# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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. 
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#######################################################################

data_mo_vippn_4dpahbpic_p21c
_database_code_depnum_ccdc_archive 'CCDC 2059959'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2021-01-31 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H31 N3 O'
_chemical_formula_sum            'C45 H31 N3 O'
_chemical_formula_weight         629.73
_chemical_melting_point          ?
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   27.7570(17)
_cell_length_b                   5.7946(4)
_cell_length_c                   20.8891(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.659(4)
_cell_angle_gamma                90
_cell_volume                     3250.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1710 before and 0.0950 after correction.
The Ratio of minimum to maximum transmission is 0.8947.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.631
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58001
_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         25.368
_diffrn_reflns_theta_min         2.194
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4655
_reflns_number_total             5923
_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_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0784
_refine_ls_restrained_S_all      1.190
_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)+(0.0231P)²+13.3389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.1895
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C8(H8), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.80620(11) 0.2328(6) 0.10720(13) 0.0233(7) Uani 1 1 d . . . . .
H1 H 0.8226(19) 0.358(10) 0.115(2) 0.040(15) Uiso 1 1 d . . . . .
N1 N 0.84043(10) 0.5898(6) 0.28825(14) 0.0124(6) Uani 1 1 d . . . . .
N2 N 0.59321(12) -0.1524(6) 0.40754(15) 0.0202(8) Uani 1 1 d . . . . .
N3 N 0.84235(11) 0.5780(6) 0.18212(15) 0.0157(7) Uani 1 1 d . . . . .
C1 C 0.96674(14) 1.2274(7) 0.4096(2) 0.0211(9) Uani 1 1 d . . . . .
H1A H 0.986213 1.339664 0.437889 0.025 Uiso 1 1 calc R . . . .
C2 C 0.94390(13) 1.0488(7) 0.43652(19) 0.0183(9) Uani 1 1 d . . . . .
H2 H 0.948941 1.037501 0.483115 0.022 Uiso 1 1 calc R . . . .
C3 C 0.91445(13) 0.8909(7) 0.39609(18) 0.0157(8) Uani 1 1 d . . . . .
H3 H 0.899183 0.770470 0.414774 0.019 Uiso 1 1 calc R . . . .
C4 C 0.90654(12) 0.9059(7) 0.32644(18) 0.0138(8) Uani 1 1 d . . . . .
C5 C 0.87489(12) 0.7540(7) 0.28010(17) 0.0134(8) Uani 1 1 d . . . . .
C6 C 0.82169(13) 0.4888(7) 0.22746(17) 0.0131(8) Uani 1 1 d . . . . .
C7 C 0.78422(13) 0.3056(7) 0.21082(18) 0.0140(8) Uani 1 1 d . . . . .
C8 C 0.75149(13) 0.2495(7) 0.24980(17) 0.0146(8) Uani 1 1 d . . . . .
H8 H 0.753246 0.336780 0.288816 0.017 Uiso 1 1 calc R . . . .
C9 C 0.71667(13) 0.0729(7) 0.23426(18) 0.0147(8) Uani 1 1 d . . . . .
C10 C 0.68320(13) 0.0186(7) 0.27782(18) 0.0156(8) Uani 1 1 d . . . . .
C11 C 0.65890(14) -0.1947(7) 0.27447(19) 0.0189(9) Uani 1 1 d . . . . .
H11 H 0.662963 -0.304349 0.242431 0.023 Uiso 1 1 calc R . . . .
C12 C 0.62932(14) -0.2506(7) 0.31609(19) 0.0196(8) Uani 1 1 d . . . . .
H12 H 0.613623 -0.397333 0.312530 0.024 Uiso 1 1 calc R . . . .
C13 C 0.62223(14) -0.0931(7) 0.36349(19) 0.0183(8) Uani 1 1 d . . . . .
C14 C 0.60635(14) -0.0739(7) 0.47397(18) 0.0174(8) Uani 1 1 d . . . . .
C15 C 0.65594(15) -0.0579(8) 0.5091(2) 0.0267(10) Uani 1 1 d . . . . .
H15 H 0.681571 -0.104958 0.489239 0.032 Uiso 1 1 calc R . . . .
C16 C 0.66785(17) 0.0267(8) 0.5729(2) 0.0347(12) Uani 1 1 d . . . . .
H16 H 0.701830 0.039180 0.596550 0.042 Uiso 1 1 calc R . . . .
C17 C 0.63118(19) 0.0932(9) 0.6030(2) 0.0368(12) Uani 1 1 d . . . . .
H17 H 0.639720 0.152783 0.646827 0.044 Uiso 1 1 calc R . . . .
C18 C 0.95174(14) 1.2442(8) 0.1317(2) 0.0233(9) Uani 1 1 d . . . . .
H18 H 0.968299 1.359906 0.113060 0.028 Uiso 1 1 calc R . . . .
C19 C 0.95354(14) 1.2499(7) 0.19843(19) 0.0201(9) Uani 1 1 d . . . . .
H19 H 0.971476 1.369870 0.225182 0.024 Uiso 1 1 calc R . . . .
C20 C 0.92923(13) 1.0808(7) 0.22757(19) 0.0168(8) Uani 1 1 d . . . . .
C21 C 0.90279(13) 0.9075(7) 0.18546(18) 0.0157(8) Uani 1 1 d . . . . .
C22 C 0.90117(13) 0.9024(8) 0.11795(19) 0.0195(9) Uani 1 1 d . . . . .
H22 H 0.883209 0.784263 0.090433 0.023 Uiso 1 1 calc R . . . .
C23 C 0.92576(14) 1.0695(7) 0.09166(19) 0.0208(9) Uani 1 1 d . . . . .
H23 H 0.925003 1.065637 0.045954 0.025 Uiso 1 1 calc R . . . .
C24 C 0.87478(13) 0.7450(7) 0.21445(18) 0.0142(8) Uani 1 1 d . . . . .
C25 C 0.96096(14) 1.2398(7) 0.3426(2) 0.0209(9) Uani 1 1 d . . . . .
H25 H 0.976965 1.360703 0.325208 0.025 Uiso 1 1 calc R . . . .
C26 C 0.93188(13) 1.0779(7) 0.29855(19) 0.0160(8) Uani 1 1 d . . . . .
C27 C 0.64545(14) 0.1223(7) 0.3669(2) 0.0207(9) Uani 1 1 d . . . . .
H27 H 0.640589 0.233550 0.398105 0.025 Uiso 1 1 calc R . . . .
C28 C 0.67557(14) 0.1746(7) 0.32499(19) 0.0188(8) Uani 1 1 d . . . . .
H28 H 0.691421 0.321058 0.328591 0.023 Uiso 1 1 calc R . . . .
C29 C 0.54789(14) -0.2774(7) 0.38385(18) 0.0177(8) Uani 1 1 d . . . . .
C30 C 0.53761(16) -0.4668(8) 0.4191(2) 0.0282(10) Uani 1 1 d . . . . .
H30 H 0.561122 -0.515527 0.458220 0.034 Uiso 1 1 calc R . . . .
C31 C 0.49323(19) -0.5834(9) 0.3973(3) 0.0418(13) Uani 1 1 d . . . . .
H31 H 0.485948 -0.709836 0.422195 0.050 Uiso 1 1 calc R . . . .
C32 C 0.45926(17) -0.5191(10) 0.3397(2) 0.0387(13) Uani 1 1 d . . . . .
H32 H 0.428987 -0.602269 0.324891 0.046 Uiso 1 1 calc R . . . .
C33 C 0.46927(15) -0.3348(9) 0.3039(2) 0.0321(12) Uani 1 1 d . . . . .
H33 H 0.446193 -0.291488 0.263812 0.039 Uiso 1 1 calc R . . . .
C34 C 0.51366(15) -0.2105(8) 0.3266(2) 0.0261(10) Uani 1 1 d . . . . .
H34 H 0.520205 -0.080093 0.302580 0.031 Uiso 1 1 calc R . . . .
C35 C 0.58200(17) 0.0721(8) 0.5686(2) 0.0310(11) Uani 1 1 d . . . . .
H35 H 0.556465 0.114172 0.589280 0.037 Uiso 1 1 calc R . . . .
C36 C 0.56945(15) -0.0094(7) 0.5045(2) 0.0236(9) Uani 1 1 d . . . . .
H36 H 0.535408 -0.021427 0.481172 0.028 Uiso 1 1 calc R . . . .
C37 C 0.71505(14) -0.0529(7) 0.17669(19) 0.0207(9) Uani 1 1 d . . . . .
H37 H 0.692087 -0.176789 0.164940 0.025 Uiso 1 1 calc R . . . .
C38 C 0.74611(15) -0.0010(7) 0.13661(19) 0.0214(9) Uani 1 1 d . . . . .
H38 H 0.744579 -0.091060 0.098151 0.026 Uiso 1 1 calc R . . . .
C39 C 0.77968(13) 0.1816(7) 0.15168(18) 0.0170(8) Uani 1 1 d . . . . .
C40 C 0.82289(13) 0.5664(7) 0.34766(17) 0.0133(8) Uani 1 1 d . . . . .
C41 C 0.79311(13) 0.7401(7) 0.36232(19) 0.0178(8) Uani 1 1 d . . . . .
H41 H 0.784325 0.870067 0.334043 0.021 Uiso 1 1 calc R . . . .
C42 C 0.77639(15) 0.7197(8) 0.4194(2) 0.0251(10) Uani 1 1 d . . . . .
H42 H 0.755987 0.836749 0.430623 0.030 Uiso 1 1 calc R . . . .
C43 C 0.78951(16) 0.5280(8) 0.4602(2) 0.0271(10) Uani 1 1 d . . . . .
H43 H 0.778262 0.514723 0.499423 0.033 Uiso 1 1 calc R . . . .
C44 C 0.81892(15) 0.3568(8) 0.44377(19) 0.0227(9) Uani 1 1 d . . . . .
H44 H 0.827321 0.225193 0.471474 0.027 Uiso 1 1 calc R . . . .
C45 C 0.83620(14) 0.3747(7) 0.38766(18) 0.0171(8) Uani 1 1 d . . . . .
H45 H 0.856780 0.258017 0.376699 0.021 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 H1 0.85(6) . ?
O1 C39 1.356(4) . ?
N1 C5 1.390(5) . ?
N1 C6 1.375(5) . ?
N1 C40 1.450(4) . ?
N2 C13 1.410(5) . ?
N2 C14 1.418(5) . ?
N2 C29 1.427(5) . ?
N3 C6 1.330(5) . ?
N3 C24 1.377(5) . ?
C1 H1A 0.9500 . ?
C1 C2 1.403(6) . ?
C1 C25 1.370(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(5) . ?
C4 C5 1.433(5) . ?
C4 C26 1.426(5) . ?
C5 C24 1.372(5) . ?
C6 C7 1.465(5) . ?
C7 C8 1.403(5) . ?
C7 C39 1.407(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(5) . ?
C9 C10 1.489(5) . ?
C9 C37 1.397(5) . ?
C10 C11 1.401(6) . ?
C10 C28 1.393(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(6) . ?
C13 C27 1.398(6) . ?
C14 C15 1.389(5) . ?
C14 C36 1.388(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(7) . ?
C17 H17 0.9500 . ?
C17 C35 1.378(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(6) . ?
C18 C23 1.392(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(5) . ?
C20 C21 1.412(6) . ?
C20 C26 1.466(5) . ?
C21 C22 1.400(5) . ?
C21 C24 1.448(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(6) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.415(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(6) . ?
C29 C34 1.381(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.402(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.379(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.378(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(6) . ?
C40 C41 1.385(5) . ?
C40 C45 1.383(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(5) . ?
C45 H45 0.9500 . ?

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
C39 O1 H1 115(3) . . ?
C5 N1 C40 124.0(3) . . ?
C6 N1 C5 106.8(3) . . ?
C6 N1 C40 128.3(3) . . ?
C13 N2 C14 120.8(3) . . ?
C13 N2 C29 119.8(3) . . ?
C14 N2 C29 119.2(3) . . ?
C6 N3 C24 105.7(3) . . ?
C2 C1 H1A 120.0 . . ?
C25 C1 H1A 120.0 . . ?
C25 C1 C2 120.0(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 124.4(3) . . ?
C3 C4 C26 119.8(3) . . ?
C26 C4 C5 115.8(3) . . ?
N1 C5 C4 131.4(3) . . ?
C24 C5 N1 105.6(3) . . ?
C24 C5 C4 123.0(3) . . ?
N1 C6 C7 127.4(3) . . ?
N3 C6 N1 111.2(3) . . ?
N3 C6 C7 121.4(3) . . ?
C8 C7 C6 123.7(3) . . ?
C8 C7 C39 117.6(3) . . ?
C39 C7 C6 118.6(3) . . ?
C7 C8 H8 118.3 . . ?
C9 C8 C7 123.4(3) . . ?
C9 C8 H8 118.3 . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 C37 117.0(3) . . ?
C37 C9 C10 121.8(3) . . ?
C11 C10 C9 121.5(4) . . ?
C28 C10 C9 121.7(4) . . ?
C28 C10 C11 116.8(3) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.2(4) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 N2 120.6(4) . . ?
C12 C13 C27 118.3(3) . . ?
C27 C13 N2 121.1(4) . . ?
C15 C14 N2 120.9(4) . . ?
C36 C14 N2 120.0(3) . . ?
C36 C14 C15 119.1(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.5 . . ?
C35 C17 C16 119.0(4) . . ?
C35 C17 H17 120.5 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C23 120.3(4) . . ?
C23 C18 H18 119.9 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 117.0(3) . . ?
C19 C20 C26 122.5(4) . . ?
C21 C20 C26 120.4(3) . . ?
C20 C21 C24 116.8(3) . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 C24 121.6(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
N3 C24 C21 127.3(3) . . ?
C5 C24 N3 110.7(3) . . ?
C5 C24 C21 121.9(3) . . ?
C1 C25 H25 119.0 . . ?
C1 C25 C26 122.0(4) . . ?
C26 C25 H25 119.0 . . ?
C4 C26 C20 121.2(3) . . ?
C25 C26 C4 117.2(3) . . ?
C25 C26 C20 121.6(4) . . ?
C13 C27 H27 119.8 . . ?
C28 C27 C13 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C10 C28 H28 119.1 . . ?
C27 C28 C10 121.9(4) . . ?
C27 C28 H28 119.1 . . ?
C30 C29 N2 119.8(4) . . ?
C34 C29 N2 120.7(4) . . ?
C34 C29 C30 119.4(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 120.9(5) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 120.1(4) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C17 C35 H35 119.7 . . ?
C17 C35 C36 120.7(4) . . ?
C36 C35 H35 119.7 . . ?
C14 C36 H36 119.9 . . ?
C35 C36 C14 120.3(4) . . ?
C35 C36 H36 119.9 . . ?
C9 C37 H37 119.3 . . ?
C38 C37 C9 121.3(4) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
O1 C39 C7 123.1(4) . . ?
O1 C39 C38 117.4(3) . . ?
C38 C39 C7 119.5(3) . . ?
C41 C40 N1 118.0(3) . . ?
C45 C40 N1 119.7(3) . . ?
C45 C40 C41 122.2(3) . . ?
C40 C41 H41 120.8 . . ?
C40 C41 C42 118.4(4) . . ?
C42 C41 H41 120.8 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.1(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(4) . . ?
C45 C44 H44 119.6 . . ?
C40 C45 H45 120.7 . . ?
C44 C45 C40 118.5(4) . . ?
C44 C45 H45 120.7 . . ?

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
N1 C5 C24 N3 -1.3(4) . . . . ?
N1 C5 C24 C21 174.0(3) . . . . ?
N1 C6 C7 C8 18.8(6) . . . . ?
N1 C6 C7 C39 -162.8(4) . . . . ?
N1 C40 C41 C42 -179.6(3) . . . . ?
N1 C40 C45 C44 -179.9(3) . . . . ?
N2 C13 C27 C28 177.3(4) . . . . ?
N2 C14 C15 C16 177.8(4) . . . . ?
N2 C14 C36 C35 -178.5(4) . . . . ?
N2 C29 C30 C31 178.2(4) . . . . ?
N2 C29 C34 C33 -180.0(4) . . . . ?
N3 C6 C7 C8 -161.6(4) . . . . ?
N3 C6 C7 C39 16.8(5) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C25 C26 C4 3.0(6) . . . . ?
C1 C25 C26 C20 -174.8(4) . . . . ?
C2 C1 C25 C26 0.7(6) . . . . ?
C2 C3 C4 C5 -177.6(3) . . . . ?
C2 C3 C4 C26 3.9(5) . . . . ?
C3 C4 C5 N1 10.8(6) . . . . ?
C3 C4 C5 C24 -167.8(4) . . . . ?
C3 C4 C26 C20 172.6(3) . . . . ?
C3 C4 C26 C25 -5.2(5) . . . . ?
C4 C5 C24 N3 177.6(3) . . . . ?
C4 C5 C24 C21 -7.1(6) . . . . ?
C5 N1 C6 N3 0.4(4) . . . . ?
C5 N1 C6 C7 180.0(3) . . . . ?
C5 N1 C40 C41 68.7(5) . . . . ?
C5 N1 C40 C45 -111.1(4) . . . . ?
C5 C4 C26 C20 -6.0(5) . . . . ?
C5 C4 C26 C25 176.1(3) . . . . ?
C6 N1 C5 C4 -178.2(4) . . . . ?
C6 N1 C5 C24 0.6(4) . . . . ?
C6 N1 C40 C41 -99.5(5) . . . . ?
C6 N1 C40 C45 80.6(5) . . . . ?
C6 N3 C24 C5 1.5(4) . . . . ?
C6 N3 C24 C21 -173.5(4) . . . . ?
C6 C7 C8 C9 -178.8(3) . . . . ?
C6 C7 C39 O1 -4.2(6) . . . . ?
C6 C7 C39 C38 176.7(3) . . . . ?
C7 C8 C9 C10 179.3(3) . . . . ?
C7 C8 C9 C37 0.2(6) . . . . ?
C8 C7 C39 O1 174.3(3) . . . . ?
C8 C7 C39 C38 -4.8(5) . . . . ?
C8 C9 C10 C11 -160.8(4) . . . . ?
C8 C9 C10 C28 17.4(5) . . . . ?
C8 C9 C37 C38 -1.1(6) . . . . ?
C9 C10 C11 C12 177.5(4) . . . . ?
C9 C10 C28 C27 -178.2(4) . . . . ?
C9 C37 C38 C39 -1.0(6) . . . . ?
C10 C9 C37 C38 179.8(4) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
C11 C10 C28 C27 0.1(6) . . . . ?
C11 C12 C13 N2 -178.0(4) . . . . ?
C11 C12 C13 C27 0.7(6) . . . . ?
C12 C13 C27 C28 -1.4(6) . . . . ?
C13 N2 C14 C15 -37.1(6) . . . . ?
C13 N2 C14 C36 142.2(4) . . . . ?
C13 N2 C29 C30 133.5(4) . . . . ?
C13 N2 C29 C34 -47.4(5) . . . . ?
C13 C27 C28 C10 1.0(6) . . . . ?
C14 N2 C13 C12 143.7(4) . . . . ?
C14 N2 C13 C27 -35.0(6) . . . . ?
C14 N2 C29 C30 -51.4(5) . . . . ?
C14 N2 C29 C34 127.6(4) . . . . ?
C14 C15 C16 C17 0.8(7) . . . . ?
C15 C14 C36 C35 0.8(6) . . . . ?
C15 C16 C17 C35 0.7(7) . . . . ?
C16 C17 C35 C36 -1.5(7) . . . . ?
C17 C35 C36 C14 0.7(7) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C18 C19 C20 C26 177.9(4) . . . . ?
C19 C18 C23 C22 0.7(6) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C19 C20 C21 C24 -175.4(3) . . . . ?
C19 C20 C26 C4 179.4(3) . . . . ?
C19 C20 C26 C25 -2.8(6) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C20 C21 C24 N3 172.7(3) . . . . ?
C20 C21 C24 C5 -1.8(5) . . . . ?
C21 C20 C26 C4 -2.2(5) . . . . ?
C21 C20 C26 C25 175.5(3) . . . . ?
C21 C22 C23 C18 -0.6(6) . . . . ?
C22 C21 C24 N3 -3.3(6) . . . . ?
C22 C21 C24 C5 -177.8(4) . . . . ?
C23 C18 C19 C20 -0.2(6) . . . . ?
C24 N3 C6 N1 -1.1(4) . . . . ?
C24 N3 C6 C7 179.2(3) . . . . ?
C24 C21 C22 C23 175.7(4) . . . . ?
C25 C1 C2 C3 -2.2(6) . . . . ?
C26 C4 C5 N1 -170.6(4) . . . . ?
C26 C4 C5 C24 10.8(5) . . . . ?
C26 C20 C21 C22 -177.8(3) . . . . ?
C26 C20 C21 C24 6.2(5) . . . . ?
C28 C10 C11 C12 -0.8(6) . . . . ?
C29 N2 C13 C12 -41.4(5) . . . . ?
C29 N2 C13 C27 139.9(4) . . . . ?
C29 N2 C14 C15 148.0(4) . . . . ?
C29 N2 C14 C36 -32.7(6) . . . . ?
C29 C30 C31 C32 1.8(8) . . . . ?
C30 C29 C34 C33 -0.9(6) . . . . ?
C30 C31 C32 C33 -0.8(8) . . . . ?
C31 C32 C33 C34 -1.0(7) . . . . ?
C32 C33 C34 C29 1.9(6) . . . . ?
C34 C29 C30 C31 -0.9(7) . . . . ?
C36 C14 C15 C16 -1.6(6) . . . . ?
C37 C9 C10 C11 18.2(5) . . . . ?
C37 C9 C10 C28 -163.5(4) . . . . ?
C37 C38 C39 O1 -175.1(4) . . . . ?
C37 C38 C39 C7 4.1(6) . . . . ?
C39 C7 C8 C9 2.8(6) . . . . ?
C40 N1 C5 C4 11.4(6) . . . . ?
C40 N1 C5 C24 -169.8(3) . . . . ?
C40 N1 C6 N3 170.2(3) . . . . ?
C40 N1 C6 C7 -10.2(6) . . . . ?
C40 C41 C42 C43 -0.2(6) . . . . ?
C41 C40 C45 C44 0.3(6) . . . . ?
C41 C42 C43 C44 -0.4(7) . . . . ?
C42 C43 C44 C45 1.0(6) . . . . ?
C43 C44 C45 C40 -0.9(6) . . . . ?
C45 C40 C41 C42 0.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/methanol'
####################################################################### 
# 
# 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_mo_vippn_jk_hbpic4dmac_0m
_database_code_depnum_ccdc_archive 'CCDC 2059960'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2021-01-31 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H35 N3 O'
_chemical_formula_sum            'C48 H35 N3 O'
_chemical_formula_weight         669.79
_chemical_melting_point          ?
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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.637(2)
_cell_length_b                   8.9349(5)
_cell_length_c                   25.7018(14)
_cell_angle_alpha                90
_cell_angle_beta                 112.158(2)
_cell_angle_gamma                90
_cell_volume                     7154.0(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1561 before and 0.0756 after correction.
The Ratio of minimum to maximum transmission is 0.8711.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.654
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.063
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49257
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.371
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4956
_reflns_number_total             6538
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.094
_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)+(0.0672P)²+34.5502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1882
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
 C43(H43), C44(H44), C45(H45), C47(H47), C48(H48)
2.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.47452(8) 1.2703(3) 0.44133(10) 0.0212(5) Uani 1 1 d . . . . .
N1 N 0.34653(8) 0.3488(3) 0.22905(11) 0.0131(6) Uani 1 1 d . . . . .
N2 N 0.56432(8) 0.9206(3) 0.46302(11) 0.0141(6) Uani 1 1 d . . . . .
N3 N 0.54795(8) 1.1481(3) 0.48441(11) 0.0150(6) Uani 1 1 d . . . . .
C1 C 0.32515(12) 0.3661(5) 0.05763(15) 0.0306(9) Uani 1 1 d . . . . .
H1A H 0.319370 0.370142 0.018509 0.037 Uiso 1 1 calc R . . . .
C2 C 0.33838(11) 0.4922(4) 0.09063(15) 0.0261(8) Uani 1 1 d . . . . .
H2 H 0.342723 0.582868 0.074192 0.031 Uiso 1 1 calc R . . . .
C3 C 0.34543(10) 0.4890(4) 0.14719(14) 0.0211(8) Uani 1 1 d . . . . .
H3 H 0.353845 0.577269 0.169241 0.025 Uiso 1 1 calc R . . . .
C4 C 0.34007(10) 0.3545(4) 0.17169(13) 0.0149(7) Uani 1 1 d . . . . .
C5 C 0.36515(10) 0.4772(4) 0.26326(13) 0.0142(7) Uani 1 1 d . . . . .
C6 C 0.40974(10) 0.4901(4) 0.28732(14) 0.0170(7) Uani 1 1 d . . . . .
H6 H 0.427227 0.410999 0.283292 0.020 Uiso 1 1 calc R . . . .
C7 C 0.42871(10) 0.6176(4) 0.31706(14) 0.0194(7) Uani 1 1 d . . . . .
H7 H 0.459118 0.625609 0.332341 0.023 Uiso 1 1 calc R . . . .
C8 C 0.40400(10) 0.7345(3) 0.32503(13) 0.0133(7) Uani 1 1 d . . . . .
C9 C 0.42371(10) 0.8738(3) 0.35622(13) 0.0128(7) Uani 1 1 d . . . . .
C10 C 0.46663(10) 0.8809(4) 0.39169(13) 0.0131(7) Uani 1 1 d . . . . .
H10 H 0.483564 0.792952 0.396841 0.016 Uiso 1 1 calc R . . . .
C11 C 0.48627(10) 1.0111(3) 0.42029(13) 0.0132(7) Uani 1 1 d . . . . .
C12 C 0.53204(10) 1.0238(3) 0.45576(13) 0.0128(7) Uani 1 1 d . . . . .
C13 C 0.60266(10) 0.9873(4) 0.49826(13) 0.0145(7) Uani 1 1 d . . . . .
C14 C 0.64638(10) 0.9361(4) 0.51883(13) 0.0138(7) Uani 1 1 d . . . . .
C15 C 0.67821(10) 1.0410(4) 0.55024(13) 0.0141(7) Uani 1 1 d . . . . .
C16 C 0.72177(10) 0.9991(4) 0.56748(13) 0.0165(7) Uani 1 1 d . . . . .
H16 H 0.743427 1.069283 0.587169 0.020 Uiso 1 1 calc R . . . .
C17 C 0.73359(11) 0.8586(4) 0.55642(13) 0.0177(7) Uani 1 1 d . . . . .
H17 H 0.763113 0.833388 0.567957 0.021 Uiso 1 1 calc R . . . .
C18 C 0.66630(10) 1.1905(4) 0.56357(13) 0.0139(7) Uani 1 1 d . . . . .
C19 C 0.69686(11) 1.2969(4) 0.59483(13) 0.0173(7) Uani 1 1 d . . . . .
H19 H 0.726409 1.270677 0.609895 0.021 Uiso 1 1 calc R . . . .
C20 C 0.68448(11) 1.4391(4) 0.60396(14) 0.0182(7) Uani 1 1 d . . . . .
H20 H 0.705609 1.510049 0.624520 0.022 Uiso 1 1 calc R . . . .
C21 C 0.64106(11) 1.4791(4) 0.58310(14) 0.0186(7) Uani 1 1 d . . . . .
H21 H 0.632869 1.577331 0.589107 0.022 Uiso 1 1 calc R . . . .
C22 C 0.61035(10) 1.3771(4) 0.55408(13) 0.0155(7) Uani 1 1 d . . . . .
H22 H 0.580850 1.403682 0.540981 0.019 Uiso 1 1 calc R . . . .
C23 C 0.62244(10) 1.2330(3) 0.54364(13) 0.0128(7) Uani 1 1 d . . . . .
C24 C 0.59139(10) 1.1262(4) 0.51036(13) 0.0142(7) Uani 1 1 d . . . . .
C25 C 0.56105(10) 0.7892(4) 0.42883(13) 0.0148(7) Uani 1 1 d . . . . .
C26 C 0.56286(11) 0.8086(4) 0.37640(14) 0.0218(8) Uani 1 1 d . . . . .
H26 H 0.566888 0.905537 0.363980 0.026 Uiso 1 1 calc R . . . .
C27 C 0.55872(12) 0.6851(5) 0.34223(16) 0.0302(9) Uani 1 1 d . . . . .
H27 H 0.559647 0.697386 0.305989 0.036 Uiso 1 1 calc R . . . .
C28 C 0.55324(12) 0.5435(4) 0.36056(17) 0.0296(9) Uani 1 1 d . . . . .
H28 H 0.550674 0.458897 0.337109 0.036 Uiso 1 1 calc R . . . .
C29 C 0.55153(11) 0.5259(4) 0.41289(16) 0.0255(8) Uani 1 1 d . . . . .
H29 H 0.547758 0.428720 0.425307 0.031 Uiso 1 1 calc R . . . .
C30 C 0.55523(10) 0.6481(4) 0.44781(14) 0.0180(7) Uani 1 1 d . . . . .
H30 H 0.553833 0.635653 0.483790 0.022 Uiso 1 1 calc R . . . .
C31 C 0.34026(10) 0.5919(4) 0.27068(14) 0.0169(7) Uani 1 1 d . . . . .
H31 H 0.309858 0.584907 0.254239 0.020 Uiso 1 1 calc R . . . .
C32 C 0.35941(10) 0.7176(4) 0.30207(14) 0.0170(7) Uani 1 1 d . . . . .
H32 H 0.341814 0.793500 0.308025 0.020 Uiso 1 1 calc R . . . .
C33 C 0.32326(9) 0.2415(3) 0.24637(13) 0.0128(7) Uani 1 1 d . . . . .
C34 C 0.31310(10) 0.2641(4) 0.29341(13) 0.0145(7) Uani 1 1 d . . . . .
H34 H 0.321953 0.353583 0.314630 0.017 Uiso 1 1 calc R . . . .
C35 C 0.29019(10) 0.1574(4) 0.30967(14) 0.0176(7) Uani 1 1 d . . . . .
H35 H 0.283761 0.173733 0.342182 0.021 Uiso 1 1 calc R . . . .
C36 C 0.27654(10) 0.0268(4) 0.27871(14) 0.0179(7) Uani 1 1 d . . . . .
H36 H 0.260473 -0.045972 0.289412 0.022 Uiso 1 1 calc R . . . .
C37 C 0.28691(10) 0.0046(4) 0.23168(14) 0.0194(7) Uani 1 1 d . . . . .
H37 H 0.277006 -0.083523 0.209950 0.023 Uiso 1 1 calc R . . . .
C38 C 0.31120(10) 0.1066(4) 0.21533(13) 0.0156(7) Uani 1 1 d . . . . .
C39 C 0.32903(11) 0.0759(4) 0.17009(14) 0.0204(8) Uani 1 1 d . . . . .
C40 C 0.30591(13) -0.0506(4) 0.13066(17) 0.0318(9) Uani 1 1 d . . . . .
H40A H 0.308418 -0.142825 0.152318 0.048 Uiso 1 1 calc GR . . . .
H40B H 0.318900 -0.065771 0.102737 0.048 Uiso 1 1 calc GR . . . .
H40C H 0.275536 -0.024752 0.111517 0.048 Uiso 1 1 calc GR . . . .
C41 C 0.37698(11) 0.0306(4) 0.20062(15) 0.0246(8) Uani 1 1 d . . . . .
H41A H 0.391987 0.108138 0.227957 0.037 Uiso 1 1 calc GR . . . .
H41B H 0.390438 0.020162 0.172988 0.037 Uiso 1 1 calc GR . . . .
H41C H 0.378684 -0.064824 0.220112 0.037 Uiso 1 1 calc GR . . . .
C42 C 0.32832(10) 0.2236(4) 0.13948(14) 0.0181(7) Uani 1 1 d . . . . .
C43 C 0.32040(11) 0.2325(5) 0.08270(14) 0.0262(8) Uani 1 1 d . . . . .
H43 H 0.311486 0.145245 0.060181 0.031 Uiso 1 1 calc R . . . .
C44 C 0.39924(10) 1.0045(4) 0.35005(14) 0.0176(7) Uani 1 1 d . . . . .
H44 H 0.369878 1.004010 0.325590 0.021 Uiso 1 1 calc R . . . .
C45 C 0.41692(10) 1.1331(4) 0.37866(14) 0.0204(8) Uani 1 1 d . . . . .
H45 H 0.399468 1.219458 0.374175 0.024 Uiso 1 1 calc R . . . .
C46 C 0.45996(10) 1.1390(4) 0.41412(13) 0.0156(7) Uani 1 1 d . . . . .
C47 C 0.65942(10) 0.7912(4) 0.50941(13) 0.0168(7) Uani 1 1 d . . . . .
H47 H 0.638364 0.719053 0.489809 0.020 Uiso 1 1 calc R . . . .
C48 C 0.70223(10) 0.7538(4) 0.52831(14) 0.0181(7) Uani 1 1 d . . . . .
H48 H 0.710431 0.655710 0.522135 0.022 Uiso 1 1 calc R . . . .
H1 H 0.5059(18) 1.252(6) 0.467(2) 0.076(17) Uiso 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
O1 C46 1.359(4) . ?
O1 H1 1.02(6) . ?
N1 C4 1.408(4) . ?
N1 C5 1.438(4) . ?
N1 C33 1.411(4) . ?
N2 C12 1.383(4) . ?
N2 C13 1.399(4) . ?
N2 C25 1.445(4) . ?
N3 C12 1.329(4) . ?
N3 C24 1.372(4) . ?
C1 H1A 0.9500 . ?
C1 C2 1.380(6) . ?
C1 C43 1.393(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(5) . ?
C4 C42 1.401(5) . ?
C5 C6 1.395(4) . ?
C5 C31 1.381(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(5) . ?
C8 C9 1.494(4) . ?
C8 C32 1.397(4) . ?
C9 C10 1.388(4) . ?
C9 C44 1.403(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(4) . ?
C11 C12 1.468(4) . ?
C11 C46 1.417(4) . ?
C13 C14 1.437(4) . ?
C13 C24 1.368(5) . ?
C14 C15 1.423(4) . ?
C14 C47 1.416(5) . ?
C15 C16 1.412(4) . ?
C15 C18 1.472(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(5) . ?
C17 H17 0.9500 . ?
C17 C48 1.392(5) . ?
C18 C19 1.408(5) . ?
C18 C23 1.419(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(5) . ?
C23 C24 1.435(4) . ?
C25 C26 1.382(5) . ?
C25 C30 1.392(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.391(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(4) . ?
C33 C38 1.418(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(5) . ?
C38 C39 1.521(5) . ?
C39 C40 1.522(5) . ?
C39 C41 1.557(5) . ?
C39 C42 1.532(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.383(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.373(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(5) . ?
C48 H48 0.9500 . ?

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
C46 O1 H1 106(3) . . ?
C4 N1 C5 118.1(3) . . ?
C4 N1 C33 118.0(3) . . ?
C33 N1 C5 121.0(3) . . ?
C12 N2 C13 106.8(3) . . ?
C12 N2 C25 125.7(3) . . ?
C13 N2 C25 125.4(3) . . ?
C12 N3 C24 106.4(3) . . ?
C2 C1 H1A 120.6 . . ?
C2 C1 C43 118.8(3) . . ?
C43 C1 H1A 120.6 . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.1(4) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 N1 120.5(3) . . ?
C3 C4 C42 120.4(3) . . ?
C42 C4 N1 119.1(3) . . ?
C6 C5 N1 119.0(3) . . ?
C31 C5 N1 122.0(3) . . ?
C31 C5 C6 118.9(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.3(3) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 122.2(3) . . ?
C7 C8 C32 117.4(3) . . ?
C32 C8 C9 120.3(3) . . ?
C10 C9 C8 122.1(3) . . ?
C10 C9 C44 117.2(3) . . ?
C44 C9 C8 120.7(3) . . ?
C9 C10 H10 118.3 . . ?
C9 C10 C11 123.4(3) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 C12 124.5(3) . . ?
C10 C11 C46 117.4(3) . . ?
C46 C11 C12 118.1(3) . . ?
N2 C12 C11 128.2(3) . . ?
N3 C12 N2 110.6(3) . . ?
N3 C12 C11 121.2(3) . . ?
N2 C13 C14 131.9(3) . . ?
C24 C13 N2 105.5(3) . . ?
C24 C13 C14 122.6(3) . . ?
C15 C14 C13 116.4(3) . . ?
C47 C14 C13 124.6(3) . . ?
C47 C14 C15 118.9(3) . . ?
C14 C15 C18 121.2(3) . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 C18 120.6(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C48 119.9(3) . . ?
C48 C17 H17 120.1 . . ?
C19 C18 C15 122.8(3) . . ?
C19 C18 C23 117.5(3) . . ?
C23 C18 C15 119.7(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C24 117.5(3) . . ?
C22 C23 C18 120.8(3) . . ?
C22 C23 C24 121.6(3) . . ?
N3 C24 C23 126.7(3) . . ?
C13 C24 N3 110.8(3) . . ?
C13 C24 C23 122.5(3) . . ?
C26 C25 N2 118.0(3) . . ?
C26 C25 C30 121.3(3) . . ?
C30 C25 N2 120.7(3) . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 H30 120.8 . . ?
C29 C30 C25 118.4(3) . . ?
C29 C30 H30 120.8 . . ?
C5 C31 H31 119.8 . . ?
C5 C31 C32 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C8 C32 H32 119.3 . . ?
C31 C32 C8 121.4(3) . . ?
C31 C32 H32 119.3 . . ?
N1 C33 C38 118.4(3) . . ?
C34 C33 N1 121.6(3) . . ?
C34 C33 C38 120.1(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.7(3) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 118.8 . . ?
C38 C37 C36 122.5(3) . . ?
C38 C37 H37 118.8 . . ?
C33 C38 C39 118.1(3) . . ?
C37 C38 C33 117.6(3) . . ?
C37 C38 C39 124.0(3) . . ?
C38 C39 C40 113.2(3) . . ?
C38 C39 C41 107.1(3) . . ?
C38 C39 C42 107.6(3) . . ?
C40 C39 C41 108.3(3) . . ?
C40 C39 C42 113.1(3) . . ?
C42 C39 C41 107.2(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C4 C42 C39 118.0(3) . . ?
C43 C42 C4 118.3(3) . . ?
C43 C42 C39 123.4(3) . . ?
C1 C43 H43 119.1 . . ?
C42 C43 C1 121.8(4) . . ?
C42 C43 H43 119.1 . . ?
C9 C44 H44 119.4 . . ?
C45 C44 C9 121.3(3) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.1(3) . . ?
C46 C45 H45 119.5 . . ?
O1 C46 C11 123.4(3) . . ?
O1 C46 C45 117.0(3) . . ?
C45 C46 C11 119.6(3) . . ?
C14 C47 H47 119.6 . . ?
C48 C47 C14 120.8(3) . . ?
C48 C47 H47 119.6 . . ?
C17 C48 H48 119.8 . . ?
C47 C48 C17 120.5(3) . . ?
C47 C48 H48 119.8 . . ?

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
N1 C4 C42 C39 -8.2(4) . . . . ?
N1 C4 C42 C43 177.4(3) . . . . ?
N1 C5 C6 C7 175.2(3) . . . . ?
N1 C5 C31 C32 -177.2(3) . . . . ?
N1 C33 C34 C35 179.9(3) . . . . ?
N1 C33 C38 C37 -177.6(3) . . . . ?
N1 C33 C38 C39 8.0(4) . . . . ?
N2 C13 C14 C15 174.2(3) . . . . ?
N2 C13 C14 C47 -5.1(5) . . . . ?
N2 C13 C24 N3 0.2(4) . . . . ?
N2 C13 C24 C23 -176.9(3) . . . . ?
N2 C25 C26 C27 -178.4(3) . . . . ?
N2 C25 C30 C29 178.9(3) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C2 C1 C43 C42 0.4(5) . . . . ?
C2 C3 C4 N1 -179.2(3) . . . . ?
C2 C3 C4 C42 1.0(5) . . . . ?
C3 C4 C42 C39 171.6(3) . . . . ?
C3 C4 C42 C43 -2.8(5) . . . . ?
C4 N1 C5 C6 -86.2(4) . . . . ?
C4 N1 C5 C31 90.5(4) . . . . ?
C4 N1 C33 C34 -152.7(3) . . . . ?
C4 N1 C33 C38 28.9(4) . . . . ?
C4 C42 C43 C1 2.1(5) . . . . ?
C5 N1 C4 C3 -9.6(4) . . . . ?
C5 N1 C4 C42 170.2(3) . . . . ?
C5 N1 C33 C34 7.7(4) . . . . ?
C5 N1 C33 C38 -170.7(3) . . . . ?
C5 C6 C7 C8 1.6(5) . . . . ?
C5 C31 C32 C8 2.5(5) . . . . ?
C6 C5 C31 C32 -0.6(5) . . . . ?
C6 C7 C8 C9 -179.1(3) . . . . ?
C6 C7 C8 C32 0.3(5) . . . . ?
C7 C8 C9 C10 -17.7(5) . . . . ?
C7 C8 C9 C44 161.5(3) . . . . ?
C7 C8 C32 C31 -2.4(5) . . . . ?
C8 C9 C10 C11 178.2(3) . . . . ?
C8 C9 C44 C45 179.7(3) . . . . ?
C9 C8 C32 C31 177.0(3) . . . . ?
C9 C10 C11 C12 -176.8(3) . . . . ?
C9 C10 C11 C46 2.9(5) . . . . ?
C9 C44 C45 C46 1.1(5) . . . . ?
C10 C9 C44 C45 -1.1(5) . . . . ?
C10 C11 C12 N2 7.3(5) . . . . ?
C10 C11 C12 N3 -175.8(3) . . . . ?
C10 C11 C46 O1 177.2(3) . . . . ?
C10 C11 C46 C45 -2.8(5) . . . . ?
C12 N2 C13 C14 -177.8(3) . . . . ?
C12 N2 C13 C24 0.2(3) . . . . ?
C12 N2 C25 C26 76.4(4) . . . . ?
C12 N2 C25 C30 -102.1(4) . . . . ?
C12 N3 C24 C13 -0.5(4) . . . . ?
C12 N3 C24 C23 176.5(3) . . . . ?
C12 C11 C46 O1 -3.1(5) . . . . ?
C12 C11 C46 C45 176.9(3) . . . . ?
C13 N2 C12 N3 -0.5(3) . . . . ?
C13 N2 C12 C11 176.7(3) . . . . ?
C13 N2 C25 C26 -85.0(4) . . . . ?
C13 N2 C25 C30 96.5(4) . . . . ?
C13 C14 C15 C16 -175.2(3) . . . . ?
C13 C14 C15 C18 3.6(4) . . . . ?
C13 C14 C47 C48 176.8(3) . . . . ?
C14 C13 C24 N3 178.4(3) . . . . ?
C14 C13 C24 C23 1.3(5) . . . . ?
C14 C15 C16 C17 -2.5(5) . . . . ?
C14 C15 C18 C19 179.6(3) . . . . ?
C14 C15 C18 C23 -1.7(4) . . . . ?
C14 C47 C48 C17 -0.9(5) . . . . ?
C15 C14 C47 C48 -2.5(5) . . . . ?
C15 C16 C17 C48 -0.9(5) . . . . ?
C15 C18 C19 C20 176.6(3) . . . . ?
C15 C18 C23 C22 -177.7(3) . . . . ?
C15 C18 C23 C24 -0.6(4) . . . . ?
C16 C15 C18 C19 -1.7(5) . . . . ?
C16 C15 C18 C23 177.1(3) . . . . ?
C16 C17 C48 C47 2.7(5) . . . . ?
C18 C15 C16 C17 178.7(3) . . . . ?
C18 C19 C20 C21 1.3(5) . . . . ?
C18 C23 C24 N3 -175.8(3) . . . . ?
C18 C23 C24 C13 0.8(5) . . . . ?
C19 C18 C23 C22 1.1(4) . . . . ?
C19 C18 C23 C24 178.2(3) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C20 C21 C22 C23 -1.9(5) . . . . ?
C21 C22 C23 C18 0.9(5) . . . . ?
C21 C22 C23 C24 -176.0(3) . . . . ?
C22 C23 C24 N3 1.2(5) . . . . ?
C22 C23 C24 C13 177.9(3) . . . . ?
C23 C18 C19 C20 -2.2(5) . . . . ?
C24 N3 C12 N2 0.6(3) . . . . ?
C24 N3 C12 C11 -176.8(3) . . . . ?
C24 C13 C14 C15 -3.5(5) . . . . ?
C24 C13 C14 C47 177.2(3) . . . . ?
C25 N2 C12 N3 -164.7(3) . . . . ?
C25 N2 C12 C11 12.5(5) . . . . ?
C25 N2 C13 C14 -13.5(5) . . . . ?
C25 N2 C13 C24 164.5(3) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C26 C25 C30 C29 0.4(5) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C28 C29 C30 C25 -0.5(5) . . . . ?
C30 C25 C26 C27 0.1(5) . . . . ?
C31 C5 C6 C7 -1.5(5) . . . . ?
C32 C8 C9 C10 162.9(3) . . . . ?
C32 C8 C9 C44 -17.9(5) . . . . ?
C33 N1 C4 C3 151.3(3) . . . . ?
C33 N1 C4 C42 -28.9(4) . . . . ?
C33 N1 C5 C6 113.4(3) . . . . ?
C33 N1 C5 C31 -69.9(4) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C33 C38 C39 C40 -166.1(3) . . . . ?
C33 C38 C39 C41 74.6(4) . . . . ?
C33 C38 C39 C42 -40.3(4) . . . . ?
C34 C33 C38 C37 4.0(4) . . . . ?
C34 C33 C38 C39 -170.4(3) . . . . ?
C34 C35 C36 C37 0.9(5) . . . . ?
C35 C36 C37 C38 1.5(5) . . . . ?
C36 C37 C38 C33 -3.9(5) . . . . ?
C36 C37 C38 C39 170.1(3) . . . . ?
C37 C38 C39 C40 20.0(5) . . . . ?
C37 C38 C39 C41 -99.3(4) . . . . ?
C37 C38 C39 C42 145.7(3) . . . . ?
C38 C33 C34 C35 -1.7(5) . . . . ?
C38 C39 C42 C4 40.5(4) . . . . ?
C38 C39 C42 C43 -145.4(3) . . . . ?
C39 C42 C43 C1 -172.0(3) . . . . ?
C40 C39 C42 C4 166.3(3) . . . . ?
C40 C39 C42 C43 -19.6(5) . . . . ?
C41 C39 C42 C4 -74.4(4) . . . . ?
C41 C39 C42 C43 99.7(4) . . . . ?
C43 C1 C2 C3 -2.3(5) . . . . ?
C44 C9 C10 C11 -1.0(5) . . . . ?
C44 C45 C46 O1 -179.1(3) . . . . ?
C44 C45 C46 C11 0.9(5) . . . . ?
C46 C11 C12 N2 -172.4(3) . . . . ?
C46 C11 C12 N3 4.5(4) . . . . ?
C47 C14 C15 C16 4.2(4) . . . . ?
C47 C14 C15 C18 -177.0(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.358 0.250 160.4 45.2 ?
2 0.000 0.358 0.750 160.4 45.2 ?
3 0.500 0.142 0.250 160.4 45.2 ?
4 0.500 0.858 0.750 160.4 45.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
