# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_a1_sq
_database_code_depnum_ccdc_archive 'CCDC 2157979'
loop_
_audit_author_name
_audit_author_address
'Jin tong'
;Beijing University of Technology
China
;
_audit_update_record             
;
2026-03-04 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 N4'
_chemical_formula_sum            'C32 H24 N4'
_chemical_formula_weight         464.55
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 0.0241 0.0134 '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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   39.366(10)
_cell_length_b                   18.683(5)
_cell_length_c                   9.677(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7117(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      53.724
_cell_measurement_theta_min      2.277
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1490 before and 0.0788 after correction.
The Ratio of minimum to maximum transmission is 0.8891.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            54151
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.171
_diffrn_reflns_theta_min         1.953
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                5081
_reflns_number_total             7813
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1859 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7813
_refine_ls_number_restraints     158
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1399P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2174
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N4A-N3A \\sim N4-N3
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N3, C27, C30, C32, C31, N3A, N4A, N4, C31A, C30A, C32A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C18, N1A, C22, C21, N2, C23, C23A, N2A, C21A, N1, C22A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(N3A)=Sof(H3AA)=Sof(N4A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(C32A)=Sof(H32A)=
 1-FVAR(1)
 Sof(N3)=Sof(H3)=Sof(C30)=Sof(C32)=Sof(H32)=Sof(C31)=Sof(H31)=Sof(N4)=FVAR(1)
 Sof(N1A)=Sof(C23A)=Sof(H23A)=Sof(N2A)=Sof(H2A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=
 1-FVAR(2)
 Sof(C22)=Sof(H22)=Sof(C21)=Sof(N2)=Sof(C23)=Sof(H23)=Sof(N1)=Sof(H1A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C14(H14), C4(H4), C5(H5), C10(H10), C20(H20), C1(H1),
 C26(H26), C25(H25), C29(H29), N3(H3), C28(H28), C2(H2), C22(H22), C3(H3A),
 C11(H11), C19(H19), C13(H13), C32(H32), C12(H12), C31(H31), C23(H23),
 N3A(H3AA), C31A(H31A), C32A(H32A), C23A(H23A), N2A(H2A), N1(H1A), C22A(H22A)
;
_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
C17 C 0.64993(10) 0.6148(2) 0.6423(5) 0.0480(9) Uani 1 1 d . . . . .
H17 H 0.650156 0.654485 0.703615 0.058 Uiso 1 1 calc R U . . .
C16 C 0.67879(10) 0.57341(19) 0.6298(4) 0.0463(9) Uani 1 1 d . . . . .
H16 H 0.698415 0.585750 0.681777 0.056 Uiso 1 1 calc R U . . .
C6 C 0.74078(9) 0.35243(18) 0.4971(4) 0.0414(8) Uani 1 1 d . . . . .
C14 C 0.74667(10) 0.5719(2) 0.4398(5) 0.0505(9) Uani 1 1 d . . . . .
H14 H 0.727669 0.586829 0.386612 0.061 Uiso 1 1 calc R U . . .
C9 C 0.74386(9) 0.51059(19) 0.5239(4) 0.0426(8) Uani 1 1 d . . . . .
C15 C 0.67989(9) 0.51396(19) 0.5430(4) 0.0419(8) Uani 1 1 d . . . . .
C4 C 0.78637(11) 0.3153(2) 0.3473(5) 0.0549(10) Uani 1 1 d . . . . .
H4 H 0.798991 0.321678 0.264521 0.066 Uiso 1 1 calc R U . . .
C5 C 0.76043(10) 0.3612(2) 0.3763(4) 0.0478(9) Uani 1 1 d . . . . .
H5 H 0.755528 0.399393 0.314677 0.057 Uiso 1 1 calc R U . . .
C7 C 0.71060(9) 0.39715(18) 0.5281(4) 0.0416(7) Uani 1 1 d . . . . .
C10 C 0.77156(10) 0.4928(2) 0.6009(5) 0.0515(10) Uani 1 1 d . . . . .
H10 H 0.770261 0.452330 0.660196 0.062 Uiso 1 1 calc R U . . .
C24 C 0.67974(9) 0.35384(19) 0.5604(4) 0.0420(8) Uani 1 1 d . . . . .
C20 C 0.65059(10) 0.4989(2) 0.4671(5) 0.0499(9) Uani 1 1 d . . . . .
H20 H 0.650396 0.459067 0.406087 0.060 Uiso 1 1 calc R U . . .
C1 C 0.74942(10) 0.2958(2) 0.5845(4) 0.0476(9) Uani 1 1 d . . . . .
H1 H 0.736533 0.288303 0.666228 0.057 Uiso 1 1 calc R U . . .
C26 C 0.63262(11) 0.3220(2) 0.7107(5) 0.0561(11) Uani 1 1 d . . . . .
H26 H 0.619761 0.330713 0.792037 0.067 Uiso 1 1 calc R U . . .
C25 C 0.66014(10) 0.3658(2) 0.6805(4) 0.0484(9) Uani 1 1 d . . . . .
H25 H 0.665817 0.403969 0.740947 0.058 Uiso 1 1 calc R U . . .
C29 C 0.67075(10) 0.2968(2) 0.4751(5) 0.0489(9) Uani 1 1 d . . . . .
H29 H 0.683954 0.286859 0.395189 0.059 Uiso 1 1 calc R U . . .
C8 C 0.71147(9) 0.47002(17) 0.5302(4) 0.0411(7) Uani 1 1 d . . . . .
C18 C 0.62072(10) 0.6003(2) 0.5685(5) 0.0521(10) Uani 1 1 d . . . . .
C27 C 0.62348(10) 0.2657(2) 0.6245(5) 0.0568(10) Uani 1 1 d . . . . .
C28 C 0.64244(10) 0.2538(2) 0.5055(5) 0.0570(11) Uani 1 1 d . . . . .
H28 H 0.636217 0.216224 0.444354 0.068 Uiso 1 1 calc R U . . .
C2 C 0.77610(11) 0.2503(2) 0.5555(5) 0.0587(11) Uani 1 1 d . . . . .
H2 H 0.781555 0.212839 0.618068 0.070 Uiso 1 1 calc R U . . .
N1A N 0.5547(5) 0.7263(11) 0.667(3) 0.082(6) Uani 0.54(4) 1 d . . P B 2
C3 C 0.79494(12) 0.2589(2) 0.4363(6) 0.0625(12) Uani 1 1 d . . . . .
H3A H 0.813201 0.227535 0.415147 0.075 Uiso 1 1 calc R U . . .
C11 C 0.80116(11) 0.5309(3) 0.5959(5) 0.0620(11) Uani 1 1 d . . . . .
H11 H 0.819978 0.516111 0.650325 0.074 Uiso 1 1 calc R U . . .
C19 C 0.62192(11) 0.5408(2) 0.4793(5) 0.0580(11) Uani 1 1 d . . . . .
H19 H 0.602415 0.529249 0.425948 0.070 Uiso 1 1 calc R U . . .
C13 C 0.77638(12) 0.6105(2) 0.4331(6) 0.0634(12) Uani 1 1 d . . . . .
H13 H 0.778044 0.650974 0.373986 0.076 Uiso 1 1 calc R U . . .
C12 C 0.80402(12) 0.5899(2) 0.5139(6) 0.0659(12) Uani 1 1 d . . . . .
H12 H 0.824561 0.616546 0.511707 0.079 Uiso 1 1 calc R U . . .
N3A N 0.5529(6) 0.1745(18) 0.813(4) 0.073(6) Uani 0.30(4) 1 d D . P A 2
H3AA H 0.538146 0.164131 0.877826 0.087 Uiso 0.30(4) 1 calc R U P A 2
N4A N 0.5526(6) 0.1443(15) 0.687(4) 0.064(7) Uani 0.30(4) 1 d D . P A 2
C31A C 0.5786(6) 0.1731(13) 0.613(4) 0.059(6) Uani 0.30(4) 1 d . . P A 2
H31A H 0.584071 0.161626 0.519674 0.071 Uiso 0.30(4) 1 calc R U P A 2
C30A C 0.5952(7) 0.2204(14) 0.692(3) 0.041(5) Uani 0.30(4) 1 d . . P A 2
C32A C 0.5785(6) 0.2229(13) 0.829(4) 0.061(5) Uani 0.30(4) 1 d . . P A 2
H32A H 0.584170 0.251007 0.907361 0.073 Uiso 0.30(4) 1 calc R U P A 2
C23A C 0.5562(4) 0.6237(12) 0.557(3) 0.076(6) Uani 0.54(4) 1 d . . P B 2
H23A H 0.549315 0.581292 0.510319 0.091 Uiso 0.54(4) 1 calc R U P B 2
N2A N 0.5361(4) 0.6821(10) 0.591(3) 0.089(6) Uani 0.54(4) 1 d . . P B 2
H2A H 0.514811 0.688641 0.566540 0.107 Uiso 0.54(4) 1 calc R U P B 2
C21A C 0.5898(5) 0.6413(13) 0.607(3) 0.060(5) Uani 0.54(4) 1 d . . P B 2
C22A C 0.5862(5) 0.7065(11) 0.677(3) 0.065(5) Uani 0.54(4) 1 d . . P B 2
H22A H 0.603744 0.731718 0.723829 0.078 Uiso 0.54(4) 1 calc R U P B 2


_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
C17 H17 0.9500 . ?
C17 C16 1.379(5) . ?
C17 C18 1.380(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.394(5) . ?
C6 C5 1.411(5) . ?
C6 C7 1.483(5) . ?
C6 C1 1.397(5) . ?
C14 H14 0.9500 . ?
C14 C9 1.409(5) . ?
C14 C13 1.376(6) . ?
C9 C10 1.362(5) . ?
C9 C8 1.485(5) . ?
C15 C20 1.396(5) . ?
C15 C8 1.495(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(6) . ?
C4 C3 1.401(6) . ?
C5 H5 0.9500 . ?
C7 C24 1.493(5) . ?
C7 C8 1.362(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(6) . ?
C24 C25 1.412(5) . ?
C24 C29 1.394(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.379(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(6) . ?
C26 C27 1.389(6) . ?
C25 H25 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.405(6) . ?
C18 C19 1.407(6) . ?
C18 C21A 1.486(19) . ?
C27 C28 1.390(7) . ?
C27 C30A 1.54(3) . ?
C28 H28 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.382(7) . ?
N1A N2A 1.328(18) . ?
N1A C22A 1.30(2) . ?
C3 H3A 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.363(7) . ?
C19 H19 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.394(7) . ?
C12 H12 0.9500 . ?
N3A H3AA 0.8800 . ?
N3A N4A 1.34(2) . ?
N3A C32A 1.36(3) . ?
N4A C31A 1.36(3) . ?
C31A H31A 0.9500 . ?
C31A C30A 1.34(3) . ?
C30A C32A 1.48(3) . ?
C32A H32A 0.9500 . ?
C23A H23A 0.9500 . ?
C23A N2A 1.39(2) . ?
C23A C21A 1.45(2) . ?
N2A H2A 0.8800 . ?
C21A C22A 1.40(2) . ?
C22A H22A 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
C16 C17 H17 119.0 . . ?
C16 C17 C18 122.1(4) . . ?
C18 C17 H17 119.0 . . ?
C17 C16 H16 119.2 . . ?
C17 C16 C15 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
C5 C6 C7 122.8(3) . . ?
C1 C6 C5 117.1(3) . . ?
C1 C6 C7 120.0(3) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C9 121.4(4) . . ?
C14 C9 C8 120.4(3) . . ?
C10 C9 C14 116.9(4) . . ?
C10 C9 C8 122.7(3) . . ?
C16 C15 C20 116.9(3) . . ?
C16 C15 C8 120.9(3) . . ?
C20 C15 C8 122.2(3) . . ?
C5 C4 H4 119.1 . . ?
C5 C4 C3 121.8(4) . . ?
C3 C4 H4 119.1 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C7 C24 112.9(3) . . ?
C8 C7 C6 123.1(3) . . ?
C8 C7 C24 124.0(3) . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.4(4) . . ?
C11 C10 H10 118.8 . . ?
C25 C24 C7 122.1(3) . . ?
C29 C24 C7 119.8(3) . . ?
C29 C24 C25 118.0(3) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.1(4) . . ?
C19 C20 H20 119.4 . . ?
C6 C1 H1 119.0 . . ?
C2 C1 C6 121.9(4) . . ?
C2 C1 H1 119.0 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(4) . . ?
C27 C26 H26 119.3 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C29 H29 119.5 . . ?
C24 C29 C28 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
C9 C8 C15 115.9(3) . . ?
C7 C8 C9 122.1(3) . . ?
C7 C8 C15 121.9(3) . . ?
C17 C18 C19 116.4(4) . . ?
C17 C18 C21A 116.8(9) . . ?
C19 C18 C21A 126.0(9) . . ?
C26 C27 C28 118.7(4) . . ?
C26 C27 C30A 110.4(12) . . ?
C28 C27 C30A 130.5(12) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C22A N1A N2A 112.9(14) . . ?
C4 C3 H3A 120.9 . . ?
C2 C3 C4 118.1(4) . . ?
C2 C3 H3A 120.9 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C20 C19 C18 121.9(4) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C14 C13 H13 120.3 . . ?
C14 C13 C12 119.5(4) . . ?
C12 C13 H13 120.3 . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
N4A N3A H3AA 123.5 . . ?
N4A N3A C32A 113(2) . . ?
C32A N3A H3AA 123.5 . . ?
N3A N4A C31A 108(2) . . ?
N4A C31A H31A 125.5 . . ?
C30A C31A N4A 109(2) . . ?
C30A C31A H31A 125.5 . . ?
C31A C30A C27 118(2) . . ?
C31A C30A C32A 108.5(19) . . ?
C32A C30A C27 132.9(18) . . ?
N3A C32A C30A 101.8(17) . . ?
N3A C32A H32A 129.1 . . ?
C30A C32A H32A 129.1 . . ?
N2A C23A H23A 127.4 . . ?
N2A C23A C21A 105.2(15) . . ?
C21A C23A H23A 127.4 . . ?
N1A N2A C23A 108.0(13) . . ?
N1A N2A H2A 126.0 . . ?
C23A N2A H2A 126.0 . . ?
C23A C21A C18 123.2(16) . . ?
C22A C21A C18 130.8(17) . . ?
C22A C21A C23A 105.5(15) . . ?
N1A C22A C21A 108.0(14) . . ?
N1A C22A H22A 126.0 . . ?
C21A C22A H22A 126.0 . . ?

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
C17 C16 C15 C20 1.1(5) . . . . ?
C17 C16 C15 C8 179.7(3) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C17 C18 C21A C23A -168.8(13) . . . . ?
C17 C18 C21A C22A 21(2) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C16 C17 C18 C21A 170.6(13) . . . . ?
C16 C15 C20 C19 -0.6(6) . . . . ?
C16 C15 C8 C9 -41.3(5) . . . . ?
C16 C15 C8 C7 137.1(4) . . . . ?
C6 C7 C24 C25 128.5(4) . . . . ?
C6 C7 C24 C29 -47.5(5) . . . . ?
C6 C7 C8 C9 -10.1(6) . . . . ?
C6 C7 C8 C15 171.6(3) . . . . ?
C6 C1 C2 C3 -1.2(7) . . . . ?
C14 C9 C10 C11 -1.4(6) . . . . ?
C14 C9 C8 C15 -44.4(5) . . . . ?
C14 C9 C8 C7 137.2(4) . . . . ?
C14 C13 C12 C11 1.2(7) . . . . ?
C9 C14 C13 C12 -1.7(6) . . . . ?
C9 C10 C11 C12 1.0(7) . . . . ?
C15 C20 C19 C18 -0.3(7) . . . . ?
C5 C6 C7 C24 127.5(4) . . . . ?
C5 C6 C7 C8 -54.1(6) . . . . ?
C5 C6 C1 C2 0.5(6) . . . . ?
C5 C4 C3 C2 0.5(7) . . . . ?
C7 C6 C5 C4 -175.0(4) . . . . ?
C7 C6 C1 C2 176.3(4) . . . . ?
C7 C24 C25 C26 -176.7(4) . . . . ?
C7 C24 C29 C28 178.0(4) . . . . ?
C10 C9 C8 C15 133.3(4) . . . . ?
C10 C9 C8 C7 -45.1(6) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C24 C7 C8 C9 168.1(3) . . . . ?
C24 C7 C8 C15 -10.2(6) . . . . ?
C24 C29 C28 C27 -2.3(6) . . . . ?
C20 C15 C8 C9 137.2(4) . . . . ?
C20 C15 C8 C7 -44.4(6) . . . . ?
C1 C6 C5 C4 0.7(5) . . . . ?
C1 C6 C7 C24 -48.0(5) . . . . ?
C1 C6 C7 C8 130.3(4) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C26 C27 C28 C29 1.5(6) . . . . ?
C26 C27 C30A C31A 166.6(18) . . . . ?
C26 C27 C30A C32A -5(3) . . . . ?
C25 C24 C29 C28 1.8(5) . . . . ?
C25 C26 C27 C28 -0.2(6) . . . . ?
C25 C26 C27 C30A 172.6(12) . . . . ?
C29 C24 C25 C26 -0.6(6) . . . . ?
C8 C9 C10 C11 -179.1(4) . . . . ?
C8 C15 C20 C19 -179.1(4) . . . . ?
C8 C7 C24 C25 -49.8(6) . . . . ?
C8 C7 C24 C29 134.2(4) . . . . ?
C18 C17 C16 C15 -0.8(6) . . . . ?
C18 C21A C22A N1A 170.1(19) . . . . ?
C27 C26 C25 C24 -0.2(6) . . . . ?
C27 C30A C32A N3A 172(3) . . . . ?
C28 C27 C30A C31A -22(3) . . . . ?
C28 C27 C30A C32A 167.2(19) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C19 C18 C21A C23A 1(2) . . . . ?
C19 C18 C21A C22A -169.4(14) . . . . ?
C13 C14 C9 C10 1.8(6) . . . . ?
C13 C14 C9 C8 179.6(4) . . . . ?
N3A N4A C31A C30A 1(3) . . . . ?
N4A N3A C32A C30A 0(3) . . . . ?
N4A C31A C30A C27 -174(2) . . . . ?
N4A C31A C30A C32A 0(3) . . . . ?
C31A C30A C32A N3A 0(3) . . . . ?
C30A C27 C28 C29 -169.7(15) . . . . ?
C32A N3A N4A C31A -1(4) . . . . ?
C23A C21A C22A N1A -1(2) . . . . ?
N2A N1A C22A C21A -3(2) . . . . ?
N2A C23A C21A C18 -167.6(18) . . . . ?
N2A C23A C21A C22A 4.7(19) . . . . ?
C21A C18 C19 C20 -169.1(14) . . . . ?
C21A C23A N2A N1A -6(2) . . . . ?
C22A N1A N2A C23A 6(2) . . . . ?

_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_tj
_database_code_depnum_ccdc_archive 'CCDC 2157983'
loop_
_audit_author_name
_audit_author_address
'Jin tong'
;Beijing University of Technology
China
;
_audit_update_record             
;
2026-03-04 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2026-01-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H38 N8 Pt2, 2(N O3)'
_chemical_formula_sum            'C52 H38 N10 O6 Pt2'
_chemical_formula_weight         1289.10
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2560(9)
_cell_length_b                   13.9039(9)
_cell_length_c                   19.6838(13)
_cell_angle_alpha                94.852(3)
_cell_angle_beta                 92.025(3)
_cell_angle_gamma                115.062(3)
_cell_volume                     3264.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      53.98
_cell_measurement_theta_min      3.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.677
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4533
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1506 before and 0.0811 after correction.
The Ratio of minimum to maximum transmission is 0.6039.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37431
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.988
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9378
_reflns_number_total             11888
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.303
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         11888
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0956P)²+7.1540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N9-O1 = N9-O3
 1.25 with sigma of 0.02
 N9-O2
 1.24 with sigma of 0.02
 N9-O1 \\sim N9-O2 \\sim N9-O3
 with sigma of 0.02
 O1-O2 \\sim O2-O3 \\sim O3-O1
 with sigma of 0.04
3. Restrained planarity
 N9, O1, O2, O3
 with sigma of 0.1
 O4, N10, O5, O6
 with sigma of 0.001
 O3, N9, O1, O2
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
N9 \\sim O1 \\sim O2 \\sim O3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(O4) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(N10) \\sim
Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(N9)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C31) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 N9, O1, O2, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C1(H1), C52(H52), C42(H42), C13(H13), C19(H19), C11(H11), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C2(H2), C10(H10), C43(H43), C4(H4),
 C38(H38), C36(H36), C39(H39), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
  C35(H35), C18(H18), C3(H3), C7(H7), C9(H9), C15(H15), C51(H51), C16(H16),
 C8(H8), C50(H50), C49(H49), C44(H44), C46(H46), C45(H45)
6.b Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26), C28(C29,C30,C31,C32,C33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.50244(3) 0.52610(2) 0.15935(2) 0.04425(12) Uani 1 1 d . . . . .
Pt2 Pt 0.69845(3) 0.71312(2) 0.81239(2) 0.04551(12) Uani 1 1 d . . . . .
N1 N 0.6077(5) 0.5343(5) 0.0878(3) 0.0469(14) Uani 1 1 d . . . . .
N8 N 0.4607(5) 0.5731(4) 0.7872(3) 0.0479(14) Uani 1 1 d . . . . .
N10 N 0.3276(4) 0.8077(5) 0.9124(2) 0.0490(14) Uani 1 1 d . U . . .
N4 N 0.3089(5) 0.4217(4) 0.2385(3) 0.0480(14) Uani 1 1 d . . . . .
N3 N 0.3923(5) 0.5184(4) 0.2277(3) 0.0488(14) Uani 1 1 d . . . . .
N2 N 0.4839(5) 0.6356(5) 0.1062(3) 0.0472(14) Uani 1 1 d . . . . .
N6 N 0.7136(6) 0.8508(5) 0.8633(3) 0.0544(16) Uani 1 1 d . . . . .
N7 N 0.5432(6) 0.6664(5) 0.7735(3) 0.0514(15) Uani 1 1 d . . . . .
N5 N 0.8565(6) 0.7684(5) 0.8518(3) 0.0544(16) Uani 1 1 d . . . . .
C5 C 0.6255(6) 0.6117(6) 0.0459(3) 0.0459(16) Uani 1 1 d . . . . .
C6 C 0.5585(7) 0.6718(6) 0.0593(4) 0.0504(17) Uani 1 1 d . . . . .
C40 C 0.4969(7) 0.7121(6) 0.7313(4) 0.0514(18) Uani 1 1 d . . . . .
H40 H 0.535639 0.777869 0.712867 0.062 Uiso 1 1 calc R U . . .
O5 O 0.2399(6) 0.7527(6) 0.9474(4) 0.091(2) Uani 1 1 d . U . . .
C1 C 0.6597(7) 0.4693(6) 0.0778(4) 0.0547(19) Uani 1 1 d . . . . .
H1 H 0.647088 0.414865 0.106955 0.066 Uiso 1 1 calc R U . . .
C52 C 0.6299(8) 0.8789(6) 0.8730(4) 0.0550(19) Uani 1 1 d . . . . .
H52 H 0.556009 0.831257 0.855728 0.066 Uiso 1 1 calc R U . . .
C42 C 0.3660(7) 0.5594(6) 0.7548(4) 0.0513(18) Uani 1 1 d . . . . .
H42 H 0.296611 0.498831 0.755575 0.062 Uiso 1 1 calc R U . . .
C13 C 0.2494(7) 0.4364(6) 0.2865(4) 0.0509(18) Uani 1 1 d . . . . .
H13 H 0.188303 0.381112 0.304004 0.061 Uiso 1 1 calc R U . . .
C19 C 0.1882(6) 0.5433(6) 0.4123(4) 0.0495(17) Uani 1 1 d . . . . .
H19 H 0.188560 0.477057 0.420303 0.059 Uiso 1 1 calc R U . . .
C11 C 0.3780(7) 0.5927(6) 0.2697(4) 0.0532(19) Uani 1 1 d . . . . .
H11 H 0.423098 0.667437 0.272538 0.064 Uiso 1 1 calc R U . . .
C21 C 0.0002(5) 0.7691(4) 0.4444(3) 0.0554(19) Uani 1 1 d G . . . .
C22 C -0.0807(6) 0.7008(4) 0.3943(3) 0.082(3) Uani 1 1 d G U . . .
H22 H -0.096242 0.627183 0.387980 0.098 Uiso 1 1 calc R U . . .
C23 C -0.1389(6) 0.7400(6) 0.3533(3) 0.110(4) Uani 1 1 d G U . . .
H23 H -0.194196 0.693316 0.318957 0.132 Uiso 1 1 calc R U . . .
C24 C -0.1162(6) 0.8477(6) 0.3624(3) 0.103(4) Uani 1 1 d G U . . .
H24 H -0.155930 0.874542 0.334403 0.123 Uiso 1 1 calc R U . . .
C25 C -0.0352(6) 0.9161(4) 0.4126(3) 0.085(3) Uani 1 1 d G . . . .
H25 H -0.019710 0.989637 0.418871 0.102 Uiso 1 1 calc R U . . .
C26 C 0.0229(5) 0.8768(4) 0.4536(3) 0.064(2) Uani 1 1 d G . . . .
H26 H 0.078246 0.923507 0.487894 0.076 Uiso 1 1 calc R U . . .
C2 C 0.7298(7) 0.4802(7) 0.0269(4) 0.058(2) Uani 1 1 d . . . . .
H2 H 0.765511 0.433852 0.021024 0.070 Uiso 1 1 calc R U . . .
C41 C 0.3827(7) 0.6458(6) 0.7197(4) 0.0509(18) Uani 1 1 d . . . . .
C48 C 0.8190(9) 0.9159(7) 0.8891(4) 0.065(2) Uani 1 1 d . . . . .
C20 C 0.0645(7) 0.7279(6) 0.4873(4) 0.0501(17) Uani 1 1 d . . . . .
O6 O 0.3650(7) 0.9072(7) 0.9274(4) 0.111(3) Uani 1 1 d . U . . .
C14 C 0.2404(7) 0.5941(6) 0.3574(4) 0.0500(17) Uani 1 1 d . . . . .
C17 C 0.1305(6) 0.6838(6) 0.4446(4) 0.0490(17) Uani 1 1 d . . . . .
C10 C 0.4115(7) 0.6797(6) 0.1169(4) 0.057(2) Uani 1 1 d . . . . .
H10 H 0.355782 0.650943 0.148000 0.068 Uiso 1 1 calc R U . . .
C43 C 0.9187(8) 0.7145(7) 0.8490(4) 0.068(2) Uani 1 1 d . . . . .
H43 H 0.885653 0.642208 0.829165 0.082 Uiso 1 1 calc R U . . .
C12 C 0.2882(7) 0.5442(6) 0.3081(4) 0.0491(17) Uani 1 1 d . . . . .
C37 C 0.3011(7) 0.6659(6) 0.6761(4) 0.0507(17) Uani 1 1 d . . . . .
C27 C 0.0678(7) 0.7356(6) 0.5563(4) 0.0506(18) Uani 1 1 d . . . . .
C4 C 0.6954(8) 0.6243(7) -0.0064(4) 0.061(2) Uani 1 1 d . . . . .
H4 H 0.706648 0.678179 -0.035773 0.073 Uiso 1 1 calc R U . . .
C38 C 0.3391(7) 0.7403(6) 0.6291(4) 0.059(2) Uani 1 1 d . . . . .
H38 H 0.416832 0.777064 0.624013 0.071 Uiso 1 1 calc R U . . .
C36 C 0.1887(8) 0.6165(7) 0.6842(4) 0.066(2) Uani 1 1 d . . . . .
H36 H 0.162748 0.567301 0.717276 0.079 Uiso 1 1 calc R U . . .
C39 C 0.2617(7) 0.7609(6) 0.5890(4) 0.059(2) Uani 1 1 d . . . . .
H39 H 0.287599 0.810446 0.556101 0.071 Uiso 1 1 calc R U . . .
C34 C 0.1480(7) 0.7096(6) 0.5971(4) 0.0501(17) Uani 1 1 d . . . . .
C28 C -0.0059(4) 0.7723(4) 0.5973(3) 0.056(2) Uani 1 1 d G . . . .
C29 C -0.1167(5) 0.7439(4) 0.5755(2) 0.070(3) Uani 1 1 d G . . . .
H29 H -0.148306 0.700070 0.533618 0.084 Uiso 1 1 calc R U . . .
C30 C -0.1813(4) 0.7798(5) 0.6152(3) 0.083(3) Uani 1 1 d G U . . .
H30 H -0.257014 0.760393 0.600325 0.100 Uiso 1 1 calc R U . . .
C31 C -0.1351(5) 0.8440(6) 0.6765(3) 0.093(3) Uani 1 1 d G U . . .
H31 H -0.179190 0.868455 0.703593 0.112 Uiso 1 1 calc R U . . .
C32 C -0.0243(5) 0.8723(5) 0.6982(3) 0.086(3) Uani 1 1 d G U . . .
H32 H 0.007343 0.916197 0.740152 0.103 Uiso 1 1 calc R U . . .
C33 C 0.0403(4) 0.8365(5) 0.6586(3) 0.069(2) Uani 1 1 d G U . . .
H33 H 0.116054 0.855875 0.673445 0.082 Uiso 1 1 calc R U . . .
C35 C 0.1122(7) 0.6368(7) 0.6450(4) 0.0576(19) Uani 1 1 d . . . . .
H35 H 0.034724 0.600662 0.651136 0.069 Uiso 1 1 calc R U . . .
C18 C 0.1350(6) 0.5878(6) 0.4561(4) 0.0494(17) Uani 1 1 d . . . . .
H18 H 0.101426 0.552392 0.494186 0.059 Uiso 1 1 calc R U . . .
C47 C 0.8987(8) 0.8692(7) 0.8823(4) 0.064(2) Uani 1 1 d . . . . .
C3 C 0.7489(8) 0.5582(7) -0.0160(4) 0.065(2) Uani 1 1 d . . . . .
H3 H 0.797784 0.566639 -0.051431 0.078 Uiso 1 1 calc R U . . .
C7 C 0.5687(8) 0.7591(7) 0.0261(4) 0.063(2) Uani 1 1 d . . . . .
H7 H 0.625084 0.786764 -0.004741 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4161(8) 0.7645(7) 0.0844(4) 0.060(2) Uani 1 1 d . . . . .
H9 H 0.365175 0.794811 0.093419 0.072 Uiso 1 1 calc R U . . .
O4 O 0.3583(7) 0.7594(8) 0.8737(4) 0.124(3) Uani 1 1 d . U . . .
C15 C 0.2390(9) 0.6927(7) 0.3480(4) 0.071(3) Uani 1 1 d . . . . .
H15 H 0.275823 0.730826 0.311627 0.085 Uiso 1 1 calc R U . . .
C51 C 0.6498(9) 0.9774(7) 0.9083(4) 0.062(2) Uani 1 1 d . . . . .
H51 H 0.590048 0.997065 0.914463 0.074 Uiso 1 1 calc R U . . .
C16 C 0.1838(9) 0.7350(7) 0.3921(4) 0.070(3) Uani 1 1 d . . . . .
H16 H 0.183677 0.801683 0.384806 0.084 Uiso 1 1 calc R U . . .
C8 C 0.4963(9) 0.8055(8) 0.0381(5) 0.074(3) Uani 1 1 d . . . . .
H8 H 0.501245 0.864547 0.015015 0.089 Uiso 1 1 calc R U . . .
C50 C 0.7525(11) 1.0431(8) 0.9330(5) 0.087(3) Uani 1 1 d . . . . .
H50 H 0.765894 1.109759 0.957551 0.104 Uiso 1 1 calc R U . . .
C49 C 0.8423(10) 1.0160(7) 0.9234(5) 0.079(3) Uani 1 1 d . . . . .
H49 H 0.916485 1.064150 0.939824 0.095 Uiso 1 1 calc R U . . .
C44 C 1.0301(9) 0.7597(9) 0.8741(6) 0.087(3) Uani 1 1 d . . . . .
H44 H 1.072975 0.719550 0.872871 0.105 Uiso 1 1 calc R U . . .
C46 C 1.0136(10) 0.9236(9) 0.9047(6) 0.091(3) Uani 1 1 d . . . . .
H46 H 1.045362 0.997234 0.921465 0.109 Uiso 1 1 calc R U . . .
C45 C 1.0774(10) 0.8694(10) 0.9018(6) 0.106(4) Uani 1 1 d . . . . .
H45 H 1.153940 0.904273 0.918160 0.128 Uiso 1 1 calc R U . . .
N9 N 0.1066(3) 0.6161(3) 0.1446(2) 0.0259(9) Uani 1 1 d D U . . .
O1 O 0.1457(7) 0.5392(6) 0.1345(4) 0.110(2) Uani 1 1 d D U . . .
O2 O 0.1338(11) 0.6963(10) 0.1203(7) 0.238(5) Uani 1 1 d D U . . .
O3 O 0.0254(10) 0.5885(12) 0.1897(7) 0.218(5) Uani 1 1 d D 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
Pt1 N1 1.994(6) . ?
Pt1 N8 2.007(6) 2_666 ?
Pt1 N3 1.996(6) . ?
Pt1 N2 2.011(6) . ?
Pt2 N4 2.012(5) 2_666 ?
Pt2 N6 2.011(6) . ?
Pt2 N7 1.978(7) . ?
Pt2 N5 2.000(7) . ?
N1 C5 1.357(9) . ?
N1 C1 1.356(9) . ?
N8 N7 1.353(8) . ?
N8 C42 1.318(10) . ?
N10 O5 1.342(9) . ?
N10 O6 1.260(9) . ?
N10 O4 1.168(10) . ?
N4 N3 1.371(8) . ?
N4 C13 1.310(9) . ?
N3 C11 1.349(8) . ?
N2 C6 1.343(9) . ?
N2 C10 1.355(9) . ?
N6 C52 1.338(10) . ?
N6 C48 1.353(11) . ?
N7 C40 1.363(9) . ?
N5 C43 1.328(10) . ?
N5 C47 1.344(10) . ?
C5 C6 1.472(10) . ?
C5 C4 1.382(10) . ?
C6 C7 1.385(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.397(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.366(11) . ?
C52 H52 0.9500 . ?
C52 C51 1.394(10) . ?
C42 H42 0.9500 . ?
C42 C41 1.378(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.383(10) . ?
C19 H19 0.9500 . ?
C19 C14 1.383(10) . ?
C19 C18 1.394(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(11) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C21 C20 1.487(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.375(12) . ?
C41 C37 1.488(10) . ?
C48 C47 1.460(12) . ?
C48 C49 1.396(11) . ?
C20 C17 1.507(9) . ?
C20 C27 1.350(10) . ?
C14 C12 1.458(9) . ?
C14 C15 1.407(10) . ?
C17 C18 1.398(10) . ?
C17 C16 1.352(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.367(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(13) . ?
C37 C38 1.391(11) . ?
C37 C36 1.373(12) . ?
C27 C34 1.490(10) . ?
C27 C28 1.509(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.409(11) . ?
C36 H36 0.9500 . ?
C36 C35 1.388(11) . ?
C39 H39 0.9500 . ?
C39 C34 1.390(11) . ?
C34 C35 1.388(11) . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C18 H18 0.9500 . ?
C47 C46 1.417(14) . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.382(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.390(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(10) . ?
C51 H51 0.9500 . ?
C51 C50 1.323(15) . ?
C16 H16 0.9500 . ?
C8 H8 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.407(15) . ?
C49 H49 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.428(15) . ?
C46 H46 0.9500 . ?
C46 C45 1.350(15) . ?
C45 H45 0.9500 . ?
N9 O1 1.375(8) . ?
N9 O2 1.167(11) . ?
N9 O3 1.368(10) . ?

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
N1 Pt1 N8 95.3(2) . 2_666 ?
N1 Pt1 N3 177.4(2) . . ?
N1 Pt1 N2 80.7(2) . . ?
N8 Pt1 N2 173.6(3) 2_666 . ?
N3 Pt1 N8 86.9(2) . 2_666 ?
N3 Pt1 N2 97.3(2) . . ?
N6 Pt2 N4 177.3(3) . 2_666 ?
N7 Pt2 N4 86.1(2) . 2_666 ?
N7 Pt2 N6 96.4(3) . . ?
N7 Pt2 N5 177.0(2) . . ?
N5 Pt2 N4 96.6(2) . 2_666 ?
N5 Pt2 N6 80.9(3) . . ?
C5 N1 Pt1 115.3(4) . . ?
C1 N1 Pt1 125.6(5) . . ?
C1 N1 C5 119.1(6) . . ?
N7 N8 Pt1 119.8(5) . 2_666 ?
C42 N8 Pt1 130.4(5) . 2_666 ?
C42 N8 N7 109.4(6) . . ?
O6 N10 O5 112.7(7) . . ?
O4 N10 O5 118.0(7) . . ?
O4 N10 O6 129.3(8) . . ?
N3 N4 Pt2 119.6(4) . 2_666 ?
C13 N4 Pt2 131.0(5) . 2_666 ?
C13 N4 N3 109.2(6) . . ?
N4 N3 Pt1 120.3(4) . . ?
C11 N3 Pt1 133.4(5) . . ?
C11 N3 N4 106.3(6) . . ?
C6 N2 Pt1 114.0(5) . . ?
C6 N2 C10 119.2(6) . . ?
C10 N2 Pt1 126.6(5) . . ?
C52 N6 Pt2 125.4(6) . . ?
C52 N6 C48 120.8(7) . . ?
C48 N6 Pt2 113.8(5) . . ?
N8 N7 Pt2 121.0(5) . . ?
N8 N7 C40 107.4(6) . . ?
C40 N7 Pt2 131.6(5) . . ?
C43 N5 Pt2 125.4(6) . . ?
C43 N5 C47 120.5(8) . . ?
C47 N5 Pt2 114.1(5) . . ?
N1 C5 C6 113.6(6) . . ?
N1 C5 C4 120.7(7) . . ?
C4 C5 C6 125.6(7) . . ?
N2 C6 C5 115.3(6) . . ?
N2 C6 C7 121.1(7) . . ?
C7 C6 C5 123.5(7) . . ?
N7 C40 H40 125.8 . . ?
N7 C40 C41 108.4(7) . . ?
C41 C40 H40 125.8 . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.5(7) . . ?
C2 C1 H1 119.2 . . ?
N6 C52 H52 119.6 . . ?
N6 C52 C51 120.8(8) . . ?
C51 C52 H52 119.6 . . ?
N8 C42 H42 125.0 . . ?
N8 C42 C41 109.9(8) . . ?
C41 C42 H42 125.0 . . ?
N4 C13 H13 124.9 . . ?
N4 C13 C12 110.2(7) . . ?
C12 C13 H13 124.9 . . ?
C14 C19 H19 119.4 . . ?
C14 C19 C18 121.2(6) . . ?
C18 C19 H19 119.4 . . ?
N3 C11 H11 124.9 . . ?
N3 C11 C12 110.1(7) . . ?
C12 C11 H11 124.9 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C20 120.1(5) . . ?
C26 C21 C20 119.8(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(7) . . ?
C3 C2 H2 119.9 . . ?
C40 C41 C37 125.8(7) . . ?
C42 C41 C40 104.8(7) . . ?
C42 C41 C37 129.3(8) . . ?
N6 C48 C47 114.7(7) . . ?
N6 C48 C49 119.9(9) . . ?
C49 C48 C47 125.2(9) . . ?
C21 C20 C17 111.6(6) . . ?
C27 C20 C21 123.6(6) . . ?
C27 C20 C17 124.7(7) . . ?
C19 C14 C12 121.6(6) . . ?
C19 C14 C15 117.5(6) . . ?
C15 C14 C12 120.9(7) . . ?
C18 C17 C20 121.6(6) . . ?
C16 C17 C20 120.1(7) . . ?
C16 C17 C18 118.3(6) . . ?
N2 C10 H10 119.0 . . ?
N2 C10 C9 122.0(8) . . ?
C9 C10 H10 119.0 . . ?
N5 C43 H43 118.8 . . ?
N5 C43 C44 122.5(9) . . ?
C44 C43 H43 118.8 . . ?
C13 C12 C14 127.2(7) . . ?
C11 C12 C13 104.1(6) . . ?
C11 C12 C14 128.6(7) . . ?
C38 C37 C41 119.8(7) . . ?
C36 C37 C41 121.0(7) . . ?
C36 C37 C38 119.1(7) . . ?
C20 C27 C34 121.2(6) . . ?
C20 C27 C28 123.4(6) . . ?
C34 C27 C28 115.5(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 119.9(8) . . ?
C3 C4 H4 120.0 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(8) . . ?
C39 C38 H38 120.2 . . ?
C37 C36 H36 119.3 . . ?
C37 C36 C35 121.4(8) . . ?
C35 C36 H36 119.3 . . ?
C38 C39 H39 119.6 . . ?
C34 C39 C38 120.7(7) . . ?
C34 C39 H39 119.6 . . ?
C39 C34 C27 120.0(7) . . ?
C35 C34 C27 121.4(7) . . ?
C35 C34 C39 118.6(7) . . ?
C29 C28 C27 122.2(5) . . ?
C29 C28 C33 120.0 . . ?
C33 C28 C27 117.8(5) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.5(8) . . ?
C34 C35 H35 119.8 . . ?
C19 C18 C17 120.7(7) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N5 C47 C48 115.5(8) . . ?
N5 C47 C46 120.3(8) . . ?
C46 C47 C48 124.2(8) . . ?
C2 C3 C4 118.6(8) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(9) . . ?
C8 C7 H7 120.2 . . ?
C10 C9 H9 120.4 . . ?
C10 C9 C8 119.1(7) . . ?
C8 C9 H9 120.4 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(8) . . ?
C16 C15 H15 119.8 . . ?
C52 C51 H51 120.2 . . ?
C50 C51 C52 119.5(8) . . ?
C50 C51 H51 120.2 . . ?
C17 C16 C15 121.9(7) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C7 C8 C9 118.8(8) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C51 C50 H50 119.5 . . ?
C51 C50 C49 121.0(8) . . ?
C49 C50 H50 119.5 . . ?
C48 C49 C50 117.9(10) . . ?
C48 C49 H49 121.0 . . ?
C50 C49 H49 121.0 . . ?
C43 C44 H44 121.5 . . ?
C43 C44 C45 117.0(10) . . ?
C45 C44 H44 121.5 . . ?
C47 C46 H46 120.5 . . ?
C45 C46 C47 119.1(9) . . ?
C45 C46 H46 120.5 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(10) . . ?
C46 C45 H45 119.9 . . ?
O2 N9 O1 128.8(9) . . ?
O2 N9 O3 120.1(10) . . ?
O3 N9 O1 111.1(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N1 C5 C6 -3.0(8) . . . . ?
Pt1 N1 C5 C4 -179.0(6) . . . . ?
Pt1 N1 C1 C2 179.4(6) . . . . ?
Pt1 N8 N7 Pt2 -5.5(7) 2_666 . . . ?
Pt1 N8 N7 C40 174.0(4) 2_666 . . . ?
Pt1 N8 C42 C41 -174.3(5) 2_666 . . . ?
Pt1 N3 C11 C12 -179.3(5) . . . . ?
Pt1 N2 C6 C5 11.1(8) . . . . ?
Pt1 N2 C6 C7 -169.7(6) . . . . ?
Pt1 N2 C10 C9 170.5(6) . . . . ?
Pt2 N4 N3 Pt1 2.3(7) 2_666 . . . ?
Pt2 N4 N3 C11 -178.2(5) 2_666 . . . ?
Pt2 N4 C13 C12 177.6(5) 2_666 . . . ?
Pt2 N6 C52 C51 -179.0(6) . . . . ?
Pt2 N6 C48 C47 -6.9(9) . . . . ?
Pt2 N6 C48 C49 177.6(7) . . . . ?
Pt2 N7 C40 C41 -179.6(5) . . . . ?
Pt2 N5 C43 C44 176.3(8) . . . . ?
Pt2 N5 C47 C48 7.3(10) . . . . ?
Pt2 N5 C47 C46 -171.9(8) . . . . ?
N1 C5 C6 N2 -5.4(10) . . . . ?
N1 C5 C6 C7 175.4(7) . . . . ?
N1 C5 C4 C3 -0.7(13) . . . . ?
N1 C1 C2 C3 -0.2(13) . . . . ?
N8 N7 C40 C41 0.9(8) . . . . ?
N8 C42 C41 C40 2.1(8) . . . . ?
N8 C42 C41 C37 179.9(7) . . . . ?
N4 N3 C11 C12 1.3(9) . . . . ?
N4 C13 C12 C11 -1.3(9) . . . . ?
N4 C13 C12 C14 175.8(7) . . . . ?
N3 N4 C13 C12 2.1(9) . . . . ?
N3 C11 C12 C13 -0.1(9) . . . . ?
N3 C11 C12 C14 -177.1(7) . . . . ?
N2 C6 C7 C8 -4.2(13) . . . . ?
N2 C10 C9 C8 1.1(13) . . . . ?
N6 C52 C51 C50 -0.8(12) . . . . ?
N6 C48 C47 N5 -0.2(12) . . . . ?
N6 C48 C47 C46 178.9(9) . . . . ?
N6 C48 C49 C50 3.2(14) . . . . ?
N7 N8 C42 C41 -1.6(8) . . . . ?
N7 C40 C41 C42 -1.9(8) . . . . ?
N7 C40 C41 C37 -179.7(6) . . . . ?
N5 C43 C44 C45 -1.7(16) . . . . ?
N5 C47 C46 C45 -7.2(17) . . . . ?
C5 N1 C1 C2 0.2(11) . . . . ?
C5 C6 C7 C8 175.0(8) . . . . ?
C5 C4 C3 C2 0.7(13) . . . . ?
C6 N2 C10 C9 -4.0(12) . . . . ?
C6 C5 C4 C3 -176.2(8) . . . . ?
C6 C7 C8 C9 1.2(14) . . . . ?
C40 C41 C37 C38 16.9(11) . . . . ?
C40 C41 C37 C36 -159.4(8) . . . . ?
C1 N1 C5 C6 176.2(7) . . . . ?
C1 N1 C5 C4 0.2(11) . . . . ?
C1 C2 C3 C4 -0.3(13) . . . . ?
C52 N6 C48 C47 172.3(7) . . . . ?
C52 N6 C48 C49 -3.2(12) . . . . ?
C52 C51 C50 C49 0.9(15) . . . . ?
C42 N8 N7 Pt2 -179.1(4) . . . . ?
C42 N8 N7 C40 0.4(7) . . . . ?
C42 C41 C37 C38 -160.4(8) . . . . ?
C42 C41 C37 C36 23.3(12) . . . . ?
C13 N4 N3 Pt1 178.4(5) . . . . ?
C13 N4 N3 C11 -2.1(8) . . . . ?
C19 C14 C12 C13 33.1(13) . . . . ?
C19 C14 C12 C11 -150.5(9) . . . . ?
C19 C14 C15 C16 -1.7(14) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C20 C17 C18 -136.8(7) . . . . ?
C21 C20 C17 C16 40.6(11) . . . . ?
C21 C20 C27 C34 -169.7(7) . . . . ?
C21 C20 C27 C28 9.2(12) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C21 C20 C17 61.1(8) . . . . ?
C22 C21 C20 C27 -122.7(7) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C26 C21 C20 C17 -117.5(6) . . . . ?
C26 C21 C20 C27 58.7(10) . . . . ?
C41 C37 C38 C39 -178.6(7) . . . . ?
C41 C37 C36 C35 178.3(7) . . . . ?
C48 N6 C52 C51 1.9(11) . . . . ?
C48 C47 C46 C45 173.7(11) . . . . ?
C20 C21 C22 C23 -178.6(6) . . . . ?
C20 C21 C26 C25 178.6(6) . . . . ?
C20 C17 C18 C19 174.2(7) . . . . ?
C20 C17 C16 C15 -175.2(9) . . . . ?
C20 C27 C34 C39 55.3(11) . . . . ?
C20 C27 C34 C35 -126.6(9) . . . . ?
C20 C27 C28 C29 38.2(10) . . . . ?
C20 C27 C28 C33 -141.9(7) . . . . ?
C14 C19 C18 C17 1.7(12) . . . . ?
C14 C15 C16 C17 0.1(16) . . . . ?
C17 C20 C27 C34 6.0(13) . . . . ?
C17 C20 C27 C28 -175.2(7) . . . . ?
C10 N2 C6 C5 -173.8(7) . . . . ?
C10 N2 C6 C7 5.5(11) . . . . ?
C10 C9 C8 C7 0.3(14) . . . . ?
C43 N5 C47 C48 -173.3(8) . . . . ?
C43 N5 C47 C46 7.6(13) . . . . ?
C43 C44 C45 C46 2.0(19) . . . . ?
C12 C14 C15 C16 174.0(9) . . . . ?
C37 C38 C39 C34 1.5(12) . . . . ?
C37 C36 C35 C34 -1.0(13) . . . . ?
C27 C20 C17 C18 47.1(12) . . . . ?
C27 C20 C17 C16 -135.5(9) . . . . ?
C27 C34 C35 C36 -177.8(7) . . . . ?
C27 C28 C29 C30 180.0(6) . . . . ?
C27 C28 C33 C32 -180.0(6) . . . . ?
C4 C5 C6 N2 170.3(8) . . . . ?
C4 C5 C6 C7 -8.9(13) . . . . ?
C38 C37 C36 C35 1.9(12) . . . . ?
C38 C39 C34 C27 177.6(7) . . . . ?
C38 C39 C34 C35 -0.6(11) . . . . ?
C36 C37 C38 C39 -2.2(12) . . . . ?
C39 C34 C35 C36 0.3(12) . . . . ?
C34 C27 C28 C29 -143.0(6) . . . . ?
C34 C27 C28 C33 37.0(8) . . . . ?
C28 C27 C34 C39 -123.6(7) . . . . ?
C28 C27 C34 C35 54.5(10) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C18 C19 C14 C12 -174.8(8) . . . . ?
C18 C19 C14 C15 0.8(12) . . . . ?
C18 C17 C16 C15 2.3(14) . . . . ?
C47 N5 C43 C44 -3.1(14) . . . . ?
C47 C48 C49 C50 -171.7(9) . . . . ?
C47 C46 C45 C44 2(2) . . . . ?
C15 C14 C12 C13 -142.4(9) . . . . ?
C15 C14 C12 C11 34.0(13) . . . . ?
C51 C50 C49 C48 -2.1(15) . . . . ?
C16 C17 C18 C19 -3.3(13) . . . . ?
C49 C48 C47 N5 175.0(9) . . . . ?
C49 C48 C47 C46 -5.9(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.044 -0.146 -0.282 1190.4 260.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
