# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_R_tBu_carb_3
_database_code_depnum_ccdc_archive 'CCDC 2327427'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2025-04-09 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H31 N4'
_chemical_formula_sum            'C33 H31 N4'
_chemical_formula_weight         483.62

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   22.1999(3)
_cell_length_b                   10.49200(10)
_cell_length_c                   21.9787(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.6130(10)
_cell_angle_gamma                90
_cell_volume                     5061.57(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    16935
_cell_measurement_theta_min      4.0250
_cell_measurement_theta_max      78.5280

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.581
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.888
_oxdiff_exptl_absorpt_empirical_full_max 1.204
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33089
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.028
_diffrn_reflns_theta_max         78.737
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5125
_reflns_number_gt                4376
_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       
'CrysAlisPro system (CCD 43.100a 64-bit (release 06-12-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2019/5 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+3.9813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_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         5125
_refine_ls_number_parameters     396
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.061
_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
N5 N 0.33673(4) 0.69251(9) 0.45439(4) 0.0174(2) Uani 1 1 d . . . . .
N4 N 0.33944(4) 0.74853(9) 0.51080(4) 0.0159(2) Uani 1 1 d . . . . .
N7 N 0.27121(4) 0.86230(9) 0.41057(4) 0.0181(2) Uani 1 1 d . . . . .
N11 N 0.35182(4) 0.86321(9) 0.62764(4) 0.0171(2) Uani 1 1 d . . . . .
C61 C 0.30026(5) 0.69307(11) 0.34655(5) 0.0179(2) Uani 1 1 d . . . . .
C62 C 0.33028(6) 0.57833(12) 0.33923(6) 0.0225(3) Uani 1 1 d . . . . .
H62 H 0.352353 0.537037 0.374095 0.027 Uiso 1 1 calc R U . . .
C63 C 0.32800(6) 0.52434(13) 0.28126(6) 0.0261(3) Uani 1 1 d . . . . .
H63 H 0.348679 0.446449 0.276695 0.031 Uiso 1 1 calc R U . . .
C64 C 0.29572(6) 0.58339(13) 0.22989(6) 0.0249(3) Uani 1 1 d . . . . .
H64 H 0.294581 0.546620 0.190232 0.030 Uiso 1 1 calc R U . . .
C65 C 0.26524(6) 0.69625(13) 0.23698(6) 0.0252(3) Uani 1 1 d . . . . .
H65 H 0.242690 0.736484 0.202066 0.030 Uiso 1 1 calc R U . . .
C66 C 0.26738(6) 0.75107(12) 0.29477(6) 0.0214(3) Uani 1 1 d . . . . .
H66 H 0.246327 0.828596 0.299107 0.026 Uiso 1 1 calc R U . . .
C6 C 0.30248(5) 0.75406(11) 0.40809(5) 0.0166(2) Uani 1 1 d . . . . .
C7AA C 0.31126(5) 0.86491(11) 0.51979(5) 0.0161(2) Uani 1 1 d . . . . .
C7A C 0.27630(5) 0.91980(11) 0.46743(5) 0.0166(2) Uani 1 1 d . . . . .
C3A C 0.37034(5) 0.68247(11) 0.56140(5) 0.0157(2) Uani 1 1 d . . . . .
C10A C 0.31628(5) 0.92503(11) 0.57813(5) 0.0164(2) Uani 1 1 d . . . . .
C3AA C 0.37426(5) 0.74300(11) 0.61813(5) 0.0162(2) Uani 1 1 d . . . . .
C3 C 0.39717(5) 0.56309(11) 0.55959(5) 0.0171(2) Uani 1 1 d . . . . .
H3 H 0.395397 0.519873 0.521384 0.020 Uiso 1 1 calc R U . . .
C2 C 0.42703(5) 0.50528(11) 0.61389(5) 0.0171(2) Uani 1 1 d . . . . .
C1 C 0.43030(5) 0.56909(11) 0.67008(5) 0.0173(2) Uani 1 1 d . . . . .
H1 H 0.450393 0.530668 0.706726 0.021 Uiso 1 1 calc R U . . .
C15B C 0.40380(5) 0.69011(11) 0.67221(5) 0.0170(2) Uani 1 1 d . . . . .
C8 C 0.24616(5) 1.03529(11) 0.47429(6) 0.0194(3) Uani 1 1 d . . . . .
H8 H 0.222820 1.074515 0.439547 0.023 Uiso 1 1 calc R U . . .
C10 C 0.28508(5) 1.03802(11) 0.58325(6) 0.0190(2) Uani 1 1 d . . . . .
H10 H 0.287314 1.078887 0.622097 0.023 Uiso 1 1 calc R U . . .
C9 C 0.25035(5) 1.09188(11) 0.53133(6) 0.0202(3) Uani 1 1 d . . . . .
H9 H 0.229139 1.169299 0.535462 0.024 Uiso 1 1 calc R U . . .
C11A C 0.36783(5) 0.89137(11) 0.69069(5) 0.0173(2) Uani 1 1 d . . . . .
C15A C 0.39971(5) 0.78537(11) 0.71939(5) 0.0168(2) Uani 1 1 d . . . . .
C12 C 0.35849(6) 0.99905(12) 0.72494(6) 0.0217(3) Uani 1 1 d . . . . .
H12 H 0.338435 1.071966 0.705920 0.026 Uiso 1 1 calc R U . . .
C13 C 0.37933(6) 0.99697(12) 0.78773(6) 0.0223(3) Uani 1 1 d . . . . .
H13 H 0.372625 1.069925 0.811427 0.027 Uiso 1 1 calc R U . . .
C14 C 0.40978(5) 0.89237(12) 0.81783(5) 0.0186(2) Uani 1 1 d . . . . .
C15 C 0.42059(5) 0.78673(11) 0.78248(5) 0.0176(2) Uani 1 1 d . . . . .
H15 H 0.442229 0.715519 0.801424 0.021 Uiso 1 1 calc R U . . .
C2T C 0.45446(6) 0.37181(11) 0.60929(5) 0.0203(3) Uani 1 1 d D U . . .
C24T C 0.42765(6) 0.88969(12) 0.88797(6) 0.0241(3) Uani 1 1 d D . . . .
C21 C 0.40272(7) 0.27711(13) 0.58936(7) 0.0313(4) Uani 0.944(2) 1 d D U P A 1
H21A H 0.419801 0.191901 0.585419 0.047 Uiso 0.944(2) 1 calc R U P A 1
H21B H 0.380080 0.303574 0.549641 0.047 Uiso 0.944(2) 1 calc R U P A 1
H21C H 0.375177 0.275276 0.620281 0.047 Uiso 0.944(2) 1 calc R U P A 1
C22 C 0.49888(7) 0.37334(15) 0.56176(7) 0.0316(4) Uani 0.944(2) 1 d . U P A 1
H22A H 0.517356 0.288874 0.559898 0.047 Uiso 0.944(2) 1 calc R U P A 1
H22B H 0.530878 0.436638 0.573933 0.047 Uiso 0.944(2) 1 calc R U P A 1
H22C H 0.476656 0.395487 0.521193 0.047 Uiso 0.944(2) 1 calc R U P A 1
C23 C 0.48946(7) 0.32599(14) 0.67053(6) 0.0292(4) Uani 0.944(2) 1 d D U P A 1
H23A H 0.506566 0.241364 0.665115 0.044 Uiso 0.944(2) 1 calc R U P A 1
H23B H 0.461743 0.321356 0.701227 0.044 Uiso 0.944(2) 1 calc R U P A 1
H23C H 0.522518 0.385866 0.684544 0.044 Uiso 0.944(2) 1 calc R U P A 1
C24 C 0.4246(12) 0.289(2) 0.6562(11) 0.033(5) Uani 0.056(2) 1 d D U P A 2
H24A H 0.436329 0.199231 0.652538 0.050 Uiso 0.056(2) 1 calc R U P A 2
H24B H 0.380119 0.296153 0.647177 0.050 Uiso 0.056(2) 1 calc R U P A 2
H24C H 0.438595 0.318560 0.698176 0.050 Uiso 0.056(2) 1 calc R U P A 2
C25 C 0.4352(16) 0.309(2) 0.5479(9) 0.045(7) Uani 0.056(2) 1 d D U P A 2
H25A H 0.450527 0.221167 0.549297 0.067 Uiso 0.056(2) 1 calc R U P A 2
H25B H 0.451898 0.356420 0.515872 0.067 Uiso 0.056(2) 1 calc R U P A 2
H25C H 0.390625 0.308052 0.538606 0.067 Uiso 0.056(2) 1 calc R U P A 2
C26 C 0.5207(8) 0.386(3) 0.6371(12) 0.034(5) Uani 0.056(2) 1 d D U P A 2
H26A H 0.541283 0.303463 0.636256 0.051 Uiso 0.056(2) 1 calc R U P A 2
H26B H 0.523414 0.415320 0.679727 0.051 Uiso 0.056(2) 1 calc R U P A 2
H26C H 0.540369 0.448257 0.613242 0.051 Uiso 0.056(2) 1 calc R U P A 2
C241 C 0.48955(9) 0.8316(2) 0.90678(8) 0.0398(5) Uani 0.861(2) 1 d D . P B 1
H24D H 0.500587 0.837032 0.951579 0.060 Uiso 0.861(2) 1 calc R U P B 1
H24E H 0.519681 0.877912 0.886959 0.060 Uiso 0.861(2) 1 calc R U P B 1
H24F H 0.488743 0.742021 0.894068 0.060 Uiso 0.861(2) 1 calc R U P B 1
C242 C 0.42819(8) 1.02213(16) 0.91696(7) 0.0314(4) Uani 0.861(2) 1 d D . P B 1
H24G H 0.439861 1.015061 0.961633 0.047 Uiso 0.861(2) 1 calc R U P B 1
H24H H 0.387481 1.059959 0.907820 0.047 Uiso 0.861(2) 1 calc R U P B 1
H24I H 0.457589 1.076321 0.900026 0.047 Uiso 0.861(2) 1 calc R U P B 1
C243 C 0.37784(10) 0.8107(2) 0.91366(8) 0.0482(6) Uani 0.861(2) 1 d D . P B 1
H24J H 0.386700 0.808466 0.958685 0.072 Uiso 0.861(2) 1 calc R U P B 1
H24K H 0.377496 0.723566 0.897505 0.072 Uiso 0.861(2) 1 calc R U P B 1
H24L H 0.337929 0.850142 0.900972 0.072 Uiso 0.861(2) 1 calc R U P B 1
C244 C 0.4591(4) 0.7614(8) 0.9122(3) 0.0160(19) Uani 0.139(2) 1 d D . P B 2
H24M H 0.474311 0.769214 0.956225 0.024 Uiso 0.139(2) 1 calc R U P B 2
H24N H 0.493108 0.743267 0.889816 0.024 Uiso 0.139(2) 1 calc R U P B 2
H24O H 0.429356 0.691845 0.905583 0.024 Uiso 0.139(2) 1 calc R U P B 2
C245 C 0.3953(5) 0.9514(10) 0.9253(4) 0.0314(4) Uani 0.139(2) 1 d D . P B 2
H24U H 0.419494 0.959475 0.966239 0.047 Uiso 0.139(2) 1 calc R U P B 2
H24V H 0.357926 0.903642 0.928452 0.047 Uiso 0.139(2) 1 calc R U P B 2
H24W H 0.384624 1.036499 0.908648 0.047 Uiso 0.139(2) 1 calc R U P B 2
C246 C 0.4970(6) 0.9671(13) 0.8934(5) 0.057(4) Uani 0.139(2) 1 d D . P B 2
H24R H 0.520320 0.952953 0.934334 0.086 Uiso 0.139(2) 1 calc R U P B 2
H24S H 0.490184 1.058709 0.886796 0.086 Uiso 0.139(2) 1 calc R U P B 2
H24T H 0.519926 0.933649 0.862048 0.086 Uiso 0.139(2) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N5 C6 1.3413(15) . ?
N5 N4 1.3652(13) . ?
N4 C7AA 1.3995(15) . ?
N4 C3A 1.3996(15) . ?
N7 C6 1.3363(15) . ?
N7 C7A 1.3772(15) . ?
N11 C3AA 1.3834(15) . ?
N11 C10A 1.4035(15) . ?
N11 C11A 1.4095(15) . ?
C61 C66 1.3962(16) . ?
C61 C62 1.3969(17) . ?
C61 C6 1.4904(16) . ?
C62 C63 1.3883(17) . ?
C62 H62 0.9500 . ?
C63 C64 1.3892(18) . ?
C63 H63 0.9500 . ?
C64 C65 1.3843(19) . ?
C64 H64 0.9500 . ?
C65 C66 1.3887(17) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C7AA C7A 1.4108(16) . ?
C7AA C10A 1.4185(16) . ?
C7A C8 1.4032(17) . ?
C3A C3 1.3901(16) . ?
C3A C3AA 1.3905(16) . ?
C10A C10 1.3860(16) . ?
C3AA C15B 1.3846(16) . ?
C3 C2 1.4122(16) . ?
C3 H3 0.9500 . ?
C2 C1 1.3972(16) . ?
C2 C2T 1.5364(16) . ?
C1 C15B 1.4031(16) . ?
C1 H1 0.9500 . ?
C15B C15A 1.4529(16) . ?
C8 C9 1.3777(17) . ?
C8 H8 0.9500 . ?
C10 C9 1.3973(17) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C11A C12 1.3902(17) . ?
C11A C15A 1.4148(16) . ?
C15A C15 1.3947(16) . ?
C12 C13 1.3885(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.4019(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.3949(16) . ?
C14 C24T 1.5334(16) . ?
C15 H15 0.9500 . ?
C2T C25 1.505(16) . ?
C2T C26 1.513(16) . ?
C2T C23 1.5275(17) . ?
C2T C21 1.5323(19) . ?
C2T C22 1.5403(18) . ?
C2T C24 1.572(16) . ?
C24T C245 1.337(9) . ?
C24T C241 1.504(2) . ?
C24T C242 1.5280(19) . ?
C24T C243 1.554(2) . ?
C24T C244 1.571(8) . ?
C24T C246 1.730(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C241 H24D 0.9800 . ?
C241 H24E 0.9800 . ?
C241 H24F 0.9800 . ?
C242 H24G 0.9800 . ?
C242 H24H 0.9800 . ?
C242 H24I 0.9800 . ?
C243 H24J 0.9800 . ?
C243 H24K 0.9800 . ?
C243 H24L 0.9800 . ?
C244 H24M 0.9800 . ?
C244 H24N 0.9800 . ?
C244 H24O 0.9800 . ?
C245 H24U 0.9800 . ?
C245 H24V 0.9800 . ?
C245 H24W 0.9800 . ?
C246 H24R 0.9800 . ?
C246 H24S 0.9800 . ?
C246 H24T 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N5 N4 115.13(10) . . ?
N5 N4 C7AA 122.95(9) . . ?
N5 N4 C3A 117.26(9) . . ?
C7AA N4 C3A 119.76(10) . . ?
C6 N7 C7A 115.90(10) . . ?
C3AA N11 C10A 118.53(10) . . ?
C3AA N11 C11A 107.22(9) . . ?
C10A N11 C11A 134.03(10) . . ?
C66 C61 C62 118.81(11) . . ?
C66 C61 C6 119.66(11) . . ?
C62 C61 C6 121.53(11) . . ?
C63 C62 C61 120.32(12) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 120.49(12) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C65 C64 C63 119.43(12) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 120.46(12) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 120.48(12) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
N7 C6 N5 128.11(11) . . ?
N7 C6 C61 117.07(10) . . ?
N5 C6 C61 114.82(10) . . ?
N4 C7AA C7A 116.37(10) . . ?
N4 C7AA C10A 122.63(10) . . ?
C7A C7AA C10A 121.00(11) . . ?
N7 C7A C8 120.01(11) . . ?
N7 C7A C7AA 121.44(11) . . ?
C8 C7A C7AA 118.54(11) . . ?
C3 C3A C3AA 117.88(10) . . ?
C3 C3A N4 125.78(10) . . ?
C3AA C3A N4 116.34(10) . . ?
C10 C10A N11 124.20(11) . . ?
C10 C10A C7AA 118.76(11) . . ?
N11 C10A C7AA 117.02(10) . . ?
N11 C3AA C15B 111.76(10) . . ?
N11 C3AA C3A 125.19(11) . . ?
C15B C3AA C3A 123.01(11) . . ?
C3A C3 C2 120.79(11) . . ?
C3A C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C1 C2 C3 119.79(11) . . ?
C1 C2 C2T 121.75(10) . . ?
C3 C2 C2T 118.45(10) . . ?
C2 C1 C15B 119.77(11) . . ?
C2 C1 H1 120.1 . . ?
C15B C1 H1 120.1 . . ?
C3AA C15B C1 118.76(11) . . ?
C3AA C15B C15A 105.35(10) . . ?
C1 C15B C15A 135.86(11) . . ?
C9 C8 C7A 120.11(11) . . ?
C9 C8 H8 119.9 . . ?
C7A C8 H8 119.9 . . ?
C10A C10 C9 120.06(11) . . ?
C10A C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C9 C10 121.51(11) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C12 C11A N11 131.80(11) . . ?
C12 C11A C15A 120.18(11) . . ?
N11 C11A C15A 108.01(10) . . ?
C15 C15A C11A 120.31(11) . . ?
C15 C15A C15B 132.04(11) . . ?
C11A C15A C15B 107.65(10) . . ?
C13 C12 C11A 118.09(11) . . ?
C13 C12 H12 121.0 . . ?
C11A C12 H12 121.0 . . ?
C12 C13 C14 123.14(11) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C15 C14 C13 118.05(11) . . ?
C15 C14 C24T 120.35(11) . . ?
C13 C14 C24T 121.51(11) . . ?
C15A C15 C14 120.18(11) . . ?
C15A C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C25 C2T C26 122.2(17) . . ?
C23 C2T C21 107.96(11) . . ?
C25 C2T C2 113.4(10) . . ?
C26 C2T C2 104.8(10) . . ?
C23 C2T C2 112.53(10) . . ?
C21 C2T C2 108.80(10) . . ?
C23 C2T C22 107.95(11) . . ?
C21 C2T C22 109.97(11) . . ?
C2 C2T C22 109.60(10) . . ?
C25 C2T C24 104.7(17) . . ?
C26 C2T C24 105.7(15) . . ?
C2 C2T C24 104.6(9) . . ?
C241 C24T C242 107.70(13) . . ?
C245 C24T C14 121.8(4) . . ?
C241 C24T C14 111.84(11) . . ?
C242 C24T C14 112.78(11) . . ?
C241 C24T C243 110.77(15) . . ?
C242 C24T C243 107.18(13) . . ?
C14 C24T C243 106.49(11) . . ?
C245 C24T C244 117.3(5) . . ?
C14 C24T C244 113.0(3) . . ?
C245 C24T C246 106.6(7) . . ?
C14 C24T C246 98.9(4) . . ?
C244 C24T C246 91.9(6) . . ?
C2T C21 H21A 109.5 . . ?
C2T C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2T C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2T C22 H22A 109.5 . . ?
C2T C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C2T C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2T C23 H23A 109.5 . . ?
C2T C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C2T C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2T C24 H24A 109.5 . . ?
C2T C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C2T C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2T C25 H25A 109.5 . . ?
C2T C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C2T C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2T C26 H26A 109.5 . . ?
C2T C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C2T C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24T C241 H24D 109.5 . . ?
C24T C241 H24E 109.5 . . ?
H24D C241 H24E 109.5 . . ?
C24T C241 H24F 109.5 . . ?
H24D C241 H24F 109.5 . . ?
H24E C241 H24F 109.5 . . ?
C24T C242 H24G 109.5 . . ?
C24T C242 H24H 109.5 . . ?
H24G C242 H24H 109.5 . . ?
C24T C242 H24I 109.5 . . ?
H24G C242 H24I 109.5 . . ?
H24H C242 H24I 109.5 . . ?
C24T C243 H24J 109.5 . . ?
C24T C243 H24K 109.5 . . ?
H24J C243 H24K 109.5 . . ?
C24T C243 H24L 109.5 . . ?
H24J C243 H24L 109.5 . . ?
H24K C243 H24L 109.5 . . ?
C24T C244 H24M 109.5 . . ?
C24T C244 H24N 109.5 . . ?
H24M C244 H24N 109.5 . . ?
C24T C244 H24O 109.5 . . ?
H24M C244 H24O 109.5 . . ?
H24N C244 H24O 109.5 . . ?
C24T C245 H24U 109.5 . . ?
C24T C245 H24V 109.5 . . ?
H24U C245 H24V 109.5 . . ?
C24T C245 H24W 109.5 . . ?
H24U C245 H24W 109.5 . . ?
H24V C245 H24W 109.5 . . ?
C24T C246 H24R 109.5 . . ?
C24T C246 H24S 109.5 . . ?
H24R C246 H24S 109.5 . . ?
C24T C246 H24T 109.5 . . ?
H24R C246 H24T 109.5 . . ?
H24S C246 H24T 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N5 N4 C7AA -3.07(15) . . . . ?
C6 N5 N4 C3A 174.73(9) . . . . ?
C66 C61 C62 C63 0.90(18) . . . . ?
C6 C61 C62 C63 -179.28(11) . . . . ?
C61 C62 C63 C64 -0.2(2) . . . . ?
C62 C63 C64 C65 -0.6(2) . . . . ?
C63 C64 C65 C66 0.75(19) . . . . ?
C64 C65 C66 C61 -0.07(19) . . . . ?
C62 C61 C66 C65 -0.76(18) . . . . ?
C6 C61 C66 C65 179.42(11) . . . . ?
C7A N7 C6 N5 2.16(17) . . . . ?
C7A N7 C6 C61 -177.10(10) . . . . ?
N4 N5 C6 N7 0.12(17) . . . . ?
N4 N5 C6 C61 179.40(9) . . . . ?
C66 C61 C6 N7 1.22(16) . . . . ?
C62 C61 C6 N7 -178.59(11) . . . . ?
C66 C61 C6 N5 -178.13(10) . . . . ?
C62 C61 C6 N5 2.05(16) . . . . ?
N5 N4 C7AA C7A 3.45(15) . . . . ?
C3A N4 C7AA C7A -174.29(10) . . . . ?
N5 N4 C7AA C10A -177.43(10) . . . . ?
C3A N4 C7AA C10A 4.83(16) . . . . ?
C6 N7 C7A C8 178.64(10) . . . . ?
C6 N7 C7A C7AA -1.61(16) . . . . ?
N4 C7AA C7A N7 -0.97(16) . . . . ?
C10A C7AA C7A N7 179.90(10) . . . . ?
N4 C7AA C7A C8 178.78(10) . . . . ?
C10A C7AA C7A C8 -0.35(16) . . . . ?
N5 N4 C3A C3 -1.85(17) . . . . ?
C7AA N4 C3A C3 176.01(11) . . . . ?
N5 N4 C3A C3AA 178.01(10) . . . . ?
C7AA N4 C3A C3AA -4.12(15) . . . . ?
C3AA N11 C10A C10 171.80(11) . . . . ?
C11A N11 C10A C10 -2.1(2) . . . . ?
C3AA N11 C10A C7AA -6.52(15) . . . . ?
C11A N11 C10A C7AA 179.59(11) . . . . ?
N4 C7AA C10A C10 -177.75(10) . . . . ?
C7A C7AA C10A C10 1.33(17) . . . . ?
N4 C7AA C10A N11 0.67(16) . . . . ?
C7A C7AA C10A N11 179.75(10) . . . . ?
C10A N11 C3AA C15B -174.78(10) . . . . ?
C11A N11 C3AA C15B 0.62(13) . . . . ?
C10A N11 C3AA C3A 7.56(17) . . . . ?
C11A N11 C3AA C3A -177.04(11) . . . . ?
C3 C3A C3AA N11 177.83(10) . . . . ?
N4 C3A C3AA N11 -2.04(17) . . . . ?
C3 C3A C3AA C15B 0.42(17) . . . . ?
N4 C3A C3AA C15B -179.45(10) . . . . ?
C3AA C3A C3 C2 0.41(17) . . . . ?
N4 C3A C3 C2 -179.73(11) . . . . ?
C3A C3 C2 C1 -0.67(17) . . . . ?
C3A C3 C2 C2T 178.51(10) . . . . ?
C3 C2 C1 C15B 0.10(17) . . . . ?
C2T C2 C1 C15B -179.05(10) . . . . ?
N11 C3AA C15B C1 -178.70(10) . . . . ?
C3A C3AA C15B C1 -0.98(17) . . . . ?
N11 C3AA C15B C15A -0.25(13) . . . . ?
C3A C3AA C15B C15A 177.47(11) . . . . ?
C2 C1 C15B C3AA 0.70(17) . . . . ?
C2 C1 C15B C15A -177.16(12) . . . . ?
N7 C7A C8 C9 178.90(11) . . . . ?
C7AA C7A C8 C9 -0.85(17) . . . . ?
N11 C10A C10 C9 -179.41(11) . . . . ?
C7AA C10A C10 C9 -1.11(17) . . . . ?
C7A C8 C9 C10 1.09(18) . . . . ?
C10A C10 C9 C8 -0.08(18) . . . . ?
C3AA N11 C11A C12 178.07(13) . . . . ?
C10A N11 C11A C12 -7.6(2) . . . . ?
C3AA N11 C11A C15A -0.74(12) . . . . ?
C10A N11 C11A C15A 173.63(12) . . . . ?
C12 C11A C15A C15 1.69(17) . . . . ?
N11 C11A C15A C15 -179.34(10) . . . . ?
C12 C11A C15A C15B -178.38(11) . . . . ?
N11 C11A C15A C15B 0.60(13) . . . . ?
C3AA C15B C15A C15 179.70(12) . . . . ?
C1 C15B C15A C15 -2.2(2) . . . . ?
C3AA C15B C15A C11A -0.22(13) . . . . ?
C1 C15B C15A C11A 177.83(13) . . . . ?
N11 C11A C12 C13 179.06(12) . . . . ?
C15A C11A C12 C13 -2.26(18) . . . . ?
C11A C12 C13 C14 0.75(19) . . . . ?
C12 C13 C14 C15 1.36(19) . . . . ?
C12 C13 C14 C24T -175.16(12) . . . . ?
C11A C15A C15 C14 0.47(17) . . . . ?
C15B C15A C15 C14 -179.44(12) . . . . ?
C13 C14 C15 C15A -1.94(17) . . . . ?
C24T C14 C15 C15A 174.62(11) . . . . ?
C1 C2 C2T C25 168.1(16) . . . . ?
C3 C2 C2T C25 -11.0(16) . . . . ?
C1 C2 C2T C26 -56.3(11) . . . . ?
C3 C2 C2T C26 124.6(11) . . . . ?
C1 C2 C2T C23 -5.30(17) . . . . ?
C3 C2 C2T C23 175.54(11) . . . . ?
C1 C2 C2T C21 114.30(13) . . . . ?
C3 C2 C2T C21 -64.86(14) . . . . ?
C1 C2 C2T C22 -125.43(13) . . . . ?
C3 C2 C2T C22 55.41(14) . . . . ?
C1 C2 C2T C24 54.7(11) . . . . ?
C3 C2 C2T C24 -124.5(11) . . . . ?
C15 C14 C24T C245 -146.9(6) . . . . ?
C13 C14 C24T C245 29.6(6) . . . . ?
C15 C14 C24T C241 43.26(18) . . . . ?
C13 C14 C24T C241 -140.30(15) . . . . ?
C15 C14 C24T C242 164.85(12) . . . . ?
C13 C14 C24T C242 -18.72(18) . . . . ?
C15 C14 C24T C243 -77.87(16) . . . . ?
C13 C14 C24T C243 98.56(16) . . . . ?
C15 C14 C24T C244 1.3(4) . . . . ?
C13 C14 C24T C244 177.8(4) . . . . ?
C15 C14 C24T C246 97.3(6) . . . . ?
C13 C14 C24T C246 -86.3(5) . . . . ?

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_Pat_305_manual
_database_code_depnum_ccdc_archive 'CCDC 2327428'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2025-04-09 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H14 N4 O'
_chemical_formula_sum            'C25 H14 N4 O'
_chemical_formula_weight         386.40

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

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

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

_cell_length_a                   7.4588(4)
_cell_length_b                   23.5240(12)
_cell_length_c                   19.4019(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.652(4)
_cell_angle_gamma                90
_cell_volume                     3400.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    99.9(7)
_cell_measurement_theta_max      75.8130
_cell_measurement_theta_min      4.3450

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.765
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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.
;
_diffrn_ambient_temperature      99.9(7)
_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, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34713
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.758
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_full        67.080
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             5961
_reflns_number_gt                4006
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0924P)²+0.9506P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_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         5961
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1752
_refine_ls_wR_factor_gt          0.1539
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
C1_2 C -0.0642(4) 0.55456(12) 0.81330(15) 0.0380(7) Uani 1 1 d . . . . .
C2_2 C -0.0979(4) 0.49946(13) 0.77972(15) 0.0396(7) Uani 1 1 d . . . . .
H2_2 H -0.172041 0.498638 0.738576 0.048 Uiso 1 1 calc R U . . .
C3_2 C -0.0288(4) 0.44945(12) 0.80427(14) 0.0380(7) Uani 1 1 d . . . . .
H3_2 H -0.052453 0.415139 0.779668 0.046 Uiso 1 1 calc R U . . .
C3A_2 C 0.0784(4) 0.44856(12) 0.86660(14) 0.0349(6) Uani 1 1 d . . . . .
N4_2 N 0.1588(3) 0.40162(10) 0.89489(11) 0.0344(5) Uani 1 1 d . . . . .
N5_2 N 0.1500(3) 0.35278(10) 0.85770(12) 0.0381(6) Uani 1 1 d . . . . .
C6_2 C 0.2313(4) 0.30737(12) 0.88755(15) 0.0373(7) Uani 1 1 d . . . . .
N7_2 N 0.3089(3) 0.30353(10) 0.94975(12) 0.0400(6) Uani 1 1 d . . . . .
C7A_2 C 0.3198(4) 0.35329(12) 0.98687(14) 0.0357(7) Uani 1 1 d . . . . .
C7AA_2 C 0.2493(4) 0.40503(12) 0.95914(14) 0.0354(7) Uani 1 1 d . . . . .
C8_2 C 0.4020(4) 0.35424(13) 1.05308(15) 0.0397(7) Uani 1 1 d . . . . .
H8_2 H 0.445450 0.319958 1.073624 0.048 Uiso 1 1 calc R U . . .
C9_2 C 0.4200(4) 0.40444(13) 1.08841(15) 0.0393(7) Uani 1 1 d . . . . .
H9_2 H 0.477324 0.404315 1.133159 0.047 Uiso 1 1 calc R U . . .
C10_2 C 0.3567(4) 0.45572(12) 1.06078(14) 0.0371(7) Uani 1 1 d . . . . .
H10_2 H 0.373043 0.489943 1.086286 0.044 Uiso 1 1 calc R U . . .
C10A_2 C 0.2704(4) 0.45675(12) 0.99634(14) 0.0349(6) Uani 1 1 d . . . . .
N11_2 N 0.1971(3) 0.50584(10) 0.96410(12) 0.0342(5) Uani 1 1 d . . . . .
C11A_2 C 0.1931(4) 0.56407(12) 0.98272(14) 0.0362(7) Uani 1 1 d . . . . .
C12_2 C 0.2607(4) 0.59215(12) 1.04135(15) 0.0388(7) Uani 1 1 d . . . . .
H12_2 H 0.321143 0.572357 1.078249 0.047 Uiso 1 1 calc R U . . .
C13_2 C 0.2354(4) 0.65096(13) 1.04330(16) 0.0434(7) Uani 1 1 d . . . . .
H13_2 H 0.277720 0.671514 1.082934 0.052 Uiso 1 1 calc R U . . .
C14_2 C 0.1500(4) 0.68026(14) 0.98894(16) 0.0438(7) Uani 1 1 d . . . . .
H14_2 H 0.136988 0.720347 0.991865 0.053 Uiso 1 1 calc R U . . .
C15_2 C 0.0842(4) 0.65235(13) 0.93124(16) 0.0421(7) Uani 1 1 d . . . . .
H15_2 H 0.026827 0.672790 0.894197 0.051 Uiso 1 1 calc R U . . .
C15A_2 C 0.1029(4) 0.59316(12) 0.92767(14) 0.0363(7) Uani 1 1 d . . . . .
C15B_2 C 0.0434(4) 0.55200(12) 0.87616(14) 0.0359(6) Uani 1 1 d . . . . .
C15C_2 C 0.1067(4) 0.50058(12) 0.90117(14) 0.0347(6) Uani 1 1 d . . . . .
O13_2 O -0.1305(3) 0.59918(9) 0.78858(10) 0.0454(5) Uani 1 1 d . . . . .
C61_2 C 0.2307(4) 0.25627(12) 0.84234(15) 0.0371(7) Uani 1 1 d . . . . .
C62_2 C 0.1168(4) 0.25167(12) 0.78465(16) 0.0433(7) Uani 1 1 d . . . . .
H62_2 H 0.031144 0.280721 0.774462 0.052 Uiso 1 1 calc R U . . .
C63_2 C 0.1261(4) 0.20483(14) 0.74122(16) 0.0476(8) Uani 1 1 d . . . . .
H63_2 H 0.044889 0.201441 0.702252 0.057 Uiso 1 1 calc R U . . .
C64_2 C 0.2532(4) 0.16339(13) 0.75479(17) 0.0488(8) Uani 1 1 d . . . . .
H64_2 H 0.261830 0.131974 0.724342 0.059 Uiso 1 1 calc R U . . .
C65_2 C 0.3673(4) 0.16722(13) 0.81189(16) 0.0474(8) Uani 1 1 d . . . . .
H65_2 H 0.454249 0.138354 0.820994 0.057 Uiso 1 1 calc R U . . .
C66_2 C 0.3566(4) 0.21313(13) 0.85670(16) 0.0432(7) Uani 1 1 d . . . . .
H66_2 H 0.434195 0.215232 0.896842 0.052 Uiso 1 1 calc R U . . .
C1_1 C 0.4515(4) 0.45521(13) 0.76109(16) 0.0425(7) Uani 1 1 d . . . . .
C2_1 C 0.3692(4) 0.50844(13) 0.73484(16) 0.0447(8) Uani 1 1 d . . . . .
H2_1 H 0.345066 0.537196 0.767528 0.054 Uiso 1 1 calc R U . . .
C3_1 C 0.3259(4) 0.51927(13) 0.66841(16) 0.0422(7) Uani 1 1 d . . . . .
H3_1 H 0.270644 0.554311 0.655499 0.051 Uiso 1 1 calc R U . . .
C3A_1 C 0.3632(4) 0.47776(12) 0.61671(15) 0.0367(7) Uani 1 1 d . . . . .
N4_1 N 0.3132(3) 0.48196(10) 0.54996(12) 0.0358(6) Uani 1 1 d . . . . .
N5_1 N 0.2245(3) 0.52986(10) 0.52787(12) 0.0383(6) Uani 1 1 d . . . . .
C6_1 C 0.1772(4) 0.53221(12) 0.46085(15) 0.0351(6) Uani 1 1 d . . . . .
C61_1 C 0.0823(4) 0.58571(12) 0.43882(15) 0.0366(7) Uani 1 1 d . . . . .
C62_1 C 0.0629(4) 0.63064(13) 0.48450(16) 0.0429(7) Uani 1 1 d . . . . .
H62_1 H 0.109261 0.627717 0.530801 0.051 Uiso 1 1 calc R U . . .
C63_1 C -0.0254(4) 0.68016(13) 0.46177(16) 0.0438(7) Uani 1 1 d . . . . .
H63_1 H -0.038197 0.710931 0.492874 0.053 Uiso 1 1 calc R U . . .
C64_1 C -0.0935(4) 0.68482(13) 0.39528(16) 0.0421(7) Uani 1 1 d . . . . .
H64_1 H -0.153188 0.718658 0.380465 0.051 Uiso 1 1 calc R U . . .
C65_1 C -0.0753(4) 0.63992(13) 0.34937(16) 0.0421(7) Uani 1 1 d . . . . .
H65_1 H -0.122804 0.642844 0.303226 0.050 Uiso 1 1 calc R U . . .
C66_1 C 0.0130(4) 0.59089(13) 0.37163(15) 0.0403(7) Uani 1 1 d . . . . .
H66_1 H 0.026067 0.560324 0.340254 0.048 Uiso 1 1 calc R U . . .
N7_1 N 0.2036(3) 0.49353(10) 0.41226(12) 0.0396(6) Uani 1 1 d . . . . .
C7A_1 C 0.2919(4) 0.44484(12) 0.43492(15) 0.0377(7) Uani 1 1 d . . . . .
C7AA_1 C 0.3498(4) 0.43738(12) 0.50381(14) 0.0353(6) Uani 1 1 d . . . . .
C8_1 C 0.3269(4) 0.40157(13) 0.38767(16) 0.0440(7) Uani 1 1 d . . . . .
H8_1 H 0.286278 0.404962 0.340719 0.053 Uiso 1 1 calc R U . . .
C9_1 C 0.4204(4) 0.35432(13) 0.40993(15) 0.0423(7) Uani 1 1 d . . . . .
H9_1 H 0.446033 0.325698 0.377270 0.051 Uiso 1 1 calc R U . . .
C10_1 C 0.4789(4) 0.34663(13) 0.47800(16) 0.0428(7) Uani 1 1 d . . . . .
H10_1 H 0.543937 0.313340 0.491203 0.051 Uiso 1 1 calc R U . . .
C10A_1 C 0.4426(4) 0.38758(12) 0.52705(15) 0.0375(7) Uani 1 1 d . . . . .
N11_1 N 0.4906(3) 0.38351(10) 0.59679(12) 0.0376(6) Uani 1 1 d . . . . .
C11A_1 C 0.5608(4) 0.33910(13) 0.63935(15) 0.0392(7) Uani 1 1 d . . . . .
C12_1 C 0.6209(4) 0.28435(13) 0.62367(18) 0.0462(8) Uani 1 1 d . . . . .
H12_1 H 0.625996 0.271797 0.577265 0.055 Uiso 1 1 calc R U . . .
C13_1 C 0.6723(4) 0.24943(14) 0.67807(18) 0.0497(8) Uani 1 1 d . . . . .
H13_1 H 0.711818 0.211965 0.668588 0.060 Uiso 1 1 calc R U . . .
C14_1 C 0.6682(4) 0.26709(14) 0.74628(18) 0.0510(8) Uani 1 1 d . . . . .
H14_1 H 0.703178 0.241616 0.782450 0.061 Uiso 1 1 calc R U . . .
C15_1 C 0.6134(4) 0.32173(14) 0.76182(17) 0.0485(8) Uani 1 1 d . . . . .
H15_1 H 0.612477 0.334256 0.808350 0.058 Uiso 1 1 calc R U . . .
C15A_1 C 0.5602(4) 0.35761(13) 0.70839(16) 0.0413(7) Uani 1 1 d . . . . .
C15B_1 C 0.4916(4) 0.41503(12) 0.70761(15) 0.0391(7) Uani 1 1 d . . . . .
C15C_1 C 0.4481(4) 0.42788(13) 0.64007(15) 0.0381(7) Uani 1 1 d . . . . .
O13_1 O 0.4810(3) 0.44672(9) 0.82394(11) 0.0474(6) 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
C1_2 O13_2 1.247(3) . ?
C1_2 C15B_2 1.430(4) . ?
C1_2 C2_2 1.467(4) . ?
C2_2 C3_2 1.362(4) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C3A_2 1.419(4) . ?
C3_2 H3_2 0.9500 . ?
C3A_2 N4_2 1.360(3) . ?
C3A_2 C15C_2 1.407(4) . ?
N4_2 N5_2 1.357(3) . ?
N4_2 C7AA_2 1.392(3) . ?
N5_2 C6_2 1.346(4) . ?
C6_2 N7_2 1.317(4) . ?
C6_2 C61_2 1.488(4) . ?
N7_2 C7A_2 1.375(4) . ?
C7A_2 C8_2 1.398(4) . ?
C7A_2 C7AA_2 1.422(4) . ?
C7AA_2 C10A_2 1.420(4) . ?
C8_2 C9_2 1.369(4) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.393(4) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C10A_2 1.380(4) . ?
C10_2 H10_2 0.9500 . ?
C10A_2 N11_2 1.412(3) . ?
N11_2 C15C_2 1.373(3) . ?
N11_2 C11A_2 1.417(4) . ?
C11A_2 C12_2 1.390(4) . ?
C11A_2 C15A_2 1.413(4) . ?
C12_2 C13_2 1.397(4) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.390(4) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.369(4) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C15A_2 1.401(4) . ?
C15_2 H15_2 0.9500 . ?
C15A_2 C15B_2 1.447(4) . ?
C15B_2 C15C_2 1.378(4) . ?
C61_2 C62_2 1.378(4) . ?
C61_2 C66_2 1.402(4) . ?
C62_2 C63_2 1.391(4) . ?
C62_2 H62_2 0.9500 . ?
C63_2 C64_2 1.377(4) . ?
C63_2 H63_2 0.9500 . ?
C64_2 C65_2 1.368(4) . ?
C64_2 H64_2 0.9500 . ?
C65_2 C66_2 1.391(4) . ?
C65_2 H65_2 0.9500 . ?
C66_2 H66_2 0.9500 . ?
C1_1 O13_1 1.245(3) . ?
C1_1 C15B_1 1.445(4) . ?
C1_1 C2_1 1.475(4) . ?
C2_1 C3_1 1.339(4) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C3A_1 1.436(4) . ?
C3_1 H3_1 0.9500 . ?
C3A_1 N4_1 1.335(3) . ?
C3A_1 C15C_1 1.399(4) . ?
N4_1 N5_1 1.366(3) . ?
N4_1 C7AA_1 1.414(4) . ?
N5_1 C6_1 1.333(4) . ?
C6_1 N7_1 1.332(4) . ?
C6_1 C61_1 1.496(4) . ?
C61_1 C66_1 1.385(4) . ?
C61_1 C62_1 1.391(4) . ?
C62_1 C63_1 1.400(4) . ?
C62_1 H62_1 0.9500 . ?
C63_1 C64_1 1.369(4) . ?
C63_1 H63_1 0.9500 . ?
C64_1 C65_1 1.392(4) . ?
C64_1 H64_1 0.9500 . ?
C65_1 C66_1 1.387(4) . ?
C65_1 H65_1 0.9500 . ?
C66_1 H66_1 0.9500 . ?
N7_1 C7A_1 1.383(4) . ?
C7A_1 C7AA_1 1.397(4) . ?
C7A_1 C8_1 1.402(4) . ?
C7AA_1 C10A_1 1.424(4) . ?
C8_1 C9_1 1.371(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.384(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C10A_1 1.390(4) . ?
C10_1 H10_1 0.9500 . ?
C10A_1 N11_1 1.387(4) . ?
N11_1 C15C_1 1.385(4) . ?
N11_1 C11A_1 1.417(4) . ?
C11A_1 C12_1 1.402(4) . ?
C11A_1 C15A_1 1.409(4) . ?
C12_1 C13_1 1.378(4) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.389(5) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.386(5) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C15A_1 1.381(4) . ?
C15_1 H15_1 0.9500 . ?
C15A_1 C15B_1 1.444(4) . ?
C15B_1 C15C_1 1.369(4) . ?

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
O13_2 C1_2 C15B_2 124.1(3) . . ?
O13_2 C1_2 C2_2 121.1(3) . . ?
C15B_2 C1_2 C2_2 114.8(2) . . ?
C3_2 C2_2 C1_2 123.6(3) . . ?
C3_2 C2_2 H2_2 118.2 . . ?
C1_2 C2_2 H2_2 118.2 . . ?
C2_2 C3_2 C3A_2 120.0(3) . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C3A_2 C3_2 H3_2 120.0 . . ?
N4_2 C3A_2 C15C_2 117.4(2) . . ?
N4_2 C3A_2 C3_2 125.2(3) . . ?
C15C_2 C3A_2 C3_2 117.4(2) . . ?
N5_2 N4_2 C3A_2 117.6(2) . . ?
N5_2 N4_2 C7AA_2 122.3(2) . . ?
C3A_2 N4_2 C7AA_2 120.1(2) . . ?
C6_2 N5_2 N4_2 115.7(2) . . ?
N7_2 C6_2 N5_2 128.2(3) . . ?
N7_2 C6_2 C61_2 118.3(3) . . ?
N5_2 C6_2 C61_2 113.5(2) . . ?
C6_2 N7_2 C7A_2 115.8(2) . . ?
N7_2 C7A_2 C8_2 120.5(3) . . ?
N7_2 C7A_2 C7AA_2 121.2(2) . . ?
C8_2 C7A_2 C7AA_2 118.2(3) . . ?
N4_2 C7AA_2 C10A_2 122.8(2) . . ?
N4_2 C7AA_2 C7A_2 116.4(2) . . ?
C10A_2 C7AA_2 C7A_2 120.7(2) . . ?
C9_2 C8_2 C7A_2 120.2(3) . . ?
C9_2 C8_2 H8_2 119.9 . . ?
C7A_2 C8_2 H8_2 119.9 . . ?
C8_2 C9_2 C10_2 122.0(3) . . ?
C8_2 C9_2 H9_2 119.0 . . ?
C10_2 C9_2 H9_2 119.0 . . ?
C10A_2 C10_2 C9_2 120.0(3) . . ?
C10A_2 C10_2 H10_2 120.0 . . ?
C9_2 C10_2 H10_2 120.0 . . ?
C10_2 C10A_2 N11_2 124.8(3) . . ?
C10_2 C10A_2 C7AA_2 118.8(3) . . ?
N11_2 C10A_2 C7AA_2 116.4(2) . . ?
C15C_2 N11_2 C10A_2 119.0(2) . . ?
C15C_2 N11_2 C11A_2 107.4(2) . . ?
C10A_2 N11_2 C11A_2 133.6(2) . . ?
C12_2 C11A_2 C15A_2 122.0(3) . . ?
C12_2 C11A_2 N11_2 131.1(3) . . ?
C15A_2 C11A_2 N11_2 106.9(2) . . ?
C11A_2 C12_2 C13_2 116.6(3) . . ?
C11A_2 C12_2 H12_2 121.7 . . ?
C13_2 C12_2 H12_2 121.7 . . ?
C14_2 C13_2 C12_2 121.9(3) . . ?
C14_2 C13_2 H13_2 119.0 . . ?
C12_2 C13_2 H13_2 119.0 . . ?
C15_2 C14_2 C13_2 121.1(3) . . ?
C15_2 C14_2 H14_2 119.4 . . ?
C13_2 C14_2 H14_2 119.4 . . ?
C14_2 C15_2 C15A_2 119.0(3) . . ?
C14_2 C15_2 H15_2 120.5 . . ?
C15A_2 C15_2 H15_2 120.5 . . ?
C15_2 C15A_2 C11A_2 119.3(3) . . ?
C15_2 C15A_2 C15B_2 132.2(3) . . ?
C11A_2 C15A_2 C15B_2 108.6(3) . . ?
C15C_2 C15B_2 C1_2 120.5(3) . . ?
C15C_2 C15B_2 C15A_2 104.8(2) . . ?
C1_2 C15B_2 C15A_2 134.7(3) . . ?
N11_2 C15C_2 C15B_2 112.3(2) . . ?
N11_2 C15C_2 C3A_2 124.0(3) . . ?
C15B_2 C15C_2 C3A_2 123.6(3) . . ?
C62_2 C61_2 C66_2 119.1(3) . . ?
C62_2 C61_2 C6_2 121.8(3) . . ?
C66_2 C61_2 C6_2 119.0(3) . . ?
C61_2 C62_2 C63_2 120.5(3) . . ?
C61_2 C62_2 H62_2 119.7 . . ?
C63_2 C62_2 H62_2 119.7 . . ?
C64_2 C63_2 C62_2 119.9(3) . . ?
C64_2 C63_2 H63_2 120.1 . . ?
C62_2 C63_2 H63_2 120.1 . . ?
C65_2 C64_2 C63_2 120.3(3) . . ?
C65_2 C64_2 H64_2 119.8 . . ?
C63_2 C64_2 H64_2 119.8 . . ?
C64_2 C65_2 C66_2 120.4(3) . . ?
C64_2 C65_2 H65_2 119.8 . . ?
C66_2 C65_2 H65_2 119.8 . . ?
C65_2 C66_2 C61_2 119.7(3) . . ?
C65_2 C66_2 H66_2 120.2 . . ?
C61_2 C66_2 H66_2 120.2 . . ?
O13_1 C1_1 C15B_1 124.4(3) . . ?
O13_1 C1_1 C2_1 121.8(3) . . ?
C15B_1 C1_1 C2_1 113.8(3) . . ?
C3_1 C2_1 C1_1 124.9(3) . . ?
C3_1 C2_1 H2_1 117.6 . . ?
C1_1 C2_1 H2_1 117.6 . . ?
C2_1 C3_1 C3A_1 119.8(3) . . ?
C2_1 C3_1 H3_1 120.1 . . ?
C3A_1 C3_1 H3_1 120.1 . . ?
N4_1 C3A_1 C15C_1 118.6(3) . . ?
N4_1 C3A_1 C3_1 125.0(3) . . ?
C15C_1 C3A_1 C3_1 116.3(3) . . ?
C3A_1 N4_1 N5_1 118.4(2) . . ?
C3A_1 N4_1 C7AA_1 120.4(2) . . ?
N5_1 N4_1 C7AA_1 121.2(2) . . ?
C6_1 N5_1 N4_1 116.3(2) . . ?
N7_1 C6_1 N5_1 128.4(3) . . ?
N7_1 C6_1 C61_1 117.1(2) . . ?
N5_1 C6_1 C61_1 114.5(2) . . ?
C66_1 C61_1 C62_1 119.2(3) . . ?
C66_1 C61_1 C6_1 119.6(3) . . ?
C62_1 C61_1 C6_1 121.2(3) . . ?
C61_1 C62_1 C63_1 119.5(3) . . ?
C61_1 C62_1 H62_1 120.2 . . ?
C63_1 C62_1 H62_1 120.2 . . ?
C64_1 C63_1 C62_1 120.8(3) . . ?
C64_1 C63_1 H63_1 119.6 . . ?
C62_1 C63_1 H63_1 119.6 . . ?
C63_1 C64_1 C65_1 119.9(3) . . ?
C63_1 C64_1 H64_1 120.0 . . ?
C65_1 C64_1 H64_1 120.0 . . ?
C66_1 C65_1 C64_1 119.4(3) . . ?
C66_1 C65_1 H65_1 120.3 . . ?
C64_1 C65_1 H65_1 120.3 . . ?
C61_1 C66_1 C65_1 121.1(3) . . ?
C61_1 C66_1 H66_1 119.4 . . ?
C65_1 C66_1 H66_1 119.4 . . ?
C6_1 N7_1 C7A_1 115.1(2) . . ?
N7_1 C7A_1 C7AA_1 122.0(3) . . ?
N7_1 C7A_1 C8_1 119.6(3) . . ?
C7AA_1 C7A_1 C8_1 118.4(3) . . ?
C7A_1 C7AA_1 N4_1 116.9(3) . . ?
C7A_1 C7AA_1 C10A_1 122.1(3) . . ?
N4_1 C7AA_1 C10A_1 121.0(2) . . ?
C9_1 C8_1 C7A_1 119.3(3) . . ?
C9_1 C8_1 H8_1 120.3 . . ?
C7A_1 C8_1 H8_1 120.3 . . ?
C8_1 C9_1 C10_1 122.7(3) . . ?
C8_1 C9_1 H9_1 118.7 . . ?
C10_1 C9_1 H9_1 118.7 . . ?
C9_1 C10_1 C10A_1 120.0(3) . . ?
C9_1 C10_1 H10_1 120.0 . . ?
C10A_1 C10_1 H10_1 120.0 . . ?
N11_1 C10A_1 C10_1 124.8(3) . . ?
N11_1 C10A_1 C7AA_1 117.7(3) . . ?
C10_1 C10A_1 C7AA_1 117.4(3) . . ?
C15C_1 N11_1 C10A_1 118.9(2) . . ?
C15C_1 N11_1 C11A_1 106.9(2) . . ?
C10A_1 N11_1 C11A_1 133.7(3) . . ?
C12_1 C11A_1 C15A_1 120.4(3) . . ?
C12_1 C11A_1 N11_1 131.6(3) . . ?
C15A_1 C11A_1 N11_1 108.0(3) . . ?
C13_1 C12_1 C11A_1 117.5(3) . . ?
C13_1 C12_1 H12_1 121.2 . . ?
C11A_1 C12_1 H12_1 121.2 . . ?
C12_1 C13_1 C14_1 122.3(3) . . ?
C12_1 C13_1 H13_1 118.9 . . ?
C14_1 C13_1 H13_1 118.9 . . ?
C15_1 C14_1 C13_1 120.3(3) . . ?
C15_1 C14_1 H14_1 119.9 . . ?
C13_1 C14_1 H14_1 119.9 . . ?
C15A_1 C15_1 C14_1 118.8(3) . . ?
C15A_1 C15_1 H15_1 120.6 . . ?
C14_1 C15_1 H15_1 120.6 . . ?
C15_1 C15A_1 C11A_1 120.8(3) . . ?
C15_1 C15A_1 C15B_1 132.0(3) . . ?
C11A_1 C15A_1 C15B_1 107.2(3) . . ?
C15C_1 C15B_1 C15A_1 106.5(3) . . ?
C15C_1 C15B_1 C1_1 119.7(3) . . ?
C15A_1 C15B_1 C1_1 133.6(3) . . ?
C15B_1 C15C_1 N11_1 111.3(3) . . ?
C15B_1 C15C_1 C3A_1 125.4(3) . . ?
N11_1 C15C_1 C3A_1 123.3(3) . . ?

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
O13_2 C1_2 C2_2 C3_2 179.9(3) . . . . ?
C15B_2 C1_2 C2_2 C3_2 -2.1(4) . . . . ?
C1_2 C2_2 C3_2 C3A_2 1.8(5) . . . . ?
C2_2 C3_2 C3A_2 N4_2 -177.9(3) . . . . ?
C2_2 C3_2 C3A_2 C15C_2 0.8(4) . . . . ?
C15C_2 C3A_2 N4_2 N5_2 -172.2(2) . . . . ?
C3_2 C3A_2 N4_2 N5_2 6.4(4) . . . . ?
C15C_2 C3A_2 N4_2 C7AA_2 6.4(4) . . . . ?
C3_2 C3A_2 N4_2 C7AA_2 -174.9(3) . . . . ?
C3A_2 N4_2 N5_2 C6_2 180.0(2) . . . . ?
C7AA_2 N4_2 N5_2 C6_2 1.4(4) . . . . ?
N4_2 N5_2 C6_2 N7_2 4.4(4) . . . . ?
N4_2 N5_2 C6_2 C61_2 -175.2(2) . . . . ?
N5_2 C6_2 N7_2 C7A_2 -5.3(4) . . . . ?
C61_2 C6_2 N7_2 C7A_2 174.3(3) . . . . ?
C6_2 N7_2 C7A_2 C8_2 -179.1(3) . . . . ?
C6_2 N7_2 C7A_2 C7AA_2 0.6(4) . . . . ?
N5_2 N4_2 C7AA_2 C10A_2 175.4(3) . . . . ?
C3A_2 N4_2 C7AA_2 C10A_2 -3.2(4) . . . . ?
N5_2 N4_2 C7AA_2 C7A_2 -5.2(4) . . . . ?
C3A_2 N4_2 C7AA_2 C7A_2 176.2(2) . . . . ?
N7_2 C7A_2 C7AA_2 N4_2 4.2(4) . . . . ?
C8_2 C7A_2 C7AA_2 N4_2 -176.1(2) . . . . ?
N7_2 C7A_2 C7AA_2 C10A_2 -176.4(3) . . . . ?
C8_2 C7A_2 C7AA_2 C10A_2 3.3(4) . . . . ?
N7_2 C7A_2 C8_2 C9_2 176.9(3) . . . . ?
C7AA_2 C7A_2 C8_2 C9_2 -2.8(4) . . . . ?
C7A_2 C8_2 C9_2 C10_2 0.7(5) . . . . ?
C8_2 C9_2 C10_2 C10A_2 1.0(5) . . . . ?
C9_2 C10_2 C10A_2 N11_2 178.3(3) . . . . ?
C9_2 C10_2 C10A_2 C7AA_2 -0.5(4) . . . . ?
N4_2 C7AA_2 C10A_2 C10_2 177.7(3) . . . . ?
C7A_2 C7AA_2 C10A_2 C10_2 -1.6(4) . . . . ?
N4_2 C7AA_2 C10A_2 N11_2 -1.2(4) . . . . ?
C7A_2 C7AA_2 C10A_2 N11_2 179.4(3) . . . . ?
C10_2 C10A_2 N11_2 C15C_2 -176.8(3) . . . . ?
C7AA_2 C10A_2 N11_2 C15C_2 2.0(4) . . . . ?
C10_2 C10A_2 N11_2 C11A_2 2.8(5) . . . . ?
C7AA_2 C10A_2 N11_2 C11A_2 -178.3(3) . . . . ?
C15C_2 N11_2 C11A_2 C12_2 178.5(3) . . . . ?
C10A_2 N11_2 C11A_2 C12_2 -1.1(5) . . . . ?
C15C_2 N11_2 C11A_2 C15A_2 -1.9(3) . . . . ?
C10A_2 N11_2 C11A_2 C15A_2 178.4(3) . . . . ?
C15A_2 C11A_2 C12_2 C13_2 -0.1(4) . . . . ?
N11_2 C11A_2 C12_2 C13_2 179.3(3) . . . . ?
C11A_2 C12_2 C13_2 C14_2 -1.2(4) . . . . ?
C12_2 C13_2 C14_2 C15_2 1.0(5) . . . . ?
C13_2 C14_2 C15_2 C15A_2 0.5(5) . . . . ?
C14_2 C15_2 C15A_2 C11A_2 -1.7(4) . . . . ?
C14_2 C15_2 C15A_2 C15B_2 177.4(3) . . . . ?
C12_2 C11A_2 C15A_2 C15_2 1.6(4) . . . . ?
N11_2 C11A_2 C15A_2 C15_2 -178.0(3) . . . . ?
C12_2 C11A_2 C15A_2 C15B_2 -177.8(3) . . . . ?
N11_2 C11A_2 C15A_2 C15B_2 2.7(3) . . . . ?
O13_2 C1_2 C15B_2 C15C_2 177.8(3) . . . . ?
C2_2 C1_2 C15B_2 C15C_2 -0.2(4) . . . . ?
O13_2 C1_2 C15B_2 C15A_2 1.7(5) . . . . ?
C2_2 C1_2 C15B_2 C15A_2 -176.3(3) . . . . ?
C15_2 C15A_2 C15B_2 C15C_2 178.4(3) . . . . ?
C11A_2 C15A_2 C15B_2 C15C_2 -2.4(3) . . . . ?
C15_2 C15A_2 C15B_2 C1_2 -5.1(6) . . . . ?
C11A_2 C15A_2 C15B_2 C1_2 174.1(3) . . . . ?
C10A_2 N11_2 C15C_2 C15B_2 -179.8(2) . . . . ?
C11A_2 N11_2 C15C_2 C15B_2 0.5(3) . . . . ?
C10A_2 N11_2 C15C_2 C3A_2 1.4(4) . . . . ?
C11A_2 N11_2 C15C_2 C3A_2 -178.3(3) . . . . ?
C1_2 C15B_2 C15C_2 N11_2 -175.9(2) . . . . ?
C15A_2 C15B_2 C15C_2 N11_2 1.2(3) . . . . ?
C1_2 C15B_2 C15C_2 C3A_2 2.8(4) . . . . ?
C15A_2 C15B_2 C15C_2 C3A_2 179.9(3) . . . . ?
N4_2 C3A_2 C15C_2 N11_2 -5.7(4) . . . . ?
C3_2 C3A_2 C15C_2 N11_2 175.5(3) . . . . ?
N4_2 C3A_2 C15C_2 C15B_2 175.6(3) . . . . ?
C3_2 C3A_2 C15C_2 C15B_2 -3.1(4) . . . . ?
N7_2 C6_2 C61_2 C62_2 163.5(3) . . . . ?
N5_2 C6_2 C61_2 C62_2 -16.9(4) . . . . ?
N7_2 C6_2 C61_2 C66_2 -20.2(4) . . . . ?
N5_2 C6_2 C61_2 C66_2 159.5(3) . . . . ?
C66_2 C61_2 C62_2 C63_2 0.1(5) . . . . ?
C6_2 C61_2 C62_2 C63_2 176.4(3) . . . . ?
C61_2 C62_2 C63_2 C64_2 -1.7(5) . . . . ?
C62_2 C63_2 C64_2 C65_2 1.9(5) . . . . ?
C63_2 C64_2 C65_2 C66_2 -0.3(5) . . . . ?
C64_2 C65_2 C66_2 C61_2 -1.4(5) . . . . ?
C62_2 C61_2 C66_2 C65_2 1.5(5) . . . . ?
C6_2 C61_2 C66_2 C65_2 -175.0(3) . . . . ?
O13_1 C1_1 C2_1 C3_1 -176.7(3) . . . . ?
C15B_1 C1_1 C2_1 C3_1 2.9(4) . . . . ?
C1_1 C2_1 C3_1 C3A_1 -1.4(5) . . . . ?
C2_1 C3_1 C3A_1 N4_1 174.3(3) . . . . ?
C2_1 C3_1 C3A_1 C15C_1 -1.3(4) . . . . ?
C15C_1 C3A_1 N4_1 N5_1 177.6(2) . . . . ?
C3_1 C3A_1 N4_1 N5_1 2.1(4) . . . . ?
C15C_1 C3A_1 N4_1 C7AA_1 -1.6(4) . . . . ?
C3_1 C3A_1 N4_1 C7AA_1 -177.1(3) . . . . ?
C3A_1 N4_1 N5_1 C6_1 -180.0(2) . . . . ?
C7AA_1 N4_1 N5_1 C6_1 -0.8(4) . . . . ?
N4_1 N5_1 C6_1 N7_1 0.7(4) . . . . ?
N4_1 N5_1 C6_1 C61_1 -179.3(2) . . . . ?
N7_1 C6_1 C61_1 C66_1 5.6(4) . . . . ?
N5_1 C6_1 C61_1 C66_1 -174.4(2) . . . . ?
N7_1 C6_1 C61_1 C62_1 -174.1(3) . . . . ?
N5_1 C6_1 C61_1 C62_1 5.8(4) . . . . ?
C66_1 C61_1 C62_1 C63_1 -0.2(4) . . . . ?
C6_1 C61_1 C62_1 C63_1 179.5(3) . . . . ?
C61_1 C62_1 C63_1 C64_1 0.3(5) . . . . ?
C62_1 C63_1 C64_1 C65_1 0.0(5) . . . . ?
C63_1 C64_1 C65_1 C66_1 -0.3(4) . . . . ?
C62_1 C61_1 C66_1 C65_1 -0.1(4) . . . . ?
C6_1 C61_1 C66_1 C65_1 -179.8(3) . . . . ?
C64_1 C65_1 C66_1 C61_1 0.4(4) . . . . ?
N5_1 C6_1 N7_1 C7A_1 0.0(4) . . . . ?
C61_1 C6_1 N7_1 C7A_1 179.9(2) . . . . ?
C6_1 N7_1 C7A_1 C7AA_1 -0.5(4) . . . . ?
C6_1 N7_1 C7A_1 C8_1 -179.7(3) . . . . ?
N7_1 C7A_1 C7AA_1 N4_1 0.4(4) . . . . ?
C8_1 C7A_1 C7AA_1 N4_1 179.6(3) . . . . ?
N7_1 C7A_1 C7AA_1 C10A_1 -179.2(3) . . . . ?
C8_1 C7A_1 C7AA_1 C10A_1 0.1(4) . . . . ?
C3A_1 N4_1 C7AA_1 C7A_1 179.5(2) . . . . ?
N5_1 N4_1 C7AA_1 C7A_1 0.3(4) . . . . ?
C3A_1 N4_1 C7AA_1 C10A_1 -1.0(4) . . . . ?
N5_1 N4_1 C7AA_1 C10A_1 179.9(2) . . . . ?
N7_1 C7A_1 C8_1 C9_1 177.6(3) . . . . ?
C7AA_1 C7A_1 C8_1 C9_1 -1.7(4) . . . . ?
C7A_1 C8_1 C9_1 C10_1 1.6(5) . . . . ?
C8_1 C9_1 C10_1 C10A_1 0.4(5) . . . . ?
C9_1 C10_1 C10A_1 N11_1 178.2(3) . . . . ?
C9_1 C10_1 C10A_1 C7AA_1 -2.0(4) . . . . ?
C7A_1 C7AA_1 C10A_1 N11_1 -178.4(2) . . . . ?
N4_1 C7AA_1 C10A_1 N11_1 2.1(4) . . . . ?
C7A_1 C7AA_1 C10A_1 C10_1 1.8(4) . . . . ?
N4_1 C7AA_1 C10A_1 C10_1 -177.8(2) . . . . ?
C10_1 C10A_1 N11_1 C15C_1 179.2(3) . . . . ?
C7AA_1 C10A_1 N11_1 C15C_1 -0.7(4) . . . . ?
C10_1 C10A_1 N11_1 C11A_1 -9.6(5) . . . . ?
C7AA_1 C10A_1 N11_1 C11A_1 170.6(3) . . . . ?
C15C_1 N11_1 C11A_1 C12_1 178.3(3) . . . . ?
C10A_1 N11_1 C11A_1 C12_1 6.3(5) . . . . ?
C15C_1 N11_1 C11A_1 C15A_1 -0.2(3) . . . . ?
C10A_1 N11_1 C11A_1 C15A_1 -172.2(3) . . . . ?
C15A_1 C11A_1 C12_1 C13_1 2.2(4) . . . . ?
N11_1 C11A_1 C12_1 C13_1 -176.1(3) . . . . ?
C11A_1 C12_1 C13_1 C14_1 -0.9(5) . . . . ?
C12_1 C13_1 C14_1 C15_1 -0.8(5) . . . . ?
C13_1 C14_1 C15_1 C15A_1 1.2(5) . . . . ?
C14_1 C15_1 C15A_1 C11A_1 0.2(4) . . . . ?
C14_1 C15_1 C15A_1 C15B_1 177.6(3) . . . . ?
C12_1 C11A_1 C15A_1 C15_1 -2.0(4) . . . . ?
N11_1 C11A_1 C15A_1 C15_1 176.7(3) . . . . ?
C12_1 C11A_1 C15A_1 C15B_1 -179.9(3) . . . . ?
N11_1 C11A_1 C15A_1 C15B_1 -1.2(3) . . . . ?
C15_1 C15A_1 C15B_1 C15C_1 -175.4(3) . . . . ?
C11A_1 C15A_1 C15B_1 C15C_1 2.2(3) . . . . ?
C15_1 C15A_1 C15B_1 C1_1 -1.1(6) . . . . ?
C11A_1 C15A_1 C15B_1 C1_1 176.6(3) . . . . ?
O13_1 C1_1 C15B_1 C15C_1 177.8(3) . . . . ?
C2_1 C1_1 C15B_1 C15C_1 -1.8(4) . . . . ?
O13_1 C1_1 C15B_1 C15A_1 4.1(5) . . . . ?
C2_1 C1_1 C15B_1 C15A_1 -175.5(3) . . . . ?
C15A_1 C15B_1 C15C_1 N11_1 -2.4(3) . . . . ?
C1_1 C15B_1 C15C_1 N11_1 -177.7(2) . . . . ?
C15A_1 C15B_1 C15C_1 C3A_1 174.5(3) . . . . ?
C1_1 C15B_1 C15C_1 C3A_1 -0.8(4) . . . . ?
C10A_1 N11_1 C15C_1 C15B_1 175.1(2) . . . . ?
C11A_1 N11_1 C15C_1 C15B_1 1.7(3) . . . . ?
C10A_1 N11_1 C15C_1 C3A_1 -1.9(4) . . . . ?
C11A_1 N11_1 C15C_1 C3A_1 -175.3(3) . . . . ?
N4_1 C3A_1 C15C_1 C15B_1 -173.5(3) . . . . ?
C3_1 C3A_1 C15C_1 C15B_1 2.5(4) . . . . ?
N4_1 C3A_1 C15C_1 N11_1 3.1(4) . . . . ?
C3_1 C3A_1 C15C_1 N11_1 179.0(3) . . . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.060

