#------------------------------------------------------------------------------
#$Date: 2020-03-04 08:16:21 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248743 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126134.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_7126134
loop_
_publ_author_name
'Abdelraheem, Eman M. M.'
'Goodwin, Imogen'
'Shaabani, Shabnam'
'de Haan, Michel P.'
'Kurpiewska, Katarzyna'
'Kalinowska-Tłuścik, Justyna'
'Dömling, Alexander'
_publ_section_title
;
 'Atypical Ugi' tetrazoles.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1799
_journal_page_last               1802
_journal_paper_doi               10.1039/c9cc09194g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C34 H36 N6 O'
_chemical_formula_sum            'C34 H36 N6 O'
_chemical_formula_weight         544.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-10-20T13:03:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-05-22 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                70.404(9)
_cell_angle_beta                 73.213(10)
_cell_angle_gamma                70.603(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2953(14)
_cell_length_b                   11.4120(10)
_cell_length_c                   13.0664(13)
_cell_measurement_reflns_used    2668
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.2923
_cell_measurement_theta_min      3.1014
_cell_volume                     1466.5(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0278591
_diffrn_orient_matrix_UB_12      -0.0487118
_diffrn_orient_matrix_UB_13      -0.028615
_diffrn_orient_matrix_UB_21      -0.0076855
_diffrn_orient_matrix_UB_22      -0.0477981
_diffrn_orient_matrix_UB_23      0.0509789
_diffrn_orient_matrix_UB_31      -0.0614904
_diffrn_orient_matrix_UB_32      0.0035999
_diffrn_orient_matrix_UB_33      -0.0063618
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12639
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         3.108
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.81708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0530P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1931
_reflns_Friedel_coverage         0
_reflns_number_gt                4412
_reflns_number_total             7920
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09194g2.cif
_cod_data_source_block           ig10_f17
_cod_database_code               7126134
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.992
loop_
_symmetry_equiv_pos_as_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
O7 O 0.50792(15) 0.11501(15) 0.57808(14) 0.0261(4) Uani 1 1 d . . . . .
N2 N 0.91306(18) -0.12322(18) 0.57327(16) 0.0237(4) Uani 1 1 d . . . . .
C22 C 0.6909(2) 0.1145(2) 0.20252(18) 0.0179(5) Uani 1 1 d . . . . .
N21 N 0.70361(18) 0.02002(17) 0.31255(15) 0.0182(4) Uani 1 1 d . . . . .
N1 N 0.82311(17) -0.09549(17) 0.51260(15) 0.0194(4) Uani 1 1 d . . . . .
N8 N 0.70102(19) 0.15530(18) 0.53424(16) 0.0212(4) Uani 1 1 d . . . . .
N3 N 1.02257(19) -0.14471(19) 0.50634(17) 0.0252(5) Uani 1 1 d . . . . .
C29 C 0.7772(2) 0.2056(2) 0.17207(18) 0.0179(5) Uani 1 1 d . . . . .
N4 N 1.00779(18) -0.13175(19) 0.40244(16) 0.0239(4) Uani 1 1 d . . . . .
C35 C 0.5522(2) 0.2014(2) 0.21927(19) 0.0213(5) Uani 1 1 d . . . . .
C5 C 0.8830(2) -0.1010(2) 0.40755(18) 0.0188(5) Uani 1 1 d . . . . .
C30 C 0.8571(2) 0.1967(2) 0.23936(19) 0.0226(5) Uani 1 1 d . . . . .
H30 H 0.863 0.1288 0.3056 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8401(2) 0.3962(2) 0.04875(19) 0.0243(5) Uani 1 1 d . . . . .
H33 H 0.834 0.4649 -0.017 0.029 Uiso 1 1 calc R U . . .
C34 C 0.7687(2) 0.3085(2) 0.07626(19) 0.0231(5) Uani 1 1 d . . . . .
H34 H 0.7133 0.3181 0.0298 0.028 Uiso 1 1 calc R U . . .
C18 C 0.9169(2) -0.3318(2) 0.3265(2) 0.0265(5) Uani 1 1 d . . . . .
H18 H 0.9705 -0.3329 0.376 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7173(2) 0.0430(2) 0.11278(18) 0.0210(5) Uani 1 1 d . . . . .
C17 C 0.7955(2) -0.2208(2) 0.33452(19) 0.0231(5) Uani 1 1 d . . . . .
H17A H 0.7405 -0.2432 0.4086 0.028 Uiso 1 1 calc R U . . .
H17B H 0.7476 -0.212 0.2786 0.028 Uiso 1 1 calc R U . . .
C16 C 0.8201(2) -0.0889(2) 0.31667(18) 0.0195(5) Uani 1 1 d . . . . .
H16 H 0.8817 -0.0706 0.2446 0.023 Uiso 1 1 calc R U . . .
C32 C 0.9203(2) 0.3854(2) 0.1157(2) 0.0264(5) Uani 1 1 d . . . . .
H32 H 0.9693 0.446 0.096 0.032 Uiso 1 1 calc R U . . .
C28 C 0.6380(2) -0.0332(2) 0.1233(2) 0.0277(6) Uani 1 1 d . . . . .
H28 H 0.5678 -0.0389 0.1842 0.033 Uiso 1 1 calc R U . . .
C40 C 0.5144(2) 0.2613(2) 0.30500(19) 0.0228(5) Uani 1 1 d . . . . .
H40 H 0.5718 0.244 0.3521 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6258(2) 0.0781(2) 0.55779(18) 0.0197(5) Uani 1 1 d . . . . .
C15 C 0.6674(3) 0.2747(3) 0.7221(2) 0.0345(6) Uani 1 1 d . . . . .
H15 H 0.7519 0.2214 0.7084 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4701(2) 0.3954(2) 0.6640(2) 0.0278(6) Uani 1 1 d . . . . .
H11 H 0.4179 0.4246 0.6103 0.033 Uiso 1 1 calc R U . . .
C36 C 0.4680(2) 0.2305(2) 0.1500(2) 0.0294(6) Uani 1 1 d . . . . .
H36 H 0.4929 0.1927 0.0898 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5947(2) 0.3202(2) 0.64152(19) 0.0217(5) Uani 1 1 d . . . . .
C9 C 0.6485(2) 0.2922(2) 0.52884(19) 0.0234(5) Uani 1 1 d . . . . .
H9A H 0.5796 0.3282 0.4856 0.028 Uiso 1 1 calc R U . . .
H9B H 0.7168 0.337 0.4886 0.028 Uiso 1 1 calc R U . . .
C39 C 0.3941(2) 0.3458(2) 0.3223(2) 0.0298(6) Uani 1 1 d . . . . .
H39 H 0.3698 0.3856 0.3812 0.036 Uiso 1 1 calc R U . . .
C24 C 0.8219(2) 0.0456(2) 0.02469(19) 0.0247(5) Uani 1 1 d . . . . .
H24 H 0.8788 0.0947 0.0171 0.03 Uiso 1 1 calc R U . . .
C14 C 0.6187(3) 0.3057(3) 0.8228(2) 0.0408(7) Uani 1 1 d . . . . .
H14 H 0.6697 0.2737 0.8776 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4957(3) 0.3832(2) 0.8433(2) 0.0347(6) Uani 1 1 d . . . . .
H13 H 0.4626 0.4054 0.9119 0.042 Uiso 1 1 calc R U . . .
C31 C 0.9287(2) 0.2856(2) 0.2115(2) 0.0255(5) Uani 1 1 d . . . . .
H31 H 0.9832 0.2776 0.2582 0.031 Uiso 1 1 calc R U . . .
C25 C 0.8443(3) -0.0228(3) -0.0527(2) 0.0347(6) Uani 1 1 d . . . . .
H25 H 0.9159 -0.0197 -0.1126 0.042 Uiso 1 1 calc R U . . .
C38 C 0.3095(3) 0.3724(2) 0.2543(2) 0.0363(7) Uani 1 1 d . . . . .
H38 H 0.2267 0.4294 0.2666 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6876(2) -0.0635(2) 0.56366(18) 0.0207(5) Uani 1 1 d . . . . .
H6A H 0.6772 -0.1131 0.6426 0.025 Uiso 1 1 calc R U . . .
H6B H 0.6405 -0.0923 0.5274 0.025 Uiso 1 1 calc R U . . .
C27 C 0.6599(3) -0.1007(3) 0.0461(2) 0.0342(6) Uani 1 1 d . . . . .
H27 H 0.6041 -0.1511 0.054 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4209(3) 0.4286(2) 0.7641(2) 0.0325(6) Uani 1 1 d . . . . .
H12 H 0.3364 0.482 0.7779 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7627(3) -0.0950(3) -0.0423(2) 0.0379(7) Uani 1 1 d . . . . .
H26 H 0.777 -0.1406 -0.0956 0.045 Uiso 1 1 calc R U . . .
C37 C 0.3470(2) 0.3149(3) 0.1682(2) 0.0366(7) Uani 1 1 d . . . . .
H37 H 0.2896 0.3331 0.1208 0.044 Uiso 1 1 calc R U . . .
C19 C 0.8820(3) -0.4599(2) 0.3663(3) 0.0448(8) Uani 1 1 d . . . . .
H19A H 0.8307 -0.4696 0.4419 0.067 Uiso 1 1 calc R U . . .
H19B H 0.9604 -0.5305 0.3659 0.067 Uiso 1 1 calc R U . . .
H19C H 0.8323 -0.462 0.3169 0.067 Uiso 1 1 calc R U . . .
C20 C 0.9949(3) -0.3124(3) 0.2084(3) 0.0572(10) Uani 1 1 d . . . . .
H20A H 1.0686 -0.3874 0.2039 0.086 Uiso 1 1 calc R U . . .
H20B H 1.0252 -0.2349 0.1878 0.086 Uiso 1 1 calc R U . . .
H20C H 0.9412 -0.3024 0.1575 0.086 Uiso 1 1 calc R U . . .
H8 H 0.791(3) 0.125(2) 0.524(2) 0.039(8) Uiso 1 1 d . . . . .
H21 H 0.634(2) -0.011(2) 0.338(2) 0.027(7) Uiso 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 0 '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 0.006 '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
N3 N2 N1 105.95(18) . . ?
N21 C22 C29 110.91(17) . . ?
N21 C22 C35 105.40(17) . . ?
C29 C22 C35 105.04(17) . . ?
N21 C22 C23 110.30(17) . . ?
C29 C22 C23 112.58(18) . . ?
C35 C22 C23 112.30(18) . . ?
C16 N21 C22 117.11(17) . . ?
C16 N21 H21 109.0(16) . . ?
C22 N21 H21 107.6(15) . . ?
C5 N1 N2 108.77(18) . . ?
C5 N1 C6 131.32(19) . . ?
N2 N1 C6 119.90(18) . . ?
C7 N8 C9 121.6(2) . . ?
C7 N8 H8 122.9(16) . . ?
C9 N8 H8 115.4(16) . . ?
N2 N3 N4 111.35(17) . . ?
C30 C29 C34 117.9(2) . . ?
C30 C29 C22 123.1(2) . . ?
C34 C29 C22 118.81(19) . . ?
C5 N4 N3 106.07(18) . . ?
C36 C35 C40 118.5(2) . . ?
C36 C35 C22 124.2(2) . . ?
C40 C35 C22 117.1(2) . . ?
N4 C5 N1 107.87(19) . . ?
N4 C5 C16 125.7(2) . . ?
N1 C5 C16 126.1(2) . . ?
C29 C30 C31 121.2(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C34 C33 C32 120.8(2) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C29 120.7(2) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C19 C18 C20 110.9(2) . . ?
C19 C18 C17 110.2(2) . . ?
C20 C18 C17 110.8(2) . . ?
C19 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C17 C18 H18 108.3 . . ?
C24 C23 C28 118.0(2) . . ?
C24 C23 C22 122.7(2) . . ?
C28 C23 C22 119.3(2) . . ?
C18 C17 C16 114.56(19) . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
N21 C16 C5 110.62(17) . . ?
N21 C16 C17 114.05(18) . . ?
C5 C16 C17 107.88(18) . . ?
N21 C16 H16 108 . . ?
C5 C16 H16 108 . . ?
C17 C16 H16 108 . . ?
C33 C32 C31 119.4(2) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C27 C28 C23 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C39 C40 C35 120.9(2) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
O7 C7 N8 123.2(2) . . ?
O7 C7 C6 118.3(2) . . ?
N8 C7 C6 118.5(2) . . ?
C10 C15 C14 120.9(2) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C35 C36 C37 120.3(2) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C15 C10 C11 118.8(2) . . ?
C15 C10 C9 121.6(2) . . ?
C11 C10 C9 119.6(2) . . ?
N8 C9 C10 113.96(19) . . ?
N8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C38 C39 C40 120.3(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C23 C24 C25 121.0(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120 . . ?
C15 C14 H14 120 . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 120 . . ?
C14 C13 H13 120 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120 . . ?
C30 C31 H31 120 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120 . . ?
C24 C25 H25 120 . . ?
C39 C38 C37 119.1(2) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
N1 C6 C7 115.49(19) . . ?
N1 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
N1 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C25 C26 C27 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O7 C7 1.233(3) . ?
N2 N3 1.293(3) . ?
N2 N1 1.358(2) . ?
C22 N21 1.492(3) . ?
C22 C29 1.537(3) . ?
C22 C35 1.549(3) . ?
C22 C23 1.551(3) . ?
N21 C16 1.480(3) . ?
N21 H21 0.90(3) . ?
N1 C5 1.356(3) . ?
N1 C6 1.458(3) . ?
N8 C7 1.326(3) . ?
N8 C9 1.460(3) . ?
N8 H8 0.94(3) . ?
N3 N4 1.369(3) . ?
C29 C30 1.391(3) . ?
C29 C34 1.402(3) . ?
N4 C5 1.322(3) . ?
C35 C36 1.386(3) . ?
C35 C40 1.395(3) . ?
C5 C16 1.498(3) . ?
C30 C31 1.393(3) . ?
C30 H30 0.95 . ?
C33 C34 1.382(3) . ?
C33 C32 1.382(3) . ?
C33 H33 0.95 . ?
C34 H34 0.95 . ?
C18 C19 1.522(3) . ?
C18 C20 1.524(4) . ?
C18 C17 1.532(3) . ?
C18 H18 1 . ?
C23 C24 1.391(3) . ?
C23 C28 1.395(3) . ?
C17 C16 1.549(3) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C16 H16 1 . ?
C32 C31 1.384(3) . ?
C32 H32 0.95 . ?
C28 C27 1.386(3) . ?
C28 H28 0.95 . ?
C40 C39 1.388(3) . ?
C40 H40 0.95 . ?
C7 C6 1.517(3) . ?
C15 C10 1.378(3) . ?
C15 C14 1.387(3) . ?
C15 H15 0.95 . ?
C11 C10 1.390(3) . ?
C11 C12 1.392(3) . ?
C11 H11 0.95 . ?
C36 C37 1.394(3) . ?
C36 H36 0.95 . ?
C10 C9 1.519(3) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C39 C38 1.383(4) . ?
C39 H39 0.95 . ?
C24 C25 1.396(3) . ?
C24 H24 0.95 . ?
C14 C13 1.383(4) . ?
C14 H14 0.95 . ?
C13 C12 1.381(4) . ?
C13 H13 0.95 . ?
C31 H31 0.95 . ?
C25 C26 1.380(4) . ?
C25 H25 0.95 . ?
C38 C37 1.383(4) . ?
C38 H38 0.95 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C27 C26 1.382(4) . ?
C27 H27 0.95 . ?
C12 H12 0.95 . ?
C26 H26 0.95 . ?
C37 H37 0.95 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
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
C29 C22 N21 C16 -76.5(2) . . . . ?
C35 C22 N21 C16 170.31(18) . . . . ?
C23 C22 N21 C16 48.9(2) . . . . ?
N3 N2 N1 C5 -0.1(2) . . . . ?
N3 N2 N1 C6 -178.71(18) . . . . ?
N1 N2 N3 N4 0.1(2) . . . . ?
N21 C22 C29 C30 1.0(3) . . . . ?
C35 C22 C29 C30 114.4(2) . . . . ?
C23 C22 C29 C30 -123.1(2) . . . . ?
N21 C22 C29 C34 -174.03(19) . . . . ?
C35 C22 C29 C34 -60.6(2) . . . . ?
C23 C22 C29 C34 61.8(3) . . . . ?
N2 N3 N4 C5 0.0(2) . . . . ?
N21 C22 C35 C36 -130.7(2) . . . . ?
C29 C22 C35 C36 112.1(2) . . . . ?
C23 C22 C35 C36 -10.6(3) . . . . ?
N21 C22 C35 C40 54.3(2) . . . . ?
C29 C22 C35 C40 -62.9(2) . . . . ?
C23 C22 C35 C40 174.4(2) . . . . ?
N3 N4 C5 N1 -0.1(2) . . . . ?
N3 N4 C5 C16 -173.9(2) . . . . ?
N2 N1 C5 N4 0.1(2) . . . . ?
C6 N1 C5 N4 178.5(2) . . . . ?
N2 N1 C5 C16 173.93(19) . . . . ?
C6 N1 C5 C16 -7.7(4) . . . . ?
C34 C29 C30 C31 -1.4(3) . . . . ?
C22 C29 C30 C31 -176.5(2) . . . . ?
C32 C33 C34 C29 -0.8(3) . . . . ?
C30 C29 C34 C33 1.5(3) . . . . ?
C22 C29 C34 C33 176.87(19) . . . . ?
N21 C22 C23 C24 -114.4(2) . . . . ?
C29 C22 C23 C24 10.1(3) . . . . ?
C35 C22 C23 C24 128.4(2) . . . . ?
N21 C22 C23 C28 61.9(3) . . . . ?
C29 C22 C23 C28 -173.7(2) . . . . ?
C35 C22 C23 C28 -55.3(3) . . . . ?
C19 C18 C17 C16 169.4(2) . . . . ?
C20 C18 C17 C16 -67.5(3) . . . . ?
C22 N21 C16 C5 129.6(2) . . . . ?
C22 N21 C16 C17 -108.6(2) . . . . ?
N4 C5 C16 N21 -141.8(2) . . . . ?
N1 C5 C16 N21 45.4(3) . . . . ?
N4 C5 C16 C17 92.8(3) . . . . ?
N1 C5 C16 C17 -79.9(3) . . . . ?
C18 C17 C16 N21 173.75(19) . . . . ?
C18 C17 C16 C5 -62.9(2) . . . . ?
C34 C33 C32 C31 -0.2(4) . . . . ?
C24 C23 C28 C27 -2.2(3) . . . . ?
C22 C23 C28 C27 -178.7(2) . . . . ?
C36 C35 C40 C39 1.5(3) . . . . ?
C22 C35 C40 C39 176.8(2) . . . . ?
C9 N8 C7 O7 -1.0(3) . . . . ?
C9 N8 C7 C6 -179.05(19) . . . . ?
C40 C35 C36 C37 -1.9(4) . . . . ?
C22 C35 C36 C37 -176.8(2) . . . . ?
C14 C15 C10 C11 -1.6(4) . . . . ?
C14 C15 C10 C9 177.2(2) . . . . ?
C12 C11 C10 C15 2.4(4) . . . . ?
C12 C11 C10 C9 -176.3(2) . . . . ?
C7 N8 C9 C10 75.7(3) . . . . ?
C15 C10 C9 N8 54.7(3) . . . . ?
C11 C10 C9 N8 -126.6(2) . . . . ?
C35 C40 C39 C38 -0.2(4) . . . . ?
C28 C23 C24 C25 1.9(3) . . . . ?
C22 C23 C24 C25 178.2(2) . . . . ?
C10 C15 C14 C13 0.0(4) . . . . ?
C15 C14 C13 C12 0.7(4) . . . . ?
C33 C32 C31 C30 0.4(4) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C40 C39 C38 C37 -0.8(4) . . . . ?
C5 N1 C6 C7 -89.4(3) . . . . ?
N2 N1 C6 C7 88.8(2) . . . . ?
O7 C7 C6 N1 165.1(2) . . . . ?
N8 C7 C6 N1 -16.8(3) . . . . ?
C23 C28 C27 C26 0.9(4) . . . . ?
C14 C13 C12 C11 0.1(4) . . . . ?
C10 C11 C12 C13 -1.7(4) . . . . ?
C24 C25 C26 C27 -1.0(4) . . . . ?
C28 C27 C26 C25 0.7(4) . . . . ?
C39 C38 C37 C36 0.4(4) . . . . ?
C35 C36 C37 C38 0.9(4) . . . . ?
