# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SPA698
_database_code_depnum_ccdc_archive 'CCDC 2173855'
loop_
_audit_author_name
_audit_author_address
'Vedichi Madhu'
;Department of Chemistry, Karunya University
India
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H24 N4'
_chemical_formula_sum            'C33 H24 N4'
_chemical_formula_weight         476.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.1150(18)
_cell_length_b                   9.1470(18)
_cell_length_c                   29.340(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2446.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    53318
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.041
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.998
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22108
_diffrn_reflns_av_unetI/netI     0.1131
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.067
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             6030
_reflns_number_gt                2857
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.976

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0165(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(5)
_chemical_absolute_configuration .
_refine_ls_number_reflns         6030
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_restrained_S_all      0.827
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5464(3) 0.5890(4) 0.57500(10) 0.0572(9) Uani 1 1 d . . . . .
N2 N 0.2109(3) 0.7312(3) 0.62303(8) 0.0433(7) Uani 1 1 d . . . . .
N3 N -0.0232(3) 0.9224(3) 0.70057(9) 0.0505(8) Uani 1 1 d . . . . .
N4 N 0.7508(3) 0.6991(3) 0.86144(9) 0.0463(7) Uani 1 1 d . . . . .
C1 C 0.4061(4) 0.6354(4) 0.57619(11) 0.0453(9) Uani 1 1 d . . . . .
C2 C 0.3235(4) 0.6500(4) 0.53706(12) 0.0538(10) Uani 1 1 d . . . . .
H2 H 0.224839 0.679564 0.538762 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3871(5) 0.6208(5) 0.49549(12) 0.0637(11) Uani 1 1 d . . . . .
H3 H 0.332673 0.631367 0.468470 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5298(5) 0.5763(5) 0.49389(13) 0.0677(12) Uani 1 1 d . . . . .
H4 H 0.575413 0.556863 0.465804 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6060(4) 0.5602(5) 0.53419(14) 0.0693(12) Uani 1 1 d . . . . .
H5 H 0.703755 0.527710 0.532996 0.083 Uiso 1 1 calc R U . . .
C6 C 0.0115(4) 0.8383(4) 0.66467(11) 0.0419(8) Uani 1 1 d . . . . .
C7 C -0.0891(3) 0.8057(4) 0.63078(12) 0.0481(9) Uani 1 1 d . . . . .
H7 H -0.061309 0.748398 0.605619 0.058 Uiso 1 1 calc R U . . .
C8 C -0.2305(4) 0.8581(4) 0.63438(12) 0.0531(10) Uani 1 1 d . . . . .
H8 H -0.301009 0.835035 0.612122 0.064 Uiso 1 1 calc R U . . .
C9 C -0.2668(4) 0.9444(4) 0.67092(13) 0.0553(10) Uani 1 1 d . . . . .
H9 H -0.361861 0.982895 0.674084 0.066 Uiso 1 1 calc R U . . .
C10 C -0.1592(4) 0.9731(4) 0.70301(13) 0.0567(10) Uani 1 1 d . . . . .
H10 H -0.184164 1.032218 0.728048 0.068 Uiso 1 1 calc R U . . .
C11 C 0.3483(3) 0.6767(4) 0.62175(10) 0.0410(8) Uani 1 1 d . . . . .
C12 C 0.4369(3) 0.6664(4) 0.66008(11) 0.0424(8) Uani 1 1 d . . . . .
H12 H 0.531082 0.625415 0.657522 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3879(3) 0.7159(4) 0.70223(11) 0.0403(8) Uani 1 1 d . . . . .
C14 C 0.2461(3) 0.7734(4) 0.70308(11) 0.0448(9) Uani 1 1 d . . . . .
H14 H 0.206789 0.808548 0.730587 0.054 Uiso 1 1 calc R U . . .
C15 C 0.1629(3) 0.7788(4) 0.66345(11) 0.0408(8) Uani 1 1 d . . . . .
C16 C 0.4817(4) 0.7105(4) 0.74361(11) 0.0391(8) Uani 1 1 d . . . . .
C17 C 0.6227(4) 0.6531(4) 0.74262(11) 0.0470(9) Uani 1 1 d . . . . .
H17 H 0.659105 0.615933 0.714978 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7117(4) 0.6488(4) 0.78091(11) 0.0493(9) Uani 1 1 d . . . . .
H18 H 0.806660 0.609203 0.779046 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6598(3) 0.7031(4) 0.82193(11) 0.0420(8) Uani 1 1 d . . . . .
C20 C 0.5214(4) 0.7613(4) 0.82371(11) 0.0485(9) Uani 1 1 d . . . . .
H20 H 0.485735 0.799271 0.851347 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4334(3) 0.7649(4) 0.78515(11) 0.0474(9) Uani 1 1 d . . . . .
H21 H 0.338767 0.805190 0.787205 0.057 Uiso 1 1 calc R U . . .
C22 C 0.8914(4) 0.7662(4) 0.85979(11) 0.0457(9) Uani 1 1 d . . . . .
C23 C 0.9183(4) 0.8831(4) 0.83076(12) 0.0522(10) Uani 1 1 d . . . . .
H23 H 0.843535 0.917050 0.811403 0.063 Uiso 1 1 calc R U . . .
C24 C 1.0538(4) 0.9495(4) 0.83016(13) 0.0572(10) Uani 1 1 d . . . . .
H24 H 1.072274 1.025878 0.809511 0.069 Uiso 1 1 calc R U . . .
C25 C 1.1630(4) 0.9045(5) 0.85975(13) 0.0576(11) Uani 1 1 d . . . . .
H25 H 1.253282 0.954141 0.860701 0.069 Uiso 1 1 calc R U . . .
C26 C 1.1386(4) 0.7873(5) 0.88753(12) 0.0580(11) Uani 1 1 d . . . . .
H26 H 1.214084 0.753093 0.906560 0.070 Uiso 1 1 calc R U . . .
C27 C 1.0033(3) 0.7187(4) 0.88788(11) 0.0517(10) Uani 1 1 d . . . . .
H27 H 0.987458 0.638862 0.907446 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6841(3) 0.6687(4) 0.90421(11) 0.0428(8) Uani 1 1 d . . . . .
C29 C 0.7061(4) 0.7570(4) 0.94171(12) 0.0511(10) Uani 1 1 d . . . . .
H29 H 0.766040 0.840287 0.939236 0.061 Uiso 1 1 calc R U . . .
C30 C 0.6406(4) 0.7238(5) 0.98280(13) 0.0638(11) Uani 1 1 d . . . . .
H30 H 0.658987 0.782955 1.008369 0.077 Uiso 1 1 calc R U . . .
C31 C 0.5483(4) 0.6047(5) 0.98687(13) 0.0618(11) Uani 1 1 d . . . . .
H31 H 0.501324 0.584458 1.014677 0.074 Uiso 1 1 calc R U . . .
C32 C 0.5265(4) 0.5173(4) 0.94999(13) 0.0563(10) Uani 1 1 d . . . . .
H32 H 0.464918 0.435289 0.952534 0.068 Uiso 1 1 calc R U . . .
C33 C 0.5936(4) 0.5475(4) 0.90882(12) 0.0507(10) Uani 1 1 d . . . . .
H33 H 0.577931 0.485466 0.883739 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.341(4) . ?
N1 C1 1.348(4) . ?
N2 C15 1.337(4) . ?
N2 C11 1.349(4) . ?
N3 C10 1.326(4) . ?
N3 C6 1.342(4) . ?
N4 C28 1.422(4) . ?
N4 C22 1.422(4) . ?
N4 C19 1.426(4) . ?
C1 C2 1.380(4) . ?
C1 C11 1.486(4) . ?
C2 C3 1.377(5) . ?
C2 H2 0.9400 . ?
C3 C4 1.364(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.385(4) . ?
C6 C15 1.484(4) . ?
C7 C8 1.380(4) . ?
C7 H7 0.9400 . ?
C8 C9 1.372(5) . ?
C8 H8 0.9400 . ?
C9 C10 1.384(4) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 C12 1.388(4) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.395(4) . ?
C13 C16 1.486(4) . ?
C14 C15 1.389(4) . ?
C14 H14 0.9400 . ?
C16 C21 1.388(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9400 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9400 . ?
C19 C20 1.370(4) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C27 1.382(4) . ?
C22 C23 1.389(5) . ?
C23 C24 1.377(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.384(5) . ?
C24 H24 0.9400 . ?
C25 C26 1.365(5) . ?
C25 H25 0.9400 . ?
C26 C27 1.383(5) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 C29 1.380(5) . ?
C28 C33 1.388(4) . ?
C29 C30 1.379(5) . ?
C29 H29 0.9400 . ?
C30 C31 1.381(5) . ?
C30 H30 0.9400 . ?
C31 C32 1.360(5) . ?
C31 H31 0.9400 . ?
C32 C33 1.382(5) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?

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
C5 N1 C1 118.0(3) . . ?
C15 N2 C11 116.7(3) . . ?
C10 N3 C6 117.6(3) . . ?
C28 N4 C22 120.0(3) . . ?
C28 N4 C19 118.3(2) . . ?
C22 N4 C19 119.0(3) . . ?
N1 C1 C2 121.8(3) . . ?
N1 C1 C11 116.1(3) . . ?
C2 C1 C11 122.0(3) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.7(4) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N3 C6 C7 122.1(3) . . ?
N3 C6 C15 116.6(3) . . ?
C7 C6 C15 121.3(3) . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N3 C10 C9 124.0(4) . . ?
N3 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N2 C11 C12 122.9(3) . . ?
N2 C11 C1 116.7(3) . . ?
C12 C11 C1 120.4(3) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 115.9(3) . . ?
C12 C13 C16 122.1(3) . . ?
C14 C13 C16 122.1(3) . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N2 C15 C14 123.5(3) . . ?
N2 C15 C6 116.4(3) . . ?
C14 C15 C6 120.1(3) . . ?
C21 C16 C17 116.6(3) . . ?
C21 C16 C13 121.5(3) . . ?
C17 C16 C13 121.9(3) . . ?
C18 C17 C16 122.4(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 N4 121.0(3) . . ?
C18 C19 N4 119.9(3) . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 121.6(3) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
C27 C22 C23 118.5(3) . . ?
C27 C22 N4 120.7(3) . . ?
C23 C22 N4 120.8(3) . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 120.7(4) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C33 118.5(3) . . ?
C29 C28 N4 121.8(3) . . ?
C33 C28 N4 119.7(3) . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 118.9(4) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.6(6) . . . . ?
C5 N1 C1 C11 -175.6(3) . . . . ?
N1 C1 C2 C3 -2.1(6) . . . . ?
C11 C1 C2 C3 174.9(3) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C1 N1 C5 C4 0.0(6) . . . . ?
C3 C4 C5 N1 -1.2(7) . . . . ?
C10 N3 C6 C7 0.6(5) . . . . ?
C10 N3 C6 C15 -178.1(3) . . . . ?
N3 C6 C7 C8 -1.5(5) . . . . ?
C15 C6 C7 C8 177.1(3) . . . . ?
C6 C7 C8 C9 1.6(5) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C6 N3 C10 C9 0.1(6) . . . . ?
C8 C9 C10 N3 0.0(6) . . . . ?
C15 N2 C11 C12 1.2(5) . . . . ?
C15 N2 C11 C1 -175.0(3) . . . . ?
N1 C1 C11 N2 176.3(3) . . . . ?
C2 C1 C11 N2 -0.9(5) . . . . ?
N1 C1 C11 C12 -0.1(5) . . . . ?
C2 C1 C11 C12 -177.2(3) . . . . ?
N2 C11 C12 C13 -1.4(5) . . . . ?
C1 C11 C12 C13 174.7(3) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C11 C12 C13 C16 -178.1(3) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C16 C13 C14 C15 178.8(3) . . . . ?
C11 N2 C15 C14 -0.5(5) . . . . ?
C11 N2 C15 C6 -179.8(3) . . . . ?
C13 C14 C15 N2 -0.1(5) . . . . ?
C13 C14 C15 C6 179.2(3) . . . . ?
N3 C6 C15 N2 -161.8(3) . . . . ?
C7 C6 C15 N2 19.5(5) . . . . ?
N3 C6 C15 C14 18.9(5) . . . . ?
C7 C6 C15 C14 -159.9(3) . . . . ?
C12 C13 C16 C21 177.7(3) . . . . ?
C14 C13 C16 C21 -1.1(5) . . . . ?
C12 C13 C16 C17 -1.2(5) . . . . ?
C14 C13 C16 C17 180.0(3) . . . . ?
C21 C16 C17 C18 0.4(5) . . . . ?
C13 C16 C17 C18 179.4(3) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C20 -0.5(5) . . . . ?
C17 C18 C19 N4 -180.0(3) . . . . ?
C28 N4 C19 C20 38.0(5) . . . . ?
C22 N4 C19 C20 -123.5(4) . . . . ?
C28 N4 C19 C18 -142.6(3) . . . . ?
C22 N4 C19 C18 55.9(4) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
N4 C19 C20 C21 -180.0(3) . . . . ?
C19 C20 C21 C16 -0.2(6) . . . . ?
C17 C16 C21 C20 -0.3(5) . . . . ?
C13 C16 C21 C20 -179.3(3) . . . . ?
C28 N4 C22 C27 45.0(4) . . . . ?
C19 N4 C22 C27 -153.9(3) . . . . ?
C28 N4 C22 C23 -133.4(3) . . . . ?
C19 N4 C22 C23 27.7(5) . . . . ?
C27 C22 C23 C24 0.1(5) . . . . ?
N4 C22 C23 C24 178.5(3) . . . . ?
C22 C23 C24 C25 -2.6(6) . . . . ?
C23 C24 C25 C26 4.2(6) . . . . ?
C24 C25 C26 C27 -3.3(6) . . . . ?
C23 C22 C27 C26 0.9(5) . . . . ?
N4 C22 C27 C26 -177.6(3) . . . . ?
C25 C26 C27 C22 0.8(5) . . . . ?
C22 N4 C28 C29 32.6(5) . . . . ?
C19 N4 C28 C29 -128.7(3) . . . . ?
C22 N4 C28 C33 -147.7(3) . . . . ?
C19 N4 C28 C33 51.0(4) . . . . ?
C33 C28 C29 C30 0.8(5) . . . . ?
N4 C28 C29 C30 -179.5(3) . . . . ?
C28 C29 C30 C31 -2.1(6) . . . . ?
C29 C30 C31 C32 2.1(6) . . . . ?
C30 C31 C32 C33 -0.9(6) . . . . ?
C31 C32 C33 C28 -0.5(6) . . . . ?
C29 C28 C33 C32 0.5(5) . . . . ?
N4 C28 C33 C32 -179.2(3) . . . . ?

_refine_diff_density_max         0.189
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.040
























####################################################################### 
# 
# 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_SPA681
_database_code_depnum_ccdc_archive 'CCDC 2173857'
loop_
_audit_author_name
_audit_author_address
'Vedichi Madhu'
;Department of Chemistry, Karunya University
India
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H29 N3'
_chemical_formula_sum            'C41 H29 N3'
_chemical_formula_weight         563.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.174(2)
_cell_length_b                   12.366(3)
_cell_length_c                   12.944(3)
_cell_angle_alpha                100.57(3)
_cell_angle_beta                 108.39(3)
_cell_angle_gamma                92.60(3)
_cell_volume                     1509.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    50000
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellows'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    0.057
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14387
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.494
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             7229
_reflns_number_gt                6276
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0959P)²+0.1582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7229
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.52245(12) 0.31172(9) 1.11464(8) 0.0451(2) Uani 1 1 d . . . . .
N2 N 0.73653(10) 0.48919(7) 1.02474(7) 0.0359(2) Uani 1 1 d . . . . .
N3 N 0.88948(12) 0.60039(9) 0.84449(9) 0.0464(2) Uani 1 1 d . . . . .
C1 C 0.62085(12) 0.39188(9) 1.12320(9) 0.0369(2) Uani 1 1 d . . . . .
C2 C 0.70753(13) 0.45346(10) 1.22562(9) 0.0430(3) Uani 1 1 d . . . . .
H2 H 0.776064 0.508961 1.229249 0.052 Uiso 1 1 calc R U . . .
C3 C 0.69040(14) 0.43106(12) 1.32177(10) 0.0492(3) Uani 1 1 d . . . . .
H3 H 0.747483 0.471337 1.391835 0.059 Uiso 1 1 calc R U . . .
C4 C 0.58942(15) 0.34958(12) 1.31411(11) 0.0510(3) Uani 1 1 d . . . . .
H4 H 0.576264 0.332916 1.378394 0.061 Uiso 1 1 calc R U . . .
C5 C 0.50728(16) 0.29246(12) 1.20886(11) 0.0514(3) Uani 1 1 d . . . . .
H5 H 0.437319 0.237350 1.203540 0.062 Uiso 1 1 calc R U . . .
C6 C 0.86901(11) 0.58825(8) 0.93960(9) 0.0364(2) Uani 1 1 d . . . . .
C7 C 0.95621(13) 0.64602(9) 1.04375(10) 0.0419(3) Uani 1 1 d . . . . .
H7 H 0.941260 0.634644 1.109195 0.050 Uiso 1 1 calc R U . . .
C8 C 1.06499(14) 0.72030(10) 1.04881(11) 0.0479(3) Uani 1 1 d . . . . .
H8 H 1.123905 0.761235 1.117914 0.057 Uiso 1 1 calc R U . . .
C9 C 1.08627(14) 0.73379(10) 0.95206(12) 0.0487(3) Uani 1 1 d . . . . .
H9 H 1.159560 0.783705 0.953388 0.058 Uiso 1 1 calc R U . . .
C10 C 0.99621(15) 0.67144(11) 0.85236(12) 0.0506(3) Uani 1 1 d . . . . .
H10 H 1.011510 0.679875 0.786212 0.061 Uiso 1 1 calc R U . . .
C11 C 0.63483(11) 0.41276(9) 1.01701(9) 0.0354(2) Uani 1 1 d . . . . .
C12 C 0.54298(12) 0.35349(10) 0.91572(9) 0.0389(2) Uani 1 1 d . . . . .
H12 H 0.473112 0.300267 0.914284 0.047 Uiso 1 1 calc R U . . .
C13 C 0.55542(11) 0.37373(9) 0.81608(8) 0.0348(2) Uani 1 1 d . . . . .
C14 C 0.66182(12) 0.45243(9) 0.82435(9) 0.0357(2) Uani 1 1 d . . . . .
H14 H 0.674006 0.468982 0.759691 0.043 Uiso 1 1 calc R U . . .
C15 C 0.75103(11) 0.50713(8) 0.92955(9) 0.0350(2) Uani 1 1 d . . . . .
C16 C 0.45551(11) 0.31365(9) 0.70680(8) 0.0345(2) Uani 1 1 d . . . . .
C17 C 0.34902(13) 0.23756(10) 0.70311(9) 0.0417(3) Uani 1 1 d . . . . .
H17 H 0.342051 0.223478 0.770243 0.050 Uiso 1 1 calc R U . . .
C18 C 0.25253(13) 0.18164(9) 0.60346(9) 0.0399(2) Uani 1 1 d . . . . .
H18 H 0.181976 0.130299 0.604178 0.048 Uiso 1 1 calc R U . . .
C19 C 0.25865(11) 0.20036(9) 0.50295(8) 0.0352(2) Uani 1 1 d . . . . .
C20 C 0.36665(14) 0.27458(13) 0.50531(10) 0.0526(3) Uani 1 1 d . . . . .
H20 H 0.374657 0.287207 0.438004 0.063 Uiso 1 1 calc R U . . .
C21 C 0.46327(14) 0.33058(13) 0.60575(10) 0.0518(3) Uani 1 1 d . . . . .
H21 H 0.535062 0.380782 0.605105 0.062 Uiso 1 1 calc R U . . .
C22 C 0.15380(11) 0.13998(9) 0.39553(8) 0.0333(2) Uani 1 1 d . . . . .
C23 C 0.01500(11) 0.13882(8) 0.37825(8) 0.0314(2) Uani 1 1 d . . . . .
C24 C -0.03911(11) 0.21034(8) 0.45910(8) 0.0326(2) Uani 1 1 d . . . . .
C25 C 0.00632(12) 0.32325(9) 0.49588(9) 0.0386(2) Uani 1 1 d . . . . .
H25 H 0.068432 0.355866 0.466966 0.046 Uiso 1 1 calc R U . . .
C26 C -0.03919(14) 0.38786(10) 0.57467(10) 0.0467(3) Uani 1 1 d . . . . .
H26 H -0.007667 0.463780 0.598781 0.056 Uiso 1 1 calc R U . . .
C27 C -0.13049(15) 0.34126(12) 0.61781(10) 0.0525(3) Uani 1 1 d . . . . .
H27 H -0.158945 0.384768 0.672809 0.063 Uiso 1 1 calc R U . . .
C28 C -0.17991(16) 0.23036(12) 0.57983(12) 0.0539(3) Uani 1 1 d . . . . .
H28 H -0.243740 0.198697 0.607810 0.065 Uiso 1 1 calc R U . . .
C29 C -0.13519(13) 0.16533(10) 0.49999(10) 0.0432(3) Uani 1 1 d . . . . .
H29 H -0.170432 0.090241 0.473580 0.052 Uiso 1 1 calc R U . . .
C30 C 0.21586(11) 0.08015(9) 0.31416(9) 0.0355(2) Uani 1 1 d . . . . .
C31 C 0.33140(14) 0.02420(12) 0.35202(11) 0.0512(3) Uani 1 1 d . . . . .
H31 H 0.369908 0.025022 0.428446 0.061 Uiso 1 1 calc R U . . .
C32 C 0.39058(16) -0.03305(13) 0.27779(14) 0.0636(4) Uani 1 1 d . . . . .
H32 H 0.468659 -0.070548 0.304285 0.076 Uiso 1 1 calc R U . . .
C33 C 0.33501(16) -0.03479(12) 0.16588(13) 0.0598(4) Uani 1 1 d . . . . .
H33 H 0.374242 -0.074304 0.115760 0.072 Uiso 1 1 calc R U . . .
C34 C 0.22248(16) 0.02108(12) 0.12750(11) 0.0531(3) Uani 1 1 d . . . . .
H34 H 0.185129 0.020206 0.050987 0.064 Uiso 1 1 calc R U . . .
C35 C 0.16306(13) 0.07908(10) 0.20074(9) 0.0418(3) Uani 1 1 d . . . . .
H35 H 0.086557 0.117910 0.173498 0.050 Uiso 1 1 calc R U . . .
C36 C -0.09455(11) 0.06751(8) 0.28092(8) 0.0311(2) Uani 1 1 d . . . . .
C37 C -0.08216(12) -0.04332(9) 0.24208(9) 0.0361(2) Uani 1 1 d . . . . .
H37 H -0.002042 -0.074823 0.277310 0.043 Uiso 1 1 calc R U . . .
C38 C -0.18706(13) -0.10740(9) 0.15192(9) 0.0416(3) Uani 1 1 d . . . . .
H38 H -0.176565 -0.181506 0.125744 0.050 Uiso 1 1 calc R U . . .
C39 C -0.30681(13) -0.06318(10) 0.10031(9) 0.0435(3) Uani 1 1 d . . . . .
H39 H -0.377763 -0.107124 0.039608 0.052 Uiso 1 1 calc R U . . .
C40 C -0.32159(13) 0.04563(11) 0.13831(9) 0.0434(3) Uani 1 1 d . . . . .
H40 H -0.403008 0.075963 0.103659 0.052 Uiso 1 1 calc R U . . .
C41 C -0.21613(12) 0.11083(9) 0.22800(9) 0.0368(2) Uani 1 1 d . . . . .
H41 H -0.227053 0.185065 0.253209 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.3380(17) . ?
N1 C1 1.3405(17) . ?
N2 C11 1.3362(16) . ?
N2 C15 1.3421(15) . ?
N3 C10 1.3313(18) . ?
N3 C6 1.3447(16) . ?
C1 C2 1.3951(16) . ?
C1 C11 1.4921(16) . ?
C2 C3 1.3838(18) . ?
C2 H2 0.9400 . ?
C3 C4 1.373(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.389(2) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.3962(17) . ?
C6 C15 1.4861(17) . ?
C7 C8 1.3831(19) . ?
C7 H7 0.9400 . ?
C8 C9 1.374(2) . ?
C8 H8 0.9400 . ?
C9 C10 1.387(2) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 C12 1.3935(16) . ?
C12 C13 1.4002(15) . ?
C12 H12 0.9400 . ?
C13 C14 1.3870(17) . ?
C13 C16 1.4916(15) . ?
C14 C15 1.4008(16) . ?
C14 H14 0.9400 . ?
C16 C17 1.3857(17) . ?
C16 C21 1.3875(16) . ?
C17 C18 1.3849(16) . ?
C17 H17 0.9400 . ?
C18 C19 1.3821(15) . ?
C18 H18 0.9400 . ?
C19 C20 1.3885(18) . ?
C19 C22 1.4965(15) . ?
C20 C21 1.3920(18) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.3572(15) . ?
C22 C30 1.4937(14) . ?
C23 C36 1.4914(15) . ?
C23 C24 1.4995(13) . ?
C24 C29 1.3894(16) . ?
C24 C25 1.3960(16) . ?
C25 C26 1.3876(16) . ?
C25 H25 0.9400 . ?
C26 C27 1.380(2) . ?
C26 H26 0.9400 . ?
C27 C28 1.382(2) . ?
C27 H27 0.9400 . ?
C28 C29 1.3952(17) . ?
C28 H28 0.9400 . ?
C29 H29 0.9400 . ?
C30 C31 1.3911(17) . ?
C30 C35 1.3924(16) . ?
C31 C32 1.3932(18) . ?
C31 H31 0.9400 . ?
C32 C33 1.374(2) . ?
C32 H32 0.9400 . ?
C33 C34 1.369(2) . ?
C33 H33 0.9400 . ?
C34 C35 1.3892(16) . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
C36 C41 1.3952(15) . ?
C36 C37 1.3963(14) . ?
C37 C38 1.3882(17) . ?
C37 H37 0.9400 . ?
C38 C39 1.3823(18) . ?
C38 H38 0.9400 . ?
C39 C40 1.3774(18) . ?
C39 H39 0.9400 . ?
C40 C41 1.3933(17) . ?
C40 H40 0.9400 . ?
C41 H41 0.9400 . ?

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
C5 N1 C1 117.73(11) . . ?
C11 N2 C15 117.55(10) . . ?
C10 N3 C6 117.54(11) . . ?
N1 C1 C2 122.48(11) . . ?
N1 C1 C11 116.80(10) . . ?
C2 C1 C11 120.72(11) . . ?
C3 C2 C1 118.55(12) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 119.54(12) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 118.23(12) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 123.46(13) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N3 C6 C7 122.19(11) . . ?
N3 C6 C15 116.88(10) . . ?
C7 C6 C15 120.90(11) . . ?
C8 C7 C6 118.75(12) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C7 119.48(12) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 117.91(12) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N3 C10 C9 124.10(13) . . ?
N3 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
N2 C11 C12 123.15(10) . . ?
N2 C11 C1 117.26(10) . . ?
C12 C11 C1 119.59(11) . . ?
C11 C12 C13 119.57(11) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 117.16(10) . . ?
C14 C13 C16 122.41(10) . . ?
C12 C13 C16 120.42(10) . . ?
C13 C14 C15 119.65(10) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N2 C15 C14 122.89(11) . . ?
N2 C15 C6 116.91(10) . . ?
C14 C15 C6 120.20(10) . . ?
C17 C16 C21 117.12(10) . . ?
C17 C16 C13 120.17(10) . . ?
C21 C16 C13 122.71(11) . . ?
C18 C17 C16 121.95(11) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C17 120.85(11) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 117.80(10) . . ?
C18 C19 C22 120.62(10) . . ?
C20 C19 C22 121.57(10) . . ?
C19 C20 C21 121.06(11) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 121.19(12) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C30 124.56(10) . . ?
C23 C22 C19 121.15(9) . . ?
C30 C22 C19 114.25(9) . . ?
C22 C23 C36 124.00(9) . . ?
C22 C23 C24 121.17(9) . . ?
C36 C23 C24 114.83(9) . . ?
C29 C24 C25 118.34(10) . . ?
C29 C24 C23 120.61(10) . . ?
C25 C24 C23 121.05(10) . . ?
C26 C25 C24 120.72(12) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 120.34(12) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.72(11) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.07(13) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 120.72(12) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C35 118.21(11) . . ?
C31 C30 C22 119.49(10) . . ?
C35 C30 C22 122.30(10) . . ?
C30 C31 C32 120.65(13) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 120.12(14) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 119.92(12) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.52(13) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 120.55(12) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
C41 C36 C37 118.09(10) . . ?
C41 C36 C23 119.59(9) . . ?
C37 C36 C23 122.29(9) . . ?
C38 C37 C36 120.61(10) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 120.56(11) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 119.63(11) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.15(11) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 120.93(10) . . ?
C40 C41 H41 119.5 . . ?
C36 C41 H41 119.5 . . ?

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
C5 N1 C1 C2 0.94(18) . . . . ?
C5 N1 C1 C11 -179.33(11) . . . . ?
N1 C1 C2 C3 -0.35(18) . . . . ?
C11 C1 C2 C3 179.94(10) . . . . ?
C1 C2 C3 C4 -0.03(18) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C1 N1 C5 C4 -1.2(2) . . . . ?
C3 C4 C5 N1 0.8(2) . . . . ?
C10 N3 C6 C7 -0.85(17) . . . . ?
C10 N3 C6 C15 -178.91(10) . . . . ?
N3 C6 C7 C8 1.73(17) . . . . ?
C15 C6 C7 C8 179.71(10) . . . . ?
C6 C7 C8 C9 -1.29(17) . . . . ?
C7 C8 C9 C10 0.07(18) . . . . ?
C6 N3 C10 C9 -0.5(2) . . . . ?
C8 C9 C10 N3 0.9(2) . . . . ?
C15 N2 C11 C12 -1.32(15) . . . . ?
C15 N2 C11 C1 178.98(8) . . . . ?
N1 C1 C11 N2 -177.19(9) . . . . ?
C2 C1 C11 N2 2.54(15) . . . . ?
N1 C1 C11 C12 3.09(15) . . . . ?
C2 C1 C11 C12 -177.18(10) . . . . ?
N2 C11 C12 C13 -0.20(16) . . . . ?
C1 C11 C12 C13 179.49(9) . . . . ?
C11 C12 C13 C14 0.73(15) . . . . ?
C11 C12 C13 C16 -178.15(9) . . . . ?
C12 C13 C14 C15 0.22(15) . . . . ?
C16 C13 C14 C15 179.09(9) . . . . ?
C11 N2 C15 C14 2.34(15) . . . . ?
C11 N2 C15 C6 -177.00(8) . . . . ?
C13 C14 C15 N2 -1.84(15) . . . . ?
C13 C14 C15 C6 177.48(9) . . . . ?
N3 C6 C15 N2 175.41(9) . . . . ?
C7 C6 C15 N2 -2.67(14) . . . . ?
N3 C6 C15 C14 -3.95(14) . . . . ?
C7 C6 C15 C14 177.97(9) . . . . ?
C14 C13 C16 C17 -178.52(10) . . . . ?
C12 C13 C16 C17 0.30(15) . . . . ?
C14 C13 C16 C21 1.21(17) . . . . ?
C12 C13 C16 C21 -179.97(11) . . . . ?
C21 C16 C17 C18 -1.02(18) . . . . ?
C13 C16 C17 C18 178.73(10) . . . . ?
C16 C17 C18 C19 -0.34(18) . . . . ?
C17 C18 C19 C20 1.71(18) . . . . ?
C17 C18 C19 C22 -179.78(10) . . . . ?
C18 C19 C20 C21 -1.8(2) . . . . ?
C22 C19 C20 C21 179.75(12) . . . . ?
C17 C16 C21 C20 1.0(2) . . . . ?
C13 C16 C21 C20 -178.77(12) . . . . ?
C19 C20 C21 C16 0.4(2) . . . . ?
C18 C19 C22 C23 52.10(15) . . . . ?
C20 C19 C22 C23 -129.45(13) . . . . ?
C18 C19 C22 C30 -125.90(11) . . . . ?
C20 C19 C22 C30 52.55(15) . . . . ?
C30 C22 C23 C36 7.12(16) . . . . ?
C19 C22 C23 C36 -170.67(9) . . . . ?
C30 C22 C23 C24 -173.67(9) . . . . ?
C19 C22 C23 C24 8.54(15) . . . . ?
C22 C23 C24 C29 -129.43(12) . . . . ?
C36 C23 C24 C29 49.84(13) . . . . ?
C22 C23 C24 C25 50.03(14) . . . . ?
C36 C23 C24 C25 -130.69(10) . . . . ?
C29 C24 C25 C26 2.53(16) . . . . ?
C23 C24 C25 C26 -176.94(10) . . . . ?
C24 C25 C26 C27 -0.08(18) . . . . ?
C25 C26 C27 C28 -1.9(2) . . . . ?
C26 C27 C28 C29 1.4(2) . . . . ?
C25 C24 C29 C28 -3.02(17) . . . . ?
C23 C24 C29 C28 176.45(11) . . . . ?
C27 C28 C29 C24 1.1(2) . . . . ?
C23 C22 C30 C31 -137.73(13) . . . . ?
C19 C22 C30 C31 40.19(15) . . . . ?
C23 C22 C30 C35 42.97(17) . . . . ?
C19 C22 C30 C35 -139.11(11) . . . . ?
C35 C30 C31 C32 -1.2(2) . . . . ?
C22 C30 C31 C32 179.45(13) . . . . ?
C30 C31 C32 C33 0.0(2) . . . . ?
C31 C32 C33 C34 0.9(2) . . . . ?
C32 C33 C34 C35 -0.5(2) . . . . ?
C33 C34 C35 C30 -0.8(2) . . . . ?
C31 C30 C35 C34 1.64(18) . . . . ?
C22 C30 C35 C34 -179.05(11) . . . . ?
C22 C23 C36 C41 -139.03(11) . . . . ?
C24 C23 C36 C41 41.72(13) . . . . ?
C22 C23 C36 C37 42.96(15) . . . . ?
C24 C23 C36 C37 -136.30(10) . . . . ?
C41 C36 C37 C38 1.27(15) . . . . ?
C23 C36 C37 C38 179.31(9) . . . . ?
C36 C37 C38 C39 -1.22(17) . . . . ?
C37 C38 C39 C40 0.43(18) . . . . ?
C38 C39 C40 C41 0.26(18) . . . . ?
C39 C40 C41 C36 -0.18(18) . . . . ?
C37 C36 C41 C40 -0.58(16) . . . . ?
C23 C36 C41 C40 -178.68(10) . . . . ?

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.059























####################################################################### 
# 
# 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_SPA726
_database_code_depnum_ccdc_archive 'CCDC 2180021'
loop_
_audit_author_name
_audit_author_address
'Vedichi Madhu'
;Department of Chemistry, Karunya University
India
;
_audit_update_record             
;
2022-06-18 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H24 N4, C6 H2 N3 O7, Na'
_chemical_formula_sum            'C39 H26 N7 Na O7'
_chemical_formula_weight         727.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0360 0.0243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.421(5)
_cell_length_b                   7.0150(14)
_cell_length_c                   19.406(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.02(3)
_cell_angle_gamma                90
_cell_volume                     3441.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    65718
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22724
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             6204
_reflns_number_gt                3805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6204
_refine_ls_number_parameters     742
_refine_ls_number_restraints     343
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.1155
_refine_ls_wR_factor_ref         0.3620
_refine_ls_wR_factor_gt          0.3327
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_restrained_S_all      1.362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.40888(18) 0.2993(7) 0.3576(3) 0.0884(16) Uani 1 1 d . . . . .
N2 N 0.14328(14) 0.5852(5) 0.07152(18) 0.0509(9) Uani 1 1 d . . . . .
N3 N 0.1538(2) 0.6037(6) -0.0720(2) 0.0814(13) Uani 1 1 d . . . . .
N4 N 0.04631(16) 0.6247(5) 0.1078(2) 0.0646(11) Uani 1 1 d . . . . .
C1A C 0.4583(4) 0.3509(19) 0.3484(5) 0.043(4) Uani 0.457(9) 1 d D . P A 1
C2A C 0.4950(3) 0.4442(12) 0.3949(4) 0.047(3) Uani 0.457(9) 1 d D . P A 1
H2A H 0.485095 0.485104 0.437824 0.057 Uiso 0.457(9) 1 calc R U P A 1
C3A C 0.5461(3) 0.4775(15) 0.3784(5) 0.047(3) Uani 0.457(9) 1 d D . P A 1
H3A H 0.570501 0.541458 0.409990 0.057 Uiso 0.457(9) 1 calc R U P A 1
C4A C 0.5611(4) 0.416(2) 0.3151(6) 0.059(5) Uani 0.457(9) 1 d D . P A 1
H4A H 0.595654 0.438219 0.303857 0.071 Uiso 0.457(9) 1 calc R U P A 1
C5A C 0.5245(3) 0.3226(16) 0.2686(5) 0.069(3) Uani 0.457(9) 1 d D . P A 1
H5A H 0.534664 0.277713 0.226338 0.083 Uiso 0.457(9) 1 calc R U P A 1
C6A C 0.4731(3) 0.2952(15) 0.2843(4) 0.063(3) Uani 0.457(9) 1 d D . P A 1
H6A H 0.448089 0.238525 0.251448 0.075 Uiso 0.457(9) 1 calc R U P A 1
C1B C 0.4628(5) 0.3778(18) 0.3477(10) 0.092(8) Uani 0.543(9) 1 d D . P A 2
C2B C 0.4691(4) 0.5645(18) 0.3676(11) 0.222(15) Uani 0.543(9) 1 d D . P A 2
H2B H 0.439991 0.633257 0.380735 0.267 Uiso 0.543(9) 1 calc R U P A 2
C3B C 0.5173(4) 0.652(2) 0.3686(13) 0.243(17) Uani 0.543(9) 1 d D . P A 2
H3B H 0.520769 0.780854 0.381246 0.291 Uiso 0.543(9) 1 calc R U P A 2
C4B C 0.5604(4) 0.5528(18) 0.3515(9) 0.115(6) Uani 0.543(9) 1 d D . P A 2
H4B H 0.593740 0.611952 0.353742 0.138 Uiso 0.543(9) 1 calc R U P A 2
C5B C 0.5544(5) 0.3660(19) 0.3310(9) 0.084(6) Uani 0.543(9) 1 d D . P A 2
H5B H 0.583441 0.297625 0.317427 0.100 Uiso 0.543(9) 1 calc R U P A 2
C6B C 0.5060(4) 0.2797(14) 0.3302(6) 0.089(4) Uani 0.543(9) 1 d D . P A 2
H6B H 0.502394 0.150716 0.317542 0.107 Uiso 0.543(9) 1 calc R U P A 2
C7A C 0.4006(3) 0.2062(12) 0.4247(5) 0.045(2) Uani 0.468(7) 1 d D . P A 1
C8A C 0.3666(3) 0.2603(11) 0.4723(4) 0.050(2) Uani 0.468(7) 1 d D . P A 1
H8A H 0.346685 0.372730 0.465058 0.060 Uiso 0.468(7) 1 calc R U P A 1
C9A C 0.3617(3) 0.1503(11) 0.5303(4) 0.056(3) Uani 0.468(7) 1 d D . P A 1
H9A H 0.338254 0.186631 0.562269 0.068 Uiso 0.468(7) 1 calc R U P A 1
C10A C 0.3916(4) -0.0132(13) 0.5410(5) 0.065(3) Uani 0.468(7) 1 d D . P A 1
H10A H 0.389889 -0.084671 0.581699 0.078 Uiso 0.468(7) 1 calc R U P A 1
C11A C 0.4239(7) -0.073(2) 0.4923(8) 0.079(5) Uani 0.468(7) 1 d D . P A 1
H11A H 0.441229 -0.191133 0.497247 0.094 Uiso 0.468(7) 1 calc R U P A 1
C12A C 0.4308(4) 0.0430(13) 0.4363(5) 0.060(3) Uani 0.468(7) 1 d D . P A 1
H12A H 0.455946 0.010811 0.406118 0.072 Uiso 0.468(7) 1 calc R U P A 1
C7B C 0.4107(5) 0.1277(14) 0.3981(6) 0.087(4) Uani 0.532(7) 1 d D . P A 2
C8B C 0.4254(10) 0.154(2) 0.4670(6) 0.177(10) Uani 0.532(7) 1 d D . P A 2
H8B H 0.432263 0.277446 0.484317 0.212 Uiso 0.532(7) 1 calc R U P A 2
C9B C 0.4302(16) 0.002(3) 0.5108(9) 0.191(16) Uani 0.532(7) 1 d D . P A 2
H9B H 0.449852 0.012545 0.554472 0.229 Uiso 0.532(7) 1 calc R U P A 2
C10B C 0.4062(10) -0.165(3) 0.4904(7) 0.158(13) Uani 0.532(7) 1 d D . P A 2
H10B H 0.401379 -0.260935 0.522863 0.190 Uiso 0.532(7) 1 calc R U P A 2
C11B C 0.3894(5) -0.1900(15) 0.4226(5) 0.095(4) Uani 0.532(7) 1 d D . P A 2
H11B H 0.376142 -0.309363 0.407178 0.114 Uiso 0.532(7) 1 calc R U P A 2
C12B C 0.3915(4) -0.0455(11) 0.3762(5) 0.070(3) Uani 0.532(7) 1 d D . P A 2
H12B H 0.379650 -0.065064 0.329190 0.085 Uiso 0.532(7) 1 calc R U P A 2
C13 C 0.3645(2) 0.3464(7) 0.3127(3) 0.0725(15) Uani 1 1 d . . . . .
C14 C 0.3688(2) 0.4730(9) 0.2585(4) 0.105(3) Uani 1 1 d . . . . .
H14 H 0.402011 0.526572 0.253067 0.126 Uiso 1 1 calc R U . . .
C15 C 0.3267(2) 0.5216(9) 0.2132(3) 0.099(2) Uani 1 1 d . . . . .
H15 H 0.331784 0.608051 0.177490 0.119 Uiso 1 1 calc R U . . .
C16 C 0.27714(18) 0.4497(6) 0.2176(2) 0.0608(12) Uani 1 1 d . . . . .
C17 C 0.27251(18) 0.3321(7) 0.2738(2) 0.0616(12) Uani 1 1 d . . . . .
H17 H 0.238884 0.285276 0.281028 0.074 Uiso 1 1 calc R U . . .
C18 C 0.31529(18) 0.2808(7) 0.3195(2) 0.0631(13) Uani 1 1 d . . . . .
H18 H 0.310150 0.198295 0.356375 0.076 Uiso 1 1 calc R U . . .
C19 C 0.19242(18) 0.5714(5) 0.0511(2) 0.0533(11) Uani 1 1 d . . . . .
C20 C 0.23674(18) 0.5306(6) 0.0975(2) 0.0577(12) Uani 1 1 d . . . . .
H20 H 0.270376 0.524551 0.081622 0.069 Uiso 1 1 calc R U . . .
C21 C 0.23133(17) 0.4988(6) 0.1676(2) 0.0543(12) Uani 1 1 d . . . . .
C22 C 0.18101(18) 0.5115(6) 0.1875(2) 0.0576(12) Uani 1 1 d . . . . .
H22 H 0.175323 0.489859 0.233941 0.069 Uiso 1 1 calc R U . . .
C23 C 0.13816(17) 0.5569(5) 0.1385(2) 0.0505(11) Uani 1 1 d . . . . .
C24 C 0.19777(19) 0.5994(6) -0.0233(2) 0.0562(11) Uani 1 1 d . . . . .
C25 C 0.2451(2) 0.6231(7) -0.0399(3) 0.0681(13) Uani 1 1 d . . . . .
H25 H 0.274241 0.619859 -0.005919 0.082 Uiso 1 1 calc R U . . .
C26 C 0.2520(3) 0.6526(10) -0.1068(5) 0.112(3) Uani 1 1 d . . . . .
H26 H 0.286536 0.671437 -0.118601 0.134 Uiso 1 1 calc R U . . .
C27 C 0.2109(3) 0.6566(8) -0.1587(4) 0.092(2) Uani 1 1 d . . . . .
H27 H 0.216739 0.674894 -0.205250 0.111 Uiso 1 1 calc R U . . .
C28 C 0.1619(3) 0.6330(8) -0.1400(3) 0.0777(16) Uani 1 1 d . . . . .
H28 H 0.132686 0.636729 -0.173976 0.093 Uiso 1 1 calc R U . . .
C29 C 0.08432(18) 0.5764(6) 0.1583(2) 0.0536(11) Uani 1 1 d . . . . .
C30 C 0.0699(2) 0.5533(7) 0.2244(3) 0.0702(14) Uani 1 1 d . . . . .
H30 H 0.095614 0.520638 0.260958 0.084 Uiso 1 1 calc R U . . .
C31 C 0.0182(2) 0.5778(8) 0.2370(3) 0.0765(15) Uani 1 1 d . . . . .
H31 H 0.008311 0.561218 0.281947 0.092 Uiso 1 1 calc R U . . .
C32 C -0.0188(2) 0.6266(8) 0.1834(3) 0.0798(16) Uani 1 1 d . . . . .
H32 H -0.054209 0.644867 0.191607 0.096 Uiso 1 1 calc R U . . .
C33 C -0.0045(2) 0.6484(8) 0.1195(3) 0.0765(15) Uani 1 1 d . . . . .
H33 H -0.029995 0.680308 0.082709 0.092 Uiso 1 1 calc R U . . .
O1A O 0.0777(7) 0.370(4) 0.5103(10) 0.070(6) Uani 0.590(9) 1 d . . P B 1
O2A O 0.1112(4) 0.419(2) 0.3910(6) 0.103(5) Uani 0.590(9) 1 d D . P B 1
O3A O 0.1908(4) 0.3561(14) 0.3831(6) 0.105(3) Uani 0.590(9) 1 d D . P B 1
N5A N 0.1552(4) 0.394(2) 0.4148(6) 0.075(3) Uani 0.590(9) 1 d D . P B 1
O4A O 0.3124(6) 0.569(2) 0.5799(10) 0.105(4) Uani 0.590(9) 1 d . . P B 1
O5A O 0.2890(4) 0.5524(13) 0.6818(6) 0.107(3) Uani 0.590(9) 1 d . . P B 1
N6A N 0.2810(4) 0.5355(12) 0.6183(7) 0.074(3) Uani 0.590(9) 1 d . . P B 1
O6A O 0.1154(5) 0.4217(18) 0.7176(5) 0.117(4) Uani 0.590(9) 1 d . . P B 1
O7A O 0.0548(5) 0.376(2) 0.6377(5) 0.106(5) Uani 0.590(9) 1 d . . P B 1
N7A N 0.0985(6) 0.404(2) 0.6557(7) 0.056(3) Uani 0.590(9) 1 d . . P B 1
C34A C 0.1190(4) 0.387(2) 0.5299(5) 0.045(2) Uani 0.590(9) 1 d D U P B 1
C35A C 0.1652(4) 0.419(2) 0.4896(6) 0.054(2) Uani 0.590(9) 1 d D U P B 1
C36A C 0.2167(3) 0.4554(12) 0.5214(6) 0.0541(19) Uani 0.590(9) 1 d D U P B 1
H36A H 0.244806 0.462758 0.493681 0.065 Uiso 0.590(9) 1 calc R U P B 1
C37A C 0.2265(4) 0.4800(12) 0.5901(6) 0.0531(19) Uani 0.590(9) 1 d . U P B 1
C38A C 0.1871(3) 0.4645(11) 0.6324(5) 0.0503(18) Uani 0.590(9) 1 d . U P B 1
H38A H 0.194235 0.484408 0.680365 0.060 Uiso 0.590(9) 1 calc R U P B 1
C39A C 0.1373(4) 0.4198(18) 0.6042(6) 0.049(2) Uani 0.590(9) 1 d . U P B 1
O1B O 0.0754(11) 0.324(5) 0.5145(11) 0.054(5) Uani 0.410(9) 1 d . . P B 2
O2B O 0.0919(4) 0.4685(19) 0.3822(6) 0.057(3) Uani 0.410(9) 1 d D . P B 2
O3B O 0.1606(5) 0.3436(17) 0.3531(4) 0.080(3) Uani 0.410(9) 1 d D . P B 2
N5B N 0.1356(4) 0.403(3) 0.4029(5) 0.050(4) Uani 0.410(9) 1 d D U P B 2
O4B O 0.3206(4) 0.4490(18) 0.5116(10) 0.116(5) Uani 0.410(9) 1 d . . P B 2
O5B O 0.3122(11) 0.518(3) 0.6197(19) 0.151(14) Uani 0.410(9) 1 d . . P B 2
N6B N 0.2952(6) 0.471(2) 0.5599(11) 0.085(6) Uani 0.410(9) 1 d . . P B 2
O6B O 0.1533(9) 0.443(3) 0.7092(8) 0.158(8) Uani 0.410(9) 1 d . . P B 2
O7B O 0.0788(14) 0.465(5) 0.6508(17) 0.146(14) Uani 0.410(9) 1 d . . P B 2
N7B N 0.1250(10) 0.432(2) 0.6520(11) 0.071(5) Uani 0.410(9) 1 d . . P B 2
C34B C 0.1291(5) 0.403(3) 0.5294(5) 0.041(3) Uani 0.410(9) 1 d D U P B 2
C35B C 0.1609(3) 0.399(2) 0.4780(4) 0.042(3) Uani 0.410(9) 1 d D U P B 2
C36B C 0.2141(3) 0.4235(14) 0.4866(6) 0.041(2) Uani 0.410(9) 1 d D U P B 2
H36B H 0.234079 0.422295 0.448434 0.050 Uiso 0.410(9) 1 calc R U P B 2
C37B C 0.2377(4) 0.4495(15) 0.5523(6) 0.047(2) Uani 0.410(9) 1 d D U P B 2
C38B C 0.2071(4) 0.4528(16) 0.6058(6) 0.044(2) Uani 0.410(9) 1 d D U P B 2
H38B H 0.223201 0.471152 0.651120 0.053 Uiso 0.410(9) 1 calc R U P B 2
C39B C 0.1539(5) 0.430(2) 0.5951(5) 0.043(3) Uani 0.410(9) 1 d D U P B 2
Na1 Na 0.02988(15) 0.7534(7) -0.0287(2) 0.1601(15) 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
N1 C1A 1.337(12) . ?
N1 C13 1.391(6) . ?
N1 C7B 1.437(12) . ?
N1 C7A 1.493(9) . ?
N1 C1B 1.508(14) . ?
N2 C23 1.335(6) . ?
N2 C19 1.353(6) . ?
N3 C28 1.371(7) . ?
N3 C24 1.386(6) . ?
N4 C33 1.345(7) . ?
N4 C29 1.346(5) . ?
N4 Na1 2.787(6) . ?
C1A C2A 1.391(8) . ?
C1A C6A 1.393(8) . ?
C2A C3A 1.390(8) . ?
C2A H2A 0.9400 . ?
C3A C4A 1.391(8) . ?
C3A H3A 0.9400 . ?
C4A C5A 1.392(8) . ?
C4A H4A 0.9400 . ?
C5A C6A 1.385(8) . ?
C5A H5A 0.9400 . ?
C6A H6A 0.9400 . ?
C1B C6B 1.368(9) . ?
C1B C2B 1.370(9) . ?
C2B C3B 1.368(9) . ?
C2B H2B 0.9400 . ?
C3B C4B 1.368(9) . ?
C3B H3B 0.9400 . ?
C4B C5B 1.373(9) . ?
C4B H4B 0.9400 . ?
C5B C6B 1.371(9) . ?
C5B H5B 0.9400 . ?
C6B H6B 0.9400 . ?
C7A C8A 1.381(8) . ?
C7A C12A 1.384(7) . ?
C8A C9A 1.382(7) . ?
C8A H8A 0.9400 . ?
C9A C10A 1.379(8) . ?
C9A H9A 0.9400 . ?
C10A C11A 1.381(8) . ?
C10A H10A 0.9400 . ?
C11A C12A 1.381(8) . ?
C11A H11A 0.9400 . ?
C12A H12A 0.9400 . ?
C7B C8B 1.361(9) . ?
C7B C12B 1.361(9) . ?
C8B C9B 1.359(9) . ?
C8B H8B 0.9400 . ?
C9B C10B 1.361(10) . ?
C9B H9B 0.9400 . ?
C10B C11B 1.352(9) . ?
C10B H10B 0.9400 . ?
C11B C12B 1.360(8) . ?
C11B H11B 0.9400 . ?
C12B H12B 0.9400 . ?
C13 C18 1.352(7) . ?
C13 C14 1.390(7) . ?
C14 C15 1.355(7) . ?
C14 H14 0.9400 . ?
C15 C16 1.369(7) . ?
C15 H15 0.9400 . ?
C16 C17 1.382(7) . ?
C16 C21 1.476(5) . ?
C17 C18 1.378(6) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.396(6) . ?
C19 C24 1.477(7) . ?
C20 C21 1.399(7) . ?
C20 H20 0.9400 . ?
C21 C22 1.377(7) . ?
C22 C23 1.405(6) . ?
C22 H22 0.9400 . ?
C23 C29 1.466(7) . ?
C24 C25 1.289(7) . ?
C25 C26 1.343(10) . ?
C25 H25 0.9400 . ?
C26 C27 1.374(11) . ?
C26 H26 0.9400 . ?
C27 C28 1.344(9) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C29 C30 1.381(7) . ?
C30 C31 1.372(8) . ?
C30 H30 0.9400 . ?
C31 C32 1.371(8) . ?
C31 H31 0.9400 . ?
C32 C33 1.337(8) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
O1A C34A 1.09(2) . ?
O1A Na1 2.91(2) 2_545 ?
O1A Na1 2.97(3) 4_576 ?
O2A N5A 1.177(14) . ?
O3A N5A 1.178(13) . ?
N5A C35A 1.458(9) . ?
O4A N6A 1.172(17) . ?
O5A N6A 1.233(18) . ?
N6A C37A 1.487(15) . ?
O6A N7A 1.239(18) . ?
O7A N7A 1.15(2) . ?
O7A Na1 2.982(11) 2_545 ?
N7A C39A 1.480(18) . ?
C34A C39A 1.486(13) . ?
C34A C35A 1.494(12) . ?
C35A C36A 1.411(13) . ?
C36A C37A 1.342(13) . ?
C36A H36A 0.9400 . ?
C37A C38A 1.364(13) . ?
C38A C39A 1.362(11) . ?
C38A H38A 0.9400 . ?
O1B C34B 1.47(3) . ?
O1B Na1 2.76(3) 2_545 ?
O2B N5B 1.231(9) . ?
O3B N5B 1.279(9) . ?
N5B C35B 1.530(8) . ?
O4B N6B 1.20(2) . ?
O5B N6B 1.24(3) . ?
N6B C37B 1.460(18) . ?
O6B N7B 1.26(3) . ?
O7B N7B 1.19(4) . ?
N7B C39B 1.39(2) . ?
C34B C35B 1.349(8) . ?
C34B C39B 1.375(8) . ?
C35B C36B 1.355(8) . ?
C36B C37B 1.364(8) . ?
C36B H36B 0.9400 . ?
C37B C38B 1.361(8) . ?
C38B C39B 1.356(8) . ?
C38B H38B 0.9400 . ?
Na1 Na1 3.984(9) 3_575 ?
Na1 Na1 4.068(9) 3_565 ?

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
C1A N1 C13 124.4(7) . . ?
C13 N1 C7B 121.3(6) . . ?
C1A N1 C7A 117.1(6) . . ?
C13 N1 C7A 118.1(5) . . ?
C13 N1 C1B 121.5(8) . . ?
C7B N1 C1B 113.4(9) . . ?
C23 N2 C19 117.5(3) . . ?
C28 N3 C24 117.9(5) . . ?
C33 N4 C29 122.4(5) . . ?
C33 N4 Na1 94.0(3) . . ?
C29 N4 Na1 143.0(4) . . ?
N1 C1A C2A 128.0(7) . . ?
N1 C1A C6A 112.9(7) . . ?
C2A C1A C6A 119.0(8) . . ?
C3A C2A C1A 120.6(7) . . ?
C3A C2A H2A 119.7 . . ?
C1A C2A H2A 119.7 . . ?
C2A C3A C4A 120.1(7) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C5A 119.4(8) . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A H4A 120.3 . . ?
C6A C5A C4A 120.3(7) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C5A C6A C1A 120.5(7) . . ?
C5A C6A H6A 119.8 . . ?
C1A C6A H6A 119.8 . . ?
C6B C1B C2B 118.5(8) . . ?
C6B C1B N1 127.7(9) . . ?
C2B C1B N1 113.2(8) . . ?
C3B C2B C1B 120.6(8) . . ?
C3B C2B H2B 119.7 . . ?
C1B C2B H2B 119.7 . . ?
C2B C3B C4B 120.6(8) . . ?
C2B C3B H3B 119.7 . . ?
C4B C3B H3B 119.7 . . ?
C3B C4B C5B 119.1(8) . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B H4B 120.4 . . ?
C6B C5B C4B 119.8(8) . . ?
C6B C5B H5B 120.1 . . ?
C4B C5B H5B 120.1 . . ?
C1B C6B C5B 121.3(8) . . ?
C1B C6B H6B 119.4 . . ?
C5B C6B H6B 119.4 . . ?
C8A C7A C12A 119.6(6) . . ?
C8A C7A N1 128.2(6) . . ?
C12A C7A N1 112.2(6) . . ?
C7A C8A C9A 120.5(6) . . ?
C7A C8A H8A 119.8 . . ?
C9A C8A H8A 119.8 . . ?
C10A C9A C8A 119.5(6) . . ?
C10A C9A H9A 120.3 . . ?
C8A C9A H9A 120.3 . . ?
C9A C10A C11A 120.4(7) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A H10A 119.8 . . ?
C10A C11A C12A 119.6(8) . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A H11A 120.2 . . ?
C11A C12A C7A 120.1(7) . . ?
C11A C12A H12A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C8B C7B C12B 118.7(8) . . ?
C8B C7B N1 114.5(8) . . ?
C12B C7B N1 125.9(7) . . ?
C9B C8B C7B 120.4(9) . . ?
C9B C8B H8B 119.8 . . ?
C7B C8B H8B 119.8 . . ?
C8B C9B C10B 118.9(10) . . ?
C8B C9B H9B 120.5 . . ?
C10B C9B H9B 120.5 . . ?
C11B C10B C9B 118.8(9) . . ?
C11B C10B H10B 120.6 . . ?
C9B C10B H10B 120.6 . . ?
C10B C11B C12B 121.1(8) . . ?
C10B C11B H11B 119.4 . . ?
C12B C11B H11B 119.4 . . ?
C11B C12B C7B 119.7(7) . . ?
C11B C12B H12B 120.1 . . ?
C7B C12B H12B 120.1 . . ?
C18 C13 C14 116.0(4) . . ?
C18 C13 N1 123.8(5) . . ?
C14 C13 N1 120.1(5) . . ?
C15 C14 C13 122.1(5) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 122.5(5) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C17 115.1(4) . . ?
C15 C16 C21 122.8(4) . . ?
C17 C16 C21 122.1(4) . . ?
C18 C17 C16 122.5(5) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C13 C18 C17 121.6(5) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
N2 C19 C20 122.2(4) . . ?
N2 C19 C24 117.3(4) . . ?
C20 C19 C24 120.5(5) . . ?
C19 C20 C21 120.3(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 116.8(4) . . ?
C22 C21 C16 121.5(4) . . ?
C20 C21 C16 121.6(4) . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N2 C23 C22 123.0(4) . . ?
N2 C23 C29 115.5(3) . . ?
C22 C23 C29 121.5(4) . . ?
C25 C24 N3 122.2(5) . . ?
C25 C24 C19 116.5(4) . . ?
N3 C24 C19 121.3(5) . . ?
C24 C25 C26 118.8(6) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C27 123.0(7) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C28 C27 C26 117.1(6) . . ?
C28 C27 H27 121.5 . . ?
C26 C27 H27 121.5 . . ?
C27 C28 N3 121.0(6) . . ?
C27 C28 H28 119.5 . . ?
N3 C28 H28 119.5 . . ?
N4 C29 C30 117.8(4) . . ?
N4 C29 C23 116.8(4) . . ?
C30 C29 C23 125.3(4) . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 119.3(6) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 N4 120.1(5) . . ?
C32 C33 H33 119.9 . . ?
N4 C33 H33 119.9 . . ?
C34A O1A Na1 150.9(17) . 2_545 ?
C34A O1A Na1 110(2) . 4_576 ?
Na1 O1A Na1 85.2(5) 2_545 4_576 ?
O2A N5A O3A 125.4(14) . . ?
O2A N5A C35A 115.6(12) . . ?
O3A N5A C35A 118.9(11) . . ?
O4A N6A O5A 124.3(17) . . ?
O4A N6A C37A 119.4(18) . . ?
O5A N6A C37A 116.3(11) . . ?
N7A O7A Na1 150.6(11) . 2_545 ?
O7A N7A O6A 122.7(16) . . ?
O7A N7A C39A 119.9(12) . . ?
O6A N7A C39A 117.3(14) . . ?
O1A C34A C39A 123.4(13) . . ?
O1A C34A C35A 128.1(14) . . ?
C39A C34A C35A 107.6(8) . . ?
C36A C35A N5A 120.9(8) . . ?
C36A C35A C34A 122.8(9) . . ?
N5A C35A C34A 116.1(8) . . ?
C37A C36A C35A 121.6(9) . . ?
C37A C36A H36A 119.2 . . ?
C35A C36A H36A 119.2 . . ?
C36A C37A C38A 121.1(9) . . ?
C36A C37A N6A 117.9(10) . . ?
C38A C37A N6A 120.9(10) . . ?
C39A C38A C37A 119.1(9) . . ?
C39A C38A H38A 120.4 . . ?
C37A C38A H38A 120.4 . . ?
C38A C39A N7A 113.8(11) . . ?
C38A C39A C34A 127.5(10) . . ?
N7A C39A C34A 118.8(8) . . ?
O2B N5B O3B 112.1(9) . . ?
O2B N5B C35B 126.2(8) . . ?
O3B N5B C35B 121.5(7) . . ?
O4B N6B O5B 127(2) . . ?
O4B N6B C37B 121.5(14) . . ?
O5B N6B C37B 112(2) . . ?
O7B N7B O6B 118(3) . . ?
O7B N7B C39B 126(2) . . ?
O6B N7B C39B 114(2) . . ?
C35B C34B C39B 115.8(7) . . ?
C35B C34B O1B 117.7(11) . . ?
C39B C34B O1B 124.1(12) . . ?
C34B C35B C36B 125.2(7) . . ?
C34B C35B N5B 118.6(6) . . ?
C36B C35B N5B 115.4(6) . . ?
C35B C36B C37B 117.8(7) . . ?
C35B C36B H36B 121.1 . . ?
C37B C36B H36B 121.1 . . ?
C38B C37B C36B 119.0(7) . . ?
C38B C37B N6B 124.6(11) . . ?
C36B C37B N6B 116.4(11) . . ?
C39B C38B C37B 121.6(7) . . ?
C39B C38B H38B 119.2 . . ?
C37B C38B H38B 119.2 . . ?
C38B C39B C34B 120.7(8) . . ?
C38B C39B N7B 118.7(12) . . ?
C34B C39B N7B 120.6(12) . . ?
O1B Na1 N4 90.8(4) 2 . ?
N4 Na1 O1A 91.3(4) . 2 ?
N4 Na1 O1A 91.7(4) . 4_575 ?
O1A Na1 O1A 94.8(5) 2 4_575 ?
N4 Na1 O7A 142.4(3) . 2 ?
O1A Na1 O7A 52.3(4) 2 2 ?
O1A Na1 O7A 99.8(5) 4_575 2 ?
N4 Na1 Na1 92.26(18) . 3_575 ?
O1A Na1 Na1 48.0(5) 2 3_575 ?
O1A Na1 Na1 46.7(4) 4_575 3_575 ?
O7A Na1 Na1 71.3(3) 2 3_575 ?
N4 Na1 Na1 58.64(14) . 3_565 ?
O1A Na1 Na1 80.2(5) 2 3_565 ?
O1A Na1 Na1 149.5(4) 4_575 3_565 ?
O7A Na1 Na1 100.6(4) 2 3_565 ?
Na1 Na1 Na1 121.2(2) 3_575 3_565 ?

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
C13 N1 C1A C2A 127.0(11) . . . . ?
C7A N1 C1A C2A -45.2(15) . . . . ?
C13 N1 C1A C6A -55.2(13) . . . . ?
C7A N1 C1A C6A 132.7(9) . . . . ?
N1 C1A C2A C3A 176.2(12) . . . . ?
C6A C1A C2A C3A -1.5(14) . . . . ?
C1A C2A C3A C4A -0.4(13) . . . . ?
C2A C3A C4A C5A 0(2) . . . . ?
C3A C4A C5A C6A 2(2) . . . . ?
C4A C5A C6A C1A -3.8(18) . . . . ?
N1 C1A C6A C5A -174.4(9) . . . . ?
C2A C1A C6A C5A 3.6(16) . . . . ?
C13 N1 C1B C6B -113.1(17) . . . . ?
C7B N1 C1B C6B 45(2) . . . . ?
C13 N1 C1B C2B 75.8(15) . . . . ?
C7B N1 C1B C2B -125.8(12) . . . . ?
C6B C1B C2B C3B 1.4(17) . . . . ?
N1 C1B C2B C3B 173.4(17) . . . . ?
C1B C2B C3B C4B -1.7(19) . . . . ?
C2B C3B C4B C5B 2(3) . . . . ?
C3B C4B C5B C6B -2(3) . . . . ?
C2B C1B C6B C5B -2(2) . . . . ?
N1 C1B C6B C5B -172.2(15) . . . . ?
C4B C5B C6B C1B 2(2) . . . . ?
C1A N1 C7A C8A 124.3(10) . . . . ?
C13 N1 C7A C8A -48.3(12) . . . . ?
C1A N1 C7A C12A -57.8(12) . . . . ?
C13 N1 C7A C12A 129.6(9) . . . . ?
C12A C7A C8A C9A -1.5(15) . . . . ?
N1 C7A C8A C9A 176.2(8) . . . . ?
C7A C8A C9A C10A 0.8(14) . . . . ?
C8A C9A C10A C11A -3.6(18) . . . . ?
C9A C10A C11A C12A 7(3) . . . . ?
C10A C11A C12A C7A -8(3) . . . . ?
C8A C7A C12A C11A 5(2) . . . . ?
N1 C7A C12A C11A -173.1(14) . . . . ?
C13 N1 C7B C8B -128.8(15) . . . . ?
C1B N1 C7B C8B 72.7(18) . . . . ?
C13 N1 C7B C12B 40.0(17) . . . . ?
C1B N1 C7B C12B -118.5(13) . . . . ?
C12B C7B C8B C9B 12(4) . . . . ?
N1 C7B C8B C9B -178(3) . . . . ?
C7B C8B C9B C10B -19(6) . . . . ?
C8B C9B C10B C11B 16(6) . . . . ?
C9B C10B C11B C12B -7(4) . . . . ?
C10B C11B C12B C7B 0(2) . . . . ?
C8B C7B C12B C11B -3(2) . . . . ?
N1 C7B C12B C11B -171.2(11) . . . . ?
C1A N1 C13 C18 174.5(7) . . . . ?
C7B N1 C13 C18 23.6(11) . . . . ?
C7A N1 C13 C18 -13.5(9) . . . . ?
C1B N1 C13 C18 -179.6(7) . . . . ?
C1A N1 C13 C14 -7.9(11) . . . . ?
C7B N1 C13 C14 -158.8(8) . . . . ?
C7A N1 C13 C14 164.1(7) . . . . ?
C1B N1 C13 C14 -2.0(10) . . . . ?
C18 C13 C14 C15 -2.8(11) . . . . ?
N1 C13 C14 C15 179.4(7) . . . . ?
C13 C14 C15 C16 -0.1(13) . . . . ?
C14 C15 C16 C17 3.5(10) . . . . ?
C14 C15 C16 C21 -178.7(6) . . . . ?
C15 C16 C17 C18 -4.1(8) . . . . ?
C21 C16 C17 C18 178.0(5) . . . . ?
C14 C13 C18 C17 2.2(9) . . . . ?
N1 C13 C18 C17 179.8(5) . . . . ?
C16 C17 C18 C13 1.3(8) . . . . ?
C23 N2 C19 C20 -0.5(5) . . . . ?
C23 N2 C19 C24 178.9(3) . . . . ?
N2 C19 C20 C21 1.2(6) . . . . ?
C24 C19 C20 C21 -178.2(4) . . . . ?
C19 C20 C21 C22 -0.5(6) . . . . ?
C19 C20 C21 C16 178.1(4) . . . . ?
C15 C16 C21 C22 -146.7(6) . . . . ?
C17 C16 C21 C22 31.0(7) . . . . ?
C15 C16 C21 C20 34.7(8) . . . . ?
C17 C16 C21 C20 -147.5(5) . . . . ?
C20 C21 C22 C23 -0.7(6) . . . . ?
C16 C21 C22 C23 -179.4(4) . . . . ?
C19 N2 C23 C22 -0.9(5) . . . . ?
C19 N2 C23 C29 179.0(3) . . . . ?
C21 C22 C23 N2 1.5(6) . . . . ?
C21 C22 C23 C29 -178.4(4) . . . . ?
C28 N3 C24 C25 0.5(7) . . . . ?
C28 N3 C24 C19 179.1(4) . . . . ?
N2 C19 C24 C25 166.8(4) . . . . ?
C20 C19 C24 C25 -13.8(6) . . . . ?
N2 C19 C24 N3 -11.8(6) . . . . ?
C20 C19 C24 N3 167.6(4) . . . . ?
N3 C24 C25 C26 -0.1(8) . . . . ?
C19 C24 C25 C26 -178.8(5) . . . . ?
C24 C25 C26 C27 -0.8(9) . . . . ?
C25 C26 C27 C28 1.3(10) . . . . ?
C26 C27 C28 N3 -0.9(9) . . . . ?
C24 N3 C28 C27 0.1(7) . . . . ?
C33 N4 C29 C30 -0.8(7) . . . . ?
Na1 N4 C29 C30 167.8(4) . . . . ?
C33 N4 C29 C23 -179.4(4) . . . . ?
Na1 N4 C29 C23 -10.9(7) . . . . ?
N2 C23 C29 N4 -1.5(5) . . . . ?
C22 C23 C29 N4 178.4(4) . . . . ?
N2 C23 C29 C30 180.0(4) . . . . ?
C22 C23 C29 C30 -0.1(6) . . . . ?
N4 C29 C30 C31 0.6(7) . . . . ?
C23 C29 C30 C31 179.1(4) . . . . ?
C29 C30 C31 C32 -0.5(8) . . . . ?
C30 C31 C32 C33 0.6(9) . . . . ?
C31 C32 C33 N4 -0.8(9) . . . . ?
C29 N4 C33 C32 0.9(8) . . . . ?
Na1 N4 C33 C32 -172.2(5) . . . . ?
Na1 O7A N7A O6A -163.8(17) 2_545 . . . ?
Na1 O7A N7A C39A 15(4) 2_545 . . . ?
Na1 O1A C34A C39A -29(5) 2_545 . . . ?
Na1 O1A C34A C39A 89.7(19) 4_576 . . . ?
Na1 O1A C34A C35A 163(2) 2_545 . . . ?
Na1 O1A C34A C35A -78(2) 4_576 . . . ?
O2A N5A C35A C36A -159.0(15) . . . . ?
O3A N5A C35A C36A 20(2) . . . . ?
O2A N5A C35A C34A 26(2) . . . . ?
O3A N5A C35A C34A -155.7(12) . . . . ?
O1A C34A C35A C36A 174(2) . . . . ?
C39A C34A C35A C36A 5.3(15) . . . . ?
O1A C34A C35A N5A -11(3) . . . . ?
C39A C34A C35A N5A -179.6(14) . . . . ?
N5A C35A C36A C37A 179.4(12) . . . . ?
C34A C35A C36A C37A -5.7(16) . . . . ?
C35A C36A C37A C38A 2.1(13) . . . . ?
C35A C36A C37A N6A -174.5(9) . . . . ?
O4A N6A C37A C36A 5.4(14) . . . . ?
O5A N6A C37A C36A -178.3(9) . . . . ?
O4A N6A C37A C38A -171.2(10) . . . . ?
O5A N6A C37A C38A 5.1(12) . . . . ?
C36A C37A C38A C39A 1.2(12) . . . . ?
N6A C37A C38A C39A 177.7(9) . . . . ?
C37A C38A C39A N7A 179.1(11) . . . . ?
C37A C38A C39A C34A -1.0(16) . . . . ?
O7A N7A C39A C38A 176.5(14) . . . . ?
O6A N7A C39A C38A -4.2(19) . . . . ?
O7A N7A C39A C34A -3(2) . . . . ?
O6A N7A C39A C34A 175.9(14) . . . . ?
O1A C34A C39A C38A -172(2) . . . . ?
C35A C34A C39A C38A -2.1(16) . . . . ?
O1A C34A C39A N7A 8(3) . . . . ?
C35A C34A C39A N7A 177.8(12) . . . . ?
Na1 O1B C34B C35B -162(5) 2_545 . . . ?
Na1 O1B C34B C39B 36(8) 2_545 . . . ?
C39B C34B C35B C36B -0.8(18) . . . . ?
O1B C34B C35B C36B -164(2) . . . . ?
C39B C34B C35B N5B -170.0(17) . . . . ?
O1B C34B C35B N5B 27(2) . . . . ?
O2B N5B C35B C34B 26(3) . . . . ?
O3B N5B C35B C34B -158.7(15) . . . . ?
O2B N5B C35B C36B -144.6(19) . . . . ?
O3B N5B C35B C36B 31(2) . . . . ?
C34B C35B C36B C37B 1.3(15) . . . . ?
N5B C35B C36B C37B 170.7(13) . . . . ?
C35B C36B C37B C38B -0.9(14) . . . . ?
C35B C36B C37B N6B 178.7(11) . . . . ?
O4B N6B C37B C38B 173.0(14) . . . . ?
O5B N6B C37B C38B -9(2) . . . . ?
O4B N6B C37B C36B -7(2) . . . . ?
O5B N6B C37B C36B 171.3(15) . . . . ?
C36B C37B C38B C39B 0.2(17) . . . . ?
N6B C37B C38B C39B -179.3(13) . . . . ?
C37B C38B C39B C34B 0(2) . . . . ?
C37B C38B C39B N7B 179.1(13) . . . . ?
C35B C34B C39B C38B 0(2) . . . . ?
O1B C34B C39B C38B 162(2) . . . . ?
C35B C34B C39B N7B -178.8(15) . . . . ?
O1B C34B C39B N7B -17(3) . . . . ?
O7B N7B C39B C38B 159(2) . . . . ?
O6B N7B C39B C38B -4(2) . . . . ?
O7B N7B C39B C34B -22(3) . . . . ?
O6B N7B C39B C34B 174.4(18) . . . . ?

_refine_diff_density_max         1.549
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.104























