# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_comp11a_ten_75x
_database_code_depnum_ccdc_archive 'CCDC 1564701'
_audit_update_record             
;
2017-07-26 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"'2,6-Di-tretbutyl-4-[1-oxi-(4-(biphenyl-4-yl)-5,5-dimethyl-1H-imidazol -2(5H)-yliden]cyclohexa-2,5-dienone'"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H35 N2 O2'
_chemical_formula_sum            'C31 H35 N2 O2'
_chemical_formula_weight         467.61

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P2(1)/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5429(7)
_cell_length_b                   14.3317(8)
_cell_length_c                   16.9947(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.552(2)
_cell_angle_gamma                90.00
_cell_volume                     2649.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9785
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      30.77

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_process_details   SADABS-2008/1

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50398
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         31.19
_reflns_number_total             7602
_reflns_number_gt                5116
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1395P)²+1.7714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7602
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0954
_refine_ls_wR_factor_ref         0.3367
_refine_ls_wR_factor_gt          0.2911
_refine_ls_goodness_of_fit_ref   1.308
_refine_ls_restrained_S_all      1.308
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1361(2) 0.64184(17) 0.23805(14) 0.0602(7) Uani 1 1 d . . .
N1 N 0.1378(2) 0.70495(16) 0.18597(13) 0.0393(5) Uani 1 1 d . . .
C1 C 0.2264(2) 0.76885(18) 0.19091(14) 0.0335(5) Uani 1 1 d . . .
O2 O 0.67241(19) 0.81771(18) 0.43562(13) 0.0589(6) Uani 1 1 d . . .
N2 N 0.19193(19) 0.82298(16) 0.11855(12) 0.0367(5) Uani 1 1 d . . .
C2 C 0.0849(2) 0.79602(19) 0.06954(15) 0.0353(5) Uani 1 1 d . . .
C3 C 0.0332(2) 0.7159(2) 0.10520(16) 0.0400(6) Uani 1 1 d . . .
C4 C -0.0822(3) 0.7385(3) 0.1255(2) 0.0605(9) Uani 1 1 d . . .
H4A H -0.0947 0.6917 0.1623 0.091 Uiso 1 1 calc R . .
H4B H -0.1517 0.7396 0.0749 0.091 Uiso 1 1 calc R . .
H4C H -0.0732 0.7984 0.1521 0.091 Uiso 1 1 calc R . .
C5 C 0.0200(4) 0.6244(2) 0.0570(2) 0.0621(9) Uani 1 1 d . . .
H5A H 0.0915 0.6148 0.0411 0.093 Uiso 1 1 calc R . .
H5B H -0.0517 0.6271 0.0079 0.093 Uiso 1 1 calc R . .
H5C H 0.0120 0.5737 0.0918 0.093 Uiso 1 1 calc R . .
C6 C 0.3374(2) 0.78278(17) 0.25721(14) 0.0325(5) Uani 1 1 d . . .
C7 C 0.3669(2) 0.73520(17) 0.33471(14) 0.0336(5) Uani 1 1 d . . .
H7 H 0.3099 0.6936 0.3427 0.040 Uiso 1 1 calc R . .
C8 C 0.4751(2) 0.74814(17) 0.39753(14) 0.0334(5) Uani 1 1 d . . .
C9 C 0.5670(2) 0.81158(19) 0.38340(15) 0.0372(5) Uani 1 1 d . . .
C10 C 0.5315(2) 0.86770(18) 0.30605(14) 0.0347(5) Uani 1 1 d . . .
C11 C 0.4211(2) 0.85054(18) 0.24667(15) 0.0359(5) Uani 1 1 d . . .
H11 H 0.3993 0.8844 0.1972 0.043 Uiso 1 1 calc R . .
C12 C 0.0273(2) 0.84223(19) -0.01098(15) 0.0365(5) Uani 1 1 d . . .
C13 C 0.0881(3) 0.9164(2) -0.03265(17) 0.0461(7) Uani 1 1 d . . .
H13 H 0.1633 0.9361 0.0044 0.055 Uiso 1 1 calc R . .
C14 C 0.0385(3) 0.9612(2) -0.10822(18) 0.0495(7) Uani 1 1 d . . .
H14 H 0.0817 1.0103 -0.1212 0.059 Uiso 1 1 calc R . .
C15 C -0.0746(2) 0.9351(2) -0.16600(15) 0.0393(6) Uani 1 1 d . . .
C16 C -0.1350(3) 0.8625(3) -0.14329(19) 0.0587(9) Uani 1 1 d . . .
H16 H -0.2112 0.8438 -0.1799 0.070 Uiso 1 1 calc R . .
C17 C -0.0858(3) 0.8161(3) -0.06736(19) 0.0561(9) Uani 1 1 d . . .
H17 H -0.1292 0.7672 -0.0543 0.067 Uiso 1 1 calc R . .
C18 C -0.1261(3) 0.9846(2) -0.24732(16) 0.0410(6) Uani 1 1 d . . .
C19 C -0.0571(4) 1.0499(3) -0.2723(2) 0.0671(10) Uani 1 1 d . . .
H19 H 0.0232 1.0620 -0.2381 0.081 Uiso 1 1 calc R . .
C20 C -0.1050(4) 1.0978(3) -0.3472(2) 0.0750(11) Uani 1 1 d . . .
H20 H -0.0577 1.1427 -0.3618 0.090 Uiso 1 1 calc R . .
C21 C -0.2216(4) 1.0794(3) -0.39965(19) 0.0622(9) Uani 1 1 d . . .
H21 H -0.2535 1.1111 -0.4501 0.075 Uiso 1 1 calc R . .
C22 C -0.2895(4) 1.0148(3) -0.3774(2) 0.0740(11) Uani 1 1 d . . .
H22 H -0.3684 1.0015 -0.4132 0.089 Uiso 1 1 calc R . .
C23 C -0.2434(3) 0.9675(3) -0.3016(2) 0.0658(10) Uani 1 1 d . . .
H23 H -0.2924 0.9236 -0.2874 0.079 Uiso 1 1 calc R . .
C24 C 0.5046(3) 0.6990(2) 0.48197(15) 0.0421(6) Uani 1 1 d . . .
C25 C 0.6191(3) 0.9434(2) 0.29618(17) 0.0457(7) Uani 1 1 d . . .
C26 C 0.6103(3) 0.6301(2) 0.4940(2) 0.0581(8) Uani 1 1 d . . .
H26A H 0.6297 0.6007 0.5476 0.087 Uiso 1 1 calc R . .
H26B H 0.6812 0.6628 0.4909 0.087 Uiso 1 1 calc R . .
H26C H 0.5862 0.5835 0.4510 0.087 Uiso 1 1 calc R . .
C27 C 0.5397(4) 0.7711(3) 0.55296(19) 0.0611(9) Uani 1 1 d . . .
H27A H 0.5526 0.7400 0.6053 0.092 Uiso 1 1 calc R . .
H27B H 0.4745 0.8158 0.5436 0.092 Uiso 1 1 calc R . .
H27C H 0.6138 0.8026 0.5543 0.092 Uiso 1 1 calc R . .
C28 C 0.3926(3) 0.6447(3) 0.4862(2) 0.0623(10) Uani 1 1 d . . .
H28A H 0.3708 0.5976 0.4436 0.093 Uiso 1 1 calc R . .
H28B H 0.3247 0.6867 0.4777 0.093 Uiso 1 1 calc R . .
H28C H 0.4120 0.6157 0.5400 0.093 Uiso 1 1 calc R . .
C29 C 0.6458(4) 1.0132(3) 0.3684(2) 0.0715(11) Uani 1 1 d . . .
H29A H 0.6868 0.9818 0.4202 0.107 Uiso 1 1 calc R . .
H29B H 0.5699 1.0392 0.3699 0.107 Uiso 1 1 calc R . .
H29C H 0.6973 1.0623 0.3605 0.107 Uiso 1 1 calc R . .
C30 C 0.5623(4) 0.9980(3) 0.2150(2) 0.0715(12) Uani 1 1 d . . .
H30C H 0.6190 1.0449 0.2104 0.107 Uiso 1 1 calc R . .
H30B H 0.4876 1.0272 0.2153 0.107 Uiso 1 1 calc R . .
H30A H 0.5446 0.9561 0.1684 0.107 Uiso 1 1 calc R . .
C31 C 0.7386(4) 0.9005(3) 0.2930(3) 0.0779(12) Uani 1 1 d . . .
H31C H 0.7920 0.9492 0.2868 0.117 Uiso 1 1 calc R . .
H31B H 0.7206 0.8586 0.2464 0.117 Uiso 1 1 calc R . .
H31A H 0.7781 0.8669 0.3437 0.117 Uiso 1 1 calc R . .


_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
O1 N1 1.270(3) . ?
N1 C1 1.354(3) . ?
N1 C3 1.503(3) . ?
C1 N2 1.395(3) . ?
C1 C6 1.409(3) . ?
O2 C9 1.247(3) . ?
N2 C2 1.296(3) . ?
C2 C12 1.464(3) . ?
C2 C3 1.512(4) . ?
C3 C4 1.518(4) . ?
C3 C5 1.527(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.420(3) . ?
C6 C11 1.423(4) . ?
C7 C8 1.357(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.476(4) . ?
C8 C24 1.531(3) . ?
C9 C10 1.477(3) . ?
C10 C11 1.357(3) . ?
C10 C25 1.530(4) . ?
C11 H11 0.9300 . ?
C12 C17 1.388(4) . ?
C12 C13 1.389(4) . ?
C13 C14 1.378(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(4) . ?
C15 C18 1.489(4) . ?
C16 C17 1.392(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.382(4) . ?
C18 C19 1.385(5) . ?
C19 C20 1.388(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.368(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.346(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.394(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C26 1.529(5) . ?
C24 C28 1.531(4) . ?
C24 C27 1.536(4) . ?
C25 C31 1.527(5) . ?
C25 C30 1.529(4) . ?
C25 C29 1.533(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30C 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30A 0.9600 . ?
C31 H31C 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31A 0.9600 . ?

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 N1 C1 128.7(2) . . ?
O1 N1 C3 121.0(2) . . ?
C1 N1 C3 110.2(2) . . ?
N1 C1 N2 109.6(2) . . ?
N1 C1 C6 127.7(2) . . ?
N2 C1 C6 122.7(2) . . ?
C2 N2 C1 109.3(2) . . ?
N2 C2 C12 120.2(2) . . ?
N2 C2 C3 112.8(2) . . ?
C12 C2 C3 127.0(2) . . ?
N1 C3 C2 98.10(19) . . ?
N1 C3 C4 108.2(2) . . ?
C2 C3 C4 115.0(3) . . ?
N1 C3 C5 107.8(2) . . ?
C2 C3 C5 114.8(3) . . ?
C4 C3 C5 111.6(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 C7 123.0(2) . . ?
C1 C6 C11 118.1(2) . . ?
C7 C6 C11 118.9(2) . . ?
C8 C7 C6 122.4(2) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C7 C8 C9 118.6(2) . . ?
C7 C8 C24 122.1(2) . . ?
C9 C8 C24 119.3(2) . . ?
O2 C9 C8 120.7(2) . . ?
O2 C9 C10 120.6(2) . . ?
C8 C9 C10 118.7(2) . . ?
C11 C10 C9 118.4(2) . . ?
C11 C10 C25 122.5(2) . . ?
C9 C10 C25 119.1(2) . . ?
C10 C11 C6 122.6(2) . . ?
C10 C11 H11 118.7 . . ?
C6 C11 H11 118.7 . . ?
C17 C12 C13 117.7(2) . . ?
C17 C12 C2 123.4(2) . . ?
C13 C12 C2 118.8(2) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 122.0(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 116.5(2) . . ?
C16 C15 C18 122.5(2) . . ?
C14 C15 C18 120.9(3) . . ?
C15 C16 C17 122.2(3) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C12 C17 C16 120.6(3) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C23 C18 C19 116.9(3) . . ?
C23 C18 C15 122.2(3) . . ?
C19 C18 C15 121.0(3) . . ?
C18 C19 C20 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C22 121.1(4) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C26 C24 C8 109.9(2) . . ?
C26 C24 C28 108.3(3) . . ?
C8 C24 C28 110.6(2) . . ?
C26 C24 C27 109.9(3) . . ?
C8 C24 C27 110.1(2) . . ?
C28 C24 C27 108.0(3) . . ?
C31 C25 C30 107.0(3) . . ?
C31 C25 C10 110.9(3) . . ?
C30 C25 C10 111.2(2) . . ?
C31 C25 C29 110.4(3) . . ?
C30 C25 C29 107.4(3) . . ?
C10 C25 C29 109.8(2) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30C 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
C25 C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?
C25 C31 H31C 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31C C31 H31B 109.5 . . ?
C25 C31 H31A 109.5 . . ?
H31C C31 H31A 109.5 . . ?
H31B C31 H31A 109.5 . . ?

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 N1 C1 N2 178.2(3) . . . . ?
C3 N1 C1 N2 -0.9(3) . . . . ?
O1 N1 C1 C6 -2.4(5) . . . . ?
C3 N1 C1 C6 178.5(3) . . . . ?
N1 C1 N2 C2 0.9(3) . . . . ?
C6 C1 N2 C2 -178.6(2) . . . . ?
C1 N2 C2 C12 179.7(2) . . . . ?
C1 N2 C2 C3 -0.5(3) . . . . ?
O1 N1 C3 C2 -178.6(3) . . . . ?
C1 N1 C3 C2 0.6(3) . . . . ?
O1 N1 C3 C4 61.6(4) . . . . ?
C1 N1 C3 C4 -119.2(3) . . . . ?
O1 N1 C3 C5 -59.2(4) . . . . ?
C1 N1 C3 C5 120.0(3) . . . . ?
N2 C2 C3 N1 0.0(3) . . . . ?
C12 C2 C3 N1 179.7(2) . . . . ?
N2 C2 C3 C4 114.5(3) . . . . ?
C12 C2 C3 C4 -65.7(4) . . . . ?
N2 C2 C3 C5 -114.0(3) . . . . ?
C12 C2 C3 C5 65.8(4) . . . . ?
N1 C1 C6 C7 -6.6(4) . . . . ?
N2 C1 C6 C7 172.7(2) . . . . ?
N1 C1 C6 C11 176.0(3) . . . . ?
N2 C1 C6 C11 -4.6(4) . . . . ?
C1 C6 C7 C8 178.9(2) . . . . ?
C11 C6 C7 C8 -3.8(4) . . . . ?
C6 C7 C8 C9 -2.2(4) . . . . ?
C6 C7 C8 C24 178.0(2) . . . . ?
C7 C8 C9 O2 -172.1(3) . . . . ?
C24 C8 C9 O2 7.8(4) . . . . ?
C7 C8 C9 C10 7.9(4) . . . . ?
C24 C8 C9 C10 -172.2(2) . . . . ?
O2 C9 C10 C11 172.2(3) . . . . ?
C8 C9 C10 C11 -7.8(4) . . . . ?
O2 C9 C10 C25 -8.5(4) . . . . ?
C8 C9 C10 C25 171.5(2) . . . . ?
C9 C10 C11 C6 1.9(4) . . . . ?
C25 C10 C11 C6 -177.4(3) . . . . ?
C1 C6 C11 C10 -178.6(2) . . . . ?
C7 C6 C11 C10 3.9(4) . . . . ?
N2 C2 C12 C17 178.7(3) . . . . ?
C3 C2 C12 C17 -1.0(5) . . . . ?
N2 C2 C12 C13 -1.5(4) . . . . ?
C3 C2 C12 C13 178.8(3) . . . . ?
C17 C12 C13 C14 -1.2(5) . . . . ?
C2 C12 C13 C14 179.0(3) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C13 C14 C15 C18 -179.9(3) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C18 C15 C16 C17 179.6(3) . . . . ?
C13 C12 C17 C16 0.8(5) . . . . ?
C2 C12 C17 C16 -179.4(3) . . . . ?
C15 C16 C17 C12 0.2(6) . . . . ?
C16 C15 C18 C23 6.8(5) . . . . ?
C14 C15 C18 C23 -172.7(3) . . . . ?
C16 C15 C18 C19 -172.5(3) . . . . ?
C14 C15 C18 C19 8.0(4) . . . . ?
C23 C18 C19 C20 1.9(6) . . . . ?
C15 C18 C19 C20 -178.7(4) . . . . ?
C18 C19 C20 C21 -1.9(7) . . . . ?
C19 C20 C21 C22 0.5(7) . . . . ?
C20 C21 C22 C23 0.8(7) . . . . ?
C19 C18 C23 C22 -0.6(6) . . . . ?
C15 C18 C23 C22 -180.0(4) . . . . ?
C21 C22 C23 C18 -0.7(7) . . . . ?
C7 C8 C24 C26 113.6(3) . . . . ?
C9 C8 C24 C26 -66.2(3) . . . . ?
C7 C8 C24 C28 -5.8(4) . . . . ?
C9 C8 C24 C28 174.3(3) . . . . ?
C7 C8 C24 C27 -125.2(3) . . . . ?
C9 C8 C24 C27 55.0(3) . . . . ?
C11 C10 C25 C31 -115.8(3) . . . . ?
C9 C10 C25 C31 64.9(4) . . . . ?
C11 C10 C25 C30 3.2(4) . . . . ?
C9 C10 C25 C30 -176.1(3) . . . . ?
C11 C10 C25 C29 121.9(3) . . . . ?
C9 C10 C25 C29 -57.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.885
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.180
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent:  aprotone dipolar acetonitryl'
_exptl_crystal_preparation       'Magnetic properties'
