# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1432611'
_audit_update_record             
;
2015-10-22 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H16 N2 O3'
_chemical_formula_weight         344.36

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_H-M   P2(1)/n

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

_cell_length_a                   8.2837(17)
_cell_length_b                   15.617(6)
_cell_length_c                   25.025(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.261(16)
_cell_angle_gamma                90.00
_cell_volume                     3236.7(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4918
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9811
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            34463
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         30.70
_reflns_number_total             9670
_reflns_number_gt                7556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+(0.0783P)²+0.1779P] 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         9670
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.08133(9) 0.49145(6) 0.20035(3) 0.0284(2) Uani 1 1 d . . .
O2 O 0.91647(10) 0.58818(6) 0.03721(3) 0.02489(18) Uani 1 1 d . . .
O3 O 0.53205(9) 0.49196(6) 0.14822(4) 0.0313(2) Uani 1 1 d . . .
O4 O 0.24783(9) 0.78232(6) 0.04844(3) 0.02659(19) Uani 1 1 d . . .
O5 O 0.09027(10) 0.64131(6) -0.10137(3) 0.02448(18) Uani 1 1 d . . .
O6 O -0.30063(9) 0.76342(6) -0.00351(3) 0.02317(17) Uani 1 1 d . . .
N1 N 0.99874(10) 0.54231(6) 0.11941(3) 0.01638(17) Uani 1 1 d . . .
N2 N 0.72324(10) 0.54545(6) 0.09426(3) 0.01887(18) Uani 1 1 d . . .
N3 N 0.16938(10) 0.71920(6) -0.02931(3) 0.01652(17) Uani 1 1 d . . .
N4 N -0.10538(10) 0.70929(6) -0.05545(3) 0.01579(17) Uani 1 1 d . . .
C1 C 0.93208(11) 0.35492(7) 0.27704(4) 0.01623(19) Uani 1 1 d . . .
C2 C 0.95684(12) 0.30604(7) 0.22933(4) 0.0197(2) Uani 1 1 d . . .
H2 H 0.9148 0.3266 0.1961 0.024 Uiso 1 1 calc R . .
C3 C 1.03968(13) 0.23063(8) 0.23097(5) 0.0234(2) Uani 1 1 d . . .
H3 H 1.0559 0.1998 0.1988 0.028 Uiso 1 1 calc R . .
C4 C 1.10222(14) 0.19744(8) 0.28014(5) 0.0263(2) Uani 1 1 d . . .
H4 H 1.1584 0.1444 0.2808 0.032 Uiso 1 1 calc R . .
C5 C 1.08132(13) 0.24201(8) 0.32639(5) 0.0238(2) Uani 1 1 d . . .
H5 H 1.1238 0.2196 0.3591 0.029 Uiso 1 1 calc R . .
C6 C 0.99668(12) 0.32167(7) 0.32651(4) 0.0180(2) Uani 1 1 d . . .
C7 C 0.97604(12) 0.36669(7) 0.37418(4) 0.0193(2) Uani 1 1 d . . .
H7 H 1.0226 0.3449 0.4064 0.023 Uiso 1 1 calc R . .
C8 C 0.88864(12) 0.44280(7) 0.37529(4) 0.0179(2) Uani 1 1 d . . .
C9 C 0.86808(13) 0.48914(8) 0.42400(4) 0.0234(2) Uani 1 1 d . . .
H9 H 0.9165 0.4680 0.4562 0.028 Uiso 1 1 calc R . .
C10 C 0.78072(14) 0.56272(8) 0.42519(5) 0.0270(2) Uani 1 1 d . . .
H10 H 0.7689 0.5928 0.4579 0.032 Uiso 1 1 calc R . .
C11 C 0.70727(14) 0.59436(8) 0.37742(5) 0.0255(2) Uani 1 1 d . . .
H11 H 0.6454 0.6455 0.3784 0.031 Uiso 1 1 calc R . .
C12 C 0.72435(13) 0.55206(7) 0.32978(4) 0.0208(2) Uani 1 1 d . . .
H12 H 0.6738 0.5744 0.2983 0.025 Uiso 1 1 calc R . .
C13 C 0.81667(12) 0.47511(7) 0.32667(4) 0.01666(19) Uani 1 1 d . . .
C14 C 0.84159(12) 0.43150(7) 0.27780(4) 0.01585(19) Uani 1 1 d . . .
C15 C 0.75194(12) 0.46125(7) 0.22997(4) 0.01675(19) Uani 1 1 d . . .
H15 H 0.6380 0.4615 0.2337 0.020 Uiso 1 1 calc R . .
C16 C 0.80130(11) 0.48834(7) 0.18175(4) 0.01536(18) Uani 1 1 d . . .
C17 C 0.97103(12) 0.50533(7) 0.16930(4) 0.01680(19) Uani 1 1 d . . .
C18 C 0.88228(12) 0.55974(7) 0.08094(4) 0.01673(19) Uani 1 1 d . . .
C19 C 0.67358(12) 0.50753(7) 0.14144(4) 0.0185(2) Uani 1 1 d . . .
C20 C 1.16412(13) 0.56306(8) 0.10480(5) 0.0256(2) Uani 1 1 d . . .
H20A H 1.1857 0.5395 0.0694 0.038 Uiso 1 1 calc R . .
H20B H 1.2398 0.5383 0.1312 0.038 Uiso 1 1 calc R . .
H20C H 1.1777 0.6254 0.1041 0.038 Uiso 1 1 calc R . .
C21 C 0.60074(15) 0.56918(9) 0.05403(5) 0.0316(3) Uani 1 1 d . . .
H21A H 0.5963 0.6317 0.0508 0.047 Uiso 1 1 calc R . .
H21B H 0.4952 0.5476 0.0648 0.047 Uiso 1 1 calc R . .
H21C H 0.6285 0.5442 0.0195 0.047 Uiso 1 1 calc R . .
C22 C 0.09973(12) 0.92815(7) 0.11537(4) 0.01686(19) Uani 1 1 d . . .
C23 C 0.12015(13) 0.97131(7) 0.06556(4) 0.0205(2) Uani 1 1 d . . .
H23 H 0.0725 0.9480 0.0339 0.025 Uiso 1 1 calc R . .
C24 C 0.20684(14) 1.04533(8) 0.06271(5) 0.0247(2) Uani 1 1 d . . .
H24 H 0.2197 1.0726 0.0291 0.030 Uiso 1 1 calc R . .
C25 C 0.27808(14) 1.08200(8) 0.10951(5) 0.0261(2) Uani 1 1 d . . .
H25 H 0.3382 1.1336 0.1071 0.031 Uiso 1 1 calc R . .
C26 C 0.26052(13) 1.04345(8) 0.15797(5) 0.0231(2) Uani 1 1 d . . .
H26 H 0.3084 1.0687 0.1890 0.028 Uiso 1 1 calc R . .
C27 C 0.17114(12) 0.96571(7) 0.16265(4) 0.0181(2) Uani 1 1 d . . .
C28 C 0.15457(12) 0.92575(7) 0.21233(4) 0.0201(2) Uani 1 1 d . . .
H28 H 0.2043 0.9506 0.2432 0.024 Uiso 1 1 calc R . .
C29 C 0.06666(12) 0.85031(7) 0.21734(4) 0.0189(2) Uani 1 1 d . . .
C30 C 0.04923(14) 0.80991(8) 0.26836(4) 0.0261(2) Uani 1 1 d . . .
H30 H 0.1004 0.8342 0.2991 0.031 Uiso 1 1 calc R . .
C31 C -0.03952(16) 0.73735(9) 0.27318(5) 0.0306(3) Uani 1 1 d . . .
H31 H -0.0498 0.7110 0.3071 0.037 Uiso 1 1 calc R . .
C32 C -0.11661(16) 0.70110(8) 0.22753(5) 0.0297(3) Uani 1 1 d . . .
H32 H -0.1797 0.6507 0.2313 0.036 Uiso 1 1 calc R . .
C33 C -0.10203(14) 0.73729(7) 0.17802(5) 0.0236(2) Uani 1 1 d . . .
H33 H -0.1538 0.7112 0.1479 0.028 Uiso 1 1 calc R . .
C34 C -0.01013(12) 0.81358(7) 0.17100(4) 0.01736(19) Uani 1 1 d . . .
C35 C 0.00946(12) 0.85209(7) 0.12032(4) 0.01618(19) Uani 1 1 d . . .
C36 C -0.08190(12) 0.81582(7) 0.07465(4) 0.0179(2) Uani 1 1 d . . .
H36 H -0.1958 0.8173 0.0782 0.021 Uiso 1 1 calc R . .
C37 C -0.03208(11) 0.78069(7) 0.02847(4) 0.01542(19) Uani 1 1 d . . .
C38 C 0.13850(11) 0.76260(7) 0.01803(4) 0.01613(19) Uani 1 1 d . . .
C39 C 0.05306(12) 0.68654(7) -0.06399(4) 0.01614(19) Uani 1 1 d . . .
C40 C -0.15763(12) 0.75124(7) -0.01001(4) 0.01571(19) Uani 1 1 d . . .
C41 C 0.33637(13) 0.69777(9) -0.04143(5) 0.0264(2) Uani 1 1 d . . .
H41A H 0.3573 0.6378 -0.0322 0.040 Uiso 1 1 calc R . .
H41B H 0.4097 0.7347 -0.0206 0.040 Uiso 1 1 calc R . .
H41C H 0.3541 0.7064 -0.0796 0.040 Uiso 1 1 calc R . .
C42 C -0.22696(13) 0.67464(8) -0.09283(4) 0.0236(2) Uani 1 1 d . . .
H42A H -0.1764 0.6613 -0.1269 0.035 Uiso 1 1 calc R . .
H42B H -0.3126 0.7171 -0.0988 0.035 Uiso 1 1 calc R . .
H42C H -0.2733 0.6224 -0.0779 0.035 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 C17 1.2060(12) . ?
O2 C18 1.2200(13) . ?
O3 C19 1.2129(13) . ?
O4 C38 1.2100(12) . ?
O5 C39 1.2173(13) . ?
O6 C40 1.2142(12) . ?
N1 C18 1.3750(13) . ?
N1 C17 1.3992(13) . ?
N1 C20 1.4621(13) . ?
N2 C18 1.3842(13) . ?
N2 C19 1.3911(13) . ?
N2 C21 1.4614(14) . ?
N3 C39 1.3800(13) . ?
N3 C38 1.3935(13) . ?
N3 C41 1.4615(13) . ?
N4 C39 1.3808(13) . ?
N4 C40 1.3898(13) . ?
N4 C42 1.4632(13) . ?
C1 C14 1.4118(15) . ?
C1 C6 1.4351(14) . ?
C1 C2 1.4357(15) . ?
C2 C3 1.3632(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.4224(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3649(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.4281(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.3986(15) . ?
C7 C8 1.3924(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.4310(15) . ?
C8 C13 1.4349(14) . ?
C9 C10 1.3588(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.4183(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3729(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.4275(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.4189(14) . ?
C14 C15 1.4701(14) . ?
C15 C16 1.3504(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.4709(13) . ?
C16 C19 1.4766(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C35 1.4105(15) . ?
C22 C23 1.4304(15) . ?
C22 C27 1.4363(14) . ?
C23 C24 1.3636(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.4205(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.3647(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.4281(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.4007(15) . ?
C28 C29 1.3921(16) . ?
C28 H28 0.9500 . ?
C29 C34 1.4305(15) . ?
C29 C30 1.4343(15) . ?
C30 C31 1.3576(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.4147(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.3695(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.4268(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.4162(14) . ?
C35 C36 1.4702(14) . ?
C36 C37 1.3520(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.4700(13) . ?
C37 C40 1.4752(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
C18 N1 C17 125.46(8) . . ?
C18 N1 C20 115.33(9) . . ?
C17 N1 C20 119.19(8) . . ?
C18 N2 C19 125.02(8) . . ?
C18 N2 C21 116.31(9) . . ?
C19 N2 C21 118.61(9) . . ?
C39 N3 C38 125.14(8) . . ?
C39 N3 C41 115.84(9) . . ?
C38 N3 C41 118.69(8) . . ?
C39 N4 C40 124.20(8) . . ?
C39 N4 C42 116.69(9) . . ?
C40 N4 C42 118.37(8) . . ?
C14 C1 C6 118.87(9) . . ?
C14 C1 C2 123.18(9) . . ?
C6 C1 C2 117.89(10) . . ?
C3 C2 C1 121.02(10) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.96(11) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.81(11) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.16(10) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 120.59(10) . . ?
C7 C6 C1 120.25(10) . . ?
C5 C6 C1 119.16(10) . . ?
C8 C7 C6 121.30(9) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 121.36(10) . . ?
C7 C8 C13 119.33(10) . . ?
C9 C8 C13 119.32(10) . . ?
C10 C9 C8 121.31(11) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 119.67(11) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.92(11) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 121.20(10) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 122.65(9) . . ?
C14 C13 C8 119.77(10) . . ?
C12 C13 C8 117.57(9) . . ?
C1 C14 C13 120.38(9) . . ?
C1 C14 C15 121.04(9) . . ?
C13 C14 C15 118.01(9) . . ?
C16 C15 C14 131.99(9) . . ?
C16 C15 H15 114.0 . . ?
C14 C15 H15 114.0 . . ?
C15 C16 C17 123.75(9) . . ?
C15 C16 C19 116.59(9) . . ?
C17 C16 C19 119.50(9) . . ?
O1 C17 N1 120.82(9) . . ?
O1 C17 C16 123.04(9) . . ?
N1 C17 C16 116.10(8) . . ?
O2 C18 N1 121.79(9) . . ?
O2 C18 N2 121.05(9) . . ?
N1 C18 N2 117.14(9) . . ?
O3 C19 N2 120.60(9) . . ?
O3 C19 C16 122.95(10) . . ?
N2 C19 C16 116.45(9) . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C35 C22 C23 123.12(9) . . ?
C35 C22 C27 118.77(9) . . ?
C23 C22 C27 118.09(10) . . ?
C24 C23 C22 121.18(10) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 120.55(11) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.29(11) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.89(10) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.84(10) . . ?
C28 C27 C22 120.17(10) . . ?
C26 C27 C22 118.98(10) . . ?
C29 C28 C27 121.24(10) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C34 119.38(10) . . ?
C28 C29 C30 121.03(10) . . ?
C34 C29 C30 119.58(10) . . ?
C31 C30 C29 120.78(11) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.86(11) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 121.22(12) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 120.93(11) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 122.48(10) . . ?
C35 C34 C29 119.87(10) . . ?
C33 C34 C29 117.64(10) . . ?
C22 C35 C34 120.50(9) . . ?
C22 C35 C36 121.41(9) . . ?
C34 C35 C36 117.73(9) . . ?
C37 C36 C35 131.24(9) . . ?
C37 C36 H36 114.4 . . ?
C35 C36 H36 114.4 . . ?
C36 C37 C38 122.86(9) . . ?
C36 C37 C40 117.41(9) . . ?
C38 C37 C40 119.38(9) . . ?
O4 C38 N3 120.65(9) . . ?
O4 C38 C37 123.25(9) . . ?
N3 C38 C37 116.09(8) . . ?
O5 C39 N3 120.83(9) . . ?
O5 C39 N4 121.72(9) . . ?
N3 C39 N4 117.42(9) . . ?
O6 C40 N4 120.38(9) . . ?
O6 C40 C37 122.66(9) . . ?
N4 C40 C37 116.96(8) . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
C14 C1 C2 C3 -177.31(10) . . . . ?
C6 C1 C2 C3 -0.27(15) . . . . ?
C1 C2 C3 C4 0.89(17) . . . . ?
C2 C3 C4 C5 -0.91(18) . . . . ?
C3 C4 C5 C6 0.31(18) . . . . ?
C4 C5 C6 C7 179.97(11) . . . . ?
C4 C5 C6 C1 0.30(16) . . . . ?
C14 C1 C6 C7 -2.82(15) . . . . ?
C2 C1 C6 C7 -179.99(9) . . . . ?
C14 C1 C6 C5 176.86(9) . . . . ?
C2 C1 C6 C5 -0.32(14) . . . . ?
C5 C6 C7 C8 -177.56(10) . . . . ?
C1 C6 C7 C8 2.11(15) . . . . ?
C6 C7 C8 C9 -179.70(10) . . . . ?
C6 C7 C8 C13 0.78(15) . . . . ?
C7 C8 C9 C10 -178.99(10) . . . . ?
C13 C8 C9 C10 0.53(16) . . . . ?
C8 C9 C10 C11 0.39(17) . . . . ?
C9 C10 C11 C12 -0.59(18) . . . . ?
C10 C11 C12 C13 -0.14(17) . . . . ?
C11 C12 C13 C14 -177.67(10) . . . . ?
C11 C12 C13 C8 1.04(15) . . . . ?
C7 C8 C13 C14 -2.94(14) . . . . ?
C9 C8 C13 C14 177.53(9) . . . . ?
C7 C8 C13 C12 178.31(9) . . . . ?
C9 C8 C13 C12 -1.22(14) . . . . ?
C6 C1 C14 C13 0.65(14) . . . . ?
C2 C1 C14 C13 177.66(9) . . . . ?
C6 C1 C14 C15 -170.45(9) . . . . ?
C2 C1 C14 C15 6.56(15) . . . . ?
C12 C13 C14 C1 -179.11(9) . . . . ?
C8 C13 C14 C1 2.21(14) . . . . ?
C12 C13 C14 C15 -7.75(15) . . . . ?
C8 C13 C14 C15 173.57(9) . . . . ?
C1 C14 C15 C16 -65.62(16) . . . . ?
C13 C14 C15 C16 123.08(13) . . . . ?
C14 C15 C16 C17 -9.13(19) . . . . ?
C14 C15 C16 C19 175.56(11) . . . . ?
C18 N1 C17 O1 179.12(11) . . . . ?
C20 N1 C17 O1 0.87(16) . . . . ?
C18 N1 C17 C16 -3.30(15) . . . . ?
C20 N1 C17 C16 178.45(10) . . . . ?
C15 C16 C17 O1 4.60(18) . . . . ?
C19 C16 C17 O1 179.78(11) . . . . ?
C15 C16 C17 N1 -172.92(10) . . . . ?
C19 C16 C17 N1 2.26(15) . . . . ?
C17 N1 C18 O2 -176.25(10) . . . . ?
C20 N1 C18 O2 2.07(16) . . . . ?
C17 N1 C18 N2 5.15(16) . . . . ?
C20 N1 C18 N2 -176.53(10) . . . . ?
C19 N2 C18 O2 175.05(10) . . . . ?
C21 N2 C18 O2 -2.16(16) . . . . ?
C19 N2 C18 N1 -6.34(16) . . . . ?
C21 N2 C18 N1 176.45(10) . . . . ?
C18 N2 C19 O3 -174.76(11) . . . . ?
C21 N2 C19 O3 2.39(17) . . . . ?
C18 N2 C19 C16 5.50(16) . . . . ?
C21 N2 C19 C16 -177.35(10) . . . . ?
C15 C16 C19 O3 -7.51(17) . . . . ?
C17 C16 C19 O3 176.97(11) . . . . ?
C15 C16 C19 N2 172.23(10) . . . . ?
C17 C16 C19 N2 -3.29(15) . . . . ?
C35 C22 C23 C24 179.18(10) . . . . ?
C27 C22 C23 C24 0.96(15) . . . . ?
C22 C23 C24 C25 -0.61(17) . . . . ?
C23 C24 C25 C26 0.01(17) . . . . ?
C24 C25 C26 C27 0.21(17) . . . . ?
C25 C26 C27 C28 179.35(10) . . . . ?
C25 C26 C27 C22 0.16(16) . . . . ?
C35 C22 C27 C28 1.78(14) . . . . ?
C23 C22 C27 C28 -179.93(9) . . . . ?
C35 C22 C27 C26 -179.02(9) . . . . ?
C23 C22 C27 C26 -0.72(14) . . . . ?
C26 C27 C28 C29 179.51(10) . . . . ?
C22 C27 C28 C29 -1.30(15) . . . . ?
C27 C28 C29 C34 -0.91(15) . . . . ?
C27 C28 C29 C30 -179.62(10) . . . . ?
C28 C29 C30 C31 178.58(11) . . . . ?
C34 C29 C30 C31 -0.13(16) . . . . ?
C29 C30 C31 C32 -0.30(18) . . . . ?
C30 C31 C32 C33 0.81(19) . . . . ?
C31 C32 C33 C34 -0.85(18) . . . . ?
C32 C33 C34 C35 179.08(10) . . . . ?
C32 C33 C34 C29 0.40(16) . . . . ?
C28 C29 C34 C35 2.64(15) . . . . ?
C30 C29 C34 C35 -178.63(9) . . . . ?
C28 C29 C34 C33 -178.64(9) . . . . ?
C30 C29 C34 C33 0.09(15) . . . . ?
C23 C22 C35 C34 -178.25(9) . . . . ?
C27 C22 C35 C34 -0.04(14) . . . . ?
C23 C22 C35 C36 -5.27(15) . . . . ?
C27 C22 C35 C36 172.94(9) . . . . ?
C33 C34 C35 C22 179.19(9) . . . . ?
C29 C34 C35 C22 -2.15(15) . . . . ?
C33 C34 C35 C36 5.96(15) . . . . ?
C29 C34 C35 C36 -175.38(9) . . . . ?
C22 C35 C36 C37 67.15(16) . . . . ?
C34 C35 C36 C37 -119.68(13) . . . . ?
C35 C36 C37 C38 7.78(19) . . . . ?
C35 C36 C37 C40 -178.99(11) . . . . ?
C39 N3 C38 O4 173.30(11) . . . . ?
C41 N3 C38 O4 0.16(16) . . . . ?
C39 N3 C38 C37 -5.62(15) . . . . ?
C41 N3 C38 C37 -178.76(10) . . . . ?
C36 C37 C38 O4 -4.56(17) . . . . ?
C40 C37 C38 O4 -177.66(10) . . . . ?
C36 C37 C38 N3 174.32(10) . . . . ?
C40 C37 C38 N3 1.22(14) . . . . ?
C38 N3 C39 O5 -171.77(10) . . . . ?
C41 N3 C39 O5 1.54(15) . . . . ?
C38 N3 C39 N4 10.10(15) . . . . ?
C41 N3 C39 N4 -176.59(10) . . . . ?
C40 N4 C39 O5 171.35(10) . . . . ?
C42 N4 C39 O5 1.42(15) . . . . ?
C40 N4 C39 N3 -10.54(15) . . . . ?
C42 N4 C39 N3 179.53(9) . . . . ?
C39 N4 C40 O6 -174.43(10) . . . . ?
C42 N4 C40 O6 -4.66(15) . . . . ?
C39 N4 C40 C37 6.56(15) . . . . ?
C42 N4 C40 C37 176.34(9) . . . . ?
C36 C37 C40 O6 5.85(16) . . . . ?
C38 C37 C40 O6 179.32(10) . . . . ?
C36 C37 C40 N4 -175.18(9) . . . . ?
C38 C37 C40 N4 -1.70(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        30.70
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.051
