# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_20221004ldcf3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2257349'
loop_
_audit_author_name
_audit_author_address
'Dan Lei'
;FuJian Normal university
China
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_audit_creation_date             2022-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        CF3DMAC
_chemical_formula_moiety         'C47 H37 F3 N4'
_chemical_formula_sum            'C47 H37 F3 N4'
_chemical_formula_weight         714.80
_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'
F F 0.0171 0.0103 '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                   19.5350(10)
_cell_length_b                   8.1840(4)
_cell_length_c                   23.4718(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.966(2)
_cell_angle_gamma                90
_cell_volume                     3743.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7395
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1240 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.9650.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_preparation       'crystals prepared by solution diffusion'
_exptl_crystal_recrystallization_method 'solution diffusion'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54658
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.625
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4411
_reflns_number_total             6591
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0056(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.040
_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)+(0.0972P)²+4.0587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.2112
_refine_special_details          ?
_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:
 C6(H6), C7(H7), C12(H12), C13(H13), C20(H20), C21(H21), C22(H22), C23(H23),
 C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
  C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C44(H44),
 C46(H46), C47(H47)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F1 F 0.09274(13) 0.9851(3) 0.50792(11) 0.0750(8) Uani 1 1 d . . . . .
F2 F 0.02943(11) 0.8081(3) 0.54409(10) 0.0721(8) Uani 1 1 d . . . . .
F3 F 0.05464(12) 0.7842(3) 0.45763(9) 0.0724(8) Uani 1 1 d . . . . .
N1 N 0.15349(13) 1.3148(3) 0.72043(11) 0.0322(6) Uani 1 1 d . . . . .
N2 N 0.24611(13) 0.6833(3) 0.58572(11) 0.0344(6) Uani 1 1 d . . . . .
N3 N 0.47631(13) 0.1197(3) 0.62066(12) 0.0406(7) Uani 1 1 d . . . . .
N4 N 0.21504(16) 0.5023(4) 0.50913(13) 0.0529(8) Uani 1 1 d . . . . .
C1 C 0.1155(2) 1.7153(4) 0.83199(16) 0.0535(10) Uani 1 1 d . . . . .
H1A H 0.0731 1.6744 0.8469 0.080 Uiso 1 1 calc R U . . .
H1B H 0.1064 1.8202 0.8127 0.080 Uiso 1 1 calc R U . . .
H1C H 0.1504 1.7303 0.8636 0.080 Uiso 1 1 calc R U . . .
C2 C 0.14150(16) 1.5914(4) 0.78918(14) 0.0356(7) Uani 1 1 d . . . . .
C3 C 0.15820(16) 1.4264(4) 0.81655(13) 0.0348(7) Uani 1 1 d . . . . .
C4 C 0.16912(15) 1.2948(4) 0.77997(13) 0.0319(7) Uani 1 1 d . . . . .
C5 C 0.16247(15) 1.1764(4) 0.68393(13) 0.0327(7) Uani 1 1 d . . . . .
C6 C 0.21944(17) 1.1677(4) 0.65261(15) 0.0408(8) Uani 1 1 d . . . . .
H6 H 0.2526 1.2528 0.6551 0.049 Uiso 1 1 calc R U . . .
C7 C 0.22820(16) 1.0351(4) 0.61749(15) 0.0425(8) Uani 1 1 d . . . . .
H7 H 0.2682 1.0279 0.5968 0.051 Uiso 1 1 calc R U . . .
C8 C 0.17947(15) 0.9127(4) 0.61209(13) 0.0324(7) Uani 1 1 d . . . . .
C9 C 0.18917(15) 0.7711(4) 0.57392(13) 0.0322(7) Uani 1 1 d . . . . .
C10 C 0.25618(16) 0.5511(4) 0.55341(13) 0.0341(7) Uani 1 1 d . . . . .
C11 C 0.31754(16) 0.4476(4) 0.56891(13) 0.0347(7) Uani 1 1 d . . . . .
C12 C 0.36104(16) 0.4826(4) 0.61676(14) 0.0384(8) Uani 1 1 d . . . . .
H12 H 0.3543 0.5792 0.6381 0.046 Uiso 1 1 calc R U . . .
C13 C 0.41435(17) 0.3769(4) 0.63358(15) 0.0414(8) Uani 1 1 d . . . . .
H13 H 0.4437 0.4006 0.6665 0.050 Uiso 1 1 calc R U . . .
C14 C 0.42459(16) 0.2368(4) 0.60207(14) 0.0374(8) Uani 1 1 d . . . . .
C15 C 0.46017(16) 0.0004(4) 0.66080(13) 0.0332(7) Uani 1 1 d . . . . .
C16 C 0.50715(16) -0.1238(4) 0.67580(14) 0.0375(7) Uani 1 1 d . . . . .
C17 C 0.5745(2) -0.1425(4) 0.64705(18) 0.0557(10) Uani 1 1 d . . . . .
C18 C 0.6352(3) -0.1650(7) 0.6962(2) 0.0918(16) Uiso 1 1 d . . . . .
H18A H 0.6337 -0.0755 0.7238 0.138 Uiso 1 1 calc R U . . .
H18B H 0.6796 -0.1638 0.6790 0.138 Uiso 1 1 calc R U . . .
H18C H 0.6295 -0.2695 0.7157 0.138 Uiso 1 1 calc R U . . .
C19 C 0.5734(3) -0.2864(7) 0.6108(3) 0.1046(19) Uiso 1 1 d . . . . .
H19A H 0.5684 -0.3843 0.6342 0.157 Uiso 1 1 calc R U . . .
H19B H 0.6164 -0.2929 0.5917 0.157 Uiso 1 1 calc R U . . .
H19C H 0.5347 -0.2790 0.5821 0.157 Uiso 1 1 calc R U . . .
C20 C 0.48969(18) -0.2357(4) 0.71729(15) 0.0452(9) Uani 1 1 d . . . . .
H20 H 0.5212 -0.3202 0.7283 0.054 Uiso 1 1 calc R U . . .
C21 C 0.4280(2) -0.2279(5) 0.74290(16) 0.0513(9) Uani 1 1 d . . . . .
H21 H 0.4177 -0.3047 0.7714 0.062 Uiso 1 1 calc R U . . .
C22 C 0.38193(18) -0.1073(4) 0.72642(16) 0.0470(9) Uani 1 1 d . . . . .
H22 H 0.3390 -0.1021 0.7430 0.056 Uiso 1 1 calc R U . . .
C23 C 0.39775(17) 0.0059(4) 0.68601(14) 0.0388(8) Uani 1 1 d . . . . .
H23 H 0.3656 0.0891 0.6751 0.047 Uiso 1 1 calc R U . . .
C24 C 0.54185(16) 0.1298(4) 0.60028(14) 0.0382(8) Uani 1 1 d . . . . .
C25 C 0.5588(2) 0.2642(5) 0.56764(18) 0.0561(10) Uani 1 1 d . . . . .
H25 H 0.5255 0.3466 0.5587 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6236(2) 0.2781(6) 0.5483(3) 0.0828(16) Uani 1 1 d . . . . .
H26 H 0.6350 0.3705 0.5264 0.099 Uiso 1 1 calc R U . . .
C27 C 0.6720(2) 0.1581(6) 0.5607(2) 0.0828(16) Uani 1 1 d . . . . .
H27 H 0.7165 0.1668 0.5469 0.099 Uiso 1 1 calc R U . . .
C28 C 0.6556(2) 0.0264(5) 0.59317(19) 0.0609(11) Uani 1 1 d . . . . .
H28 H 0.6895 -0.0547 0.6020 0.073 Uiso 1 1 calc R U . . .
C29 C 0.59038(17) 0.0075(4) 0.61368(15) 0.0417(8) Uani 1 1 d . . . . .
C30 C 0.11433(16) 1.0517(4) 0.68023(14) 0.0377(8) Uani 1 1 d . . . . .
H30 H 0.0757 1.0558 0.7027 0.045 Uiso 1 1 calc R U . . .
C31 C 0.12252(17) 0.9217(4) 0.64391(14) 0.0371(8) Uani 1 1 d . . . . .
H31 H 0.0889 0.8378 0.6407 0.045 Uiso 1 1 calc R U . . .
C32 C 0.19388(16) 1.1467(4) 0.80241(15) 0.0406(8) Uani 1 1 d . . . . .
H32 H 0.2039 1.0595 0.7776 0.049 Uiso 1 1 calc R U . . .
C33 C 0.20381(17) 1.1271(4) 0.86116(16) 0.0471(9) Uani 1 1 d . . . . .
H33 H 0.2213 1.0267 0.8763 0.056 Uiso 1 1 calc R U . . .
C34 C 0.18857(19) 1.2518(4) 0.89776(16) 0.0496(9) Uani 1 1 d . . . . .
H34 H 0.1932 1.2361 0.9379 0.060 Uiso 1 1 calc R U . . .
C35 C 0.16643(18) 1.4000(4) 0.87493(15) 0.0429(8) Uani 1 1 d . . . . .
H35 H 0.1566 1.4865 0.9001 0.052 Uiso 1 1 calc R U . . .
C36 C 0.08968(15) 1.5616(4) 0.73917(13) 0.0324(7) Uani 1 1 d . . . . .
C37 C 0.03277(16) 1.6612(4) 0.72480(15) 0.0402(8) Uani 1 1 d . . . . .
H37 H 0.0219 1.7464 0.7501 0.048 Uiso 1 1 calc R U . . .
C38 C -0.00757(17) 1.6394(4) 0.67534(17) 0.0470(9) Uani 1 1 d . . . . .
H38 H -0.0466 1.7069 0.6671 0.056 Uiso 1 1 calc R U . . .
C39 C 0.00881(17) 1.5188(4) 0.63750(16) 0.0450(9) Uani 1 1 d . . . . .
H39 H -0.0171 1.5083 0.6019 0.054 Uiso 1 1 calc R U . . .
C40 C 0.06280(17) 1.4128(4) 0.65115(14) 0.0393(8) Uani 1 1 d . . . . .
H40 H 0.0733 1.3287 0.6253 0.047 Uiso 1 1 calc R U . . .
C41 C 0.10160(15) 1.4297(3) 0.70269(13) 0.0311(7) Uani 1 1 d . . . . .
C42 C 0.20810(18) 1.6600(4) 0.76564(16) 0.0435(8) Uani 1 1 d . . . . .
H42A H 0.1979 1.7636 0.7459 0.065 Uiso 1 1 calc R U . . .
H42B H 0.2258 1.5814 0.7388 0.065 Uiso 1 1 calc R U . . .
H42C H 0.2426 1.6783 0.7973 0.065 Uiso 1 1 calc R U . . .
C43 C 0.14352(17) 0.7288(4) 0.52785(14) 0.0405(8) Uani 1 1 d . . . . .
C44 C 0.15943(19) 0.5931(5) 0.49697(16) 0.0544(10) Uani 1 1 d . . . . .
H44 H 0.1292 0.5624 0.4653 0.065 Uiso 1 1 calc R U . . .
C45 C 0.08029(19) 0.8256(5) 0.50990(15) 0.0489(9) Uani 1 1 d . . . . .
C46 C 0.32976(17) 0.3097(4) 0.53650(15) 0.0397(8) Uani 1 1 d . . . . .
H46 H 0.3014 0.2873 0.5029 0.048 Uiso 1 1 calc R U . . .
C47 C 0.38313(17) 0.2048(4) 0.55316(15) 0.0411(8) Uani 1 1 d . . . . .
H47 H 0.3913 0.1106 0.5309 0.049 Uiso 1 1 calc R U . . .


_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
F1 C45 1.329(5) . ?
F2 C45 1.327(4) . ?
F3 C45 1.336(4) . ?
N1 C4 1.419(4) . ?
N1 C5 1.438(4) . ?
N1 C41 1.424(4) . ?
N2 C9 1.337(4) . ?
N2 C10 1.343(4) . ?
N3 C14 1.438(4) . ?
N3 C15 1.408(4) . ?
N3 C24 1.400(4) . ?
N4 C10 1.330(4) . ?
N4 C44 1.330(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.538(5) . ?
C2 C3 1.521(4) . ?
C2 C36 1.516(5) . ?
C2 C42 1.553(5) . ?
C3 C4 1.403(4) . ?
C3 C35 1.386(5) . ?
C4 C32 1.395(4) . ?
C5 C6 1.377(4) . ?
C5 C30 1.387(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(4) . ?
C8 C9 1.485(4) . ?
C8 C31 1.384(4) . ?
C9 C43 1.397(5) . ?
C10 C11 1.492(4) . ?
C11 C12 1.390(4) . ?
C11 C46 1.391(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 C47 1.384(5) . ?
C15 C16 1.398(4) . ?
C15 C23 1.393(4) . ?
C16 C17 1.528(5) . ?
C16 C20 1.396(5) . ?
C17 C18 1.606(7) . ?
C17 C19 1.452(7) . ?
C17 C29 1.500(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.385(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(5) . ?
C24 C29 1.399(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.401(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.388(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.401(4) . ?
C36 C41 1.407(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.369(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.374(5) . ?
C43 C45 1.503(5) . ?
C44 H44 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.386(5) . ?
C47 H47 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
C4 N1 C5 118.0(2) . . ?
C4 N1 C41 117.7(2) . . ?
C41 N1 C5 117.4(2) . . ?
C9 N2 C10 117.9(3) . . ?
C15 N3 C14 118.7(3) . . ?
C24 N3 C14 119.8(3) . . ?
C24 N3 C15 121.5(3) . . ?
C10 N4 C44 116.1(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C42 108.5(3) . . ?
C3 C2 C1 112.4(3) . . ?
C3 C2 C42 108.1(3) . . ?
C36 C2 C1 112.3(3) . . ?
C36 C2 C3 107.2(2) . . ?
C36 C2 C42 108.3(3) . . ?
C4 C3 C2 117.4(3) . . ?
C35 C3 C2 124.2(3) . . ?
C35 C3 C4 118.3(3) . . ?
C3 C4 N1 118.9(3) . . ?
C32 C4 N1 121.2(3) . . ?
C32 C4 C3 120.0(3) . . ?
C6 C5 N1 119.7(3) . . ?
C6 C5 C30 119.9(3) . . ?
C30 C5 N1 120.5(3) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 C31 119.1(3) . . ?
C31 C8 C9 120.5(3) . . ?
N2 C9 C8 115.7(3) . . ?
N2 C9 C43 120.3(3) . . ?
C43 C9 C8 124.0(3) . . ?
N2 C10 C11 117.8(3) . . ?
N4 C10 N2 125.3(3) . . ?
N4 C10 C11 116.9(3) . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 C46 119.4(3) . . ?
C46 C11 C10 119.5(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 N3 120.9(3) . . ?
C47 C14 N3 119.0(3) . . ?
C47 C14 C13 120.1(3) . . ?
C16 C15 N3 120.0(3) . . ?
C23 C15 N3 120.3(3) . . ?
C23 C15 C16 119.7(3) . . ?
C15 C16 C17 122.2(3) . . ?
C20 C16 C15 117.7(3) . . ?
C20 C16 C17 120.1(3) . . ?
C16 C17 C18 108.1(3) . . ?
C19 C17 C16 111.2(4) . . ?
C19 C17 C18 107.9(4) . . ?
C19 C17 C29 110.7(4) . . ?
C29 C17 C16 111.3(3) . . ?
C29 C17 C18 107.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 118.9 . . ?
C21 C20 C16 122.3(3) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C15 C23 H23 119.5 . . ?
C22 C23 C15 121.1(3) . . ?
C22 C23 H23 119.5 . . ?
C25 C24 N3 119.5(3) . . ?
C25 C24 C29 120.3(3) . . ?
C29 C24 N3 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.1(4) . . ?
C29 C28 H28 119.0 . . ?
C24 C29 C17 122.8(3) . . ?
C24 C29 C28 117.5(3) . . ?
C28 C29 C17 119.7(3) . . ?
C5 C30 H30 120.0 . . ?
C31 C30 C5 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C8 C31 H31 119.8 . . ?
C30 C31 C8 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C4 C32 H32 120.1 . . ?
C33 C32 C4 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.8(3) . . ?
C35 C34 H34 120.6 . . ?
C3 C35 H35 118.9 . . ?
C34 C35 C3 122.1(3) . . ?
C34 C35 H35 118.9 . . ?
C37 C36 C2 124.7(3) . . ?
C37 C36 C41 117.5(3) . . ?
C41 C36 C2 117.7(3) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 121.9(3) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 N1 118.2(3) . . ?
C40 C41 N1 121.6(3) . . ?
C40 C41 C36 120.2(3) . . ?
C2 C42 H42A 109.5 . . ?
C2 C42 H42B 109.5 . . ?
C2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C9 C43 C45 123.7(3) . . ?
C44 C43 C9 116.9(3) . . ?
C44 C43 C45 119.3(3) . . ?
N4 C44 C43 123.3(3) . . ?
N4 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
F1 C45 F3 105.9(3) . . ?
F1 C45 C43 112.2(3) . . ?
F2 C45 F1 105.9(3) . . ?
F2 C45 F3 106.2(3) . . ?
F2 C45 C43 114.1(3) . . ?
F3 C45 C43 111.9(3) . . ?
C11 C46 H46 119.9 . . ?
C47 C46 C11 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C14 C47 C46 120.2(3) . . ?
C14 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C32 C33 -175.2(3) . . . . ?
N1 C5 C6 C7 -180.0(3) . . . . ?
N1 C5 C30 C31 178.3(3) . . . . ?
N2 C9 C43 C44 1.3(5) . . . . ?
N2 C9 C43 C45 -176.9(3) . . . . ?
N2 C10 C11 C12 2.9(5) . . . . ?
N2 C10 C11 C46 180.0(3) . . . . ?
N3 C14 C47 C46 175.4(3) . . . . ?
N3 C15 C16 C17 -4.2(5) . . . . ?
N3 C15 C16 C20 177.8(3) . . . . ?
N3 C15 C23 C22 -178.3(3) . . . . ?
N3 C24 C25 C26 178.5(4) . . . . ?
N3 C24 C29 C17 3.4(5) . . . . ?
N3 C24 C29 C28 -178.5(3) . . . . ?
N4 C10 C11 C12 -175.7(3) . . . . ?
N4 C10 C11 C46 1.3(5) . . . . ?
C1 C2 C3 C4 167.6(3) . . . . ?
C1 C2 C3 C35 -15.6(5) . . . . ?
C1 C2 C36 C37 15.2(4) . . . . ?
C1 C2 C36 C41 -168.5(3) . . . . ?
C2 C3 C4 N1 -10.0(4) . . . . ?
C2 C3 C4 C32 171.1(3) . . . . ?
C2 C3 C35 C34 -173.1(3) . . . . ?
C2 C36 C37 C38 172.0(3) . . . . ?
C2 C36 C41 N1 11.6(4) . . . . ?
C2 C36 C41 C40 -169.1(3) . . . . ?
C3 C2 C36 C37 139.1(3) . . . . ?
C3 C2 C36 C41 -44.7(4) . . . . ?
C3 C4 C32 C33 3.8(5) . . . . ?
C4 N1 C5 C6 -102.1(3) . . . . ?
C4 N1 C5 C30 77.7(4) . . . . ?
C4 N1 C41 C36 26.7(4) . . . . ?
C4 N1 C41 C40 -152.6(3) . . . . ?
C4 C3 C35 C34 3.7(5) . . . . ?
C4 C32 C33 C34 0.9(5) . . . . ?
C5 N1 C4 C3 -177.6(3) . . . . ?
C5 N1 C4 C32 1.4(4) . . . . ?
C5 N1 C41 C36 176.9(3) . . . . ?
C5 N1 C41 C40 -2.4(4) . . . . ?
C5 C6 C7 C8 1.8(5) . . . . ?
C5 C30 C31 C8 1.6(5) . . . . ?
C6 C5 C30 C31 -1.9(5) . . . . ?
C6 C7 C8 C9 179.6(3) . . . . ?
C6 C7 C8 C31 -2.2(5) . . . . ?
C7 C8 C9 N2 58.5(4) . . . . ?
C7 C8 C9 C43 -120.9(4) . . . . ?
C7 C8 C31 C30 0.4(5) . . . . ?
C8 C9 C43 C44 -179.3(3) . . . . ?
C8 C9 C43 C45 2.5(5) . . . . ?
C9 N2 C10 N4 2.2(5) . . . . ?
C9 N2 C10 C11 -176.3(3) . . . . ?
C9 C8 C31 C30 178.7(3) . . . . ?
C9 C43 C44 N4 0.3(6) . . . . ?
C9 C43 C45 F1 46.0(5) . . . . ?
C9 C43 C45 F2 -74.4(5) . . . . ?
C9 C43 C45 F3 164.9(3) . . . . ?
C10 N2 C9 C8 178.1(3) . . . . ?
C10 N2 C9 C43 -2.5(4) . . . . ?
C10 N4 C44 C43 -0.7(6) . . . . ?
C10 C11 C12 C13 174.2(3) . . . . ?
C10 C11 C46 C47 -174.5(3) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C11 C46 C47 C14 -0.1(5) . . . . ?
C12 C11 C46 C47 2.6(5) . . . . ?
C12 C13 C14 N3 -175.7(3) . . . . ?
C12 C13 C14 C47 1.9(5) . . . . ?
C13 C14 C47 C46 -2.2(5) . . . . ?
C14 N3 C15 C16 174.3(3) . . . . ?
C14 N3 C15 C23 -6.2(5) . . . . ?
C14 N3 C24 C25 7.6(5) . . . . ?
C14 N3 C24 C29 -173.8(3) . . . . ?
C15 N3 C14 C13 84.1(4) . . . . ?
C15 N3 C14 C47 -93.5(4) . . . . ?
C15 N3 C24 C25 -170.1(3) . . . . ?
C15 N3 C24 C29 8.5(5) . . . . ?
C15 C16 C17 C18 132.0(4) . . . . ?
C15 C16 C17 C19 -109.7(4) . . . . ?
C15 C16 C17 C29 14.2(5) . . . . ?
C15 C16 C20 C21 0.7(5) . . . . ?
C16 C15 C23 C22 1.3(5) . . . . ?
C16 C17 C29 C24 -13.8(5) . . . . ?
C16 C17 C29 C28 168.2(4) . . . . ?
C16 C20 C21 C22 1.0(6) . . . . ?
C17 C16 C20 C21 -177.3(4) . . . . ?
C18 C17 C29 C24 -132.0(4) . . . . ?
C18 C17 C29 C28 50.0(5) . . . . ?
C19 C17 C29 C24 110.4(5) . . . . ?
C19 C17 C29 C28 -67.6(5) . . . . ?
C20 C16 C17 C18 -50.1(5) . . . . ?
C20 C16 C17 C19 68.2(5) . . . . ?
C20 C16 C17 C29 -167.9(3) . . . . ?
C20 C21 C22 C23 -1.5(6) . . . . ?
C21 C22 C23 C15 0.4(5) . . . . ?
C23 C15 C16 C17 176.2(3) . . . . ?
C23 C15 C16 C20 -1.8(5) . . . . ?
C24 N3 C14 C13 -93.6(4) . . . . ?
C24 N3 C14 C47 88.8(4) . . . . ?
C24 N3 C15 C16 -8.0(5) . . . . ?
C24 N3 C15 C23 171.5(3) . . . . ?
C24 C25 C26 C27 0.6(8) . . . . ?
C25 C24 C29 C17 -178.0(4) . . . . ?
C25 C24 C29 C28 0.1(5) . . . . ?
C25 C26 C27 C28 -1.0(9) . . . . ?
C26 C27 C28 C29 1.0(8) . . . . ?
C27 C28 C29 C17 177.6(4) . . . . ?
C27 C28 C29 C24 -0.5(6) . . . . ?
C29 C24 C25 C26 -0.1(6) . . . . ?
C30 C5 C6 C7 0.2(5) . . . . ?
C31 C8 C9 N2 -119.7(3) . . . . ?
C31 C8 C9 C43 60.9(4) . . . . ?
C32 C33 C34 C35 -3.2(5) . . . . ?
C33 C34 C35 C3 0.9(5) . . . . ?
C35 C3 C4 N1 173.0(3) . . . . ?
C35 C3 C4 C32 -5.9(4) . . . . ?
C36 C2 C3 C4 43.8(4) . . . . ?
C36 C2 C3 C35 -139.4(3) . . . . ?
C36 C37 C38 C39 -1.7(5) . . . . ?
C37 C36 C41 N1 -171.8(3) . . . . ?
C37 C36 C41 C40 7.5(4) . . . . ?
C37 C38 C39 C40 4.5(5) . . . . ?
C38 C39 C40 C41 -1.2(5) . . . . ?
C39 C40 C41 N1 174.4(3) . . . . ?
C39 C40 C41 C36 -4.9(5) . . . . ?
C41 N1 C4 C3 -27.5(4) . . . . ?
C41 N1 C4 C32 151.4(3) . . . . ?
C41 N1 C5 C6 107.8(3) . . . . ?
C41 N1 C5 C30 -72.4(4) . . . . ?
C41 C36 C37 C38 -4.3(4) . . . . ?
C42 C2 C3 C4 -72.8(3) . . . . ?
C42 C2 C3 C35 104.0(4) . . . . ?
C42 C2 C36 C37 -104.5(3) . . . . ?
C42 C2 C36 C41 71.7(3) . . . . ?
C44 N4 C10 N2 -0.5(6) . . . . ?
C44 N4 C10 C11 178.0(3) . . . . ?
C44 C43 C45 F1 -132.2(4) . . . . ?
C44 C43 C45 F2 107.4(4) . . . . ?
C44 C43 C45 F3 -13.2(5) . . . . ?
C45 C43 C44 N4 178.6(4) . . . . ?
C46 C11 C12 C13 -2.9(5) . . . . ?


_olex2_exptl_crystal_mounting_method 'molybdenum targets'
_olex2_submission_original_sample_id CF3DMAC
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_11174_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2257350'
loop_
_audit_author_name
_audit_author_address
'Dan Lei'
;FuJian Normal university
China
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_audit_creation_date             2022-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H42 N4'
_chemical_formula_sum            'C52 H42 N4'
_chemical_formula_weight         722.89
_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'

_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                   16.1698(7)
_cell_length_b                   8.0307(3)
_cell_length_c                   30.1569(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.3910(10)
_cell_angle_gamma                90
_cell_volume                     3883.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8577
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0998 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.8070.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            44362
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         1.978
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5136
_reflns_number_total             8921
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8921
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.019
_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)+(0.0999P)²+0.8583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.2060
_refine_special_details          ?
_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(H1), C2(H2), C3(H3), C6(H6), C7(H7), C12(H12), C13(H13), C17(H17),
 C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C39(H39), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C52(H52A,H52B,
 H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N1 N 0.45284(12) -0.0007(3) 0.40058(6) 0.0426(5) Uani 1 1 d . . . . .
N2 N 0.18763(12) 0.1516(3) 0.53757(6) 0.0420(5) Uani 1 1 d . . . . .
N3 N 0.14580(12) 0.6825(3) 0.69134(6) 0.0420(5) Uani 1 1 d . . . . .
N4 N 0.07371(14) 0.0268(3) 0.56811(7) 0.0513(6) Uani 1 1 d . . . . .
C1 C 0.59186(19) -0.4418(4) 0.41776(9) 0.0578(7) Uani 1 1 d . . . . .
H1 H 0.6242 -0.5407 0.4220 0.069 Uiso 1 1 calc R U . . .
C2 C 0.52265(19) -0.4199(4) 0.43985(9) 0.0564(7) Uani 1 1 d . . . . .
H2 H 0.5068 -0.5041 0.4592 0.068 Uiso 1 1 calc R U . . .
C3 C 0.47711(17) -0.2755(3) 0.43355(8) 0.0481(6) Uani 1 1 d . . . . .
H3 H 0.4294 -0.2616 0.4486 0.058 Uiso 1 1 calc R U . . .
C4 C 0.49908(15) -0.1484(3) 0.40564(7) 0.0386(5) Uani 1 1 d . . . . .
C5 C 0.38429(15) 0.0196(3) 0.42633(8) 0.0423(6) Uani 1 1 d . . . . .
C6 C 0.30497(16) -0.0305(3) 0.40915(8) 0.0462(6) Uani 1 1 d . . . . .
H6 H 0.2939 -0.0677 0.3791 0.055 Uiso 1 1 calc R U . . .
C7 C 0.24168(16) -0.0264(3) 0.43588(8) 0.0454(6) Uani 1 1 d . . . . .
H7 H 0.1871 -0.0611 0.4242 0.055 Uiso 1 1 calc R U . . .
C8 C 0.25784(15) 0.0290(3) 0.48029(8) 0.0424(6) Uani 1 1 d . . . . .
C9 C 0.19261(14) 0.0190(3) 0.51090(7) 0.0408(6) Uani 1 1 d . . . . .
C10 C 0.12996(15) 0.1488(3) 0.56581(8) 0.0411(6) Uani 1 1 d . . . . .
C11 C 0.12914(14) 0.2914(3) 0.59685(8) 0.0404(6) Uani 1 1 d . . . . .
C12 C 0.08977(15) 0.2784(3) 0.63503(8) 0.0448(6) Uani 1 1 d . . . . .
H12 H 0.0598 0.1801 0.6402 0.054 Uiso 1 1 calc R U . . .
C13 C 0.09393(15) 0.4083(3) 0.66559(8) 0.0438(6) Uani 1 1 d . . . . .
H13 H 0.0674 0.3980 0.6918 0.053 Uiso 1 1 calc R U . . .
C14 C 0.13660(14) 0.5525(3) 0.65795(7) 0.0387(5) Uani 1 1 d . . . . .
C15 C 0.07947(14) 0.7945(3) 0.69371(8) 0.0377(5) Uani 1 1 d . . . . .
C16 C 0.08310(14) 0.9107(3) 0.72860(7) 0.0371(5) Uani 1 1 d . . . . .
C17 C 0.01393(16) 1.0122(3) 0.73032(9) 0.0492(6) Uani 1 1 d . . . . .
H17 H 0.0153 1.0921 0.7536 0.059 Uiso 1 1 calc R U . . .
C18 C -0.05661(17) 1.0014(3) 0.69953(10) 0.0556(7) Uani 1 1 d . . . . .
H18 H -0.1035 1.0702 0.7022 0.067 Uiso 1 1 calc R U . . .
C19 C 0.20547(18) 1.0958(3) 0.74889(11) 0.0581(7) Uani 1 1 d . . . . .
H19A H 0.2581 1.1095 0.7686 0.087 Uiso 1 1 calc R U . . .
H19B H 0.1695 1.1921 0.7520 0.087 Uiso 1 1 calc R U . . .
H19C H 0.2169 1.0875 0.7178 0.087 Uiso 1 1 calc R U . . .
C20 C 0.16140(15) 0.9359(3) 0.76174(8) 0.0411(6) Uani 1 1 d . . . . .
C21 C 0.22015(14) 0.7879(3) 0.76061(7) 0.0361(5) Uani 1 1 d . . . . .
C22 C 0.21170(14) 0.6699(3) 0.72617(7) 0.0371(5) Uani 1 1 d . . . . .
C23 C 0.26836(15) 0.5374(3) 0.72695(8) 0.0425(6) Uani 1 1 d . . . . .
H23 H 0.2615 0.4561 0.7039 0.051 Uiso 1 1 calc R U . . .
C24 C 0.33366(15) 0.5239(3) 0.76072(8) 0.0446(6) Uani 1 1 d . . . . .
H24 H 0.3716 0.4336 0.7608 0.054 Uiso 1 1 calc R U . . .
C25 C 0.34441(17) 0.6409(4) 0.79451(8) 0.0501(6) Uani 1 1 d . . . . .
H25 H 0.3901 0.6331 0.8176 0.060 Uiso 1 1 calc R U . . .
C26 C 0.28767(16) 0.7690(3) 0.79411(8) 0.0474(6) Uani 1 1 d . . . . .
H26 H 0.2948 0.8482 0.8177 0.057 Uiso 1 1 calc R U . . .
C27 C 0.00934(15) 0.7879(3) 0.66141(8) 0.0442(6) Uani 1 1 d . . . . .
H27 H 0.0082 0.7129 0.6370 0.053 Uiso 1 1 calc R U . . .
C28 C -0.05833(16) 0.8897(3) 0.66477(9) 0.0500(6) Uani 1 1 d . . . . .
H28 H -0.1063 0.8827 0.6430 0.060 Uiso 1 1 calc R U . . .
C29 C 0.14106(15) -0.1205(3) 0.51304(8) 0.0440(6) Uani 1 1 d . . . . .
C30 C 0.14831(17) -0.2781(3) 0.48840(8) 0.0482(6) Uani 1 1 d . . . . .
C31 C 0.0788(2) -0.3488(4) 0.46433(11) 0.0710(9) Uani 1 1 d . . . . .
H31 H 0.0261 -0.2961 0.4638 0.085 Uiso 1 1 calc R U . . .
C32 C 0.0849(3) -0.4957(5) 0.44086(14) 0.1005(14) Uani 1 1 d . . . . .
H32 H 0.0365 -0.5427 0.4243 0.121 Uiso 1 1 calc R U . . .
C33 C 0.1599(3) -0.5729(5) 0.44143(13) 0.0971(14) Uani 1 1 d . . . . .
H33 H 0.1640 -0.6726 0.4249 0.116 Uiso 1 1 calc R U . . .
C34 C 0.2294(3) -0.5071(4) 0.46580(11) 0.0765(10) Uani 1 1 d . . . . .
H34 H 0.2814 -0.5631 0.4667 0.092 Uiso 1 1 calc R U . . .
C35 C 0.22498(19) -0.3592(4) 0.48926(9) 0.0576(7) Uani 1 1 d . . . . .
H35 H 0.2737 -0.3135 0.5058 0.069 Uiso 1 1 calc R U . . .
C36 C 0.08129(17) -0.1045(3) 0.54197(9) 0.0520(7) Uani 1 1 d . . . . .
H36 H 0.0430 -0.1936 0.5432 0.062 Uiso 1 1 calc R U . . .
C37 C 0.39901(16) 0.0845(3) 0.46912(8) 0.0465(6) Uani 1 1 d . . . . .
H37 H 0.4528 0.1259 0.4801 0.056 Uiso 1 1 calc R U . . .
C38 C 0.33588(16) 0.0892(3) 0.49587(8) 0.0459(6) Uani 1 1 d . . . . .
H38 H 0.3464 0.1342 0.5252 0.055 Uiso 1 1 calc R U . . .
C39 C 0.61319(17) -0.3187(4) 0.38965(9) 0.0521(7) Uani 1 1 d . . . . .
H39 H 0.6605 -0.3351 0.3745 0.063 Uiso 1 1 calc R U . . .
C40 C 0.56812(15) -0.1703(3) 0.38245(7) 0.0409(6) Uani 1 1 d . . . . .
C41 C 0.59474(15) -0.0413(3) 0.35017(8) 0.0449(6) Uani 1 1 d . . . . .
C42 C 0.59397(18) -0.1227(4) 0.30366(8) 0.0568(7) Uani 1 1 d . . . . .
H42A H 0.5380 -0.1651 0.2934 0.085 Uiso 1 1 calc R U . . .
H42B H 0.6340 -0.2149 0.3057 0.085 Uiso 1 1 calc R U . . .
H42C H 0.6095 -0.0397 0.2824 0.085 Uiso 1 1 calc R U . . .
C43 C 0.53758(15) 0.1094(3) 0.34616(8) 0.0421(6) Uani 1 1 d . . . . .
C44 C 0.47102(15) 0.1259(3) 0.37124(8) 0.0413(6) Uani 1 1 d . . . . .
C45 C 0.42195(17) 0.2698(3) 0.36651(9) 0.0544(7) Uani 1 1 d . . . . .
H45 H 0.3764 0.2815 0.3832 0.065 Uiso 1 1 calc R U . . .
C46 C 0.4392(2) 0.3950(4) 0.33773(11) 0.0665(8) Uani 1 1 d . . . . .
H46 H 0.4059 0.4928 0.3352 0.080 Uiso 1 1 calc R U . . .
C47 C 0.5043(2) 0.3795(4) 0.31267(10) 0.0626(8) Uani 1 1 d . . . . .
H47 H 0.5161 0.4654 0.2927 0.075 Uiso 1 1 calc R U . . .
C48 C 0.55167(18) 0.2383(4) 0.31707(9) 0.0546(7) Uani 1 1 d . . . . .
H48 H 0.5962 0.2273 0.2995 0.066 Uiso 1 1 calc R U . . .
C49 C 0.68452(17) 0.0178(4) 0.36675(10) 0.0618(8) Uani 1 1 d . . . . .
H49A H 0.7026 0.0974 0.3453 0.093 Uiso 1 1 calc R U . . .
H49B H 0.7222 -0.0782 0.3694 0.093 Uiso 1 1 calc R U . . .
H49C H 0.6856 0.0716 0.3960 0.093 Uiso 1 1 calc R U . . .
C50 C 0.16994(15) 0.4391(3) 0.58872(8) 0.0456(6) Uani 1 1 d . . . . .
H50 H 0.1953 0.4509 0.5622 0.055 Uiso 1 1 calc R U . . .
C51 C 0.17350(15) 0.5687(3) 0.61930(8) 0.0430(6) Uani 1 1 d . . . . .
H51 H 0.2015 0.6690 0.6137 0.052 Uiso 1 1 calc R U . . .
C52 C 0.13821(19) 0.9569(4) 0.81003(9) 0.0602(8) Uani 1 1 d . . . . .
H52A H 0.1121 0.8544 0.8191 0.090 Uiso 1 1 calc R U . . .
H52B H 0.0991 1.0499 0.8106 0.090 Uiso 1 1 calc R U . . .
H52C H 0.1888 0.9797 0.8307 0.090 Uiso 1 1 calc R U . . .


_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
N1 C4 1.400(3) . ?
N1 C5 1.442(3) . ?
N1 C44 1.404(3) . ?
N2 C9 1.344(3) . ?
N2 C10 1.342(3) . ?
N3 C14 1.444(3) . ?
N3 C15 1.409(3) . ?
N3 C22 1.400(3) . ?
N4 C10 1.345(3) . ?
N4 C36 1.331(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(4) . ?
C1 C39 1.375(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(3) . ?
C4 C40 1.403(3) . ?
C5 C6 1.380(4) . ?
C5 C37 1.383(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.403(3) . ?
C8 C9 1.490(3) . ?
C8 C38 1.376(3) . ?
C9 C29 1.402(4) . ?
C10 C11 1.480(3) . ?
C11 C12 1.390(3) . ?
C11 C50 1.394(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 C51 1.382(3) . ?
C15 C16 1.402(3) . ?
C15 C27 1.398(3) . ?
C16 C17 1.390(3) . ?
C16 C20 1.522(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9500 . ?
C18 C28 1.377(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.542(4) . ?
C20 C21 1.524(3) . ?
C20 C52 1.559(3) . ?
C21 C22 1.400(3) . ?
C21 C26 1.397(3) . ?
C22 C23 1.403(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.380(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.480(4) . ?
C29 C36 1.389(4) . ?
C30 C31 1.379(4) . ?
C30 C35 1.398(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.360(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.381(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.399(4) . ?
C40 C41 1.521(4) . ?
C41 C42 1.546(3) . ?
C41 C43 1.518(4) . ?
C41 C49 1.548(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.399(3) . ?
C43 C48 1.394(4) . ?
C44 C45 1.399(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.365(4) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.387(3) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C4 N1 C5 118.3(2) . . ?
C4 N1 C44 122.0(2) . . ?
C44 N1 C5 119.67(19) . . ?
C10 N2 C9 117.8(2) . . ?
C15 N3 C14 119.07(18) . . ?
C22 N3 C14 118.10(18) . . ?
C22 N3 C15 121.25(18) . . ?
C36 N4 C10 115.6(2) . . ?
C2 C1 H1 120.4 . . ?
C39 C1 H1 120.4 . . ?
C39 C1 C2 119.2(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
N1 C4 C40 120.0(2) . . ?
C3 C4 N1 120.7(2) . . ?
C3 C4 C40 119.3(2) . . ?
C6 C5 N1 120.4(2) . . ?
C6 C5 C37 120.0(2) . . ?
C37 C5 N1 119.5(2) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(2) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 120.9(2) . . ?
C38 C8 C7 119.1(2) . . ?
C38 C8 C9 119.9(2) . . ?
N2 C9 C8 115.4(2) . . ?
N2 C9 C29 121.6(2) . . ?
C29 C9 C8 122.9(2) . . ?
N2 C10 N4 125.1(2) . . ?
N2 C10 C11 116.8(2) . . ?
N4 C10 C11 118.0(2) . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 C50 119.2(2) . . ?
C50 C11 C10 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 N3 119.9(2) . . ?
C51 C14 N3 120.2(2) . . ?
C51 C14 C13 119.8(2) . . ?
C16 C15 N3 120.3(2) . . ?
C27 C15 N3 119.7(2) . . ?
C27 C15 C16 120.0(2) . . ?
C15 C16 C20 122.1(2) . . ?
C17 C16 C15 117.5(2) . . ?
C17 C16 C20 120.2(2) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.6(2) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 H18 120.4 . . ?
C28 C18 C17 119.2(2) . . ?
C28 C18 H18 120.4 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C16 C20 C19 108.5(2) . . ?
C16 C20 C21 110.49(19) . . ?
C16 C20 C52 110.4(2) . . ?
C19 C20 C52 108.6(2) . . ?
C21 C20 C19 109.5(2) . . ?
C21 C20 C52 109.3(2) . . ?
C22 C21 C20 122.9(2) . . ?
C26 C21 C20 120.0(2) . . ?
C26 C21 C22 117.1(2) . . ?
N3 C22 C23 120.0(2) . . ?
C21 C22 N3 120.0(2) . . ?
C21 C22 C23 120.0(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(2) . . ?
C26 C25 H25 120.6 . . ?
C21 C26 H26 118.5 . . ?
C25 C26 C21 123.1(2) . . ?
C25 C26 H26 118.5 . . ?
C15 C27 H27 119.8 . . ?
C28 C27 C15 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C18 C28 C27 120.2(3) . . ?
C18 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C9 C29 C30 125.0(2) . . ?
C36 C29 C9 114.9(2) . . ?
C36 C29 C30 120.1(2) . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 C35 118.6(3) . . ?
C35 C30 C29 121.1(2) . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.7(3) . . ?
C35 C34 H34 119.6 . . ?
C30 C35 H35 120.2 . . ?
C34 C35 C30 119.5(3) . . ?
C34 C35 H35 120.2 . . ?
N4 C36 C29 124.7(3) . . ?
N4 C36 H36 117.6 . . ?
C29 C36 H36 117.6 . . ?
C5 C37 H37 119.9 . . ?
C38 C37 C5 120.3(2) . . ?
C38 C37 H37 119.9 . . ?
C8 C38 C37 120.3(2) . . ?
C8 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C1 C39 H39 118.6 . . ?
C1 C39 C40 122.8(3) . . ?
C40 C39 H39 118.6 . . ?
C4 C40 C41 122.8(2) . . ?
C39 C40 C4 117.5(2) . . ?
C39 C40 C41 119.7(2) . . ?
C40 C41 C42 108.8(2) . . ?
C40 C41 C49 109.5(2) . . ?
C42 C41 C49 108.7(2) . . ?
C43 C41 C40 112.0(2) . . ?
C43 C41 C42 109.3(2) . . ?
C43 C41 C49 108.5(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C41 122.4(2) . . ?
C48 C43 C41 119.7(2) . . ?
C48 C43 C44 118.0(2) . . ?
C43 C44 N1 120.7(2) . . ?
C45 C44 N1 120.1(2) . . ?
C45 C44 C43 119.3(2) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.7 . . ?
C48 C47 C46 118.7(3) . . ?
C48 C47 H47 120.7 . . ?
C43 C48 H48 118.6 . . ?
C47 C48 C43 122.9(3) . . ?
C47 C48 H48 118.6 . . ?
C41 C49 H49A 109.5 . . ?
C41 C49 H49B 109.5 . . ?
C41 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C11 C50 H50 119.9 . . ?
C51 C50 C11 120.1(2) . . ?
C51 C50 H50 119.9 . . ?
C14 C51 C50 120.3(2) . . ?
C14 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C20 C52 H52A 109.5 . . ?
C20 C52 H52B 109.5 . . ?
C20 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
N1 C4 C40 C39 178.5(2) . . . . ?
N1 C4 C40 C41 -1.9(3) . . . . ?
N1 C5 C6 C7 173.3(2) . . . . ?
N1 C5 C37 C38 -173.4(2) . . . . ?
N1 C44 C45 C46 -179.9(2) . . . . ?
N2 C9 C29 C30 -173.3(2) . . . . ?
N2 C9 C29 C36 4.7(3) . . . . ?
N2 C10 C11 C12 -161.3(2) . . . . ?
N2 C10 C11 C50 16.9(3) . . . . ?
N3 C14 C51 C50 175.3(2) . . . . ?
N3 C15 C16 C17 -176.9(2) . . . . ?
N3 C15 C16 C20 7.5(3) . . . . ?
N3 C15 C27 C28 176.0(2) . . . . ?
N3 C22 C23 C24 179.5(2) . . . . ?
N4 C10 C11 C12 18.4(3) . . . . ?
N4 C10 C11 C50 -163.4(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C1 C39 C40 C4 0.7(4) . . . . ?
C1 C39 C40 C41 -178.9(2) . . . . ?
C2 C1 C39 C40 0.4(4) . . . . ?
C2 C3 C4 N1 -178.5(2) . . . . ?
C2 C3 C4 C40 1.7(4) . . . . ?
C3 C4 C40 C39 -1.8(3) . . . . ?
C3 C4 C40 C41 177.9(2) . . . . ?
C4 N1 C5 C6 -90.9(3) . . . . ?
C4 N1 C5 C37 86.9(3) . . . . ?
C4 N1 C44 C43 -0.8(3) . . . . ?
C4 N1 C44 C45 178.6(2) . . . . ?
C4 C40 C41 C42 -121.6(2) . . . . ?
C4 C40 C41 C43 -0.6(3) . . . . ?
C4 C40 C41 C49 119.8(3) . . . . ?
C5 N1 C4 C3 2.6(3) . . . . ?
C5 N1 C4 C40 -177.6(2) . . . . ?
C5 N1 C44 C43 179.6(2) . . . . ?
C5 N1 C44 C45 -1.0(3) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C5 C37 C38 C8 0.2(4) . . . . ?
C6 C5 C37 C38 4.3(4) . . . . ?
C6 C7 C8 C9 -174.1(2) . . . . ?
C6 C7 C8 C38 4.2(4) . . . . ?
C7 C8 C9 N2 -138.9(2) . . . . ?
C7 C8 C9 C29 42.9(3) . . . . ?
C7 C8 C38 C37 -4.4(4) . . . . ?
C8 C9 C29 C30 4.8(4) . . . . ?
C8 C9 C29 C36 -177.1(2) . . . . ?
C9 N2 C10 N4 -3.4(3) . . . . ?
C9 N2 C10 C11 176.2(2) . . . . ?
C9 C8 C38 C37 173.9(2) . . . . ?
C9 C29 C30 C31 -131.0(3) . . . . ?
C9 C29 C30 C35 49.6(4) . . . . ?
C9 C29 C36 N4 -3.4(4) . . . . ?
C10 N2 C9 C8 -179.9(2) . . . . ?
C10 N2 C9 C29 -1.7(3) . . . . ?
C10 N4 C36 C29 -1.0(4) . . . . ?
C10 C11 C12 C13 175.6(2) . . . . ?
C10 C11 C50 C51 -176.0(2) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C11 C50 C51 C14 -0.1(4) . . . . ?
C12 C11 C50 C51 2.3(4) . . . . ?
C12 C13 C14 N3 -175.6(2) . . . . ?
C12 C13 C14 C51 1.5(4) . . . . ?
C13 C14 C51 C50 -1.8(4) . . . . ?
C14 N3 C15 C16 173.4(2) . . . . ?
C14 N3 C15 C27 -5.8(3) . . . . ?
C14 N3 C22 C21 -176.4(2) . . . . ?
C14 N3 C22 C23 2.5(3) . . . . ?
C15 N3 C14 C13 -81.3(3) . . . . ?
C15 N3 C14 C51 101.7(3) . . . . ?
C15 N3 C22 C21 -10.8(3) . . . . ?
C15 N3 C22 C23 168.0(2) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C15 C16 C20 C19 102.4(3) . . . . ?
C15 C16 C20 C21 -17.6(3) . . . . ?
C15 C16 C20 C52 -138.7(2) . . . . ?
C15 C27 C28 C18 1.4(4) . . . . ?
C16 C15 C27 C28 -3.2(4) . . . . ?
C16 C17 C18 C28 -2.0(4) . . . . ?
C16 C20 C21 C22 14.8(3) . . . . ?
C16 C20 C21 C26 -167.5(2) . . . . ?
C17 C16 C20 C19 -73.1(3) . . . . ?
C17 C16 C20 C21 166.8(2) . . . . ?
C17 C16 C20 C52 45.8(3) . . . . ?
C17 C18 C28 C27 1.2(4) . . . . ?
C19 C20 C21 C22 -104.6(3) . . . . ?
C19 C20 C21 C26 73.0(3) . . . . ?
C20 C16 C17 C18 176.0(2) . . . . ?
C20 C21 C22 N3 -1.7(3) . . . . ?
C20 C21 C22 C23 179.4(2) . . . . ?
C20 C21 C26 C25 -178.2(2) . . . . ?
C21 C22 C23 C24 -1.6(4) . . . . ?
C22 N3 C14 C13 84.6(3) . . . . ?
C22 N3 C14 C51 -92.5(3) . . . . ?
C22 N3 C15 C16 7.9(3) . . . . ?
C22 N3 C15 C27 -171.2(2) . . . . ?
C22 C21 C26 C25 -0.4(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 1.2(4) . . . . ?
C24 C25 C26 C21 -1.0(4) . . . . ?
C26 C21 C22 N3 -179.4(2) . . . . ?
C26 C21 C22 C23 1.7(3) . . . . ?
C27 C15 C16 C17 2.3(3) . . . . ?
C27 C15 C16 C20 -173.4(2) . . . . ?
C29 C30 C31 C32 179.5(3) . . . . ?
C29 C30 C35 C34 179.9(3) . . . . ?
C30 C29 C36 N4 174.7(2) . . . . ?
C30 C31 C32 C33 0.3(6) . . . . ?
C31 C30 C35 C34 0.5(4) . . . . ?
C31 C32 C33 C34 1.1(7) . . . . ?
C32 C33 C34 C35 -1.6(6) . . . . ?
C33 C34 C35 C30 0.8(5) . . . . ?
C35 C30 C31 C32 -1.0(5) . . . . ?
C36 N4 C10 N2 4.7(4) . . . . ?
C36 N4 C10 C11 -175.0(2) . . . . ?
C36 C29 C30 C31 51.0(4) . . . . ?
C36 C29 C30 C35 -128.4(3) . . . . ?
C37 C5 C6 C7 -4.4(4) . . . . ?
C38 C8 C9 N2 42.8(3) . . . . ?
C38 C8 C9 C29 -135.4(3) . . . . ?
C39 C1 C2 C3 -0.5(4) . . . . ?
C39 C40 C41 C42 58.0(3) . . . . ?
C39 C40 C41 C43 179.0(2) . . . . ?
C39 C40 C41 C49 -60.6(3) . . . . ?
C40 C41 C43 C44 2.5(3) . . . . ?
C40 C41 C43 C48 -178.4(2) . . . . ?
C41 C43 C44 N1 -1.9(3) . . . . ?
C41 C43 C44 C45 178.7(2) . . . . ?
C41 C43 C48 C47 -178.1(2) . . . . ?
C42 C41 C43 C44 123.2(2) . . . . ?
C42 C41 C43 C48 -57.8(3) . . . . ?
C43 C44 C45 C46 -0.5(4) . . . . ?
C44 N1 C4 C3 -177.0(2) . . . . ?
C44 N1 C4 C40 2.8(3) . . . . ?
C44 N1 C5 C6 88.8(3) . . . . ?
C44 N1 C5 C37 -93.5(3) . . . . ?
C44 C43 C48 C47 1.0(4) . . . . ?
C44 C45 C46 C47 0.9(4) . . . . ?
C45 C46 C47 C48 -0.3(4) . . . . ?
C46 C47 C48 C43 -0.6(4) . . . . ?
C48 C43 C44 N1 179.0(2) . . . . ?
C48 C43 C44 C45 -0.4(3) . . . . ?
C49 C41 C43 C44 -118.4(2) . . . . ?
C49 C41 C43 C48 60.6(3) . . . . ?
C50 C11 C12 C13 -2.6(4) . . . . ?
C52 C20 C21 C22 136.5(2) . . . . ?
C52 C20 C21 C26 -45.8(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
