# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_DPO-TXO2
_database_code_depnum_ccdc_archive 'CCDC 1426131'
_audit_update_record             
;
2015-11-14 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_audit_creation_date             2015-06-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
2,7-Bis(phenoxazin-10-yl)-9,9-dimethylthioxanthene-S,S-dioxide
_chemical_formula_moiety         'C39 H28 N2 O4 S'
_chemical_formula_sum            'C39 H28 N2 O4 S'
_chemical_formula_weight         620.69
_chemical_melting_point          622(1)
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4809(4)
_cell_length_b                   12.3964(5)
_cell_length_c                   12.9136(5)
_cell_angle_alpha                83.4164(14)
_cell_angle_beta                 84.3822(14)
_cell_angle_gamma                75.5048(14)
_cell_volume                     1455.94(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1434 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.9683.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0180
0.00 1.00 0.00 0.0440
0.00 0.00 1.00 0.1150
0.00 0.00 -1.00 0.0880
1.00 0.00 0.00 0.1620
-1.00 0.00 0.00 0.1650
1.00 -1.00 2.00 0.1160
-2.00 1.00 2.00 0.1540
-1.00 -1.00 -1.00 0.1500
-2.00 -2.00 1.00 0.1410
-2.00 1.00 1.00 0.1460
-1.00 2.00 -2.00 0.1190

_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.088
_exptl_special_details           
; Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of narrow-frame ω-scans (scan 
width 0.5°, 10s exposure), every run at a different φ angle.
2 runs of φ-scans (scan width 1°, 1s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 3.50 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32348
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.225
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImuS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6693
_reflns_number_total             8489
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
'ShelXL 2014/7 multi-CPU version (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.027
_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)+(0.0540P)²+0.6210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          
; Methyl groups were refined as rigid bodies rotating around C---C 
bonds, with a common refined U for three H atoms. Other H atoms: riding 
model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Uiso(H14A)=Uiso(H14B)=Uiso(H14C)=FVAR(1)
 Uiso(H15A)=Uiso(H15B)=Uiso(H15C)=FVAR(2)
3.a Rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C18(H18), C19(H19),
 C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31),
  C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S1 S 0.36073(4) 0.77236(3) 0.01108(2) 0.01351(8) Uani 1 1 d . . . . .
O1 O 0.25087(11) 0.87064(8) -0.02061(8) 0.0207(2) Uani 1 1 d . . . . .
O2 O 0.46928(11) 0.72525(9) -0.06818(7) 0.0208(2) Uani 1 1 d . . . . .
O3 O -0.10265(12) 0.28543(9) 0.32335(9) 0.0262(2) Uani 1 1 d . . . . .
O4 O 0.81606(12) 0.89395(10) 0.52383(8) 0.0268(2) Uani 1 1 d . . . . .
N1 N 0.05148(14) 0.43716(10) 0.21894(10) 0.0224(3) Uani 1 1 d . . . . .
N2 N 0.65415(13) 0.88205(10) 0.35652(9) 0.0162(2) Uani 1 1 d . . . . .
C1 C 0.27588(14) 0.66859(11) 0.07286(10) 0.0131(2) Uani 1 1 d . . . . .
C2 C 0.14146(15) 0.66814(12) 0.03901(11) 0.0174(3) Uani 1 1 d . . . . .
H2 H 0.1005 0.7208 -0.0160 0.021 Uiso 1 1 calc R . . . .
C3 C 0.06776(16) 0.58994(12) 0.08634(11) 0.0195(3) Uani 1 1 d . . . . .
H3 H -0.0242 0.5882 0.0642 0.023 Uiso 1 1 calc R . . . .
C4 C 0.13001(16) 0.51473(12) 0.16613(11) 0.0179(3) Uani 1 1 d . . . . .
C5 C 0.26559(15) 0.51465(11) 0.19833(10) 0.0163(3) Uani 1 1 d . . . . .
H5 H 0.3068 0.4604 0.2521 0.020 Uiso 1 1 calc R . . . .
C6 C 0.34265(14) 0.59280(11) 0.15316(10) 0.0132(2) Uani 1 1 d . . . . .
C7 C 0.49181(14) 0.59395(11) 0.18934(10) 0.0137(2) Uani 1 1 d . . . . .
C8 C 0.50384(14) 0.71488(11) 0.19172(10) 0.0126(2) Uani 1 1 d . . . . .
C9 C 0.57323(14) 0.74560(11) 0.27015(10) 0.0147(3) Uani 1 1 d . . . . .
H9 H 0.6149 0.6901 0.3229 0.018 Uiso 1 1 calc R . . . .
C10 C 0.58310(15) 0.85536(11) 0.27314(10) 0.0154(3) Uani 1 1 d . . . . .
C11 C 0.52583(15) 0.93840(11) 0.19667(10) 0.0166(3) Uani 1 1 d . . . . .
H11 H 0.5341 1.0130 0.1984 0.020 Uiso 1 1 calc R . . . .
C12 C 0.45644(15) 0.91055(11) 0.11780(10) 0.0158(3) Uani 1 1 d . . . . .
H12 H 0.4149 0.9665 0.0654 0.019 Uiso 1 1 calc R . . . .
C13 C 0.44764(14) 0.80055(11) 0.11540(10) 0.0128(2) Uani 1 1 d . . . . .
C14 C 0.51556(17) 0.53013(12) 0.29743(11) 0.0206(3) Uani 1 1 d . . . . .
H14A H 0.6128 0.5296 0.3173 0.027(3) Uiso 1 1 d GR . . . .
H14B H 0.5079 0.4530 0.2953 0.027(3) Uiso 1 1 d GR . . . .
H14C H 0.4414 0.5669 0.3488 0.027(3) Uiso 1 1 d GR . . . .
C15 C 0.61372(16) 0.53259(12) 0.11296(12) 0.0202(3) Uani 1 1 d . . . . .
H15A H 0.6010 0.5694 0.0420 0.026(3) Uiso 1 1 d GR . . . .
H15B H 0.6083 0.4545 0.1143 0.026(3) Uiso 1 1 d GR . . . .
H15C H 0.7091 0.5349 0.1344 0.026(3) Uiso 1 1 d GR . . . .
C16 C 0.07559(15) 0.32964(11) 0.18683(10) 0.0155(3) Uani 1 1 d . . . . .
C17 C -0.00481(15) 0.25619(11) 0.23866(11) 0.0169(3) Uani 1 1 d . . . . .
C18 C 0.01000(16) 0.15163(12) 0.20670(12) 0.0215(3) Uani 1 1 d . . . . .
H18 H -0.0465 0.1034 0.2420 0.026 Uiso 1 1 calc R . . . .
C19 C 0.10766(18) 0.11667(12) 0.12276(13) 0.0257(3) Uani 1 1 d . . . . .
H19 H 0.1170 0.0450 0.0997 0.031 Uiso 1 1 calc R . . . .
C20 C 0.19140(16) 0.18695(12) 0.07291(12) 0.0226(3) Uani 1 1 d . . . . .
H20 H 0.2597 0.1627 0.0164 0.027 Uiso 1 1 calc R . . . .
C21 C 0.17595(15) 0.29258(12) 0.10515(11) 0.0181(3) Uani 1 1 d . . . . .
H21 H 0.2346 0.3399 0.0710 0.022 Uiso 1 1 calc R . . . .
C22 C -0.03797(15) 0.46477(11) 0.30966(10) 0.0157(3) Uani 1 1 d . . . . .
C23 C -0.11027(15) 0.38636(11) 0.36210(11) 0.0161(3) Uani 1 1 d . . . . .
C24 C -0.19651(16) 0.40856(12) 0.45302(11) 0.0199(3) Uani 1 1 d . . . . .
H24 H -0.2431 0.3539 0.4885 0.024 Uiso 1 1 calc R . . . .
C25 C -0.21516(16) 0.51134(13) 0.49267(11) 0.0217(3) Uani 1 1 d . . . . .
H25 H -0.2752 0.5274 0.5550 0.026 Uiso 1 1 calc R . . . .
C26 C -0.14625(16) 0.58991(12) 0.44121(11) 0.0203(3) Uani 1 1 d . . . . .
H26 H -0.1594 0.6602 0.4682 0.024 Uiso 1 1 calc R . . . .
C27 C -0.05770(15) 0.56696(11) 0.35021(11) 0.0179(3) Uani 1 1 d . . . . .
H27 H -0.0104 0.6215 0.3155 0.021 Uiso 1 1 calc R . . . .
C28 C 0.80485(15) 0.87872(11) 0.33957(11) 0.0155(3) Uani 1 1 d . . . . .
C29 C 0.88332(16) 0.88386(12) 0.42438(11) 0.0186(3) Uani 1 1 d . . . . .
C30 C 1.03046(17) 0.88001(13) 0.41221(13) 0.0245(3) Uani 1 1 d . . . . .
H30 H 1.0815 0.8838 0.4709 0.029 Uiso 1 1 calc R . . . .
C31 C 1.10417(17) 0.87050(13) 0.31392(13) 0.0266(3) Uani 1 1 d . . . . .
H31 H 1.2056 0.8677 0.3050 0.032 Uiso 1 1 calc R . . . .
C32 C 1.02831(17) 0.86515(12) 0.22954(12) 0.0233(3) Uani 1 1 d . . . . .
H32 H 1.0782 0.8587 0.1622 0.028 Uiso 1 1 calc R . . . .
C33 C 0.88031(16) 0.86907(12) 0.24163(11) 0.0196(3) Uani 1 1 d . . . . .
H33 H 0.8299 0.8651 0.1826 0.023 Uiso 1 1 calc R . . . .
C34 C 0.59914(15) 0.86099(11) 0.46080(10) 0.0159(3) Uani 1 1 d . . . . .
C35 C 0.68401(15) 0.86365(12) 0.54224(11) 0.0179(3) Uani 1 1 d . . . . .
C36 C 0.63885(18) 0.83885(13) 0.64509(11) 0.0233(3) Uani 1 1 d . . . . .
H36 H 0.6999 0.8388 0.6992 0.028 Uiso 1 1 calc R . . . .
C37 C 0.50395(19) 0.81392(13) 0.66929(12) 0.0268(3) Uani 1 1 d . . . . .
H37 H 0.4730 0.7952 0.7398 0.032 Uiso 1 1 calc R . . . .
C38 C 0.41528(19) 0.81660(14) 0.59017(12) 0.0277(3) Uani 1 1 d . . . . .
H38 H 0.3212 0.8025 0.6067 0.033 Uiso 1 1 calc R . . . .
C39 C 0.46214(17) 0.83970(13) 0.48631(11) 0.0227(3) Uani 1 1 d . . . . .
H39 H 0.4001 0.8409 0.4325 0.027 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
S1 O1 1.4390(11) . ?
S1 O2 1.4414(10) . ?
S1 C1 1.7594(13) . ?
S1 C13 1.7566(13) . ?
O3 C17 1.3827(17) . ?
O3 C23 1.3828(16) . ?
O4 C29 1.3814(17) . ?
O4 C35 1.3862(17) . ?
N1 C4 1.4327(17) . ?
N1 C16 1.3987(17) . ?
N1 C22 1.4004(17) . ?
N2 C10 1.4345(16) . ?
N2 C28 1.4150(17) . ?
N2 C34 1.4155(17) . ?
C1 C2 1.3886(18) . ?
C1 C6 1.4022(18) . ?
C2 C3 1.3860(19) . ?
C3 C4 1.379(2) . ?
C4 C5 1.389(2) . ?
C5 C6 1.3979(17) . ?
C6 C7 1.5360(18) . ?
C7 C8 1.5357(17) . ?
C7 C14 1.5310(18) . ?
C7 C15 1.5478(19) . ?
C8 C9 1.3956(18) . ?
C8 C13 1.4010(18) . ?
C9 C10 1.3921(18) . ?
C10 C11 1.3862(19) . ?
C11 C12 1.3837(18) . ?
C12 C13 1.3909(18) . ?
C16 C17 1.4021(18) . ?
C16 C21 1.3873(19) . ?
C17 C18 1.3749(19) . ?
C18 C19 1.389(2) . ?
C19 C20 1.386(2) . ?
C20 C21 1.388(2) . ?
C22 C23 1.4017(18) . ?
C22 C27 1.3886(19) . ?
C23 C24 1.3771(19) . ?
C24 C25 1.391(2) . ?
C25 C26 1.379(2) . ?
C26 C27 1.389(2) . ?
C28 C29 1.3987(19) . ?
C28 C33 1.3931(19) . ?
C29 C30 1.378(2) . ?
C30 C31 1.390(2) . ?
C31 C32 1.379(2) . ?
C32 C33 1.386(2) . ?
C34 C35 1.3934(19) . ?
C34 C39 1.390(2) . ?
C35 C36 1.379(2) . ?
C36 C37 1.388(2) . ?
C37 C38 1.378(2) . ?
C38 C39 1.392(2) . ?

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 S1 O2 117.29(6) . . ?
O1 S1 C1 109.45(6) . . ?
O1 S1 C13 108.98(6) . . ?
O2 S1 C1 109.55(6) . . ?
O2 S1 C13 109.46(6) . . ?
C13 S1 C1 100.85(6) . . ?
C17 O3 C23 117.92(10) . . ?
C29 O4 C35 116.46(11) . . ?
C16 N1 C4 120.23(11) . . ?
C16 N1 C22 119.61(11) . . ?
C22 N1 C4 119.81(11) . . ?
C28 N2 C10 117.82(11) . . ?
C28 N2 C34 117.26(11) . . ?
C34 N2 C10 118.79(11) . . ?
C2 C1 S1 116.60(10) . . ?
C2 C1 C6 123.20(12) . . ?
C6 C1 S1 120.20(10) . . ?
C3 C2 C1 119.26(13) . . ?
C4 C3 C2 118.97(13) . . ?
C3 C4 N1 119.37(13) . . ?
C3 C4 C5 121.36(12) . . ?
C5 C4 N1 119.24(13) . . ?
C4 C5 C6 121.34(13) . . ?
C1 C6 C7 122.59(11) . . ?
C5 C6 C1 115.85(12) . . ?
C5 C6 C7 121.56(12) . . ?
C6 C7 C15 108.94(10) . . ?
C8 C7 C6 110.29(10) . . ?
C8 C7 C15 109.84(11) . . ?
C14 C7 C6 111.02(11) . . ?
C14 C7 C8 109.94(11) . . ?
C14 C7 C15 106.74(11) . . ?
C9 C8 C7 121.62(11) . . ?
C9 C8 C13 115.97(12) . . ?
C13 C8 C7 122.41(11) . . ?
C10 C9 C8 121.78(12) . . ?
C9 C10 N2 119.18(12) . . ?
C11 C10 N2 119.94(12) . . ?
C11 C10 C9 120.87(12) . . ?
C12 C11 C10 118.72(12) . . ?
C11 C12 C13 119.91(12) . . ?
C8 C13 S1 120.49(10) . . ?
C12 C13 S1 116.79(10) . . ?
C12 C13 C8 122.73(12) . . ?
N1 C16 C17 119.01(12) . . ?
C21 C16 N1 122.56(12) . . ?
C21 C16 C17 118.44(13) . . ?
O3 C17 C16 121.84(12) . . ?
C18 C17 O3 117.06(12) . . ?
C18 C17 C16 121.10(13) . . ?
C17 C18 C19 119.92(13) . . ?
C20 C19 C18 119.63(14) . . ?
C19 C20 C21 120.32(14) . . ?
C16 C21 C20 120.52(13) . . ?
N1 C22 C23 118.97(12) . . ?
C27 C22 N1 122.56(12) . . ?
C27 C22 C23 118.47(12) . . ?
O3 C23 C22 121.82(12) . . ?
C24 C23 O3 117.05(12) . . ?
C24 C23 C22 121.10(13) . . ?
C23 C24 C25 119.72(13) . . ?
C26 C25 C24 119.84(13) . . ?
C25 C26 C27 120.45(13) . . ?
C22 C27 C26 120.40(13) . . ?
C29 C28 N2 119.22(12) . . ?
C33 C28 N2 122.89(12) . . ?
C33 C28 C29 117.88(13) . . ?
O4 C29 C28 121.29(12) . . ?
C30 C29 O4 117.21(13) . . ?
C30 C29 C28 121.50(13) . . ?
C29 C30 C31 119.92(14) . . ?
C32 C31 C30 119.25(14) . . ?
C31 C32 C33 120.91(14) . . ?
C32 C33 C28 120.54(14) . . ?
C35 C34 N2 119.03(12) . . ?
C39 C34 N2 122.95(12) . . ?
C39 C34 C35 118.00(13) . . ?
O4 C35 C34 121.54(12) . . ?
C36 C35 O4 116.91(13) . . ?
C36 C35 C34 121.54(13) . . ?
C35 C36 C37 119.80(14) . . ?
C38 C37 C36 119.43(14) . . ?
C37 C38 C39 120.63(15) . . ?
C34 C39 C38 120.45(14) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 2-methyl-THF, CH2Cl2'
