#------------------------------------------------------------------------------
#$Date: 2024-12-16 19:33:52 +0200 (Mon, 16 Dec 2024) $
#$Revision: 296876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/50/7245081.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_7245081
loop_
_publ_author_name
'Sarkar, Rajib'
'Dam, Binoyargha'
'Kyndiah, Lenida'
'Sarkar, Fillip Kumar'
'Gajurel, Sushmita'
'Pal, Amarta Kumar'
_publ_section_title
;
 Graphite oxide catalyzed one-pot synthesis of highly functionalized
 spirodibenzo[1,4]diazepine derivatives in aqueous ethanol medium
;
_journal_issue                   14
_journal_name_full               'Green Chemistry'
_journal_page_first              5579
_journal_page_last               5591
_journal_paper_doi               10.1039/D2GC00194B
_journal_volume                  24
_journal_year                    2022
_chemical_formula_sum            'C22 H23 N3 O3'
_chemical_formula_weight         377.43
_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-2018/3
_audit_update_record
;
2022-05-02 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.873(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.921(3)
_cell_length_b                   22.128(5)
_cell_length_c                   14.966(4)
_cell_measurement_reflns_used    10546
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.029
_cell_measurement_theta_min      1.753
_cell_volume                     3912.9(17)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            80405
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.069
_diffrn_reflns_theta_min         1.750
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.087
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         10174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0838
_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)+(0.1239P)²+3.7309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5883
_reflns_number_total             10174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2gc00194b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
          Adding full bibliography for 7245081.cif.

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H46 N6 O6'
_cod_original_formula_weight         754.87
_cod_original_formula_units_Z            4
_cod_original_cell_volume        3912.8(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245081
_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_min   0.982
_shelx_estimated_absorpt_t_max   0.991
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 0.5015(3) 0.09127(13) 0.4934(2) 0.0383(7) Uani 1 1 d . . . . .
C2 C 0.4887(2) 0.16111(12) 0.4996(2) 0.0347(6) Uani 1 1 d . . . . .
C3 C 0.3782(2) 0.16464(13) 0.5118(2) 0.0342(6) Uani 1 1 d . . . . .
C4 C 0.3188(3) 0.21311(14) 0.5243(2) 0.0413(7) Uani 1 1 d . . . . .
H4 H 0.342497 0.252397 0.520829 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2235(3) 0.20265(17) 0.5421(3) 0.0508(9) Uani 1 1 d . . . . .
H5 H 0.184160 0.235177 0.552488 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1860(3) 0.14457(18) 0.5448(3) 0.0538(9) Uani 1 1 d . . . . .
H6 H 0.120324 0.138554 0.554933 0.065 Uiso 1 1 calc R U . . .
C7 C 0.2443(3) 0.09531(17) 0.5325(3) 0.0497(8) Uani 1 1 d . . . . .
H7 H 0.219473 0.056075 0.534354 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3407(3) 0.10649(14) 0.5175(2) 0.0397(7) Uani 1 1 d . . . . .
C9 C 0.4908(3) 0.19298(13) 0.4111(2) 0.0370(7) Uani 1 1 d . . . . .
C10 C 0.4328(3) 0.16340(14) 0.3192(2) 0.0410(7) Uani 1 1 d . . . . .
C11 C 0.4294(4) 0.19054(17) 0.2255(3) 0.0603(10) Uani 1 1 d . . . . .
H11A H 0.353178 0.186101 0.175742 0.072 Uiso 1 1 calc R U . . .
H11B H 0.479200 0.167186 0.204713 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4626(3) 0.25628(16) 0.2298(3) 0.0472(8) Uani 1 1 d . . . . .
C13 C 0.5652(3) 0.26662(18) 0.3251(3) 0.0527(9) Uani 1 1 d . . . . .
H13A H 0.629221 0.244876 0.322778 0.063 Uiso 1 1 calc R U . . .
H13B H 0.583784 0.309316 0.331260 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5474(3) 0.24656(14) 0.4142(2) 0.0431(7) Uani 1 1 d . . . . .
C15 C 0.3661(4) 0.2961(2) 0.2306(5) 0.0959(18) Uani 1 1 d . . . . .
H15A H 0.392592 0.336896 0.246582 0.144 Uiso 1 1 calc R U . . .
H15B H 0.340654 0.281187 0.278498 0.144 Uiso 1 1 calc R U . . .
H15C H 0.304492 0.295318 0.167266 0.144 Uiso 1 1 calc R U . . .
C16 C 0.4883(6) 0.2752(3) 0.1453(3) 0.104(2) Uani 1 1 d . . . . .
H16A H 0.544660 0.248859 0.140146 0.156 Uiso 1 1 calc R U . . .
H16B H 0.516258 0.315984 0.155105 0.156 Uiso 1 1 calc R U . . .
H16C H 0.420692 0.273078 0.086278 0.156 Uiso 1 1 calc R U . . .
C17 C 0.5855(2) 0.23517(14) 0.6315(2) 0.0385(7) Uani 1 1 d . . . . .
C18 C 0.5916(3) 0.24126(17) 0.7255(2) 0.0505(8) Uani 1 1 d . . . . .
H18 H 0.586426 0.206923 0.759279 0.061 Uiso 1 1 calc R U . . .
C19 C 0.6049(3) 0.29666(19) 0.7702(3) 0.0568(9) Uani 1 1 d . . . . .
H19 H 0.611079 0.299192 0.834179 0.068 Uiso 1 1 calc R U . . .
C20 C 0.6091(3) 0.34833(18) 0.7210(3) 0.0564(9) Uani 1 1 d . . . . .
H20 H 0.617938 0.385917 0.750969 0.068 Uiso 1 1 calc R U . . .
C21 C 0.6001(3) 0.34342(16) 0.6259(3) 0.0517(8) Uani 1 1 d . . . . .
H21 H 0.601014 0.378187 0.591340 0.062 Uiso 1 1 calc R U . . .
C22 C 0.5896(3) 0.28735(14) 0.5813(2) 0.0412(7) Uani 1 1 d . . . . .
C23 C 0.6093(3) 0.50418(14) 0.4320(2) 0.0395(7) Uani 1 1 d . . . . .
C24 C 0.6666(2) 0.50672(13) 0.3589(2) 0.0339(6) Uani 1 1 d . . . . .
C25 C 0.5689(2) 0.48796(13) 0.2648(2) 0.0357(6) Uani 1 1 d . . . . .
C26 C 0.5648(3) 0.47546(15) 0.1737(2) 0.0428(7) Uani 1 1 d . . . . .
H26 H 0.630084 0.477170 0.161926 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4616(3) 0.46019(17) 0.0993(3) 0.0517(8) Uani 1 1 d . . . . .
H27 H 0.457340 0.452312 0.036882 0.062 Uiso 1 1 calc R U . . .
C28 C 0.3652(3) 0.45666(17) 0.1176(3) 0.0542(9) Uani 1 1 d . . . . .
H28 H 0.296856 0.445865 0.067351 0.065 Uiso 1 1 calc R U . . .
C29 C 0.3686(3) 0.46894(16) 0.2096(3) 0.0500(8) Uani 1 1 d . . . . .
H29 H 0.303613 0.467357 0.221857 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4712(3) 0.48346(14) 0.2814(2) 0.0391(7) Uani 1 1 d . . . . .
C31 C 0.7694(2) 0.46626(13) 0.3884(2) 0.0328(6) Uani 1 1 d . . . . .
C32 C 0.7601(3) 0.40960(14) 0.4308(2) 0.0386(7) Uani 1 1 d . . . . .
C33 C 0.8565(3) 0.36545(16) 0.4642(3) 0.0506(8) Uani 1 1 d . . . . .
H33A H 0.826251 0.324897 0.459564 0.061 Uiso 1 1 calc R U . . .
H33B H 0.904088 0.373197 0.532353 0.061 Uiso 1 1 calc R U . . .
C34 C 0.9288(3) 0.36840(15) 0.4057(2) 0.0439(7) Uani 1 1 d . . . . .
C35 C 0.9618(3) 0.43448(15) 0.4056(3) 0.0453(8) Uani 1 1 d . . . . .
H35A H 1.011885 0.445912 0.471570 0.054 Uiso 1 1 calc R U . . .
H35B H 1.003687 0.438706 0.364822 0.054 Uiso 1 1 calc R U . . .
C36 C 0.8629(2) 0.47739(13) 0.3694(2) 0.0347(6) Uani 1 1 d . . . . .
C37 C 0.8620(4) 0.3461(2) 0.3014(3) 0.0667(11) Uani 1 1 d . . . . .
H37A H 0.793672 0.369231 0.271731 0.100 Uiso 1 1 calc R U . . .
H37B H 0.843418 0.304200 0.302698 0.100 Uiso 1 1 calc R U . . .
H37C H 0.907024 0.350855 0.264159 0.100 Uiso 1 1 calc R U . . .
C38 C 1.0343(3) 0.33013(18) 0.4540(3) 0.0616(10) Uani 1 1 d . . . . .
H38A H 1.078562 0.331677 0.415742 0.092 Uiso 1 1 calc R U . . .
H38B H 1.012918 0.289066 0.458511 0.092 Uiso 1 1 calc R U . . .
H38C H 1.078161 0.345435 0.518359 0.092 Uiso 1 1 calc R U . . .
C39 C 0.7153(3) 0.59151(13) 0.2771(2) 0.0386(7) Uani 1 1 d . . . . .
C40 C 0.6487(3) 0.63568(16) 0.2165(3) 0.0566(10) Uani 1 1 d . . . . .
H40 H 0.590464 0.652559 0.229606 0.068 Uiso 1 1 calc R U . . .
C41 C 0.6666(3) 0.65557(18) 0.1362(3) 0.0611(10) Uani 1 1 d . . . . .
H41 H 0.620727 0.685576 0.096119 0.073 Uiso 1 1 calc R U . . .
C42 C 0.7524(3) 0.63093(16) 0.1159(3) 0.0504(8) Uani 1 1 d . . . . .
H42 H 0.764360 0.643769 0.061647 0.061 Uiso 1 1 calc R U . . .
C43 C 0.8200(3) 0.58730(15) 0.1763(2) 0.0437(7) Uani 1 1 d . . . . .
H43 H 0.878016 0.570551 0.162659 0.052 Uiso 1 1 calc R U . . .
C44 C 0.8035(2) 0.56750(13) 0.2581(2) 0.0364(7) Uani 1 1 d . . . . .
N1 N 0.4172(2) 0.06435(11) 0.5091(2) 0.0456(7) Uani 1 1 d . . . . .
H1 H 0.410937 0.025892 0.513560 0.055 Uiso 1 1 calc R U . . .
N2 N 0.5858(2) 0.17794(11) 0.5904(2) 0.0414(6) Uani 1 1 d . . . . .
H2 H 0.641352 0.153361 0.617594 0.050 Uiso 1 1 calc R U . . .
N3 N 0.5923(3) 0.28563(13) 0.4889(2) 0.0524(8) Uani 1 1 d . . . . .
H3 H 0.629397 0.314844 0.477837 0.063 Uiso 1 1 calc R U . . .
N4 N 0.4978(2) 0.49611(12) 0.3807(2) 0.0443(7) Uani 1 1 d . . . . .
H4A H 0.448378 0.498382 0.405439 0.053 Uiso 1 1 calc R U . . .
N5 N 0.6978(2) 0.57164(11) 0.3590(2) 0.0411(6) Uani 1 1 d . . . . .
H5A H 0.704689 0.595483 0.406507 0.049 Uiso 1 1 calc R U . . .
N6 N 0.8787(2) 0.52374(12) 0.3172(2) 0.0423(6) Uani 1 1 d . . . . .
H6A H 0.946642 0.526929 0.320928 0.051 Uiso 1 1 calc R U . . .
O1 O 0.58119(19) 0.06563(9) 0.48558(18) 0.0467(6) Uani 1 1 d . . . . .
O2 O 0.3856(2) 0.11405(10) 0.31462(18) 0.0484(6) Uani 1 1 d . . . . .
O1W O 0.3808(2) 0.03014(13) 0.1777(2) 0.0696(8) Uani 1 1 d . . . . .
O3 O 0.6560(2) 0.51375(12) 0.52080(18) 0.0527(6) Uani 1 1 d . . . . .
O2W O 0.6547(7) 0.0938(3) 0.7786(6) 0.246(5) Uani 1 1 d . . . . .
O4 O 0.6722(2) 0.39665(10) 0.44063(19) 0.0511(6) 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
O1 C1 N1 125.8(3) . . ?
O1 C1 C2 125.4(3) . . ?
N1 C1 C2 108.4(2) . . ?
N2 C2 C9 112.3(2) . . ?
N2 C2 C3 111.6(2) . . ?
C9 C2 C3 115.8(2) . . ?
N2 C2 C1 103.5(2) . . ?
C9 C2 C1 111.7(2) . . ?
C3 C2 C1 100.7(2) . . ?
C4 C3 C8 119.1(3) . . ?
C4 C3 C2 131.5(3) . . ?
C8 C3 C2 109.2(2) . . ?
C3 C4 C5 119.1(3) . . ?
C6 C5 C4 120.9(3) . . ?
C7 C6 C5 121.0(3) . . ?
C8 C7 C6 117.4(3) . . ?
C7 C8 C3 122.5(3) . . ?
C7 C8 N1 127.8(3) . . ?
C3 C8 N1 109.6(2) . . ?
C14 C9 C10 119.3(3) . . ?
C14 C9 C2 124.5(3) . . ?
C10 C9 C2 116.2(3) . . ?
O2 C10 C9 120.7(3) . . ?
O2 C10 C11 118.1(3) . . ?
C9 C10 C11 121.2(3) . . ?
C10 C11 C12 116.3(3) . . ?
C16 C12 C11 113.1(3) . . ?
C16 C12 C13 110.1(3) . . ?
C11 C12 C13 108.0(3) . . ?
C16 C12 C15 107.9(4) . . ?
C11 C12 C15 109.7(3) . . ?
C13 C12 C15 108.0(4) . . ?
C14 C13 C12 113.5(3) . . ?
N3 C14 C9 128.6(3) . . ?
N3 C14 C13 112.1(3) . . ?
C9 C14 C13 119.3(3) . . ?
C18 C17 C22 118.0(3) . . ?
C18 C17 N2 121.5(3) . . ?
C22 C17 N2 120.3(3) . . ?
C19 C18 C17 121.8(3) . . ?
C20 C19 C18 120.4(3) . . ?
C19 C20 C21 118.7(3) . . ?
C20 C21 C22 121.0(3) . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 N3 117.6(3) . . ?
C17 C22 N3 122.2(3) . . ?
O3 C23 N4 125.7(3) . . ?
O3 C23 C24 126.0(3) . . ?
N4 C23 C24 108.0(3) . . ?
N5 C24 C31 111.4(2) . . ?
N5 C24 C25 112.8(2) . . ?
C31 C24 C25 114.3(2) . . ?
N5 C24 C23 103.9(2) . . ?
C31 C24 C23 112.7(2) . . ?
C25 C24 C23 100.9(2) . . ?
C26 C25 C30 119.5(3) . . ?
C26 C25 C24 131.3(3) . . ?
C30 C25 C24 109.2(3) . . ?
C25 C26 C27 119.0(3) . . ?
C28 C27 C26 120.3(3) . . ?
C27 C28 C29 121.1(3) . . ?
C30 C29 C28 117.3(3) . . ?
C29 C30 C25 122.8(3) . . ?
C29 C30 N4 128.4(3) . . ?
C25 C30 N4 108.9(3) . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 C24 125.2(3) . . ?
C32 C31 C24 115.2(2) . . ?
O4 C32 C31 120.1(3) . . ?
O4 C32 C33 119.2(3) . . ?
C31 C32 C33 120.7(3) . . ?
C32 C33 C34 113.7(3) . . ?
C38 C34 C33 110.2(3) . . ?
C38 C34 C35 109.8(3) . . ?
C33 C34 C35 106.2(3) . . ?
C38 C34 C37 109.5(3) . . ?
C33 C34 C37 110.5(3) . . ?
C35 C34 C37 110.6(3) . . ?
C36 C35 C34 114.1(3) . . ?
N6 C36 C31 127.4(3) . . ?
N6 C36 C35 112.4(2) . . ?
C31 C36 C35 120.2(3) . . ?
C40 C39 C44 118.9(3) . . ?
C40 C39 N5 121.4(3) . . ?
C44 C39 N5 119.7(3) . . ?
C39 C40 C41 121.3(3) . . ?
C42 C41 C40 119.9(3) . . ?
C43 C42 C41 119.3(3) . . ?
C42 C43 C44 121.2(3) . . ?
C39 C44 C43 119.3(3) . . ?
C39 C44 N6 123.5(3) . . ?
C43 C44 N6 117.2(3) . . ?
C1 N1 C8 111.8(2) . . ?
C17 N2 C2 118.5(2) . . ?
C14 N3 C22 131.7(3) . . ?
C23 N4 C30 112.2(2) . . ?
C39 N5 C24 116.0(2) . . ?
C36 N6 C44 131.3(2) . . ?
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 O1 1.222(3) . ?
C1 N1 1.343(4) . ?
C1 C2 1.561(4) . ?
C2 N2 1.477(4) . ?
C2 C9 1.511(4) . ?
C2 C3 1.513(4) . ?
C3 C4 1.375(4) . ?
C3 C8 1.389(4) . ?
C4 C5 1.380(5) . ?
C5 C6 1.380(5) . ?
C6 C7 1.379(5) . ?
C7 C8 1.375(4) . ?
C8 N1 1.400(4) . ?
C9 C14 1.384(4) . ?
C9 C10 1.431(5) . ?
C10 O2 1.239(4) . ?
C10 C11 1.509(5) . ?
C11 C12 1.511(5) . ?
C12 C16 1.492(5) . ?
C12 C13 1.521(5) . ?
C12 C15 1.532(6) . ?
C13 C14 1.509(5) . ?
C14 N3 1.345(4) . ?
C17 C18 1.384(4) . ?
C17 C22 1.390(4) . ?
C17 N2 1.408(4) . ?
C18 C19 1.374(5) . ?
C19 C20 1.373(6) . ?
C20 C21 1.384(5) . ?
C21 C22 1.389(5) . ?
C22 N3 1.398(4) . ?
C23 O3 1.235(4) . ?
C23 N4 1.341(4) . ?
C23 C24 1.551(4) . ?
C24 N5 1.492(4) . ?
C24 C31 1.512(4) . ?
C24 C25 1.520(4) . ?
C25 C26 1.370(4) . ?
C25 C30 1.386(4) . ?
C26 C27 1.390(5) . ?
C27 C28 1.381(5) . ?
C28 C29 1.386(5) . ?
C29 C30 1.365(5) . ?
C30 N4 1.411(4) . ?
C31 C36 1.371(4) . ?
C31 C32 1.432(4) . ?
C32 O4 1.237(4) . ?
C32 C33 1.500(5) . ?
C33 C34 1.518(5) . ?
C34 C38 1.517(5) . ?
C34 C35 1.523(5) . ?
C34 C37 1.528(5) . ?
C35 C36 1.505(4) . ?
C36 N6 1.354(4) . ?
C39 C40 1.374(5) . ?
C39 C44 1.387(4) . ?
C39 N5 1.404(4) . ?
C40 C41 1.383(5) . ?
C41 C42 1.376(5) . ?
C42 C43 1.369(5) . ?
C43 C44 1.395(4) . ?
C44 N6 1.403(4) . ?
