# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_acnpm_ome_a
_database_code_depnum_ccdc_archive 'CCDC 2528323'
loop_
_audit_author_name
_audit_author_address
'Susnata Pramanik'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2026-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H8 N2 O2)'
_chemical_formula_sum            'C32 H16 N4 O4'
_chemical_formula_weight         520.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.994(3)
_cell_length_b                   16.658(6)
_cell_length_c                   20.028(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.265(15)
_cell_angle_gamma                90
_cell_volume                     2323.6(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8513
_cell_measurement_temperature    303.00
_cell_measurement_theta_max      28.207
_cell_measurement_theta_min      2.381
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1614 before and 0.0971 after correction.
The Ratio of minimum to maximum transmission is 0.8098.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45810
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.042
_diffrn_ambient_temperature      303.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3635
_reflns_number_total             5099
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5099
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.057
_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)+(0.1735P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2470
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00F(H00F), C00M(H00M), C00N(H00N), C00T(H00T), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C013(H013)
1.b Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C014(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.3557(3) 0.53552(11) 0.92135(8) 0.0280(4) Uani 1 1 d . . . . .
O002 O -0.0767(3) 0.63712(10) 0.81371(8) 0.0327(5) Uani 1 1 d . . . . .
O003 O 0.1423(3) 0.36052(11) 0.56403(8) 0.0303(5) Uani 1 1 d . . . . .
O004 O 0.5800(3) 0.25749(11) 0.67414(9) 0.0345(5) Uani 1 1 d . . . . .
N005 N -0.0873(3) 0.32315(13) 0.90374(10) 0.0322(5) Uani 1 1 d . . . . .
N006 N 0.6084(3) 0.56909(14) 0.58112(11) 0.0370(6) Uani 1 1 d . . . . .
N007 N -0.1621(3) 0.57309(14) 0.95889(10) 0.0342(6) Uani 1 1 d . . . . .
N008 N 0.6645(4) 0.31737(14) 0.52990(11) 0.0362(6) Uani 1 1 d . . . . .
C009 C 0.0621(4) 0.33241(14) 0.67627(11) 0.0236(5) Uani 1 1 d . . . . .
H009 H 0.072828 0.277385 0.669676 0.028 Uiso 1 1 calc R U . . .
C00A C -0.0030(3) 0.44169(15) 0.74928(10) 0.0210(5) Uani 1 1 d . . . . .
C00B C 0.0276(3) 0.49425(14) 0.69516(11) 0.0209(5) Uani 1 1 d . . . . .
C00C C 0.0802(3) 0.46871(14) 0.63329(11) 0.0219(5) Uani 1 1 d . . . . .
C00D C -0.1269(4) 0.53018(15) 0.91749(11) 0.0242(5) Uani 1 1 d . . . . .
C00E C -0.0864(3) 0.47193(14) 0.86796(11) 0.0227(5) Uani 1 1 d . . . . .
C00F C 0.4925(3) 0.53433(15) 0.74742(11) 0.0245(5) Uani 1 1 d . . . . .
H00F H 0.513632 0.570087 0.713202 0.029 Uiso 1 1 calc R U . . .
C00G C 0.5101(3) 0.45324(15) 0.73754(11) 0.0220(5) Uani 1 1 d . . . . .
C00H C -0.0445(4) 0.57896(14) 0.78034(11) 0.0239(5) Uani 1 1 d . . . . .
C00I C 0.0938(3) 0.38397(14) 0.62426(11) 0.0236(5) Uani 1 1 d . . . . .
C00J C -0.0475(3) 0.49189(14) 0.80463(11) 0.0212(5) Uani 1 1 d . . . . .
C00K C 0.4096(3) 0.51182(15) 0.86194(12) 0.0241(5) Uani 1 1 d . . . . .
C00L C 0.0081(3) 0.57528(14) 0.71080(12) 0.0231(5) Uani 1 1 d . . . . .
C00M C 0.4422(4) 0.56322(15) 0.80952(11) 0.0254(5) Uani 1 1 d . . . . .
H00M H 0.430510 0.618281 0.815643 0.030 Uiso 1 1 calc R U . . .
C00N C 0.0144(3) 0.36054(15) 0.73869(11) 0.0233(5) Uani 1 1 d . . . . .
H00N H -0.005467 0.324414 0.772779 0.028 Uiso 1 1 calc R U . . .
C00O C 0.4800(3) 0.40134(14) 0.79221(11) 0.0227(5) Uani 1 1 d . . . . .
C00P C 0.5028(4) 0.32025(14) 0.77725(12) 0.0244(5) Uani 1 1 d . . . . .
C00Q C 0.5536(3) 0.40233(15) 0.68266(11) 0.0237(5) Uani 1 1 d . . . . .
C00R C 0.4286(3) 0.42765(14) 0.85410(11) 0.0236(5) Uani 1 1 d . . . . .
C00S C -0.0869(4) 0.38981(15) 0.88875(11) 0.0248(5) Uani 1 1 d . . . . .
C00T C 0.1147(4) 0.52902(16) 0.58610(11) 0.0274(6) Uani 1 1 d . . . . .
H00T H 0.149950 0.514709 0.544055 0.033 Uiso 1 1 calc R U . . .
C00U C 0.5507(4) 0.31602(14) 0.70727(12) 0.0259(6) Uani 1 1 d . . . . .
C00V C 0.5939(4) 0.42165(15) 0.61934(11) 0.0259(5) Uani 1 1 d . . . . .
C00W C 0.4259(4) 0.28773(15) 0.88765(12) 0.0297(6) Uani 1 1 d . . . . .
H00W H 0.407622 0.249373 0.920205 0.036 Uiso 1 1 calc R U . . .
C00X C 0.6315(4) 0.36176(16) 0.57051(12) 0.0272(6) Uani 1 1 d . . . . .
C00Y C 0.4011(4) 0.36779(15) 0.90239(12) 0.0287(6) Uani 1 1 d . . . . .
H00Y H 0.366127 0.382488 0.944384 0.034 Uiso 1 1 calc R U . . .
C00Z C 0.0401(4) 0.63353(15) 0.66488(12) 0.0283(6) Uani 1 1 d . . . . .
H00Z H 0.025232 0.687616 0.674716 0.034 Uiso 1 1 calc R U . . .
C010 C 0.6005(4) 0.50315(16) 0.59736(12) 0.0289(6) Uani 1 1 d . . . . .
C011 C 0.0962(4) 0.60893(16) 0.60225(12) 0.0307(6) Uani 1 1 d . . . . .
H011 H 0.121483 0.647750 0.570870 0.037 Uiso 1 1 calc R U . . .
C012 C 0.3384(4) 0.61986(15) 0.93348(13) 0.0316(6) Uani 1 1 d . . . . .
H01A H 0.246276 0.642714 0.900377 0.047 Uiso 1 1 calc R U . . .
H01B H 0.460778 0.645231 0.930885 0.047 Uiso 1 1 calc R U . . .
H01C H 0.296735 0.628146 0.977306 0.047 Uiso 1 1 calc R U . . .
C013 C 0.4780(4) 0.26247(15) 0.82466(12) 0.0305(6) Uani 1 1 d . . . . .
H013 H 0.495110 0.208361 0.815457 0.037 Uiso 1 1 calc R U . . .
C014 C 0.1512(4) 0.27574(16) 0.55025(13) 0.0349(6) Uani 1 1 d . . . . .
H01D H 0.184444 0.267786 0.505266 0.052 Uiso 1 1 calc R U . . .
H01E H 0.028446 0.251765 0.555097 0.052 Uiso 1 1 calc R U . . .
H01F H 0.246722 0.251192 0.581201 0.052 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
O001 C00K 1.340(3) . ?
O001 C012 1.433(3) . ?
O002 C00H 1.210(3) . ?
O003 C00I 1.341(3) . ?
O003 C014 1.441(3) . ?
O004 C00U 1.207(3) . ?
N005 C00S 1.150(3) . ?
N006 C010 1.148(3) . ?
N007 C00D 1.139(3) . ?
N008 C00X 1.138(3) . ?
C009 H009 0.9300 . ?
C009 C00I 1.384(3) . ?
C009 C00N 1.404(3) . ?
C00A C00B 1.425(3) . ?
C00A C00J 1.445(3) . ?
C00A C00N 1.375(3) . ?
C00B C00C 1.391(3) . ?
C00B C00L 1.395(3) . ?
C00C C00I 1.427(3) . ?
C00C C00T 1.415(3) . ?
C00D C00E 1.434(3) . ?
C00E C00J 1.363(3) . ?
C00E C00S 1.430(3) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.372(3) . ?
C00F C00M 1.408(3) . ?
C00G C00O 1.426(3) . ?
C00G C00Q 1.443(3) . ?
C00H C00J 1.531(3) . ?
C00H C00L 1.474(3) . ?
C00K C00M 1.390(3) . ?
C00K C00R 1.418(3) . ?
C00L C00Z 1.369(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O C00P 1.396(3) . ?
C00O C00R 1.393(3) . ?
C00P C00U 1.473(3) . ?
C00P C013 1.374(3) . ?
C00Q C00U 1.521(3) . ?
C00Q C00V 1.363(3) . ?
C00R C00Y 1.414(3) . ?
C00T H00T 0.9300 . ?
C00T C011 1.379(4) . ?
C00V C00X 1.438(3) . ?
C00V C010 1.429(4) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.380(4) . ?
C00W C013 1.409(3) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.409(3) . ?
C011 H011 0.9300 . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C013 H013 0.9300 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?

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
C00K O001 C012 118.31(19) . . ?
C00I O003 C014 118.5(2) . . ?
C00I C009 H009 119.0 . . ?
C00I C009 C00N 122.1(2) . . ?
C00N C009 H009 119.0 . . ?
C00B C00A C00J 106.6(2) . . ?
C00N C00A C00B 117.72(19) . . ?
C00N C00A C00J 135.7(2) . . ?
C00C C00B C00A 124.1(2) . . ?
C00C C00B C00L 122.3(2) . . ?
C00L C00B C00A 113.5(2) . . ?
C00B C00C C00I 116.2(2) . . ?
C00B C00C C00T 116.9(2) . . ?
C00T C00C C00I 126.9(2) . . ?
N007 C00D C00E 176.3(3) . . ?
C00J C00E C00D 123.2(2) . . ?
C00J C00E C00S 120.7(2) . . ?
C00S C00E C00D 116.1(2) . . ?
C00G C00F H00F 120.1 . . ?
C00G C00F C00M 119.8(2) . . ?
C00M C00F H00F 120.1 . . ?
C00F C00G C00O 117.7(2) . . ?
C00F C00G C00Q 135.8(2) . . ?
C00O C00G C00Q 106.6(2) . . ?
O002 C00H C00J 125.1(2) . . ?
O002 C00H C00L 129.1(2) . . ?
C00L C00H C00J 105.83(18) . . ?
O003 C00I C009 124.6(2) . . ?
O003 C00I C00C 115.3(2) . . ?
C009 C00I C00C 120.1(2) . . ?
C00A C00J C00H 107.12(18) . . ?
C00E C00J C00A 130.4(2) . . ?
C00E C00J C00H 122.5(2) . . ?
O001 C00K C00M 124.6(2) . . ?
O001 C00K C00R 115.2(2) . . ?
C00M C00K C00R 120.1(2) . . ?
C00B C00L C00H 106.88(19) . . ?
C00Z C00L C00B 120.6(2) . . ?
C00Z C00L C00H 132.5(2) . . ?
C00F C00M H00M 119.0 . . ?
C00K C00M C00F 121.9(2) . . ?
C00K C00M H00M 119.0 . . ?
C009 C00N H00N 120.1 . . ?
C00A C00N C009 119.8(2) . . ?
C00A C00N H00N 120.1 . . ?
C00P C00O C00G 113.2(2) . . ?
C00R C00O C00G 124.1(2) . . ?
C00R C00O C00P 122.6(2) . . ?
C00O C00P C00U 106.92(19) . . ?
C013 C00P C00O 120.4(2) . . ?
C013 C00P C00U 132.7(2) . . ?
C00G C00Q C00U 107.39(19) . . ?
C00V C00Q C00G 130.3(2) . . ?
C00V C00Q C00U 122.3(2) . . ?
C00O C00R C00K 116.4(2) . . ?
C00O C00R C00Y 116.7(2) . . ?
C00Y C00R C00K 126.9(2) . . ?
N005 C00S C00E 178.2(2) . . ?
C00C C00T H00T 119.9 . . ?
C011 C00T C00C 120.2(2) . . ?
C011 C00T H00T 119.9 . . ?
O004 C00U C00P 128.8(2) . . ?
O004 C00U C00Q 125.3(2) . . ?
C00P C00U C00Q 105.91(18) . . ?
C00Q C00V C00X 122.4(2) . . ?
C00Q C00V C010 121.8(2) . . ?
C010 C00V C00X 115.9(2) . . ?
C00Y C00W H00W 119.1 . . ?
C00Y C00W C013 121.9(2) . . ?
C013 C00W H00W 119.1 . . ?
N008 C00X C00V 176.5(3) . . ?
C00R C00Y H00Y 119.8 . . ?
C00W C00Y C00R 120.5(2) . . ?
C00W C00Y H00Y 119.8 . . ?
C00L C00Z H00Z 121.1 . . ?
C00L C00Z C011 117.9(2) . . ?
C011 C00Z H00Z 121.1 . . ?
N006 C010 C00V 178.3(3) . . ?
C00T C011 C00Z 122.0(2) . . ?
C00T C011 H011 119.0 . . ?
C00Z C011 H011 119.0 . . ?
O001 C012 H01A 109.5 . . ?
O001 C012 H01B 109.5 . . ?
O001 C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00P C013 C00W 118.0(2) . . ?
C00P C013 H013 121.0 . . ?
C00W C013 H013 121.0 . . ?
O003 C014 H01D 109.5 . . ?
O003 C014 H01E 109.5 . . ?
O003 C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 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
O001 C00K C00M C00F -177.8(2) . . . . ?
O001 C00K C00R C00O 178.5(2) . . . . ?
O001 C00K C00R C00Y -1.6(4) . . . . ?
O002 C00H C00J C00A 179.5(2) . . . . ?
O002 C00H C00J C00E -0.5(4) . . . . ?
O002 C00H C00L C00B -179.4(3) . . . . ?
O002 C00H C00L C00Z 1.8(5) . . . . ?
C00A C00B C00C C00I 3.1(3) . . . . ?
C00A C00B C00C C00T -176.8(2) . . . . ?
C00A C00B C00L C00H -1.4(3) . . . . ?
C00A C00B C00L C00Z 177.6(2) . . . . ?
C00B C00A C00J C00E -179.2(2) . . . . ?
C00B C00A C00J C00H 0.7(3) . . . . ?
C00B C00A C00N C009 0.4(3) . . . . ?
C00B C00C C00I O003 179.2(2) . . . . ?
C00B C00C C00I C009 -2.3(3) . . . . ?
C00B C00C C00T C011 0.1(4) . . . . ?
C00B C00L C00Z C011 -1.1(4) . . . . ?
C00C C00B C00L C00H -178.8(2) . . . . ?
C00C C00B C00L C00Z 0.2(4) . . . . ?
C00C C00T C011 C00Z -1.1(4) . . . . ?
C00D C00E C00J C00A 179.6(2) . . . . ?
C00D C00E C00J C00H -0.4(4) . . . . ?
C00F C00G C00O C00P -179.5(2) . . . . ?
C00F C00G C00O C00R 2.0(4) . . . . ?
C00F C00G C00Q C00U 179.5(3) . . . . ?
C00F C00G C00Q C00V 0.3(5) . . . . ?
C00G C00F C00M C00K 0.1(4) . . . . ?
C00G C00O C00P C00U -0.3(3) . . . . ?
C00G C00O C00P C013 -179.8(2) . . . . ?
C00G C00O C00R C00K -1.2(4) . . . . ?
C00G C00O C00R C00Y 178.9(2) . . . . ?
C00G C00Q C00U O004 179.5(3) . . . . ?
C00G C00Q C00U C00P 0.5(3) . . . . ?
C00G C00Q C00V C00X -179.1(2) . . . . ?
C00G C00Q C00V C010 0.6(4) . . . . ?
C00H C00L C00Z C011 177.6(3) . . . . ?
C00I C009 C00N C00A 0.3(4) . . . . ?
C00I C00C C00T C011 -179.8(2) . . . . ?
C00J C00A C00B C00C 177.8(2) . . . . ?
C00J C00A C00B C00L 0.4(3) . . . . ?
C00J C00A C00N C009 -179.6(2) . . . . ?
C00J C00H C00L C00B 1.8(3) . . . . ?
C00J C00H C00L C00Z -177.1(3) . . . . ?
C00K C00R C00Y C00W -179.6(2) . . . . ?
C00L C00B C00C C00I -179.7(2) . . . . ?
C00L C00B C00C C00T 0.3(4) . . . . ?
C00L C00H C00J C00A -1.5(3) . . . . ?
C00L C00H C00J C00E 178.4(2) . . . . ?
C00L C00Z C011 C00T 1.5(4) . . . . ?
C00M C00F C00G C00O -1.3(3) . . . . ?
C00M C00F C00G C00Q 178.4(3) . . . . ?
C00M C00K C00R C00O -0.1(4) . . . . ?
C00M C00K C00R C00Y 179.8(2) . . . . ?
C00N C009 C00I O003 179.0(2) . . . . ?
C00N C009 C00I C00C 0.6(4) . . . . ?
C00N C00A C00B C00C -2.3(4) . . . . ?
C00N C00A C00B C00L -179.6(2) . . . . ?
C00N C00A C00J C00E 0.8(5) . . . . ?
C00N C00A C00J C00H -179.2(3) . . . . ?
C00O C00G C00Q C00U -0.7(3) . . . . ?
C00O C00G C00Q C00V -179.9(3) . . . . ?
C00O C00P C00U O004 -179.1(3) . . . . ?
C00O C00P C00U C00Q -0.1(3) . . . . ?
C00O C00P C013 C00W 1.2(4) . . . . ?
C00O C00R C00Y C00W 0.3(4) . . . . ?
C00P C00O C00R C00K -179.6(2) . . . . ?
C00P C00O C00R C00Y 0.5(4) . . . . ?
C00Q C00G C00O C00P 0.7(3) . . . . ?
C00Q C00G C00O C00R -177.9(2) . . . . ?
C00R C00K C00M C00F 0.7(4) . . . . ?
C00R C00O C00P C00U 178.2(2) . . . . ?
C00R C00O C00P C013 -1.3(4) . . . . ?
C00S C00E C00J C00A 0.2(4) . . . . ?
C00S C00E C00J C00H -179.7(2) . . . . ?
C00T C00C C00I O003 -0.9(4) . . . . ?
C00T C00C C00I C009 177.7(2) . . . . ?
C00U C00P C013 C00W -178.1(3) . . . . ?
C00U C00Q C00V C00X 1.8(4) . . . . ?
C00U C00Q C00V C010 -178.5(2) . . . . ?
C00V C00Q C00U O004 -1.2(4) . . . . ?
C00V C00Q C00U C00P 179.8(2) . . . . ?
C00Y C00W C013 C00P -0.5(4) . . . . ?
C012 O001 C00K C00M -3.0(4) . . . . ?
C012 O001 C00K C00R 178.4(2) . . . . ?
C013 C00P C00U O004 0.3(5) . . . . ?
C013 C00P C00U C00Q 179.3(3) . . . . ?
C013 C00W C00Y C00R -0.3(4) . . . . ?
C014 O003 C00I C009 4.0(4) . . . . ?
C014 O003 C00I C00C -177.5(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_ACNP
_database_code_depnum_ccdc_archive 'CCDC 2528322'
loop_
_audit_author_name
_audit_author_address
'Susnata Pramanik'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2026-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C15 H6 N2 O), 2(C14 H6 N3 O)'
_chemical_formula_sum            'C88 H36 N14 O6'
_chemical_formula_weight         1385.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.1201(5)
_cell_length_b                   16.0962(7)
_cell_length_c                   20.8415(10)
_cell_angle_alpha                89.550(2)
_cell_angle_beta                 82.058(2)
_cell_angle_gamma                79.0000(10)
_cell_volume                     3300.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            98561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.154
_diffrn_reflns_theta_min         1.974
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10465
_reflns_number_total             14582
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    ?
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.368
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         14582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.368
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2067
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C6(H4), C7(H1), C11(H6), C12(H5), C13(H2), C15(H3), C20(H11), C21(H7),
 C26(H10), C27(H9), C28(H8), C29(H12), C34(H17), C35(H18), C36(H13), C41(H14),
 C42(H15), C43(H16), C49(H22), C50(H19), C53(H24), C54(H20), C55(H21), C58(H23),
  C64(H28), C65(H25), C68(H30), C69(H26), C70(H27), C72(H29), C80(H31),
 C82(H32), C83(H36), C84(H35), C86(H34), C87(H33)
;
_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
O1 O 0.8012(2) 0.33966(10) 0.68175(8) 0.0765(5) Uani 1 1 d . . . . .
O2 O 0.17984(17) 0.16345(9) 0.71785(8) 0.0638(4) Uani 1 1 d . . . . .
O3 O 0.78385(17) 0.84002(9) 0.78617(8) 0.0623(4) Uani 1 1 d . . . . .
O4 O 0.49449(17) 0.43083(10) 0.74003(8) 0.0681(5) Uani 1 1 d . . . . .
O5 O 0.1563(2) 0.66406(10) 0.82105(8) 0.0762(5) Uani 1 1 d . . . . .
O6 O 0.49300(16) 0.93141(9) 0.75917(8) 0.0622(4) Uani 1 1 d . . . . .
N1 N 0.8216(3) 0.44778(19) 0.42913(12) 0.0959(8) Uani 1 1 d . . . . .
N2 N 0.8228(3) 0.23202(16) 0.54740(13) 0.0917(8) Uani 1 1 d . . . . .
N3 N 0.1640(3) 0.27042(16) 0.58621(12) 0.0888(7) Uani 1 1 d . . . . .
N4 N 0.16616(17) 0.01968(11) 0.74630(9) 0.0554(5) Uani 1 1 d . . . . .
N5 N 0.1555(3) 0.0568(2) 0.46987(12) 0.1020(9) Uani 1 1 d . . . . .
N6 N 0.8103(3) 0.72904(16) 0.91650(12) 0.0874(7) Uani 1 1 d . . . . .
N7 N 0.8484(3) 0.93540(19) 1.03141(12) 0.0987(8) Uani 1 1 d . . . . .
N8 N 0.80383(18) 0.98344(12) 0.75859(10) 0.0574(5) Uani 1 1 d . . . . .
N9 N 0.4811(2) 0.12565(13) 0.62243(11) 0.0702(6) Uani 1 1 d . . . . .
N10 N 0.4912(2) 0.38450(13) 0.58845(11) 0.0756(6) Uani 1 1 d . . . . .
N11 N 0.1931(3) 0.54118(18) 1.06758(12) 0.0900(7) Uani 1 1 d . . . . .
N12 N 0.1569(3) 0.76553(16) 0.95466(12) 0.0863(7) Uani 1 1 d . . . . .
N13 N 0.4723(2) 0.62534(13) 0.87992(11) 0.0729(6) Uani 1 1 d . . . . .
N14 N 0.4858(2) 0.88400(13) 0.91140(11) 0.0716(6) Uani 1 1 d . . . . .
C1 C 0.8217(2) 0.42454(18) 0.47989(12) 0.0682(7) Uani 1 1 d . . . . .
C2 C 0.8197(2) 0.39230(15) 0.54491(11) 0.0575(6) Uani 1 1 d . . . . .
C3 C 0.8191(2) 0.44303(14) 0.59546(11) 0.0519(5) Uani 1 1 d . . . . .
C4 C 0.8085(2) 0.41096(14) 0.66592(10) 0.0526(5) Uani 1 1 d . . . . .
C5 C 0.8093(2) 0.48442(12) 0.70662(10) 0.0475(5) Uani 1 1 d . . . . .
C6 C 0.8013(2) 0.49450(14) 0.77179(11) 0.0544(5) Uani 1 1 d . . . . .
H4 H 0.791662 0.449686 0.799361 0.065 Uiso 1 1 calc R U . . .
C7 C 0.8080(2) 0.57409(14) 0.79641(12) 0.0599(6) Uani 1 1 d . . . . .
H1 H 0.803004 0.581752 0.840921 0.072 Uiso 1 1 calc R U . . .
C8 C 0.8206(3) 0.30291(18) 0.54957(12) 0.0676(6) Uani 1 1 d . . . . .
C9 C 0.82153(19) 0.55259(13) 0.66519(11) 0.0471(5) Uani 1 1 d . . . . .
C10 C 0.82501(19) 0.53252(13) 0.59878(11) 0.0507(5) Uani 1 1 d . . . . .
C11 C 0.8337(2) 0.59592(15) 0.55451(12) 0.0616(6) Uani 1 1 d . . . . .
H6 H 0.835209 0.585495 0.510556 0.074 Uiso 1 1 calc R U . . .
C12 C 0.8402(2) 0.67770(16) 0.57765(15) 0.0720(7) Uani 1 1 d . . . . .
H5 H 0.845677 0.720577 0.547797 0.086 Uiso 1 1 calc R U . . .
C13 C 0.8388(2) 0.69633(14) 0.64153(14) 0.0643(6) Uani 1 1 d . . . . .
H2 H 0.844830 0.750632 0.654118 0.077 Uiso 1 1 calc R U . . .
C14 C 0.8281(2) 0.63288(13) 0.68901(12) 0.0527(5) Uani 1 1 d . . . . .
C15 C 0.8217(2) 0.64135(14) 0.75635(12) 0.0589(6) Uani 1 1 d . . . . .
H3 H 0.826810 0.693189 0.774263 0.071 Uiso 1 1 calc R U . . .
C16 C 0.1632(3) 0.19982(17) 0.58891(11) 0.0626(6) Uani 1 1 d . . . . .
C17 C 0.1608(2) 0.11117(15) 0.58454(10) 0.0548(5) Uani 1 1 d . . . . .
C18 C 0.16113(18) 0.06009(13) 0.63597(10) 0.0468(5) Uani 1 1 d . . . . .
C19 C 0.17000(19) 0.09288(12) 0.70418(10) 0.0440(4) Uani 1 1 d . . . . .
C20 C 0.16857(19) 0.01051(13) 0.81164(10) 0.0464(5) Uani 1 1 d . . . . .
H11 H 0.176906 0.055462 0.837578 0.056 Uiso 1 1 calc R U . . .
C21 C 0.15804(19) -0.06917(13) 0.83830(11) 0.0500(5) Uani 1 1 d . . . . .
H7 H 0.160090 -0.076605 0.882472 0.060 Uiso 1 1 calc R U . . .
C22 C 0.1565(3) 0.07974(18) 0.52049(12) 0.0681(7) Uani 1 1 d . . . . .
C23 C 0.15194(18) -0.02913(13) 0.64166(10) 0.0460(5) Uani 1 1 d . . . . .
C24 C 0.15334(17) -0.04883(12) 0.70772(9) 0.0413(4) Uani 1 1 d . . . . .
C25 C 0.14269(18) -0.12805(12) 0.73344(11) 0.0462(5) Uani 1 1 d . . . . .
C26 C 0.1301(2) -0.19135(14) 0.68907(12) 0.0581(6) Uani 1 1 d . . . . .
H10 H 0.122054 -0.245264 0.703398 0.070 Uiso 1 1 calc R U . . .
C27 C 0.1298(2) -0.17251(15) 0.62507(13) 0.0668(7) Uani 1 1 d . . . . .
H9 H 0.121793 -0.214966 0.596654 0.080 Uiso 1 1 calc R U . . .
C28 C 0.1409(2) -0.09235(15) 0.59967(12) 0.0595(6) Uani 1 1 d . . . . .
H8 H 0.140712 -0.082363 0.555668 0.071 Uiso 1 1 calc R U . . .
C29 C 0.14489(19) -0.13579(13) 0.80094(11) 0.0520(5) Uani 1 1 d . . . . .
H12 H 0.137240 -0.187223 0.820307 0.062 Uiso 1 1 calc R U . . .
C30 C 0.8137(3) 0.79924(16) 0.91351(11) 0.0619(6) Uani 1 1 d . . . . .
C31 C 0.8202(2) 0.88713(15) 0.91826(10) 0.0544(5) Uani 1 1 d . . . . .
C32 C 0.81388(18) 0.93950(13) 0.86793(10) 0.0475(5) Uani 1 1 d . . . . .
C33 C 0.82522(18) 1.02884(13) 0.86342(10) 0.0455(5) Uani 1 1 d . . . . .
C34 C 0.8427(2) 1.09023(15) 0.90542(12) 0.0586(6) Uani 1 1 d . . . . .
H17 H 0.846356 1.078709 0.949000 0.070 Uiso 1 1 calc R U . . .
C35 C 0.8549(2) 1.17057(15) 0.88127(13) 0.0661(7) Uani 1 1 d . . . . .
H18 H 0.866180 1.211892 0.909882 0.079 Uiso 1 1 calc R U . . .
C36 C 0.8510(2) 1.19088(14) 0.81729(13) 0.0595(6) Uani 1 1 d . . . . .
H13 H 0.860550 1.244712 0.803355 0.071 Uiso 1 1 calc R U . . .
C37 C 0.8363(3) 0.91566(17) 0.98170(12) 0.0663(6) Uani 1 1 d . . . . .
C38 C 0.79781(19) 0.90940(12) 0.80030(10) 0.0448(4) Uani 1 1 d . . . . .
C39 C 0.81959(17) 1.05044(12) 0.79789(10) 0.0408(4) Uani 1 1 d . . . . .
C40 C 0.83239(18) 1.12977(12) 0.77268(11) 0.0479(5) Uani 1 1 d . . . . .
C41 C 0.8272(2) 1.13904(13) 0.70562(11) 0.0539(5) Uani 1 1 d . . . . .
H14 H 0.835868 1.190564 0.686652 0.065 Uiso 1 1 calc R U . . .
C42 C 0.8096(2) 1.07405(13) 0.66804(11) 0.0523(5) Uani 1 1 d . . . . .
H15 H 0.805743 1.082569 0.624101 0.063 Uiso 1 1 calc R U . . .
C43 C 0.7973(2) 0.99457(13) 0.69397(10) 0.0489(5) Uani 1 1 d . . . . .
H16 H 0.785076 0.950815 0.667881 0.059 Uiso 1 1 calc R U . . .
C44 C 0.4828(2) 0.18872(15) 0.64591(11) 0.0533(5) Uani 1 1 d . . . . .
C45 C 0.4863(2) 0.26935(13) 0.67417(10) 0.0491(5) Uani 1 1 d . . . . .
C46 C 0.48707(19) 0.28036(13) 0.73822(10) 0.0484(5) Uani 1 1 d . . . . .
C47 C 0.4963(2) 0.36572(13) 0.76858(11) 0.0483(5) Uani 1 1 d . . . . .
C48 C 0.5033(2) 0.34888(14) 0.83768(11) 0.0515(5) Uani 1 1 d . . . . .
C49 C 0.5141(2) 0.39929(15) 0.88845(12) 0.0596(6) Uani 1 1 d . . . . .
H22 H 0.520807 0.455718 0.882449 0.072 Uiso 1 1 calc R U . . .
C50 C 0.5146(3) 0.36339(17) 0.94947(13) 0.0704(7) Uani 1 1 d . . . . .
H19 H 0.521961 0.396986 0.984414 0.085 Uiso 1 1 calc R U . . .
C51 C 0.4893(2) 0.33694(14) 0.62854(11) 0.0561(5) Uani 1 1 d . . . . .
C52 C 0.48301(18) 0.21963(13) 0.79094(10) 0.0453(5) Uani 1 1 d . . . . .
C53 C 0.4706(2) 0.13617(13) 0.79489(11) 0.0534(5) Uani 1 1 d . . . . .
H24 H 0.463982 0.105454 0.758245 0.064 Uiso 1 1 calc R U . . .
C54 C 0.4681(2) 0.09818(14) 0.85684(12) 0.0600(6) Uani 1 1 d . . . . .
H20 H 0.458298 0.041971 0.860222 0.072 Uiso 1 1 calc R U . . .
C55 C 0.4796(2) 0.14072(15) 0.91127(12) 0.0626(6) Uani 1 1 d . . . . .
H21 H 0.478365 0.113083 0.950644 0.075 Uiso 1 1 calc R U . . .
C56 C 0.4935(2) 0.22695(15) 0.90871(11) 0.0542(5) Uani 1 1 d . . . . .
C57 C 0.49419(18) 0.26358(13) 0.84742(10) 0.0462(5) Uani 1 1 d . . . . .
C58 C 0.5047(2) 0.28018(17) 0.96006(12) 0.0671(6) Uani 1 1 d . . . . .
H23 H 0.505460 0.258907 1.001656 0.080 Uiso 1 1 calc R U . . .
C59 C 0.1798(2) 0.56859(18) 1.01824(12) 0.0654(6) Uani 1 1 d . . . . .
C60 C 0.1659(2) 0.60468(15) 0.95546(11) 0.0544(5) Uani 1 1 d . . . . .
C61 C 0.15911(19) 0.55598(14) 0.90429(10) 0.0495(5) Uani 1 1 d . . . . .
C62 C 0.1563(2) 0.59155(13) 0.83548(10) 0.0503(5) Uani 1 1 d . . . . .
C63 C 0.15456(19) 0.51938(12) 0.79350(10) 0.0451(5) Uani 1 1 d . . . . .
C64 C 0.1561(2) 0.51165(13) 0.72822(10) 0.0511(5) Uani 1 1 d . . . . .
H28 H 0.160258 0.557871 0.701476 0.061 Uiso 1 1 calc R U . . .
C65 C 0.1512(2) 0.43249(14) 0.70260(11) 0.0562(5) Uani 1 1 d . . . . .
H25 H 0.151996 0.426386 0.658209 0.067 Uiso 1 1 calc R U . . .
C66 C 0.1608(3) 0.69423(17) 0.95207(11) 0.0646(6) Uani 1 1 d . . . . .
C67 C 0.15600(19) 0.46593(13) 0.89935(10) 0.0480(5) Uani 1 1 d . . . . .
C68 C 0.1568(2) 0.40029(15) 0.94240(12) 0.0574(6) Uani 1 1 d . . . . .
H30 H 0.161435 0.408957 0.986035 0.069 Uiso 1 1 calc R U . . .
C69 C 0.1504(2) 0.31926(15) 0.91822(13) 0.0640(6) Uani 1 1 d . . . . .
H26 H 0.150678 0.274924 0.947109 0.077 Uiso 1 1 calc R U . . .
C70 C 0.1439(2) 0.30313(14) 0.85486(13) 0.0581(6) Uani 1 1 d . . . . .
H27 H 0.138449 0.249038 0.841520 0.070 Uiso 1 1 calc R U . . .
C71 C 0.14548(19) 0.36924(12) 0.80886(11) 0.0488(5) Uani 1 1 d . . . . .
C72 C 0.1453(2) 0.36277(14) 0.74171(12) 0.0562(5) Uani 1 1 d . . . . .
H29 H 0.141069 0.311099 0.723228 0.067 Uiso 1 1 calc R U . . .
C73 C 0.15113(18) 0.44864(12) 0.83347(10) 0.0451(5) Uani 1 1 d . . . . .
C74 C 0.4757(2) 0.68884(14) 0.85636(11) 0.0537(5) Uani 1 1 d . . . . .
C75 C 0.48103(19) 0.76942(13) 0.82712(10) 0.0478(5) Uani 1 1 d . . . . .
C76 C 0.48194(18) 0.78135(13) 0.76272(10) 0.0476(5) Uani 1 1 d . . . . .
C77 C 0.47662(18) 0.72147(13) 0.71110(10) 0.0466(5) Uani 1 1 d . . . . .
C78 C 0.48635(18) 0.76636(13) 0.65288(10) 0.0482(5) Uani 1 1 d . . . . .
C79 C 0.4848(2) 0.73063(15) 0.59203(11) 0.0568(6) Uani 1 1 d . . . . .
C80 C 0.4978(3) 0.78377(18) 0.53868(12) 0.0711(7) Uani 1 1 d . . . . .
H31 H 0.497681 0.762879 0.497211 0.085 Uiso 1 1 calc R U . . .
C81 C 0.4846(2) 0.83645(14) 0.87188(11) 0.0531(5) Uani 1 1 d . . . . .
C82 C 0.4644(2) 0.63785(14) 0.70910(12) 0.0565(5) Uani 1 1 d . . . . .
H32 H 0.458584 0.606396 0.746653 0.068 Uiso 1 1 calc R U . . .
C83 C 0.4611(2) 0.60131(15) 0.64775(13) 0.0664(6) Uani 1 1 d . . . . .
H36 H 0.450812 0.545212 0.645944 0.080 Uiso 1 1 calc R U . . .
C84 C 0.4722(2) 0.64451(16) 0.59130(12) 0.0645(6) Uani 1 1 d . . . . .
H35 H 0.471588 0.617296 0.552181 0.077 Uiso 1 1 calc R U . . .
C85 C 0.49807(19) 0.85095(13) 0.66111(10) 0.0497(5) Uani 1 1 d . . . . .
C86 C 0.5107(2) 0.90210(15) 0.60855(12) 0.0605(6) Uani 1 1 d . . . . .
H34 H 0.518997 0.958179 0.613448 0.073 Uiso 1 1 calc R U . . .
C87 C 0.5107(3) 0.86700(18) 0.54718(12) 0.0719(7) Uani 1 1 d . . . . .
H33 H 0.519713 0.900696 0.510981 0.086 Uiso 1 1 calc R U . . .
C88 C 0.49273(19) 0.86672(13) 0.73031(10) 0.0462(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.205(2) . ?
O2 C19 1.199(2) . ?
O3 C38 1.196(2) . ?
O4 C47 1.199(2) . ?
O5 C62 1.203(2) . ?
O6 C88 1.207(2) . ?
N1 C1 1.119(3) . ?
N2 C8 1.138(3) . ?
N3 C16 1.139(3) . ?
N4 C19 1.467(3) . ?
N4 C20 1.372(3) . ?
N4 C24 1.406(3) . ?
N5 C22 1.122(3) . ?
N6 C30 1.138(3) . ?
N7 C37 1.115(3) . ?
N8 C38 1.475(3) . ?
N8 C39 1.405(3) . ?
N8 C43 1.366(3) . ?
N9 C44 1.134(3) . ?
N10 C51 1.129(3) . ?
N11 C59 1.131(3) . ?
N12 C66 1.142(3) . ?
N13 C74 1.135(3) . ?
N14 C81 1.132(3) . ?
C1 C2 1.446(3) . ?
C2 C3 1.337(3) . ?
C2 C8 1.440(4) . ?
C3 C4 1.549(3) . ?
C3 C10 1.456(3) . ?
C4 C5 1.463(3) . ?
C5 C6 1.359(3) . ?
C5 C9 1.404(3) . ?
C6 H4 0.9300 . ?
C6 C7 1.401(3) . ?
C7 H1 0.9300 . ?
C7 C15 1.378(3) . ?
C9 C10 1.418(3) . ?
C9 C14 1.405(3) . ?
C10 C11 1.378(3) . ?
C11 H6 0.9300 . ?
C11 C12 1.422(4) . ?
C12 H5 0.9300 . ?
C12 C13 1.365(4) . ?
C13 H2 0.9300 . ?
C13 C14 1.425(3) . ?
C14 C15 1.403(3) . ?
C15 H3 0.9300 . ?
C16 C17 1.436(3) . ?
C17 C18 1.346(3) . ?
C17 C22 1.440(3) . ?
C18 C19 1.540(3) . ?
C18 C23 1.460(3) . ?
C20 H11 0.9300 . ?
C20 C21 1.411(3) . ?
C21 H7 0.9300 . ?
C21 C29 1.367(3) . ?
C23 C24 1.412(3) . ?
C23 C28 1.378(3) . ?
C24 C25 1.397(3) . ?
C25 C26 1.416(3) . ?
C25 C29 1.414(3) . ?
C26 H10 0.9300 . ?
C26 C27 1.366(4) . ?
C27 H9 0.9300 . ?
C27 C28 1.409(3) . ?
C28 H8 0.9300 . ?
C29 H12 0.9300 . ?
C30 C31 1.434(3) . ?
C31 C32 1.341(3) . ?
C31 C37 1.443(3) . ?
C32 C33 1.466(3) . ?
C32 C38 1.534(3) . ?
C33 C34 1.377(3) . ?
C33 C39 1.413(3) . ?
C34 H17 0.9300 . ?
C34 C35 1.405(3) . ?
C35 H18 0.9300 . ?
C35 C36 1.374(4) . ?
C36 H13 0.9300 . ?
C36 C40 1.414(3) . ?
C39 C40 1.399(3) . ?
C40 C41 1.411(3) . ?
C41 H14 0.9300 . ?
C41 C42 1.364(3) . ?
C42 H15 0.9300 . ?
C42 C43 1.406(3) . ?
C43 H16 0.9300 . ?
C44 C45 1.438(3) . ?
C45 C46 1.349(3) . ?
C45 C51 1.441(3) . ?
C46 C47 1.541(3) . ?
C46 C52 1.466(3) . ?
C47 C48 1.472(3) . ?
C48 C49 1.367(3) . ?
C48 C57 1.405(3) . ?
C49 H22 0.9300 . ?
C49 C50 1.393(4) . ?
C50 H19 0.9300 . ?
C50 C58 1.376(3) . ?
C52 C53 1.374(3) . ?
C52 C57 1.407(3) . ?
C53 H24 0.9300 . ?
C53 C54 1.423(3) . ?
C54 H20 0.9300 . ?
C54 C55 1.360(3) . ?
C55 H21 0.9300 . ?
C55 C56 1.421(3) . ?
C56 C57 1.402(3) . ?
C56 C58 1.406(3) . ?
C58 H23 0.9300 . ?
C59 C60 1.441(3) . ?
C60 C61 1.346(3) . ?
C60 C66 1.434(3) . ?
C61 C62 1.542(3) . ?
C61 C67 1.460(3) . ?
C62 C63 1.464(3) . ?
C63 C64 1.365(3) . ?
C63 C73 1.409(3) . ?
C64 H28 0.9300 . ?
C64 C65 1.397(3) . ?
C65 H25 0.9300 . ?
C65 C72 1.388(3) . ?
C67 C68 1.380(3) . ?
C67 C73 1.412(3) . ?
C68 H30 0.9300 . ?
C68 C69 1.418(3) . ?
C69 H26 0.9300 . ?
C69 C70 1.361(4) . ?
C70 H27 0.9300 . ?
C70 C71 1.428(3) . ?
C71 C72 1.404(3) . ?
C71 C73 1.395(3) . ?
C72 H29 0.9300 . ?
C74 C75 1.436(3) . ?
C75 C76 1.354(3) . ?
C75 C81 1.441(3) . ?
C76 C77 1.463(3) . ?
C76 C88 1.542(3) . ?
C77 C78 1.409(3) . ?
C77 C82 1.376(3) . ?
C78 C79 1.400(3) . ?
C78 C85 1.403(3) . ?
C79 C80 1.405(3) . ?
C79 C84 1.416(3) . ?
C80 H31 0.9300 . ?
C80 C87 1.386(4) . ?
C82 H32 0.9300 . ?
C82 C83 1.419(3) . ?
C83 H36 0.9300 . ?
C83 C84 1.364(4) . ?
C84 H35 0.9300 . ?
C85 C86 1.372(3) . ?
C85 C88 1.458(3) . ?
C86 H34 0.9300 . ?
C86 C87 1.402(4) . ?
C87 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 N4 C19 131.98(19) . . ?
C20 N4 C24 120.37(18) . . ?
C24 N4 C19 107.61(17) . . ?
C39 N8 C38 107.40(17) . . ?
C43 N8 C38 132.05(19) . . ?
C43 N8 C39 120.55(18) . . ?
N1 C1 C2 178.1(3) . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 C8 124.1(2) . . ?
C8 C2 C1 114.7(2) . . ?
C2 C3 C4 122.0(2) . . ?
C2 C3 C10 131.0(2) . . ?
C10 C3 C4 106.92(19) . . ?
O1 C4 C3 125.4(2) . . ?
O1 C4 C5 129.0(2) . . ?
C5 C4 C3 105.58(17) . . ?
C6 C5 C4 132.05(19) . . ?
C6 C5 C9 120.7(2) . . ?
C9 C5 C4 107.23(18) . . ?
C5 C6 H4 120.8 . . ?
C5 C6 C7 118.3(2) . . ?
C7 C6 H4 120.8 . . ?
C6 C7 H1 119.2 . . ?
C15 C7 C6 121.7(2) . . ?
C15 C7 H1 119.2 . . ?
N2 C8 C2 173.9(3) . . ?
C5 C9 C10 113.91(19) . . ?
C5 C9 C14 121.8(2) . . ?
C14 C9 C10 124.3(2) . . ?
C9 C10 C3 106.32(18) . . ?
C11 C10 C3 135.5(2) . . ?
C11 C10 C9 118.2(2) . . ?
C10 C11 H6 120.8 . . ?
C10 C11 C12 118.4(2) . . ?
C12 C11 H6 120.8 . . ?
C11 C12 H5 118.4 . . ?
C13 C12 C11 123.2(2) . . ?
C13 C12 H5 118.4 . . ?
C12 C13 H2 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C14 C13 H2 119.9 . . ?
C9 C14 C13 115.7(2) . . ?
C15 C14 C9 116.4(2) . . ?
C15 C14 C13 127.9(2) . . ?
C7 C15 C14 121.1(2) . . ?
C7 C15 H3 119.5 . . ?
C14 C15 H3 119.5 . . ?
N3 C16 C17 173.4(3) . . ?
C16 C17 C22 115.2(2) . . ?
C18 C17 C16 123.4(2) . . ?
C18 C17 C22 121.5(2) . . ?
C17 C18 C19 121.59(19) . . ?
C17 C18 C23 131.2(2) . . ?
C23 C18 C19 107.18(17) . . ?
O2 C19 N4 129.01(19) . . ?
O2 C19 C18 125.78(19) . . ?
N4 C19 C18 105.20(16) . . ?
N4 C20 H11 121.0 . . ?
N4 C20 C21 117.98(19) . . ?
C21 C20 H11 121.0 . . ?
C20 C21 H7 119.1 . . ?
C29 C21 C20 121.8(2) . . ?
C29 C21 H7 119.1 . . ?
N5 C22 C17 178.0(3) . . ?
C24 C23 C18 106.51(17) . . ?
C28 C23 C18 135.5(2) . . ?
C28 C23 C24 117.9(2) . . ?
N4 C24 C23 113.48(18) . . ?
C25 C24 N4 122.29(19) . . ?
C25 C24 C23 124.23(18) . . ?
C24 C25 C26 116.4(2) . . ?
C24 C25 C29 116.25(19) . . ?
C29 C25 C26 127.4(2) . . ?
C25 C26 H10 120.3 . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 H10 120.3 . . ?
C26 C27 H9 118.2 . . ?
C26 C27 C28 123.7(2) . . ?
C28 C27 H9 118.2 . . ?
C23 C28 C27 118.3(2) . . ?
C23 C28 H8 120.8 . . ?
C27 C28 H8 120.8 . . ?
C21 C29 C25 121.33(19) . . ?
C21 C29 H12 119.3 . . ?
C25 C29 H12 119.3 . . ?
N6 C30 C31 172.7(3) . . ?
C30 C31 C37 114.9(2) . . ?
C32 C31 C30 123.3(2) . . ?
C32 C31 C37 121.8(2) . . ?
C31 C32 C33 130.5(2) . . ?
C31 C32 C38 122.04(19) . . ?
C33 C32 C38 107.45(17) . . ?
C34 C33 C32 135.9(2) . . ?
C34 C33 C39 117.9(2) . . ?
C39 C33 C32 106.18(17) . . ?
C33 C34 H17 120.6 . . ?
C33 C34 C35 118.9(2) . . ?
C35 C34 H17 120.6 . . ?
C34 C35 H18 118.5 . . ?
C36 C35 C34 123.0(2) . . ?
C36 C35 H18 118.5 . . ?
C35 C36 H13 120.0 . . ?
C35 C36 C40 119.9(2) . . ?
C40 C36 H13 120.0 . . ?
N7 C37 C31 177.9(3) . . ?
O3 C38 N8 128.95(19) . . ?
O3 C38 C32 125.85(19) . . ?
N8 C38 C32 105.20(16) . . ?
N8 C39 C33 113.76(17) . . ?
C40 C39 N8 121.93(19) . . ?
C40 C39 C33 124.29(19) . . ?
C39 C40 C36 116.1(2) . . ?
C39 C40 C41 116.24(19) . . ?
C41 C40 C36 127.7(2) . . ?
C40 C41 H14 119.3 . . ?
C42 C41 C40 121.4(2) . . ?
C42 C41 H14 119.3 . . ?
C41 C42 H15 119.1 . . ?
C41 C42 C43 121.7(2) . . ?
C43 C42 H15 119.1 . . ?
N8 C43 C42 118.1(2) . . ?
N8 C43 H16 121.0 . . ?
C42 C43 H16 121.0 . . ?
N9 C44 C45 178.6(3) . . ?
C44 C45 C51 114.54(19) . . ?
C46 C45 C44 122.4(2) . . ?
C46 C45 C51 123.0(2) . . ?
C45 C46 C47 122.81(19) . . ?
C45 C46 C52 130.1(2) . . ?
C52 C46 C47 107.04(18) . . ?
O4 C47 C46 125.2(2) . . ?
O4 C47 C48 129.5(2) . . ?
C48 C47 C46 105.28(17) . . ?
C49 C48 C47 132.4(2) . . ?
C49 C48 C57 120.4(2) . . ?
C57 C48 C47 107.21(19) . . ?
C48 C49 H22 121.1 . . ?
C48 C49 C50 117.9(2) . . ?
C50 C49 H22 121.1 . . ?
C49 C50 H19 118.7 . . ?
C58 C50 C49 122.6(2) . . ?
C58 C50 H19 118.7 . . ?
N10 C51 C45 173.6(3) . . ?
C53 C52 C46 134.5(2) . . ?
C53 C52 C57 119.3(2) . . ?
C57 C52 C46 106.27(18) . . ?
C52 C53 H24 121.0 . . ?
C52 C53 C54 117.9(2) . . ?
C54 C53 H24 121.0 . . ?
C53 C54 H20 118.7 . . ?
C55 C54 C53 122.7(2) . . ?
C55 C54 H20 118.7 . . ?
C54 C55 H21 119.6 . . ?
C54 C55 C56 120.8(2) . . ?
C56 C55 H21 119.6 . . ?
C57 C56 C55 115.8(2) . . ?
C57 C56 C58 116.2(2) . . ?
C58 C56 C55 128.1(2) . . ?
C48 C57 C52 114.14(19) . . ?
C56 C57 C48 122.2(2) . . ?
C56 C57 C52 123.6(2) . . ?
C50 C58 C56 120.7(2) . . ?
C50 C58 H23 119.6 . . ?
C56 C58 H23 119.6 . . ?
N11 C59 C60 178.4(3) . . ?
C61 C60 C59 121.0(2) . . ?
C61 C60 C66 123.5(2) . . ?
C66 C60 C59 115.4(2) . . ?
C60 C61 C62 122.1(2) . . ?
C60 C61 C67 131.0(2) . . ?
C67 C61 C62 106.89(18) . . ?
O5 C62 C61 125.6(2) . . ?
O5 C62 C63 128.7(2) . . ?
C63 C62 C61 105.70(17) . . ?
C64 C63 C62 132.37(18) . . ?
C64 C63 C73 120.48(19) . . ?
C73 C63 C62 107.15(18) . . ?
C63 C64 H28 120.9 . . ?
C63 C64 C65 118.29(19) . . ?
C65 C64 H28 120.9 . . ?
C64 C65 H25 119.2 . . ?
C72 C65 C64 121.7(2) . . ?
C72 C65 H25 119.2 . . ?
N12 C66 C60 174.5(3) . . ?
C68 C67 C61 135.2(2) . . ?
C68 C67 C73 118.4(2) . . ?
C73 C67 C61 106.45(17) . . ?
C67 C68 H30 120.9 . . ?
C67 C68 C69 118.1(2) . . ?
C69 C68 H30 120.9 . . ?
C68 C69 H26 118.4 . . ?
C70 C69 C68 123.3(2) . . ?
C70 C69 H26 118.4 . . ?
C69 C70 H27 120.0 . . ?
C69 C70 C71 120.0(2) . . ?
C71 C70 H27 120.0 . . ?
C72 C71 C70 127.3(2) . . ?
C73 C71 C70 116.0(2) . . ?
C73 C71 C72 116.64(19) . . ?
C65 C72 C71 120.8(2) . . ?
C65 C72 H29 119.6 . . ?
C71 C72 H29 119.6 . . ?
C63 C73 C67 113.76(19) . . ?
C71 C73 C63 122.1(2) . . ?
C71 C73 C67 124.18(19) . . ?
N13 C74 C75 179.3(3) . . ?
C74 C75 C81 114.61(19) . . ?
C76 C75 C74 122.6(2) . . ?
C76 C75 C81 122.8(2) . . ?
C75 C76 C77 130.0(2) . . ?
C75 C76 C88 123.14(19) . . ?
C77 C76 C88 106.89(18) . . ?
C78 C77 C76 106.20(18) . . ?
C82 C77 C76 134.7(2) . . ?
C82 C77 C78 119.1(2) . . ?
C79 C78 C77 123.6(2) . . ?
C79 C78 C85 122.5(2) . . ?
C85 C78 C77 113.9(2) . . ?
C78 C79 C80 116.4(2) . . ?
C78 C79 C84 116.1(2) . . ?
C80 C79 C84 127.5(2) . . ?
C79 C80 H31 119.6 . . ?
C87 C80 C79 120.7(2) . . ?
C87 C80 H31 119.6 . . ?
N14 C81 C75 173.7(2) . . ?
C77 C82 H32 121.2 . . ?
C77 C82 C83 117.7(2) . . ?
C83 C82 H32 121.2 . . ?
C82 C83 H36 118.4 . . ?
C84 C83 C82 123.1(2) . . ?
C84 C83 H36 118.4 . . ?
C79 C84 H35 119.9 . . ?
C83 C84 C79 120.3(2) . . ?
C83 C84 H35 119.9 . . ?
C78 C85 C88 107.53(19) . . ?
C86 C85 C78 120.4(2) . . ?
C86 C85 C88 132.0(2) . . ?
C85 C86 H34 121.1 . . ?
C85 C86 C87 117.8(2) . . ?
C87 C86 H34 121.1 . . ?
C80 C87 C86 122.2(2) . . ?
C80 C87 H33 118.9 . . ?
C86 C87 H33 118.9 . . ?
O6 C88 C76 124.6(2) . . ?
O6 C88 C85 129.9(2) . . ?
C85 C88 C76 105.45(17) . . ?

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
O1 C4 C5 C6 -0.6(4) . . . . ?
O1 C4 C5 C9 179.2(2) . . . . ?
O4 C47 C48 C49 -2.5(4) . . . . ?
O4 C47 C48 C57 176.4(2) . . . . ?
O5 C62 C63 C64 1.9(4) . . . . ?
O5 C62 C63 C73 -178.3(2) . . . . ?
N4 C20 C21 C29 -0.4(3) . . . . ?
N4 C24 C25 C26 179.89(17) . . . . ?
N4 C24 C25 C29 0.3(3) . . . . ?
N8 C39 C40 C36 -178.50(17) . . . . ?
N8 C39 C40 C41 0.6(3) . . . . ?
C1 C2 C3 C4 176.37(19) . . . . ?
C1 C2 C3 C10 -2.5(4) . . . . ?
C2 C3 C4 O1 0.6(3) . . . . ?
C2 C3 C4 C5 -179.3(2) . . . . ?
C2 C3 C10 C9 -179.8(2) . . . . ?
C2 C3 C10 C11 -0.4(4) . . . . ?
C3 C4 C5 C6 179.3(2) . . . . ?
C3 C4 C5 C9 -1.0(2) . . . . ?
C3 C10 C11 C12 -178.6(2) . . . . ?
C4 C3 C10 C9 1.2(2) . . . . ?
C4 C3 C10 C11 -179.4(2) . . . . ?
C4 C5 C6 C7 178.6(2) . . . . ?
C4 C5 C9 C10 1.9(2) . . . . ?
C4 C5 C9 C14 -178.71(18) . . . . ?
C5 C6 C7 C15 0.3(3) . . . . ?
C5 C9 C10 C3 -2.0(2) . . . . ?
C5 C9 C10 C11 178.53(17) . . . . ?
C5 C9 C14 C13 -179.29(18) . . . . ?
C5 C9 C14 C15 -0.1(3) . . . . ?
C6 C5 C9 C10 -178.39(19) . . . . ?
C6 C5 C9 C14 1.0(3) . . . . ?
C6 C7 C15 C14 0.7(3) . . . . ?
C8 C2 C3 C4 -4.7(3) . . . . ?
C8 C2 C3 C10 176.5(2) . . . . ?
C9 C5 C6 C7 -1.1(3) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C9 C14 C15 C7 -0.8(3) . . . . ?
C10 C3 C4 O1 179.7(2) . . . . ?
C10 C3 C4 C5 -0.2(2) . . . . ?
C10 C9 C14 C13 0.1(3) . . . . ?
C10 C9 C14 C15 179.29(18) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C12 C13 C14 C9 0.9(3) . . . . ?
C12 C13 C14 C15 -178.2(2) . . . . ?
C13 C14 C15 C7 178.3(2) . . . . ?
C14 C9 C10 C3 178.63(18) . . . . ?
C14 C9 C10 C11 -0.9(3) . . . . ?
C16 C17 C18 C19 -2.5(3) . . . . ?
C16 C17 C18 C23 176.4(2) . . . . ?
C17 C18 C19 O2 -1.5(3) . . . . ?
C17 C18 C19 N4 179.40(17) . . . . ?
C17 C18 C23 C24 -178.3(2) . . . . ?
C17 C18 C23 C28 0.5(4) . . . . ?
C18 C23 C24 N4 -1.5(2) . . . . ?
C18 C23 C24 C25 178.28(16) . . . . ?
C18 C23 C28 C27 -177.8(2) . . . . ?
C19 N4 C20 C21 177.58(18) . . . . ?
C19 N4 C24 C23 1.7(2) . . . . ?
C19 N4 C24 C25 -178.07(16) . . . . ?
C19 C18 C23 C24 0.67(19) . . . . ?
C19 C18 C23 C28 179.4(2) . . . . ?
C20 N4 C19 O2 2.1(4) . . . . ?
C20 N4 C19 C18 -178.90(19) . . . . ?
C20 N4 C24 C23 179.76(16) . . . . ?
C20 N4 C24 C25 0.0(3) . . . . ?
C20 C21 C29 C25 0.7(3) . . . . ?
C22 C17 C18 C19 178.13(19) . . . . ?
C22 C17 C18 C23 -3.0(4) . . . . ?
C23 C18 C19 O2 179.35(19) . . . . ?
C23 C18 C19 N4 0.30(19) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C23 C24 C25 C29 -179.49(16) . . . . ?
C24 N4 C19 O2 179.8(2) . . . . ?
C24 N4 C19 C18 -1.16(19) . . . . ?
C24 N4 C20 C21 0.1(3) . . . . ?
C24 C23 C28 C27 0.8(3) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C24 C25 C29 C21 -0.6(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C25 C29 C21 179.84(19) . . . . ?
C26 C27 C28 C23 -0.4(3) . . . . ?
C28 C23 C24 N4 179.47(17) . . . . ?
C28 C23 C24 C25 -0.8(3) . . . . ?
C29 C25 C26 C27 180.0(2) . . . . ?
C30 C31 C32 C33 -176.8(2) . . . . ?
C30 C31 C32 C38 0.4(3) . . . . ?
C31 C32 C33 C34 -1.5(4) . . . . ?
C31 C32 C33 C39 176.3(2) . . . . ?
C31 C32 C38 O3 3.3(3) . . . . ?
C31 C32 C38 N8 -176.54(18) . . . . ?
C32 C33 C34 C35 177.2(2) . . . . ?
C32 C33 C39 N8 0.7(2) . . . . ?
C32 C33 C39 C40 -177.40(16) . . . . ?
C33 C32 C38 O3 -178.86(19) . . . . ?
C33 C32 C38 N8 1.3(2) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C33 C39 C40 C36 -0.5(3) . . . . ?
C33 C39 C40 C41 178.62(17) . . . . ?
C34 C33 C39 N8 179.01(17) . . . . ?
C34 C33 C39 C40 0.9(3) . . . . ?
C34 C35 C36 C40 0.7(3) . . . . ?
C35 C36 C40 C39 -0.3(3) . . . . ?
C35 C36 C40 C41 -179.3(2) . . . . ?
C36 C40 C41 C42 179.5(2) . . . . ?
C37 C31 C32 C33 2.3(3) . . . . ?
C37 C31 C32 C38 179.57(19) . . . . ?
C38 N8 C39 C33 0.1(2) . . . . ?
C38 N8 C39 C40 178.28(16) . . . . ?
C38 N8 C43 C42 -178.47(18) . . . . ?
C38 C32 C33 C34 -179.0(2) . . . . ?
C38 C32 C33 C39 -1.2(2) . . . . ?
C39 N8 C38 O3 179.3(2) . . . . ?
C39 N8 C38 C32 -0.85(19) . . . . ?
C39 N8 C43 C42 1.3(3) . . . . ?
C39 C33 C34 C35 -0.4(3) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
C40 C41 C42 C43 -0.7(3) . . . . ?
C41 C42 C43 N8 -0.2(3) . . . . ?
C43 N8 C38 O3 -0.9(4) . . . . ?
C43 N8 C38 C32 178.9(2) . . . . ?
C43 N8 C39 C33 -179.72(17) . . . . ?
C43 N8 C39 C40 -1.5(3) . . . . ?
C44 C45 C46 C47 177.62(17) . . . . ?
C44 C45 C46 C52 -0.8(3) . . . . ?
C45 C46 C47 O4 5.3(3) . . . . ?
C45 C46 C47 C48 -176.32(18) . . . . ?
C45 C46 C52 C53 -3.9(4) . . . . ?
C45 C46 C52 C57 176.6(2) . . . . ?
C46 C47 C48 C49 179.2(2) . . . . ?
C46 C47 C48 C57 -1.9(2) . . . . ?
C46 C52 C53 C54 -178.8(2) . . . . ?
C46 C52 C57 C48 0.9(2) . . . . ?
C46 C52 C57 C56 179.64(17) . . . . ?
C47 C46 C52 C53 177.4(2) . . . . ?
C47 C46 C52 C57 -2.06(19) . . . . ?
C47 C48 C49 C50 178.3(2) . . . . ?
C47 C48 C57 C52 0.7(2) . . . . ?
C47 C48 C57 C56 -178.06(17) . . . . ?
C48 C49 C50 C58 0.0(4) . . . . ?
C49 C48 C57 C52 179.73(19) . . . . ?
C49 C48 C57 C56 1.0(3) . . . . ?
C49 C50 C58 C56 0.0(4) . . . . ?
C51 C45 C46 C47 -2.3(3) . . . . ?
C51 C45 C46 C52 179.28(19) . . . . ?
C52 C46 C47 O4 -175.96(19) . . . . ?
C52 C46 C47 C48 2.4(2) . . . . ?
C52 C53 C54 C55 -1.0(3) . . . . ?
C53 C52 C57 C48 -178.66(17) . . . . ?
C53 C52 C57 C56 0.0(3) . . . . ?
C53 C54 C55 C56 0.6(3) . . . . ?
C54 C55 C56 C57 0.1(3) . . . . ?
C54 C55 C56 C58 179.1(2) . . . . ?
C55 C56 C57 C48 178.16(18) . . . . ?
C55 C56 C57 C52 -0.4(3) . . . . ?
C55 C56 C58 C50 -178.5(2) . . . . ?
C57 C48 C49 C50 -0.5(3) . . . . ?
C57 C52 C53 C54 0.7(3) . . . . ?
C57 C56 C58 C50 0.5(3) . . . . ?
C58 C56 C57 C48 -1.0(3) . . . . ?
C58 C56 C57 C52 -179.58(19) . . . . ?
C59 C60 C61 C62 -174.79(19) . . . . ?
C59 C60 C61 C67 3.8(4) . . . . ?
C60 C61 C62 O5 -1.9(3) . . . . ?
C60 C61 C62 C63 177.71(19) . . . . ?
C60 C61 C67 C68 1.0(4) . . . . ?
C60 C61 C67 C73 -179.0(2) . . . . ?
C61 C62 C63 C64 -177.7(2) . . . . ?
C61 C62 C63 C73 2.1(2) . . . . ?
C61 C67 C68 C69 179.0(2) . . . . ?
C61 C67 C73 C63 1.7(2) . . . . ?
C61 C67 C73 C71 -179.24(17) . . . . ?
C62 C61 C67 C68 179.8(2) . . . . ?
C62 C61 C67 C73 -0.2(2) . . . . ?
C62 C63 C64 C65 -178.9(2) . . . . ?
C62 C63 C73 C67 -2.5(2) . . . . ?
C62 C63 C73 C71 178.43(17) . . . . ?
C63 C64 C65 C72 -0.1(3) . . . . ?
C64 C63 C73 C67 177.35(18) . . . . ?
C64 C63 C73 C71 -1.8(3) . . . . ?
C64 C65 C72 C71 -0.7(3) . . . . ?
C66 C60 C61 C62 4.8(3) . . . . ?
C66 C60 C61 C67 -176.6(2) . . . . ?
C67 C61 C62 O5 179.2(2) . . . . ?
C67 C61 C62 C63 -1.2(2) . . . . ?
C67 C68 C69 C70 0.2(3) . . . . ?
C68 C67 C73 C63 -178.32(17) . . . . ?
C68 C67 C73 C71 0.8(3) . . . . ?
C68 C69 C70 C71 1.0(3) . . . . ?
C69 C70 C71 C72 177.1(2) . . . . ?
C69 C70 C71 C73 -1.2(3) . . . . ?
C70 C71 C72 C65 -178.0(2) . . . . ?
C70 C71 C73 C63 179.38(17) . . . . ?
C70 C71 C73 C67 0.4(3) . . . . ?
C72 C71 C73 C63 0.9(3) . . . . ?
C72 C71 C73 C67 -178.15(18) . . . . ?
C73 C63 C64 C65 1.3(3) . . . . ?
C73 C67 C68 C69 -1.0(3) . . . . ?
C73 C71 C72 C65 0.4(3) . . . . ?
C74 C75 C76 C77 0.8(3) . . . . ?
C74 C75 C76 C88 -177.77(17) . . . . ?
C75 C76 C77 C78 -177.55(19) . . . . ?
C75 C76 C77 C82 2.8(4) . . . . ?
C75 C76 C88 O6 -4.7(3) . . . . ?
C75 C76 C88 C85 176.82(18) . . . . ?
C76 C77 C78 C79 -179.91(18) . . . . ?
C76 C77 C78 C85 0.2(2) . . . . ?
C76 C77 C82 C83 179.1(2) . . . . ?
C77 C76 C88 O6 176.48(18) . . . . ?
C77 C76 C88 C85 -2.0(2) . . . . ?
C77 C78 C79 C80 -178.96(19) . . . . ?
C77 C78 C79 C84 0.1(3) . . . . ?
C77 C78 C85 C86 178.91(18) . . . . ?
C77 C78 C85 C88 -1.5(2) . . . . ?
C77 C82 C83 C84 1.4(3) . . . . ?
C78 C77 C82 C83 -0.6(3) . . . . ?
C78 C79 C80 C87 -0.3(3) . . . . ?
C78 C79 C84 C83 0.7(3) . . . . ?
C78 C85 C86 C87 0.3(3) . . . . ?
C78 C85 C88 O6 -176.3(2) . . . . ?
C78 C85 C88 C76 2.1(2) . . . . ?
C79 C78 C85 C86 -1.0(3) . . . . ?
C79 C78 C85 C88 178.59(18) . . . . ?
C79 C80 C87 C86 -0.4(4) . . . . ?
C80 C79 C84 C83 179.7(2) . . . . ?
C81 C75 C76 C77 -178.91(19) . . . . ?
C81 C75 C76 C88 2.6(3) . . . . ?
C82 C77 C78 C79 -0.2(3) . . . . ?
C82 C77 C78 C85 179.88(17) . . . . ?
C82 C83 C84 C79 -1.5(4) . . . . ?
C84 C79 C80 C87 -179.3(2) . . . . ?
C85 C78 C79 C80 1.0(3) . . . . ?
C85 C78 C79 C84 -179.93(18) . . . . ?
C85 C86 C87 C80 0.4(4) . . . . ?
C86 C85 C88 O6 3.3(4) . . . . ?
C86 C85 C88 C76 -178.4(2) . . . . ?
C88 C76 C77 C78 1.16(19) . . . . ?
C88 C76 C77 C82 -178.5(2) . . . . ?
C88 C85 C86 C87 -179.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
