#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/80/7128053.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_7128053
loop_
_publ_author_name
'Kalaiselvan, Arumugan'
'Spergen, Aswini'
'Krishna, Isukapalli Sai Vamsi'
'Reddy, Vennapusa Sivaranjana'
'Gokulnath, Sabapathi'
_publ_section_title
;
 Double intramolecular hydrogen transfer assisted dual emission in a
 carbazole-embedded porphyrin-like macrocycle.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4420
_journal_page_last               4423
_journal_paper_doi               10.1039/d1cc00868d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C34 H32 N4'
_chemical_formula_sum            'C34 H32 N4'
_chemical_formula_weight         496.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-01-29 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.791(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3250(10)
_cell_length_b                   10.1376(7)
_cell_length_c                   17.7593(11)
_cell_measurement_reflns_used    5566
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      2.33
_cell_volume                     2679.5(3)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA 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  0.0460
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.330
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      1.230
_exptl_crystal_density_method    NONE
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0517
_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)+(0.0655P)²+0.7720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3054
_reflns_number_total             5271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00868d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7128053--7128055.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128053
_shelx_shelxl_version_number     2017/1
_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_min   0.982
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_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_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
C1 C 0.32099(17) 0.2641(2) 0.76340(14) 0.0687(7) Uani 1 1 d . . . . .
C2 C 0.35144(15) 0.3503(2) 0.70358(12) 0.0566(6) Uani 1 1 d . . . . .
C3 C 0.44277(16) 0.3719(2) 0.70950(13) 0.0612(6) Uani 1 1 d . . . . .
H3 H 0.483552 0.326824 0.748072 0.073 Uiso 1 1 calc R U . . .
C4 C 0.47729(14) 0.4564(2) 0.66165(12) 0.0530(6) Uani 1 1 d . . . . .
C5 C 0.41327(14) 0.5240(2) 0.60580(11) 0.0483(5) Uani 1 1 d . . . . .
C6 C 0.34351(14) 0.6599(2) 0.51097(11) 0.0475(5) Uani 1 1 d . . . . .
C7 C 0.32367(14) 0.7577(2) 0.45351(12) 0.0515(5) Uani 1 1 d . . . . .
C8 C 0.23212(15) 0.7784(2) 0.42081(12) 0.0562(6) Uani 1 1 d . . . . .
H8 H 0.216535 0.842965 0.382739 0.067 Uiso 1 1 calc R U . . .
C9 C 0.16296(14) 0.7093(2) 0.44131(12) 0.0521(6) Uani 1 1 d . . . . .
C10 C 0.18595(14) 0.6140(2) 0.49914(11) 0.0507(5) Uani 1 1 d . . . . .
H10 H 0.141022 0.566588 0.514246 0.061 Uiso 1 1 calc R U . . .
C11 C 0.27552(14) 0.5892(2) 0.53441(11) 0.0466(5) Uani 1 1 d . . . . .
C12 C 0.32056(14) 0.5025(2) 0.59632(11) 0.0474(5) Uani 1 1 d . . . . .
C13 C 0.29068(15) 0.4151(2) 0.64453(12) 0.0528(6) Uani 1 1 d . . . . .
H13 H 0.229435 0.399568 0.637371 0.063 Uiso 1 1 calc R U . . .
C14 C 0.3349(3) 0.3449(4) 0.83848(19) 0.1535(19) Uani 1 1 d . . . . .
H14A H 0.396963 0.369557 0.855464 0.230 Uiso 1 1 calc R U . . .
H14B H 0.298378 0.422940 0.829039 0.230 Uiso 1 1 calc R U . . .
H14C H 0.317986 0.292829 0.877859 0.230 Uiso 1 1 calc R U . . .
C15 C 0.3775(2) 0.1413(3) 0.7824(2) 0.1245(14) Uani 1 1 d . . . . .
H15A H 0.439759 0.165486 0.798717 0.187 Uiso 1 1 calc R U . . .
H15B H 0.360195 0.094140 0.823429 0.187 Uiso 1 1 calc R U . . .
H15C H 0.368614 0.086218 0.737286 0.187 Uiso 1 1 calc R U . . .
C16 C 0.2242(2) 0.2270(4) 0.7381(2) 0.1336(16) Uani 1 1 d . . . . .
H16A H 0.188364 0.305266 0.725981 0.200 Uiso 1 1 calc R U . . .
H16B H 0.215202 0.171905 0.692888 0.200 Uiso 1 1 calc R U . . .
H16C H 0.206782 0.179827 0.779031 0.200 Uiso 1 1 calc R U . . .
C17 C 0.06432(15) 0.7391(2) 0.40082(13) 0.0605(6) Uani 1 1 d . . . . .
C21 C 0.57325(15) 0.4716(2) 0.67057(12) 0.0567(6) Uani 1 1 d . . . . .
C22 C 0.64173(17) 0.3928(3) 0.72255(14) 0.0697(7) Uani 1 1 d . . . . .
H22 H 0.632255 0.326455 0.755895 0.084 Uiso 1 1 calc R U . . .
C23 C 0.72050(18) 0.4350(3) 0.71263(14) 0.0746(8) Uani 1 1 d . . . . .
H23 H 0.776836 0.402737 0.737418 0.090 Uiso 1 1 calc R U . . .
C24 C 0.70221(16) 0.5398(3) 0.65640(14) 0.0643(7) Uani 1 1 d . . . . .
C25 C 0.76515(17) 0.6105(3) 0.63116(16) 0.0727(8) Uani 1 1 d . . . . .
H25 H 0.824552 0.588669 0.653820 0.087 Uiso 1 1 calc R U . . .
C26 C 0.75305(17) 0.7116(3) 0.57583(16) 0.0714(7) Uani 1 1 d . . . . .
C27 C 0.81849(19) 0.7860(3) 0.55231(19) 0.0886(9) Uani 1 1 d . . . . .
H27 H 0.880300 0.776664 0.570544 0.106 Uiso 1 1 calc R U . . .
C28 C 0.7760(2) 0.8755(3) 0.49766(19) 0.0890(9) Uani 1 1 d . . . . .
H28 H 0.804123 0.937463 0.472845 0.107 Uiso 1 1 calc R U . . .
C29 C 0.68327(18) 0.8572(3) 0.48575(16) 0.0730(7) Uani 1 1 d . . . . .
C30 C 0.6134(2) 0.9270(3) 0.43571(15) 0.0770(8) Uani 1 1 d . . . . .
H30 H 0.631516 0.994772 0.407600 0.092 Uiso 1 1 calc R U . . .
C31 C 0.52267(18) 0.9091(3) 0.42269(14) 0.0690(7) Uani 1 1 d . . . . .
C32 C 0.4562(2) 0.9884(3) 0.37174(16) 0.0855(9) Uani 1 1 d . . . . .
H32 H 0.467013 1.058763 0.341649 0.103 Uiso 1 1 calc R U . . .
C33 C 0.3760(2) 0.9421(3) 0.37571(14) 0.0800(8) Uani 1 1 d . . . . .
H33 H 0.320197 0.973297 0.348840 0.096 Uiso 1 1 calc R U . . .
C34 C 0.39312(16) 0.8333(2) 0.43027(12) 0.0578(6) Uani 1 1 d . . . . .
N1 N 0.42575(11) 0.61815(18) 0.55371(9) 0.0521(5) Uani 1 1 d . . . . .
H1 H 0.476949 0.646477 0.548656 0.063 Uiso 1 1 calc R U . . .
N2 N 0.60908(12) 0.5585(2) 0.63120(11) 0.0595(5) Uani 1 1 d . . . . .
N3 N 0.67195(13) 0.7570(2) 0.53406(13) 0.0696(6) Uani 1 1 d . . . . .
H3A H 0.620703 0.726715 0.537695 0.083 Uiso 1 1 calc R U . . .
N4 N 0.48054(13) 0.81392(19) 0.45833(10) 0.0593(5) Uani 1 1 d . . . . .
C18 C -0.0022(3) 0.6508(5) 0.4304(3) 0.088(2) Uani 0.708(8) 1 d . . P A 1
H18A H 0.010474 0.559888 0.422303 0.133 Uiso 0.708(8) 1 calc R U P A 1
H18B H 0.003865 0.666436 0.484680 0.133 Uiso 0.708(8) 1 calc R U P A 1
H18C H -0.062447 0.671162 0.402508 0.133 Uiso 0.708(8) 1 calc R U P A 1
C19 C 0.0412(3) 0.8821(5) 0.4150(4) 0.108(3) Uani 0.708(8) 1 d . . P A 1
H19A H 0.051201 0.897451 0.469715 0.162 Uiso 0.708(8) 1 calc R U P A 1
H19B H 0.078633 0.940154 0.393691 0.162 Uiso 0.708(8) 1 calc R U P A 1
H19C H -0.020727 0.898578 0.390434 0.162 Uiso 0.708(8) 1 calc R U P A 1
C20 C 0.0484(3) 0.7145(7) 0.3134(2) 0.095(2) Uani 0.708(8) 1 d . . P A 1
H20A H 0.062912 0.624583 0.304546 0.143 Uiso 0.708(8) 1 calc R U P A 1
H20B H -0.013556 0.730932 0.288854 0.143 Uiso 0.708(8) 1 calc R U P A 1
H20C H 0.085804 0.772508 0.292110 0.143 Uiso 0.708(8) 1 calc R U P A 1
C19' C 0.0572(7) 0.8425(15) 0.3364(8) 0.106(6) Uani 0.292(8) 1 d . . P A 2
H19D H 0.083905 0.923684 0.358407 0.159 Uiso 0.292(8) 1 calc R U P A 2
H19E H 0.088219 0.811230 0.298809 0.159 Uiso 0.292(8) 1 calc R U P A 2
H19F H -0.004866 0.857166 0.311584 0.159 Uiso 0.292(8) 1 calc R U P A 2
C18' C 0.0225(7) 0.6128(11) 0.3657(9) 0.104(6) Uani 0.292(8) 1 d . . P A 2
H18D H 0.053349 0.582170 0.327956 0.157 Uiso 0.292(8) 1 calc R U P A 2
H18E H 0.026901 0.547562 0.405646 0.157 Uiso 0.292(8) 1 calc R U P A 2
H18F H -0.039630 0.627799 0.341111 0.157 Uiso 0.292(8) 1 calc R U P A 2
C20' C 0.0179(8) 0.791(2) 0.4605(8) 0.123(8) Uani 0.292(8) 1 d . . P A 2
H20D H 0.046020 0.871482 0.481940 0.184 Uiso 0.292(8) 1 calc R U P A 2
H20E H -0.044230 0.807053 0.436560 0.184 Uiso 0.292(8) 1 calc R U P A 2
H20F H 0.022300 0.726816 0.501095 0.184 Uiso 0.292(8) 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 0.0033 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
C16 C1 C15 109.6(3) . . ?
C16 C1 C2 112.3(2) . . ?
C15 C1 C2 111.9(2) . . ?
C16 C1 C14 108.6(3) . . ?
C15 C1 C14 107.0(3) . . ?
C2 C1 C14 107.2(2) . . ?
C13 C2 C3 117.5(2) . . ?
C13 C2 C1 122.2(2) . . ?
C3 C2 C1 120.2(2) . . ?
C2 C3 C4 124.7(2) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C3 C4 C5 115.4(2) . . ?
C3 C4 C21 121.4(2) . . ?
C5 C4 C21 123.2(2) . . ?
N1 C5 C4 129.2(2) . . ?
N1 C5 C12 109.01(18) . . ?
C4 C5 C12 121.8(2) . . ?
N1 C6 C7 129.1(2) . . ?
N1 C6 C11 109.05(18) . . ?
C7 C6 C11 121.85(19) . . ?
C8 C7 C6 115.4(2) . . ?
C8 C7 C34 122.2(2) . . ?
C6 C7 C34 122.3(2) . . ?
C9 C8 C7 124.5(2) . . ?
C9 C8 H8 117.7 . . ?
C7 C8 H8 117.7 . . ?
C8 C9 C10 117.9(2) . . ?
C8 C9 C17 120.2(2) . . ?
C10 C9 C17 121.8(2) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 119.78(19) . . ?
C10 C11 C12 133.9(2) . . ?
C6 C11 C12 106.34(18) . . ?
C13 C12 C5 119.92(19) . . ?
C13 C12 C11 133.7(2) . . ?
C5 C12 C11 106.36(18) . . ?
C12 C13 C2 120.5(2) . . ?
C12 C13 H13 119.7 . . ?
C2 C13 H13 119.7 . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18' C17 C20' 111.3(10) . . ?
C19 C17 C20 109.5(4) . . ?
C18' C17 C19' 109.0(8) . . ?
C20' C17 C19' 109.0(9) . . ?
C19 C17 C18 107.3(3) . . ?
C20 C17 C18 107.0(3) . . ?
C18' C17 C9 107.5(4) . . ?
C20' C17 C9 108.4(5) . . ?
C19 C17 C9 110.4(2) . . ?
C20 C17 C9 110.0(2) . . ?
C19' C17 C9 111.6(4) . . ?
C18 C17 C9 112.5(2) . . ?
N2 C21 C4 123.5(2) . . ?
N2 C21 C22 111.9(2) . . ?
C4 C21 C22 124.7(2) . . ?
C23 C22 C21 106.2(2) . . ?
C23 C22 H22 126.9 . . ?
C21 C22 H22 126.9 . . ?
C22 C23 C24 107.2(2) . . ?
C22 C23 H23 126.4 . . ?
C24 C23 H23 126.4 . . ?
C25 C24 N2 124.8(2) . . ?
C25 C24 C23 125.6(2) . . ?
N2 C24 C23 109.6(2) . . ?
C24 C25 C26 129.1(2) . . ?
C24 C25 H25 115.5 . . ?
C26 C25 H25 115.5 . . ?
N3 C26 C27 106.3(3) . . ?
N3 C26 C25 125.3(2) . . ?
C27 C26 C25 128.4(3) . . ?
C28 C27 C26 108.4(3) . . ?
C28 C27 H27 125.8 . . ?
C26 C27 H27 125.8 . . ?
C27 C28 C29 108.2(3) . . ?
C27 C28 H28 125.9 . . ?
C29 C28 H28 125.9 . . ?
N3 C29 C28 106.3(3) . . ?
N3 C29 C30 125.3(2) . . ?
C28 C29 C30 128.4(3) . . ?
C31 C30 C29 129.1(3) . . ?
C31 C30 H30 115.5 . . ?
C29 C30 H30 115.5 . . ?
C30 C31 N4 125.3(3) . . ?
C30 C31 C32 125.0(3) . . ?
N4 C31 C32 109.7(2) . . ?
C33 C32 C31 107.1(2) . . ?
C33 C32 H32 126.4 . . ?
C31 C32 H32 126.4 . . ?
C32 C33 C34 106.3(2) . . ?
C32 C33 H33 126.8 . . ?
C34 C33 H33 126.8 . . ?
N4 C34 C7 124.0(2) . . ?
N4 C34 C33 111.6(2) . . ?
C7 C34 C33 124.4(2) . . ?
C6 N1 C5 109.22(17) . . ?
C6 N1 H1 125.4 . . ?
C5 N1 H1 125.4 . . ?
C21 N2 C24 105.1(2) . . ?
C26 N3 C29 110.9(2) . . ?
C26 N3 H3A 124.6 . . ?
C29 N3 H3A 124.6 . . ?
C34 N4 C31 105.2(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19' H19D 109.5 . . ?
C17 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17 C20' H20D 109.5 . . ?
C17 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
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
C1 C16 1.492(4) . ?
C1 C15 1.508(4) . ?
C1 C2 1.532(3) . ?
C1 C14 1.536(4) . ?
C2 C13 1.390(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.396(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(3) . ?
C4 C21 1.449(3) . ?
C5 N1 1.374(3) . ?
C5 C12 1.407(3) . ?
C6 N1 1.374(2) . ?
C6 C7 1.403(3) . ?
C6 C11 1.407(3) . ?
C7 C8 1.401(3) . ?
C7 C34 1.449(3) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.393(3) . ?
C9 C17 1.541(3) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.448(3) . ?
C12 C13 1.384(3) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18' 1.499(11) . ?
C17 C20' 1.505(12) . ?
C17 C19 1.527(5) . ?
C17 C20 1.533(5) . ?
C17 C19' 1.537(11) . ?
C17 C18 1.539(5) . ?
C21 N2 1.322(3) . ?
C21 C22 1.460(3) . ?
C22 C23 1.331(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.439(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(4) . ?
C24 N2 1.403(3) . ?
C25 C26 1.401(4) . ?
C25 H25 0.9300 . ?
C26 N3 1.367(3) . ?
C26 C27 1.396(4) . ?
C27 C28 1.373(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.399(4) . ?
C28 H28 0.9300 . ?
C29 N3 1.367(3) . ?
C29 C30 1.409(4) . ?
C30 C31 1.365(4) . ?
C30 H30 0.9300 . ?
C31 N4 1.394(3) . ?
C31 C32 1.436(4) . ?
C32 C33 1.333(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.450(3) . ?
C33 H33 0.9300 . ?
C34 N4 1.328(3) . ?
N1 H1 0.8600 . ?
N3 H3A 0.8600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
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
_geom_hbond_publ_flag
N1 H1 N2 0.86 2.37 2.883(2) 118.4 . yes
N1 H1 N4 0.86 2.35 2.862(3) 118.9 . yes
N3 H3A N2 0.86 2.42 2.958(3) 121.5 . yes
N3 H3A N4 0.86 2.44 2.977(3) 121.5 . yes
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
C16 C1 C2 C13 16.7(4) . . . . ?
C15 C1 C2 C13 140.5(3) . . . . ?
C14 C1 C2 C13 -102.5(3) . . . . ?
C16 C1 C2 C3 -166.7(3) . . . . ?
C15 C1 C2 C3 -42.9(3) . . . . ?
C14 C1 C2 C3 74.1(3) . . . . ?
C13 C2 C3 C4 1.7(3) . . . . ?
C1 C2 C3 C4 -175.0(2) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C2 C3 C4 C21 -178.8(2) . . . . ?
C3 C4 C5 N1 176.1(2) . . . . ?
C21 C4 C5 N1 -3.8(4) . . . . ?
C3 C4 C5 C12 -3.1(3) . . . . ?
C21 C4 C5 C12 177.0(2) . . . . ?
N1 C6 C7 C8 -179.4(2) . . . . ?
C11 C6 C7 C8 -0.8(3) . . . . ?
N1 C6 C7 C34 -0.1(3) . . . . ?
C11 C6 C7 C34 178.45(19) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C34 C7 C8 C9 -179.6(2) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C7 C8 C9 C17 -179.3(2) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C17 C9 C10 C11 179.9(2) . . . . ?
C9 C10 C11 C6 -0.7(3) . . . . ?
C9 C10 C11 C12 177.6(2) . . . . ?
N1 C6 C11 C10 -179.82(18) . . . . ?
C7 C6 C11 C10 1.3(3) . . . . ?
N1 C6 C11 C12 1.5(2) . . . . ?
C7 C6 C11 C12 -177.40(18) . . . . ?
N1 C5 C12 C13 -177.50(18) . . . . ?
C4 C5 C12 C13 1.8(3) . . . . ?
N1 C5 C12 C11 0.2(2) . . . . ?
C4 C5 C12 C11 179.57(19) . . . . ?
C10 C11 C12 C13 -2.2(4) . . . . ?
C6 C11 C12 C13 176.3(2) . . . . ?
C10 C11 C12 C5 -179.5(2) . . . . ?
C6 C11 C12 C5 -1.0(2) . . . . ?
C5 C12 C13 C2 1.5(3) . . . . ?
C11 C12 C13 C2 -175.5(2) . . . . ?
C3 C2 C13 C12 -3.1(3) . . . . ?
C1 C2 C13 C12 173.5(2) . . . . ?
C8 C9 C17 C18' 122.9(8) . . . . ?
C10 C9 C17 C18' -57.4(8) . . . . ?
C8 C9 C17 C20' -116.7(9) . . . . ?
C10 C9 C17 C20' 63.1(9) . . . . ?
C8 C9 C17 C19 -61.2(4) . . . . ?
C10 C9 C17 C19 118.6(4) . . . . ?
C8 C9 C17 C20 59.8(4) . . . . ?
C10 C9 C17 C20 -120.4(3) . . . . ?
C8 C9 C17 C19' 3.4(8) . . . . ?
C10 C9 C17 C19' -176.9(7) . . . . ?
C8 C9 C17 C18 179.0(3) . . . . ?
C10 C9 C17 C18 -1.3(4) . . . . ?
C3 C4 C21 N2 -174.0(2) . . . . ?
C5 C4 C21 N2 5.8(3) . . . . ?
C3 C4 C21 C22 6.9(3) . . . . ?
C5 C4 C21 C22 -173.3(2) . . . . ?
N2 C21 C22 C23 -0.4(3) . . . . ?
C4 C21 C22 C23 178.7(2) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C22 C23 C24 C25 178.9(2) . . . . ?
C22 C23 C24 N2 -1.1(3) . . . . ?
N2 C24 C25 C26 -1.4(4) . . . . ?
C23 C24 C25 C26 178.6(2) . . . . ?
C24 C25 C26 N3 -1.8(4) . . . . ?
C24 C25 C26 C27 177.8(3) . . . . ?
N3 C26 C27 C28 0.6(3) . . . . ?
C25 C26 C27 C28 -179.1(3) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C27 C28 C29 N3 0.3(3) . . . . ?
C27 C28 C29 C30 179.3(3) . . . . ?
N3 C29 C30 C31 -2.2(5) . . . . ?
C28 C29 C30 C31 179.0(3) . . . . ?
C29 C30 C31 N4 0.1(5) . . . . ?
C29 C30 C31 C32 178.1(3) . . . . ?
C30 C31 C32 C33 -178.9(3) . . . . ?
N4 C31 C32 C33 -0.5(3) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C8 C7 C34 N4 -178.0(2) . . . . ?
C6 C7 C34 N4 2.8(3) . . . . ?
C8 C7 C34 C33 4.2(4) . . . . ?
C6 C7 C34 C33 -175.0(2) . . . . ?
C32 C33 C34 N4 -0.1(3) . . . . ?
C32 C33 C34 C7 177.9(2) . . . . ?
C7 C6 N1 C5 177.4(2) . . . . ?
C11 C6 N1 C5 -1.3(2) . . . . ?
C4 C5 N1 C6 -178.6(2) . . . . ?
C12 C5 N1 C6 0.7(2) . . . . ?
C4 C21 N2 C24 -179.4(2) . . . . ?
C22 C21 N2 C24 -0.3(2) . . . . ?
C25 C24 N2 C21 -179.2(2) . . . . ?
C23 C24 N2 C21 0.8(2) . . . . ?
C27 C26 N3 C29 -0.4(3) . . . . ?
C25 C26 N3 C29 179.2(2) . . . . ?
C28 C29 N3 C26 0.1(3) . . . . ?
C30 C29 N3 C26 -179.0(2) . . . . ?
C7 C34 N4 C31 -178.2(2) . . . . ?
C33 C34 N4 C31 -0.2(3) . . . . ?
C30 C31 N4 C34 178.8(2) . . . . ?
C32 C31 N4 C34 0.4(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352625
