#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/06/7150636.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_7150636
loop_
_publ_author_name
'Hiscock, Jennifer R.'
'Caltagirone, Claudia'
'Light, Mark E.'
'Hursthouse, Michael B.'
'Gale, Philip A.'
_publ_section_title
;
 Fluorescent carbazolylurea anion receptors
;
_journal_issue                   9
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              1781
_journal_page_last               1783
_journal_paper_doi               10.1039/b900178f
_journal_volume                  7
_journal_year                    2009
_chemical_formula_sum            'C43 H57 N5 O3'
_chemical_formula_weight         691.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0933(2)
_cell_length_b                   26.7833(6)
_cell_length_c                   13.2013(3)
_cell_measurement_reflns_used    32663
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3883.60(14)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40088
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0674
_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)+(0.0529P)²+2.5142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                5380
_reflns_number_total             8914
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b900178f.txt
_cod_data_source_block           2008jh0004
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7150636
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C26 C 0.6302(2) 0.12556(9) 0.32971(18) 0.0252(5) Uani 1 1 d . . .
C27 C 0.7470(2) 0.10892(10) 0.2939(2) 0.0361(6) Uani 1 1 d . . .
H27A H 0.8033 0.1363 0.2987 0.054 Uiso 1 1 calc R . .
H27B H 0.7303 0.0979 0.2242 0.054 Uiso 1 1 calc R . .
H27C H 0.7817 0.0819 0.3362 0.054 Uiso 1 1 calc R . .
C28 C 0.6301(2) 0.17892(9) 0.77934(18) 0.0284(6) Uani 1 1 d . . .
H28A H 0.6021 0.1488 0.8096 0.034 Uiso 1 1 calc R . .
H28B H 0.7029 0.1900 0.8228 0.034 Uiso 1 1 calc R . .
C29 C 0.6912(2) 0.21227(9) 0.61601(18) 0.0247(5) Uani 1 1 d . . .
H29A H 0.7037 0.2024 0.5475 0.030 Uiso 1 1 calc R . .
H29B H 0.6198 0.2336 0.6095 0.030 Uiso 1 1 calc R . .
C30 C 0.7759(2) 0.13209(9) 0.69360(19) 0.0299(6) Uani 1 1 d . . .
H30A H 0.8397 0.1499 0.7368 0.036 Uiso 1 1 calc R . .
H30B H 0.7553 0.1029 0.7313 0.036 Uiso 1 1 calc R . .
C31 C 0.5592(2) 0.13968(9) 0.60924(18) 0.0279(5) Uani 1 1 d . . .
H31A H 0.4900 0.1622 0.6020 0.033 Uiso 1 1 calc R . .
H31B H 0.5817 0.1349 0.5415 0.033 Uiso 1 1 calc R . .
C33 C 0.5333(2) 0.21870(10) 0.77984(18) 0.0300(6) Uani 1 1 d . . .
H33A H 0.4623 0.2098 0.7316 0.036 Uiso 1 1 calc R . .
H33B H 0.5641 0.2504 0.7588 0.036 Uiso 1 1 calc R . .
C34 C 0.8264(2) 0.11457(10) 0.5987(2) 0.0362(6) Uani 1 1 d . . .
H34A H 0.8452 0.1432 0.5587 0.043 Uiso 1 1 calc R . .
H34B H 0.7660 0.0944 0.5568 0.043 Uiso 1 1 calc R . .
C35 C 0.8000(2) 0.24270(9) 0.66255(18) 0.0282(5) Uani 1 1 d . . .
H35A H 0.8745 0.2252 0.6539 0.034 Uiso 1 1 calc R . .
H35B H 0.7979 0.2470 0.7352 0.034 Uiso 1 1 calc R . .
C36 C 0.5175(2) 0.08984(10) 0.6457(2) 0.0367(6) Uani 1 1 d . . .
H36A H 0.4950 0.0933 0.7138 0.044 Uiso 1 1 calc R . .
H36B H 0.5831 0.0657 0.6489 0.044 Uiso 1 1 calc R . .
C37 C 0.4978(2) 0.22365(10) 0.88640(19) 0.0308(6) Uani 1 1 d . . .
H37A H 0.5708 0.2271 0.9357 0.037 Uiso 1 1 calc R . .
H37B H 0.4561 0.1935 0.9029 0.037 Uiso 1 1 calc R . .
C38 C 0.7983(2) 0.29359(9) 0.61098(19) 0.0297(6) Uani 1 1 d . . .
H38A H 0.7758 0.2894 0.5378 0.036 Uiso 1 1 calc R . .
H38B H 0.7368 0.3143 0.6356 0.036 Uiso 1 1 calc R . .
C39 C 0.9418(3) 0.08373(12) 0.6299(2) 0.0514(8) Uani 1 1 d . . .
H39A H 0.9967 0.1023 0.6798 0.062 Uiso 1 1 calc R . .
H39B H 0.9203 0.0530 0.6620 0.062 Uiso 1 1 calc R . .
C40 C 0.4082(3) 0.07174(10) 0.5717(2) 0.0426(7) Uani 1 1 d . . .
H40A H 0.3436 0.0963 0.5692 0.051 Uiso 1 1 calc R . .
H40B H 0.4315 0.0693 0.5037 0.051 Uiso 1 1 calc R . .
C41 C 1.0061(3) 0.07120(14) 0.5396(3) 0.0704(11) Uani 1 1 d . . .
H41A H 0.9526 0.0522 0.4906 0.106 Uiso 1 1 calc R . .
H41B H 1.0777 0.0519 0.5625 0.106 Uiso 1 1 calc R . .
H41C H 1.0290 0.1015 0.5084 0.106 Uiso 1 1 calc R . .
C42 C 0.9205(2) 0.32013(10) 0.6311(2) 0.0376(6) Uani 1 1 d . . .
H42A H 0.9456 0.3226 0.7035 0.056 Uiso 1 1 calc R . .
H42B H 0.9130 0.3530 0.6019 0.056 Uiso 1 1 calc R . .
H42C H 0.9800 0.3015 0.6005 0.056 Uiso 1 1 calc R . .
C43 C 0.4151(2) 0.26856(10) 0.8947(2) 0.0374(6) Uani 1 1 d . . .
H43A H 0.4551 0.2983 0.8763 0.056 Uiso 1 1 calc R . .
H43B H 0.3980 0.2715 0.9638 0.056 Uiso 1 1 calc R . .
H43C H 0.3403 0.2641 0.8494 0.056 Uiso 1 1 calc R . .
C44 C 0.3600(3) 0.02191(11) 0.6003(3) 0.0615(10) Uani 1 1 d . . .
H44A H 0.4238 -0.0025 0.6044 0.092 Uiso 1 1 calc R . .
H44B H 0.2941 0.0119 0.5493 0.092 Uiso 1 1 calc R . .
H44C H 0.3314 0.0245 0.6654 0.092 Uiso 1 1 calc R . .
C1 C 1.1815(2) 0.16987(10) -0.1828(2) 0.0333(6) Uani 1 1 d . . .
H1A H 1.2083 0.1894 -0.2335 0.040 Uiso 1 1 calc R . .
C2 C 1.2287(2) 0.12273(10) -0.1600(2) 0.0376(7) Uani 1 1 d . . .
H2A H 1.2881 0.1103 -0.1964 0.045 Uiso 1 1 calc R . .
C3 C 1.1891(2) 0.09330(10) -0.0836(2) 0.0386(7) Uani 1 1 d . . .
H3A H 1.2231 0.0619 -0.0697 0.046 Uiso 1 1 calc R . .
C4 C 1.1007(2) 0.11016(9) -0.0286(2) 0.0338(6) Uani 1 1 d . . .
H4A H 1.0747 0.0905 0.0222 0.041 Uiso 1 1 calc R . .
C5 C 1.0505(2) 0.15765(9) -0.05082(19) 0.0275(5) Uani 1 1 d . . .
C6 C 1.0926(2) 0.18697(9) -0.12712(19) 0.0285(6) Uani 1 1 d . . .
C7 C 0.9603(2) 0.18724(9) -0.00844(19) 0.0271(5) Uani 1 1 d . . .
C8 C 0.9529(2) 0.23315(8) -0.06164(17) 0.0241(5) Uani 1 1 d . . .
C9 C 0.8871(2) 0.17931(9) 0.06794(19) 0.0292(6) Uani 1 1 d . . .
H9 H 0.8922 0.1497 0.1050 0.035 Uiso 1 1 calc R . .
C10 C 0.8068(2) 0.21643(9) 0.08731(19) 0.0311(6) Uani 1 1 d . . .
H10 H 0.7566 0.2112 0.1372 0.037 Uiso 1 1 calc R . .
C11 C 0.7992(2) 0.26172(9) 0.03353(18) 0.0271(5) Uani 1 1 d . . .
H11 H 0.7443 0.2860 0.0483 0.032 Uiso 1 1 calc R . .
C12 C 0.8724(2) 0.27086(8) -0.04140(18) 0.0243(5) Uani 1 1 d . . .
C13 C 0.7685(2) 0.34280(9) -0.13268(18) 0.0262(5) Uani 1 1 d . . .
C14 C 0.7139(2) 0.41991(8) -0.23492(18) 0.0256(5) Uani 1 1 d . . .
C15 C 0.7627(2) 0.45771(8) -0.29084(18) 0.0241(5) Uani 1 1 d . . .
C16 C 0.6892(2) 0.49367(8) -0.34748(18) 0.0258(5) Uani 1 1 d . . .
C17 C 0.5627(2) 0.49221(9) -0.3493(2) 0.0305(6) Uani 1 1 d . . .
H17 H 0.5125 0.5155 -0.3866 0.037 Uiso 1 1 calc R . .
C18 C 0.5147(2) 0.45525(9) -0.2942(2) 0.0317(6) Uani 1 1 d . . .
H18 H 0.4310 0.4541 -0.2942 0.038 Uiso 1 1 calc R . .
C19 C 0.5882(2) 0.41937(9) -0.23802(19) 0.0296(6) Uani 1 1 d . . .
H19 H 0.5522 0.3949 -0.2023 0.036 Uiso 1 1 calc R . .
C20 C 0.7705(2) 0.52573(8) -0.39425(18) 0.0247(5) Uani 1 1 d . . .
C21 C 0.8897(2) 0.50770(8) -0.36326(18) 0.0242(5) Uani 1 1 d . . .
C22 C 0.7541(2) 0.56748(9) -0.45837(19) 0.0288(6) Uani 1 1 d . . .
H22 H 0.6764 0.5798 -0.4800 0.035 Uiso 1 1 calc R . .
C23 C 0.8544(2) 0.59010(9) -0.48914(19) 0.0304(6) Uani 1 1 d . . .
H23 H 0.8441 0.6179 -0.5318 0.037 Uiso 1 1 calc R . .
C24 C 0.9716(2) 0.57185(9) -0.45701(18) 0.0289(6) Uani 1 1 d . . .
H24 H 1.0380 0.5879 -0.4784 0.035 Uiso 1 1 calc R . .
C25 C 0.9912(2) 0.53041(9) -0.39399(18) 0.0273(5) Uani 1 1 d . . .
H25 H 1.0693 0.5183 -0.3731 0.033 Uiso 1 1 calc R . .
N1 N 0.88371(17) 0.46651(7) -0.30122(15) 0.0256(4) Uani 1 1 d . . .
H1 H 0.9449 0.4492 -0.2736 0.031 Uiso 1 1 calc R . .
N2 N 0.79526(17) 0.38585(7) -0.18099(15) 0.0263(5) Uani 1 1 d . . .
H2 H 0.8713 0.3929 -0.1779 0.032 Uiso 1 1 calc R . .
N3 N 0.87224(17) 0.31643(7) -0.09594(15) 0.0252(4) Uani 1 1 d . . .
H3 H 0.9412 0.3284 -0.1068 0.030 Uiso 1 1 calc R . .
N4 N 1.03276(17) 0.23248(7) -0.13341(15) 0.0264(4) Uani 1 1 d . . .
H4 H 1.0434 0.2563 -0.1749 0.032 Uiso 1 1 calc R . .
O1 O 0.66617(15) 0.32903(6) -0.12309(14) 0.0367(4) Uani 1 1 d . . .
O2 O 0.54460(15) 0.09412(6) 0.32422(14) 0.0353(4) Uani 1 1 d . . .
O3 O 0.62243(15) 0.16909(6) 0.36329(13) 0.0318(4) Uani 1 1 d . . .
N5 N 0.66448(16) 0.16561(7) 0.67449(14) 0.0251(4) 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'
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
_geom_angle_publ_flag
O3 C26 O2 123.5(2) . . ?
O3 C26 C27 119.3(2) . . ?
O2 C26 C27 117.2(2) . . ?
C33 C28 N5 115.80(19) . . ?
C35 C29 N5 115.95(18) . . ?
C34 C30 N5 115.55(19) . . ?
C36 C31 N5 117.9(2) . . ?
C28 C33 C37 110.0(2) . . ?
C30 C34 C39 109.7(2) . . ?
C29 C35 C38 109.97(19) . . ?
C31 C36 C40 109.1(2) . . ?
C33 C37 C43 111.9(2) . . ?
C42 C38 C35 112.7(2) . . ?
C41 C39 C34 112.2(3) . . ?
C44 C40 C36 113.6(2) . . ?
C2 C1 C6 117.5(2) . . ?
C1 C2 C3 121.5(3) . . ?
C4 C3 C2 121.0(2) . . ?
C3 C4 C5 118.6(2) . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 C7 133.7(2) . . ?
C6 C5 C7 106.7(2) . . ?
N4 C6 C1 129.0(2) . . ?
N4 C6 C5 109.2(2) . . ?
C1 C6 C5 121.8(2) . . ?
C9 C7 C8 119.5(2) . . ?
C9 C7 C5 134.3(2) . . ?
C8 C7 C5 106.2(2) . . ?
N4 C8 C12 128.8(2) . . ?
N4 C8 C7 109.3(2) . . ?
C12 C8 C7 121.9(2) . . ?
C10 C9 C7 118.6(2) . . ?
C9 C10 C11 121.5(2) . . ?
C12 C11 C10 121.0(2) . . ?
C11 C12 C8 117.5(2) . . ?
C11 C12 N3 123.7(2) . . ?
C8 C12 N3 118.7(2) . . ?
O1 C13 N2 124.7(2) . . ?
O1 C13 N3 123.6(2) . . ?
N2 C13 N3 111.7(2) . . ?
C19 C14 N2 125.4(2) . . ?
C19 C14 C15 116.8(2) . . ?
N2 C14 C15 117.8(2) . . ?
N1 C15 C14 128.5(2) . . ?
N1 C15 C16 109.1(2) . . ?
C14 C15 C16 122.4(2) . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 C20 133.9(2) . . ?
C15 C16 C20 106.5(2) . . ?
C18 C17 C16 118.1(2) . . ?
C17 C18 C19 122.2(2) . . ?
C14 C19 C18 121.0(2) . . ?
C22 C20 C21 119.0(2) . . ?
C22 C20 C16 134.3(2) . . ?
C21 C20 C16 106.7(2) . . ?
N1 C21 C25 129.1(2) . . ?
N1 C21 C20 108.9(2) . . ?
C25 C21 C20 122.0(2) . . ?
C23 C22 C20 119.2(2) . . ?
C22 C23 C24 120.8(2) . . ?
C25 C24 C23 121.5(2) . . ?
C24 C25 C21 117.4(2) . . ?
C21 N1 C15 108.77(18) . . ?
C13 N2 C14 128.1(2) . . ?
C13 N3 C12 124.15(19) . . ?
C8 N4 C6 108.52(19) . . ?
C31 N5 C29 106.08(17) . . ?
C31 N5 C30 111.53(18) . . ?
C29 N5 C30 110.99(18) . . ?
C31 N5 C28 110.53(18) . . ?
C29 N5 C28 111.06(18) . . ?
C30 N5 C28 106.72(17) . . ?
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
C26 O3 1.255(3) . ?
C26 O2 1.263(3) . ?
C26 C27 1.507(3) . ?
C28 C33 1.513(3) . ?
C28 N5 1.529(3) . ?
C29 C35 1.514(3) . ?
C29 N5 1.520(3) . ?
C30 C34 1.516(4) . ?
C30 N5 1.520(3) . ?
C31 C36 1.514(3) . ?
C31 N5 1.519(3) . ?
C33 C37 1.519(3) . ?
C34 C39 1.531(4) . ?
C35 C38 1.523(3) . ?
C36 C40 1.525(4) . ?
C37 C43 1.526(3) . ?
C38 C42 1.521(3) . ?
C39 C41 1.510(4) . ?
C40 C44 1.505(4) . ?
C1 C2 1.384(4) . ?
C1 C6 1.387(4) . ?
C2 C3 1.399(4) . ?
C3 C4 1.376(4) . ?
C4 C5 1.403(3) . ?
C5 C6 1.408(3) . ?
C5 C7 1.449(3) . ?
C6 N4 1.385(3) . ?
C7 C9 1.397(4) . ?
C7 C8 1.413(3) . ?
C8 N4 1.385(3) . ?
C8 C12 1.399(3) . ?
C9 C10 1.383(4) . ?
C10 C11 1.402(3) . ?
C11 C12 1.387(3) . ?
C12 N3 1.417(3) . ?
C13 O1 1.217(3) . ?
C13 N2 1.370(3) . ?
C13 N3 1.379(3) . ?
C14 C19 1.390(3) . ?
C14 N2 1.405(3) . ?
C14 C15 1.405(3) . ?
C15 N1 1.389(3) . ?
C15 C16 1.407(3) . ?
C16 C17 1.401(3) . ?
C16 C20 1.445(3) . ?
C17 C18 1.378(3) . ?
C18 C19 1.403(3) . ?
C20 C22 1.399(3) . ?
C20 C21 1.414(3) . ?
C21 N1 1.381(3) . ?
C21 C25 1.389(3) . ?
C22 C23 1.378(3) . ?
C23 C24 1.398(3) . ?
C24 C25 1.386(3) . ?
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
_geom_hbond_site_symmetry_A
N1 H1 O2 0.86 1.96 2.781(2) 159.8 4_665
N2 H2 O2 0.86 1.95 2.809(2) 177.0 4_665
N3 H3 O3 0.86 2.10 2.926(2) 159.9 4_665
N3 H3 O2 0.86 2.60 3.327(3) 143.5 4_665
N4 H4 O3 0.86 2.21 2.820(2) 127.6 4_665
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
N5 C28 C33 C37 173.29(19) . . . . ?
N5 C30 C34 C39 176.9(2) . . . . ?
N5 C29 C35 C38 -166.8(2) . . . . ?
N5 C31 C36 C40 177.6(2) . . . . ?
C28 C33 C37 C43 171.2(2) . . . . ?
C29 C35 C38 C42 -163.5(2) . . . . ?
C30 C34 C39 C41 -172.1(3) . . . . ?
C31 C36 C40 C44 179.3(3) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C3 C4 C5 C7 -178.4(2) . . . . ?
C2 C1 C6 N4 178.8(2) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C4 C5 C6 N4 -178.3(2) . . . . ?
C7 C5 C6 N4 -0.2(2) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C7 C5 C6 C1 179.3(2) . . . . ?
C4 C5 C7 C9 -2.2(5) . . . . ?
C6 C5 C7 C9 -180.0(2) . . . . ?
C4 C5 C7 C8 177.7(2) . . . . ?
C6 C5 C7 C8 -0.1(2) . . . . ?
C9 C7 C8 N4 -179.8(2) . . . . ?
C5 C7 C8 N4 0.3(2) . . . . ?
C9 C7 C8 C12 -1.2(3) . . . . ?
C5 C7 C8 C12 178.9(2) . . . . ?
C8 C7 C9 C10 1.7(3) . . . . ?
C5 C7 C9 C10 -178.4(2) . . . . ?
C7 C9 C10 C11 -1.2(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C8 0.5(3) . . . . ?
C10 C11 C12 N3 -177.7(2) . . . . ?
N4 C8 C12 C11 178.4(2) . . . . ?
C7 C8 C12 C11 0.1(3) . . . . ?
N4 C8 C12 N3 -3.3(3) . . . . ?
C7 C8 C12 N3 178.4(2) . . . . ?
C19 C14 C15 N1 -179.6(2) . . . . ?
N2 C14 C15 N1 0.2(4) . . . . ?
C19 C14 C15 C16 0.2(3) . . . . ?
N2 C14 C15 C16 180.0(2) . . . . ?
N1 C15 C16 C17 179.6(2) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
N1 C15 C16 C20 0.0(3) . . . . ?
C14 C15 C16 C20 -179.8(2) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C20 C16 C17 C18 179.9(3) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
N2 C14 C19 C18 179.9(2) . . . . ?
C15 C14 C19 C18 -0.3(4) . . . . ?
C17 C18 C19 C14 0.6(4) . . . . ?
C17 C16 C20 C22 0.4(5) . . . . ?
C15 C16 C20 C22 179.9(3) . . . . ?
C17 C16 C20 C21 -179.7(3) . . . . ?
C15 C16 C20 C21 -0.2(3) . . . . ?
C22 C20 C21 N1 -179.7(2) . . . . ?
C16 C20 C21 N1 0.4(3) . . . . ?
C22 C20 C21 C25 0.5(3) . . . . ?
C16 C20 C21 C25 -179.4(2) . . . . ?
C21 C20 C22 C23 -0.4(3) . . . . ?
C16 C20 C22 C23 179.5(3) . . . . ?
C20 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C21 -0.4(4) . . . . ?
N1 C21 C25 C24 -179.8(2) . . . . ?
C20 C21 C25 C24 -0.1(3) . . . . ?
C25 C21 N1 C15 179.4(2) . . . . ?
C20 C21 N1 C15 -0.4(3) . . . . ?
C14 C15 N1 C21 -180.0(2) . . . . ?
C16 C15 N1 C21 0.3(3) . . . . ?
O1 C13 N2 C14 -5.5(4) . . . . ?
N3 C13 N2 C14 174.3(2) . . . . ?
C19 C14 N2 C13 8.9(4) . . . . ?
C15 C14 N2 C13 -170.9(2) . . . . ?
O1 C13 N3 C12 -1.1(4) . . . . ?
N2 C13 N3 C12 179.1(2) . . . . ?
C11 C12 N3 C13 -41.7(3) . . . . ?
C8 C12 N3 C13 140.1(2) . . . . ?
C12 C8 N4 C6 -178.9(2) . . . . ?
C7 C8 N4 C6 -0.4(2) . . . . ?
C1 C6 N4 C8 -179.1(2) . . . . ?
C5 C6 N4 C8 0.4(2) . . . . ?
C36 C31 N5 C29 176.3(2) . . . . ?
C36 C31 N5 C30 55.3(3) . . . . ?
C36 C31 N5 C28 -63.2(3) . . . . ?
C35 C29 N5 C31 -175.6(2) . . . . ?
C35 C29 N5 C30 -54.3(3) . . . . ?
C35 C29 N5 C28 64.3(2) . . . . ?
C34 C30 N5 C31 59.6(3) . . . . ?
C34 C30 N5 C29 -58.5(3) . . . . ?
C34 C30 N5 C28 -179.6(2) . . . . ?
C33 C28 N5 C31 -67.8(3) . . . . ?
C33 C28 N5 C29 49.6(3) . . . . ?
C33 C28 N5 C30 170.7(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653372
2 PubChem 139190154
