# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2309564'
loop_
_audit_author_name
_audit_author_address
BT-IPD
;Ningbo Institute of Materials Technology and Engineering,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-08-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H32 N6'
_chemical_formula_sum            'C44 H32 N6'
_chemical_formula_weight         644.75
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.3110(13)
_cell_length_b                   11.2344(5)
_cell_length_c                   22.7693(9)
_cell_angle_alpha                90
_cell_angle_beta                 119.7060(10)
_cell_angle_gamma                90
_cell_volume                     7178.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5929
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.130
_cell_measurement_theta_min      2.369
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1107 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.6701.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34957
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         1.953
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'D8 VENTURE'
_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                4688
_reflns_number_total             7255
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.027
_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)+(0.0623P)²+3.1965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1468
_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:
 C13(H13), C10(H10), C37(H37), C11(H11), C19(H19), C29(H29), C15(H15),
 C18(H18), C16(H16), C28(H28), C25(H25), C45(H45), C26(H26), C44(H44), C31(H31),
  C39(H39), C35(H35), C42(H42), C40(H40), C32(H32), C34(H34), C41(H41), C33(H33)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
N5 N 0.30950(6) 0.10235(16) 0.56893(9) 0.0284(4) Uani 1 1 d . . . . .
N3 N 0.18749(6) 0.02312(16) 0.47691(9) 0.0334(4) Uani 1 1 d . . . . .
N4 N 0.27636(6) -0.05988(17) 0.49015(9) 0.0309(4) Uani 1 1 d . . . . .
N6 N 0.38034(6) 0.70492(17) 0.86481(9) 0.0349(4) Uani 1 1 d . . . . .
N2 N 0.23328(7) -0.30569(19) 0.38735(10) 0.0436(5) Uani 1 1 d . . . . .
C14 C 0.35914(7) 0.0844(2) 0.59096(10) 0.0277(5) Uani 1 1 d . . . . .
C9 C 0.24067(7) 0.17349(19) 0.56283(10) 0.0270(5) Uani 1 1 d . . . . .
C13 C 0.31427(7) 0.27606(19) 0.64129(10) 0.0271(5) Uani 1 1 d . . . . .
H13 H 0.347777 0.285269 0.661031 0.032 Uiso 1 1 calc R U . . .
C7 C 0.27280(7) 0.0326(2) 0.52381(10) 0.0282(5) Uani 1 1 d . . . . .
C12 C 0.28805(7) 0.35084(19) 0.65989(10) 0.0267(5) Uani 1 1 d . . . . .
C10 C 0.21466(7) 0.24802(19) 0.58187(11) 0.0303(5) Uani 1 1 d . . . . .
H10 H 0.181154 0.238794 0.562179 0.036 Uiso 1 1 calc R U . . .
C8 C 0.29046(7) 0.18869(19) 0.59370(10) 0.0268(5) Uani 1 1 d . . . . .
C37 C 0.37721(7) 0.9008(2) 0.90747(11) 0.0286(5) Uani 1 1 d . . . . .
H37 H 0.392160 0.869476 0.952079 0.034 Uiso 1 1 calc R U . . .
C11 C 0.23817(7) 0.3343(2) 0.62923(11) 0.0295(5) Uani 1 1 d . . . . .
H11 H 0.220428 0.384935 0.642024 0.035 Uiso 1 1 calc R U . . .
C6 C 0.22912(7) 0.0745(2) 0.51810(11) 0.0286(5) Uani 1 1 d . . . . .
C19 C 0.37945(7) -0.0246(2) 0.61691(10) 0.0311(5) Uani 1 1 d . . . . .
H19 H 0.361107 -0.085718 0.621911 0.037 Uiso 1 1 calc R U . . .
C29 C 0.28655(7) 0.5405(2) 0.71740(11) 0.0299(5) Uani 1 1 d . . . . .
H29 H 0.253531 0.547903 0.685764 0.036 Uiso 1 1 calc R U . . .
C15 C 0.38581(7) 0.1748(2) 0.58481(11) 0.0314(5) Uani 1 1 d . . . . .
H15 H 0.371825 0.250228 0.567392 0.038 Uiso 1 1 calc R U . . .
C36 C 0.36831(7) 0.8270(2) 0.85441(11) 0.0300(5) Uani 1 1 d . . . . .
C24 C 0.31171(7) 0.44357(19) 0.71204(11) 0.0286(5) Uani 1 1 d . . . . .
C17 C 0.45452(8) 0.0438(2) 0.62943(10) 0.0336(5) Uani 1 1 d . . . . .
C18 C 0.42677(8) -0.0449(2) 0.63576(10) 0.0340(5) Uani 1 1 d . . . . .
H18 H 0.440520 -0.120543 0.653269 0.041 Uiso 1 1 calc R U . . .
C2 C 0.19083(8) -0.0709(2) 0.44257(11) 0.0332(5) Uani 1 1 d . . . . .
C16 C 0.43320(7) 0.1539(2) 0.60438(11) 0.0334(5) Uani 1 1 d . . . . .
H16 H 0.451604 0.216267 0.600614 0.040 Uiso 1 1 calc R U . . .
C38 C 0.36449(7) 1.0230(2) 0.89691(11) 0.0293(5) Uani 1 1 d . . . . .
C28 C 0.30815(7) 0.6255(2) 0.76705(11) 0.0324(5) Uani 1 1 d . . . . .
H28 H 0.289802 0.689333 0.769523 0.039 Uiso 1 1 calc R U . . .
C4 C 0.23400(8) -0.1115(2) 0.44951(11) 0.0312(5) Uani 1 1 d . . . . .
C5 C 0.23451(8) -0.2186(2) 0.41419(11) 0.0336(5) Uani 1 1 d . . . . .
C43 C 0.34181(8) 1.0698(2) 0.82995(11) 0.0336(5) Uani 1 1 d . . . . .
C27 C 0.35655(8) 0.6188(2) 0.81361(11) 0.0317(5) Uani 1 1 d . . . . .
C25 C 0.36019(8) 0.4370(2) 0.76000(11) 0.0356(5) Uani 1 1 d . . . . .
H25 H 0.378435 0.371937 0.758473 0.043 Uiso 1 1 calc R U . . .
C30 C 0.41514(8) 0.6629(2) 0.93047(11) 0.0359(5) Uani 1 1 d . . . . .
C45 C 0.34724(8) 0.8751(2) 0.78808(11) 0.0346(5) Uani 1 1 d . . . . .
H45 H 0.342243 0.825523 0.751338 0.042 Uiso 1 1 calc R U . . .
C26 C 0.38219(8) 0.5225(2) 0.80947(12) 0.0383(6) Uani 1 1 d . . . . .
H26 H 0.415231 0.515669 0.841113 0.046 Uiso 1 1 calc R U . . .
C44 C 0.33413(8) 0.9919(2) 0.77668(12) 0.0378(6) Uani 1 1 d . . . . .
H44 H 0.319447 1.021771 0.731767 0.045 Uiso 1 1 calc R U . . .
C31 C 0.46219(8) 0.7013(2) 0.95991(13) 0.0433(6) Uani 1 1 d . . . . .
H31 H 0.471446 0.756295 0.936851 0.052 Uiso 1 1 calc R U . . .
N1 N 0.11220(8) -0.1786(2) 0.36201(15) 0.0741(8) Uani 1 1 d . . . . .
C1 C 0.14670(9) -0.1304(2) 0.39737(14) 0.0463(6) Uani 1 1 d . . . . .
C39 C 0.37238(9) 1.0999(2) 0.95031(12) 0.0400(6) Uani 1 1 d . . . . .
H39 H 0.387466 1.070141 0.995266 0.048 Uiso 1 1 calc R U . . .
C20 C 0.50626(8) 0.0223(3) 0.64634(12) 0.0429(6) Uani 1 1 d . . . . .
C35 C 0.40206(8) 0.5815(2) 0.96430(12) 0.0404(6) Uani 1 1 d . . . . .
H35 H 0.370088 0.554018 0.943972 0.048 Uiso 1 1 calc R U . . .
C42 C 0.32773(9) 1.1905(2) 0.81946(13) 0.0434(6) Uani 1 1 d . . . . .
H42 H 0.312391 1.221915 0.774857 0.052 Uiso 1 1 calc R U . . .
C22 C 0.50704(9) 0.0252(3) 0.57918(12) 0.0481(7) Uani 1 1 d . . . . .
H22A H 0.485906 -0.036867 0.548944 0.072 Uiso 1 1 calc R U . . .
H22B H 0.539590 0.011074 0.588134 0.072 Uiso 1 1 calc R U . . .
H22C H 0.496112 0.103242 0.557772 0.072 Uiso 1 1 calc R U . . .
C40 C 0.35868(10) 1.2169(2) 0.93854(14) 0.0498(7) Uani 1 1 d . . . . .
H40 H 0.364662 1.267545 0.975334 0.060 Uiso 1 1 calc R U . . .
C21 C 0.53905(8) 0.1197(3) 0.69344(13) 0.0548(8) Uani 1 1 d . . . . .
H21A H 0.527875 0.197618 0.672001 0.082 Uiso 1 1 calc R U . . .
H21B H 0.571613 0.106225 0.702301 0.082 Uiso 1 1 calc R U . . .
H21C H 0.538641 0.117593 0.736183 0.082 Uiso 1 1 calc R U . . .
C32 C 0.49551(9) 0.6587(3) 1.02321(14) 0.0544(8) Uani 1 1 d . . . . .
H32 H 0.527698 0.684384 1.043333 0.065 Uiso 1 1 calc R U . . .
C34 C 0.43539(10) 0.5405(3) 1.02724(14) 0.0531(7) Uani 1 1 d . . . . .
H34 H 0.426325 0.485394 1.050459 0.064 Uiso 1 1 calc R U . . .
C23 C 0.52473(9) -0.1000(3) 0.67924(13) 0.0518(7) Uani 1 1 d . . . . .
H23A H 0.523229 -0.105193 0.721116 0.078 Uiso 1 1 calc R U . . .
H23B H 0.557790 -0.110013 0.689566 0.078 Uiso 1 1 calc R U . . .
H23C H 0.504935 -0.162740 0.648041 0.078 Uiso 1 1 calc R U . . .
C41 C 0.33571(10) 1.2626(2) 0.87201(14) 0.0516(7) Uani 1 1 d . . . . .
H41 H 0.325884 1.343534 0.864014 0.062 Uiso 1 1 calc R U . . .
C33 C 0.48231(10) 0.5798(3) 1.05689(14) 0.0583(8) Uani 1 1 d . . . . .
H33 H 0.505210 0.551903 1.100473 0.070 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
N5 C14 1.438(2) . ?
N5 C7 1.366(3) . ?
N5 C8 1.407(3) . ?
N3 C6 1.331(3) . ?
N3 C2 1.350(3) . ?
N4 C7 1.330(3) . ?
N4 C4 1.346(3) . ?
N6 C36 1.413(3) . ?
N6 C27 1.414(3) . ?
N6 C30 1.434(3) . ?
N2 C5 1.144(3) . ?
C14 C19 1.376(3) . ?
C14 C15 1.383(3) . ?
C9 C10 1.399(3) . ?
C9 C8 1.411(3) . ?
C9 C6 1.427(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.399(3) . ?
C13 C8 1.380(3) . ?
C7 C6 1.431(3) . ?
C12 C11 1.416(3) . ?
C12 C24 1.477(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.373(3) . ?
C37 C38 1.419(3) . ?
C11 H11 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C24 1.400(3) . ?
C29 C28 1.376(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C36 C45 1.421(3) . ?
C24 C25 1.399(3) . ?
C17 C18 1.395(3) . ?
C17 C16 1.393(3) . ?
C17 C20 1.537(3) . ?
C18 H18 0.9500 . ?
C2 C4 1.400(3) . ?
C2 C1 1.444(3) . ?
C16 H16 0.9500 . ?
C38 C43 1.425(3) . ?
C38 C39 1.408(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.390(3) . ?
C4 C5 1.452(3) . ?
C43 C44 1.414(3) . ?
C43 C42 1.413(3) . ?
C27 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(3) . ?
C30 C31 1.391(3) . ?
C30 C35 1.390(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.364(3) . ?
C26 H26 0.9500 . ?
C44 H44 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.389(4) . ?
N1 C1 1.138(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(3) . ?
C20 C22 1.542(3) . ?
C20 C21 1.531(4) . ?
C20 C23 1.537(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.377(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.360(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.412(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.371(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.391(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C41 H41 0.9500 . ?
C33 H33 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
C7 N5 C14 125.73(17) . . ?
C7 N5 C8 107.92(16) . . ?
C8 N5 C14 126.18(17) . . ?
C6 N3 C2 113.85(18) . . ?
C7 N4 C4 112.61(18) . . ?
C36 N6 C27 122.28(18) . . ?
C36 N6 C30 120.16(18) . . ?
C27 N6 C30 117.37(19) . . ?
C19 C14 N5 119.12(19) . . ?
C19 C14 C15 120.55(19) . . ?
C15 C14 N5 120.31(19) . . ?
C10 C9 C8 119.02(19) . . ?
C10 C9 C6 134.65(19) . . ?
C8 C9 C6 106.28(17) . . ?
C12 C13 H13 120.7 . . ?
C8 C13 H13 120.7 . . ?
C8 C13 C12 118.64(18) . . ?
N5 C7 C6 109.21(18) . . ?
N4 C7 N5 126.21(19) . . ?
N4 C7 C6 124.6(2) . . ?
C13 C12 C11 118.95(19) . . ?
C13 C12 C24 121.13(18) . . ?
C11 C12 C24 119.89(18) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.99(19) . . ?
C11 C10 H10 120.5 . . ?
N5 C8 C9 109.49(18) . . ?
C13 C8 N5 128.38(18) . . ?
C13 C8 C9 122.12(19) . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(2) . . ?
C38 C37 H37 119.4 . . ?
C12 C11 H11 118.9 . . ?
C10 C11 C12 122.28(19) . . ?
C10 C11 H11 118.9 . . ?
N3 C6 C9 131.02(19) . . ?
N3 C6 C7 121.9(2) . . ?
C9 C6 C7 107.09(18) . . ?
C14 C19 H19 120.1 . . ?
C14 C19 C18 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C24 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C24 122.1(2) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
N6 C36 C45 119.7(2) . . ?
C37 C36 N6 121.2(2) . . ?
C37 C36 C45 119.1(2) . . ?
C29 C24 C12 121.82(19) . . ?
C25 C24 C12 121.58(19) . . ?
C25 C24 C29 116.6(2) . . ?
C18 C17 C20 122.5(2) . . ?
C16 C17 C18 117.64(19) . . ?
C16 C17 C20 119.9(2) . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
N3 C2 C4 123.4(2) . . ?
N3 C2 C1 116.1(2) . . ?
C4 C2 C1 120.4(2) . . ?
C15 C16 C17 121.7(2) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C37 C38 C43 119.4(2) . . ?
C39 C38 C37 122.3(2) . . ?
C39 C38 C43 118.3(2) . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C27 120.7(2) . . ?
C27 C28 H28 119.7 . . ?
N4 C4 C2 123.6(2) . . ?
N4 C4 C5 116.84(19) . . ?
C2 C4 C5 119.4(2) . . ?
N2 C5 C4 176.3(2) . . ?
C44 C43 C38 117.9(2) . . ?
C42 C43 C38 119.1(2) . . ?
C42 C43 C44 123.0(2) . . ?
C28 C27 N6 122.6(2) . . ?
C28 C27 C26 118.2(2) . . ?
C26 C27 N6 119.25(19) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.7(2) . . ?
C26 C25 H25 119.2 . . ?
C31 C30 N6 120.4(2) . . ?
C35 C30 N6 119.8(2) . . ?
C35 C30 C31 119.8(2) . . ?
C36 C45 H45 119.7 . . ?
C44 C45 C36 120.6(2) . . ?
C44 C45 H45 119.7 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 C27 120.9(2) . . ?
C25 C26 H26 119.6 . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.7(2) . . ?
C45 C44 H44 119.1 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
N1 C1 C2 179.1(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.1(2) . . ?
C40 C39 H39 119.4 . . ?
C17 C20 C22 107.36(18) . . ?
C21 C20 C17 110.6(2) . . ?
C21 C20 C22 109.5(2) . . ?
C21 C20 C23 109.3(2) . . ?
C23 C20 C17 112.0(2) . . ?
C23 C20 C22 108.0(2) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 120.1(2) . . ?
C34 C35 H35 120.0 . . ?
C43 C42 H42 119.4 . . ?
C41 C42 C43 121.2(2) . . ?
C41 C42 H42 119.4 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C33 C34 H34 119.9 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C42 C41 C40 119.8(2) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?

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
N5 C14 C19 C18 177.32(18) . . . . ?
N5 C14 C15 C16 -177.91(18) . . . . ?
N5 C7 C6 N3 179.41(19) . . . . ?
N5 C7 C6 C9 -0.7(2) . . . . ?
N3 C2 C4 N4 -1.2(4) . . . . ?
N3 C2 C4 C5 175.5(2) . . . . ?
N4 C7 C6 N3 -0.7(3) . . . . ?
N4 C7 C6 C9 179.2(2) . . . . ?
N6 C36 C45 C44 178.1(2) . . . . ?
N6 C27 C26 C25 -179.7(2) . . . . ?
N6 C30 C31 C32 -179.3(2) . . . . ?
N6 C30 C35 C34 179.7(2) . . . . ?
C14 N5 C7 N4 -3.5(3) . . . . ?
C14 N5 C7 C6 176.36(19) . . . . ?
C14 N5 C8 C9 -176.18(19) . . . . ?
C14 N5 C8 C13 2.8(3) . . . . ?
C14 C19 C18 C17 0.6(3) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C13 C12 C11 C10 -0.2(3) . . . . ?
C13 C12 C24 C29 160.5(2) . . . . ?
C13 C12 C24 C25 -21.6(3) . . . . ?
C7 N5 C14 C19 -53.7(3) . . . . ?
C7 N5 C14 C15 125.0(2) . . . . ?
C7 N5 C8 C9 -0.7(2) . . . . ?
C7 N5 C8 C13 178.4(2) . . . . ?
C7 N4 C4 C2 1.0(3) . . . . ?
C7 N4 C4 C5 -175.72(19) . . . . ?
C12 C13 C8 N5 -178.2(2) . . . . ?
C12 C13 C8 C9 0.7(3) . . . . ?
C12 C24 C25 C26 -178.9(2) . . . . ?
C10 C9 C8 N5 177.99(18) . . . . ?
C10 C9 C8 C13 -1.1(3) . . . . ?
C10 C9 C6 N3 2.9(4) . . . . ?
C10 C9 C6 C7 -177.0(2) . . . . ?
C8 N5 C14 C19 121.0(2) . . . . ?
C8 N5 C14 C15 -60.3(3) . . . . ?
C8 N5 C7 N4 -179.0(2) . . . . ?
C8 N5 C7 C6 0.8(2) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C8 C9 C6 N3 -179.8(2) . . . . ?
C8 C9 C6 C7 0.3(2) . . . . ?
C8 C13 C12 C11 -0.1(3) . . . . ?
C8 C13 C12 C24 178.12(19) . . . . ?
C37 C36 C45 C44 -2.8(3) . . . . ?
C37 C38 C43 C44 -1.7(3) . . . . ?
C37 C38 C43 C42 177.83(19) . . . . ?
C37 C38 C39 C40 -178.4(2) . . . . ?
C11 C12 C24 C29 -21.4(3) . . . . ?
C11 C12 C24 C25 156.6(2) . . . . ?
C6 N3 C2 C4 0.2(3) . . . . ?
C6 N3 C2 C1 179.7(2) . . . . ?
C6 C9 C10 C11 177.7(2) . . . . ?
C6 C9 C8 N5 0.2(2) . . . . ?
C6 C9 C8 C13 -178.86(19) . . . . ?
C19 C14 C15 C16 0.8(3) . . . . ?
C29 C24 C25 C26 -0.8(3) . . . . ?
C29 C28 C27 N6 179.1(2) . . . . ?
C29 C28 C27 C26 -1.4(3) . . . . ?
C15 C14 C19 C18 -1.4(3) . . . . ?
C36 N6 C27 C28 -35.5(3) . . . . ?
C36 N6 C27 C26 145.0(2) . . . . ?
C36 N6 C30 C31 -63.8(3) . . . . ?
C36 N6 C30 C35 117.6(2) . . . . ?
C36 C37 C38 C43 0.4(3) . . . . ?
C36 C37 C38 C39 178.72(19) . . . . ?
C36 C45 C44 C43 1.4(3) . . . . ?
C24 C12 C11 C10 -178.4(2) . . . . ?
C24 C29 C28 C27 1.0(3) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C18 C17 C16 C15 -1.5(3) . . . . ?
C18 C17 C20 C22 110.7(2) . . . . ?
C18 C17 C20 C21 -129.9(2) . . . . ?
C18 C17 C20 C23 -7.7(3) . . . . ?
C2 N3 C6 C9 -179.2(2) . . . . ?
C2 N3 C6 C7 0.7(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C16 C17 C20 C22 -66.8(3) . . . . ?
C16 C17 C20 C21 52.6(3) . . . . ?
C16 C17 C20 C23 174.8(2) . . . . ?
C38 C37 C36 N6 -179.05(18) . . . . ?
C38 C37 C36 C45 1.9(3) . . . . ?
C38 C43 C44 C45 0.8(3) . . . . ?
C38 C43 C42 C41 0.4(3) . . . . ?
C38 C39 C40 C41 0.7(4) . . . . ?
C28 C29 C24 C12 178.2(2) . . . . ?
C28 C29 C24 C25 0.1(3) . . . . ?
C28 C27 C26 C25 0.7(3) . . . . ?
C4 N4 C7 N5 179.7(2) . . . . ?
C4 N4 C7 C6 -0.2(3) . . . . ?
C43 C38 C39 C40 0.0(3) . . . . ?
C43 C42 C41 C40 0.3(4) . . . . ?
C27 N6 C36 C37 154.65(19) . . . . ?
C27 N6 C36 C45 -26.3(3) . . . . ?
C27 N6 C30 C31 121.0(2) . . . . ?
C27 N6 C30 C35 -57.6(3) . . . . ?
C30 N6 C36 C37 -20.3(3) . . . . ?
C30 N6 C36 C45 158.74(19) . . . . ?
C30 N6 C27 C28 139.6(2) . . . . ?
C30 N6 C27 C26 -39.9(3) . . . . ?
C30 C31 C32 C33 -0.3(4) . . . . ?
C30 C35 C34 C33 -0.6(4) . . . . ?
C44 C43 C42 C41 180.0(2) . . . . ?
C31 C30 C35 C34 1.1(4) . . . . ?
C31 C32 C33 C34 0.9(4) . . . . ?
C1 C2 C4 N4 179.4(2) . . . . ?
C1 C2 C4 C5 -3.9(3) . . . . ?
C39 C38 C43 C44 179.86(19) . . . . ?
C39 C38 C43 C42 -0.6(3) . . . . ?
C39 C40 C41 C42 -0.9(4) . . . . ?
C20 C17 C18 C19 -176.74(19) . . . . ?
C20 C17 C16 C15 176.18(19) . . . . ?
C35 C30 C31 C32 -0.7(4) . . . . ?
C35 C34 C33 C32 -0.5(4) . . . . ?
C42 C43 C44 C45 -178.7(2) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.451
0 2 0 3.627
-8 0 2 5.114
-6 0 2 3.785
-2 0 2 1.840

_platon_squeeze_details          
;
TITL 1_0m_a.res in C2/c
CELL   32.3110   11.2344   22.7693     90.00    119.71     90.00
SPGR C2/c
# Solvent Accessible Volume =       855
# Electrons Found in S.A.V. =       204
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.506 0.396 0.194 !      11.22 eA-3
C102 0.953 0.095 0.204 !       7.49 eA-3
C103 0.040 0.035 0.735 !       6.03 eA-3
C104 0.485 0.471 0.235 !       3.12 eA-3
Q105 0.487 0.501 0.181 !       1.31 eA-3
Q106 0.937 0.363 0.651 !       0.80 eA-3
Q107 0.177 0.233 0.564 !       0.79 eA-3
Q108 0.750 0.049 0.681 !       0.77 eA-3
Q109 0.817 0.491 0.224 !       0.76 eA-3
Q110 0.972 0.231 0.931 !       0.75 eA-3
Q111 0.783 0.389 0.860 !       0.74 eA-3
Q112 0.793 0.205 0.765 !       0.73 eA-3
Q113 0.608 0.120 0.049 !       0.72 eA-3
Q114 0.450 0.222 0.594 !       0.72 eA-3
Q115 0.392 0.076-0.003 !       0.70 eA-3
Q116 0.629 0.440 0.053 !       0.69 eA-3
Q117 0.588 0.484 0.162 !       0.68 eA-3
Q118 0.474 0.100 0.274 !       0.68 eA-3
Q119 0.363 0.092 0.123 !       0.68 eA-3
Q120 0.849 0.221 0.157 !       0.67 eA-3
Q121 0.984 0.447 0.554 !       0.67 eA-3
Q122 0.657 0.186 0.247 !       0.67 eA-3
Q123 0.120 0.125 0.235 !       0.63 eA-3
Q124 0.971 0.095 0.687 !       0.61 eA-3
Q125 0.498 0.095 0.564 !       0.60 eA-3
Q126 0.626 0.270 0.928 !       0.60 eA-3
Q127 0.997 0.052 0.389 !       0.59 eA-3
Q128 0.828 0.142 0.361 !       0.59 eA-3
Q129 0.423 0.498 0.562 !       0.58 eA-3
Q130 0.030 0.313 0.181 !       0.58 eA-3
Q131 0.959 0.497 0.411 !       0.57 eA-3
Q132 0.569 0.100 0.696 !       0.57 eA-3
Q133 0.440 0.113 0.302 !       0.54 eA-3
Q134 0.363 0.264 0.983 !       0.54 eA-3
Q135 0.968 0.185 0.454 !       0.53 eA-3
Q136 0.570 0.481 0.807 !       0.52 eA-3
Q137 0.814 0.277 0.273 !       0.51 eA-3
Q138 0.503 0.155 0.152 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.031 0.250 186 51 ' '
2 0.000 0.031 0.750 186 51 ' '
3 0.218 0.003 0.141 13 0 ' '
4 0.218 -0.004 0.641 13 0 ' '
5 0.782 0.003 0.359 13 0 ' '
6 0.782 -0.004 0.859 13 0 ' '
7 0.500 0.469 0.250 186 51 ' '
8 0.500 0.531 0.750 186 51 ' '
9 0.282 0.496 0.859 13 0 ' '
10 0.718 0.496 0.641 13 0 ' '
11 0.282 0.503 0.359 13 0 ' '
12 0.718 0.503 0.141 13 0 ' '

_platon_squeeze_void_probe_radius 1.20

_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_910a_0m
_database_code_depnum_ccdc_archive 'CCDC 2309641'
loop_
_audit_author_name
_audit_author_address
AT-IPD
;Ningbo Institute of Materials Technology and Engineering,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H32 N6'
_chemical_formula_weight         644.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9279(4)
_cell_length_b                   10.6851(4)
_cell_length_c                   35.7149(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.1710(10)
_cell_angle_gamma                90
_cell_volume                     3398.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28721
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.990
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6933
_reflns_number_gt                4321
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0524P)²+1.8085P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6933
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_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
N4 N 0.2741(2) 0.58883(19) 0.50648(5) 0.0267(5) Uani 1 1 d . . . . .
N3 N 0.5232(2) 0.76151(19) 0.50888(5) 0.0266(5) Uani 1 1 d . . . . .
N2 N 0.5686(2) 0.66921(19) 0.44970(5) 0.0263(5) Uani 1 1 d . . . . .
N1 N 0.5775(3) 0.3007(2) 0.22620(5) 0.0375(6) Uani 1 1 d . . . . .
N6 N 0.4805(3) 0.9033(2) 0.59243(6) 0.0378(6) Uani 1 1 d . . . . .
N5 N 0.1195(3) 0.6696(2) 0.58761(6) 0.0428(6) Uani 1 1 d . . . . .
C5 C 0.4919(3) 0.6810(2) 0.48123(6) 0.0249(5) Uani 1 1 d . . . . .
C6 C 0.3700(3) 0.5941(2) 0.47957(6) 0.0245(5) Uani 1 1 d . . . . .
C7 C 0.3751(3) 0.5252(2) 0.44522(6) 0.0243(5) Uani 1 1 d . . . . .
C2 C 0.3045(3) 0.6704(2) 0.53479(6) 0.0267(6) Uani 1 1 d . . . . .
C13 C 0.7042(3) 0.7348(2) 0.44254(6) 0.0260(5) Uani 1 1 d . . . . .
C10 C 0.4507(3) 0.4372(2) 0.37534(6) 0.0271(6) Uani 1 1 d . . . . .
C12 C 0.2904(3) 0.4290(2) 0.42788(6) 0.0276(6) Uani 1 1 d . . . . .
H12 H 0.206756 0.394769 0.439310 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4250(3) 0.7535(2) 0.53608(6) 0.0271(6) Uani 1 1 d . . . . .
C9 C 0.5345(3) 0.5333(2) 0.39248(6) 0.0278(6) Uani 1 1 d . . . . .
H9 H 0.615744 0.569534 0.380558 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4975(3) 0.5754(2) 0.42730(6) 0.0258(5) Uani 1 1 d . . . . .
C11 C 0.3305(3) 0.3847(2) 0.39396(6) 0.0284(6) Uani 1 1 d . . . . .
H11 H 0.275907 0.316659 0.382566 0.034 Uiso 1 1 calc R U . . .
C16 C 0.9672(3) 0.8672(2) 0.43099(6) 0.0278(6) Uani 1 1 d . . . . .
C15 C 0.8333(3) 0.8942(2) 0.41039(7) 0.0337(6) Uani 1 1 d . . . . .
H15 H 0.831259 0.958910 0.392116 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4546(3) 0.8376(2) 0.56756(7) 0.0299(6) Uani 1 1 d . . . . .
C23 C 0.4845(3) 0.3921(2) 0.33739(6) 0.0291(6) Uani 1 1 d . . . . .
C1 C 0.2019(3) 0.6699(2) 0.56449(7) 0.0311(6) Uani 1 1 d . . . . .
C14 C 0.7021(3) 0.8288(2) 0.41589(7) 0.0331(6) Uani 1 1 d . . . . .
H14 H 0.611642 0.848494 0.401437 0.040 Uiso 1 1 calc R U . . .
C26 C 0.5448(3) 0.3261(3) 0.26362(6) 0.0333(6) Uani 1 1 d . . . . .
C29 C 0.5343(3) 0.1902(3) 0.20690(7) 0.0349(6) Uani 1 1 d . . . . .
C24 C 0.6243(3) 0.4175(2) 0.32357(6) 0.0313(6) Uani 1 1 d . . . . .
H24 H 0.700103 0.457746 0.339275 0.038 Uiso 1 1 calc R U . . .
C18 C 0.8360(3) 0.7048(3) 0.46294(7) 0.0371(7) Uani 1 1 d . . . . .
H18 H 0.838062 0.639234 0.480942 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4985(3) 0.0808(3) 0.22558(7) 0.0359(7) Uani 1 1 d . . . . .
H34 H 0.495648 0.081713 0.252116 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4062(3) 0.2984(3) 0.27728(7) 0.0366(7) Uani 1 1 d . . . . .
H27 H 0.330797 0.257388 0.261624 0.044 Uiso 1 1 calc R U . . .
C19 C 1.1126(3) 0.9399(2) 0.42655(7) 0.0319(6) Uani 1 1 d . . . . .
C25 C 0.6530(3) 0.3847(2) 0.28741(7) 0.0338(6) Uani 1 1 d . . . . .
H25 H 0.748645 0.402494 0.278634 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5041(3) 0.0767(3) 0.14847(7) 0.0393(7) Uani 1 1 d . . . . .
H31 H 0.505761 0.075584 0.121909 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5339(3) 0.1866(3) 0.16768(7) 0.0378(7) Uani 1 1 d . . . . .
H30 H 0.554389 0.260649 0.154231 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3786(3) 0.3307(3) 0.31375(6) 0.0345(6) Uani 1 1 d . . . . .
H28 H 0.284238 0.310162 0.322809 0.041 Uiso 1 1 calc R U . . .
C40 C 0.8189(3) 0.3577(3) 0.20079(7) 0.0372(7) Uani 1 1 d . . . . .
C35 C 0.6698(3) 0.3910(3) 0.20837(7) 0.0383(7) Uani 1 1 d . . . . .
C39 C 0.9068(3) 0.4495(3) 0.18257(7) 0.0373(7) Uani 1 1 d . . . . .
C41 C 0.8837(3) 0.2425(3) 0.21073(7) 0.0380(7) Uani 1 1 d . . . . .
H41 H 0.826661 0.181624 0.222876 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4670(3) -0.0287(3) 0.20606(7) 0.0398(7) Uani 1 1 d . . . . .
H33 H 0.441961 -0.102129 0.219237 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4718(3) -0.0322(3) 0.16722(7) 0.0428(7) Uani 1 1 d . . . . .
H32 H 0.453207 -0.108077 0.153812 0.051 Uiso 1 1 calc R U . . .
C17 C 0.9652(3) 0.7706(3) 0.45703(7) 0.0401(7) Uani 1 1 d . . . . .
H17 H 1.055757 0.749245 0.471221 0.048 Uiso 1 1 calc R U . . .
C38 C 0.8422(4) 0.5690(3) 0.17425(7) 0.0430(7) Uani 1 1 d . . . . .
H38 H 0.899656 0.630208 0.162367 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6115(4) 0.5066(3) 0.20019(7) 0.0429(7) Uani 1 1 d . . . . .
H36 H 0.512054 0.526320 0.205986 0.051 Uiso 1 1 calc R U . . .
C37 C 0.7007(4) 0.5978(3) 0.18286(7) 0.0458(8) Uani 1 1 d . . . . .
H37 H 0.660899 0.678750 0.177358 0.055 Uiso 1 1 calc R U . . .
C44 C 1.0542(4) 0.4190(3) 0.17521(7) 0.0475(8) Uani 1 1 d . . . . .
H44 H 1.113287 0.478840 0.163241 0.057 Uiso 1 1 calc R U . . .
C42 C 1.0304(3) 0.2156(3) 0.20310(8) 0.0464(8) Uani 1 1 d . . . . .
H42 H 1.073782 0.137081 0.210139 0.056 Uiso 1 1 calc R U . . .
C43 C 1.1148(4) 0.3055(3) 0.18485(8) 0.0477(8) Uani 1 1 d . . . . .
H43 H 1.214711 0.286718 0.179217 0.057 Uiso 1 1 calc R U . . .
C21 C 1.0970(4) 1.0365(3) 0.39484(10) 0.0565(9) Uani 1 1 d . . . . .
H21A H 1.064253 0.994523 0.371250 0.085 Uiso 1 1 calc R U . . .
H21B H 1.194141 1.077080 0.392296 0.085 Uiso 1 1 calc R U . . .
H21C H 1.022553 1.099620 0.400676 0.085 Uiso 1 1 calc R U . . .
C22 C 1.2352(3) 0.8488(3) 0.41610(10) 0.0553(9) Uani 1 1 d . . . . .
H22A H 1.250745 0.785129 0.435743 0.083 Uiso 1 1 calc R U . . .
H22B H 1.329039 0.894774 0.413699 0.083 Uiso 1 1 calc R U . . .
H22C H 1.204363 0.808231 0.392164 0.083 Uiso 1 1 calc R U . . .
C20 C 1.1606(5) 1.0052(5) 0.46335(10) 0.0977(17) Uani 1 1 d . . . . .
H20A H 1.081428 1.062857 0.469968 0.147 Uiso 1 1 calc R U . . .
H20B H 1.253478 1.052084 0.460548 0.147 Uiso 1 1 calc R U . . .
H20C H 1.177973 0.942544 0.483247 0.147 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
N4 C6 1.334(3) . ?
N4 C2 1.347(3) . ?
N3 C5 1.324(3) . ?
N3 C3 1.358(3) . ?
N2 C5 1.366(3) . ?
N2 C8 1.405(3) . ?
N2 C13 1.437(3) . ?
N1 C29 1.407(3) . ?
N1 C26 1.415(3) . ?
N1 C35 1.447(3) . ?
N6 C4 1.143(3) . ?
N5 C1 1.145(3) . ?
C5 C6 1.429(3) . ?
C6 C7 1.434(3) . ?
C7 C12 1.395(3) . ?
C7 C8 1.411(3) . ?
C2 C3 1.393(3) . ?
C2 C1 1.451(3) . ?
C13 C18 1.376(4) . ?
C13 C14 1.383(3) . ?
C10 C9 1.387(3) . ?
C10 C11 1.418(3) . ?
C10 C23 1.490(3) . ?
C12 C11 1.372(3) . ?
C12 H12 0.9500 . ?
C3 C4 1.448(3) . ?
C9 C8 1.385(3) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C16 C15 1.387(4) . ?
C16 C17 1.390(3) . ?
C16 C19 1.531(3) . ?
C15 C14 1.391(4) . ?
C15 H15 0.9500 . ?
C23 C28 1.386(4) . ?
C23 C24 1.401(4) . ?
C14 H14 0.9500 . ?
C26 C25 1.388(4) . ?
C26 C27 1.395(4) . ?
C29 C34 1.394(4) . ?
C29 C30 1.401(3) . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C18 C17 1.381(4) . ?
C18 H18 0.9500 . ?
C34 C33 1.381(4) . ?
C34 H34 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C19 C20 1.522(4) . ?
C19 C21 1.531(4) . ?
C19 C22 1.531(4) . ?
C25 H25 0.9500 . ?
C31 C30 1.376(4) . ?
C31 C32 1.383(4) . ?
C31 H31 0.9500 . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
C40 C41 1.395(4) . ?
C40 C35 1.423(4) . ?
C40 C39 1.440(4) . ?
C35 C36 1.363(4) . ?
C39 C44 1.399(4) . ?
C39 C38 1.424(4) . ?
C41 C42 1.387(4) . ?
C41 H41 0.9500 . ?
C33 C32 1.392(4) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C17 H17 0.9500 . ?
C38 C37 1.357(4) . ?
C38 H38 0.9500 . ?
C36 C37 1.428(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C44 C43 1.363(4) . ?
C44 H44 0.9500 . ?
C42 C43 1.409(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C6 N4 C2 114.1(2) . . ?
C5 N3 C3 112.4(2) . . ?
C5 N2 C8 107.58(19) . . ?
C5 N2 C13 125.5(2) . . ?
C8 N2 C13 126.74(18) . . ?
C29 N1 C26 123.8(2) . . ?
C29 N1 C35 119.28(19) . . ?
C26 N1 C35 116.8(2) . . ?
N3 C5 N2 125.7(2) . . ?
N3 C5 C6 124.9(2) . . ?
N2 C5 C6 109.4(2) . . ?
N4 C6 C5 121.6(2) . . ?
N4 C6 C7 131.1(2) . . ?
C5 C6 C7 107.29(19) . . ?
C12 C7 C8 119.4(2) . . ?
C12 C7 C6 135.1(2) . . ?
C8 C7 C6 105.5(2) . . ?
N4 C2 C3 123.4(2) . . ?
N4 C2 C1 116.3(2) . . ?
C3 C2 C1 120.3(2) . . ?
C18 C13 C14 120.1(2) . . ?
C18 C13 N2 119.4(2) . . ?
C14 C13 N2 120.5(2) . . ?
C9 C10 C11 119.2(2) . . ?
C9 C10 C23 120.2(2) . . ?
C11 C10 C23 120.6(2) . . ?
C11 C12 C7 118.6(2) . . ?
C11 C12 H12 120.7 . . ?
C7 C12 H12 120.7 . . ?
N3 C3 C2 123.6(2) . . ?
N3 C3 C4 115.2(2) . . ?
C2 C3 C4 121.2(2) . . ?
C8 C9 C10 118.7(2) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C8 N2 128.0(2) . . ?
C9 C8 C7 121.8(2) . . ?
N2 C8 C7 110.24(19) . . ?
C12 C11 C10 122.2(2) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C15 C16 C17 117.2(2) . . ?
C15 C16 C19 122.9(2) . . ?
C17 C16 C19 119.9(2) . . ?
C16 C15 C14 121.5(2) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
N6 C4 C3 178.8(3) . . ?
C28 C23 C24 117.6(2) . . ?
C28 C23 C10 122.2(2) . . ?
C24 C23 C10 120.2(2) . . ?
N5 C1 C2 179.1(3) . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C25 C26 C27 118.5(2) . . ?
C25 C26 N1 118.8(2) . . ?
C27 C26 N1 122.6(2) . . ?
C34 C29 C30 118.1(3) . . ?
C34 C29 N1 122.2(2) . . ?
C30 C29 N1 119.6(2) . . ?
C25 C24 C23 120.7(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C13 C18 C17 119.5(2) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C33 C34 C29 120.9(2) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C20 C19 C21 109.6(3) . . ?
C20 C19 C22 109.9(3) . . ?
C21 C19 C22 106.0(2) . . ?
C20 C19 C16 109.3(2) . . ?
C21 C19 C16 112.7(2) . . ?
C22 C19 C16 109.2(2) . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C30 C31 C32 121.1(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C23 C28 C27 122.0(2) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C41 C40 C35 123.3(3) . . ?
C41 C40 C39 119.1(3) . . ?
C35 C40 C39 117.6(3) . . ?
C36 C35 C40 122.3(3) . . ?
C36 C35 N1 118.6(3) . . ?
C40 C35 N1 119.2(3) . . ?
C44 C39 C38 122.8(3) . . ?
C44 C39 C40 118.5(3) . . ?
C38 C39 C40 118.6(3) . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C31 C32 C33 118.8(3) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C18 C17 C16 122.1(2) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C37 C38 C39 121.7(3) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C43 C44 C39 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C39 C44 H44 119.3 . . ?
C41 C42 C43 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C3 N3 C5 N2 178.5(2) . . . . ?
C3 N3 C5 C6 -0.4(3) . . . . ?
C8 N2 C5 N3 -178.8(2) . . . . ?
C13 N2 C5 N3 5.6(4) . . . . ?
C8 N2 C5 C6 0.2(3) . . . . ?
C13 N2 C5 C6 -175.4(2) . . . . ?
C2 N4 C6 C5 -0.9(3) . . . . ?
C2 N4 C6 C7 -179.1(2) . . . . ?
N3 C5 C6 N4 1.0(4) . . . . ?
N2 C5 C6 N4 -178.0(2) . . . . ?
N3 C5 C6 C7 179.7(2) . . . . ?
N2 C5 C6 C7 0.7(3) . . . . ?
N4 C6 C7 C12 -2.3(5) . . . . ?
C5 C6 C7 C12 179.3(3) . . . . ?
N4 C6 C7 C8 177.2(2) . . . . ?
C5 C6 C7 C8 -1.3(3) . . . . ?
C6 N4 C2 C3 0.2(3) . . . . ?
C6 N4 C2 C1 179.0(2) . . . . ?
C5 N2 C13 C18 70.3(3) . . . . ?
C8 N2 C13 C18 -104.5(3) . . . . ?
C5 N2 C13 C14 -108.6(3) . . . . ?
C8 N2 C13 C14 76.6(3) . . . . ?
C8 C7 C12 C11 0.9(3) . . . . ?
C6 C7 C12 C11 -179.7(3) . . . . ?
C5 N3 C3 C2 -0.4(3) . . . . ?
C5 N3 C3 C4 178.9(2) . . . . ?
N4 C2 C3 N3 0.5(4) . . . . ?
C1 C2 C3 N3 -178.3(2) . . . . ?
N4 C2 C3 C4 -178.7(2) . . . . ?
C1 C2 C3 C4 2.5(4) . . . . ?
C11 C10 C9 C8 -0.3(4) . . . . ?
C23 C10 C9 C8 178.2(2) . . . . ?
C10 C9 C8 N2 178.7(2) . . . . ?
C10 C9 C8 C7 -1.5(4) . . . . ?
C5 N2 C8 C9 178.7(2) . . . . ?
C13 N2 C8 C9 -5.7(4) . . . . ?
C5 N2 C8 C7 -1.1(3) . . . . ?
C13 N2 C8 C7 174.5(2) . . . . ?
C12 C7 C8 C9 1.2(4) . . . . ?
C6 C7 C8 C9 -178.3(2) . . . . ?
C12 C7 C8 N2 -179.0(2) . . . . ?
C6 C7 C8 N2 1.5(3) . . . . ?
C7 C12 C11 C10 -2.8(4) . . . . ?
C9 C10 C11 C12 2.5(4) . . . . ?
C23 C10 C11 C12 -176.0(2) . . . . ?
C17 C16 C15 C14 0.9(4) . . . . ?
C19 C16 C15 C14 -178.1(2) . . . . ?
C9 C10 C23 C28 -157.1(2) . . . . ?
C11 C10 C23 C28 21.3(4) . . . . ?
C9 C10 C23 C24 19.2(4) . . . . ?
C11 C10 C23 C24 -162.4(2) . . . . ?
C18 C13 C14 C15 -1.3(4) . . . . ?
N2 C13 C14 C15 177.6(2) . . . . ?
C16 C15 C14 C13 0.2(4) . . . . ?
C29 N1 C26 C25 140.8(3) . . . . ?
C35 N1 C26 C25 -34.8(4) . . . . ?
C29 N1 C26 C27 -41.4(4) . . . . ?
C35 N1 C26 C27 143.1(3) . . . . ?
C26 N1 C29 C34 -20.8(4) . . . . ?
C35 N1 C29 C34 154.7(3) . . . . ?
C26 N1 C29 C30 162.5(2) . . . . ?
C35 N1 C29 C30 -22.0(4) . . . . ?
C28 C23 C24 C25 1.4(4) . . . . ?
C10 C23 C24 C25 -175.1(2) . . . . ?
C14 C13 C18 C17 1.1(4) . . . . ?
N2 C13 C18 C17 -177.7(2) . . . . ?
C30 C29 C34 C33 1.5(4) . . . . ?
N1 C29 C34 C33 -175.2(3) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
N1 C26 C27 C28 -177.1(3) . . . . ?
C15 C16 C19 C20 117.1(3) . . . . ?
C17 C16 C19 C20 -61.8(4) . . . . ?
C15 C16 C19 C21 -5.0(4) . . . . ?
C17 C16 C19 C21 176.0(3) . . . . ?
C15 C16 C19 C22 -122.6(3) . . . . ?
C17 C16 C19 C22 58.4(3) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C27 C26 C25 C24 -1.3(4) . . . . ?
N1 C26 C25 C24 176.6(2) . . . . ?
C32 C31 C30 C29 0.9(4) . . . . ?
C34 C29 C30 C31 -2.3(4) . . . . ?
N1 C29 C30 C31 174.6(2) . . . . ?
C24 C23 C28 C27 -2.0(4) . . . . ?
C10 C23 C28 C27 174.4(2) . . . . ?
C26 C27 C28 C23 0.9(4) . . . . ?
C41 C40 C35 C36 176.5(2) . . . . ?
C39 C40 C35 C36 -2.3(4) . . . . ?
C41 C40 C35 N1 -2.0(4) . . . . ?
C39 C40 C35 N1 179.2(2) . . . . ?
C29 N1 C35 C36 115.9(3) . . . . ?
C26 N1 C35 C36 -68.4(3) . . . . ?
C29 N1 C35 C40 -65.6(3) . . . . ?
C26 N1 C35 C40 110.1(3) . . . . ?
C41 C40 C39 C44 0.5(4) . . . . ?
C35 C40 C39 C44 179.3(2) . . . . ?
C41 C40 C39 C38 -176.9(2) . . . . ?
C35 C40 C39 C38 2.0(4) . . . . ?
C35 C40 C41 C42 -179.1(3) . . . . ?
C39 C40 C41 C42 -0.3(4) . . . . ?
C29 C34 C33 C32 0.6(4) . . . . ?
C30 C31 C32 C33 1.2(4) . . . . ?
C34 C33 C32 C31 -1.9(4) . . . . ?
C13 C18 C17 C16 0.0(4) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C19 C16 C17 C18 178.0(2) . . . . ?
C44 C39 C38 C37 -177.6(3) . . . . ?
C40 C39 C38 C37 -0.4(4) . . . . ?
C40 C35 C36 C37 1.0(4) . . . . ?
N1 C35 C36 C37 179.5(2) . . . . ?
C39 C38 C37 C36 -1.0(4) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C38 C39 C44 C43 177.4(2) . . . . ?
C40 C39 C44 C43 0.1(4) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C39 C44 C43 C42 -0.9(4) . . . . ?
C41 C42 C43 C44 1.1(4) . . . . ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.052



