#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:05:17 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261634 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241758.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_7241758
loop_
_publ_author_name
'Tómasson, Daníel Arnar'
'Ghosh, Dipankar'
'Kurup, M. R. Prathapachandra'
'Mulvee, Matthew T.'
'Damodaran, Krishna K.'
_publ_section_title
;
 Evaluating the role of a urea-like motif in enhancing the thermal and
 mechanical strength of supramolecular gels
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              617
_journal_page_last               628
_journal_paper_doi               10.1039/D0CE01194K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C36 H26 N8 O2 Zn'
_chemical_formula_sum            'C36 H26 N8 O2 Zn'
_chemical_formula_weight         668.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-29 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.745(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2863(11)
_cell_length_b                   11.3902(6)
_cell_length_c                   30.447(2)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      3.04
_cell_volume                     6072.7(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      149.98
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0535
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            83125
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.665
_diffrn_reflns_theta_min         3.040
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0553 before and 0.0442 after correction. The Ratio of minimum to maximum transmission is 0.8940. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       needle
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0435P)²+7.3384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7283
_reflns_number_total             8546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01194k2.cif
_cod_data_source_block           Complex_1
_cod_depositor_comments
'Adding full bibliography for 7241758--7241763.cif.'
_cod_database_code               7241758
_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_max   0.919
_shelx_estimated_absorpt_t_min   0.709
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Zn1 Zn 0.32393(2) 0.65805(2) 0.61785(2) 0.01774(5) Uani 1 1 d . . . . .
N1 N 0.44764(8) 0.68619(12) 0.65951(5) 0.0245(3) Uani 1 1 d . . . . .
C2 C 0.48293(11) 0.78727(15) 0.67478(7) 0.0316(4) Uani 1 1 d . . . . .
H2 H 0.457110 0.858781 0.664192 0.038 Uiso 1 1 calc R . . . .
C3 C 0.55572(11) 0.79243(18) 0.70544(7) 0.0397(5) Uani 1 1 d . . . . .
H3 H 0.579167 0.865777 0.715730 0.048 Uiso 1 1 calc R . . . .
C4 C 0.59299(12) 0.68854(19) 0.72054(8) 0.0425(5) Uani 1 1 d . . . . .
H4 H 0.642315 0.689310 0.742062 0.051 Uiso 1 1 calc R . . . .
C5 C 0.55808(10) 0.58261(17) 0.70414(7) 0.0338(4) Uani 1 1 d . . . . .
H5 H 0.583564 0.510200 0.713537 0.041 Uiso 1 1 calc R . . . .
C6 C 0.48483(9) 0.58490(14) 0.67358(6) 0.0243(3) Uani 1 1 d . . . . .
C7 C 0.44067(9) 0.47626(14) 0.65720(5) 0.0228(3) Uani 1 1 d . . . . .
C8 C 0.47835(9) 0.35967(15) 0.65844(6) 0.0278(3) Uani 1 1 d . . . . .
C9 C 0.44898(13) 0.25745(19) 0.67122(12) 0.0607(8) Uani 1 1 d . . . . .
H9 H 0.405755 0.260096 0.682570 0.073 Uiso 1 1 calc R . . . .
C10 C 0.48346(16) 0.1512(2) 0.66724(15) 0.0851(13) Uani 1 1 d . . . . .
H10 H 0.463470 0.080071 0.675339 0.102 Uiso 1 1 calc R . . . .
C11 C 0.54607(15) 0.1494(2) 0.65167(11) 0.0617(8) Uani 1 1 d . . . . .
H11 H 0.569979 0.077375 0.648137 0.074 Uiso 1 1 calc R . . . .
C12 C 0.57361(15) 0.2539(2) 0.64126(8) 0.0488(6) Uani 1 1 d . . . . .
H12 H 0.618574 0.252911 0.631582 0.059 Uiso 1 1 calc R . . . .
N13 N 0.54068(10) 0.35811(15) 0.64393(6) 0.0384(4) Uani 1 1 d . . . . .
N14 N 0.36772(7) 0.49291(11) 0.64103(4) 0.0199(2) Uani 1 1 d . . . . .
N15 N 0.31895(7) 0.40027(11) 0.62890(5) 0.0210(2) Uani 1 1 d . . . . .
C16 C 0.24739(8) 0.44028(12) 0.60969(5) 0.0178(3) Uani 1 1 d . . . . .
C17 C 0.18743(8) 0.34784(12) 0.60321(5) 0.0173(2) Uani 1 1 d . . . . .
C18 C 0.20739(9) 0.23162(13) 0.61615(6) 0.0236(3) Uani 1 1 d . . . . .
H18 H 0.259644 0.210870 0.628380 0.028 Uiso 1 1 calc R . . . .
C19 C 0.15129(10) 0.14646(13) 0.61122(6) 0.0274(3) Uani 1 1 d . . . . .
H19 H 0.165276 0.067816 0.620219 0.033 Uiso 1 1 calc R . . . .
C20 C 0.07509(10) 0.17576(15) 0.59324(6) 0.0287(3) Uani 1 1 d . . . . .
H20 H 0.036709 0.117379 0.589652 0.034 Uiso 1 1 calc R . . . .
C21 C 0.05511(10) 0.29071(16) 0.58052(7) 0.0316(4) Uani 1 1 d . . . . .
H21 H 0.002786 0.311166 0.568412 0.038 Uiso 1 1 calc R . . . .
C22 C 0.11093(9) 0.37642(14) 0.58531(6) 0.0245(3) Uani 1 1 d . . . . .
H22 H 0.096596 0.454929 0.576276 0.029 Uiso 1 1 calc R . . . .
O23 O 0.22867(6) 0.54552(9) 0.59848(4) 0.0234(2) Uani 1 1 d . . . . .
N24 N 0.35000(7) 0.65324(10) 0.55233(4) 0.0191(2) Uani 1 1 d . . . . .
C25 C 0.36113(10) 0.55637(14) 0.53052(6) 0.0266(3) Uani 1 1 d . . . . .
H25 H 0.361365 0.482644 0.545146 0.032 Uiso 1 1 calc R . . . .
C26 C 0.37236(12) 0.55867(15) 0.48754(6) 0.0324(4) Uani 1 1 d . . . . .
H26 H 0.381922 0.488435 0.473294 0.039 Uiso 1 1 calc R . . . .
C27 C 0.36928(12) 0.66600(16) 0.46583(6) 0.0324(4) Uani 1 1 d . . . . .
H27 H 0.375303 0.670054 0.435898 0.039 Uiso 1 1 calc R . . . .
C28 C 0.35736(9) 0.76796(14) 0.48793(5) 0.0233(3) Uani 1 1 d . . . . .
H28 H 0.354727 0.842202 0.473338 0.028 Uiso 1 1 calc R . . . .
C29 C 0.34939(8) 0.75891(12) 0.53185(5) 0.0166(2) Uani 1 1 d . . . . .
C30 C 0.33889(8) 0.86198(12) 0.55959(5) 0.0163(2) Uani 1 1 d . . . . .
C31 C 0.35766(9) 0.98325(12) 0.54826(5) 0.0185(3) Uani 1 1 d . . . . .
C32 C 0.31407(10) 1.07965(13) 0.55328(6) 0.0258(3) Uani 1 1 d . . . . .
H32 H 0.269019 1.069515 0.562453 0.031 Uiso 1 1 calc R . . . .
C33 C 0.33764(12) 1.19100(14) 0.54463(7) 0.0336(4) Uani 1 1 d . . . . .
H33 H 0.308818 1.258382 0.547606 0.040 Uiso 1 1 calc R . . . .
C34 C 0.40367(12) 1.20207(15) 0.53164(7) 0.0356(4) Uani 1 1 d . . . . .
H34 H 0.421614 1.277174 0.525937 0.043 Uiso 1 1 calc R . . . .
C35 C 0.44325(11) 1.10098(14) 0.52709(6) 0.0298(3) Uani 1 1 d . . . . .
H35 H 0.488516 1.109012 0.517988 0.036 Uiso 1 1 calc R . . . .
N36 N 0.42124(8) 0.99323(11) 0.53480(5) 0.0229(3) Uani 1 1 d . . . . .
N37 N 0.31731(7) 0.83344(10) 0.59512(4) 0.0176(2) Uani 1 1 d . . . . .
N38 N 0.30928(8) 0.91561(10) 0.62630(4) 0.0192(2) Uani 1 1 d . . . . .
C39 C 0.29126(9) 0.85960(12) 0.66053(5) 0.0190(3) Uani 1 1 d . . . . .
C40 C 0.28528(9) 0.93334(12) 0.69938(5) 0.0190(3) Uani 1 1 d . . . . .
C41 C 0.31970(11) 1.04320(14) 0.70751(6) 0.0289(3) Uani 1 1 d . . . . .
H41 H 0.343377 1.075779 0.686314 0.035 Uiso 1 1 calc R . . . .
C42 C 0.31932(13) 1.10502(16) 0.74669(7) 0.0378(4) Uani 1 1 d . . . . .
H42 H 0.344379 1.178843 0.752747 0.045 Uiso 1 1 calc R . . . .
C43 C 0.28287(11) 1.06036(16) 0.77699(6) 0.0325(4) Uani 1 1 d . . . . .
H43 H 0.282257 1.103899 0.803497 0.039 Uiso 1 1 calc R . . . .
C44 C 0.24737(10) 0.95241(15) 0.76867(6) 0.0282(3) Uani 1 1 d . . . . .
H44 H 0.222037 0.921467 0.789331 0.034 Uiso 1 1 calc R . . . .
C45 C 0.24884(10) 0.88911(14) 0.72989(6) 0.0262(3) Uani 1 1 d . . . . .
H45 H 0.224565 0.814616 0.724264 0.031 Uiso 1 1 calc R . . . .
O46 O 0.28140(8) 0.74947(9) 0.66329(4) 0.0270(2) 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'
Zn Zn 0.2839 1.4301 '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
N14 Zn1 N1 73.46(5) . . ?
N14 Zn1 O23 75.63(5) . . ?
N14 Zn1 N24 97.06(5) . . ?
N14 Zn1 N37 161.18(5) . . ?
O23 Zn1 N1 148.37(5) . . ?
O23 Zn1 N24 96.30(5) . . ?
O23 Zn1 N37 121.38(5) . . ?
N24 Zn1 N1 93.98(5) . . ?
N37 Zn1 N1 90.19(5) . . ?
N37 Zn1 N24 74.36(5) . . ?
O46 Zn1 N1 93.53(5) . . ?
O46 Zn1 N14 114.33(5) . . ?
O46 Zn1 O23 93.10(5) . . ?
O46 Zn1 N24 148.57(5) . . ?
O46 Zn1 N37 75.14(5) . . ?
C2 N1 Zn1 128.19(12) . . ?
C2 N1 C6 118.63(15) . . ?
C6 N1 Zn1 112.77(10) . . ?
N1 C2 H2 118.5 . . ?
N1 C2 C3 122.91(17) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.31(17) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.64(17) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.52(17) . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 121.95(15) . . ?
N1 C6 C7 115.61(14) . . ?
C5 C6 C7 122.30(15) . . ?
C6 C7 C8 122.11(14) . . ?
N14 C7 C6 114.00(14) . . ?
N14 C7 C8 123.87(14) . . ?
C9 C8 C7 122.83(17) . . ?
N13 C8 C7 115.81(15) . . ?
N13 C8 C9 121.26(18) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.1(2) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.2(2) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 118.2 . . ?
N13 C12 C11 123.7(2) . . ?
N13 C12 H12 118.2 . . ?
C8 N13 C12 118.13(19) . . ?
C7 N14 Zn1 120.88(10) . . ?
C7 N14 N15 120.77(13) . . ?
N15 N14 Zn1 116.70(9) . . ?
C16 N15 N14 109.47(12) . . ?
N15 C16 C17 113.77(12) . . ?
O23 C16 N15 126.13(13) . . ?
O23 C16 C17 120.09(13) . . ?
C18 C17 C16 120.56(13) . . ?
C22 C17 C16 120.43(13) . . ?
C22 C17 C18 119.00(14) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.39(15) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.20(15) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.57(15) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.57(16) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 120.27(15) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C16 O23 Zn1 111.30(9) . . ?
C25 N24 Zn1 125.54(11) . . ?
C25 N24 C29 119.23(13) . . ?
C29 N24 Zn1 115.08(9) . . ?
N24 C25 H25 118.6 . . ?
N24 C25 C26 122.79(15) . . ?
C26 C25 H25 118.6 . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.20(15) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.82(15) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.56(15) . . ?
C29 C28 H28 120.7 . . ?
N24 C29 C28 121.31(13) . . ?
N24 C29 C30 115.12(12) . . ?
C28 C29 C30 123.57(13) . . ?
C31 C30 C29 121.60(12) . . ?
N37 C30 C29 113.30(12) . . ?
N37 C30 C31 124.95(13) . . ?
C32 C31 C30 121.98(14) . . ?
N36 C31 C30 115.27(12) . . ?
N36 C31 C32 122.69(14) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.75(16) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.85(16) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.50(16) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 118.2 . . ?
N36 C35 C34 123.61(16) . . ?
N36 C35 H35 118.2 . . ?
C35 N36 C31 117.58(14) . . ?
C30 N37 Zn1 120.66(9) . . ?
C30 N37 N38 121.76(12) . . ?
N38 N37 Zn1 115.31(9) . . ?
C39 N38 N37 108.22(11) . . ?
N38 C39 C40 116.24(12) . . ?
O46 C39 N38 126.22(13) . . ?
O46 C39 C40 117.50(13) . . ?
C41 C40 C39 121.27(14) . . ?
C45 C40 C39 119.36(13) . . ?
C45 C40 C41 119.25(14) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.72(16) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.70(17) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.84(16) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.67(16) . . ?
C45 C44 H44 120.2 . . ?
C40 C45 C44 120.79(15) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C39 O46 Zn1 111.49(10) . . ?
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
Zn1 N1 2.2751(14) . ?
Zn1 N14 2.0861(13) . ?
Zn1 O23 2.1056(11) . ?
Zn1 N24 2.1812(13) . ?
Zn1 N37 2.1062(12) . ?
Zn1 O46 2.0551(11) . ?
N1 C2 1.336(2) . ?
N1 C6 1.345(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(2) . ?
C6 C7 1.483(2) . ?
C7 C8 1.492(2) . ?
C7 N14 1.296(2) . ?
C8 C9 1.384(3) . ?
C8 N13 1.336(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(4) . ?
C12 H12 0.9500 . ?
C12 N13 1.344(3) . ?
N14 N15 1.3621(17) . ?
N15 C16 1.3495(19) . ?
C16 C17 1.4916(19) . ?
C16 O23 1.2662(17) . ?
C17 C18 1.399(2) . ?
C17 C22 1.386(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(2) . ?
C22 H22 0.9500 . ?
N24 C25 1.3333(19) . ?
N24 C29 1.3541(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(2) . ?
C29 C30 1.4906(19) . ?
C30 C31 1.4876(19) . ?
C30 N37 1.2952(18) . ?
C31 C32 1.391(2) . ?
C31 N36 1.3445(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(2) . ?
C35 H35 0.9500 . ?
C35 N36 1.333(2) . ?
N37 N38 1.3709(16) . ?
N38 C39 1.3414(18) . ?
C39 C40 1.4803(19) . ?
C39 O46 1.2734(17) . ?
C40 C41 1.390(2) . ?
C40 C45 1.385(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(2) . ?
C45 H45 0.9500 . ?
