# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_634
_database_code_depnum_ccdc_archive 'CCDC 1969645'
loop_
_audit_author_name
_audit_author_address
'Yang Zou'
;Shenzhen University
China
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H38 N4'
_chemical_formula_sum            'C46 H38 N4'
_chemical_formula_weight         646.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   22.5463(13)
_cell_length_b                   7.4089(5)
_cell_length_c                   22.2178(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.269(4)
_cell_angle_gamma                90
_cell_volume                     3503.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    4027
_cell_measurement_theta_min      4.04
_cell_measurement_theta_max      65.22

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.554
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5850
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31108
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.038
_diffrn_reflns_theta_max         68.275
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6371
_reflns_number_gt                3273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1088P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6371
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.2062
_refine_ls_wR_factor_gt          0.1630
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.43873(11) -0.0730(3) 0.63145(12) 0.0744(6) Uani 1 1 d . . . . .
H1A H 0.452286 -0.156603 0.659495 0.089 Uiso 1 1 calc R U . . .
N2 N 0.65309(11) 0.1574(3) 0.68555(12) 0.0700(6) Uani 1 1 d . . . . .
N3 N 0.83619(13) 0.6355(5) 0.58064(18) 0.1004(10) Uani 1 1 d . . . . .
N4 N 0.89619(14) 0.9075(5) 0.5998(2) 0.1079(11) Uani 1 1 d . . . . .
C1 C 0.27235(16) -0.1976(5) 0.57942(18) 0.0857(9) Uani 1 1 d . . . . .
H1B H 0.246716 -0.281974 0.589753 0.103 Uiso 1 1 calc R U . . .
C2 C 0.24670(16) -0.0757(5) 0.53148(18) 0.0895(9) Uani 1 1 d . . . . .
H2A H 0.203910 -0.078056 0.508702 0.107 Uiso 1 1 calc R U . . .
C3 C 0.28533(15) 0.0509(5) 0.51743(16) 0.0823(8) Uani 1 1 d . . . . .
H3B H 0.267540 0.134575 0.485337 0.099 Uiso 1 1 calc R U . . .
C4 C 0.34986(13) 0.0578(4) 0.54951(13) 0.0662(7) Uani 1 1 d . . . . .
C5 C 0.39148(14) 0.1965(4) 0.53319(13) 0.0683(7) Uani 1 1 d . . . . .
C6 C 0.45994(13) 0.1825(3) 0.57650(12) 0.0620(6) Uani 1 1 d . . . . .
C7 C 0.50370(14) 0.3040(4) 0.56931(14) 0.0735(7) Uani 1 1 d . . . . .
H7A H 0.489973 0.395038 0.539072 0.088 Uiso 1 1 calc R U . . .
C8 C 0.56603(14) 0.2969(4) 0.60442(15) 0.0728(7) Uani 1 1 d . . . . .
H8A H 0.593680 0.381194 0.597561 0.087 Uiso 1 1 calc R U . . .
C9 C 0.58839(12) 0.1623(3) 0.65087(13) 0.0612(6) Uani 1 1 d . . . . .
C10 C 0.67867(13) 0.0363(4) 0.73558(13) 0.0655(7) Uani 1 1 d . . . . .
C11 C 0.74263(15) 0.0419(4) 0.77114(16) 0.0811(8) Uani 1 1 d . . . . .
H11A H 0.768415 0.126848 0.761365 0.097 Uiso 1 1 calc R U . . .
C12 C 0.76775(16) -0.0772(5) 0.82042(17) 0.0900(10) Uani 1 1 d . . . . .
H12A H 0.810357 -0.071605 0.843791 0.108 Uiso 1 1 calc R U . . .
C13 C 0.73081(16) -0.2036(5) 0.83547(16) 0.0875(9) Uani 1 1 d . . . . .
H13A H 0.748108 -0.284813 0.868557 0.105 Uiso 1 1 calc R U . . .
C14 C 0.66802(15) -0.2093(4) 0.80124(14) 0.0772(8) Uani 1 1 d . . . . .
H14A H 0.642968 -0.294482 0.812084 0.093 Uiso 1 1 calc R U . . .
C15 C 0.64007(13) -0.0912(4) 0.75034(13) 0.0637(6) Uani 1 1 d . . . . .
C16 C 0.57004(12) -0.1107(3) 0.71287(12) 0.0605(6) Uani 1 1 d . . . . .
C17 C 0.54673(12) 0.0370(3) 0.66208(12) 0.0582(6) Uani 1 1 d . . . . .
C18 C 0.48249(12) 0.0492(3) 0.62341(12) 0.0589(6) Uani 1 1 d . . . . .
C19 C 0.37489(13) -0.0697(4) 0.59752(14) 0.0651(7) Uani 1 1 d . . . . .
C20 C 0.33584(14) -0.1959(4) 0.61233(17) 0.0792(8) Uani 1 1 d . . . . .
H20A H 0.352860 -0.279370 0.644697 0.095 Uiso 1 1 calc R U . . .
C21 C 0.36645(17) 0.3882(4) 0.53956(19) 0.0913(10) Uani 1 1 d . . . . .
H21A H 0.392655 0.476845 0.529273 0.137 Uiso 1 1 calc R U . . .
H21B H 0.324188 0.399985 0.510827 0.137 Uiso 1 1 calc R U . . .
H21C H 0.367025 0.406433 0.582532 0.137 Uiso 1 1 calc R U . . .
C22 C 0.3892(2) 0.1677(6) 0.46374(15) 0.1009(11) Uani 1 1 d . . . . .
H22A H 0.415494 0.255320 0.453116 0.151 Uiso 1 1 calc R U . . .
H22B H 0.403859 0.048539 0.459201 0.151 Uiso 1 1 calc R U . . .
H22C H 0.346721 0.181409 0.435649 0.151 Uiso 1 1 calc R U . . .
C23 C 0.56221(14) -0.2987(4) 0.67990(14) 0.0696(7) Uani 1 1 d . . . . .
H23A H 0.518787 -0.317867 0.655570 0.104 Uiso 1 1 calc R U . . .
H23B H 0.586929 -0.303066 0.652059 0.104 Uiso 1 1 calc R U . . .
H23C H 0.576095 -0.391217 0.711730 0.104 Uiso 1 1 calc R U . . .
C24 C 0.53557(15) -0.1006(4) 0.76297(14) 0.0728(7) Uani 1 1 d . . . . .
H24A H 0.491125 -0.112254 0.741851 0.109 Uiso 1 1 calc R U . . .
H24B H 0.549982 -0.196687 0.793295 0.109 Uiso 1 1 calc R U . . .
H24C H 0.544345 0.013323 0.784692 0.109 Uiso 1 1 calc R U . . .
C25 C 0.69406(13) 0.2871(4) 0.67123(15) 0.0692(7) Uani 1 1 d . . . . .
C26 C 0.71006(15) 0.4427(4) 0.70630(17) 0.0783(8) Uani 1 1 d . . . . .
H26A H 0.694550 0.464020 0.739586 0.094 Uiso 1 1 calc R U . . .
C27 C 0.74897(16) 0.5675(4) 0.69251(19) 0.0849(9) Uani 1 1 d . . . . .
H27A H 0.759272 0.672945 0.716405 0.102 Uiso 1 1 calc R U . . .
C28 C 0.77306(14) 0.5376(4) 0.64322(17) 0.0772(8) Uani 1 1 d . . . . .
C29 C 0.75655(16) 0.3806(5) 0.60851(17) 0.0846(9) Uani 1 1 d . . . . .
H29A H 0.771795 0.359080 0.575050 0.102 Uiso 1 1 calc R U . . .
C30 C 0.71789(16) 0.2547(5) 0.62235(17) 0.0820(8) Uani 1 1 d . . . . .
H30A H 0.707880 0.148460 0.598894 0.098 Uiso 1 1 calc R U . . .
C31 C 0.81571(15) 0.6738(5) 0.62924(19) 0.0871(10) Uani 1 1 d . . . . .
C32 C 0.83462(15) 0.8256(5) 0.6630(2) 0.0940(11) Uani 1 1 d . . . . .
H32A H 0.819918 0.851448 0.696542 0.113 Uiso 1 1 calc R U . . .
C33 C 0.87528(15) 0.9440(6) 0.6491(2) 0.1024(13) Uani 1 1 d . . . . .
C34 C 0.87618(16) 0.7553(7) 0.5676(2) 0.1039(13) Uani 1 1 d . . . . .
C35 C 0.89933(17) 0.7125(8) 0.5149(3) 0.1151(14) Uani 1 1 d . . . . .
C36 C 0.9249(2) 0.8449(10) 0.4869(3) 0.158(2) Uani 1 1 d . . . . .
H36A H 0.926787 0.964325 0.500289 0.189 Uiso 1 1 calc R U . . .
C37 C 0.9479(3) 0.7939(15) 0.4378(4) 0.180(3) Uani 1 1 d . . . . .
H37A H 0.965389 0.882312 0.419150 0.217 Uiso 1 1 calc R U . . .
C38 C 0.9456(3) 0.6192(17) 0.4159(3) 0.179(4) Uani 1 1 d . . . . .
H38A H 0.961261 0.587318 0.383514 0.215 Uiso 1 1 calc R U . . .
C39 C 0.9190(3) 0.4958(12) 0.4449(3) 0.156(2) Uani 1 1 d . . . . .
H39A H 0.916210 0.376201 0.431530 0.187 Uiso 1 1 calc R U . . .
C40 C 0.8964(2) 0.5408(10) 0.4925(2) 0.1332(18) Uani 1 1 d . . . . .
H40A H 0.878318 0.451558 0.510317 0.160 Uiso 1 1 calc R U . . .
C41 C 0.89869(15) 1.1109(6) 0.6861(2) 0.1027(13) Uani 1 1 d . . . . .
C42 C 0.92394(17) 1.2489(6) 0.6597(3) 0.1161(15) Uani 1 1 d . . . . .
H42A H 0.926360 1.236822 0.618908 0.139 Uiso 1 1 calc R U . . .
C43 C 0.94535(19) 1.4037(8) 0.6945(4) 0.1322(19) Uani 1 1 d . . . . .
H43A H 0.962037 1.495622 0.676497 0.159 Uiso 1 1 calc R U . . .
C44 C 0.9428(2) 1.4261(9) 0.7547(4) 0.146(2) Uani 1 1 d . . . . .
H44A H 0.957727 1.531610 0.777297 0.175 Uiso 1 1 calc R U . . .
C45 C 0.9182(3) 1.2925(9) 0.7810(3) 0.154(2) Uani 1 1 d . . . . .
H45A H 0.916073 1.306159 0.821859 0.185 Uiso 1 1 calc R U . . .
C46 C 0.8964(2) 1.1370(8) 0.7472(3) 0.1321(18) Uani 1 1 d . . . . .
H46A H 0.879609 1.046661 0.765811 0.159 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 C19 1.387(4) . ?
N1 C18 1.393(3) . ?
N1 H1A 0.8600 . ?
N2 C10 1.396(4) . ?
N2 C9 1.407(4) . ?
N2 C25 1.440(4) . ?
N3 C31 1.337(5) . ?
N3 C34 1.362(5) . ?
N4 C34 1.331(6) . ?
N4 C33 1.354(6) . ?
C1 C2 1.370(5) . ?
C1 C20 1.376(5) . ?
C1 H1B 0.9300 . ?
C2 C3 1.384(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.394(4) . ?
C3 H3B 0.9300 . ?
C4 C19 1.397(4) . ?
C4 C5 1.514(4) . ?
C5 C6 1.529(4) . ?
C5 C22 1.541(4) . ?
C5 C21 1.552(4) . ?
C6 C7 1.383(4) . ?
C6 C18 1.404(4) . ?
C7 C8 1.365(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.403(4) . ?
C8 H8A 0.9300 . ?
C9 C17 1.400(4) . ?
C10 C15 1.395(4) . ?
C10 C11 1.398(4) . ?
C11 C12 1.374(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.366(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.369(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.404(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.530(4) . ?
C16 C17 1.535(4) . ?
C16 C24 1.556(4) . ?
C16 C23 1.557(4) . ?
C17 C18 1.422(4) . ?
C19 C20 1.396(4) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.371(4) . ?
C25 C30 1.382(4) . ?
C26 C27 1.377(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.391(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.377(5) . ?
C28 C31 1.496(4) . ?
C29 C30 1.379(5) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.341(6) . ?
C32 C33 1.376(5) . ?
C32 H32A 0.9300 . ?
C33 C41 1.482(7) . ?
C34 C35 1.466(7) . ?
C35 C40 1.359(8) . ?
C35 C36 1.384(7) . ?
C36 C37 1.406(10) . ?
C36 H36A 0.9300 . ?
C37 C38 1.378(11) . ?
C37 H37A 0.9300 . ?
C38 C39 1.367(10) . ?
C38 H38A 0.9300 . ?
C39 C40 1.359(8) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.390(5) . ?
C41 C46 1.390(7) . ?
C42 C43 1.378(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.367(8) . ?
C43 H43A 0.9300 . ?
C44 C45 1.359(8) . ?
C44 H44A 0.9300 . ?
C45 C46 1.374(8) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?

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
C19 N1 C18 124.8(2) . . ?
C19 N1 H1A 117.6 . . ?
C18 N1 H1A 117.6 . . ?
C10 N2 C9 122.3(2) . . ?
C10 N2 C25 118.6(2) . . ?
C9 N2 C25 119.1(2) . . ?
C31 N3 C34 117.5(4) . . ?
C34 N4 C33 117.2(3) . . ?
C2 C1 C20 120.3(3) . . ?
C2 C1 H1B 119.8 . . ?
C20 C1 H1B 119.8 . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 C4 122.5(3) . . ?
C2 C3 H3B 118.7 . . ?
C4 C3 H3B 118.7 . . ?
C3 C4 C19 117.1(3) . . ?
C3 C4 C5 121.8(3) . . ?
C19 C4 C5 121.0(3) . . ?
C4 C5 C6 112.3(2) . . ?
C4 C5 C22 109.1(3) . . ?
C6 C5 C22 108.3(3) . . ?
C4 C5 C21 109.1(2) . . ?
C6 C5 C21 109.1(2) . . ?
C22 C5 C21 108.9(3) . . ?
C7 C6 C18 116.5(2) . . ?
C7 C6 C5 119.6(2) . . ?
C18 C6 C5 123.9(2) . . ?
C8 C7 C6 123.2(3) . . ?
C8 C7 H7A 118.4 . . ?
C6 C7 H7A 118.4 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C17 C9 C8 120.2(2) . . ?
C17 C9 N2 121.3(2) . . ?
C8 C9 N2 118.5(2) . . ?
C15 C10 N2 119.8(3) . . ?
C15 C10 C11 119.6(3) . . ?
N2 C10 C11 120.6(3) . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C13 C14 C15 122.4(3) . . ?
C13 C14 H14A 118.8 . . ?
C15 C14 H14A 118.8 . . ?
C10 C15 C14 117.6(3) . . ?
C10 C15 C16 123.2(2) . . ?
C14 C15 C16 119.2(3) . . ?
C15 C16 C17 112.0(2) . . ?
C15 C16 C24 106.0(2) . . ?
C17 C16 C24 111.2(2) . . ?
C15 C16 C23 106.1(2) . . ?
C17 C16 C23 109.5(2) . . ?
C24 C16 C23 112.0(2) . . ?
C9 C17 C18 117.4(2) . . ?
C9 C17 C16 121.1(2) . . ?
C18 C17 C16 121.5(2) . . ?
N1 C18 C6 117.0(2) . . ?
N1 C18 C17 120.3(2) . . ?
C6 C18 C17 122.7(2) . . ?
N1 C19 C20 118.8(3) . . ?
N1 C19 C4 120.8(2) . . ?
C20 C19 C4 120.4(3) . . ?
C1 C20 C19 120.5(3) . . ?
C1 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C22 H22A 109.5 . . ?
C5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.7(3) . . ?
C26 C25 N2 120.2(3) . . ?
C30 C25 N2 120.1(3) . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C29 C28 C27 118.2(3) . . ?
C29 C28 C31 121.8(3) . . ?
C27 C28 C31 120.0(3) . . ?
C28 C29 C30 121.3(3) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C29 C30 C25 119.7(3) . . ?
C29 C30 H30A 120.1 . . ?
C25 C30 H30A 120.1 . . ?
N3 C31 C32 119.9(3) . . ?
N3 C31 C28 116.2(4) . . ?
C32 C31 C28 123.9(4) . . ?
C31 C32 C33 121.4(4) . . ?
C31 C32 H32A 119.3 . . ?
C33 C32 H32A 119.3 . . ?
N4 C33 C32 119.3(5) . . ?
N4 C33 C41 117.4(3) . . ?
C32 C33 C41 123.3(4) . . ?
N4 C34 N3 124.6(4) . . ?
N4 C34 C35 117.7(4) . . ?
N3 C34 C35 117.6(5) . . ?
C40 C35 C36 118.5(6) . . ?
C40 C35 C34 120.5(5) . . ?
C36 C35 C34 121.1(6) . . ?
C35 C36 C37 118.2(7) . . ?
C35 C36 H36A 120.9 . . ?
C37 C36 H36A 120.9 . . ?
C38 C37 C36 123.1(7) . . ?
C38 C37 H37A 118.4 . . ?
C36 C37 H37A 118.4 . . ?
C39 C38 C37 115.6(7) . . ?
C39 C38 H38A 122.2 . . ?
C37 C38 H38A 122.2 . . ?
C40 C39 C38 122.6(8) . . ?
C40 C39 H39A 118.7 . . ?
C38 C39 H39A 118.7 . . ?
C39 C40 C35 121.9(7) . . ?
C39 C40 H40A 119.0 . . ?
C35 C40 H40A 119.0 . . ?
C42 C41 C46 117.5(5) . . ?
C42 C41 C33 120.0(5) . . ?
C46 C41 C33 122.5(4) . . ?
C43 C42 C41 119.5(5) . . ?
C43 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
C44 C43 C42 122.0(5) . . ?
C44 C43 H43A 119.0 . . ?
C42 C43 H43A 119.0 . . ?
C45 C44 C43 119.2(6) . . ?
C45 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
C44 C45 C46 119.9(7) . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C45 C46 C41 121.9(5) . . ?
C45 C46 H46A 119.0 . . ?
C41 C46 H46A 119.0 . . ?

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
C20 C1 C2 C3 -1.1(5) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C19 -0.2(5) . . . . ?
C2 C3 C4 C5 179.6(3) . . . . ?
C3 C4 C5 C6 177.7(3) . . . . ?
C19 C4 C5 C6 -2.6(4) . . . . ?
C3 C4 C5 C22 -62.2(4) . . . . ?
C19 C4 C5 C22 117.5(3) . . . . ?
C3 C4 C5 C21 56.7(4) . . . . ?
C19 C4 C5 C21 -123.6(3) . . . . ?
C4 C5 C6 C7 -177.7(2) . . . . ?
C22 C5 C6 C7 61.8(4) . . . . ?
C21 C5 C6 C7 -56.7(3) . . . . ?
C4 C5 C6 C18 3.7(4) . . . . ?
C22 C5 C6 C18 -116.8(3) . . . . ?
C21 C5 C6 C18 124.8(3) . . . . ?
C18 C6 C7 C8 1.1(4) . . . . ?
C5 C6 C7 C8 -177.6(3) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C7 C8 C9 C17 -1.1(4) . . . . ?
C7 C8 C9 N2 179.1(3) . . . . ?
C10 N2 C9 C17 -4.4(4) . . . . ?
C25 N2 C9 C17 178.7(2) . . . . ?
C10 N2 C9 C8 175.4(3) . . . . ?
C25 N2 C9 C8 -1.4(4) . . . . ?
C9 N2 C10 C15 3.3(4) . . . . ?
C25 N2 C10 C15 -179.8(2) . . . . ?
C9 N2 C10 C11 -176.6(3) . . . . ?
C25 N2 C10 C11 0.3(4) . . . . ?
C15 C10 C11 C12 0.0(5) . . . . ?
N2 C10 C11 C12 179.9(3) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
N2 C10 C15 C14 -179.7(3) . . . . ?
C11 C10 C15 C14 0.1(4) . . . . ?
N2 C10 C15 C16 1.9(4) . . . . ?
C11 C10 C15 C16 -178.2(3) . . . . ?
C13 C14 C15 C10 -0.6(4) . . . . ?
C13 C14 C15 C16 177.8(3) . . . . ?
C10 C15 C16 C17 -5.5(3) . . . . ?
C14 C15 C16 C17 176.2(2) . . . . ?
C10 C15 C16 C24 -126.9(3) . . . . ?
C14 C15 C16 C24 54.8(3) . . . . ?
C10 C15 C16 C23 113.9(3) . . . . ?
C14 C15 C16 C23 -64.4(3) . . . . ?
C8 C9 C17 C18 2.0(4) . . . . ?
N2 C9 C17 C18 -178.2(2) . . . . ?
C8 C9 C17 C16 -179.7(2) . . . . ?
N2 C9 C17 C16 0.1(4) . . . . ?
C15 C16 C17 C9 4.4(3) . . . . ?
C24 C16 C17 C9 122.7(3) . . . . ?
C23 C16 C17 C9 -113.0(3) . . . . ?
C15 C16 C17 C18 -177.4(2) . . . . ?
C24 C16 C17 C18 -59.0(3) . . . . ?
C23 C16 C17 C18 65.2(3) . . . . ?
C19 N1 C18 C6 -1.4(4) . . . . ?
C19 N1 C18 C17 178.1(3) . . . . ?
C7 C6 C18 N1 179.5(2) . . . . ?
C5 C6 C18 N1 -1.9(4) . . . . ?
C7 C6 C18 C17 0.0(4) . . . . ?
C5 C6 C18 C17 178.6(2) . . . . ?
C9 C17 C18 N1 179.0(2) . . . . ?
C16 C17 C18 N1 0.7(4) . . . . ?
C9 C17 C18 C6 -1.5(4) . . . . ?
C16 C17 C18 C6 -179.8(2) . . . . ?
C18 N1 C19 C20 -177.3(3) . . . . ?
C18 N1 C19 C4 2.5(4) . . . . ?
C3 C4 C19 N1 179.5(3) . . . . ?
C5 C4 C19 N1 -0.2(4) . . . . ?
C3 C4 C19 C20 -0.7(4) . . . . ?
C5 C4 C19 C20 179.5(3) . . . . ?
C2 C1 C20 C19 0.2(5) . . . . ?
N1 C19 C20 C1 -179.5(3) . . . . ?
C4 C19 C20 C1 0.7(5) . . . . ?
C10 N2 C25 C26 -81.3(3) . . . . ?
C9 N2 C25 C26 95.7(4) . . . . ?
C10 N2 C25 C30 98.2(4) . . . . ?
C9 N2 C25 C30 -84.8(3) . . . . ?
C30 C25 C26 C27 0.9(5) . . . . ?
N2 C25 C26 C27 -179.7(3) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C26 C27 C28 C29 0.4(5) . . . . ?
C26 C27 C28 C31 -179.5(3) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
C31 C28 C29 C30 179.1(3) . . . . ?
C28 C29 C30 C25 1.2(5) . . . . ?
C26 C25 C30 C29 -1.2(5) . . . . ?
N2 C25 C30 C29 179.3(3) . . . . ?
C34 N3 C31 C32 0.1(5) . . . . ?
C34 N3 C31 C28 -178.7(3) . . . . ?
C29 C28 C31 N3 0.8(5) . . . . ?
C27 C28 C31 N3 -179.3(3) . . . . ?
C29 C28 C31 C32 -177.8(3) . . . . ?
C27 C28 C31 C32 2.1(5) . . . . ?
N3 C31 C32 C33 -0.4(5) . . . . ?
C28 C31 C32 C33 178.2(3) . . . . ?
C34 N4 C33 C32 -0.6(5) . . . . ?
C34 N4 C33 C41 178.5(3) . . . . ?
C31 C32 C33 N4 0.7(5) . . . . ?
C31 C32 C33 C41 -178.4(3) . . . . ?
C33 N4 C34 N3 0.4(5) . . . . ?
C33 N4 C34 C35 -178.9(3) . . . . ?
C31 N3 C34 N4 -0.1(5) . . . . ?
C31 N3 C34 C35 179.2(3) . . . . ?
N4 C34 C35 C40 160.7(4) . . . . ?
N3 C34 C35 C40 -18.7(6) . . . . ?
N4 C34 C35 C36 -19.1(6) . . . . ?
N3 C34 C35 C36 161.6(4) . . . . ?
C40 C35 C36 C37 -1.5(8) . . . . ?
C34 C35 C36 C37 178.2(5) . . . . ?
C35 C36 C37 C38 0.6(11) . . . . ?
C36 C37 C38 C39 0.4(11) . . . . ?
C37 C38 C39 C40 -0.4(10) . . . . ?
C38 C39 C40 C35 -0.6(8) . . . . ?
C36 C35 C40 C39 1.6(7) . . . . ?
C34 C35 C40 C39 -178.2(4) . . . . ?
N4 C33 C41 C42 19.7(5) . . . . ?
C32 C33 C41 C42 -161.1(3) . . . . ?
N4 C33 C41 C46 -160.5(4) . . . . ?
C32 C33 C41 C46 18.6(6) . . . . ?
C46 C41 C42 C43 0.0(6) . . . . ?
C33 C41 C42 C43 179.8(4) . . . . ?
C41 C42 C43 C44 0.2(7) . . . . ?
C42 C43 C44 C45 -0.3(8) . . . . ?
C43 C44 C45 C46 0.2(9) . . . . ?
C44 C45 C46 C41 0.1(9) . . . . ?
C42 C41 C46 C45 -0.1(7) . . . . ?
C33 C41 C46 C45 -179.9(5) . . . . ?

_refine_diff_density_max         0.219
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_633
_database_code_depnum_ccdc_archive 'CCDC 1970656'
loop_
_audit_author_name
_audit_author_address
'Yang Zou'
;Shenzhen University
China
;
_audit_update_record             
;
2019-12-08 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H37 N5'
_chemical_formula_sum            'C45 H37 N5'
_chemical_formula_weight         647.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0216(6)
_cell_length_b                   15.6695(16)
_cell_length_c                   18.6718(19)
_cell_angle_alpha                99.624(4)
_cell_angle_beta                 90.210(4)
_cell_angle_gamma                95.366(4)
_cell_volume                     1729.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9767
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      68.14

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.571
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6453
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43256
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.400
_diffrn_reflns_theta_max         68.434
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6324
_reflns_number_gt                4835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²+0.3810P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6324
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.1215(2) 0.31934(10) 0.24435(7) 0.0564(4) Uani 1 1 d . . . . .
H1A H -0.028616 0.294841 0.214602 0.068 Uiso 1 1 calc R U . . .
N2 N 0.1467(3) 0.18672(10) 0.44304(7) 0.0595(4) Uani 1 1 d . . . . .
N3 N 0.1949(2) 0.18398(9) 0.78774(7) 0.0534(4) Uani 1 1 d . . . . .
N4 N 0.4387(2) 0.24054(9) 0.88789(7) 0.0552(4) Uani 1 1 d . . . . .
N5 N 0.5262(2) 0.27277(9) 0.77129(7) 0.0538(4) Uani 1 1 d . . . . .
C1 C -0.5179(3) 0.37736(12) 0.11591(10) 0.0617(5) Uani 1 1 d . . . . .
H1B H -0.559029 0.362193 0.067051 0.074 Uiso 1 1 calc R U . . .
C2 C -0.6277(3) 0.43804(13) 0.16080(11) 0.0657(5) Uani 1 1 d . . . . .
H2A H -0.744323 0.463498 0.142552 0.079 Uiso 1 1 calc R U . . .
C3 C -0.5633(3) 0.46083(12) 0.23307(10) 0.0595(5) Uani 1 1 d . . . . .
H3B H -0.637273 0.502409 0.262726 0.071 Uiso 1 1 calc R U . . .
C4 C -0.3917(3) 0.42376(10) 0.26305(9) 0.0473(4) Uani 1 1 d . . . . .
C5 C -0.3046(3) 0.45245(11) 0.34072(9) 0.0513(4) Uani 1 1 d . . . . .
C6 C -0.1926(3) 0.37890(10) 0.36712(8) 0.0476(4) Uani 1 1 d . . . . .
C7 C -0.1626(3) 0.37705(12) 0.44031(9) 0.0583(5) Uani 1 1 d . . . . .
H7A H -0.221215 0.419101 0.474192 0.070 Uiso 1 1 calc R U . . .
C8 C -0.0490(3) 0.31517(12) 0.46442(9) 0.0614(5) Uani 1 1 d . . . . .
H8A H -0.029747 0.316630 0.514065 0.074 Uiso 1 1 calc R U . . .
C9 C 0.0378(3) 0.25006(10) 0.41543(8) 0.0487(4) Uani 1 1 d . . . . .
C10 C 0.2378(3) 0.11897(11) 0.39752(9) 0.0531(4) Uani 1 1 d . . . . .
C11 C 0.3500(4) 0.05811(14) 0.42673(11) 0.0772(6) Uani 1 1 d . . . . .
H11A H 0.363984 0.062942 0.476897 0.093 Uiso 1 1 calc R U . . .
C12 C 0.4398(4) -0.00850(13) 0.38279(12) 0.0800(6) Uani 1 1 d . . . . .
H12A H 0.515688 -0.047806 0.403278 0.096 Uiso 1 1 calc R U . . .
C13 C 0.4182(4) -0.01739(12) 0.30891(11) 0.0710(6) Uani 1 1 d . . . . .
H13A H 0.477738 -0.062717 0.278805 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3068(3) 0.04191(11) 0.28005(10) 0.0593(5) Uani 1 1 d . . . . .
H14A H 0.291944 0.035627 0.229799 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2149(3) 0.11110(10) 0.32270(8) 0.0462(4) Uani 1 1 d . . . . .
C16 C 0.1008(3) 0.17526(10) 0.28525(8) 0.0435(4) Uani 1 1 d . . . . .
C17 C 0.0134(2) 0.24803(10) 0.34051(8) 0.0433(4) Uani 1 1 d . . . . .
C18 C -0.0982(3) 0.31488(10) 0.31803(8) 0.0447(4) Uani 1 1 d . . . . .
C19 C -0.2864(3) 0.36120(10) 0.21685(8) 0.0469(4) Uani 1 1 d . . . . .
C20 C -0.3472(3) 0.33925(11) 0.14364(9) 0.0537(4) Uani 1 1 d . . . . .
H20A H -0.272224 0.298637 0.113305 0.064 Uiso 1 1 calc R U . . .
C21 C -0.1258(4) 0.53000(12) 0.34077(11) 0.0732(6) Uani 1 1 d . . . . .
H21A H -0.067446 0.549643 0.389245 0.110 Uiso 1 1 calc R U . . .
H21B H -0.007058 0.511971 0.309315 0.110 Uiso 1 1 calc R U . . .
H21C H -0.191926 0.576546 0.323796 0.110 Uiso 1 1 calc R U . . .
C22 C -0.4922(4) 0.48219(18) 0.39183(11) 0.0888(8) Uani 1 1 d . . . . .
H22A H -0.432764 0.499897 0.440376 0.133 Uiso 1 1 calc R U . . .
H22B H -0.554467 0.530245 0.376007 0.133 Uiso 1 1 calc R U . . .
H22C H -0.606422 0.434991 0.391026 0.133 Uiso 1 1 calc R U . . .
C23 C 0.2806(3) 0.21342(12) 0.23706(10) 0.0585(5) Uani 1 1 d . . . . .
H23A H 0.217798 0.254507 0.212000 0.088 Uiso 1 1 calc R U . . .
H23B H 0.404433 0.242077 0.267068 0.088 Uiso 1 1 calc R U . . .
H23C H 0.330964 0.167280 0.202285 0.088 Uiso 1 1 calc R U . . .
C24 C -0.0970(3) 0.12230(12) 0.23965(10) 0.0620(5) Uani 1 1 d . . . . .
H24A H -0.173906 0.160318 0.215043 0.093 Uiso 1 1 calc R U . . .
H24B H -0.041582 0.077721 0.204530 0.093 Uiso 1 1 calc R U . . .
H24C H -0.198127 0.096077 0.271134 0.093 Uiso 1 1 calc R U . . .
C25 C 0.1910(3) 0.19720(11) 0.52000(9) 0.0558(4) Uani 1 1 d . . . . .
C26 C 0.0416(3) 0.16116(13) 0.56452(10) 0.0666(5) Uani 1 1 d . . . . .
H26A H -0.090732 0.130620 0.545051 0.080 Uiso 1 1 calc R U . . .
C27 C 0.0875(3) 0.17012(13) 0.63843(10) 0.0646(5) Uani 1 1 d . . . . .
H27A H -0.014168 0.145451 0.668275 0.078 Uiso 1 1 calc R U . . .
C28 C 0.2842(3) 0.21571(11) 0.66801(9) 0.0514(4) Uani 1 1 d . . . . .
C29 C 0.4340(3) 0.25160(12) 0.62244(9) 0.0580(4) Uani 1 1 d . . . . .
H29A H 0.566974 0.281979 0.641563 0.070 Uiso 1 1 calc R U . . .
C30 C 0.3873(3) 0.24258(12) 0.54859(9) 0.0606(5) Uani 1 1 d . . . . .
H30A H 0.488207 0.267107 0.518455 0.073 Uiso 1 1 calc R U . . .
C31 C 0.3378(3) 0.22462(10) 0.74667(8) 0.0493(4) Uani 1 1 d . . . . .
C32 C 0.2523(3) 0.19496(10) 0.85833(9) 0.0503(4) Uani 1 1 d . . . . .
C33 C 0.5700(3) 0.27809(11) 0.84228(9) 0.0509(4) Uani 1 1 d . . . . .
C34 C 0.7781(3) 0.32929(11) 0.87240(9) 0.0516(4) Uani 1 1 d . . . . .
C35 C 0.8275(3) 0.33959(13) 0.94614(10) 0.0626(5) Uani 1 1 d . . . . .
H35A H 0.729094 0.314463 0.976656 0.075 Uiso 1 1 calc R U . . .
C36 C 1.0220(4) 0.38693(14) 0.97442(11) 0.0724(6) Uani 1 1 d . . . . .
H36A H 1.053834 0.393783 1.023940 0.087 Uiso 1 1 calc R U . . .
C37 C 1.1689(4) 0.42402(13) 0.92970(12) 0.0731(6) Uani 1 1 d . . . . .
H37A H 1.299880 0.455793 0.949043 0.088 Uiso 1 1 calc R U . . .
C38 C 1.1227(3) 0.41429(13) 0.85637(12) 0.0697(5) Uani 1 1 d . . . . .
H38A H 1.222159 0.439498 0.826200 0.084 Uiso 1 1 calc R U . . .
C39 C 0.9279(3) 0.36693(12) 0.82766(10) 0.0616(5) Uani 1 1 d . . . . .
H39A H 0.896992 0.360241 0.778086 0.074 Uiso 1 1 calc R U . . .
C40 C 0.0983(3) 0.15474(11) 0.90736(9) 0.0549(4) Uani 1 1 d . . . . .
C41 C 0.1538(4) 0.16044(14) 0.98044(10) 0.0726(6) Uani 1 1 d . . . . .
H41A H 0.291899 0.187143 0.998337 0.087 Uiso 1 1 calc R U . . .
C42 C 0.0041(5) 0.12653(17) 1.02637(12) 0.0917(7) Uani 1 1 d . . . . .
H42A H 0.042184 0.130401 1.075200 0.110 Uiso 1 1 calc R U . . .
C43 C -0.2012(5) 0.08699(17) 1.00070(14) 0.0924(7) Uani 1 1 d . . . . .
H43A H -0.301738 0.064629 1.032108 0.111 Uiso 1 1 calc R U . . .
C44 C -0.2565(4) 0.08075(15) 0.92880(13) 0.0825(6) Uani 1 1 d . . . . .
H44A H -0.394953 0.053973 0.911287 0.099 Uiso 1 1 calc R U . . .
C45 C -0.1078(3) 0.11401(12) 0.88212(11) 0.0656(5) Uani 1 1 d . . . . .
H45A H -0.146346 0.109019 0.833218 0.079 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 C19 1.3824(19) . ?
N1 C18 1.396(2) . ?
N1 H1A 0.8600 . ?
N2 C10 1.400(2) . ?
N2 C9 1.404(2) . ?
N2 C25 1.440(2) . ?
N3 C32 1.340(2) . ?
N3 C31 1.342(2) . ?
N4 C33 1.335(2) . ?
N4 C32 1.337(2) . ?
N5 C31 1.337(2) . ?
N5 C33 1.338(2) . ?
C1 C20 1.377(2) . ?
C1 C2 1.378(3) . ?
C1 H1B 0.9300 . ?
C2 C3 1.381(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.391(2) . ?
C3 H3B 0.9300 . ?
C4 C19 1.394(2) . ?
C4 C5 1.521(2) . ?
C5 C6 1.536(2) . ?
C5 C22 1.537(2) . ?
C5 C21 1.546(3) . ?
C6 C7 1.383(2) . ?
C6 C18 1.404(2) . ?
C7 C8 1.370(2) . ?
C7 H7A 0.9300 . ?
C8 C9 1.394(2) . ?
C8 H8A 0.9300 . ?
C9 C17 1.401(2) . ?
C10 C15 1.387(2) . ?
C10 C11 1.398(2) . ?
C11 C12 1.370(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.368(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.373(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.394(2) . ?
C14 H14A 0.9300 . ?
C15 C16 1.528(2) . ?
C16 C17 1.538(2) . ?
C16 C24 1.550(2) . ?
C16 C23 1.551(2) . ?
C17 C18 1.415(2) . ?
C19 C20 1.392(2) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.374(3) . ?
C25 C30 1.378(3) . ?
C26 C27 1.388(2) . ?
C26 H26A 0.9300 . ?
C27 C28 1.387(3) . ?
C27 H27A 0.9300 . ?
C28 C29 1.387(2) . ?
C28 C31 1.483(2) . ?
C29 C30 1.387(2) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C32 C40 1.478(2) . ?
C33 C34 1.479(2) . ?
C34 C35 1.387(2) . ?
C34 C39 1.389(3) . ?
C35 C36 1.379(3) . ?
C35 H35A 0.9300 . ?
C36 C37 1.374(3) . ?
C36 H36A 0.9300 . ?
C37 C38 1.377(3) . ?
C37 H37A 0.9300 . ?
C38 C39 1.383(3) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C45 1.384(3) . ?
C40 C41 1.390(2) . ?
C41 C42 1.378(3) . ?
C41 H41A 0.9300 . ?
C42 C43 1.377(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.367(3) . ?
C43 H43A 0.9300 . ?
C44 C45 1.380(3) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?

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
C19 N1 C18 123.24(13) . . ?
C19 N1 H1A 118.4 . . ?
C18 N1 H1A 118.4 . . ?
C10 N2 C9 122.03(13) . . ?
C10 N2 C25 118.26(13) . . ?
C9 N2 C25 119.26(13) . . ?
C32 N3 C31 114.98(15) . . ?
C33 N4 C32 115.64(14) . . ?
C31 N5 C33 115.30(15) . . ?
C20 C1 C2 119.77(17) . . ?
C20 C1 H1B 120.1 . . ?
C2 C1 H1B 120.1 . . ?
C1 C2 C3 119.59(16) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C4 122.29(16) . . ?
C2 C3 H3B 118.9 . . ?
C4 C3 H3B 118.9 . . ?
C3 C4 C19 117.00(15) . . ?
C3 C4 C5 123.57(14) . . ?
C19 C4 C5 119.27(13) . . ?
C4 C5 C6 110.46(13) . . ?
C4 C5 C22 111.20(15) . . ?
C6 C5 C22 110.71(15) . . ?
C4 C5 C21 107.50(14) . . ?
C6 C5 C21 108.06(14) . . ?
C22 C5 C21 108.79(17) . . ?
C7 C6 C18 116.94(14) . . ?
C7 C6 C5 121.56(14) . . ?
C18 C6 C5 121.26(14) . . ?
C8 C7 C6 122.02(15) . . ?
C8 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
C7 C8 C9 120.79(15) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
C8 C9 C17 120.19(15) . . ?
C8 C9 N2 118.46(14) . . ?
C17 C9 N2 121.35(14) . . ?
C15 C10 C11 119.31(16) . . ?
C15 C10 N2 120.04(14) . . ?
C11 C10 N2 120.64(15) . . ?
C12 C11 C10 121.21(18) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C13 C12 C11 120.24(18) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 118.71(18) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
C13 C14 C15 122.93(17) . . ?
C13 C14 H14A 118.5 . . ?
C15 C14 H14A 118.5 . . ?
C10 C15 C14 117.59(15) . . ?
C10 C15 C16 123.49(14) . . ?
C14 C15 C16 118.89(14) . . ?
C15 C16 C17 111.75(12) . . ?
C15 C16 C24 106.67(13) . . ?
C17 C16 C24 109.71(13) . . ?
C15 C16 C23 105.77(13) . . ?
C17 C16 C23 110.62(13) . . ?
C24 C16 C23 112.22(14) . . ?
C9 C17 C18 117.14(14) . . ?
C9 C17 C16 121.29(13) . . ?
C18 C17 C16 121.57(13) . . ?
N1 C18 C6 116.56(14) . . ?
N1 C18 C17 120.59(13) . . ?
C6 C18 C17 122.85(14) . . ?
N1 C19 C20 119.42(14) . . ?
N1 C19 C4 119.57(14) . . ?
C20 C19 C4 121.00(14) . . ?
C1 C20 C19 120.31(16) . . ?
C1 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C22 H22A 109.5 . . ?
C5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.09(16) . . ?
C26 C25 N2 120.57(17) . . ?
C30 C25 N2 119.32(17) . . ?
C25 C26 C27 120.26(18) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C28 C27 C26 120.30(18) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C29 118.89(16) . . ?
C27 C28 C31 121.05(16) . . ?
C29 C28 C31 120.04(16) . . ?
C28 C29 C30 120.59(17) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
C25 C30 C29 119.87(17) . . ?
C25 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
N5 C31 N3 124.87(15) . . ?
N5 C31 C28 117.21(15) . . ?
N3 C31 C28 117.92(15) . . ?
N4 C32 N3 124.61(16) . . ?
N4 C32 C40 117.43(14) . . ?
N3 C32 C40 117.96(16) . . ?
N4 C33 N5 124.57(16) . . ?
N4 C33 C34 117.68(14) . . ?
N5 C33 C34 117.75(16) . . ?
C35 C34 C39 118.98(17) . . ?
C35 C34 C33 120.10(17) . . ?
C39 C34 C33 120.91(15) . . ?
C36 C35 C34 120.31(19) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C37 C36 C35 120.26(19) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C37 C38 C39 119.8(2) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C38 C39 C34 120.42(18) . . ?
C38 C39 H39A 119.8 . . ?
C34 C39 H39A 119.8 . . ?
C45 C40 C41 118.73(18) . . ?
C45 C40 C32 120.66(16) . . ?
C41 C40 C32 120.55(18) . . ?
C42 C41 C40 120.0(2) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42A 119.7 . . ?
C41 C42 H42A 119.7 . . ?
C44 C43 C42 119.7(2) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C45 120.3(2) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C44 C45 C40 120.64(19) . . ?
C44 C45 H45A 119.7 . . ?
C40 C45 H45A 119.7 . . ?

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
C20 C1 C2 C3 0.8(3) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C3 C4 C19 -0.5(3) . . . . ?
C2 C3 C4 C5 174.98(18) . . . . ?
C3 C4 C5 C6 156.52(16) . . . . ?
C19 C4 C5 C6 -28.1(2) . . . . ?
C3 C4 C5 C22 33.2(2) . . . . ?
C19 C4 C5 C22 -151.43(17) . . . . ?
C3 C4 C5 C21 -85.8(2) . . . . ?
C19 C4 C5 C21 89.59(18) . . . . ?
C4 C5 C6 C7 -159.53(16) . . . . ?
C22 C5 C6 C7 -35.9(2) . . . . ?
C21 C5 C6 C7 83.1(2) . . . . ?
C4 C5 C6 C18 26.3(2) . . . . ?
C22 C5 C6 C18 149.91(17) . . . . ?
C21 C5 C6 C18 -91.05(19) . . . . ?
C18 C6 C7 C8 -0.9(3) . . . . ?
C5 C6 C7 C8 -175.34(17) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C17 1.2(3) . . . . ?
C7 C8 C9 N2 -178.07(18) . . . . ?
C10 N2 C9 C8 179.75(17) . . . . ?
C25 N2 C9 C8 -8.1(3) . . . . ?
C10 N2 C9 C17 0.5(3) . . . . ?
C25 N2 C9 C17 172.67(16) . . . . ?
C9 N2 C10 C15 -2.3(3) . . . . ?
C25 N2 C10 C15 -174.55(16) . . . . ?
C9 N2 C10 C11 178.42(19) . . . . ?
C25 N2 C10 C11 6.2(3) . . . . ?
C15 C10 C11 C12 0.7(3) . . . . ?
N2 C10 C11 C12 180.0(2) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C11 C10 C15 C14 -0.1(3) . . . . ?
N2 C10 C15 C14 -179.32(16) . . . . ?
C11 C10 C15 C16 -178.39(17) . . . . ?
N2 C10 C15 C16 2.4(3) . . . . ?
C13 C14 C15 C10 -0.4(3) . . . . ?
C13 C14 C15 C16 178.02(18) . . . . ?
C10 C15 C16 C17 -0.6(2) . . . . ?
C14 C15 C16 C17 -178.94(14) . . . . ?
C10 C15 C16 C24 -120.54(17) . . . . ?
C14 C15 C16 C24 61.16(19) . . . . ?
C10 C15 C16 C23 119.80(17) . . . . ?
C14 C15 C16 C23 -58.50(19) . . . . ?
C8 C9 C17 C18 1.0(2) . . . . ?
N2 C9 C17 C18 -179.81(15) . . . . ?
C8 C9 C17 C16 -177.96(16) . . . . ?
N2 C9 C17 C16 1.2(2) . . . . ?
C15 C16 C17 C9 -1.1(2) . . . . ?
C24 C16 C17 C9 116.95(17) . . . . ?
C23 C16 C17 C9 -118.71(16) . . . . ?
C15 C16 C17 C18 179.95(14) . . . . ?
C24 C16 C17 C18 -61.95(19) . . . . ?
C23 C16 C17 C18 62.38(19) . . . . ?
C19 N1 C18 C6 -22.3(2) . . . . ?
C19 N1 C18 C17 156.99(16) . . . . ?
C7 C6 C18 N1 -177.49(16) . . . . ?
C5 C6 C18 N1 -3.0(2) . . . . ?
C7 C6 C18 C17 3.2(2) . . . . ?
C5 C6 C18 C17 177.64(15) . . . . ?
C9 C17 C18 N1 177.48(15) . . . . ?
C16 C17 C18 N1 -3.6(2) . . . . ?
C9 C17 C18 C6 -3.2(2) . . . . ?
C16 C17 C18 C6 175.71(14) . . . . ?
C18 N1 C19 C20 -158.47(16) . . . . ?
C18 N1 C19 C4 20.5(2) . . . . ?
C3 C4 C19 N1 -177.14(16) . . . . ?
C5 C4 C19 N1 7.2(2) . . . . ?
C3 C4 C19 C20 1.9(2) . . . . ?
C5 C4 C19 C20 -173.83(16) . . . . ?
C2 C1 C20 C19 0.5(3) . . . . ?
N1 C19 C20 C1 177.08(17) . . . . ?
C4 C19 C20 C1 -1.9(3) . . . . ?
C10 N2 C25 C26 -95.3(2) . . . . ?
C9 N2 C25 C26 92.3(2) . . . . ?
C10 N2 C25 C30 83.6(2) . . . . ?
C9 N2 C25 C30 -88.9(2) . . . . ?
C30 C25 C26 C27 -0.1(3) . . . . ?
N2 C25 C26 C27 178.77(17) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C26 C27 C28 C31 -178.90(17) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C31 C28 C29 C30 179.02(15) . . . . ?
C26 C25 C30 C29 0.2(3) . . . . ?
N2 C25 C30 C29 -178.68(15) . . . . ?
C28 C29 C30 C25 -0.4(3) . . . . ?
C33 N5 C31 N3 0.9(2) . . . . ?
C33 N5 C31 C28 -179.06(13) . . . . ?
C32 N3 C31 N5 0.4(2) . . . . ?
C32 N3 C31 C28 -179.67(13) . . . . ?
C27 C28 C31 N5 -177.17(16) . . . . ?
C29 C28 C31 N5 4.3(2) . . . . ?
C27 C28 C31 N3 2.9(2) . . . . ?
C29 C28 C31 N3 -175.66(15) . . . . ?
C33 N4 C32 N3 1.4(2) . . . . ?
C33 N4 C32 C40 -178.00(14) . . . . ?
C31 N3 C32 N4 -1.6(2) . . . . ?
C31 N3 C32 C40 177.77(14) . . . . ?
C32 N4 C33 N5 0.1(2) . . . . ?
C32 N4 C33 C34 179.96(14) . . . . ?
C31 N5 C33 N4 -1.1(2) . . . . ?
C31 N5 C33 C34 179.00(14) . . . . ?
N4 C33 C34 C35 -2.3(2) . . . . ?
N5 C33 C34 C35 177.61(15) . . . . ?
N4 C33 C34 C39 177.06(15) . . . . ?
N5 C33 C34 C39 -3.1(2) . . . . ?
C39 C34 C35 C36 0.3(3) . . . . ?
C33 C34 C35 C36 179.68(16) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C37 C38 C39 C34 0.2(3) . . . . ?
C35 C34 C39 C38 -0.3(3) . . . . ?
C33 C34 C39 C38 -179.65(15) . . . . ?
N4 C32 C40 C45 173.54(15) . . . . ?
N3 C32 C40 C45 -5.9(2) . . . . ?
N4 C32 C40 C41 -3.6(2) . . . . ?
N3 C32 C40 C41 176.96(16) . . . . ?
C45 C40 C41 C42 -0.5(3) . . . . ?
C32 C40 C41 C42 176.71(19) . . . . ?
C40 C41 C42 C43 -0.1(4) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C42 C43 C44 C45 -0.1(4) . . . . ?
C43 C44 C45 C40 -0.6(3) . . . . ?
C41 C40 C45 C44 0.9(3) . . . . ?
C32 C40 C45 C44 -176.36(17) . . . . ?

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.031

