#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:37:34 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/69/7246918.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_7246918
loop_
_publ_author_name
'Wang, Shuai'
'Xiang, Wenxin'
'Pan, Chen'
'Chen, Jinqiu'
'Li, Wenju'
'Zhang, Jing'
'Zhao, Jianfeng'
'Liu, Guangfeng'
_publ_section_title
;
 Changes in piezochromic luminescence of a charge transfer complex
 subjected to grinding and isotropic compression
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3861
_journal_page_last               3865
_journal_paper_doi               10.1039/D3CE00447C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '1(C16 H10 O), C10 H2 N4'
_chemical_formula_sum            'C26 H12 N4 O'
_chemical_formula_weight         396.40
_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             2022-04-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-01-30 deposited with the CCDC.	2023-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                93.490(9)
_cell_angle_beta                 100.212(8)
_cell_angle_gamma                92.313(8)
_cell_formula_units_Z            2
_cell_length_a                   7.9376(8)
_cell_length_b                   7.9412(8)
_cell_length_c                   15.8417(18)
_cell_measurement_reflns_used    3654
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      69.610
_cell_measurement_theta_min      2.841
_cell_volume                     979.59(18)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8802
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.916
_diffrn_reflns_theta_min         2.841
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1380 before and 0.0855 after correction.
The Ratio of minimum to maximum transmission is 0.6355.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.1050
_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)+(0.1704P)²+0.4305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2910
_refine_ls_wR_factor_ref         0.3339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2350
_reflns_number_total             3599
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00447c2.cif
_cod_data_source_block           cu_20220408_ny_xwx_0m
_cod_depositor_comments
'Adding full bibliography for 7246917--7246918.cif.'
_cod_database_code               7246918
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.905
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C16-C19 \\sim C16A-C19A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C15-C18 \\sim C15A-C18A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C11-C16 \\sim C11A-C16A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C24-C26 \\sim C24A-C26A
 with sigma of 0.04
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.04
 C15-C20 \\sim C15A-C20A
 with sigma of 0.04
 C17-C22 \\sim C17A-C22A
 with sigma of 0.02
 C16-C22 \\sim C16A-C22A
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.04
 C18-C21 \\sim C18A-C21A
 with sigma of 0.04
 C21-C25 \\sim C21A-C25A
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C21-C26 \\sim C21A-C26A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C15-C19 \\sim C15A-C19A
 with sigma of 0.04
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C16-C20 \\sim C16A-C20A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C17-C23 \\sim C17A-C23A
 with sigma of 0.04
 O1-C17 \\sim O1A-C17A
 with sigma of 0.04
 O1-C18 \\sim O1A-C18A
 with sigma of 0.04
 O1-C19 \\sim O1A-C19A
 with sigma of 0.04
 O1-C21 \\sim O1A-C21A
 with sigma of 0.04
 C18-C22 \\sim C18A-C22A
 with sigma of 0.04
 O1-C22 \\sim O1A-C22A
 with sigma of 0.04
 O1-C26 \\sim O1A-C26A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C11-C15 \\sim C11A-C15A
 with sigma of 0.04
 C11-C17 \\sim C11A-C17A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C12-C16 \\sim C12A-C16A
 with sigma of 0.04
 C22-C26 \\sim C22A-C26A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 C14-C19 \\sim C14A-C19A
 with sigma of 0.04
 C14-C20 \\sim C14A-C20A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O1A)=Sof(C26A)=Sof(H26A)=Sof(C25A)=Sof(H25A)=Sof(C24A)=Sof(H24A)=
 Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(C21A)=Sof(C15A)=Sof(C16A)=Sof(C11A)=
 Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=
 Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=1-FVAR(1)
 Sof(O1)=Sof(C14)=Sof(H14)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=Sof(C11)=
 Sof(H11)=Sof(C20)=Sof(H20)=Sof(C15)=Sof(C16)=Sof(C17)=Sof(C18)=Sof(C19)=
 Sof(H19)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=
 Sof(H25)=Sof(C26)=Sof(H26)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C12(H12), C11(H11), C20(H20), C19(H19), C23(H23),
 C24(H24), C25(H25), C26(H26), C5(H5), C10(H10), C26A(H26A), C25A(H25A),
 C24A(H24A), C23A(H23A), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A),
 C19A(H19A), C20A(H20A)
5.b Fitted hexagon refined as free rotating group:
 C20(C15,C16,C17,C18,C19), C26A(C25A,C24A,C23A,C22A,C21A), C15A(C16A,C11A,C12A,
 C13A,C14A)
;
_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
O1 O 0.6059(16) 0.4955(15) 0.1808(9) 0.091(3) Uani 0.457(12) 1 d D . P A 1
C14 C 0.331(3) 0.281(3) 0.4581(13) 0.115(9) Uani 0.457(12) 1 d D . P A 1
H14 H 0.304472 0.362774 0.499184 0.138 Uiso 0.457(12) 1 calc R U P A 1
C13 C 0.306(4) 0.112(3) 0.4667(19) 0.142(15) Uani 0.457(12) 1 d D . P A 1
H13 H 0.264934 0.074871 0.515568 0.170 Uiso 0.457(12) 1 calc R U P A 1
C12 C 0.340(2) -0.005(3) 0.4036(16) 0.118(17) Uani 0.457(12) 1 d D . P A 1
H12 H 0.310478 -0.121027 0.407492 0.142 Uiso 0.457(12) 1 calc R U P A 1
C11 C 0.414(2) 0.042(2) 0.3357(13) 0.073(7) Uani 0.457(12) 1 d D . P A 1
H11 H 0.446839 -0.041109 0.297013 0.088 Uiso 0.457(12) 1 calc R U P A 1
C20 C 0.4318(15) 0.5008(14) 0.3822(7) 0.098(5) Uani 0.457(12) 1 d DG . P A 1
H20 H 0.402981 0.578522 0.424713 0.117 Uiso 0.457(12) 1 calc R U P A 1
C15 C 0.3992(19) 0.3285(16) 0.3863(8) 0.065(5) Uani 0.457(12) 1 d DG . P A 1
C16 C 0.4413(19) 0.2147(11) 0.3241(9) 0.046(3) Uani 0.457(12) 1 d DG . P A 1
C17 C 0.5159(17) 0.2733(12) 0.2577(8) 0.052(4) Uani 0.457(12) 1 d DG . P A 1
C18 C 0.5485(14) 0.4456(12) 0.2536(8) 0.068(4) Uani 0.457(12) 1 d DG . P A 1
C19 C 0.5064(12) 0.5594(10) 0.3158(8) 0.102(6) Uani 0.457(12) 1 d DG . P A 1
H19 H 0.528703 0.677131 0.312954 0.123 Uiso 0.457(12) 1 calc R U P A 1
C21 C 0.616(3) 0.337(2) 0.1351(16) 0.085(5) Uani 0.457(12) 1 d D . P A 1
C22 C 0.577(3) 0.197(2) 0.1783(13) 0.057(4) Uani 0.457(12) 1 d D . P A 1
C23 C 0.594(2) 0.031(2) 0.1455(13) 0.069(5) Uani 0.457(12) 1 d D . P A 1
H23 H 0.558705 -0.063869 0.172654 0.083 Uiso 0.457(12) 1 calc R U P A 1
C24 C 0.665(4) 0.014(3) 0.0711(15) 0.110(6) Uani 0.457(12) 1 d D . P A 1
H24 H 0.688725 -0.095874 0.050099 0.131 Uiso 0.457(12) 1 calc R U P A 1
C25 C 0.701(3) 0.153(3) 0.0272(16) 0.127(7) Uani 0.457(12) 1 d D . P A 1
H25 H 0.741771 0.135824 -0.025307 0.153 Uiso 0.457(12) 1 calc R U P A 1
C26 C 0.679(2) 0.315(3) 0.0574(15) 0.116(7) Uani 0.457(12) 1 d D . P A 1
H26 H 0.704963 0.409655 0.027022 0.139 Uiso 0.457(12) 1 calc R U P A 1
N1 N 0.8388(6) 0.3200(5) 0.4836(3) 0.0854(12) Uani 1 1 d . . . . .
N2 N 0.8740(5) -0.1158(5) 0.3452(3) 0.0832(11) Uani 1 1 d . . . . .
N3 N 1.1880(6) 0.3308(5) 0.0434(3) 0.0883(12) Uani 1 1 d . . . . .
N4 N 1.1233(6) 0.7653(5) 0.1716(3) 0.0912(13) Uani 1 1 d . . . . .
C1 C 0.8855(6) 0.3217(5) 0.4188(3) 0.0706(11) Uani 1 1 d . . . . .
C2 C 0.9469(5) 0.3248(5) 0.3390(3) 0.0639(10) Uani 1 1 d . . . . .
C3 C 0.9670(5) 0.1708(5) 0.2931(3) 0.0645(10) Uani 1 1 d . . . . .
C4 C 0.9180(6) 0.0130(5) 0.3238(3) 0.0698(11) Uani 1 1 d . . . . .
C5 C 1.0347(5) 0.1740(5) 0.2182(3) 0.0630(10) Uani 1 1 d . . . . .
H5 H 1.054174 0.071086 0.188448 0.076 Uiso 1 1 calc R U . . .
C6 C 1.0734(5) 0.3249(5) 0.1870(3) 0.0626(10) Uani 1 1 d . . . . .
C7 C 1.1376(6) 0.3289(5) 0.1076(3) 0.0716(11) Uani 1 1 d . . . . .
C8 C 1.0505(5) 0.4800(5) 0.2318(3) 0.0649(10) Uani 1 1 d . . . . .
C9 C 1.0901(6) 0.6378(5) 0.1984(3) 0.0758(12) Uani 1 1 d . . . . .
C10 C 0.9875(5) 0.4781(5) 0.3074(3) 0.0677(10) Uani 1 1 d . . . . .
H10 H 0.971687 0.581315 0.337849 0.081 Uiso 1 1 calc R U . . .
O1A O 0.4462(10) 0.4891(11) 0.3346(7) 0.101(4) Uani 0.543(12) 1 d D . P A 2
C26A C 0.343(2) 0.2909(19) 0.4336(11) 0.131(10) Uani 0.543(12) 1 d DG . P A 2
H26A H 0.319816 0.383275 0.470059 0.157 Uiso 0.543(12) 1 calc R U P A 2
C25A C 0.306(2) 0.126(2) 0.4524(9) 0.122(11) Uani 0.543(12) 1 d DG . P A 2
H25A H 0.257166 0.106174 0.501720 0.146 Uiso 0.543(12) 1 calc R U P A 2
C24A C 0.3399(19) -0.0088(16) 0.3991(11) 0.107(11) Uani 0.543(12) 1 d DG . P A 2
H24A H 0.314483 -0.121273 0.411932 0.129 Uiso 0.543(12) 1 calc R U P A 2
C23A C 0.4112(17) 0.0207(14) 0.3269(9) 0.073(6) Uani 0.543(12) 1 d DG . P A 2
H23A H 0.434450 -0.071622 0.290483 0.087 Uiso 0.543(12) 1 calc R U P A 2
C22A C 0.4484(18) 0.1853(16) 0.3081(9) 0.070(4) Uani 0.543(12) 1 d DG . P A 2
C21A C 0.4144(19) 0.3204(14) 0.3615(11) 0.075(4) Uani 0.543(12) 1 d DG . P A 2
C15A C 0.644(2) 0.3398(15) 0.1166(12) 0.084(5) Uani 0.543(12) 1 d DG . P A 2
C16A C 0.587(3) 0.2201(19) 0.1671(10) 0.079(6) Uani 0.543(12) 1 d DG . P A 2
C11A C 0.609(2) 0.0497(17) 0.1491(12) 0.092(7) Uani 0.543(12) 1 d DG . P A 2
H11A H 0.570050 -0.032197 0.183570 0.111 Uiso 0.543(12) 1 calc R U P A 2
C12A C 0.687(3) -0.0010(16) 0.0806(13) 0.105(7) Uani 0.543(12) 1 d DG . P A 2
H12A H 0.702136 -0.117521 0.068347 0.127 Uiso 0.543(12) 1 calc R U P A 2
C13A C 0.744(2) 0.119(2) 0.0302(10) 0.106(5) Uani 0.543(12) 1 d DG . P A 2
H13A H 0.797649 0.084080 -0.016615 0.127 Uiso 0.543(12) 1 calc R U P A 2
C14A C 0.722(2) 0.289(2) 0.0481(10) 0.099(5) Uani 0.543(12) 1 d DG . P A 2
H14A H 0.761077 0.371006 0.013647 0.119 Uiso 0.543(12) 1 calc R U P A 2
C17A C 0.5155(19) 0.2740(13) 0.2375(10) 0.060(3) Uani 0.543(12) 1 d D . P A 2
C18A C 0.4979(15) 0.4464(14) 0.2572(9) 0.071(3) Uani 0.543(12) 1 d D . P A 2
C19A C 0.5596(17) 0.5677(13) 0.2073(10) 0.110(5) Uani 0.543(12) 1 d D . P A 2
H19A H 0.561914 0.685495 0.222359 0.133 Uiso 0.543(12) 1 calc R U P A 2
C20A C 0.617(2) 0.503(2) 0.1340(12) 0.100(4) Uani 0.543(12) 1 d D . P A 2
H20A H 0.638970 0.580222 0.093419 0.120 Uiso 0.543(12) 1 calc R U 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'
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
C18 O1 C21 101.5(11) . . ?
C13 C14 H14 121.2 . . ?
C13 C14 C15 117.6(17) . . ?
C15 C14 H14 121.2 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.9(19) . . ?
C12 C13 H13 120.1 . . ?
C13 C12 H12 119.0 . . ?
C11 C12 C13 122.1(15) . . ?
C11 C12 H12 119.0 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C16 119.5(13) . . ?
C16 C11 H11 120.2 . . ?
C15 C20 H20 120.0 . . ?
C15 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C15 C14 115.9(11) . . ?
C16 C15 C14 124.0(11) . . ?
C16 C15 C20 120.0 . . ?
C15 C16 C11 116.6(10) . . ?
C15 C16 C17 120.0 . . ?
C17 C16 C11 123.3(10) . . ?
C16 C17 C22 137.0(9) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C22 103.0(9) . . ?
O1 C18 C17 116.6(8) . . ?
O1 C18 C19 123.0(8) . . ?
C17 C18 C19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C22 C21 O1 114.5(14) . . ?
C22 C21 C26 120.3(14) . . ?
C26 C21 O1 124.8(16) . . ?
C21 C22 C17 103.8(11) . . ?
C21 C22 C23 121.8(11) . . ?
C23 C22 C17 134.4(14) . . ?
C22 C23 H23 121.5 . . ?
C24 C23 C22 116.9(12) . . ?
C24 C23 H23 121.5 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(15) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.1(16) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 H26 121.2 . . ?
C25 C26 C21 117.6(15) . . ?
C25 C26 H26 121.2 . . ?
N1 C1 C2 178.9(5) . . ?
C3 C2 C1 119.5(3) . . ?
C10 C2 C1 120.3(4) . . ?
C10 C2 C3 120.2(4) . . ?
C2 C3 C4 120.2(4) . . ?
C5 C3 C2 119.3(4) . . ?
C5 C3 C4 120.5(4) . . ?
N2 C4 C3 177.0(5) . . ?
C3 C5 H5 119.9 . . ?
C6 C5 C3 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 C8 120.8(4) . . ?
C8 C6 C7 118.8(4) . . ?
N3 C7 C6 179.3(5) . . ?
C6 C8 C9 120.4(4) . . ?
C10 C8 C6 119.4(4) . . ?
C10 C8 C9 120.1(4) . . ?
N4 C9 C8 179.5(6) . . ?
C2 C10 H10 120.0 . . ?
C8 C10 C2 120.0(4) . . ?
C8 C10 H10 120.0 . . ?
C18A O1A C21A 99.4(9) . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C21A C26A H26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A C17A 137.8(9) . . ?
C21A C22A C17A 102.2(9) . . ?
C26A C21A O1A 123.0(11) . . ?
C22A C21A O1A 116.8(11) . . ?
C22A C21A C26A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C20A C15A C16A 118.7(11) . . ?
C20A C15A C14A 121.3(11) . . ?
C15A C16A C11A 120.0 . . ?
C15A C16A C17A 119.1(10) . . ?
C11A C16A C17A 120.9(10) . . ?
C16A C11A H11A 120.0 . . ?
C12A C11A C16A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C16A C17A C22A 134.4(10) . . ?
C16A C17A C18A 120.9(11) . . ?
C18A C17A C22A 104.6(10) . . ?
O1A C18A C17A 116.6(9) . . ?
O1A C18A C19A 122.6(11) . . ?
C17A C18A C19A 119.8(11) . . ?
C18A C19A H19A 122.3 . . ?
C20A C19A C18A 115.4(11) . . ?
C20A C19A H19A 122.3 . . ?
C15A C20A C19A 125.2(13) . . ?
C15A C20A H20A 117.4 . . ?
C19A C20A H20A 117.4 . . ?
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
O1 C18 1.385(15) . ?
O1 C21 1.43(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.363(18) . ?
C14 C15 1.407(19) . ?
C13 H13 0.9500 . ?
C13 C12 1.391(17) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(14) . ?
C11 H11 0.9500 . ?
C11 C16 1.405(13) . ?
C20 H20 0.9500 . ?
C20 C15 1.3900 . ?
C20 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 C22 1.528(13) . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C21 C22 1.391(15) . ?
C21 C26 1.413(15) . ?
C22 C23 1.403(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(17) . ?
C26 H26 0.9500 . ?
N1 C1 1.152(6) . ?
N2 C4 1.157(5) . ?
N3 C7 1.158(6) . ?
N4 C9 1.159(6) . ?
C1 C2 1.434(6) . ?
C2 C3 1.414(6) . ?
C2 C10 1.392(6) . ?
C3 C4 1.436(6) . ?
C3 C5 1.388(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(5) . ?
C6 C7 1.439(6) . ?
C6 C8 1.419(6) . ?
C8 C9 1.434(6) . ?
C8 C10 1.377(6) . ?
C10 H10 0.9500 . ?
O1A C21A 1.456(15) . ?
O1A C18A 1.388(17) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.3900 . ?
C26A C21A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C22A 1.3900 . ?
C22A C21A 1.3900 . ?
C22A C17A 1.519(13) . ?
C15A C16A 1.3900 . ?
C15A C14A 1.3900 . ?
C15A C20A 1.339(17) . ?
C16A C11A 1.3900 . ?
C16A C17A 1.393(13) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C17A C18A 1.403(13) . ?
C18A C19A 1.408(16) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.399(19) . ?
C20A H20A 0.9500 . ?
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
O1 C18 C19 C20 172.8(13) . . . . ?
O1 C21 C22 C17 7(2) . . . . ?
O1 C21 C22 C23 -175(2) . . . . ?
O1 C21 C26 C25 172(2) . . . . ?
C14 C13 C12 C11 6(3) . . . . ?
C14 C15 C16 C11 -0.4(14) . . . . ?
C14 C15 C16 C17 -176.6(14) . . . . ?
C13 C14 C15 C20 -176.8(16) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C13 C12 C11 C16 -7(2) . . . . ?
C12 C11 C16 C15 3.7(14) . . . . ?
C12 C11 C16 C17 179.7(11) . . . . ?
C11 C16 C17 C18 -175.9(13) . . . . ?
C11 C16 C17 C22 5(2) . . . . ?
C20 C15 C16 C11 176.2(12) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C15 C14 C13 C12 -3(3) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C22 -179(2) . . . . ?
C16 C17 C18 O1 -173.3(12) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C17 C22 C21 171.8(14) . . . . ?
C16 C17 C22 C23 -6(4) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C22 C23 C24 -177(3) . . . . ?
C18 O1 C21 C22 -3(2) . . . . ?
C18 O1 C21 C26 -176(2) . . . . ?
C18 C17 C22 C21 -7.0(16) . . . . ?
C18 C17 C22 C23 175(2) . . . . ?
C19 C20 C15 C14 176.9(13) . . . . ?
C19 C20 C15 C16 0.0 . . . . ?
C21 O1 C18 C17 -1.9(16) . . . . ?
C21 O1 C18 C19 -175.0(14) . . . . ?
C21 C22 C23 C24 5(2) . . . . ?
C22 C17 C18 O1 5.8(14) . . . . ?
C22 C17 C18 C19 179.0(14) . . . . ?
C22 C21 C26 C25 0(3) . . . . ?
C22 C23 C24 C25 -6(3) . . . . ?
C23 C24 C25 C26 4(3) . . . . ?
C24 C25 C26 C21 -1(3) . . . . ?
C26 C21 C22 C17 180(2) . . . . ?
C26 C21 C22 C23 -2(2) . . . . ?
C1 C2 C3 C4 3.2(6) . . . . ?
C1 C2 C3 C5 -176.7(4) . . . . ?
C1 C2 C10 C8 178.3(4) . . . . ?
C2 C3 C5 C6 -3.2(6) . . . . ?
C3 C2 C10 C8 -1.2(6) . . . . ?
C3 C5 C6 C7 -177.7(4) . . . . ?
C3 C5 C6 C8 2.0(6) . . . . ?
C4 C3 C5 C6 176.8(4) . . . . ?
C5 C6 C8 C9 -179.5(4) . . . . ?
C5 C6 C8 C10 -0.4(6) . . . . ?
C6 C8 C10 C2 0.0(6) . . . . ?
C7 C6 C8 C9 0.2(6) . . . . ?
C7 C6 C8 C10 179.3(4) . . . . ?
C9 C8 C10 C2 179.1(4) . . . . ?
C10 C2 C3 C4 -177.2(4) . . . . ?
C10 C2 C3 C5 2.8(6) . . . . ?
O1A C18A C19A C20A 175.9(13) . . . . ?
C26A C25A C24A C23A 0.0 . . . . ?
C25A C26A C21A O1A 175.8(12) . . . . ?
C25A C26A C21A C22A 0.0 . . . . ?
C25A C24A C23A C22A 0.0 . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C24A C23A C22A C17A -176.4(14) . . . . ?
C23A C22A C21A O1A -176.1(12) . . . . ?
C23A C22A C21A C26A 0.0 . . . . ?
C23A C22A C17A C16A -10(3) . . . . ?
C23A C22A C17A C18A 172.4(12) . . . . ?
C22A C17A C18A O1A 6.4(13) . . . . ?
C22A C17A C18A C19A 175.7(12) . . . . ?
C21A O1A C18A C17A -5.3(12) . . . . ?
C21A O1A C18A C19A -174.2(13) . . . . ?
C21A C26A C25A C24A 0.0 . . . . ?
C21A C22A C17A C16A 174(2) . . . . ?
C21A C22A C17A C18A -4.3(10) . . . . ?
C15A C16A C11A C12A 0.0 . . . . ?
C15A C16A C17A C22A -176.7(13) . . . . ?
C15A C16A C17A C18A 1(2) . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C16A C15A C20A C19A 10(3) . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
C16A C17A C18A O1A -171.8(15) . . . . ?
C16A C17A C18A C19A -3(2) . . . . ?
C11A C16A C17A C22A 1(3) . . . . ?
C11A C16A C17A C18A 178.2(12) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C14A C15A C16A C11A 0.0 . . . . ?
C14A C15A C16A C17A 177.3(19) . . . . ?
C14A C15A C20A C19A -171.4(14) . . . . ?
C17A C22A C21A O1A 1.4(10) . . . . ?
C17A C22A C21A C26A 177.5(10) . . . . ?
C17A C16A C11A C12A -177.2(19) . . . . ?
C17A C18A C19A C20A 7.3(19) . . . . ?
C18A O1A C21A C26A -173.9(10) . . . . ?
C18A O1A C21A C22A 2.0(10) . . . . ?
C18A C19A C20A C15A -12(3) . . . . ?
C20A C15A C16A C11A 178(2) . . . . ?
C20A C15A C16A C17A -4.5(19) . . . . ?
C20A C15A C14A C13A -178(2) . . . . ?
