#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/90/7229024.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_7229024
loop_
_publ_author_name
'Qian, Lebin'
'Zhou, Yibin'
'Liu, Miaochang'
'Huang, Xiaobo'
'Wu, Ge'
'Gao, Wenxia'
'Ding, Jinchang'
'Wu, Huayue'
_publ_section_title
;
 Mechanofluorochromic properties of fluorescent molecules based on a
 dicyanomethylene-4H-pyran and indole isomer containing different alkyl
 chains via an alkene module
;
_journal_issue                   67
_journal_name_full               'RSC Adv.'
_journal_page_first              42180
_journal_paper_doi               10.1039/C7RA06951K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C38 H38 N4 O6'
_chemical_formula_weight         646.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-06-06 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                101.290(3)
_cell_angle_beta                 103.112(3)
_cell_angle_gamma                109.122(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4610(14)
_cell_length_b                   12.7008(17)
_cell_length_c                   14.931(3)
_cell_measurement_reflns_used    2447
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      2.56
_cell_volume                     1745.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13631
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.9768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1430P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2363
_reflns_number_gt                3562
_reflns_number_total             6740
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c7ra06951k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1745.0(5)
_cod_database_code               7229024
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O -0.03583(17) 0.06295(15) 0.41016(12) 0.0513(5) Uani 1 1 d .
O2 O 0.7997(3) 0.2235(3) 0.3124(2) 0.1027(9) Uani 1 1 d .
O3 O 1.0519(4) 0.3924(4) 0.3134(4) 0.1479(14) Uani 1 1 d .
O4 O 0.7942(3) 0.8137(2) 1.04794(17) 0.0936(8) Uani 1 1 d .
O5 O 0.6330(3) 0.6500(2) 0.86946(19) 0.1027(9) Uani 1 1 d .
O6 O 0.5960(6) 0.4621(6) 0.5476(5) 0.233(3) Uani 1 1 d .
N1 N 0.3418(3) 0.4866(2) 0.77421(18) 0.0688(7) Uani 1 1 d .
H1 H 0.4277 0.5369 0.8026 0.083 Uiso 1 1 calc R
N2 N 0.5018(3) 0.0916(2) 0.28189(19) 0.0678(7) Uani 1 1 d .
H2 H 0.5932 0.1256 0.3003 0.081 Uiso 1 1 calc R
N3 N -0.6224(3) -0.1710(3) 0.4156(3) 0.0951(10) Uani 1 1 d .
N4 N -0.5601(3) -0.3320(3) 0.1477(2) 0.0899(10) Uani 1 1 d .
C1 C 0.2979(3) 0.4024(3) 0.6896(2) 0.0624(8) Uani 1 1 d .
H1A H 0.3566 0.3897 0.6540 0.075 Uiso 1 1 calc R
C2 C 0.2286(3) 0.4794(2) 0.80752(19) 0.0583(7) Uani 1 1 d .
C3 C 0.2215(4) 0.5453(3) 0.8907(2) 0.0755(10) Uani 1 1 d .
H3 H 0.3027 0.6058 0.9347 0.091 Uiso 1 1 calc R
C4 C 0.0925(4) 0.5194(3) 0.9064(2) 0.0810(10) Uani 1 1 d .
H4 H 0.0861 0.5635 0.9616 0.097 Uiso 1 1 calc R
C5 C -0.0288(4) 0.4288(3) 0.8421(2) 0.0787(10) Uani 1 1 d .
H5 H -0.1150 0.4125 0.8549 0.094 Uiso 1 1 calc R
C6 C -0.0234(3) 0.3623(3) 0.7591(2) 0.0655(8) Uani 1 1 d .
H6 H -0.1057 0.3022 0.7158 0.079 Uiso 1 1 calc R
C7 C 0.1075(3) 0.3861(2) 0.74072(18) 0.0511(7) Uani 1 1 d .
C8 C 0.1541(3) 0.3383(2) 0.66403(19) 0.0506(7) Uani 1 1 d .
C9 C 0.0785(3) 0.2417(2) 0.57824(18) 0.0520(7) Uani 1 1 d .
H9 H 0.1320 0.2270 0.5391 0.062 Uiso 1 1 calc R
C10 C -0.0592(3) 0.1702(2) 0.54747(18) 0.0509(7) Uani 1 1 d .
H10 H -0.1160 0.1836 0.5845 0.061 Uiso 1 1 calc R
C11 C -0.1248(3) 0.0742(2) 0.46096(17) 0.0469(6) Uani 1 1 d .
C12 C -0.2639(3) -0.0019(2) 0.42967(18) 0.0499(7) Uani 1 1 d .
H12 H -0.3228 0.0060 0.4665 0.060 Uiso 1 1 calc R
C13 C -0.3199(3) -0.0926(2) 0.34203(19) 0.0480(6) Uani 1 1 d .
C14 C -0.2242(3) -0.0955(2) 0.28837(18) 0.0524(7) Uani 1 1 d .
H14 H -0.2575 -0.1495 0.2279 0.063 Uiso 1 1 calc R
C15 C -0.0854(3) -0.0212(2) 0.32353(17) 0.0493(6) Uani 1 1 d .
C16 C 0.0216(3) -0.0228(2) 0.27906(19) 0.0544(7) Uani 1 1 d .
H16 H -0.0076 -0.0724 0.2170 0.065 Uiso 1 1 calc R
C17 C 0.1618(3) 0.0424(2) 0.32070(19) 0.0537(7) Uani 1 1 d .
H17 H 0.1874 0.0943 0.3813 0.064 Uiso 1 1 calc R
C18 C 0.2765(3) 0.0420(2) 0.28364(19) 0.0517(7) Uani 1 1 d .
C19 C 0.4175(3) 0.1113(3) 0.3337(2) 0.0637(8) Uani 1 1 d .
H19 H 0.4499 0.1642 0.3946 0.076 Uiso 1 1 calc R
C20 C 0.4199(3) 0.0093(3) 0.1954(2) 0.0565(7) Uani 1 1 d .
C21 C 0.2762(3) -0.0248(2) 0.19351(19) 0.0503(6) Uani 1 1 d .
C22 C 0.1719(3) -0.1090(3) 0.1113(2) 0.0625(8) Uani 1 1 d .
H22 H 0.0761 -0.1336 0.1071 0.075 Uiso 1 1 calc R
C23 C 0.2128(4) -0.1550(3) 0.0366(2) 0.0741(9) Uani 1 1 d .
H23 H 0.1434 -0.2113 -0.0179 0.089 Uiso 1 1 calc R
C24 C 0.3535(4) -0.1201(3) 0.0402(3) 0.0759(9) Uani 1 1 d .
H24 H 0.3771 -0.1529 -0.0118 0.091 Uiso 1 1 calc R
C25 C 0.4594(4) -0.0377(3) 0.1194(3) 0.0701(9) Uani 1 1 d .
H25 H 0.5546 -0.0140 0.1220 0.084 Uiso 1 1 calc R
C26 C -0.5513(3) -0.1720(3) 0.3677(2) 0.0653(8) Uani 1 1 d .
C27 C -0.4603(3) -0.1736(2) 0.3104(2) 0.0544(7) Uani 1 1 d .
C28 C -0.5167(3) -0.2623(3) 0.2199(2) 0.0624(8) Uani 1 1 d .
C29 C 0.8533(5) 0.2151(5) 0.2349(3) 0.1102(14) Uani 1 1 d .
H29A H 0.8069 0.2453 0.1883 0.132 Uiso 1 1 calc R
H29B H 0.8300 0.1336 0.2040 0.132 Uiso 1 1 calc R
C30 C 1.0055(5) 0.2779(6) 0.2628(5) 0.1329(18) Uani 1 1 d .
H30A H 1.0520 0.2399 0.3017 0.159 Uiso 1 1 calc R
H30B H 1.0344 0.2734 0.2054 0.159 Uiso 1 1 calc R
C31 C 1.0004(5) 0.4053(5) 0.3891(4) 0.1242(17) Uani 1 1 d .
H31A H 1.0231 0.4875 0.4164 0.149 Uiso 1 1 calc R
H31B H 1.0492 0.3793 0.4381 0.149 Uiso 1 1 calc R
C32 C 0.8458(5) 0.3413(4) 0.3652(4) 0.1193(16) Uani 1 1 d .
H32A H 0.8211 0.3452 0.4242 0.143 Uiso 1 1 calc R
H32B H 0.7960 0.3788 0.3280 0.143 Uiso 1 1 calc R
C33 C 0.7545(5) 0.6952(4) 1.0347(3) 0.1104(15) Uani 1 1 d .
H33A H 0.6669 0.6657 1.0502 0.132 Uiso 1 1 calc R
H33B H 0.8275 0.6828 1.0794 0.132 Uiso 1 1 calc R
C34 C 0.7338(6) 0.6306(4) 0.9410(3) 0.1225(18) Uani 1 1 d .
H34A H 0.6997 0.5483 0.9364 0.147 Uiso 1 1 calc R
H34B H 0.8243 0.6520 0.9282 0.147 Uiso 1 1 calc R
C35 C 0.6745(6) 0.7700(4) 0.8814(3) 0.1213(18) Uani 1 1 d .
H35A H 0.7619 0.7986 0.8654 0.146 Uiso 1 1 calc R
H35B H 0.6015 0.7828 0.8371 0.146 Uiso 1 1 calc R
C36 C 0.6961(6) 0.8331(4) 0.9747(4) 0.1229(17) Uani 1 1 d .
H36A H 0.6051 0.8128 0.9869 0.147 Uiso 1 1 calc R
H36B H 0.7315 0.9155 0.9797 0.147 Uiso 1 1 calc R
C37 C 0.4612(4) 0.3860(3) 0.5064(3) 0.0819(10) Uani 1 1 d .
H37A H 0.4077 0.3901 0.5513 0.098 Uiso 1 1 calc R
H37B H 0.4582 0.3075 0.4881 0.098 Uiso 1 1 calc R
C38 C 0.4035(6) 0.4120(5) 0.4284(6) 0.163(3) Uani 1 1 d .
H38A H 0.3060 0.3560 0.3975 0.196 Uiso 1 1 calc R
H38B H 0.4560 0.4050 0.3833 0.196 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'
O O 0.0106 0.0060 '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
C11 O1 C15 120.6(2) . .
C29 O2 C32 110.1(4) . .
C31 O3 C30 111.5(5) . .
C33 O4 C36 109.5(3) . .
C35 O5 C34 109.6(3) . .
C37 O6 C38 108.3(5) . 2_666
C1 N1 C2 109.6(2) . .
C1 N1 H1 125.2 . .
C2 N1 H1 125.2 . .
C19 N2 C20 109.7(2) . .
C19 N2 H2 125.1 . .
C20 N2 H2 125.1 . .
N1 C1 C8 110.2(3) . .
N1 C1 H1A 124.9 . .
C8 C1 H1A 124.9 . .
N1 C2 C3 130.6(3) . .
N1 C2 C7 107.8(2) . .
C3 C2 C7 121.7(3) . .
C4 C3 C2 118.5(3) . .
C4 C3 H3 120.8 . .
C2 C3 H3 120.8 . .
C3 C4 C5 121.4(3) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C6 C5 C4 120.8(3) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 119.4(3) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C6 C7 C2 118.2(3) . .
C6 C7 C8 135.3(2) . .
C2 C7 C8 106.5(2) . .
C1 C8 C9 122.5(3) . .
C1 C8 C7 106.0(2) . .
C9 C8 C7 131.4(2) . .
C10 C9 C8 128.2(3) . .
C10 C9 H9 115.9 . .
C8 C9 H9 115.9 . .
C9 C10 C11 124.1(2) . .
C9 C10 H10 117.9 . .
C11 C10 H10 117.9 . .
O1 C11 C12 120.8(2) . .
O1 C11 C10 114.1(2) . .
C12 C11 C10 125.1(2) . .
C11 C12 C13 121.0(2) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C27 C13 C12 121.9(2) . .
C27 C13 C14 122.3(2) . .
C12 C13 C14 115.8(2) . .
C15 C14 C13 121.3(2) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C14 C15 O1 120.3(2) . .
C14 C15 C16 125.7(2) . .
O1 C15 C16 114.0(2) . .
C17 C16 C15 124.6(2) . .
C17 C16 H16 117.7 . .
C15 C16 H16 117.7 . .
C16 C17 C18 128.3(3) . .
C16 C17 H17 115.9 . .
C18 C17 H17 115.9 . .
C19 C18 C17 123.4(3) . .
C19 C18 C21 105.7(2) . .
C17 C18 C21 130.9(2) . .
N2 C19 C18 110.4(3) . .
N2 C19 H19 124.8 . .
C18 C19 H19 124.8 . .
N2 C20 C25 130.2(3) . .
N2 C20 C21 107.4(2) . .
C25 C20 C21 122.4(3) . .
C22 C21 C20 117.8(2) . .
C22 C21 C18 135.5(3) . .
C20 C21 C18 106.7(2) . .
C23 C22 C21 119.1(3) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C24 C23 C22 121.9(3) . .
C24 C23 H23 119.0 . .
C22 C23 H23 119.0 . .
C25 C24 C23 121.0(3) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C24 C25 C20 117.8(3) . .
C24 C25 H25 121.1 . .
C20 C25 H25 121.1 . .
N3 C26 C27 178.4(4) . .
C13 C27 C26 121.1(2) . .
C13 C27 C28 121.1(3) . .
C26 C27 C28 117.8(2) . .
N4 C28 C27 179.2(4) . .
O2 C29 C30 113.0(4) . .
O2 C29 H29A 109.0 . .
C30 C29 H29A 109.0 . .
O2 C29 H29B 109.0 . .
C30 C29 H29B 109.0 . .
H29A C29 H29B 107.8 . .
O3 C30 C29 114.2(5) . .
O3 C30 H30A 108.7 . .
C29 C30 H30A 108.7 . .
O3 C30 H30B 108.7 . .
C29 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
O3 C31 C32 114.8(5) . .
O3 C31 H31A 108.6 . .
C32 C31 H31A 108.6 . .
O3 C31 H31B 108.6 . .
C32 C31 H31B 108.6 . .
H31A C31 H31B 107.5 . .
O2 C32 C31 112.6(4) . .
O2 C32 H32A 109.1 . .
C31 C32 H32A 109.1 . .
O2 C32 H32B 109.1 . .
C31 C32 H32B 109.1 . .
H32A C32 H32B 107.8 . .
O4 C33 C34 114.3(4) . .
O4 C33 H33A 108.7 . .
C34 C33 H33A 108.7 . .
O4 C33 H33B 108.7 . .
C34 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
C33 C34 O5 112.1(4) . .
C33 C34 H34A 109.2 . .
O5 C34 H34A 109.2 . .
C33 C34 H34B 109.2 . .
O5 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C36 C35 O5 112.7(4) . .
C36 C35 H35A 109.1 . .
O5 C35 H35A 109.1 . .
C36 C35 H35B 109.1 . .
O5 C35 H35B 109.1 . .
H35A C35 H35B 107.8 . .
C35 C36 O4 114.2(4) . .
C35 C36 H36A 108.7 . .
O4 C36 H36A 108.7 . .
C35 C36 H36B 108.7 . .
O4 C36 H36B 108.7 . .
H36A C36 H36B 107.6 . .
O6 C37 C38 108.7(5) . .
O6 C37 H37A 109.9 . .
C38 C37 H37A 109.9 . .
O6 C37 H37B 109.9 . .
C38 C37 H37B 109.9 . .
H37A C37 H37B 108.3 . .
C37 C38 O6 112.9(6) . 2_666
C37 C38 H38A 109.0 . .
O6 C38 H38A 109.0 2_666 .
C37 C38 H38B 109.0 . .
O6 C38 H38B 109.0 2_666 .
H38A C38 H38B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C11 1.351(3) .
O1 C15 1.369(3) .
O2 C29 1.396(5) .
O2 C32 1.409(5) .
O3 C31 1.362(6) .
O3 C30 1.364(6) .
O4 C33 1.384(5) .
O4 C36 1.439(5) .
O5 C35 1.403(5) .
O5 C34 1.441(5) .
O6 C37 1.335(7) .
O6 C38 1.566(8) 2_666
N1 C1 1.355(4) .
N1 C2 1.368(4) .
N1 H1 0.8600 .
N2 C19 1.347(4) .
N2 C20 1.371(4) .
N2 H2 0.8600 .
N3 C26 1.143(4) .
N4 C28 1.137(4) .
C1 C8 1.374(4) .
C1 H1A 0.9300 .
C2 C3 1.387(4) .
C2 C7 1.409(4) .
C3 C4 1.367(5) .
C3 H3 0.9300 .
C4 C5 1.384(5) .
C4 H4 0.9300 .
C5 C6 1.380(4) .
C5 H5 0.9300 .
C6 C7 1.405(4) .
C6 H6 0.9300 .
C7 C8 1.446(4) .
C8 C9 1.436(4) .
C9 C10 1.338(4) .
C9 H9 0.9300 .
C10 C11 1.435(4) .
C10 H10 0.9300 .
C11 C12 1.365(4) .
C12 C13 1.415(4) .
C12 H12 0.9300 .
C13 C27 1.395(4) .
C13 C14 1.422(4) .
C14 C15 1.355(4) .
C14 H14 0.9300 .
C15 C16 1.429(4) .
C16 C17 1.346(4) .
C16 H16 0.9300 .
C17 C18 1.432(4) .
C17 H17 0.9300 .
C18 C19 1.379(4) .
C18 C21 1.442(4) .
C19 H19 0.9300 .
C20 C25 1.386(4) .
C20 C21 1.414(4) .
C21 C22 1.398(4) .
C22 C23 1.376(4) .
C22 H22 0.9300 .
C23 C24 1.375(5) .
C23 H23 0.9300 .
C24 C25 1.372(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.419(4) .
C27 C28 1.432(4) .
C29 C30 1.443(7) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.472(6) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.405(6) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.391(6) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.338(8) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 O6 1.566(8) 2_666
C38 H38A 0.9700 .
C38 H38B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2 O2 0.86 2.05 2.892(4) 164.2
N1 H1 O5 0.86 2.03 2.889(4) 177.6
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_4
C2 N1 C1 C8 0.9(4) . .
C1 N1 C2 C3 179.2(3) . .
C1 N1 C2 C7 0.0(3) . .
N1 C2 C3 C4 179.8(3) . .
C7 C2 C3 C4 -1.2(5) . .
C2 C3 C4 C5 0.8(5) . .
C3 C4 C5 C6 -0.7(6) . .
C4 C5 C6 C7 0.9(5) . .
C5 C6 C7 C2 -1.3(4) . .
C5 C6 C7 C8 -179.2(3) . .
N1 C2 C7 C6 -179.3(3) . .
C3 C2 C7 C6 1.4(4) . .
N1 C2 C7 C8 -0.9(3) . .
C3 C2 C7 C8 179.9(3) . .
N1 C1 C8 C9 -179.0(3) . .
N1 C1 C8 C7 -1.4(3) . .
C6 C7 C8 C1 179.4(3) . .
C2 C7 C8 C1 1.4(3) . .
C6 C7 C8 C9 -3.3(5) . .
C2 C7 C8 C9 178.6(3) . .
C1 C8 C9 C10 177.2(3) . .
C7 C8 C9 C10 0.3(5) . .
C8 C9 C10 C11 -178.8(3) . .
C15 O1 C11 C12 3.6(4) . .
C15 O1 C11 C10 -176.6(2) . .
C9 C10 C11 O1 -1.8(4) . .
C9 C10 C11 C12 178.0(3) . .
O1 C11 C12 C13 -1.7(4) . .
C10 C11 C12 C13 178.5(3) . .
C11 C12 C13 C27 177.8(3) . .
C11 C12 C13 C14 -2.5(4) . .
C27 C13 C14 C15 -175.3(3) . .
C12 C13 C14 C15 5.0(4) . .
C13 C14 C15 O1 -3.4(4) . .
C13 C14 C15 C16 174.8(3) . .
C11 O1 C15 C14 -1.0(4) . .
C11 O1 C15 C16 -179.4(2) . .
C14 C15 C16 C17 -171.5(3) . .
O1 C15 C16 C17 6.8(4) . .
C15 C16 C17 C18 176.5(3) . .
C16 C17 C18 C19 -178.6(3) . .
C16 C17 C18 C21 0.9(5) . .
C20 N2 C19 C18 0.5(4) . .
C17 C18 C19 N2 179.2(3) . .
C21 C18 C19 N2 -0.4(3) . .
C19 N2 C20 C25 179.6(3) . .
C19 N2 C20 C21 -0.4(3) . .
N2 C20 C21 C22 179.9(3) . .
C25 C20 C21 C22 -0.1(4) . .
N2 C20 C21 C18 0.2(3) . .
C25 C20 C21 C18 -179.8(3) . .
C19 C18 C21 C22 -179.6(3) . .
C17 C18 C21 C22 0.8(5) . .
C19 C18 C21 C20 0.1(3) . .
C17 C18 C21 C20 -179.4(3) . .
C20 C21 C22 C23 0.2(4) . .
C18 C21 C22 C23 179.9(3) . .
C21 C22 C23 C24 -0.4(5) . .
C22 C23 C24 C25 0.3(6) . .
C23 C24 C25 C20 -0.1(5) . .
N2 C20 C25 C24 180.0(3) . .
C21 C20 C25 C24 0.0(5) . .
C12 C13 C27 C26 -3.4(4) . .
C14 C13 C27 C26 176.9(3) . .
C12 C13 C27 C28 177.7(3) . .
C14 C13 C27 C28 -2.0(4) . .
N3 C26 C27 C13 -56(14) . .
N3 C26 C27 C28 122(13) . .
C13 C27 C28 N4 -12(29) . .
C26 C27 C28 N4 169(100) . .
C32 O2 C29 C30 52.0(6) . .
C31 O3 C30 C29 51.3(7) . .
O2 C29 C30 O3 -54.2(7) . .
C30 O3 C31 C32 -49.3(7) . .
C29 O2 C32 C31 -49.5(6) . .
O3 C31 C32 O2 49.8(7) . .
C36 O4 C33 C34 51.6(6) . .
O4 C33 C34 O5 -54.8(6) . .
C35 O5 C34 C33 53.3(6) . .
C34 O5 C35 C36 -53.3(6) . .
O5 C35 C36 O4 54.0(7) . .
C33 O4 C36 C35 -51.2(6) . .
C38 O6 C37 C38 57.0(8) 2_666 .
O6 C37 C38 O6 -59.8(7) . 2_666
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139203903
