# Supplementary Information (SI) for CrystEngComm.
# 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. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2515778'
loop_
_audit_author_name
_audit_author_address
'Kinga Wzgarda - Raj'
;Department of Physical Chemistry, Faculty of Chemistry, University of Lodz
Poland
;
_audit_update_record             
;
2025-12-14 deposited with the CCDC.	2026-02-06 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         ?
_chemical_formula_sum            'C43 H34 N6 O7'
_chemical_formula_weight         746.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   9.6784(3)
_cell_length_b                   10.8060(3)
_cell_length_c                   17.5157(5)
_cell_angle_alpha                77.538(2)
_cell_angle_beta                 78.893(2)
_cell_angle_gamma                78.392(2)
_cell_volume                     1730.68(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_oxdiff_measurement_reflns_used 16644
_cell_measurement_reflns_used    14808
_cell_measurement_theta_min      2.5930
_cell_measurement_theta_max      74.9040
_exptl_absorpt_correction_T_min  0.75038
_exptl_absorpt_correction_T_max  1.00000

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    0.815
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            31492
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.616
_diffrn_reflns_theta_max         76.560
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6859
_reflns_number_gt                5962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1098P)²+2.0926P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6859
_refine_ls_number_parameters     515
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2078
_refine_ls_wR_factor_gt          0.2015
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.030
_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
O31A O 0.48774(18) 0.44293(16) 0.74683(10) 0.0262(4) Uani 1 1 d . U . . .
H31A H 0.439996 0.463459 0.787583 0.039 Uiso 1 1 calc R U . . .
O32A O 0.29635(18) 0.32140(16) 0.85004(10) 0.0302(4) Uani 1 1 d . U . . .
H32A H 0.236055 0.278998 0.875961 0.045 Uiso 1 1 calc R U . . .
O30A O 0.6840(2) 0.32713(17) 0.64790(11) 0.0334(4) Uani 1 1 d . U . . .
H30A H 0.739822 0.284864 0.617854 0.050 Uiso 1 1 calc R U . . .
N1C N 0.8886(2) 0.53729(18) 0.56026(11) 0.0227(4) Uani 1 1 d . U . . .
O28A O 0.5848(3) -0.13111(19) 0.69626(13) 0.0470(5) Uani 1 1 d . U . . .
H28A H 0.587372 -0.209174 0.705969 0.070 Uiso 1 1 calc R U . . .
N1A N 0.0841(2) 0.20715(18) 0.94528(11) 0.0247(4) Uani 1 1 d . U . . .
O111 O 0.6599(2) 0.6183(2) 0.67814(13) 0.0460(5) Uani 1 1 d G U . . .
H11C H 0.607159 0.560748 0.689879 0.069 Uiso 1 1 d G U . . .
H11D H 0.727601 0.592028 0.643592 0.069 Uiso 1 1 d G U . . .
N1B N 0.8841(2) 0.20780(18) 0.54621(11) 0.0253(4) Uani 1 1 d . U . . .
O29A O 0.4235(2) -0.1422(2) 0.80750(13) 0.0485(6) Uani 1 1 d . U . . .
O112 O 0.3626(2) 0.6136(2) 0.84015(14) 0.0527(6) Uani 1 1 d G U . . .
H11E H 0.366360 0.693048 0.834356 0.079 Uiso 1 1 d G U . . .
H11F H 0.281278 0.605334 0.867648 0.079 Uiso 1 1 d G U . . .
N8B N 1.1001(2) 0.12590(19) 0.42501(12) 0.0288(5) Uani 1 1 d . U . . .
N1D N 0.1188(2) 0.53855(19) 0.94532(11) 0.0260(4) Uani 1 1 d . U . . .
N8A N -0.1437(2) 0.1275(2) 1.06150(12) 0.0282(5) Uani 1 1 d . U . . .
C25A C 0.3910(2) 0.2495(2) 0.80220(13) 0.0235(5) Uani 1 1 d . U . . .
C21A C 0.4970(2) 0.0578(2) 0.75015(13) 0.0226(5) Uani 1 1 d . U . . .
C24A C 0.4906(2) 0.3163(2) 0.74888(13) 0.0226(5) Uani 1 1 d . U . . .
C7C C 1.0257(2) 0.5131(2) 0.57103(13) 0.0217(5) Uani 1 1 d . U . . .
C27A C 0.5016(2) -0.0813(2) 0.75136(13) 0.0240(5) Uani 1 1 d . U . . .
C2C C 0.8607(2) 0.5240(2) 0.49007(13) 0.0226(5) Uani 1 1 d . U . . .
C23A C 0.5933(2) 0.2522(2) 0.69621(13) 0.0244(5) Uani 1 1 d . U . . .
C7D C 0.1352(3) 0.4655(2) 1.01677(14) 0.0260(5) Uani 1 1 d . U . . .
C26A C 0.3949(2) 0.1203(2) 0.80327(13) 0.0232(5) Uani 1 1 d . U . . .
H26A H 0.329848 0.075563 0.839190 0.028 Uiso 1 1 calc R U . . .
C22A C 0.5966(2) 0.1238(2) 0.69637(13) 0.0240(5) Uani 1 1 d . U . . .
H22A H 0.664381 0.081544 0.661128 0.029 Uiso 1 1 calc R U . . .
C2A C -0.0513(3) 0.2402(2) 0.93183(13) 0.0236(5) Uani 1 1 d . U . . .
C2B C 0.8519(3) 0.1938(2) 0.47737(14) 0.0253(5) Uani 1 1 d . U . . .
C6C C 1.0616(3) 0.5233(2) 0.64477(14) 0.0258(5) Uani 1 1 d . U . . .
H6C H 0.989628 0.546775 0.685113 0.031 Uiso 1 1 calc R U . . .
C14A C 0.1087(3) 0.1343(2) 1.01565(14) 0.0254(5) Uani 1 1 d . U . . .
C2D C -0.0143(3) 0.5726(2) 0.92783(14) 0.0249(5) Uani 1 1 d . U . . .
C14B C 1.0221(3) 0.1823(2) 0.55531(14) 0.0252(5) Uani 1 1 d . U . . .
C7B C 0.9624(3) 0.1524(2) 0.41644(14) 0.0260(5) Uani 1 1 d . U . . .
C7A C -0.1669(3) 0.2008(2) 0.99147(14) 0.0257(5) Uani 1 1 d . U . . .
C9A C -0.0076(3) 0.0944(2) 1.07418(14) 0.0272(5) Uani 1 1 d . U . . .
C3C C 0.7168(3) 0.5463(2) 0.47649(14) 0.0263(5) Uani 1 1 d . U . . .
H3C H 0.642625 0.568733 0.516038 0.032 Uiso 1 1 calc R U . . .
C3A C -0.0827(3) 0.3161(2) 0.85779(14) 0.0286(5) Uani 1 1 d . U . . .
H3A H -0.009154 0.342064 0.818644 0.034 Uiso 1 1 calc R U . . .
C9B C 1.1318(3) 0.1413(2) 0.49358(15) 0.0279(5) Uani 1 1 d . U . . .
C5C C 1.1993(3) 0.4991(2) 0.65599(14) 0.0284(5) Uani 1 1 d . U . . .
H5C H 1.221019 0.504629 0.704482 0.034 Uiso 1 1 calc R U . . .
C3D C -0.0370(3) 0.6481(2) 0.85205(14) 0.0295(5) Uani 1 1 d . U . . .
H3D H 0.040156 0.673512 0.815474 0.035 Uiso 1 1 calc R U . . .
C4C C 0.6877(3) 0.5348(2) 0.40544(15) 0.0285(5) Uani 1 1 d . U . . .
H4C H 0.593382 0.549180 0.396867 0.034 Uiso 1 1 calc R U . . .
C6D C 0.2738(3) 0.4253(2) 1.03824(16) 0.0311(5) Uani 1 1 d . U . . .
H6D H 0.353064 0.448085 1.002561 0.037 Uiso 1 1 calc R U . . .
C13B C 1.0621(3) 0.1972(2) 0.62665(15) 0.0326(6) Uani 1 1 d . U . . .
H13B H 0.992730 0.224253 0.667089 0.039 Uiso 1 1 calc R U . . .
C4A C -0.2203(3) 0.3503(2) 0.84472(15) 0.0327(6) Uani 1 1 d . U . . .
H4A H -0.239865 0.398677 0.796091 0.039 Uiso 1 1 calc R U . . .
C3B C 0.7075(3) 0.2215(2) 0.46458(16) 0.0323(6) Uani 1 1 d . U . . .
H3B H 0.635231 0.247675 0.504004 0.039 Uiso 1 1 calc R U . . .
C13A C 0.2500(3) 0.0962(3) 1.03285(16) 0.0326(6) Uani 1 1 d . U . . .
H13A H 0.326193 0.121594 0.995516 0.039 Uiso 1 1 calc R U . . .
C6A C -0.3097(3) 0.2406(2) 0.97536(16) 0.0312(5) Uani 1 1 d . U . . .
H6A H -0.385449 0.216674 1.013555 0.037 Uiso 1 1 calc R U . . .
C4D C -0.1708(3) 0.6826(2) 0.83365(16) 0.0338(6) Uani 1 1 d . U . . .
H4D H -0.184530 0.730688 0.784027 0.041 Uiso 1 1 calc R U . . .
C6B C 0.9230(3) 0.1405(2) 0.34407(15) 0.0334(6) Uani 1 1 d . U . . .
H6B H 0.992990 0.113253 0.303952 0.040 Uiso 1 1 calc R U . . .
C10A C 0.0232(3) 0.0169(2) 1.14784(15) 0.0340(6) Uani 1 1 d . U . . .
H10A H -0.050691 -0.010281 1.186313 0.041 Uiso 1 1 calc R U . . .
C5A C -0.3353(3) 0.3134(3) 0.90419(16) 0.0335(6) Uani 1 1 d . U . . .
H5A H -0.428725 0.339479 0.894226 0.040 Uiso 1 1 calc R U . . .
C5D C 0.2907(3) 0.3536(3) 1.11088(17) 0.0348(6) Uani 1 1 d . U . . .
H5D H 0.381732 0.327879 1.124514 0.042 Uiso 1 1 calc R U . . .
C10B C 1.2772(3) 0.1159(3) 0.50523(18) 0.0367(6) Uani 1 1 d . U . . .
H10B H 1.349086 0.089429 0.465683 0.044 Uiso 1 1 calc R U . . .
C12B C 1.2022(3) 0.1718(3) 0.63514(18) 0.0391(7) Uani 1 1 d . U . . .
H12B H 1.227932 0.181524 0.681720 0.047 Uiso 1 1 calc R U . . .
C12A C 0.2742(3) 0.0224(3) 1.10400(17) 0.0390(7) Uani 1 1 d . U . . .
H12A H 0.367225 -0.002371 1.114780 0.047 Uiso 1 1 calc R U . . .
C11A C 0.1600(4) -0.0171(3) 1.16183(16) 0.0397(7) Uani 1 1 d . U . . .
H11A H 0.179086 -0.067173 1.210136 0.048 Uiso 1 1 calc R U . . .
C4B C 0.6749(3) 0.2095(3) 0.39456(18) 0.0389(6) Uani 1 1 d . U . . .
H4B H 0.580292 0.228121 0.386296 0.047 Uiso 1 1 calc R U . . .
C11B C 1.3105(3) 0.1303(3) 0.57392(19) 0.0411(7) Uani 1 1 d . U . . .
H11B H 1.405537 0.112873 0.581409 0.049 Uiso 1 1 calc R U . . .
C5B C 0.7848(3) 0.1688(3) 0.33372(17) 0.0394(7) Uani 1 1 d . U . . .
H5B H 0.760704 0.161535 0.286157 0.047 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
O31A C24A 1.356(3) . ?
O31A H31A 0.8200 . ?
O32A C25A 1.358(3) . ?
O32A H32A 0.8200 . ?
O30A C23A 1.359(3) . ?
O30A H30A 0.8200 . ?
N1C C7C 1.342(3) . ?
N1C C2C 1.350(3) . ?
O28A C27A 1.273(3) . ?
O28A H28A 0.8200 . ?
N1A C2A 1.340(3) . ?
N1A C14A 1.347(3) . ?
O111 H11C 0.8501 . ?
O111 H11D 0.8499 . ?
N1B C14B 1.341(3) . ?
N1B C2B 1.348(3) . ?
O29A C27A 1.267(3) . ?
O112 H11E 0.8502 . ?
O112 H11F 0.8500 . ?
N8B C7B 1.336(3) . ?
N8B C9B 1.347(3) . ?
N1D C2D 1.342(3) . ?
N1D C7D 1.347(3) . ?
N8A C7A 1.341(3) . ?
N8A C9A 1.342(3) . ?
C25A C26A 1.384(3) . ?
C25A C24A 1.401(3) . ?
C21A C26A 1.396(3) . ?
C21A C22A 1.401(3) . ?
C21A C27A 1.490(3) . ?
C24A C23A 1.402(3) . ?
C7C C6C 1.432(3) . ?
C7C C2C 1.439(3) 2_766 ?
C2C C3C 1.422(3) . ?
C23A C22A 1.381(3) . ?
C7D C6D 1.421(4) . ?
C7D C2D 1.437(3) 2_567 ?
C26A H26A 0.9300 . ?
C22A H22A 0.9300 . ?
C2A C3A 1.428(3) . ?
C2A C7A 1.440(3) . ?
C2B C3B 1.420(4) . ?
C2B C7B 1.434(3) . ?
C6C C5C 1.350(4) . ?
C6C H6C 0.9300 . ?
C14A C13A 1.418(4) . ?
C14A C9A 1.437(3) . ?
C2D C3D 1.431(3) . ?
C14B C13B 1.427(4) . ?
C14B C9B 1.439(3) . ?
C7B C6B 1.430(4) . ?
C7A C6A 1.426(4) . ?
C9A C10A 1.427(3) . ?
C3C C4C 1.364(4) . ?
C3C H3C 0.9300 . ?
C3A C4A 1.358(4) . ?
C3A H3A 0.9300 . ?
C9B C10B 1.424(4) . ?
C5C C4C 1.430(4) 2_766 ?
C5C H5C 0.9300 . ?
C3D C4D 1.354(4) . ?
C3D H3D 0.9300 . ?
C4C H4C 0.9300 . ?
C6D C5D 1.360(4) . ?
C6D H6D 0.9300 . ?
C13B C12B 1.359(4) . ?
C13B H13B 0.9300 . ?
C4A C5A 1.427(4) . ?
C4A H4A 0.9300 . ?
C3B C4B 1.361(4) . ?
C3B H3B 0.9300 . ?
C13A C12A 1.361(4) . ?
C13A H13A 0.9300 . ?
C6A C5A 1.361(4) . ?
C6A H6A 0.9300 . ?
C4D C5D 1.424(4) 2_567 ?
C4D H4D 0.9300 . ?
C6B C5B 1.350(4) . ?
C6B H6B 0.9300 . ?
C10A C11A 1.356(4) . ?
C10A H10A 0.9300 . ?
C5A H5A 0.9300 . ?
C5D H5D 0.9300 . ?
C10B C11B 1.351(4) . ?
C10B H10B 0.9300 . ?
C12B C11B 1.427(4) . ?
C12B H12B 0.9300 . ?
C12A C11A 1.415(5) . ?
C12A H12A 0.9300 . ?
C11A H11A 0.9300 . ?
C4B C5B 1.428(4) . ?
C4B H4B 0.9300 . ?
C11B H11B 0.9300 . ?
C5B H5B 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
C24A O31A H31A 109.5 . . ?
C25A O32A H32A 109.5 . . ?
C23A O30A H30A 109.5 . . ?
C7C N1C C2C 117.5(2) . . ?
C27A O28A H28A 109.5 . . ?
C2A N1A C14A 117.9(2) . . ?
H11C O111 H11D 104.5 . . ?
C14B N1B C2B 117.8(2) . . ?
H11E O112 H11F 104.5 . . ?
C7B N8B C9B 117.0(2) . . ?
C2D N1D C7D 117.3(2) . . ?
C7A N8A C9A 116.9(2) . . ?
O32A C25A C26A 125.3(2) . . ?
O32A C25A C24A 114.6(2) . . ?
C26A C25A C24A 120.1(2) . . ?
C26A C21A C22A 120.7(2) . . ?
C26A C21A C27A 119.7(2) . . ?
C22A C21A C27A 119.6(2) . . ?
O31A C24A C25A 120.8(2) . . ?
O31A C24A C23A 119.4(2) . . ?
C25A C24A C23A 119.8(2) . . ?
N1C C7C C6C 120.0(2) . . ?
N1C C7C C2C 121.5(2) . 2_766 ?
C6C C7C C2C 118.5(2) . 2_766 ?
O29A C27A O28A 124.5(2) . . ?
O29A C27A C21A 117.8(2) . . ?
O28A C27A C21A 117.7(2) . . ?
N1C C2C C3C 119.5(2) . . ?
N1C C2C C7C 121.0(2) . 2_766 ?
C3C C2C C7C 119.4(2) . 2_766 ?
O30A C23A C22A 125.5(2) . . ?
O30A C23A C24A 114.2(2) . . ?
C22A C23A C24A 120.4(2) . . ?
N1D C7D C6D 119.9(2) . . ?
N1D C7D C2D 121.0(2) . 2_567 ?
C6D C7D C2D 119.1(2) . 2_567 ?
C25A C26A C21A 119.6(2) . . ?
C25A C26A H26A 120.2 . . ?
C21A C26A H26A 120.2 . . ?
C23A C22A C21A 119.4(2) . . ?
C23A C22A H22A 120.3 . . ?
C21A C22A H22A 120.3 . . ?
N1A C2A C3A 120.0(2) . . ?
N1A C2A C7A 120.8(2) . . ?
C3A C2A C7A 119.1(2) . . ?
N1B C2B C3B 119.9(2) . . ?
N1B C2B C7B 120.6(2) . . ?
C3B C2B C7B 119.6(2) . . ?
C5C C6C C7C 120.3(2) . . ?
C5C C6C H6C 119.8 . . ?
C7C C6C H6C 119.8 . . ?
N1A C14A C13A 120.3(2) . . ?
N1A C14A C9A 120.6(2) . . ?
C13A C14A C9A 119.2(2) . . ?
N1D C2D C3D 119.5(2) . . ?
N1D C2D C7D 121.6(2) . 2_567 ?
C3D C2D C7D 118.9(2) . 2_567 ?
N1B C14B C13B 120.1(2) . . ?
N1B C14B C9B 121.0(2) . . ?
C13B C14B C9B 118.9(2) . . ?
N8B C7B C6B 119.3(2) . . ?
N8B C7B C2B 122.2(2) . . ?
C6B C7B C2B 118.5(2) . . ?
N8A C7A C6A 119.3(2) . . ?
N8A C7A C2A 121.8(2) . . ?
C6A C7A C2A 119.0(2) . . ?
N8A C9A C10A 119.3(2) . . ?
N8A C9A C14A 122.0(2) . . ?
C10A C9A C14A 118.8(2) . . ?
C4C C3C C2C 120.0(2) . . ?
C4C C3C H3C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C4A C3A C2A 119.8(2) . . ?
C4A C3A H3A 120.1 . . ?
C2A C3A H3A 120.1 . . ?
N8B C9B C10B 119.2(2) . . ?
N8B C9B C14B 121.4(2) . . ?
C10B C9B C14B 119.4(2) . . ?
C6C C5C C4C 121.1(2) . 2_766 ?
C6C C5C H5C 119.4 . . ?
C4C C5C H5C 119.4 2_766 . ?
C4D C3D C2D 120.0(2) . . ?
C4D C3D H3D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C3C C4C C5C 120.6(2) . 2_766 ?
C3C C4C H4C 119.7 . . ?
C5C C4C H4C 119.7 2_766 . ?
C5D C6D C7D 120.1(2) . . ?
C5D C6D H6D 119.9 . . ?
C7D C6D H6D 119.9 . . ?
C12B C13B C14B 119.6(3) . . ?
C12B C13B H13B 120.2 . . ?
C14B C13B H13B 120.2 . . ?
C3A C4A C5A 121.2(2) . . ?
C3A C4A H4A 119.4 . . ?
C5A C4A H4A 119.4 . . ?
C4B C3B C2B 119.9(3) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C12A C13A C14A 120.0(3) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C5A C6A C7A 120.1(2) . . ?
C5A C6A H6A 119.9 . . ?
C7A C6A H6A 119.9 . . ?
C3D C4D C5D 121.0(2) . 2_567 ?
C3D C4D H4D 119.5 . . ?
C5D C4D H4D 119.5 2_567 . ?
C5B C6B C7B 120.3(2) . . ?
C5B C6B H6B 119.9 . . ?
C7B C6B H6B 119.9 . . ?
C11A C10A C9A 120.1(3) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C6A C5A C4A 120.7(2) . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A H5A 119.7 . . ?
C6D C5D C4D 120.9(3) . 2_567 ?
C6D C5D H5D 119.6 . . ?
C4D C5D H5D 119.6 2_567 . ?
C11B C10B C9B 119.8(3) . . ?
C11B C10B H10B 120.1 . . ?
C9B C10B H10B 120.1 . . ?
C13B C12B C11B 121.2(3) . . ?
C13B C12B H12B 119.4 . . ?
C11B C12B H12B 119.4 . . ?
C13A C12A C11A 121.0(3) . . ?
C13A C12A H12A 119.5 . . ?
C11A C12A H12A 119.5 . . ?
C10A C11A C12A 120.9(2) . . ?
C10A C11A H11A 119.5 . . ?
C12A C11A H11A 119.5 . . ?
C3B C4B C5B 120.6(3) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C10B C11B C12B 121.1(3) . . ?
C10B C11B H11B 119.5 . . ?
C12B C11B H11B 119.5 . . ?
C6B C5B C4B 121.1(3) . . ?
C6B C5B H5B 119.4 . . ?
C4B C5B H5B 119.4 . . ?

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
O32A C25A C24A O31A -0.6(3) . . . . ?
C26A C25A C24A O31A 179.7(2) . . . . ?
O32A C25A C24A C23A -179.7(2) . . . . ?
C26A C25A C24A C23A 0.5(3) . . . . ?
C2C N1C C7C C6C -178.9(2) . . . . ?
C2C N1C C7C C2C 0.8(3) . . . 2_766 ?
C26A C21A C27A O29A -8.6(3) . . . . ?
C22A C21A C27A O29A 170.5(2) . . . . ?
C26A C21A C27A O28A 172.0(2) . . . . ?
C22A C21A C27A O28A -8.9(3) . . . . ?
C7C N1C C2C C3C 178.82(19) . . . . ?
C7C N1C C2C C7C -0.8(3) . . . 2_766 ?
O31A C24A C23A O30A 1.2(3) . . . . ?
C25A C24A C23A O30A -179.7(2) . . . . ?
O31A C24A C23A C22A -178.9(2) . . . . ?
C25A C24A C23A C22A 0.2(3) . . . . ?
C2D N1D C7D C6D 179.3(2) . . . . ?
C2D N1D C7D C2D -0.8(4) . . . 2_567 ?
O32A C25A C26A C21A 179.2(2) . . . . ?
C24A C25A C26A C21A -1.0(3) . . . . ?
C22A C21A C26A C25A 0.8(3) . . . . ?
C27A C21A C26A C25A 179.8(2) . . . . ?
O30A C23A C22A C21A 179.4(2) . . . . ?
C24A C23A C22A C21A -0.5(3) . . . . ?
C26A C21A C22A C23A 0.0(3) . . . . ?
C27A C21A C22A C23A -179.1(2) . . . . ?
C14A N1A C2A C3A -179.3(2) . . . . ?
C14A N1A C2A C7A 1.1(3) . . . . ?
C14B N1B C2B C3B -179.1(2) . . . . ?
C14B N1B C2B C7B 0.3(3) . . . . ?
N1C C7C C6C C5C -180.0(2) . . . . ?
C2C C7C C6C C5C 0.3(3) 2_766 . . . ?
C2A N1A C14A C13A 179.8(2) . . . . ?
C2A N1A C14A C9A -0.3(3) . . . . ?
C7D N1D C2D C3D -178.8(2) . . . . ?
C7D N1D C2D C7D 0.8(4) . . . 2_567 ?
C2B N1B C14B C13B 179.2(2) . . . . ?
C2B N1B C14B C9B 0.0(3) . . . . ?
C9B N8B C7B C6B 178.6(2) . . . . ?
C9B N8B C7B C2B -0.8(3) . . . . ?
N1B C2B C7B N8B 0.1(3) . . . . ?
C3B C2B C7B N8B 179.5(2) . . . . ?
N1B C2B C7B C6B -179.2(2) . . . . ?
C3B C2B C7B C6B 0.2(3) . . . . ?
C9A N8A C7A C6A -179.0(2) . . . . ?
C9A N8A C7A C2A 1.2(3) . . . . ?
N1A C2A C7A N8A -1.7(3) . . . . ?
C3A C2A C7A N8A 178.8(2) . . . . ?
N1A C2A C7A C6A 178.5(2) . . . . ?
C3A C2A C7A C6A -1.0(3) . . . . ?
C7A N8A C9A C10A 179.7(2) . . . . ?
C7A N8A C9A C14A -0.4(3) . . . . ?
N1A C14A C9A N8A 0.0(3) . . . . ?
C13A C14A C9A N8A 179.9(2) . . . . ?
N1A C14A C9A C10A 179.8(2) . . . . ?
C13A C14A C9A C10A -0.3(3) . . . . ?
N1C C2C C3C C4C 179.2(2) . . . . ?
C7C C2C C3C C4C -1.2(3) 2_766 . . . ?
N1A C2A C3A C4A -179.4(2) . . . . ?
C7A C2A C3A C4A 0.2(3) . . . . ?
C7B N8B C9B C10B -179.2(2) . . . . ?
C7B N8B C9B C14B 1.0(3) . . . . ?
N1B C14B C9B N8B -0.6(3) . . . . ?
C13B C14B C9B N8B -179.9(2) . . . . ?
N1B C14B C9B C10B 179.6(2) . . . . ?
C13B C14B C9B C10B 0.4(3) . . . . ?
C7C C6C C5C C4C 1.2(4) . . . 2_766 ?
N1D C2D C3D C4D 179.7(2) . . . . ?
C7D C2D C3D C4D 0.1(4) 2_567 . . . ?
C2C C3C C4C C5C -0.2(4) . . . 2_766 ?
N1D C7D C6D C5D 178.8(2) . . . . ?
C2D C7D C6D C5D -1.1(4) 2_567 . . . ?
N1B C14B C13B C12B -179.7(2) . . . . ?
C9B C14B C13B C12B -0.5(3) . . . . ?
C2A C3A C4A C5A 1.0(4) . . . . ?
N1B C2B C3B C4B 178.9(2) . . . . ?
C7B C2B C3B C4B -0.6(4) . . . . ?
N1A C14A C13A C12A -179.9(2) . . . . ?
C9A C14A C13A C12A 0.2(4) . . . . ?
N8A C7A C6A C5A -179.1(2) . . . . ?
C2A C7A C6A C5A 0.8(4) . . . . ?
C2D C3D C4D C5D 0.9(4) . . . 2_567 ?
N8B C7B C6B C5B -178.9(2) . . . . ?
C2B C7B C6B C5B 0.4(4) . . . . ?
N8A C9A C10A C11A -179.8(2) . . . . ?
C14A C9A C10A C11A 0.4(4) . . . . ?
C7A C6A C5A C4A 0.4(4) . . . . ?
C3A C4A C5A C6A -1.3(4) . . . . ?
C7D C6D C5D C4D 0.2(4) . . . 2_567 ?
N8B C9B C10B C11B -179.6(2) . . . . ?
C14B C9B C10B C11B 0.1(4) . . . . ?
C14B C13B C12B C11B 0.0(4) . . . . ?
C14A C13A C12A C11A -0.2(4) . . . . ?
C9A C10A C11A C12A -0.4(4) . . . . ?
C13A C12A C11A C10A 0.3(4) . . . . ?
C2B C3B C4B C5B 0.3(4) . . . . ?
C9B C10B C11B C12B -0.5(4) . . . . ?
C13B C12B C11B C10B 0.5(4) . . . . ?
C7B C6B C5B C4B -0.7(4) . . . . ?
C3B C4B C5B C6B 0.3(4) . . . . ?

_refine_diff_density_max         0.739
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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_exp_1477
_database_code_depnum_ccdc_archive 'CCDC 2515779'
loop_
_audit_author_name
_audit_author_address
'Kinga Wzgarda - Raj'
;Department of Physical Chemistry, Faculty of Chemistry, University of Lodz
Poland
;
_audit_update_record             
;
2025-12-14 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_audit_creation_date             2025-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C12 H8 N2), 3(C7 H6 O3)'
_chemical_formula_sum            'C69 H50 N8 O9'
_chemical_formula_weight         1135.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.6222(2)
_cell_length_b                   16.8759(4)
_cell_length_c                   20.4571(5)
_cell_angle_alpha                69.730(2)
_cell_angle_beta                 83.520(2)
_cell_angle_gamma                80.248(2)
_cell_volume                     2747.25(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17578
_cell_measurement_temperature    99.96(18)
_cell_measurement_theta_max      74.8130
_cell_measurement_theta_min      2.9650
_cell_oxdiff_angle_alpha         69.731(2)
_cell_oxdiff_angle_beta          83.520(2)
_cell_oxdiff_angle_gamma         80.248(2)
_cell_oxdiff_length_a            8.6222(2)
_cell_oxdiff_length_b            16.8759(4)
_cell_oxdiff_length_c            20.4571(5)
_cell_oxdiff_measurement_reflns_used 17578
_cell_oxdiff_volume              2747.25(11)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -7 7 0.1167
-3 7 9 0.0291
3 -7 -9 0.0291
-5 -5 -1 0.0281
5 5 1 0.0281
-4 -8 -2 0.0306
5 -1 2 0.0865
-5 -6 -7 0.0560
-4 -9 -6 0.0281
3 10 6 0.0328
0 8 12 0.0574
-1 4 -10 0.1158
2 -9 -7 0.0512

_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.056
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9277 -6.5632 7.1193 0.1425 0.6058 0.7828
-2.6869 6.9161 8.6451 0.1912 0.7942 -0.5768
2.6869 -6.9161 -8.6451 -0.1912 -0.7942 0.5768
-5.2460 -5.1684 -1.0231 -0.7138 0.6749 0.1873
5.2460 5.1684 1.0231 0.7138 -0.6749 -0.1873
-4.0904 -8.4756 -1.8146 -0.6628 0.5095 0.5487
5.2693 -1.3128 2.4296 0.6972 -0.5316 0.4810
-4.6406 -6.3316 -7.4246 -0.9609 0.2289 0.1557
-3.6653 -9.1796 -6.2739 -0.8332 0.1973 0.5165
3.2644 9.7766 5.7447 0.7705 -0.1821 -0.6108
0.2223 8.0069 11.7201 0.6815 0.5854 -0.4392
-1.1711 3.8436 -9.7251 -0.5398 -0.4592 -0.7055
2.0556 -8.9028 -6.8155 -0.2033 -0.5843 0.7857

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52296
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.655
_diffrn_reflns_theta_min         2.819
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  28.00   0.50    2.34    --  -47.24  19.00 -60.00   80
  2  ω    -86.00 -13.00   0.50    2.34    --  -47.24 125.00-180.00  146
  3  ω    -62.00  25.00   0.50    2.34    --  -47.24  57.00   0.00  174
  4  ω    -12.00  28.00   0.50    2.34    --  -47.24  19.00 -30.00   80
  5  ω    -12.00  28.00   0.50    2.34    --  -47.24  19.00 -90.00   80
  6  ω    -12.00  28.00   0.50    2.34    --  -47.24  19.00  90.00   80
  7  ω    -12.00  28.00   0.50    2.34    --  -47.24  19.00 120.00   80
  8  ω    -12.00  28.00   0.50    2.34    --  -47.24  19.00-120.00   80
  9  ω    -12.00  28.00   0.50    2.34    --  -47.24  19.00  30.00   80
 10  ω    -12.00  28.00   0.50    2.34    --  -47.24  19.00   0.00   80
 11  ω   -119.00 -92.00   0.50    2.34    --  -47.24 -57.00-120.00   54
 12  ω     34.00  93.00   0.50    2.34    --   47.24-125.00 150.00  118
 13  ω   -163.00 -78.00   0.50    9.37    --  -91.75 -50.00 -91.01  170
 14  ω    -49.00 -20.00   0.50    9.37    --  -91.75  45.00 -30.00   58
 15  ω   -114.00 -19.00   0.50    9.37    --  -91.75  77.00-180.00  190
 16  ω   -163.00 -92.00   0.50    9.37    --  -91.75 -57.00-141.03  142
 17  ω    -75.00 -19.00   0.50    9.37    --  -91.75  61.00  90.00  112
 18  ω   -114.00 -19.00   0.50    9.37    --  -91.75  77.00  90.00  190
 19  ω    -85.00 -22.00   0.50    9.37    --  -91.75 125.00 120.00  126
 20  ω   -163.00 -78.00   0.50    9.37    --  -91.75 -50.00 115.74  170
 21  ω   -163.00-103.00   0.50    9.37    --  -91.75 -95.00-150.00  120
 22  ω     36.00 111.00   0.50    9.37    --  105.58-125.00   0.00  150
 23  ω     33.00  75.00   0.50    9.37    --  105.58 -61.00 -60.00   84
 24  ω     33.00 105.00   0.50    9.37    --  105.58 -95.00 150.00  144
 25  ω     36.00 111.00   0.50    9.37    --  105.58-125.00  30.00  150
 26  ω     33.00 105.00   0.50    9.37    --  105.58 -95.00-150.00  144
 27  ω    104.00 178.00   0.50    9.37    --  105.58  77.00  30.00  148
 28  ω     93.00 178.00   0.50    9.37    --  105.58  47.00 -67.85  170
 29  ω     36.00 111.00   0.50    9.37    --  105.58-125.00-180.00  150
 30  ω     93.00 177.00   0.50    9.37    --  105.58  45.00  30.00  168
 31  ω     35.00 106.00   0.50    9.37    --  105.58 -97.00 177.00  142
 32  ω     33.00 105.00   0.50    9.37    --  105.58 -95.00  60.00  144
 33  ω     33.00 105.00   0.50    9.37    --  105.58 -95.00  30.00  144
 34  ω     35.00 107.00   0.50    9.37    --  105.58-105.00 -82.60  144
 35  ω   -119.00 -34.00   0.50    2.34    --  -47.24 -49.00 167.73  170
 36  ω   -119.00 -34.00   0.50    2.34    --  -47.24 -49.00  39.01  170
 37  ω   -119.00 -33.00   0.50    2.34    --  -47.24 -52.00-124.58  172
 38  ω   -119.00 -33.00   0.50    2.34    --  -47.24 -51.00 109.06  172
 39  ω   -119.00 -35.00   0.50    2.34    --  -47.24 -44.00 -25.61  168
 40  ω   -119.00 -34.00   0.50    2.34    --  -47.24 -50.00 -90.90  170
 41  ω   -119.00 -33.00   0.50    2.34    --  -47.24 -51.00 -46.31  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1139269000
_diffrn_orient_matrix_UB_12      0.0131628000
_diffrn_orient_matrix_UB_13      0.0469905000
_diffrn_orient_matrix_UB_21      -0.1305599000
_diffrn_orient_matrix_UB_22      -0.0097530000
_diffrn_orient_matrix_UB_23      0.0590899000
_diffrn_orient_matrix_UB_31      0.0543604000
_diffrn_orient_matrix_UB_32      -0.0969041000
_diffrn_orient_matrix_UB_33      0.0276969000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8931
_reflns_number_total             10992
_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       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         10992
_refine_ls_number_restraints     785
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1475P)²+0.1889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2118
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C22C(H22C), C23C(H23C), C23B(H23B), C23A(H23A), C22B(H22B), C22A(H22A),
 C26A(H26A), C25C(H25C), C25A(H25A), C26C(H26C), C25B(H25B), C3D(H3D),
 C26B(H26B), C6D(H6D), C13A(H13A), C10D(H10D), C6B(H6B), C3A(H3A), C10A(H10A),
 C10B(H10B), C3B(H3B), C4D(H4D), C5D(H5D), C13D(H13D), C11A(H11A), C12A(H12A),
 C5B(H5B), C6A(H6A), C13B(H13B), C11D(H11D), C12D(H12D), C4B(H4B), C4A(H4A),
 C11B(H11B), C12B(H12B), C5A(H5A), C13C(H13C), C3C(H3C), C12C(H12C), C5C(H5C),
 C6C(H6C), C4C(H4C), C11C(H11C), C10C(H10C)
;
_atom_sites_solution_hydrogens   mixed
_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
O29C O 1.20699(11) 0.71659(5) 0.87766(4) 0.0269(3) Uani 1 1 d . U . . .
O29B O 0.46327(11) 0.61770(5) 0.78803(4) 0.0282(3) Uani 1 1 d . U . . .
O30A O 0.65944(11) 0.63242(6) 0.56721(5) 0.0303(3) Uani 1 1 d . U . . .
O29A O 0.11790(11) 0.94542(6) 0.45606(4) 0.0298(3) Uani 1 1 d . U . . .
O30C O 0.67834(11) 1.03593(6) 0.76358(5) 0.0300(3) Uani 1 1 d . U . . .
O30B O 0.99407(12) 0.30158(6) 0.90447(5) 0.0322(4) Uani 1 1 d . U . . .
O28C O 1.24803(12) 0.75175(6) 0.76191(5) 0.0334(3) Uani 1 1 d . U . . .
O28B O 0.40229(13) 0.57554(7) 0.90280(5) 0.0386(4) Uani 1 1 d . U . . .
O28A O 0.11339(13) 0.92814(7) 0.56931(5) 0.0392(4) Uani 1 1 d . U . . .
N1A N 1.17552(12) 0.28204(6) 0.79054(5) 0.0244(4) Uani 1 1 d . U . . .
N8B N 1.15636(12) 0.39041(6) 0.54514(5) 0.0242(4) Uani 1 1 d . U . . .
N8D N 0.49306(12) 1.05465(6) 0.87674(5) 0.0243(3) Uani 1 1 d . U . . .
N1D N 0.27481(13) 1.08409(7) 0.98296(5) 0.0270(4) Uani 1 1 d . U . . .
N1B N 0.94133(13) 0.42484(7) 0.65043(5) 0.0281(4) Uani 1 1 d . U . . .
N8A N 1.38776(14) 0.24656(7) 0.68498(5) 0.0277(4) Uani 1 1 d . U . . .
C24C C 0.79691(15) 0.97018(8) 0.77923(6) 0.0250(4) Uani 1 1 d . U . . .
C9D C 0.47600(15) 1.12835(8) 0.89015(6) 0.0247(4) Uani 1 1 d . U . . .
C14A C 1.26772(14) 0.33914(7) 0.75025(6) 0.0235(4) Uani 1 1 d . U . . .
C22C C 0.95403(15) 0.85347(8) 0.86023(6) 0.0236(4) Uani 1 1 d . U . . .
H22C H 0.977119 0.819583 0.906845 0.028 Uiso 1 1 calc R U . . .
C7D C 0.40235(14) 0.99568(7) 0.91529(6) 0.0232(4) Uani 1 1 d . U . . .
C7B C 1.06365(14) 0.33317(8) 0.58482(6) 0.0233(4) Uani 1 1 d . U . . .
C9B C 1.14266(15) 0.46502(8) 0.55689(6) 0.0250(4) Uani 1 1 d . U . . .
C23C C 0.83118(15) 0.92000(8) 0.84797(6) 0.0244(4) Uani 1 1 d . U . . .
H23C H 0.770030 0.931740 0.886040 0.029 Uiso 1 1 calc R U . . .
C27C C 1.17301(15) 0.76337(8) 0.81805(6) 0.0248(4) Uani 1 1 d . U . . .
C21A C 0.29844(15) 0.83538(8) 0.52751(6) 0.0251(4) Uani 1 1 d . U . . .
C2A C 1.18761(15) 0.20751(8) 0.77935(6) 0.0246(4) Uani 1 1 d . U . . .
C24B C 0.87279(15) 0.36571(8) 0.88831(6) 0.0258(4) Uani 1 1 d . U . . .
C23B C 0.83952(15) 0.41560(8) 0.81938(6) 0.0249(4) Uani 1 1 d . U . . .
H23B H 0.903191 0.404777 0.781531 0.030 Uiso 1 1 calc R U . . .
C9A C 1.37518(15) 0.32090(8) 0.69680(6) 0.0243(4) Uani 1 1 d . U . . .
C24A C 0.54370(15) 0.69941(8) 0.55189(6) 0.0257(4) Uani 1 1 d . U . . .
C27A C 0.16914(15) 0.90722(8) 0.51436(6) 0.0258(4) Uani 1 1 d . U . . .
C21C C 1.04477(15) 0.83557(8) 0.80454(6) 0.0240(4) Uani 1 1 d . U . . .
C23A C 0.50931(15) 0.75011(8) 0.48329(6) 0.0255(4) Uani 1 1 d . U . . .
H23A H 0.569765 0.738497 0.445027 0.031 Uiso 1 1 calc R U . . .
C7A C 1.29645(16) 0.18967(8) 0.72584(6) 0.0263(4) Uani 1 1 d . U . . .
C27B C 0.48894(15) 0.56821(8) 0.84755(6) 0.0259(4) Uani 1 1 d . U . . .
C14D C 0.36420(16) 1.14312(8) 0.94360(6) 0.0257(4) Uani 1 1 d . U . . .
C2D C 0.29197(15) 1.01086(8) 0.96907(6) 0.0244(4) Uani 1 1 d . U . . .
C21B C 0.61833(15) 0.49646(8) 0.86195(6) 0.0251(4) Uani 1 1 d . U . . .
C22B C 0.71383(15) 0.48051(8) 0.80677(6) 0.0238(4) Uani 1 1 d . U . . .
H22B H 0.692086 0.514674 0.760063 0.029 Uiso 1 1 calc R U . . .
C22A C 0.38697(15) 0.81715(8) 0.47153(6) 0.0249(4) Uani 1 1 d . U . . .
H22A H 0.362904 0.851073 0.425032 0.030 Uiso 1 1 calc R U . . .
C2B C 0.95483(15) 0.35077(8) 0.63809(6) 0.0250(4) Uani 1 1 d . U . . .
C14B C 1.03270(16) 0.48224(8) 0.61012(6) 0.0270(4) Uani 1 1 d . U . . .
C26A C 0.33445(16) 0.78441(8) 0.59604(6) 0.0279(4) Uani 1 1 d . U . . .
H26A H 0.275451 0.796668 0.634349 0.033 Uiso 1 1 calc R U . . .
C25C C 0.88738(16) 0.95321(8) 0.72328(6) 0.0264(4) Uani 1 1 d . U . . .
H25C H 0.864883 0.987595 0.676710 0.032 Uiso 1 1 calc R U . . .
C25A C 0.45483(16) 0.71668(8) 0.60816(6) 0.0271(4) Uani 1 1 d . U . . .
H25A H 0.477253 0.681871 0.654635 0.033 Uiso 1 1 calc R U . . .
C26C C 1.00950(15) 0.88640(8) 0.73578(6) 0.0262(4) Uani 1 1 d . U . . .
H26C H 1.070251 0.874632 0.697637 0.031 Uiso 1 1 calc R U . . .
C25B C 0.77791(16) 0.38112(8) 0.94389(6) 0.0285(4) Uani 1 1 d . U . . .
H25B H 0.800147 0.347207 0.990595 0.034 Uiso 1 1 calc R U . . .
C3D C 0.19703(16) 0.94688(9) 1.00803(7) 0.0299(4) Uani 1 1 d . U . . .
H3D H 0.124755 0.955740 1.044316 0.036 Uiso 1 1 calc R U . . .
C26B C 0.65196(16) 0.44564(8) 0.93077(6) 0.0283(4) Uani 1 1 d . U . . .
H26B H 0.587303 0.455844 0.968621 0.034 Uiso 1 1 calc R U . . .
C6D C 0.41249(16) 0.91743(8) 0.90158(7) 0.0284(4) Uani 1 1 d . U . . .
H6D H 0.484420 0.906627 0.865893 0.034 Uiso 1 1 calc R U . . .
C13A C 1.26175(16) 0.41854(8) 0.76133(7) 0.0292(4) Uani 1 1 d . U . . .
H13A H 1.191401 0.431405 0.796657 0.035 Uiso 1 1 calc R U . . .
C10D C 0.56745(16) 1.19350(8) 0.84990(7) 0.0311(4) Uani 1 1 d . U . . .
H10D H 0.642016 1.184486 0.814375 0.037 Uiso 1 1 calc R U . . .
C6B C 1.07057(17) 0.25411(8) 0.57310(7) 0.0298(4) Uani 1 1 d . U . . .
H6B H 1.141886 0.241627 0.537889 0.036 Uiso 1 1 calc R U . . .
C3A C 1.09348(16) 0.14451(8) 0.82157(7) 0.0314(4) Uani 1 1 d . U . . .
H3A H 1.021313 0.155597 0.857073 0.038 Uiso 1 1 calc R U . . .
C10A C 1.47187(16) 0.38325(9) 0.65589(7) 0.0308(4) Uani 1 1 d . U . . .
H10A H 1.542609 0.372436 0.619862 0.037 Uiso 1 1 calc R U . . .
C10B C 1.23673(16) 0.52823(9) 0.51540(7) 0.0322(4) Uani 1 1 d . U . . .
H10B H 1.309284 0.517697 0.479802 0.039 Uiso 1 1 calc R U . . .
C3B C 0.85845(16) 0.28815(9) 0.67840(7) 0.0316(4) Uani 1 1 d . U . . .
H3B H 0.787500 0.298430 0.714563 0.038 Uiso 1 1 calc R U . . .
C4D C 0.20925(17) 0.87301(9) 0.99357(7) 0.0331(4) Uani 1 1 d . U . . .
H4D H 0.144430 0.831008 1.019447 0.040 Uiso 1 1 calc R U . . .
C5D C 0.31822(17) 0.85835(8) 0.94006(8) 0.0328(4) Uani 1 1 d . U . . .
H5D H 0.325578 0.806323 0.930902 0.039 Uiso 1 1 calc R U . . .
C13D C 0.34711(18) 1.22316(9) 0.95500(7) 0.0333(4) Uani 1 1 d . U . . .
H13D H 0.273499 1.233897 0.990199 0.040 Uiso 1 1 calc R U . . .
C11A C 1.46339(17) 0.45814(9) 0.66816(7) 0.0340(4) Uani 1 1 d . U . . .
H11A H 1.529310 0.498943 0.640960 0.041 Uiso 1 1 calc R U . . .
C12A C 1.35728(17) 0.47597(8) 0.72107(8) 0.0335(4) Uani 1 1 d . U . . .
H12A H 1.352615 0.528803 0.728630 0.040 Uiso 1 1 calc R U . . .
C5B C 0.97468(17) 0.19647(8) 0.61250(8) 0.0341(4) Uani 1 1 d . U . . .
H5B H 0.979829 0.143951 0.604355 0.041 Uiso 1 1 calc R U . . .
C6A C 1.30673(19) 0.10875(9) 0.71657(7) 0.0350(4) Uani 1 1 d . U . . .
H6A H 1.377852 0.095762 0.681511 0.042 Uiso 1 1 calc R U . . .
N8C N 0.86462(18) 0.71535(9) 0.70947(8) 0.0543(5) Uani 1 1 d . U . . .
C13B C 1.02149(19) 0.56264(9) 0.62042(7) 0.0355(4) Uani 1 1 d . U . . .
H13B H 0.949496 0.575026 0.655470 0.043 Uiso 1 1 calc R U . . .
C11D C 0.54740(18) 1.26909(9) 0.86262(8) 0.0362(4) Uani 1 1 d . U . . .
H11D H 0.608713 1.312388 0.835753 0.043 Uiso 1 1 calc R U . . .
C12D C 0.43618(19) 1.28386(9) 0.91547(8) 0.0376(4) Uani 1 1 d . U . . .
H12D H 0.423985 1.336961 0.923244 0.045 Uiso 1 1 calc R U . . .
C4B C 0.86744(18) 0.21353(9) 0.66539(7) 0.0356(4) Uani 1 1 d . U . . .
H4B H 0.801242 0.172583 0.692003 0.043 Uiso 1 1 calc R U . . .
C4A C 1.10762(18) 0.06824(9) 0.81070(8) 0.0373(4) Uani 1 1 d . U . . .
H4A H 1.044763 0.026376 0.838909 0.045 Uiso 1 1 calc R U . . .
N1C N 0.62211(17) 0.79217(9) 0.78300(8) 0.0512(4) Uani 1 1 d . U . . .
C11B C 1.22192(19) 0.60422(9) 0.52714(8) 0.0395(4) Uani 1 1 d . U . . .
H11B H 1.284907 0.646300 0.499472 0.047 Uiso 1 1 calc R U . . .
C12B C 1.1137(2) 0.62135(9) 0.58014(8) 0.0413(5) Uani 1 1 d . U . . .
H12B H 1.105846 0.674540 0.587432 0.050 Uiso 1 1 calc R U . . .
C5A C 1.2149(2) 0.05036(9) 0.75782(8) 0.0395(4) Uani 1 1 d . U . . .
H5A H 1.222578 -0.003233 0.751237 0.047 Uiso 1 1 calc R U . . .
C9C C 0.7642(2) 0.78368(11) 0.67578(10) 0.0513(5) Uani 1 1 d . U . . .
C7C C 0.8469(2) 0.68651(10) 0.77902(10) 0.0517(5) Uani 1 1 d . U . . .
C14C C 0.6416(2) 0.82261(10) 0.71288(10) 0.0513(5) Uani 1 1 d . U . . .
C2C C 0.7241(2) 0.72519(10) 0.81624(10) 0.0511(5) Uani 1 1 d . U . . .
C13C C 0.5423(2) 0.89598(11) 0.67437(11) 0.0606(5) Uani 1 1 d . U . . .
H13C H 0.459722 0.921948 0.698287 0.073 Uiso 1 1 calc R U . . .
C3C C 0.7122(2) 0.69162(12) 0.89026(10) 0.0601(5) Uani 1 1 d . U . . .
H3C H 0.629289 0.715720 0.915326 0.072 Uiso 1 1 calc R U . . .
C12C C 0.5629(3) 0.92991(13) 0.60387(12) 0.0697(6) Uani 1 1 d . U . . .
H12C H 0.496357 0.979890 0.579103 0.084 Uiso 1 1 calc R U . . .
C5C C 0.9405(3) 0.58729(12) 0.88863(12) 0.0676(6) Uani 1 1 d . U . . .
H5C H 1.013510 0.540792 0.913765 0.081 Uiso 1 1 calc R U . . .
C6C C 0.9545(2) 0.61638(12) 0.81806(12) 0.0620(6) Uani 1 1 d . U . . .
H6C H 1.036538 0.589933 0.794269 0.074 Uiso 1 1 calc R U . . .
C4C C 0.8184(3) 0.62510(13) 0.92591(12) 0.0687(6) Uani 1 1 d . U . . .
H4C H 0.810749 0.604121 0.975493 0.082 Uiso 1 1 calc R U . . .
C11C C 0.6847(3) 0.89051(13) 0.56668(12) 0.0696(6) Uani 1 1 d . U . . .
H11C H 0.697797 0.913988 0.517293 0.084 Uiso 1 1 calc R U . . .
C10C C 0.7813(2) 0.81970(13) 0.60199(11) 0.0632(6) Uani 1 1 d . U . . .
H10C H 0.861457 0.793909 0.576944 0.076 Uiso 1 1 calc R U . . .
H30B H 1.041(2) 0.3006(12) 0.8694(11) 0.043(5) Uiso 1 1 d . . . . .
H30C H 0.634(2) 1.0387(12) 0.7980(11) 0.042(5) Uiso 1 1 d . . . . .
H30A H 0.707(2) 0.6292(11) 0.5332(10) 0.037(5) Uiso 1 1 d . . . . .
H28B H 0.337(3) 0.6175(15) 0.8937(11) 0.059(6) Uiso 1 1 d . . . . .
H28C H 1.320(3) 0.7110(14) 0.7696(11) 0.052(5) Uiso 1 1 d . . . . .
H28A H 0.038(3) 0.9652(14) 0.5621(11) 0.060(6) Uiso 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
O29C C27C 1.2375(15) . ?
O29B C27B 1.2339(15) . ?
O30A C24A 1.3472(15) . ?
O30A H30A 0.78(2) . ?
O29A C27A 1.2340(15) . ?
O30C C24C 1.3499(15) . ?
O30C H30C 0.78(2) . ?
O30B C24B 1.3494(15) . ?
O30B H30B 0.79(2) . ?
O28C C27C 1.3120(15) . ?
O28C H28C 0.83(2) . ?
O28B C27B 1.3139(15) . ?
O28B H28B 0.81(2) . ?
O28A C27A 1.3095(15) . ?
O28A H28A 0.81(2) . ?
N1A C14A 1.3421(16) . ?
N1A C2A 1.3396(16) . ?
N8B C7B 1.3428(16) . ?
N8B C9B 1.3453(17) . ?
N8D C9D 1.3450(17) . ?
N8D C7D 1.3434(16) . ?
N1D C14D 1.3413(17) . ?
N1D C2D 1.3422(17) . ?
N1B C2B 1.3426(17) . ?
N1B C14B 1.3407(18) . ?
N8A C9A 1.3425(17) . ?
N8A C7A 1.3385(18) . ?
C24C C23C 1.4021(17) . ?
C24C C25C 1.3966(18) . ?
C9D C14D 1.4341(18) . ?
C9D C10D 1.4242(18) . ?
C14A C9A 1.4341(17) . ?
C14A C13A 1.4262(18) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.3811(17) . ?
C22C C21C 1.3994(17) . ?
C7D C2D 1.4348(17) . ?
C7D C6D 1.4289(18) . ?
C7B C2B 1.4336(17) . ?
C7B C6B 1.4256(18) . ?
C9B C14B 1.4359(19) . ?
C9B C10B 1.4237(19) . ?
C23C H23C 0.9500 . ?
C27C C21C 1.4707(17) . ?
C21A C27A 1.4727(17) . ?
C21A C22A 1.3986(17) . ?
C21A C26A 1.4049(17) . ?
C2A C7A 1.4390(19) . ?
C2A C3A 1.4258(18) . ?
C24B C23B 1.4022(17) . ?
C24B C25B 1.3973(18) . ?
C23B H23B 0.9500 . ?
C23B C22B 1.3806(17) . ?
C9A C10A 1.4255(18) . ?
C24A C23A 1.4020(17) . ?
C24A C25A 1.3981(18) . ?
C21C C26C 1.4068(17) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.3838(18) . ?
C7A C6A 1.4295(18) . ?
C27B C21B 1.4721(17) . ?
C14D C13D 1.4296(18) . ?
C2D C3D 1.4238(18) . ?
C21B C22B 1.3966(17) . ?
C21B C26B 1.4046(17) . ?
C22B H22B 0.9500 . ?
C22A H22A 0.9500 . ?
C2B C3B 1.4235(18) . ?
C14B C13B 1.4295(18) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.3803(18) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.3799(18) . ?
C25A H25A 0.9500 . ?
C26C H26C 0.9500 . ?
C25B H25B 0.9500 . ?
C25B C26B 1.3783(18) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.363(2) . ?
C26B H26B 0.9500 . ?
C6D H6D 0.9500 . ?
C6D C5D 1.3642(19) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.364(2) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.368(2) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.363(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.364(2) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.360(2) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.367(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.363(2) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.421(2) . ?
C5D H5D 0.9500 . ?
C13D H13D 0.9500 . ?
C13D C12D 1.358(2) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.417(2) . ?
C12A H12A 0.9500 . ?
C5B H5B 0.9500 . ?
C5B C4B 1.417(2) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.359(2) . ?
N8C C9C 1.342(2) . ?
N8C C7C 1.334(2) . ?
C13B H13B 0.9500 . ?
C13B C12B 1.359(2) . ?
C11D H11D 0.9500 . ?
C11D C12D 1.422(2) . ?
C12D H12D 0.9500 . ?
C4B H4B 0.9500 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.423(2) . ?
N1C C14C 1.347(2) . ?
N1C C2C 1.334(2) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.424(2) . ?
C12B H12B 0.9500 . ?
C5A H5A 0.9500 . ?
C9C C14C 1.433(3) . ?
C9C C10C 1.419(3) . ?
C7C C2C 1.434(2) . ?
C7C C6C 1.428(3) . ?
C14C C13C 1.416(3) . ?
C2C C3C 1.419(3) . ?
C13C H13C 0.9500 . ?
C13C C12C 1.358(3) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.366(3) . ?
C12C H12C 0.9500 . ?
C12C C11C 1.435(3) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.353(3) . ?
C5C C4C 1.423(3) . ?
C6C H6C 0.9500 . ?
C4C H4C 0.9500 . ?
C11C H11C 0.9500 . ?
C11C C10C 1.358(3) . ?
C10C H10C 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24A O30A H30A 110.4(13) . . ?
C24C O30C H30C 108.8(14) . . ?
C24B O30B H30B 107.8(14) . . ?
C27C O28C H28C 114.7(14) . . ?
C27B O28B H28B 112.7(15) . . ?
C27A O28A H28A 113.8(15) . . ?
C2A N1A C14A 117.86(11) . . ?
C7B N8B C9B 117.59(11) . . ?
C7D N8D C9D 117.65(11) . . ?
C14D N1D C2D 116.95(11) . . ?
C14B N1B C2B 117.08(11) . . ?
C7A N8A C9A 116.99(11) . . ?
O30C C24C C23C 122.91(11) . . ?
O30C C24C C25C 117.03(11) . . ?
C25C C24C C23C 120.06(12) . . ?
N8D C9D C14D 120.85(12) . . ?
N8D C9D C10D 119.80(12) . . ?
C10D C9D C14D 119.33(12) . . ?
N1A C14A C9A 120.94(11) . . ?
N1A C14A C13A 119.89(11) . . ?
C13A C14A C9A 119.16(12) . . ?
C23C C22C H22C 119.7 . . ?
C23C C22C C21C 120.54(11) . . ?
C21C C22C H22C 119.7 . . ?
N8D C7D C2D 120.98(11) . . ?
N8D C7D C6D 119.78(11) . . ?
C6D C7D C2D 119.22(12) . . ?
N8B C7B C2B 121.14(11) . . ?
N8B C7B C6B 119.74(11) . . ?
C6B C7B C2B 119.11(12) . . ?
N8B C9B C14B 120.86(12) . . ?
N8B C9B C10B 119.62(12) . . ?
C10B C9B C14B 119.51(12) . . ?
C24C C23C H23C 120.1 . . ?
C22C C23C C24C 119.86(11) . . ?
C22C C23C H23C 120.1 . . ?
O29C C27C O28C 122.41(12) . . ?
O29C C27C C21C 122.79(11) . . ?
O28C C27C C21C 114.80(10) . . ?
C22A C21A C27A 120.08(11) . . ?
C22A C21A C26A 119.21(12) . . ?
C26A C21A C27A 120.71(11) . . ?
N1A C2A C7A 120.75(12) . . ?
N1A C2A C3A 119.76(12) . . ?
C3A C2A C7A 119.48(12) . . ?
O30B C24B C23B 122.90(11) . . ?
O30B C24B C25B 117.06(11) . . ?
C25B C24B C23B 120.04(12) . . ?
C24B C23B H23B 120.1 . . ?
C22B C23B C24B 119.72(11) . . ?
C22B C23B H23B 120.1 . . ?
N8A C9A C14A 121.67(12) . . ?
N8A C9A C10A 119.50(12) . . ?
C10A C9A C14A 118.82(12) . . ?
O30A C24A C23A 122.96(11) . . ?
O30A C24A C25A 116.97(11) . . ?
C25A C24A C23A 120.06(12) . . ?
O29A C27A O28A 122.40(12) . . ?
O29A C27A C21A 122.81(11) . . ?
O28A C27A C21A 114.79(11) . . ?
C22C C21C C27C 120.18(11) . . ?
C22C C21C C26C 119.13(12) . . ?
C26C C21C C27C 120.69(11) . . ?
C24A C23A H23A 120.1 . . ?
C22A C23A C24A 119.75(12) . . ?
C22A C23A H23A 120.1 . . ?
N8A C7A C2A 121.78(12) . . ?
N8A C7A C6A 119.54(12) . . ?
C6A C7A C2A 118.67(12) . . ?
O29B C27B O28B 122.39(12) . . ?
O29B C27B C21B 122.59(11) . . ?
O28B C27B C21B 115.02(11) . . ?
N1D C14D C9D 121.84(11) . . ?
N1D C14D C13D 119.12(12) . . ?
C13D C14D C9D 119.04(12) . . ?
N1D C2D C7D 121.70(12) . . ?
N1D C2D C3D 119.31(12) . . ?
C3D C2D C7D 118.98(12) . . ?
C22B C21B C27B 119.86(11) . . ?
C22B C21B C26B 119.12(12) . . ?
C26B C21B C27B 120.96(11) . . ?
C23B C22B C21B 120.68(11) . . ?
C23B C22B H22B 119.7 . . ?
C21B C22B H22B 119.7 . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A C21A 120.56(11) . . ?
C23A C22A H22A 119.7 . . ?
N1B C2B C7B 121.59(12) . . ?
N1B C2B C3B 119.49(12) . . ?
C3B C2B C7B 118.92(12) . . ?
N1B C14B C9B 121.74(12) . . ?
N1B C14B C13B 119.38(12) . . ?
C13B C14B C9B 118.88(13) . . ?
C21A C26A H26A 119.7 . . ?
C25A C26A C21A 120.55(12) . . ?
C25A C26A H26A 119.7 . . ?
C24C C25C H25C 120.1 . . ?
C26C C25C C24C 119.87(11) . . ?
C26C C25C H25C 120.1 . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A C24A 119.86(11) . . ?
C26A C25A H25A 120.1 . . ?
C21C C26C H26C 119.7 . . ?
C25C C26C C21C 120.54(11) . . ?
C25C C26C H26C 119.7 . . ?
C24B C25B H25B 120.1 . . ?
C26B C25B C24B 119.82(12) . . ?
C26B C25B H25B 120.1 . . ?
C2D C3D H3D 119.8 . . ?
C4D C3D C2D 120.37(13) . . ?
C4D C3D H3D 119.8 . . ?
C21B C26B H26B 119.7 . . ?
C25B C26B C21B 120.61(12) . . ?
C25B C26B H26B 119.7 . . ?
C7D C6D H6D 120.2 . . ?
C5D C6D C7D 119.57(12) . . ?
C5D C6D H6D 120.2 . . ?
C14A C13A H13A 120.1 . . ?
C12A C13A C14A 119.83(13) . . ?
C12A C13A H13A 120.1 . . ?
C9D C10D H10D 120.2 . . ?
C11D C10D C9D 119.68(14) . . ?
C11D C10D H10D 120.2 . . ?
C7B C6B H6B 120.1 . . ?
C5B C6B C7B 119.88(13) . . ?
C5B C6B H6B 120.1 . . ?
C2A C3A H3A 120.2 . . ?
C4A C3A C2A 119.64(14) . . ?
C4A C3A H3A 120.2 . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A C9A 120.35(13) . . ?
C11A C10A H10A 119.8 . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B C9B 119.53(14) . . ?
C11B C10B H10B 120.2 . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B C2B 120.35(13) . . ?
C4B C3B H3B 119.8 . . ?
C3D C4D H4D 119.8 . . ?
C3D C4D C5D 120.49(13) . . ?
C5D C4D H4D 119.8 . . ?
C6D C5D C4D 121.37(13) . . ?
C6D C5D H5D 119.3 . . ?
C4D C5D H5D 119.3 . . ?
C14D C13D H13D 120.0 . . ?
C12D C13D C14D 119.97(14) . . ?
C12D C13D H13D 120.0 . . ?
C10A C11A H11A 119.6 . . ?
C10A C11A C12A 120.72(13) . . ?
C12A C11A H11A 119.6 . . ?
C13A C12A C11A 121.11(13) . . ?
C13A C12A H12A 119.4 . . ?
C11A C12A H12A 119.4 . . ?
C6B C5B H5B 119.4 . . ?
C6B C5B C4B 121.15(13) . . ?
C4B C5B H5B 119.4 . . ?
C7A C6A H6A 119.9 . . ?
C5A C6A C7A 120.12(14) . . ?
C5A C6A H6A 119.9 . . ?
C7C N8C C9C 116.91(15) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B C14B 120.07(14) . . ?
C12B C13B H13B 120.0 . . ?
C10D C11D H11D 119.5 . . ?
C10D C11D C12D 121.00(13) . . ?
C12D C11D H11D 119.5 . . ?
C13D C12D C11D 120.98(13) . . ?
C13D C12D H12D 119.5 . . ?
C11D C12D H12D 119.5 . . ?
C3B C4B C5B 120.58(13) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C3A C4A H4A 119.5 . . ?
C3A C4A C5A 121.08(13) . . ?
C5A C4A H4A 119.5 . . ?
C2C N1C C14C 116.82(15) . . ?
C10B C11B H11B 119.4 . . ?
C10B C11B C12B 121.12(13) . . ?
C12B C11B H11B 119.4 . . ?
C13B C12B C11B 120.88(13) . . ?
C13B C12B H12B 119.6 . . ?
C11B C12B H12B 119.6 . . ?
C6A C5A C4A 121.01(13) . . ?
C6A C5A H5A 119.5 . . ?
C4A C5A H5A 119.5 . . ?
N8C C9C C14C 121.39(17) . . ?
N8C C9C C10C 119.61(17) . . ?
C10C C9C C14C 118.98(17) . . ?
N8C C7C C2C 121.80(17) . . ?
N8C C7C C6C 119.63(17) . . ?
C6C C7C C2C 118.56(18) . . ?
N1C C14C C9C 121.49(16) . . ?
N1C C14C C13C 119.91(17) . . ?
C13C C14C C9C 118.59(17) . . ?
N1C C2C C7C 121.57(17) . . ?
N1C C2C C3C 119.47(16) . . ?
C3C C2C C7C 118.96(17) . . ?
C14C C13C H13C 119.4 . . ?
C12C C13C C14C 121.2(2) . . ?
C12C C13C H13C 119.4 . . ?
C2C C3C H3C 119.6 . . ?
C4C C3C C2C 120.85(19) . . ?
C4C C3C H3C 119.6 . . ?
C13C C12C H12C 119.9 . . ?
C13C C12C C11C 120.2(2) . . ?
C11C C12C H12C 119.9 . . ?
C6C C5C H5C 119.4 . . ?
C6C C5C C4C 121.18(19) . . ?
C4C C5C H5C 119.4 . . ?
C7C C6C H6C 119.7 . . ?
C5C C6C C7C 120.55(19) . . ?
C5C C6C H6C 119.7 . . ?
C3C C4C C5C 119.9(2) . . ?
C3C C4C H4C 120.1 . . ?
C5C C4C H4C 120.1 . . ?
C12C C11C H11C 120.0 . . ?
C10C C11C C12C 120.1(2) . . ?
C10C C11C H11C 120.0 . . ?
C9C C10C H10C 119.5 . . ?
C11C C10C C9C 120.94(19) . . ?
C11C C10C H10C 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
O29C C27C C21C C22C -0.6(2) . . . . ?
O29C C27C C21C C26C -179.31(12) . . . . ?
O29B C27B C21B C22B -2.5(2) . . . . ?
O29B C27B C21B C26B 174.78(12) . . . . ?
O30A C24A C23A C22A 178.99(11) . . . . ?
O30A C24A C25A C26A -179.98(12) . . . . ?
O30C C24C C23C C22C 179.79(11) . . . . ?
O30C C24C C25C C26C -179.46(11) . . . . ?
O30B C24B C23B C22B -179.67(12) . . . . ?
O30B C24B C25B C26B -179.87(12) . . . . ?
O28C C27C C21C C22C 178.78(11) . . . . ?
O28C C27C C21C C26C 0.08(18) . . . . ?
O28B C27B C21B C22B 177.33(12) . . . . ?
O28B C27B C21B C26B -5.44(19) . . . . ?
N1A C14A C9A N8A 0.02(18) . . . . ?
N1A C14A C9A C10A -179.31(10) . . . . ?
N1A C14A C13A C12A 178.98(11) . . . . ?
N1A C2A C7A N8A -0.76(18) . . . . ?
N1A C2A C7A C6A 179.09(11) . . . . ?
N1A C2A C3A C4A -179.09(11) . . . . ?
N8B C7B C2B N1B -0.05(18) . . . . ?
N8B C7B C2B C3B 179.59(11) . . . . ?
N8B C7B C6B C5B -178.88(11) . . . . ?
N8B C9B C14B N1B 0.77(18) . . . . ?
N8B C9B C14B C13B -179.59(11) . . . . ?
N8B C9B C10B C11B 179.59(11) . . . . ?
N8D C9D C14D N1D 1.21(18) . . . . ?
N8D C9D C14D C13D -178.49(11) . . . . ?
N8D C9D C10D C11D 178.58(11) . . . . ?
N8D C7D C2D N1D 0.05(18) . . . . ?
N8D C7D C2D C3D 179.27(10) . . . . ?
N8D C7D C6D C5D -178.88(11) . . . . ?
N1D C14D C13D C12D -179.75(12) . . . . ?
N1D C2D C3D C4D 178.18(11) . . . . ?
N1B C2B C3B C4B 178.24(11) . . . . ?
N1B C14B C13B C12B 179.77(12) . . . . ?
N8A C9A C10A C11A -178.49(11) . . . . ?
N8A C7A C6A C5A 179.84(12) . . . . ?
C24C C25C C26C C21C -0.6(2) . . . . ?
C9D N8D C7D C2D -0.35(17) . . . . ?
C9D N8D C7D C6D 178.02(10) . . . . ?
C9D C14D C13D C12D -0.04(19) . . . . ?
C9D C10D C11D C12D -0.1(2) . . . . ?
C14A N1A C2A C7A 0.12(17) . . . . ?
C14A N1A C2A C3A 179.14(10) . . . . ?
C14A C9A C10A C11A 0.86(19) . . . . ?
C14A C13A C12A C11A -0.1(2) . . . . ?
C22C C21C C26C C25C 0.2(2) . . . . ?
C7D N8D C9D C14D -0.25(17) . . . . ?
C7D N8D C9D C10D -178.90(10) . . . . ?
C7D C2D C3D C4D -1.06(19) . . . . ?
C7D C6D C5D C4D 0.2(2) . . . . ?
C7B N8B C9B C14B 0.08(17) . . . . ?
C7B N8B C9B C10B -179.02(10) . . . . ?
C7B C2B C3B C4B -1.40(19) . . . . ?
C7B C6B C5B C4B -0.1(2) . . . . ?
C9B N8B C7B C2B -0.42(17) . . . . ?
C9B N8B C7B C6B 178.26(10) . . . . ?
C9B C14B C13B C12B 0.12(19) . . . . ?
C9B C10B C11B C12B -0.1(2) . . . . ?
C23C C24C C25C C26C 0.7(2) . . . . ?
C23C C22C C21C C27C -178.58(11) . . . . ?
C23C C22C C21C C26C 0.15(19) . . . . ?
C27C C21C C26C C25C 178.90(12) . . . . ?
C21A C26A C25A C24A 1.1(2) . . . . ?
C2A N1A C14A C9A 0.23(17) . . . . ?
C2A N1A C14A C13A -178.50(10) . . . . ?
C2A C7A C6A C5A -0.02(19) . . . . ?
C2A C3A C4A C5A 0.0(2) . . . . ?
C24B C23B C22B C21B -0.7(2) . . . . ?
C24B C25B C26B C21B -0.3(2) . . . . ?
C23B C24B C25B C26B -0.2(2) . . . . ?
C9A N8A C7A C2A 0.99(18) . . . . ?
C9A N8A C7A C6A -178.87(11) . . . . ?
C9A C14A C13A C12A 0.22(19) . . . . ?
C9A C10A C11A C12A -0.8(2) . . . . ?
C24A C23A C22A C21A 0.7(2) . . . . ?
C27A C21A C22A C23A 179.61(11) . . . . ?
C27A C21A C26A C25A 179.44(12) . . . . ?
C21C C22C C23C C24C -0.06(19) . . . . ?
C23A C24A C25A C26A -0.8(2) . . . . ?
C7A N8A C9A C14A -0.63(18) . . . . ?
C7A N8A C9A C10A 178.70(11) . . . . ?
C7A C2A C3A C4A -0.05(19) . . . . ?
C7A C6A C5A C4A 0.0(2) . . . . ?
C27B C21B C22B C23B 177.45(11) . . . . ?
C27B C21B C26B C25B -176.93(12) . . . . ?
C14D N1D C2D C7D 0.86(17) . . . . ?
C14D N1D C2D C3D -178.36(11) . . . . ?
C14D C9D C10D C11D -0.09(18) . . . . ?
C14D C13D C12D C11D -0.2(2) . . . . ?
C2D N1D C14D C9D -1.47(18) . . . . ?
C2D N1D C14D C13D 178.24(11) . . . . ?
C2D C7D C6D C5D -0.48(18) . . . . ?
C2D C3D C4D C5D 0.8(2) . . . . ?
C22B C21B C26B C25B 0.3(2) . . . . ?
C22A C21A C27A O29A 11.2(2) . . . . ?
C22A C21A C27A O28A -168.17(12) . . . . ?
C22A C21A C26A C25A -0.5(2) . . . . ?
C2B N1B C14B C9B -1.20(18) . . . . ?
C2B N1B C14B C13B 179.16(11) . . . . ?
C2B C7B C6B C5B -0.18(18) . . . . ?
C2B C3B C4B C5B 1.2(2) . . . . ?
C14B N1B C2B C7B 0.86(18) . . . . ?
C14B N1B C2B C3B -178.77(11) . . . . ?
C14B C9B C10B C11B 0.48(19) . . . . ?
C14B C13B C12B C11B 0.2(2) . . . . ?
C26A C21A C27A O29A -168.75(13) . . . . ?
C26A C21A C27A O28A 11.86(18) . . . . ?
C26A C21A C22A C23A -0.4(2) . . . . ?
C25C C24C C23C C22C -0.36(19) . . . . ?
C25A C24A C23A C22A -0.1(2) . . . . ?
C25B C24B C23B C22B 0.7(2) . . . . ?
C3D C4D C5D C6D -0.4(2) . . . . ?
C26B C21B C22B C23B 0.2(2) . . . . ?
C6D C7D C2D N1D -178.33(10) . . . . ?
C6D C7D C2D C3D 0.89(17) . . . . ?
C13A C14A C9A N8A 178.76(10) . . . . ?
C13A C14A C9A C10A -0.57(17) . . . . ?
C10D C9D C14D N1D 179.87(11) . . . . ?
C10D C9D C14D C13D 0.17(18) . . . . ?
C10D C11D C12D C13D 0.3(2) . . . . ?
C6B C7B C2B N1B -178.73(11) . . . . ?
C6B C7B C2B C3B 0.90(17) . . . . ?
C6B C5B C4B C3B -0.4(2) . . . . ?
C3A C2A C7A N8A -179.79(11) . . . . ?
C3A C2A C7A C6A 0.07(18) . . . . ?
C3A C4A C5A C6A 0.1(2) . . . . ?
C10A C11A C12A C13A 0.4(2) . . . . ?
C10B C9B C14B N1B 179.87(11) . . . . ?
C10B C9B C14B C13B -0.49(18) . . . . ?
C10B C11B C12B C13B -0.3(2) . . . . ?
N8C C9C C14C N1C -0.1(2) . . . . ?
N8C C9C C14C C13C 178.28(15) . . . . ?
N8C C9C C10C C11C -177.81(16) . . . . ?
N8C C7C C2C N1C -0.3(2) . . . . ?
N8C C7C C2C C3C -179.72(15) . . . . ?
N8C C7C C6C C5C 178.65(16) . . . . ?
N1C C14C C13C C12C 177.59(17) . . . . ?
N1C C2C C3C C4C -177.54(16) . . . . ?
C9C N8C C7C C2C 1.5(2) . . . . ?
C9C N8C C7C C6C -177.19(14) . . . . ?
C9C C14C C13C C12C -0.8(3) . . . . ?
C7C N8C C9C C14C -1.3(2) . . . . ?
C7C N8C C9C C10C 177.23(15) . . . . ?
C7C C2C C3C C4C 1.9(3) . . . . ?
C14C N1C C2C C7C -1.1(2) . . . . ?
C14C N1C C2C C3C 178.34(15) . . . . ?
C14C C9C C10C C11C 0.7(3) . . . . ?
C14C C13C C12C C11C 1.4(3) . . . . ?
C2C N1C C14C C9C 1.3(2) . . . . ?
C2C N1C C14C C13C -177.10(14) . . . . ?
C2C C7C C6C C5C -0.1(2) . . . . ?
C2C C3C C4C C5C -1.6(3) . . . . ?
C13C C12C C11C C10C -0.9(3) . . . . ?
C12C C11C C10C C9C -0.2(3) . . . . ?
C6C C7C C2C N1C 178.36(15) . . . . ?
C6C C7C C2C C3C -1.0(2) . . . . ?
C6C C5C C4C C3C 0.4(3) . . . . ?
C4C C5C C6C C7C 0.4(3) . . . . ?
C10C C9C C14C N1C -178.60(15) . . . . ?
C10C C9C C14C C13C -0.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.171
_oxdiff_exptl_absorpt_empirical_full_min 0.884
