 
data_mo_ZZX752_1_0m 
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_formula_moiety          'C15 H14 N2 O2' 
_chemical_formula_sum             'C15 H14 N2 O2' 
_chemical_formula_weight          254.28 
  
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' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 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. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    9.696(3) 
_cell_length_b                    12.448(4) 
_cell_length_c                    12.746(4) 
_cell_angle_alpha                 84.369(7) 
_cell_angle_beta                  68.207(7) 
_cell_angle_gamma                 68.928(7) 
_cell_volume                      1331.8(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     9830 
_cell_measurement_theta_min       2.449 
_cell_measurement_theta_max       28.407 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_diffrn     1.268 
_exptl_crystal_F_000              536 
_exptl_crystal_size_max           0.960 
_exptl_crystal_size_mid           0.520 
_exptl_crystal_size_min           0.190 
_exptl_absorpt_coefficient_mu     0.086 
_shelx_estimated_absorpt_T_min    0.922 
_shelx_estimated_absorpt_T_max    0.984 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.8452 
_exptl_absorpt_correction_T_max   1.0000 
_exptl_absorpt_process_details 
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
; 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    'sealed X-ray tube' 
_diffrn_measurement_device        'κ-geometry diffractometer'
_diffrn_measurement_device_type   'Bruker D8 Venture dual source kappa CPAD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector                  CPAD
_diffrn_detector_area_resol_mean  7.41       
_diffrn_detector_dtime            0
_diffrn_detector_type             'Bruker Photon III C7'
_diffrn_reflns_number             28961 
_diffrn_reflns_av_unetI/netI      0.0425 
_diffrn_reflns_av_R_equivalents   0.0495 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.755 
_diffrn_reflns_theta_max          28.271 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.973 
_diffrn_measured_fraction_theta_full  0.992 
_diffrn_reflns_Laue_measured_fraction_max    0.973 
_diffrn_reflns_Laue_measured_fraction_full   0.992 
_diffrn_reflns_point_group_measured_fraction_max   0.973 
_diffrn_reflns_point_group_measured_fraction_full  0.992 
_reflns_number_total              6407 
_reflns_number_gt                 5484 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX5 v2023-9.2 (Bruker AXS, 2023)' 
_computing_cell_refinement        'Bruker APEX5 v2023-9.2 (Bruker AXS, 2023)' 
_computing_data_reduction         'Bruker SAINT v8.40B (Bruker AXS, 2023)' 
_computing_structure_solution     'Bruker APEX5 v2023-9.2 (Bruker AXS, 2023)' 
_computing_structure_refinement   'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'OLEX2 v1.5 (Dolomanov et al, 2009)' 
_computing_publication_material   'CIFTAB v2014/2 (Sheldrick, 2014)' 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0542P)²+0.4709P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    diffmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_number_reflns          6407 
_refine_ls_number_parameters      347 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0557 
_refine_ls_R_factor_gt            0.0472 
_refine_ls_wR_factor_ref          0.1181 
_refine_ls_wR_factor_gt           0.1115 
_refine_ls_goodness_of_fit_ref    1.079 
_refine_ls_restrained_S_all       1.079 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
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 0.79505(14) 0.80093(11) 0.09158(11) 0.0179(2) Uani 1 1 d . . . . . 
C2 C 0.77306(14) 0.92519(11) 0.11406(11) 0.0176(2) Uani 1 1 d . . . . . 
C3 C 0.92677(15) 0.93260(12) 0.12228(11) 0.0210(3) Uani 1 1 d . . . . . 
H3A H 1.025338 0.872253 0.075709 0.025 Uiso 1 1 calc R U . . . 
H3B H 0.935594 1.009857 0.107000 0.025 Uiso 1 1 calc R U . . . 
C4 C 0.87130(14) 0.90725(11) 0.25003(11) 0.0190(3) Uani 1 1 d . . . . . 
H4A H 0.942694 0.834761 0.268614 0.023 Uiso 1 1 calc R U . . . 
H4B H 0.849674 0.972219 0.299786 0.023 Uiso 1 1 calc R U . . . 
C5 C 0.71922(14) 0.89651(10) 0.24504(10) 0.0153(2) Uani 1 1 d . . . . . 
C6 C 0.67347(17) 1.02039(12) 0.06173(12) 0.0255(3) Uani 1 1 d . . . . . 
H6A H 0.725630 1.013693 -0.020767 0.038 Uiso 1 1 calc R U . . . 
H6B H 0.661388 1.095267 0.089240 0.038 Uiso 1 1 calc R U . . . 
H6C H 0.568792 1.013986 0.082777 0.038 Uiso 1 1 calc R U . . . 
C7 C 0.55658(14) 0.96102(10) 0.32566(10) 0.0149(2) Uani 1 1 d . . . . . 
C8 C 0.51652(15) 1.07687(10) 0.35413(11) 0.0186(3) Uani 1 1 d . . . . . 
H8 H 0.596449 1.110560 0.330192 0.022 Uiso 1 1 calc R U . . . 
C9 C 0.36140(15) 1.14321(10) 0.41694(11) 0.0191(3) Uani 1 1 d . . . . . 
H9 H 0.335313 1.221671 0.436382 0.023 Uiso 1 1 calc R U . . . 
C10 C 0.24378(14) 1.09348(10) 0.45137(11) 0.0169(2) Uani 1 1 d . . . . . 
C11 C 0.28343(14) 0.97668(11) 0.42749(11) 0.0194(3) Uani 1 1 d . . . . . 
H11 H 0.204032 0.942467 0.453200 0.023 Uiso 1 1 calc R U . . . 
C12 C 0.43921(14) 0.91095(10) 0.36610(11) 0.0181(3) Uani 1 1 d . . . . . 
H12 H 0.466579 0.831155 0.351333 0.022 Uiso 1 1 calc R U . . . 
C13 C 0.07906(15) 1.16258(11) 0.50828(11) 0.0193(3) Uani 1 1 d . . . . . 
C14 C 0.77652(14) 0.67696(10) 0.26690(11) 0.0175(2) Uani 1 1 d . . . . . 
C15 C 0.83322(15) 0.56662(11) 0.19969(12) 0.0232(3) Uani 1 1 d . . . . . 
H15A H 0.767629 0.574840 0.154498 0.035 Uiso 1 1 calc R U . . . 
H15B H 0.825026 0.503572 0.251358 0.035 Uiso 1 1 calc R U . . . 
H15C H 0.943962 0.549519 0.149419 0.035 Uiso 1 1 calc R U . . . 
N1 N 0.74809(12) 0.77831(8) 0.20783(9) 0.0160(2) Uani 1 1 d . . . . . 
N2 N -0.05338(13) 1.21478(10) 0.55270(10) 0.0258(3) Uani 1 1 d . . . . . 
O1 O 0.83847(11) 0.73990(8) 0.00926(8) 0.0250(2) Uani 1 1 d . . . . . 
O2 O 0.75768(11) 0.68315(8) 0.36620(8) 0.0227(2) Uani 1 1 d . . . . . 
C101 C 0.26111(14) 0.55279(11) 0.17708(11) 0.0189(3) Uani 1 1 d . . . . . 
C102 C 0.25970(14) 0.44114(11) 0.23838(11) 0.0180(3) Uani 1 1 d . . . . . 
C103 C 0.11945(15) 0.46822(12) 0.35548(12) 0.0221(3) Uani 1 1 d . . . . . 
H10C H 0.027512 0.537463 0.356278 0.027 Uiso 1 1 calc R U . . . 
H10D H 0.085306 0.401728 0.385076 0.027 Uiso 1 1 calc R U . . . 
C104 C 0.22365(14) 0.48981(11) 0.41299(11) 0.0181(3) Uani 1 1 d . . . . . 
H10A H 0.183610 0.569523 0.444278 0.022 Uiso 1 1 calc R U . . . 
H10B H 0.244914 0.433067 0.470266 0.022 Uiso 1 1 calc R U . . . 
C105 C 0.36400(13) 0.46666(10) 0.29820(10) 0.0147(2) Uani 1 1 d . . . . . 
C106 C 0.30229(17) 0.33416(12) 0.16969(13) 0.0263(3) Uani 1 1 d . . . . . 
H10E H 0.217992 0.342761 0.141249 0.040 Uiso 1 1 calc R U . . . 
H10F H 0.314351 0.267250 0.217392 0.040 Uiso 1 1 calc R U . . . 
H10G H 0.402198 0.322959 0.105799 0.040 Uiso 1 1 calc R U . . . 
C107 C 0.52959(13) 0.39083(10) 0.28752(10) 0.0147(2) Uani 1 1 d . . . . . 
C108 C 0.56910(14) 0.35439(10) 0.38307(11) 0.0173(2) Uani 1 1 d . . . . . 
H108 H 0.491052 0.379552 0.456186 0.021 Uiso 1 1 calc R U . . . 
C109 C 0.72206(15) 0.28137(11) 0.37235(11) 0.0189(3) Uani 1 1 d . . . . . 
H109 H 0.748347 0.257091 0.437683 0.023 Uiso 1 1 calc R U . . . 
C110 C 0.83648(14) 0.24424(10) 0.26419(11) 0.0188(3) Uani 1 1 d . . . . . 
C111 C 0.79929(14) 0.28270(11) 0.16792(11) 0.0199(3) Uani 1 1 d . . . . . 
H111 H 0.877941 0.259065 0.094741 0.024 Uiso 1 1 calc R U . . . 
C112 C 0.64674(14) 0.35567(11) 0.17977(11) 0.0182(3) Uani 1 1 d . . . . . 
H112 H 0.621507 0.381995 0.114361 0.022 Uiso 1 1 calc R U . . . 
C113 C 0.99313(15) 0.16254(11) 0.25123(12) 0.0227(3) Uani 1 1 d . . . . . 
C114 C 0.39233(14) 0.66522(10) 0.24699(11) 0.0183(3) Uani 1 1 d . . . . . 
C115 C 0.35569(17) 0.76702(11) 0.17498(13) 0.0268(3) Uani 1 1 d . . . . . 
H11A H 0.454480 0.778196 0.126156 0.040 Uiso 1 1 calc R U . . . 
H11B H 0.285775 0.836222 0.223771 0.040 Uiso 1 1 calc R U . . . 
H11C H 0.302946 0.752953 0.128136 0.040 Uiso 1 1 calc R U . . . 
N101 N 0.35403(12) 0.57205(9) 0.23076(9) 0.0164(2) Uani 1 1 d . . . . . 
N102 N 1.11562(14) 0.09452(11) 0.23945(11) 0.0322(3) Uani 1 1 d . . . . . 
O101 O 0.20475(12) 0.60835(9) 0.11037(9) 0.0281(2) Uani 1 1 d . . . . . 
O102 O 0.45468(11) 0.65813(8) 0.31581(9) 0.0228(2) Uani 1 1 d . . . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
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 1.2056(16) . ? 
C1 N1 1.4112(17) . ? 
C1 C2 1.5247(18) . ? 
C2 C6 1.5106(18) . ? 
C2 C3 1.5676(18) . ? 
C2 C5 1.5990(18) . ? 
C3 C4 1.5528(19) . ? 
C3 H3A 0.9900 . ? 
C3 H3B 0.9900 . ? 
C4 C5 1.5523(17) . ? 
C4 H4A 0.9900 . ? 
C4 H4B 0.9900 . ? 
C5 N1 1.4867(15) . ? 
C5 C7 1.4952(16) . ? 
C6 H6A 0.9800 . ? 
C6 H6B 0.9800 . ? 
C6 H6C 0.9800 . ? 
C7 C8 1.3992(17) . ? 
C7 C12 1.4003(17) . ? 
C8 C9 1.3884(17) . ? 
C8 H8 0.9500 . ? 
C9 C10 1.3997(18) . ? 
C9 H9 0.9500 . ? 
C10 C11 1.3973(17) . ? 
C10 C13 1.4461(17) . ? 
C11 C12 1.3866(17) . ? 
C11 H11 0.9500 . ? 
C12 H12 0.9500 . ? 
C13 N2 1.1507(17) . ? 
C14 O2 1.2160(16) . ? 
C14 N1 1.3971(16) . ? 
C14 C15 1.5036(18) . ? 
C15 H15A 0.9800 . ? 
C15 H15B 0.9800 . ? 
C15 H15C 0.9800 . ? 
C101 O101 1.2073(16) . ? 
C101 N101 1.4080(16) . ? 
C101 C102 1.5280(18) . ? 
C102 C106 1.5084(18) . ? 
C102 C103 1.5661(18) . ? 
C102 C105 1.5987(17) . ? 
C103 C104 1.5537(18) . ? 
C103 H10C 0.9900 . ? 
C103 H10D 0.9900 . ? 
C104 C105 1.5485(17) . ? 
C104 H10A 0.9900 . ? 
C104 H10B 0.9900 . ? 
C105 N101 1.4895(16) . ? 
C105 C107 1.5036(16) . ? 
C106 H10E 0.9800 . ? 
C106 H10F 0.9800 . ? 
C106 H10G 0.9800 . ? 
C107 C108 1.3959(18) . ? 
C107 C112 1.4036(17) . ? 
C108 C109 1.3960(17) . ? 
C108 H108 0.9500 . ? 
C109 C110 1.4020(19) . ? 
C109 H109 0.9500 . ? 
C110 C111 1.398(2) . ? 
C110 C113 1.4507(17) . ? 
C111 C112 1.3895(17) . ? 
C111 H111 0.9500 . ? 
C112 H112 0.9500 . ? 
C113 N102 1.1488(18) . ? 
C114 O102 1.2178(16) . ? 
C114 N101 1.3927(16) . ? 
C114 C115 1.5048(18) . ? 
C115 H11A 0.9800 . ? 
C115 H11B 0.9800 . ? 
C115 H11C 0.9800 . ? 
  
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 131.31(12) . . ? 
O1 C1 C2 136.16(12) . . ? 
N1 C1 C2 92.51(9) . . ? 
C6 C2 C1 118.59(11) . . ? 
C6 C2 C3 120.37(11) . . ? 
C1 C2 C3 110.72(10) . . ? 
C6 C2 C5 124.92(11) . . ? 
C1 C2 C5 86.00(9) . . ? 
C3 C2 C5 88.40(9) . . ? 
C4 C3 C2 91.05(9) . . ? 
C4 C3 H3A 113.5 . . ? 
C2 C3 H3A 113.5 . . ? 
C4 C3 H3B 113.5 . . ? 
C2 C3 H3B 113.5 . . ? 
H3A C3 H3B 110.8 . . ? 
C5 C4 C3 90.63(9) . . ? 
C5 C4 H4A 113.5 . . ? 
C3 C4 H4A 113.5 . . ? 
C5 C4 H4B 113.5 . . ? 
C3 C4 H4B 113.5 . . ? 
H4A C4 H4B 110.8 . . ? 
N1 C5 C7 116.63(10) . . ? 
N1 C5 C4 111.59(9) . . ? 
C7 C5 C4 122.85(10) . . ? 
N1 C5 C2 86.84(9) . . ? 
C7 C5 C2 120.76(10) . . ? 
C4 C5 C2 89.90(9) . . ? 
C2 C6 H6A 109.5 . . ? 
C2 C6 H6B 109.5 . . ? 
H6A C6 H6B 109.5 . . ? 
C2 C6 H6C 109.5 . . ? 
H6A C6 H6C 109.5 . . ? 
H6B C6 H6C 109.5 . . ? 
C8 C7 C12 119.00(11) . . ? 
C8 C7 C5 119.40(11) . . ? 
C12 C7 C5 121.39(10) . . ? 
C9 C8 C7 120.81(11) . . ? 
C9 C8 H8 119.6 . . ? 
C7 C8 H8 119.6 . . ? 
C8 C9 C10 119.42(11) . . ? 
C8 C9 H9 120.3 . . ? 
C10 C9 H9 120.3 . . ? 
C11 C10 C9 120.28(11) . . ? 
C11 C10 C13 118.91(11) . . ? 
C9 C10 C13 120.78(11) . . ? 
C12 C11 C10 119.69(11) . . ? 
C12 C11 H11 120.2 . . ? 
C10 C11 H11 120.2 . . ? 
C11 C12 C7 120.65(11) . . ? 
C11 C12 H12 119.7 . . ? 
C7 C12 H12 119.7 . . ? 
N2 C13 C10 177.77(13) . . ? 
O2 C14 N1 118.99(11) . . ? 
O2 C14 C15 124.88(12) . . ? 
N1 C14 C15 116.11(11) . . ? 
C14 C15 H15A 109.5 . . ? 
C14 C15 H15B 109.5 . . ? 
H15A C15 H15B 109.5 . . ? 
C14 C15 H15C 109.5 . . ? 
H15A C15 H15C 109.5 . . ? 
H15B C15 H15C 109.5 . . ? 
C14 N1 C1 132.98(10) . . ? 
C14 N1 C5 128.16(10) . . ? 
C1 N1 C5 94.64(9) . . ? 
O101 C101 N101 131.57(12) . . ? 
O101 C101 C102 136.30(12) . . ? 
N101 C101 C102 92.11(10) . . ? 
C106 C102 C101 118.59(12) . . ? 
C106 C102 C103 119.67(11) . . ? 
C101 C102 C103 109.89(10) . . ? 
C106 C102 C105 126.92(10) . . ? 
C101 C102 C105 86.32(9) . . ? 
C103 C102 C105 88.07(9) . . ? 
C104 C103 C102 91.30(9) . . ? 
C104 C103 H10C 113.4 . . ? 
C102 C103 H10C 113.4 . . ? 
C104 C103 H10D 113.4 . . ? 
C102 C103 H10D 113.4 . . ? 
H10C C103 H10D 110.7 . . ? 
C105 C104 C103 90.33(10) . . ? 
C105 C104 H10A 113.6 . . ? 
C103 C104 H10A 113.6 . . ? 
C105 C104 H10B 113.6 . . ? 
C103 C104 H10B 113.6 . . ? 
H10A C104 H10B 110.9 . . ? 
N101 C105 C107 114.59(10) . . ? 
N101 C105 C104 111.74(9) . . ? 
C107 C105 C104 121.79(11) . . ? 
N101 C105 C102 86.41(9) . . ? 
C107 C105 C102 125.29(10) . . ? 
C104 C105 C102 90.27(9) . . ? 
C102 C106 H10E 109.5 . . ? 
C102 C106 H10F 109.5 . . ? 
H10E C106 H10F 109.5 . . ? 
C102 C106 H10G 109.5 . . ? 
H10E C106 H10G 109.5 . . ? 
H10F C106 H10G 109.5 . . ? 
C108 C107 C112 119.25(11) . . ? 
C108 C107 C105 121.14(11) . . ? 
C112 C107 C105 119.61(11) . . ? 
C107 C108 C109 120.72(12) . . ? 
C107 C108 H108 119.6 . . ? 
C109 C108 H108 119.6 . . ? 
C108 C109 C110 119.32(12) . . ? 
C108 C109 H109 120.3 . . ? 
C110 C109 H109 120.3 . . ? 
C111 C110 C109 120.38(11) . . ? 
C111 C110 C113 119.34(12) . . ? 
C109 C110 C113 120.24(12) . . ? 
C112 C111 C110 119.69(12) . . ? 
C112 C111 H111 120.2 . . ? 
C110 C111 H111 120.2 . . ? 
C111 C112 C107 120.59(12) . . ? 
C111 C112 H112 119.7 . . ? 
C107 C112 H112 119.7 . . ? 
N102 C113 C110 177.20(14) . . ? 
O102 C114 N101 118.50(11) . . ? 
O102 C114 C115 124.94(12) . . ? 
N101 C114 C115 116.55(12) . . ? 
C114 C115 H11A 109.5 . . ? 
C114 C115 H11B 109.5 . . ? 
H11A C115 H11B 109.5 . . ? 
C114 C115 H11C 109.5 . . ? 
H11A C115 H11C 109.5 . . ? 
H11B C115 H11C 109.5 . . ? 
C114 N101 C101 135.89(11) . . ? 
C114 N101 C105 126.90(10) . . ? 
C101 N101 C105 95.15(9) . . ? 
  
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 
O1 C1 C2 C6 53.2(2) . . . . ? 
N1 C1 C2 C6 -128.40(12) . . . . ? 
O1 C1 C2 C3 -92.10(17) . . . . ? 
N1 C1 C2 C3 86.35(11) . . . . ? 
O1 C1 C2 C5 -178.87(15) . . . . ? 
N1 C1 C2 C5 -0.42(8) . . . . ? 
C6 C2 C3 C4 129.21(12) . . . . ? 
C1 C2 C3 C4 -86.25(11) . . . . ? 
C5 C2 C3 C4 -1.13(9) . . . . ? 
C2 C3 C4 C5 1.16(9) . . . . ? 
C3 C4 C5 N1 85.42(11) . . . . ? 
C3 C4 C5 C7 -128.56(12) . . . . ? 
C3 C4 C5 C2 -1.14(9) . . . . ? 
C6 C2 C5 N1 122.83(12) . . . . ? 
C1 C2 C5 N1 0.40(8) . . . . ? 
C3 C2 C5 N1 -110.50(9) . . . . ? 
C6 C2 C5 C7 3.52(18) . . . . ? 
C1 C2 C5 C7 -118.91(11) . . . . ? 
C3 C2 C5 C7 130.19(11) . . . . ? 
C6 C2 C5 C4 -125.54(13) . . . . ? 
C1 C2 C5 C4 112.03(9) . . . . ? 
C3 C2 C5 C4 1.13(9) . . . . ? 
N1 C5 C7 C8 -172.97(11) . . . . ? 
C4 C5 C7 C8 42.57(17) . . . . ? 
C2 C5 C7 C8 -69.87(15) . . . . ? 
N1 C5 C7 C12 1.66(17) . . . . ? 
C4 C5 C7 C12 -142.80(12) . . . . ? 
C2 C5 C7 C12 104.76(14) . . . . ? 
C12 C7 C8 C9 -3.07(19) . . . . ? 
C5 C7 C8 C9 171.69(12) . . . . ? 
C7 C8 C9 C10 -0.45(19) . . . . ? 
C8 C9 C10 C11 3.10(19) . . . . ? 
C8 C9 C10 C13 -174.59(12) . . . . ? 
C9 C10 C11 C12 -2.18(19) . . . . ? 
C13 C10 C11 C12 175.55(12) . . . . ? 
C10 C11 C12 C7 -1.4(2) . . . . ? 
C8 C7 C12 C11 4.01(19) . . . . ? 
C5 C7 C12 C11 -170.65(12) . . . . ? 
O2 C14 N1 C1 160.89(12) . . . . ? 
C15 C14 N1 C1 -17.57(18) . . . . ? 
O2 C14 N1 C5 10.09(18) . . . . ? 
C15 C14 N1 C5 -168.36(11) . . . . ? 
O1 C1 N1 C14 21.7(2) . . . . ? 
C2 C1 N1 C14 -156.91(12) . . . . ? 
O1 C1 N1 C5 179.02(13) . . . . ? 
C2 C1 N1 C5 0.45(9) . . . . ? 
C7 C5 N1 C14 -78.37(15) . . . . ? 
C4 C5 N1 C14 69.94(15) . . . . ? 
C2 C5 N1 C14 158.58(11) . . . . ? 
C7 C5 N1 C1 122.61(11) . . . . ? 
C4 C5 N1 C1 -89.07(11) . . . . ? 
C2 C5 N1 C1 -0.43(9) . . . . ? 
O101 C101 C102 C106 51.3(2) . . . . ? 
N101 C101 C102 C106 -130.18(11) . . . . ? 
O101 C101 C102 C103 -91.51(18) . . . . ? 
N101 C101 C102 C103 87.01(11) . . . . ? 
O101 C101 C102 C105 -178.12(16) . . . . ? 
N101 C101 C102 C105 0.40(9) . . . . ? 
C106 C102 C103 C104 130.97(12) . . . . ? 
C101 C102 C103 C104 -86.69(11) . . . . ? 
C105 C102 C103 C104 -1.30(9) . . . . ? 
C102 C103 C104 C105 1.34(9) . . . . ? 
C103 C104 C105 N101 84.93(11) . . . . ? 
C103 C104 C105 C107 -134.36(11) . . . . ? 
C103 C104 C105 C102 -1.31(9) . . . . ? 
C106 C102 C105 N101 123.09(13) . . . . ? 
C101 C102 C105 N101 -0.38(8) . . . . ? 
C103 C102 C105 N101 -110.46(9) . . . . ? 
C106 C102 C105 C107 5.3(2) . . . . ? 
C101 C102 C105 C107 -118.18(12) . . . . ? 
C103 C102 C105 C107 131.74(12) . . . . ? 
C106 C102 C105 C104 -125.15(13) . . . . ? 
C101 C102 C105 C104 111.38(9) . . . . ? 
C103 C102 C105 C104 1.30(9) . . . . ? 
N101 C105 C107 C108 128.44(12) . . . . ? 
C104 C105 C107 C108 -11.26(17) . . . . ? 
C102 C105 C107 C108 -127.71(13) . . . . ? 
N101 C105 C107 C112 -51.71(14) . . . . ? 
C104 C105 C107 C112 168.59(11) . . . . ? 
C102 C105 C107 C112 52.15(16) . . . . ? 
C112 C107 C108 C109 -1.66(17) . . . . ? 
C105 C107 C108 C109 178.20(11) . . . . ? 
C107 C108 C109 C110 -0.23(18) . . . . ? 
C108 C109 C110 C111 1.96(18) . . . . ? 
C108 C109 C110 C113 -176.03(11) . . . . ? 
C109 C110 C111 C112 -1.76(18) . . . . ? 
C113 C110 C111 C112 176.25(11) . . . . ? 
C110 C111 C112 C107 -0.17(18) . . . . ? 
C108 C107 C112 C111 1.87(18) . . . . ? 
C105 C107 C112 C111 -177.99(11) . . . . ? 
O102 C114 N101 C101 166.89(13) . . . . ? 
C115 C114 N101 C101 -14.4(2) . . . . ? 
O102 C114 N101 C105 7.50(18) . . . . ? 
C115 C114 N101 C105 -173.77(11) . . . . ? 
O101 C101 N101 C114 14.6(2) . . . . ? 
C102 C101 N101 C114 -164.02(14) . . . . ? 
O101 C101 N101 C105 178.20(14) . . . . ? 
C102 C101 N101 C105 -0.43(9) . . . . ? 
C107 C105 N101 C114 -66.39(15) . . . . ? 
C104 C105 N101 C114 77.32(14) . . . . ? 
C102 C105 N101 C114 166.17(11) . . . . ? 
C107 C105 N101 C101 127.85(11) . . . . ? 
C104 C105 N101 C101 -88.44(11) . . . . ? 
C102 C105 N101 C101 0.41(9) . . . . ? 
  
_refine_diff_density_max    0.407 
_refine_diff_density_min   -0.346 
_refine_diff_density_rms    0.078 
  
  
  
