#------------------------------------------------------------------------------
#$Date: 2024-06-28 12:32:51 +0300 (Fri, 28 Jun 2024) $
#$Revision: 292638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/79/7247900.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_7247900
loop_
_publ_author_name
'Charpe, Vaibhav Pramod'
'Gupta, Mahima'
'Hwang, Kuo Chu'
_publ_section_title
;
 Visible light-mediated copper catalyzed regioselective diamination of
 terminal alkynes at room temperature: a facile synthesis of substituted
 imidazo[1,2-α]pyridines
;
_journal_issue                   3
_journal_name_full               'Green Chemistry'
_journal_page_first              1329
_journal_page_last               1337
_journal_paper_doi               10.1039/D3GC04062C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C23 H18 N2'
_chemical_formula_weight         322.39
_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
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2023-08-07 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                95.348(2)
_cell_angle_beta                 91.322(2)
_cell_angle_gamma                97.198(2)
_cell_formula_units_Z            4
_cell_length_a                   9.6958(4)
_cell_length_b                   12.8863(5)
_cell_length_c                   14.1978(5)
_cell_measurement_reflns_used    8541
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3365
_cell_measurement_theta_min      2.4864
_cell_volume                     1751.19(12)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker 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  0.0274
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21612
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         1.441
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.8735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabullar
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.027(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0447
_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)+(0.0734P)²+0.3389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5555
_reflns_number_total             6903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc04062c2.cif
_cod_data_source_block           170449LT_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247899--7247903.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C46 H36 N4'
_cod_original_formula_weight         644.79
_cod_original_formula_units_Z            2
_cod_database_code               7247900
_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.
;
_shelxl_version_number           2014/6
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
N1 N 1.12181(12) 0.38634(9) 0.71551(9) 0.0214(3) Uani 1 1 d . . . . .
N2 N 1.10697(13) 0.55688(9) 0.76043(9) 0.0265(3) Uani 1 1 d . . . . .
N3 N 0.11855(12) 0.88045(9) 0.67632(9) 0.0208(3) Uani 1 1 d . . . . .
N4 N 0.16871(14) 1.05185(9) 0.65521(9) 0.0274(3) Uani 1 1 d . . . . .
C1 C 0.69995(18) 0.02042(14) 0.91203(13) 0.0374(4) Uani 1 1 d . . . . .
H3 H 0.6008 0.0285 0.9119 0.056 Uiso 1 1 calc R U . . .
H1 H 0.7327 0.0133 0.9766 0.056 Uiso 1 1 calc R U . . .
H4 H 0.7139 -0.0425 0.8708 0.056 Uiso 1 1 calc R U . . .
C2 C 0.78074(15) 0.11571(12) 0.87618(11) 0.0262(3) Uani 1 1 d . . . . .
C3 C 0.80808(15) 0.11966(11) 0.78064(11) 0.0245(3) Uani 1 1 d . . . . .
H5 H 0.7741 0.0613 0.7368 0.029 Uiso 1 1 calc R U . . .
C4 C 0.88383(15) 0.20695(11) 0.74825(11) 0.0218(3) Uani 1 1 d . . . . .
H6 H 0.9003 0.2080 0.6826 0.026 Uiso 1 1 calc R U . . .
C5 C 0.93614(15) 0.29340(11) 0.81149(10) 0.0207(3) Uani 1 1 d . . . . .
C6 C 1.01808(15) 0.38711(11) 0.78109(10) 0.0213(3) Uani 1 1 d . . . . .
C7 C 1.01262(15) 0.49302(11) 0.80715(11) 0.0232(3) Uani 1 1 d . . . . .
C8 C 0.92016(16) 0.53689(11) 0.87176(11) 0.0253(3) Uani 1 1 d . . . . .
C9 C 0.84331(16) 0.57626(11) 0.92558(11) 0.0256(3) Uani 1 1 d . . . . .
C10 C 0.75785(15) 0.62482(12) 0.99339(11) 0.0250(3) Uani 1 1 d . . . . .
C11 C 0.68148(19) 0.56646(14) 1.05614(13) 0.0394(4) Uani 1 1 d . . . . .
H10 H 0.6827 0.4926 1.0530 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6034(2) 0.61536(17) 1.12341(14) 0.0464(5) Uani 1 1 d . . . . .
H11 H 0.5516 0.5741 1.1658 0.056 Uiso 1 1 calc R U . . .
C13 C 0.59892(17) 0.72276(15) 1.13031(12) 0.0354(4) Uani 1 1 d . . . . .
C14 C 0.5163(2) 0.77666(19) 1.20484(14) 0.0550(6) Uani 1 1 d . . . . .
H13 H 0.4306 0.7307 1.2151 0.083 Uiso 1 1 calc R U . . .
H12 H 0.4927 0.8426 1.1835 0.083 Uiso 1 1 calc R U . . .
H2 H 0.5719 0.7916 1.2642 0.083 Uiso 1 1 calc R U . . .
C15 C 0.82892(16) 0.20336(12) 0.93821(11) 0.0270(3) Uani 1 1 d . . . . .
H18 H 0.8087 0.2033 1.0034 0.032 Uiso 1 1 calc R U . . .
C16 C 0.90582(16) 0.29089(12) 0.90704(11) 0.0249(3) Uani 1 1 d . . . . .
H17 H 0.9381 0.3496 0.9510 0.030 Uiso 1 1 calc R U . . .
C17 C 1.17562(15) 0.30389(11) 0.66613(11) 0.0238(3) Uani 1 1 d . . . . .
H7 H 1.1425 0.2333 0.6759 0.029 Uiso 1 1 calc R U . . .
C18 C 1.27580(16) 0.32516(12) 0.60388(11) 0.0273(3) Uani 1 1 d . . . . .
H8 H 1.3122 0.2689 0.5688 0.033 Uiso 1 1 calc R U . . .
C19 C 1.32777(16) 0.43088(13) 0.59001(12) 0.0307(4) Uani 1 1 d . . . . .
H16 H 1.3976 0.4446 0.5454 0.037 Uiso 1 1 calc R U . . .
C20 C 1.27771(16) 0.51240(12) 0.64050(12) 0.0292(4) Uani 1 1 d . . . . .
H9 H 1.3136 0.5829 0.6321 0.035 Uiso 1 1 calc R U . . .
C21 C 1.17227(15) 0.49129(11) 0.70526(11) 0.0246(3) Uani 1 1 d . . . . .
C22 C 0.75265(17) 0.73317(12) 0.99974(12) 0.0309(4) Uani 1 1 d . . . . .
H15 H 0.8036 0.7747 0.9572 0.037 Uiso 1 1 calc R U . . .
C23 C 0.67422(17) 0.78052(14) 1.06711(12) 0.0342(4) Uani 1 1 d . . . . .
H14 H 0.6720 0.8542 1.0701 0.041 Uiso 1 1 calc R U . . .
C24 C 0.57577(19) 1.29018(15) 0.13082(13) 0.0409(4) Uani 1 1 d . . . . .
H28 H 0.5238 1.3472 0.1154 0.061 Uiso 1 1 calc R U . . .
H19 H 0.5793 1.2408 0.0744 0.061 Uiso 1 1 calc R U . . .
H29 H 0.6706 1.3194 0.1525 0.061 Uiso 1 1 calc R U . . .
C25 C 0.50445(17) 1.23345(13) 0.20805(11) 0.0296(4) Uani 1 1 d . . . . .
C26 C 0.38774(18) 1.26714(12) 0.24991(12) 0.0326(4) Uani 1 1 d . . . . .
H30 H 0.3513 1.3264 0.2288 0.039 Uiso 1 1 calc R U . . .
C27 C 0.32327(18) 1.21601(12) 0.32200(12) 0.0318(4) Uani 1 1 d . . . . .
H31 H 0.2435 1.2405 0.3495 0.038 Uiso 1 1 calc R U . . .
C28 C 0.37469(16) 1.12905(11) 0.35431(11) 0.0259(3) Uani 1 1 d . . . . .
C29 C 0.31019(17) 1.07770(12) 0.43082(11) 0.0287(4) Uani 1 1 d . . . . .
C30 C 0.25785(17) 1.03611(12) 0.49554(11) 0.0282(4) Uani 1 1 d . . . . .
C31 C 0.19943(16) 0.98987(11) 0.57596(11) 0.0253(3) Uani 1 1 d . . . . .
C32 C 0.16976(15) 0.88376(11) 0.58618(10) 0.0216(3) Uani 1 1 d . . . . .
C33 C 0.19174(15) 0.78968(11) 0.52443(10) 0.0213(3) Uani 1 1 d . . . . .
C34 C 0.08884(15) 0.70335(11) 0.50749(10) 0.0235(3) Uani 1 1 d . . . . .
H23 H 0.0007 0.7055 0.5350 0.028 Uiso 1 1 calc R U . . .
C35 C 0.11418(16) 0.61442(12) 0.45073(11) 0.0261(3) Uani 1 1 d . . . . .
H22 H 0.0433 0.5562 0.4406 0.031 Uiso 1 1 calc R U . . .
C36 C 0.24133(17) 0.60907(12) 0.40846(11) 0.0273(3) Uani 1 1 d . . . . .
C37 C 0.2693(2) 0.51235(13) 0.34710(13) 0.0387(4) Uani 1 1 d . . . . .
H36 H 0.2819 0.5296 0.2818 0.058 Uiso 1 1 calc R U . . .
H21 H 0.1904 0.4571 0.3488 0.058 Uiso 1 1 calc R U . . .
H20 H 0.3538 0.4875 0.3709 0.058 Uiso 1 1 calc R U . . .
C38 C 0.31873(15) 0.78498(12) 0.48104(10) 0.0241(3) Uani 1 1 d . . . . .
H25 H 0.3897 0.8432 0.4905 0.029 Uiso 1 1 calc R U . . .
C39 C 0.34224(16) 0.69597(13) 0.42418(11) 0.0277(4) Uani 1 1 d . . . . .
H24 H 0.4294 0.6943 0.3953 0.033 Uiso 1 1 calc R U . . .
C40 C 0.08147(15) 0.79637(11) 0.72794(11) 0.0224(3) Uani 1 1 d . . . . .
H35 H 0.0837 0.7265 0.7006 0.027 Uiso 1 1 calc R U . . .
C41 C 0.04201(15) 0.81492(12) 0.81788(11) 0.0246(3) Uani 1 1 d . . . . .
H34 H 0.0154 0.7575 0.8537 0.029 Uiso 1 1 calc R U . . .
C42 C 0.03974(16) 0.91912(12) 0.85953(11) 0.0272(3) Uani 1 1 d . . . . .
H33 H 0.0105 0.9307 0.9226 0.033 Uiso 1 1 calc R U . . .
C43 C 0.07918(16) 1.00268(12) 0.80973(11) 0.0268(3) Uani 1 1 d . . . . .
H32 H 0.0787 1.0724 0.8380 0.032 Uiso 1 1 calc R U . . .
C44 C 0.12084(16) 0.98431(11) 0.71559(11) 0.0236(3) Uani 1 1 d . . . . .
C45 C 0.55396(17) 1.14535(13) 0.23980(12) 0.0310(4) Uani 1 1 d . . . . .
H27 H 0.6330 1.1204 0.2116 0.037 Uiso 1 1 calc R U . . .
C46 C 0.49063(16) 1.09351(13) 0.31143(11) 0.0291(4) Uani 1 1 d . . . . .
H26 H 0.5261 1.0334 0.3316 0.035 Uiso 1 1 calc R U . . .
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
C17 N1 C6 131.01(12) . . ?
C17 N1 C21 121.76(12) . . ?
C6 N1 C21 107.22(12) . . ?
C21 N2 C7 104.86(12) . . ?
C40 N3 C32 130.63(12) . . ?
C40 N3 C44 121.82(12) . . ?
C32 N3 C44 107.32(11) . . ?
C44 N4 C31 104.78(12) . . ?
C2 C1 H3 109.5 . . ?
C2 C1 H1 109.5 . . ?
H3 C1 H1 109.5 . . ?
C2 C1 H4 109.5 . . ?
H3 C1 H4 109.5 . . ?
H1 C1 H4 109.5 . . ?
C15 C2 C3 117.90(14) . . ?
C15 C2 C1 120.51(14) . . ?
C3 C2 C1 121.59(15) . . ?
C4 C3 C2 121.35(14) . . ?
C4 C3 H5 119.3 . . ?
C2 C3 H5 119.3 . . ?
C3 C4 C5 120.45(14) . . ?
C3 C4 H6 119.8 . . ?
C5 C4 H6 119.8 . . ?
C16 C5 C4 118.36(13) . . ?
C16 C5 C6 118.99(13) . . ?
C4 C5 C6 122.63(13) . . ?
N1 C6 C7 104.27(12) . . ?
N1 C6 C5 125.12(13) . . ?
C7 C6 C5 130.61(13) . . ?
N2 C7 C6 112.32(13) . . ?
N2 C7 C8 120.77(13) . . ?
C6 C7 C8 126.89(13) . . ?
C9 C8 C7 178.41(16) . . ?
C8 C9 C10 176.90(17) . . ?
C11 C10 C22 118.15(15) . . ?
C11 C10 C9 121.15(14) . . ?
C22 C10 C9 120.67(14) . . ?
C10 C11 C12 120.33(16) . . ?
C10 C11 H10 119.8 . . ?
C12 C11 H10 119.8 . . ?
C13 C12 C11 121.62(16) . . ?
C13 C12 H11 119.2 . . ?
C11 C12 H11 119.2 . . ?
C23 C13 C12 117.87(16) . . ?
C23 C13 C14 120.35(17) . . ?
C12 C13 C14 121.77(17) . . ?
C13 C14 H13 109.5 . . ?
C13 C14 H12 109.5 . . ?
H13 C14 H12 109.5 . . ?
C13 C14 H2 109.5 . . ?
H13 C14 H2 109.5 . . ?
H12 C14 H2 109.5 . . ?
C16 C15 C2 121.42(14) . . ?
C16 C15 H18 119.3 . . ?
C2 C15 H18 119.3 . . ?
C15 C16 C5 120.46(14) . . ?
C15 C16 H17 119.8 . . ?
C5 C16 H17 119.8 . . ?
C18 C17 N1 119.00(14) . . ?
C18 C17 H7 120.5 . . ?
N1 C17 H7 120.5 . . ?
C17 C18 C19 120.86(15) . . ?
C17 C18 H8 119.6 . . ?
C19 C18 H8 119.6 . . ?
C20 C19 C18 120.29(15) . . ?
C20 C19 H16 119.9 . . ?
C18 C19 H16 119.9 . . ?
C19 C20 C21 119.42(14) . . ?
C19 C20 H9 120.3 . . ?
C21 C20 H9 120.3 . . ?
N2 C21 N1 111.33(13) . . ?
N2 C21 C20 130.06(14) . . ?
N1 C21 C20 118.61(14) . . ?
C23 C22 C10 120.73(15) . . ?
C23 C22 H15 119.6 . . ?
C10 C22 H15 119.6 . . ?
C22 C23 C13 121.30(16) . . ?
C22 C23 H14 119.4 . . ?
C13 C23 H14 119.4 . . ?
C25 C24 H28 109.5 . . ?
C25 C24 H19 109.5 . . ?
H28 C24 H19 109.5 . . ?
C25 C24 H29 109.5 . . ?
H28 C24 H29 109.5 . . ?
H19 C24 H29 109.5 . . ?
C26 C25 C45 117.89(14) . . ?
C26 C25 C24 121.21(15) . . ?
C45 C25 C24 120.90(16) . . ?
C27 C26 C25 121.29(15) . . ?
C27 C26 H30 119.4 . . ?
C25 C26 H30 119.4 . . ?
C26 C27 C28 120.46(15) . . ?
C26 C27 H31 119.8 . . ?
C28 C27 H31 119.8 . . ?
C27 C28 C46 118.61(14) . . ?
C27 C28 C29 120.51(14) . . ?
C46 C28 C29 120.88(14) . . ?
C30 C29 C28 178.92(19) . . ?
C29 C30 C31 177.28(19) . . ?
N4 C31 C32 112.32(13) . . ?
N4 C31 C30 120.84(13) . . ?
C32 C31 C30 126.83(14) . . ?
C31 C32 N3 104.32(13) . . ?
C31 C32 C33 132.00(13) . . ?
N3 C32 C33 123.56(12) . . ?
C38 C33 C34 118.21(14) . . ?
C38 C33 C32 119.78(13) . . ?
C34 C33 C32 122.01(13) . . ?
C35 C34 C33 120.60(14) . . ?
C35 C34 H23 119.7 . . ?
C33 C34 H23 119.7 . . ?
C34 C35 C36 121.24(15) . . ?
C34 C35 H22 119.4 . . ?
C36 C35 H22 119.4 . . ?
C39 C36 C35 117.84(14) . . ?
C39 C36 C37 120.84(15) . . ?
C35 C36 C37 121.32(15) . . ?
C36 C37 H36 109.5 . . ?
C36 C37 H21 109.5 . . ?
H36 C37 H21 109.5 . . ?
C36 C37 H20 109.5 . . ?
H36 C37 H20 109.5 . . ?
H21 C37 H20 109.5 . . ?
C39 C38 C33 120.53(14) . . ?
C39 C38 H25 119.7 . . ?
C33 C38 H25 119.7 . . ?
C38 C39 C36 121.56(14) . . ?
C38 C39 H24 119.2 . . ?
C36 C39 H24 119.2 . . ?
C41 C40 N3 119.01(13) . . ?
C41 C40 H35 120.5 . . ?
N3 C40 H35 120.5 . . ?
C40 C41 C42 120.85(13) . . ?
C40 C41 H34 119.6 . . ?
C42 C41 H34 119.6 . . ?
C43 C42 C41 120.50(14) . . ?
C43 C42 H33 119.7 . . ?
C41 C42 H33 119.7 . . ?
C42 C43 C44 119.18(14) . . ?
C42 C43 H32 120.4 . . ?
C44 C43 H32 120.4 . . ?
N4 C44 N3 111.25(13) . . ?
N4 C44 C43 130.12(14) . . ?
N3 C44 C43 118.59(13) . . ?
C46 C45 C25 121.45(15) . . ?
C46 C45 H27 119.3 . . ?
C25 C45 H27 119.3 . . ?
C45 C46 C28 120.29(14) . . ?
C45 C46 H26 119.9 . . ?
C28 C46 H26 119.9 . . ?
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
N1 C17 1.3817(18) . ?
N1 C6 1.3866(19) . ?
N1 C21 1.4013(18) . ?
N2 C21 1.328(2) . ?
N2 C7 1.3767(19) . ?
N3 C40 1.3794(17) . ?
N3 C32 1.3858(18) . ?
N3 C44 1.3985(18) . ?
N4 C44 1.3281(18) . ?
N4 C31 1.378(2) . ?
C1 C2 1.508(2) . ?
C1 H3 0.9800 . ?
C1 H1 0.9800 . ?
C1 H4 0.9800 . ?
C2 C15 1.390(2) . ?
C2 C3 1.392(2) . ?
C3 C4 1.386(2) . ?
C3 H5 0.9500 . ?
C4 C5 1.398(2) . ?
C4 H6 0.9500 . ?
C5 C16 1.397(2) . ?
C5 C6 1.4657(19) . ?
C6 C7 1.388(2) . ?
C7 C8 1.426(2) . ?
C8 C9 1.202(2) . ?
C9 C10 1.435(2) . ?
C10 C11 1.387(2) . ?
C10 C22 1.398(2) . ?
C11 C12 1.387(3) . ?
C11 H10 0.9500 . ?
C12 C13 1.384(3) . ?
C12 H11 0.9500 . ?
C13 C23 1.382(2) . ?
C13 C14 1.512(2) . ?
C14 H13 0.9800 . ?
C14 H12 0.9800 . ?
C14 H2 0.9800 . ?
C15 C16 1.386(2) . ?
C15 H18 0.9500 . ?
C16 H17 0.9500 . ?
C17 C18 1.348(2) . ?
C17 H7 0.9500 . ?
C18 C19 1.425(2) . ?
C18 H8 0.9500 . ?
C19 C20 1.362(2) . ?
C19 H16 0.9500 . ?
C20 C21 1.409(2) . ?
C20 H9 0.9500 . ?
C22 C23 1.381(2) . ?
C22 H15 0.9500 . ?
C23 H14 0.9500 . ?
C24 C25 1.508(2) . ?
C24 H28 0.9800 . ?
C24 H19 0.9800 . ?
C24 H29 0.9800 . ?
C25 C26 1.389(2) . ?
C25 C45 1.394(2) . ?
C26 C27 1.387(2) . ?
C26 H30 0.9500 . ?
C27 C28 1.393(2) . ?
C27 H31 0.9500 . ?
C28 C46 1.397(2) . ?
C28 C29 1.439(2) . ?
C29 C30 1.198(2) . ?
C30 C31 1.432(2) . ?
C31 C32 1.383(2) . ?
C32 C33 1.469(2) . ?
C33 C38 1.395(2) . ?
C33 C34 1.397(2) . ?
C34 C35 1.389(2) . ?
C34 H23 0.9500 . ?
C35 C36 1.390(2) . ?
C35 H22 0.9500 . ?
C36 C39 1.389(2) . ?
C36 C37 1.510(2) . ?
C37 H36 0.9800 . ?
C37 H21 0.9800 . ?
C37 H20 0.9800 . ?
C38 C39 1.386(2) . ?
C38 H25 0.9500 . ?
C39 H24 0.9500 . ?
C40 C41 1.350(2) . ?
C40 H35 0.9500 . ?
C41 C42 1.419(2) . ?
C41 H34 0.9500 . ?
C42 C43 1.363(2) . ?
C42 H33 0.9500 . ?
C43 C44 1.413(2) . ?
C43 H32 0.9500 . ?
C45 C46 1.382(2) . ?
C45 H27 0.9500 . ?
C46 H26 0.9500 . ?
