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#$Date: 2020-06-17 04:42:59 +0300 (Wed, 17 Jun 2020) $
#$Revision: 253190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240735.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_7240735
loop_
_publ_author_name
'Bazzi, Fadwat'
'Danke, Alexander J.'
'Lawson, Daniel B.'
'Manoli, Maria'
'Leitus, Gregory'
'Koutentis, Panayiotis Andreas'
'Constantinides, Christos P.'
_publ_section_title
;
 1-(2-Methoxyphenyl)-3-(phenyl)-1,4-dihydro-1,2,4-benzotriazin-4-yl: A
 Tricky “Structure-to-Magnetism” Correlation Aided by DFT
 Calculations
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00669F
_journal_year                    2020
_chemical_formula_moiety         'C20 H16 N3 O'
_chemical_formula_sum            'C20 H16 N3 O'
_chemical_formula_weight         314.36
_chemical_name_systematic
1-(2-Anisole)-3-(phenyl)-1,4-dihydro-1,2,4-benzotriazin-4-yl
_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-2014/7
_audit_update_record
;
2020-05-01 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                109.44(3)
_cell_angle_beta                 100.57(3)
_cell_angle_gamma                90.58(3)
_cell_formula_units_Z            4
_cell_length_a                   10.210(2)
_cell_length_b                   12.081(2)
_cell_length_c                   13.653(3)
_cell_measurement_reflns_used    10601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.5800
_cell_measurement_theta_min      1.6370
_cell_volume                     1556.5(6)
_computing_cell_refinement
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)'
_computing_data_collection
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)'
_computing_data_reduction
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27037
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.349
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.614
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Cyclohexane/DCM (9:1)'
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0571
_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)+(0.0737P)²+1.1869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4896
_reflns_number_total             5695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00669f2.cif
_cod_data_source_block           fb004
_cod_database_code               7240735
_shelx_shelxl_version_number     2014/7
_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   0.987
_shelx_estimated_absorpt_t_max   0.997
_oxdiff_exptl_absorpt_empirical_full_min 0.725
_oxdiff_exptl_absorpt_empirical_full_max 1.332
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
O1 O 0.03619(15) 0.57359(13) 0.66024(13) 0.0329(4) Uani 1 1 d . . . . .
N1 N 0.12271(15) 0.93835(14) 0.65516(13) 0.0190(4) Uani 1 1 d . . . . .
N2 N 0.11311(16) 0.85569(14) 0.79079(13) 0.0205(4) Uani 1 1 d . . . . .
N3 N 0.19604(16) 0.77264(14) 0.74666(13) 0.0199(4) Uani 1 1 d . . . . .
C1 C 0.24169(18) 0.76506(16) 0.65569(15) 0.0179(4) Uani 1 1 d . . . . .
C2 C 0.32363(19) 0.67821(17) 0.61026(16) 0.0209(4) Uani 1 1 d . . . . .
H2 H 0.3511 0.6214 0.6425 0.025 Uiso 1 1 calc R U . . .
C3 C 0.36428(19) 0.67522(17) 0.51882(16) 0.0228(4) Uani 1 1 d . . . . .
H3 H 0.4203 0.6165 0.4883 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3237(2) 0.75805(18) 0.47067(17) 0.0243(4) Uani 1 1 d . . . . .
H4 H 0.3511 0.7550 0.4071 0.029 Uiso 1 1 calc R U . . .
C5 C 0.24309(19) 0.84485(17) 0.51592(16) 0.0218(4) Uani 1 1 d . . . . .
H5 H 0.2157 0.9008 0.4826 0.026 Uiso 1 1 calc R U . . .
C6 C 0.20150(18) 0.85132(16) 0.60984(15) 0.0184(4) Uani 1 1 d . . . . .
C7 C 0.08365(18) 0.93397(16) 0.74187(15) 0.0183(4) Uani 1 1 d . . . . .
C8 C -0.00708(18) 1.02395(17) 0.78942(15) 0.0193(4) Uani 1 1 d . . . . .
C9 C -0.0374(2) 1.11482(18) 0.74937(17) 0.0246(4) Uani 1 1 d . . . . .
H9 H 0.0016 1.1203 0.6930 0.030 Uiso 1 1 calc R U . . .
C10 C -0.1244(2) 1.19746(18) 0.79120(18) 0.0277(5) Uani 1 1 d . . . . .
H10 H -0.1441 1.2589 0.7631 0.033 Uiso 1 1 calc R U . . .
C11 C -0.1823(2) 1.19117(18) 0.87322(17) 0.0262(5) Uani 1 1 d . . . . .
H11 H -0.2425 1.2473 0.9010 0.031 Uiso 1 1 calc R U . . .
C12 C -0.1516(2) 1.10187(18) 0.91444(16) 0.0248(4) Uani 1 1 d . . . . .
H12 H -0.1899 1.0974 0.9715 0.030 Uiso 1 1 calc R U . . .
C13 C -0.06518(19) 1.01891(17) 0.87270(16) 0.0214(4) Uani 1 1 d . . . . .
H13 H -0.0454 0.9579 0.9013 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2165(2) 0.68060(18) 0.79113(16) 0.0227(4) Uani 1 1 d . . . . .
C15 C 0.3196(2) 0.6938(2) 0.87615(17) 0.0292(5) Uani 1 1 d . . . . .
H15 H 0.3777 0.7636 0.9056 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3370(3) 0.6033(2) 0.91805(19) 0.0419(7) Uani 1 1 d . . . . .
H16 H 0.4078 0.6099 0.9760 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2494(3) 0.5037(2) 0.8737(2) 0.0432(7) Uani 1 1 d . . . . .
H17 H 0.2602 0.4427 0.9034 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1474(3) 0.4892(2) 0.7885(2) 0.0375(6) Uani 1 1 d . . . . .
H18 H 0.0893 0.4193 0.7596 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1306(2) 0.57863(19) 0.74543(17) 0.0272(5) Uani 1 1 d . . . . .
C20 C -0.0577(3) 0.4716(2) 0.6140(2) 0.0445(6) Uani 1 1 d . . . . .
H20A H -0.0092 0.4004 0.5949 0.067 Uiso 1 1 calc R U . . .
H20B H -0.1160 0.4768 0.5503 0.067 Uiso 1 1 calc R U . . .
H20C H -0.1120 0.4682 0.6653 0.067 Uiso 1 1 calc R U . . .
O2 O 0.45909(15) 0.92785(13) 0.32859(13) 0.0330(4) Uani 1 1 d . . . . .
N4 N 0.53913(15) 0.55698(14) 0.33818(13) 0.0189(4) Uani 1 1 d . . . . .
N5 N 0.46308(16) 0.63999(15) 0.20321(14) 0.0239(4) Uani 1 1 d . . . . .
N6 N 0.56769(17) 0.72416(15) 0.24778(14) 0.0233(4) Uani 1 1 d . . . . .
C21 C 0.65754(19) 0.73297(17) 0.33981(15) 0.0194(4) Uani 1 1 d . . . . .
C22 C 0.7615(2) 0.82171(17) 0.38617(16) 0.0225(4) Uani 1 1 d . . . . .
H22 H 0.7731 0.8796 0.3548 0.027 Uiso 1 1 calc R U . . .
C23 C 0.8471(2) 0.82454(18) 0.47773(17) 0.0236(4) Uani 1 1 d . . . . .
H23 H 0.9186 0.8841 0.5090 0.028 Uiso 1 1 calc R U . . .
C24 C 0.8295(2) 0.74088(18) 0.52468(17) 0.0246(4) Uani 1 1 d . . . . .
H24 H 0.8881 0.7440 0.5884 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7269(2) 0.65331(17) 0.47862(16) 0.0225(4) Uani 1 1 d . . . . .
H25 H 0.7153 0.5969 0.5115 0.027 Uiso 1 1 calc R U . . .
C26 C 0.63977(18) 0.64602(16) 0.38451(15) 0.0180(4) Uani 1 1 d . . . . .
C27 C 0.45698(19) 0.56119(17) 0.25166(15) 0.0191(4) Uani 1 1 d . . . . .
C28 C 0.34211(19) 0.47089(17) 0.20424(16) 0.0207(4) Uani 1 1 d . . . . .
C29 C 0.3327(2) 0.37824(18) 0.24255(17) 0.0262(5) Uani 1 1 d . . . . .
H29 H 0.4012 0.3718 0.2973 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2239(2) 0.2951(2) 0.20141(18) 0.0313(5) Uani 1 1 d . . . . .
H30 H 0.2185 0.2325 0.2284 0.038 Uiso 1 1 calc R U . . .
C31 C 0.1237(2) 0.3029(2) 0.12162(18) 0.0318(5) Uani 1 1 d . . . . .
H31 H 0.0492 0.2462 0.0938 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1327(2) 0.3942(2) 0.08236(17) 0.0293(5) Uani 1 1 d . . . . .
H32 H 0.0647 0.3994 0.0267 0.035 Uiso 1 1 calc R U . . .
C33 C 0.2404(2) 0.47796(18) 0.12383(16) 0.0235(4) Uani 1 1 d . . . . .
H33 H 0.2449 0.5408 0.0971 0.028 Uiso 1 1 calc R U . . .
C34 C 0.5715(2) 0.81245(19) 0.19975(17) 0.0266(5) Uani 1 1 d . . . . .
C35 C 0.6319(2) 0.7943(2) 0.11421(18) 0.0319(5) Uani 1 1 d . . . . .
H35 H 0.6697 0.7219 0.0854 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6376(3) 0.8821(3) 0.0699(2) 0.0475(7) Uani 1 1 d . . . . .
H36 H 0.6794 0.8712 0.0110 0.057 Uiso 1 1 calc R U . . .
C37 C 0.5802(3) 0.9863(2) 0.1146(2) 0.0413(6) Uani 1 1 d . . . . .
H37 H 0.5845 1.0472 0.0853 0.050 Uiso 1 1 calc R U . . .
C38 C 0.5187(2) 1.0048(2) 0.1976(2) 0.0375(6) Uani 1 1 d . . . . .
H38 H 0.4790 1.0766 0.2246 0.045 Uiso 1 1 calc R U . . .
C39 C 0.5139(2) 0.91726(19) 0.24370(18) 0.0287(5) Uani 1 1 d . . . . .
C40 C 0.3910(3) 1.0318(2) 0.3718(2) 0.0463(7) Uani 1 1 d . . . . .
H40A H 0.4518 1.1020 0.3897 0.069 Uiso 1 1 calc R U . . .
H40B H 0.3623 1.0295 0.4358 0.069 Uiso 1 1 calc R U . . .
H40C H 0.3127 1.0345 0.3192 0.069 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'
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
C19 O1 C20 118.07(19) . . ?
C7 N1 C6 116.41(16) . . ?
C7 N2 N3 114.99(16) . . ?
N2 N3 C1 123.67(15) . . ?
N2 N3 C14 115.46(15) . . ?
C1 N3 C14 120.17(16) . . ?
N3 C1 C2 123.02(17) . . ?
N3 C1 C6 116.08(17) . . ?
C2 C1 C6 120.91(18) . . ?
C3 C2 C1 119.88(18) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.35(18) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.93(19) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.12(17) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
N1 C6 C5 120.98(17) . . ?
N1 C6 C1 121.23(17) . . ?
C5 C6 C1 117.79(17) . . ?
N1 C7 N2 127.54(18) . . ?
N1 C7 C8 117.38(16) . . ?
N2 C7 C8 115.05(17) . . ?
C13 C8 C9 118.26(18) . . ?
C13 C8 C7 121.67(17) . . ?
C9 C8 C7 120.06(18) . . ?
C10 C9 C8 120.62(19) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.70(19) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.13(19) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 120.38(19) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.91(18) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C15 C14 C19 121.76(19) . . ?
C15 C14 N3 120.17(19) . . ?
C19 C14 N3 118.07(18) . . ?
C14 C15 C16 119.0(2) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 118.8(2) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C18 C17 C16 122.7(2) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 118.8(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
O1 C19 C18 124.3(2) . . ?
O1 C19 C14 116.72(18) . . ?
C18 C19 C14 118.9(2) . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C39 O2 C40 118.93(19) . . ?
C27 N4 C26 116.27(16) . . ?
C27 N5 N6 115.11(16) . . ?
N5 N6 C21 123.53(16) . . ?
N5 N6 C34 115.59(16) . . ?
C21 N6 C34 120.55(17) . . ?
N6 C21 C22 122.84(17) . . ?
N6 C21 C26 116.09(17) . . ?
C22 C21 C26 121.07(18) . . ?
C23 C22 C21 119.46(18) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.45(19) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.93(19) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 121.31(18) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
N4 C26 C25 120.82(17) . . ?
N4 C26 C21 121.41(17) . . ?
C25 C26 C21 117.76(18) . . ?
N4 C27 N5 127.47(18) . . ?
N4 C27 C28 117.41(16) . . ?
N5 C27 C28 115.09(17) . . ?
C33 C28 C29 118.48(19) . . ?
C33 C28 C27 121.64(17) . . ?
C29 C28 C27 119.85(18) . . ?
C30 C29 C28 120.62(19) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.4(2) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 120.37(19) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C28 120.70(19) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C35 C34 C39 121.71(19) . . ?
C35 C34 N6 120.53(19) . . ?
C39 C34 N6 117.75(19) . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 117.9(2) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C38 C37 C36 122.9(2) . . ?
C38 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C37 C38 C39 119.6(2) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
O2 C39 C34 117.47(19) . . ?
O2 C39 C38 124.5(2) . . ?
C34 C39 C38 118.0(2) . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
O1 C19 1.351(3) . ?
O1 C20 1.439(3) . ?
N1 C7 1.333(3) . ?
N1 C6 1.379(3) . ?
N2 C7 1.335(2) . ?
N2 N3 1.374(2) . ?
N3 C1 1.381(2) . ?
N3 C14 1.434(2) . ?
C1 C2 1.400(3) . ?
C1 C6 1.412(3) . ?
C2 C3 1.376(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.494(3) . ?
C8 C13 1.393(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 C19 1.394(3) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O2 C39 1.347(3) . ?
O2 C40 1.443(3) . ?
N4 C27 1.334(2) . ?
N4 C26 1.378(3) . ?
N5 C27 1.334(2) . ?
N5 N6 1.369(2) . ?
N6 C21 1.385(3) . ?
N6 C34 1.429(2) . ?
C21 C22 1.399(3) . ?
C21 C26 1.404(3) . ?
C22 C23 1.377(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(3) . ?
C25 H25 0.9500 . ?
C27 C28 1.487(3) . ?
C28 C33 1.392(3) . ?
C28 C29 1.394(3) . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.375(3) . ?
C34 C39 1.395(3) . ?
C35 C36 1.390(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.351(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(3) . ?
C38 H38 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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
C7 N2 N3 C1 -3.1(3) . . . . ?
C7 N2 N3 C14 -173.38(17) . . . . ?
N2 N3 C1 C2 -178.45(17) . . . . ?
C14 N3 C1 C2 -8.5(3) . . . . ?
N2 N3 C1 C6 1.9(3) . . . . ?
C14 N3 C1 C6 171.76(17) . . . . ?
N3 C1 C2 C3 179.32(18) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C7 N1 C6 C5 177.19(17) . . . . ?
C7 N1 C6 C1 -2.1(3) . . . . ?
C4 C5 C6 N1 179.30(18) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
N3 C1 C6 N1 0.8(3) . . . . ?
C2 C1 C6 N1 -178.86(17) . . . . ?
N3 C1 C6 C5 -178.46(17) . . . . ?
C2 C1 C6 C5 1.8(3) . . . . ?
C6 N1 C7 N2 0.8(3) . . . . ?
C6 N1 C7 C8 -177.17(16) . . . . ?
N3 N2 C7 N1 1.7(3) . . . . ?
N3 N2 C7 C8 179.70(15) . . . . ?
N1 C7 C8 C13 172.76(17) . . . . ?
N2 C7 C8 C13 -5.5(3) . . . . ?
N1 C7 C8 C9 -6.1(3) . . . . ?
N2 C7 C8 C9 175.67(18) . . . . ?
C13 C8 C9 C10 -0.5(3) . . . . ?
C7 C8 C9 C10 178.40(18) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C11 C12 C13 C8 0.4(3) . . . . ?
C9 C8 C13 C12 0.3(3) . . . . ?
C7 C8 C13 C12 -178.58(18) . . . . ?
N2 N3 C14 C15 -89.5(2) . . . . ?
C1 N3 C14 C15 99.8(2) . . . . ?
N2 N3 C14 C19 91.1(2) . . . . ?
C1 N3 C14 C19 -79.6(2) . . . . ?
C19 C14 C15 C16 -0.8(3) . . . . ?
N3 C14 C15 C16 179.79(19) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C18 1.4(4) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C20 O1 C19 C18 3.3(3) . . . . ?
C20 O1 C19 C14 -177.37(19) . . . . ?
C17 C18 C19 O1 178.4(2) . . . . ?
C17 C18 C19 C14 -1.0(3) . . . . ?
C15 C14 C19 O1 -177.73(18) . . . . ?
N3 C14 C19 O1 1.7(3) . . . . ?
C15 C14 C19 C18 1.7(3) . . . . ?
N3 C14 C19 C18 -178.91(18) . . . . ?
C27 N5 N6 C21 -3.6(3) . . . . ?
C27 N5 N6 C34 -177.00(17) . . . . ?
N5 N6 C21 C22 -177.98(18) . . . . ?
C34 N6 C21 C22 -4.9(3) . . . . ?
N5 N6 C21 C26 2.8(3) . . . . ?
C34 N6 C21 C26 175.86(18) . . . . ?
N6 C21 C22 C23 -179.90(18) . . . . ?
C26 C21 C22 C23 -0.7(3) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C27 N4 C26 C25 176.58(17) . . . . ?
C27 N4 C26 C21 -2.7(3) . . . . ?
C24 C25 C26 N4 178.81(18) . . . . ?
C24 C25 C26 C21 -1.9(3) . . . . ?
N6 C21 C26 N4 0.6(3) . . . . ?
C22 C21 C26 N4 -178.73(17) . . . . ?
N6 C21 C26 C25 -178.76(17) . . . . ?
C22 C21 C26 C25 2.0(3) . . . . ?
C26 N4 C27 N5 1.9(3) . . . . ?
C26 N4 C27 C28 -175.99(16) . . . . ?
N6 N5 C27 N4 1.2(3) . . . . ?
N6 N5 C27 C28 179.08(16) . . . . ?
N4 C27 C28 C33 170.46(18) . . . . ?
N5 C27 C28 C33 -7.7(3) . . . . ?
N4 C27 C28 C29 -7.6(3) . . . . ?
N5 C27 C28 C29 174.23(18) . . . . ?
C33 C28 C29 C30 -0.2(3) . . . . ?
C27 C28 C29 C30 177.99(19) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C30 C31 C32 C33 -0.9(3) . . . . ?
C31 C32 C33 C28 1.0(3) . . . . ?
C29 C28 C33 C32 -0.4(3) . . . . ?
C27 C28 C33 C32 -178.55(19) . . . . ?
N5 N6 C34 C35 -86.4(2) . . . . ?
C21 N6 C34 C35 100.0(2) . . . . ?
N5 N6 C34 C39 94.6(2) . . . . ?
C21 N6 C34 C39 -79.0(2) . . . . ?
C39 C34 C35 C36 0.5(3) . . . . ?
N6 C34 C35 C36 -178.5(2) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C35 C36 C37 C38 -0.7(4) . . . . ?
C36 C37 C38 C39 1.5(4) . . . . ?
C40 O2 C39 C34 -175.98(19) . . . . ?
C40 O2 C39 C38 5.0(3) . . . . ?
C35 C34 C39 O2 -178.8(2) . . . . ?
N6 C34 C39 O2 0.1(3) . . . . ?
C35 C34 C39 C38 0.3(3) . . . . ?
N6 C34 C39 C38 179.27(18) . . . . ?
C37 C38 C39 O2 177.8(2) . . . . ?
C37 C38 C39 C34 -1.2(3) . . . . ?
