# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_4N_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2285495'
loop_
_audit_author_name
_audit_author_address
'Wang Hui'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        S5
_chemical_name_common            S5
_chemical_formula_sum            'C60 H46 N4'
_chemical_formula_moiety         ?
_chemical_formula_weight         823.01
_chemical_melting_point          ?
_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                   15.447(2)
_cell_length_b                   5.8857(6)
_cell_length_c                   29.629(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.258(5)
_cell_angle_gamma                90
_cell_volume                     2693.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1152
_cell_measurement_theta_min      2.424
_cell_measurement_theta_max      22.7445
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.994
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            22774
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_av_R_equivalents  0.1242
_diffrn_reflns_theta_min         2.424
_diffrn_reflns_theta_max         27.622
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6236
_reflns_number_gt                3179
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.16/2021-10-23 && APEX4 2022.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (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)+(0.1128P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6236
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2350
_refine_ls_wR_factor_gt          0.1903
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 C 0.35106(18) 0.8879(5) 0.80711(10) 0.0420(7) Uani 1 1 d . . . . .
C2 C 0.3716(2) 1.0532(6) 0.83955(11) 0.0539(8) Uani 1 1 d . . . . .
H2 H 0.396236 1.190261 0.830884 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3553(2) 1.0124(7) 0.88441(12) 0.0641(10) Uani 1 1 d . . . . .
H3 H 0.370150 1.124663 0.905272 0.077 Uiso 1 1 calc R U . . .
C4 C 0.2984(2) 0.6645(6) 0.86842(11) 0.0562(9) Uani 1 1 d . . . . .
H4 H 0.273009 0.529895 0.877865 0.067 Uiso 1 1 calc R U . . .
C5 C 0.3124(2) 0.6930(5) 0.82270(10) 0.0473(7) Uani 1 1 d . . . . .
H5 H 0.295662 0.579738 0.802440 0.057 Uiso 1 1 calc R U . . .
C6 C 0.37125(18) 0.9293(5) 0.75991(10) 0.0430(7) Uani 1 1 d . . . . .
H6 H 0.396378 1.068883 0.753486 0.052 Uiso 1 1 calc R U . . .
C7 C 0.35783(17) 0.7905(4) 0.72506(9) 0.0373(6) Uani 1 1 d . . . . .
H7 H 0.330278 0.653422 0.730859 0.045 Uiso 1 1 calc R U . . .
C8 C 0.38241(16) 0.8334(4) 0.67841(9) 0.0313(6) Uani 1 1 d . . . . .
C9 C 0.36930(17) 0.6693(4) 0.64523(9) 0.0349(6) Uani 1 1 d . . . . .
H9 H 0.342250 0.533671 0.652723 0.042 Uiso 1 1 calc R U . . .
C10 C 0.39554(17) 0.7025(4) 0.60118(9) 0.0342(6) Uani 1 1 d . . . . .
H10 H 0.386514 0.588157 0.579933 0.041 Uiso 1 1 calc R U . . .
C11 C 0.43499(15) 0.9035(4) 0.58834(8) 0.0275(5) Uani 1 1 d . . . . .
C12 C 0.44594(16) 1.0713(4) 0.62160(9) 0.0318(6) Uani 1 1 d . . . . .
H12 H 0.470438 1.209751 0.613742 0.038 Uiso 1 1 calc R U . . .
C13 C 0.42159(17) 1.0377(4) 0.66545(9) 0.0330(6) Uani 1 1 d . . . . .
H13 H 0.431187 1.151486 0.686755 0.040 Uiso 1 1 calc R U . . .
C14 C 0.46711(15) 0.9468(4) 0.54240(8) 0.0265(5) Uani 1 1 d . . . . .
C15 C 0.58139(16) 0.9180(4) 0.48738(8) 0.0286(6) Uani 1 1 d . . . . .
C16 C 0.54776(16) 0.8612(4) 0.52953(8) 0.0272(5) Uani 1 1 d . . . . .
C17 C 0.67339(16) 0.8536(4) 0.47499(9) 0.0363(6) Uani 1 1 d . . . . .
H17A H 0.701069 0.981439 0.461273 0.055 Uiso 1 1 calc R U . . .
H17B H 0.671699 0.728793 0.454127 0.055 Uiso 1 1 calc R U . . .
H17C H 0.705368 0.809979 0.501750 0.055 Uiso 1 1 calc R U . . .
C18 C 0.59779(16) 0.7051(4) 0.56039(8) 0.0298(6) Uani 1 1 d . . . . .
C19 C 0.61820(18) 0.4872(4) 0.54556(9) 0.0360(6) Uani 1 1 d . . . . .
H19 H 0.597233 0.437719 0.517581 0.043 Uiso 1 1 calc R U . . .
C20 C 0.66904(19) 0.3437(4) 0.57173(10) 0.0418(7) Uani 1 1 d . . . . .
H20 H 0.683363 0.201078 0.560638 0.050 Uiso 1 1 calc R U . . .
C21 C 0.69930(18) 0.4085(4) 0.61442(9) 0.0367(6) Uani 1 1 d . . . . .
C22 C 0.67698(18) 0.6248(4) 0.62977(9) 0.0367(6) Uani 1 1 d . . . . .
H22 H 0.695875 0.672290 0.658255 0.044 Uiso 1 1 calc R U . . .
C23 C 0.62711(17) 0.7692(4) 0.60307(9) 0.0334(6) Uani 1 1 d . . . . .
H23 H 0.612961 0.912336 0.613982 0.040 Uiso 1 1 calc R U . . .
C24 C 0.75462(18) 0.2526(4) 0.64085(10) 0.0413(7) Uani 1 1 d . . . . .
H24 H 0.771713 0.120380 0.626357 0.050 Uiso 1 1 calc R U . . .
C25 C 0.78307(18) 0.2796(4) 0.68328(10) 0.0418(7) Uani 1 1 d . . . . .
H25 H 0.763654 0.406032 0.698940 0.050 Uiso 1 1 calc R U . . .
C26 C 0.84266(17) 0.1249(4) 0.70711(9) 0.0371(6) Uani 1 1 d . . . . .
C27 C 0.8671(2) -0.0842(5) 0.69041(11) 0.0488(8) Uani 1 1 d . . . . .
H27 H 0.844083 -0.135978 0.663029 0.059 Uiso 1 1 calc R U . . .
C28 C 0.9256(2) -0.2154(5) 0.71446(12) 0.0537(9) Uani 1 1 d . . . . .
H28 H 0.941599 -0.353955 0.702071 0.064 Uiso 1 1 calc R U . . .
C29 C 0.93561(19) 0.0405(6) 0.77027(11) 0.0521(8) Uani 1 1 d . . . . .
H29 H 0.958941 0.085132 0.798088 0.063 Uiso 1 1 calc R U . . .
C30 C 0.87771(18) 0.1852(5) 0.74918(10) 0.0425(7) Uani 1 1 d . . . . .
H30 H 0.862186 0.321257 0.762778 0.051 Uiso 1 1 calc R U . . .
N1 N 0.31951(18) 0.8209(5) 0.89980(10) 0.0628(8) Uani 1 1 d . . . . .
N2 N 0.96068(17) -0.1585(5) 0.75382(10) 0.0554(7) Uani 1 1 d . . . . .


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 C5 1.378(4) . ?
C1 C2 1.399(4) . ?
C1 C6 1.460(4) . ?
C2 C3 1.379(5) . ?
C3 N1 1.340(4) . ?
C4 N1 1.343(4) . ?
C4 C5 1.386(4) . ?
C6 C7 1.330(4) . ?
C7 C8 1.463(4) . ?
C8 C9 1.390(3) . ?
C8 C13 1.403(3) . ?
C9 C10 1.389(4) . ?
C10 C11 1.388(3) . ?
C11 C12 1.403(3) . ?
C11 C14 1.481(4) . ?
C12 C13 1.375(4) . ?
C14 C15 1.394(3) 3_676 ?
C14 C16 1.404(3) . ?
C15 C16 1.404(4) . ?
C15 C17 1.523(4) . ?
C16 C18 1.499(3) . ?
C18 C23 1.386(3) . ?
C18 C19 1.394(3) . ?
C19 C20 1.380(3) . ?
C20 C21 1.392(4) . ?
C21 C22 1.398(3) . ?
C21 C24 1.468(3) . ?
C22 C23 1.384(3) . ?
C24 C25 1.332(4) . ?
C25 C26 1.465(3) . ?
C26 C27 1.382(4) . ?
C26 C30 1.394(4) . ?
C27 C28 1.376(4) . ?
C28 N2 1.318(4) . ?
C29 N2 1.330(4) . ?
C29 C30 1.375(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
C5 C1 C2 116.3(3) . . ?
C5 C1 C6 124.3(3) . . ?
C2 C1 C6 119.5(3) . . ?
C3 C2 C1 119.8(3) . . ?
N1 C3 C2 124.1(3) . . ?
N1 C4 C5 123.6(3) . . ?
C1 C5 C4 120.4(3) . . ?
C7 C6 C1 127.5(3) . . ?
C6 C7 C8 126.0(3) . . ?
C9 C8 C13 117.3(2) . . ?
C9 C8 C7 120.8(2) . . ?
C13 C8 C7 121.9(2) . . ?
C10 C9 C8 121.7(2) . . ?
C11 C10 C9 121.1(2) . . ?
C10 C11 C12 117.0(2) . . ?
C10 C11 C14 123.8(2) . . ?
C12 C11 C14 119.1(2) . . ?
C13 C12 C11 122.1(2) . . ?
C12 C13 C8 120.7(2) . . ?
C15 C14 C16 120.0(2) 3_676 . ?
C15 C14 C11 119.6(2) 3_676 . ?
C16 C14 C11 120.3(2) . . ?
C14 C15 C16 119.7(2) 3_676 . ?
C14 C15 C17 118.7(2) 3_676 . ?
C16 C15 C17 121.4(2) . . ?
C15 C16 C14 120.3(2) . . ?
C15 C16 C18 119.5(2) . . ?
C14 C16 C18 120.2(2) . . ?
C23 C18 C19 117.8(2) . . ?
C23 C18 C16 122.9(2) . . ?
C19 C18 C16 119.3(2) . . ?
C20 C19 C18 121.0(2) . . ?
C19 C20 C21 121.2(2) . . ?
C20 C21 C22 117.7(2) . . ?
C20 C21 C24 119.6(2) . . ?
C22 C21 C24 122.7(2) . . ?
C23 C22 C21 120.8(2) . . ?
C22 C23 C18 121.4(2) . . ?
C25 C24 C21 127.2(3) . . ?
C24 C25 C26 124.8(3) . . ?
C27 C26 C30 116.3(2) . . ?
C27 C26 C25 123.7(3) . . ?
C30 C26 C25 120.0(3) . . ?
C28 C27 C26 119.7(3) . . ?
N2 C28 C27 124.6(3) . . ?
N2 C29 C30 124.8(3) . . ?
C29 C30 C26 119.0(3) . . ?
C3 N1 C4 115.9(3) . . ?
C28 N2 C29 115.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 1.9(5) . . . . ?
C6 C1 C2 C3 -177.9(3) . . . . ?
C1 C2 C3 N1 -0.6(6) . . . . ?
C2 C1 C5 C4 -2.1(4) . . . . ?
C6 C1 C5 C4 177.7(3) . . . . ?
N1 C4 C5 C1 1.0(5) . . . . ?
C5 C1 C6 C7 -1.2(5) . . . . ?
C2 C1 C6 C7 178.6(3) . . . . ?
C1 C6 C7 C8 -177.1(3) . . . . ?
C6 C7 C8 C9 176.3(3) . . . . ?
C6 C7 C8 C13 -2.2(4) . . . . ?
C13 C8 C9 C10 1.5(4) . . . . ?
C7 C8 C9 C10 -177.2(2) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C9 C10 C11 C14 177.9(2) . . . . ?
C10 C11 C12 C13 2.1(4) . . . . ?
C14 C11 C12 C13 -176.7(2) . . . . ?
C11 C12 C13 C8 -1.6(4) . . . . ?
C9 C8 C13 C12 -0.2(4) . . . . ?
C7 C8 C13 C12 178.4(2) . . . . ?
C10 C11 C14 C15 102.1(3) . . . 3_676 ?
C12 C11 C14 C15 -79.2(3) . . . 3_676 ?
C10 C11 C14 C16 -80.8(3) . . . . ?
C12 C11 C14 C16 97.9(3) . . . . ?
C14 C15 C16 C14 -2.4(4) 3_676 . . . ?
C17 C15 C16 C14 171.9(2) . . . . ?
C14 C15 C16 C18 176.5(2) 3_676 . . . ?
C17 C15 C16 C18 -9.2(3) . . . . ?
C15 C14 C16 C15 2.4(4) 3_676 . . . ?
C11 C14 C16 C15 -174.7(2) . . . . ?
C15 C14 C16 C18 -176.5(2) 3_676 . . . ?
C11 C14 C16 C18 6.4(3) . . . . ?
C15 C16 C18 C23 119.4(3) . . . . ?
C14 C16 C18 C23 -61.6(3) . . . . ?
C15 C16 C18 C19 -58.8(3) . . . . ?
C14 C16 C18 C19 120.1(3) . . . . ?
C23 C18 C19 C20 -2.7(4) . . . . ?
C16 C18 C19 C20 175.6(3) . . . . ?
C18 C19 C20 C21 2.2(5) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C19 C20 C21 C24 -178.8(3) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C24 C21 C22 C23 177.7(3) . . . . ?
C21 C22 C23 C18 -0.1(4) . . . . ?
C19 C18 C23 C22 1.7(4) . . . . ?
C16 C18 C23 C22 -176.6(3) . . . . ?
C20 C21 C24 C25 -174.1(3) . . . . ?
C22 C21 C24 C25 7.7(5) . . . . ?
C21 C24 C25 C26 -176.0(3) . . . . ?
C24 C25 C26 C27 -9.3(5) . . . . ?
C24 C25 C26 C30 171.1(3) . . . . ?
C30 C26 C27 C28 -2.4(5) . . . . ?
C25 C26 C27 C28 177.9(3) . . . . ?
C26 C27 C28 N2 1.2(5) . . . . ?
N2 C29 C30 C26 -1.0(5) . . . . ?
C27 C26 C30 C29 2.4(4) . . . . ?
C25 C26 C30 C29 -178.0(3) . . . . ?
C2 C3 N1 C4 -0.6(5) . . . . ?
C5 C4 N1 C3 0.4(5) . . . . ?
C27 C28 N2 C29 0.3(5) . . . . ?
C30 C29 N2 C28 -0.4(5) . . . . ?

####################################################################### 
# 
# 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_TX13207_auto_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2285496'
loop_
_audit_author_name
_audit_author_address
'Wang Hui'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        M1_CB[7]
_chemical_name_common            M1_CB[7]
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C148 H142 I4 N60 O28'
_chemical_formula_weight         3716.81

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'
I I -0.3257 6.8362 '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                   13.1070(7)
_cell_length_b                   17.0258(10)
_cell_length_c                   25.9476(13)
_cell_angle_alpha                75.072(5)
_cell_angle_beta                 85.004(4)
_cell_angle_gamma                77.546(5)
_cell_volume                     5460.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    16198
_cell_measurement_theta_min      2.7180
_cell_measurement_theta_max      66.1950

_exptl_crystal_description       block
_exptl_crystal_colour            yellowgreen
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             1886
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.038
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72749
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.528
_diffrn_reflns_theta_max         63.691
_diffrn_reflns_theta_full        63.691
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17947
_reflns_number_gt                9121
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (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)+(0.0400P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17947
_refine_ls_number_parameters     1125
_refine_ls_number_restraints     1940
_refine_ls_R_factor_all          0.2256
_refine_ls_R_factor_gt           0.1841
_refine_ls_wR_factor_ref         0.3531
_refine_ls_wR_factor_gt          0.3377
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1_1 O 0.7225(7) 0.9830(6) 0.8908(3) 0.206(4) Uani 1 1 d D U . . .
O2_1 O 0.4572(8) 1.1054(6) 0.6934(3) 0.208(4) Uani 1 1 d D U . . .
N1_1 N 0.7192(7) 1.0635(7) 0.8036(3) 0.174(4) Uani 1 1 d D U . . .
N2_1 N 0.5786(8) 1.0808(6) 0.8560(3) 0.190(4) Uani 1 1 d D U . . .
N3_1 N 0.6146(8) 1.1016(8) 0.7264(3) 0.194(4) Uani 1 1 d D U . . .
N4_1 N 0.4747(8) 1.1275(7) 0.7764(3) 0.198(5) Uani 1 1 d D U . . .
C1_1 C 0.6803(9) 1.0370(8) 0.8535(4) 0.164(4) Uani 1 1 d D U . . .
C2_1 C 0.6544(8) 1.1251(7) 0.7700(3) 0.188(5) Uani 1 1 d D U . . .
H2_1 H 0.685993 1.175389 0.756565 0.225 Uiso 1 1 calc R U . . .
C3_1 C 0.5537(8) 1.1434(7) 0.8048(3) 0.190(5) Uani 1 1 d D U . . .
H3_1 H 0.538282 1.201536 0.809234 0.228 Uiso 1 1 calc R U . . .
C4_1 C 0.5083(9) 1.1102(9) 0.7287(4) 0.194(5) Uani 1 1 d D U . . .
C5_1 C 0.5177(10) 1.0774(10) 0.9037(4) 0.197(5) Uani 1 1 d D U . . .
H5A_1 H 0.562649 1.044216 0.933665 0.236 Uiso 1 1 calc R U . . .
H5B_1 H 0.496314 1.134418 0.908717 0.236 Uiso 1 1 calc R U . . .
C6_1 C 0.3643(9) 1.1586(9) 0.7867(5) 0.203(5) Uani 1 1 d D U . . .
H6A_1 H 0.355262 1.211264 0.797763 0.243 Uiso 1 1 calc R U . . .
H6B_1 H 0.324943 1.169516 0.753891 0.243 Uiso 1 1 calc R U . . .
O1_2 O 0.4978(7) 0.9243(6) 0.9705(3) 0.207(4) Uani 1 1 d D U . . .
O2_2 O 0.2372(10) 1.0465(7) 0.7743(3) 0.279(6) Uani 1 1 d D U . . .
N1_2 N 0.4306(8) 1.0451(7) 0.9072(4) 0.199(5) Uani 1 1 d D U . . .
N2_2 N 0.3265(9) 0.9594(7) 0.9467(4) 0.234(6) Uani 1 1 d D U . . .
N3_2 N 0.3247(11) 1.0970(8) 0.8288(4) 0.228(5) Uani 1 1 d D U . . .
N4_2 N 0.2293(10) 1.0065(8) 0.8655(4) 0.243(6) Uani 1 1 d D U . . .
C1_2 C 0.4282(9) 0.9719(8) 0.9427(5) 0.196(5) Uani 1 1 d D U . . .
C2_2 C 0.3362(10) 1.0882(7) 0.8857(4) 0.217(5) Uani 1 1 d D U . . .
H2_2 H 0.314564 1.142853 0.895150 0.260 Uiso 1 1 calc R U . . .
C3_2 C 0.2587(9) 1.0297(7) 0.9107(4) 0.230(6) Uani 1 1 d D U . . .
H3_2 H 0.197487 1.057096 0.929911 0.276 Uiso 1 1 calc R U . . .
C4_2 C 0.2640(15) 1.0482(11) 0.8173(4) 0.248(7) Uani 1 1 d D U . . .
C5_2 C 0.2891(13) 0.9001(10) 0.9879(6) 0.252(7) Uani 1 1 d D U . . .
H5A_2 H 0.220689 0.924323 1.002505 0.302 Uiso 1 1 calc R U . . .
H5B_2 H 0.339108 0.877969 1.017106 0.302 Uiso 1 1 calc R U . . .
C6_2 C 0.1402(12) 0.9679(10) 0.8664(6) 0.261(7) Uani 1 1 d D U . . .
H6A_2 H 0.084109 0.987474 0.890963 0.313 Uiso 1 1 calc R U . . .
H6B_2 H 0.111963 0.981942 0.830248 0.313 Uiso 1 1 calc R U . . .
O1_3 O 0.4243(9) 0.7347(6) 0.9990(5) 0.286(7) Uani 1 1 d D U . . .
O2_3 O 0.1581(7) 0.8566(6) 0.8021(3) 0.234(5) Uani 1 1 d D U . . .
N1_3 N 0.2790(10) 0.8364(7) 0.9630(5) 0.240(6) Uani 1 1 d D U . . .
N2_3 N 0.2972(9) 0.7069(6) 0.9569(5) 0.262(6) Uani 1 1 d D U . . .
N3_3 N 0.1757(13) 0.8836(6) 0.8836(4) 0.259(6) Uani 1 1 d D U . . .
N4_3 N 0.1843(10) 0.7564(6) 0.8820(4) 0.241(5) Uani 1 1 d D U . . .
C1_3 C 0.3414(11) 0.7599(7) 0.9763(7) 0.264(7) Uani 1 1 d D U . . .
C2_3 C 0.1869(10) 0.8409(7) 0.9402(4) 0.252(6) Uani 1 1 d D U . . .
H2_3 H 0.125156 0.861006 0.962225 0.302 Uiso 1 1 calc R U . . .
C3_3 C 0.1914(9) 0.7497(7) 0.9374(4) 0.246(6) Uani 1 1 d D U . . .
H3_3 H 0.134416 0.724908 0.959414 0.295 Uiso 1 1 calc R U . . .
C4_3 C 0.1716(13) 0.8347(7) 0.8500(4) 0.220(6) Uani 1 1 d D U . . .
C5_3 C 0.3310(13) 0.6202(7) 0.9719(7) 0.298(7) Uani 1 1 d D U . . .
H5A_3 H 0.272335 0.595314 0.990875 0.358 Uiso 1 1 calc R U . . .
H5B_3 H 0.387961 0.606703 0.997383 0.358 Uiso 1 1 calc R U . . .
C6_3 C 0.1673(13) 0.6897(8) 0.8606(5) 0.283(7) Uani 1 1 d D U . . .
H6A_3 H 0.118543 0.659771 0.885354 0.339 Uiso 1 1 calc R U . . .
H6B_3 H 0.132380 0.714524 0.826193 0.339 Uiso 1 1 calc R U . . .
O1_4 O 0.5444(9) 0.5579(6) 0.9471(5) 0.300(7) Uani 1 1 d D U . . .
O2_4 O 0.2521(9) 0.6630(6) 0.7616(4) 0.259(6) Uani 1 1 d D U . . .
N1_4 N 0.3679(9) 0.5823(7) 0.9285(4) 0.282(6) Uani 1 1 d D U . . .
N2_4 N 0.4839(9) 0.5077(8) 0.8851(5) 0.322(6) Uani 1 1 d D U . . .
N3_4 N 0.2578(10) 0.6309(7) 0.8522(4) 0.273(6) Uani 1 1 d D U . . .
N4_4 N 0.3659(10) 0.5504(7) 0.8118(4) 0.301(6) Uani 1 1 d D U . . .
C1_4 C 0.4705(10) 0.5508(9) 0.9244(6) 0.286(7) Uani 1 1 d D U . . .
C2_4 C 0.3032(9) 0.5635(8) 0.8967(4) 0.296(6) Uani 1 1 d D U . . .
H2_4 H 0.248938 0.534493 0.918173 0.355 Uiso 1 1 calc R U . . .
C3_4 C 0.3803(10) 0.5065(7) 0.8664(5) 0.307(7) Uani 1 1 d D U . . .
H3_4 H 0.365648 0.449294 0.874072 0.368 Uiso 1 1 calc R U . . .
C4_4 C 0.2862(12) 0.6175(8) 0.8031(5) 0.274(7) Uani 1 1 d D U . . .
C5_4 C 0.5781(12) 0.4535(13) 0.8771(8) 0.364(8) Uani 1 1 d D U . . .
H5A_4 H 0.561200 0.398927 0.878906 0.437 Uiso 1 1 calc R U . . .
H5B_4 H 0.622620 0.445913 0.907633 0.437 Uiso 1 1 calc R U . . .
C6_4 C 0.4188(15) 0.5163(11) 0.7685(6) 0.332(7) Uani 1 1 d D U . . .
H6A_4 H 0.415331 0.456761 0.777506 0.399 Uiso 1 1 calc R U . . .
H6B_4 H 0.377177 0.543288 0.736289 0.399 Uiso 1 1 calc R U . . .
O1_5 O 0.7797(13) 0.5067(9) 0.8647(5) 0.417(11) Uani 1 1 d D U . . .
O2_5 O 0.4901(10) 0.6295(6) 0.6799(5) 0.300(7) Uani 1 1 d D U . . .
N1_5 N 0.6417(12) 0.4756(12) 0.8277(5) 0.373(8) Uani 1 1 d D U . . .
N2_5 N 0.7783(11) 0.5071(12) 0.7764(5) 0.360(7) Uani 1 1 d D U . . .
N3_5 N 0.5263(10) 0.5218(10) 0.7535(6) 0.347(7) Uani 1 1 d D U . . .
N4_5 N 0.6583(10) 0.5589(10) 0.7031(5) 0.337(7) Uani 1 1 d D U . . .
C1_5 C 0.7349(15) 0.4977(16) 0.8277(6) 0.367(9) Uani 1 1 d D U . . .
C2_5 C 0.6162(11) 0.4636(8) 0.7804(6) 0.383(8) Uani 1 1 d D U . . .
H2_5 H 0.610961 0.404688 0.784042 0.460 Uiso 1 1 calc R U . . .
C3_5 C 0.7077(10) 0.4880(9) 0.7413(5) 0.370(8) Uani 1 1 d D U . . .
H3_5 H 0.743241 0.442070 0.724575 0.444 Uiso 1 1 calc R U . . .
C4_5 C 0.5524(11) 0.5782(10) 0.7091(7) 0.313(7) Uani 1 1 d D U . . .
C5_5 C 0.8795(12) 0.5228(10) 0.7620(7) 0.348(8) Uani 1 1 d D U . . .
H5A_5 H 0.914510 0.480779 0.742537 0.418 Uiso 1 1 calc R U . . .
H5B_5 H 0.916612 0.509838 0.795712 0.418 Uiso 1 1 calc R U . . .
C6_5 C 0.7119(13) 0.6023(10) 0.6568(7) 0.342(8) Uani 1 1 d D U . . .
H6A_5 H 0.657612 0.631596 0.630455 0.411 Uiso 1 1 calc R U . . .
H6B_5 H 0.757502 0.558881 0.641529 0.411 Uiso 1 1 calc R U . . .
O1_6 O 0.9524(11) 0.6444(7) 0.8020(4) 0.299(7) Uani 1 1 d D U . . .
O2_6 O 0.6677(9) 0.7831(7) 0.6142(4) 0.277(6) Uani 1 1 d D U . . .
N1_6 N 0.9023(13) 0.6053(7) 0.7293(5) 0.328(7) Uani 1 1 d D U . . .
N2_6 N 0.9359(12) 0.7310(7) 0.7188(4) 0.268(6) Uani 1 1 d D U . . .
N3_6 N 0.7782(10) 0.6643(8) 0.6580(6) 0.304(6) Uani 1 1 d D U . . .
N4_6 N 0.8335(10) 0.7812(7) 0.6392(5) 0.281(6) Uani 1 1 d D U . . .
C1_6 C 0.9273(18) 0.6569(10) 0.7559(5) 0.289(8) Uani 1 1 d D U . . .
C2_6 C 0.8860(11) 0.6385(8) 0.6758(5) 0.317(7) Uani 1 1 d D U . . .
H2_6 H 0.929385 0.601853 0.654223 0.380 Uiso 1 1 calc R U . . .
C3_6 C 0.9210(9) 0.7234(8) 0.6640(4) 0.296(7) Uani 1 1 d D U . . .
H3_6 H 0.986277 0.724369 0.641023 0.355 Uiso 1 1 calc R U . . .
C4_6 C 0.7522(11) 0.7464(9) 0.6322(8) 0.297(8) Uani 1 1 d D U . . .
C5_6 C 0.9907(12) 0.7877(9) 0.7293(6) 0.237(6) Uani 1 1 d D U . . .
H5A_6 H 1.051496 0.791570 0.703979 0.285 Uiso 1 1 calc R U . . .
H5B_6 H 1.017684 0.766228 0.765798 0.285 Uiso 1 1 calc R U . . .
C6_6 C 0.8338(13) 0.8675(8) 0.6131(6) 0.256(7) Uani 1 1 d D U . . .
H6A_6 H 0.901664 0.870470 0.593546 0.308 Uiso 1 1 calc R U . . .
H6B_6 H 0.778606 0.887097 0.586368 0.308 Uiso 1 1 calc R U . . .
O1_7 O 0.9047(6) 0.8595(7) 0.8161(3) 0.217(5) Uani 1 1 d D U . . .
O2_7 O 0.6519(8) 0.9891(6) 0.6190(4) 0.228(5) Uani 1 1 d D U . . .
N1_7 N 0.9245(9) 0.8733(6) 0.7246(3) 0.185(4) Uani 1 1 d D U . . .
N2_7 N 0.8442(9) 0.9816(6) 0.7557(3) 0.180(4) Uani 1 1 d D U . . .
N3_7 N 0.8179(8) 0.9227(7) 0.6464(4) 0.197(4) Uani 1 1 d D U . . .
N4_7 N 0.7450(8) 1.0328(6) 0.6750(4) 0.187(4) Uani 1 1 d D U . . .
C1_7 C 0.8949(11) 0.8986(7) 0.7699(4) 0.172(4) Uani 1 1 d D U . . .
C2_7 C 0.8983(8) 0.9321(7) 0.6783(4) 0.186(5) Uani 1 1 d D U . . .
H2_7 H 0.962329 0.941636 0.655643 0.223 Uiso 1 1 calc R U . . .
C3_7 C 0.8451(9) 1.0114(6) 0.6967(3) 0.187(5) Uani 1 1 d D U . . .
H3_7 H 0.885056 1.056996 0.683817 0.224 Uiso 1 1 calc R U . . .
C4_7 C 0.7292(10) 0.9830(8) 0.6437(6) 0.203(6) Uani 1 1 d D U . . .
C5_7 C 0.8215(11) 1.0325(8) 0.7916(4) 0.194(5) Uani 1 1 d D U . . .
H5A_7 H 0.855009 1.000752 0.825565 0.233 Uiso 1 1 calc R U . . .
H5B_7 H 0.856139 1.080311 0.777343 0.233 Uiso 1 1 calc R U . . .
C6_7 C 0.6696(10) 1.1092(8) 0.6742(5) 0.194(5) Uani 1 1 d D U . . .
H6A_7 H 0.619015 1.119312 0.645862 0.233 Uiso 1 1 calc R U . . .
H6B_7 H 0.705798 1.156519 0.666582 0.233 Uiso 1 1 calc R U . . .
N1_8 N 0.6251(9) 0.7855(9) 0.8514(4) 0.289(7) Uani 1 1 d DG U . . .
C1_8 C 0.6327(9) 0.8482(8) 0.8057(6) 0.271(8) Uani 1 1 d G U . . .
H1_8 H 0.683563 0.881406 0.802869 0.325 Uiso 1 1 calc R U . . .
C2_8 C 0.5660(11) 0.8622(7) 0.7640(4) 0.265(8) Uani 1 1 d G U . . .
H2_8 H 0.571273 0.905062 0.732711 0.318 Uiso 1 1 calc R U . . .
C3_8 C 0.4917(9) 0.8136(9) 0.7681(4) 0.233(7) Uani 1 1 d DG U . . .
C4_8 C 0.4840(9) 0.7509(8) 0.8138(6) 0.285(9) Uani 1 1 d G U . . .
H4_8 H 0.433169 0.717637 0.816644 0.342 Uiso 1 1 calc R U . . .
C5_8 C 0.5507(11) 0.7368(8) 0.8555(4) 0.314(9) Uani 1 1 d G U . . .
H5_8 H 0.545459 0.693980 0.886803 0.377 Uiso 1 1 calc R U . . .
C6_8 C 0.6975(18) 0.7650(17) 0.8973(8) 0.428(18) Uani 1 1 d D U . . .
H6A_8 H 0.678657 0.719110 0.925380 0.642 Uiso 1 1 calc R U . . .
H6B_8 H 0.769735 0.748821 0.884700 0.642 Uiso 1 1 calc R U . . .
H6C_8 H 0.690989 0.813845 0.911668 0.642 Uiso 1 1 calc R U . . .
C7_8 C 0.4137(10) 0.8164(10) 0.7273(5) 0.197(6) Uani 1 1 d D U . . .
H7_8 H 0.366305 0.779554 0.733620 0.237 Uiso 1 1 calc R U . . .
C8_8 C 0.4166(10) 0.8706(10) 0.6849(5) 0.212(6) Uani 1 1 d D U . . .
H8_8 H 0.468896 0.903235 0.677693 0.254 Uiso 1 1 calc R U . . .
C9_8 C 0.3312(6) 0.8823(6) 0.6445(3) 0.191(5) Uani 1 1 d DG U . . .
C10_8 C 0.3339(7) 0.9521(6) 0.6028(4) 0.206(6) Uani 1 1 d G U . . .
H10_8 H 0.388127 0.982087 0.600300 0.247 Uiso 1 1 calc R U . . .
C11_8 C 0.2572(8) 0.9779(4) 0.5649(3) 0.201(6) Uani 1 1 d G U . . .
H11_8 H 0.259066 1.025625 0.536389 0.241 Uiso 1 1 calc R U . . .
C12_8 C 0.1778(6) 0.9340(5) 0.5686(2) 0.161(4) Uani 1 1 d G U . . .
C13_8 C 0.1751(6) 0.8642(5) 0.6103(3) 0.165(4) Uani 1 1 d G U . . .
H13_8 H 0.120860 0.834197 0.612803 0.198 Uiso 1 1 calc R U . . .
C14_8 C 0.2518(7) 0.8384(4) 0.6482(2) 0.164(4) Uani 1 1 d G U . . .
H14_8 H 0.249921 0.790657 0.676715 0.196 Uiso 1 1 calc R U . . .
C15_8 C 0.0856(9) 0.9668(8) 0.5323(4) 0.149(4) Uani 1 1 d . U . . .
C16_8 C 0.0679(9) 0.9272(7) 0.4958(4) 0.145(4) Uani 1 1 d . U . . .
C17_8 C 0.1417(6) 0.8487(4) 0.4902(3) 0.156(4) Uani 1 1 d G U . . .
C18_8 C 0.2407(7) 0.8507(5) 0.4665(3) 0.168(4) Uani 1 1 d G U . . .
H18_8 H 0.264881 0.901376 0.456340 0.202 Uiso 1 1 calc R U . . .
C19_8 C 0.3042(5) 0.7784(6) 0.4576(2) 0.166(5) Uani 1 1 d G U . . .
H19_8 H 0.371893 0.779678 0.441420 0.200 Uiso 1 1 calc R U . . .
C20_8 C 0.2688(7) 0.7041(5) 0.4725(3) 0.178(5) Uani 1 1 d DG U . . .
C21_8 C 0.1698(8) 0.7022(4) 0.4962(3) 0.195(5) Uani 1 1 d G U . . .
H21_8 H 0.145574 0.651484 0.506298 0.234 Uiso 1 1 calc R U . . .
C22_8 C 0.1062(5) 0.7745(6) 0.5050(3) 0.173(5) Uani 1 1 d G U . . .
H22_8 H 0.038560 0.773181 0.521218 0.208 Uiso 1 1 calc R U . . .
C23_8 C 0.3471(13) 0.6303(9) 0.4589(5) 0.221(7) Uani 1 1 d D U . . .
H23_8 H 0.411571 0.638750 0.440826 0.266 Uiso 1 1 calc R U . . .
C24_8 C 0.3252(15) 0.5545(10) 0.4724(6) 0.260(8) Uani 1 1 d D U . . .
H24_8 H 0.261504 0.545050 0.490970 0.312 Uiso 1 1 calc R U . . .
C25_8 C 0.4057(9) 0.4823(7) 0.4573(4) 0.267(8) Uani 1 1 d DG U . . .
C26_8 C 0.4967(11) 0.4883(6) 0.4260(4) 0.280(8) Uani 1 1 d G U . . .
H26_8 H 0.515149 0.540838 0.411917 0.336 Uiso 1 1 calc R U . . .
C27_8 C 0.5608(8) 0.4173(9) 0.4154(4) 0.299(8) Uani 1 1 d G U . . .
H27_8 H 0.622965 0.421448 0.394068 0.359 Uiso 1 1 calc R U . . .
N2_8 N 0.5338(10) 0.3404(7) 0.4361(4) 0.321(8) Uani 1 1 d G U . . .
C28_8 C 0.4428(11) 0.3344(6) 0.4673(5) 0.318(9) Uani 1 1 d G U . . .
H28_8 H 0.424355 0.281864 0.481413 0.381 Uiso 1 1 calc R U . . .
C29_8 C 0.3787(8) 0.4054(9) 0.4779(4) 0.299(8) Uani 1 1 d G U . . .
H29_8 H 0.316538 0.401254 0.499263 0.359 Uiso 1 1 calc R U . . .
C30_8 C 0.5836(16) 0.2621(11) 0.4242(7) 0.365(13) Uani 1 1 d . U . . .
H30A_8 H 0.547747 0.218376 0.444681 0.548 Uiso 1 1 calc R U . . .
H30B_8 H 0.579624 0.266647 0.386000 0.548 Uiso 1 1 calc R U . . .
H30C_8 H 0.657012 0.248333 0.434003 0.548 Uiso 1 1 calc R U . . .
C31_8 C -0.0199(9) 0.9580(7) 0.4639(4) 0.148(4) Uani 1 1 d . U . . .
C32_8 C -0.0343(10) 0.9145(8) 0.4219(5) 0.189(6) Uani 1 1 d . U . . .
H32A_8 H 0.018684 0.863296 0.425542 0.283 Uiso 1 1 calc R U . . .
H32B_8 H -0.104137 0.901143 0.426441 0.283 Uiso 1 1 calc R U . . .
H32C_8 H -0.026905 0.951014 0.386324 0.283 Uiso 1 1 calc R U . . .
I1_9 I 0.7390(2) 0.24103(18) 0.87195(10) 0.2234(15) Uani 0.451(2) 1 d . . P . .
I2_9 I 0.6304(9) 0.3014(5) 0.6979(2) 0.197(4) Uani 0.117(2) 1 d . U P . .
I3_9 I 0.5140(2) 0.34301(11) 0.69271(7) 0.2184(11) Uani 0.602(2) 1 d . U P . .
I4_9 I -0.1289(6) 0.6938(7) 0.5180(2) 0.302(5) Uani 0.224(2) 1 d . U P . .
I5_9 I -0.0514(10) 0.5618(12) 0.5574(5) 0.328(8) Uani 0.132(2) 1 d . U P . .
I6_9 I -0.1024(8) 1.0151(6) 0.2858(3) 0.188(5) Uani 0.109(2) 1 d . . P . .
I7_9 I 0.2486(11) 1.1019(9) 0.6644(4) 0.174(6) Uani 0.073(2) 1 d . . P . .
I8_9 I 0.7168(12) 0.8696(9) 0.9986(5) 0.216(7) Uani 0.085(2) 1 d . U P . .
I9_9 I 0.3810(13) 0.3072(7) 0.8595(6) 0.197(8) Uani 0.071(2) 1 d . . P . .
I10_9 I 0.6623(15) 0.6044(8) 1.0083(7) 0.301(11) Uani 0.092(2) 1 d . U P . .
I11_9 I 0.6144(15) 0.7496(17) 1.0304(7) 0.189(8) Uani 0.0440(19) 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1_1 C1_1 1.226(8) . ?
O2_1 C4_1 1.211(9) . ?
N1_1 C1_1 1.349(9) . ?
N1_1 C2_1 1.362(9) . ?
N1_1 C5_7 1.371(13) . ?
N2_1 C1_1 1.385(9) . ?
N2_1 C5_1 1.409(9) . ?
N2_1 C3_1 1.484(8) . ?
N3_1 C4_1 1.366(10) . ?
N3_1 C2_1 1.463(9) . ?
N3_1 C6_7 1.467(13) . ?
N4_1 C4_1 1.359(10) . ?
N4_1 C3_1 1.431(9) . ?
N4_1 C6_1 1.456(9) . ?
C2_1 C3_1 1.555(10) . ?
C2_1 H2_1 1.0000 . ?
C3_1 H3_1 1.0000 . ?
C5_1 N1_2 1.357(16) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C6_1 N3_2 1.452(14) . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
O1_2 C1_2 1.226(8) . ?
O2_2 C4_2 1.209(9) . ?
N1_2 C1_2 1.351(10) . ?
N1_2 C2_2 1.379(9) . ?
N2_2 C1_2 1.386(10) . ?
N2_2 C5_2 1.403(9) . ?
N2_2 C3_2 1.484(9) . ?
N3_2 C4_2 1.366(10) . ?
N3_2 C2_2 1.461(9) . ?
N4_2 C4_2 1.364(10) . ?
N4_2 C3_2 1.435(10) . ?
N4_2 C6_2 1.454(10) . ?
C2_2 C3_2 1.559(10) . ?
C2_2 H2_2 1.0000 . ?
C3_2 H3_2 1.0000 . ?
C5_2 N1_3 1.43(2) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 N3_3 1.376(17) . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
O1_3 C1_3 1.221(9) . ?
O2_3 C4_3 1.221(9) . ?
N1_3 C1_3 1.357(10) . ?
N1_3 C2_3 1.370(9) . ?
N2_3 C1_3 1.384(10) . ?
N2_3 C5_3 1.407(9) . ?
N2_3 C3_3 1.486(9) . ?
N3_3 C4_3 1.364(10) . ?
N3_3 C2_3 1.464(9) . ?
N4_3 C4_3 1.361(10) . ?
N4_3 C3_3 1.421(9) . ?
N4_3 C6_3 1.450(10) . ?
C2_3 C3_3 1.561(10) . ?
C2_3 H2_3 1.0000 . ?
C3_3 H3_3 1.0000 . ?
C5_3 N1_4 1.436(15) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 N3_4 1.418(14) . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
O1_4 C1_4 1.219(9) . ?
O2_4 C4_4 1.210(9) . ?
N1_4 C1_4 1.342(10) . ?
N1_4 C2_4 1.370(9) . ?
N2_4 C1_4 1.381(10) . ?
N2_4 C5_4 1.407(10) . ?
N2_4 C3_4 1.487(9) . ?
N3_4 C4_4 1.358(10) . ?
N3_4 C2_4 1.466(9) . ?
N4_4 C4_4 1.356(10) . ?
N4_4 C3_4 1.429(9) . ?
N4_4 C6_4 1.452(10) . ?
C2_4 C3_4 1.554(10) . ?
C2_4 H2_4 1.0000 . ?
C3_4 H3_4 1.0000 . ?
C5_4 N1_5 1.48(2) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C6_4 N3_5 1.44(2) . ?
C6_4 H6A_4 0.9900 . ?
C6_4 H6B_4 0.9900 . ?
O1_5 C1_5 1.227(9) . ?
O2_5 C4_5 1.210(9) . ?
N1_5 C1_5 1.352(10) . ?
N1_5 C2_5 1.375(10) . ?
N2_5 C1_5 1.384(10) . ?
N2_5 C5_5 1.408(10) . ?
N2_5 C3_5 1.490(9) . ?
N3_5 C4_5 1.367(11) . ?
N3_5 C2_5 1.465(9) . ?
N4_5 C4_5 1.360(10) . ?
N4_5 C3_5 1.421(10) . ?
N4_5 C6_5 1.450(10) . ?
C2_5 C3_5 1.557(11) . ?
C2_5 H2_5 1.0000 . ?
C3_5 H3_5 1.0000 . ?
C5_5 N1_6 1.518(9) . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5B_5 0.9900 . ?
C6_5 N3_6 1.512(9) . ?
C6_5 H6A_5 0.9900 . ?
C6_5 H6B_5 0.9900 . ?
O1_6 C1_6 1.221(9) . ?
O2_6 C4_6 1.215(9) . ?
N1_6 C1_6 1.354(10) . ?
N1_6 C2_6 1.373(9) . ?
N2_6 C1_6 1.395(10) . ?
N2_6 C5_6 1.410(10) . ?
N2_6 C3_6 1.494(9) . ?
N3_6 C4_6 1.369(10) . ?
N3_6 C2_6 1.463(9) . ?
N4_6 C4_6 1.370(10) . ?
N4_6 C3_6 1.420(9) . ?
N4_6 C6_6 1.452(10) . ?
C2_6 C3_6 1.558(10) . ?
C2_6 H2_6 1.0000 . ?
C3_6 H3_6 1.0000 . ?
C5_6 N1_7 1.508(16) . ?
C5_6 H5A_6 0.9900 . ?
C5_6 H5B_6 0.9900 . ?
C6_6 N3_7 1.405(16) . ?
C6_6 H6A_6 0.9900 . ?
C6_6 H6B_6 0.9900 . ?
O1_7 C1_7 1.214(8) . ?
O2_7 C4_7 1.217(9) . ?
N1_7 C1_7 1.352(9) . ?
N1_7 C2_7 1.366(9) . ?
N2_7 C1_7 1.394(9) . ?
N2_7 C5_7 1.402(9) . ?
N2_7 C3_7 1.483(8) . ?
N3_7 C4_7 1.369(10) . ?
N3_7 C2_7 1.453(9) . ?
N4_7 C4_7 1.372(10) . ?
N4_7 C3_7 1.409(9) . ?
N4_7 C6_7 1.450(9) . ?
C2_7 C3_7 1.552(10) . ?
C2_7 H2_7 1.0000 . ?
C3_7 H3_7 1.0000 . ?
C5_7 H5A_7 0.9900 . ?
C5_7 H5B_7 0.9900 . ?
C6_7 H6A_7 0.9900 . ?
C6_7 H6B_7 0.9900 . ?
N1_8 C1_8 1.3900 . ?
N1_8 C5_8 1.3900 . ?
N1_8 C6_8 1.510(13) . ?
C1_8 C2_8 1.3900 . ?
C1_8 H1_8 0.9500 . ?
C2_8 C3_8 1.3900 . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.3900 . ?
C3_8 C7_8 1.520(9) . ?
C4_8 C5_8 1.3900 . ?
C4_8 H4_8 0.9500 . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6A_8 0.9800 . ?
C6_8 H6B_8 0.9800 . ?
C6_8 H6C_8 0.9800 . ?
C7_8 C8_8 1.243(13) . ?
C7_8 H7_8 0.9500 . ?
C8_8 C9_8 1.547(9) . ?
C8_8 H8_8 0.9500 . ?
C9_8 C10_8 1.3900 . ?
C9_8 C14_8 1.3900 . ?
C10_8 C11_8 1.3900 . ?
C10_8 H10_8 0.9500 . ?
C11_8 C12_8 1.3900 . ?
C11_8 H11_8 0.9500 . ?
C12_8 C13_8 1.3900 . ?
C12_8 C15_8 1.515(12) . ?
C13_8 C14_8 1.3900 . ?
C13_8 H13_8 0.9500 . ?
C14_8 H14_8 0.9500 . ?
C15_8 C16_8 1.358(16) . ?
C15_8 C31_8 1.401(14) 2_576 ?
C16_8 C31_8 1.403(14) . ?
C16_8 C17_8 1.503(12) . ?
C17_8 C18_8 1.3900 . ?
C17_8 C22_8 1.3900 . ?
C18_8 C19_8 1.3900 . ?
C18_8 H18_8 0.9500 . ?
C19_8 C20_8 1.3900 . ?
C19_8 H19_8 0.9500 . ?
C20_8 C21_8 1.3900 . ?
C20_8 C23_8 1.538(8) . ?
C21_8 C22_8 1.3900 . ?
C21_8 H21_8 0.9500 . ?
C22_8 H22_8 0.9500 . ?
C23_8 C24_8 1.33(3) . ?
C23_8 H23_8 0.9500 . ?
C24_8 C25_8 1.549(9) . ?
C24_8 H24_8 0.9500 . ?
C25_8 C26_8 1.3900 . ?
C25_8 C29_8 1.3900 . ?
C26_8 C27_8 1.3900 . ?
C26_8 H26_8 0.9500 . ?
C27_8 N2_8 1.3900 . ?
C27_8 H27_8 0.9500 . ?
N2_8 C28_8 1.3900 . ?
N2_8 C30_8 1.449(14) . ?
C28_8 C29_8 1.3900 . ?
C28_8 H28_8 0.9500 . ?
C29_8 H29_8 0.9500 . ?
C30_8 H30A_8 0.9800 . ?
C30_8 H30B_8 0.9800 . ?
C30_8 H30C_8 0.9800 . ?
C31_8 C32_8 1.511(16) . ?
C32_8 H32A_8 0.9800 . ?
C32_8 H32B_8 0.9800 . ?
C32_8 H32C_8 0.9800 . ?
I2_9 I3_9 1.539(11) . ?
I4_9 I5_9 2.268(19) . ?
I6_9 I7_9 3.033(18) 2_576 ?
I8_9 I11_9 2.60(3) . ?
I9_9 I11_9 2.77(2) 2_667 ?
I10_9 I11_9 2.62(3) . ?

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
C1_1 N1_1 C2_1 116.0(8) . . ?
C1_1 N1_1 C5_7 119.0(9) . . ?
C2_1 N1_1 C5_7 124.8(9) . . ?
C1_1 N2_1 C5_1 123.5(8) . . ?
C1_1 N2_1 C3_1 109.9(7) . . ?
C5_1 N2_1 C3_1 125.3(8) . . ?
C4_1 N3_1 C2_1 113.2(8) . . ?
C4_1 N3_1 C6_7 118.8(9) . . ?
C2_1 N3_1 C6_7 121.5(10) . . ?
C4_1 N4_1 C3_1 114.3(9) . . ?
C4_1 N4_1 C6_1 120.5(9) . . ?
C3_1 N4_1 C6_1 121.0(10) . . ?
O1_1 C1_1 N1_1 128.6(10) . . ?
O1_1 C1_1 N2_1 123.8(9) . . ?
N1_1 C1_1 N2_1 107.5(8) . . ?
N1_1 C2_1 N3_1 116.0(10) . . ?
N1_1 C2_1 C3_1 104.0(7) . . ?
N3_1 C2_1 C3_1 102.0(7) . . ?
N1_1 C2_1 H2_1 111.4 . . ?
N3_1 C2_1 H2_1 111.4 . . ?
C3_1 C2_1 H2_1 111.4 . . ?
N4_1 C3_1 N2_1 113.2(9) . . ?
N4_1 C3_1 C2_1 103.1(7) . . ?
N2_1 C3_1 C2_1 102.3(7) . . ?
N4_1 C3_1 H3_1 112.5 . . ?
N2_1 C3_1 H3_1 112.5 . . ?
C2_1 C3_1 H3_1 112.5 . . ?
O2_1 C4_1 N4_1 128.8(11) . . ?
O2_1 C4_1 N3_1 124.6(11) . . ?
N4_1 C4_1 N3_1 106.6(8) . . ?
N1_2 C5_1 N2_1 116.7(14) . . ?
N1_2 C5_1 H5A_1 108.1 . . ?
N2_1 C5_1 H5A_1 108.1 . . ?
N1_2 C5_1 H5B_1 108.1 . . ?
N2_1 C5_1 H5B_1 108.1 . . ?
H5A_1 C5_1 H5B_1 107.3 . . ?
N3_2 C6_1 N4_1 108.8(11) . . ?
N3_2 C6_1 H6A_1 109.9 . . ?
N4_1 C6_1 H6A_1 109.9 . . ?
N3_2 C6_1 H6B_1 109.9 . . ?
N4_1 C6_1 H6B_1 109.9 . . ?
H6A_1 C6_1 H6B_1 108.3 . . ?
C1_2 N1_2 C5_1 118.1(11) . . ?
C1_2 N1_2 C2_2 115.7(9) . . ?
C5_1 N1_2 C2_2 124.8(11) . . ?
C1_2 N2_2 C5_2 123.6(9) . . ?
C1_2 N2_2 C3_2 110.4(8) . . ?
C5_2 N2_2 C3_2 124.4(10) . . ?
C4_2 N3_2 C6_1 120.8(10) . . ?
C4_2 N3_2 C2_2 115.1(9) . . ?
C6_1 N3_2 C2_2 123.8(10) . . ?
C4_2 N4_2 C3_2 114.8(9) . . ?
C4_2 N4_2 C6_2 117.8(10) . . ?
C3_2 N4_2 C6_2 123.6(11) . . ?
O1_2 C1_2 N1_2 129.5(11) . . ?
O1_2 C1_2 N2_2 122.6(10) . . ?
N1_2 C1_2 N2_2 107.7(8) . . ?
N1_2 C2_2 N3_2 117.3(11) . . ?
N1_2 C2_2 C3_2 103.8(8) . . ?
N3_2 C2_2 C3_2 100.8(8) . . ?
N1_2 C2_2 H2_2 111.3 . . ?
N3_2 C2_2 H2_2 111.3 . . ?
C3_2 C2_2 H2_2 111.3 . . ?
N4_2 C3_2 N2_2 111.9(10) . . ?
N4_2 C3_2 C2_2 103.2(8) . . ?
N2_2 C3_2 C2_2 102.3(7) . . ?
N4_2 C3_2 H3_2 112.8 . . ?
N2_2 C3_2 H3_2 112.8 . . ?
C2_2 C3_2 H3_2 112.8 . . ?
O2_2 C4_2 N4_2 125.6(12) . . ?
O2_2 C4_2 N3_2 128.7(11) . . ?
N4_2 C4_2 N3_2 105.4(9) . . ?
N2_2 C5_2 N1_3 104.4(15) . . ?
N2_2 C5_2 H5A_2 110.9 . . ?
N1_3 C5_2 H5A_2 110.9 . . ?
N2_2 C5_2 H5B_2 110.9 . . ?
N1_3 C5_2 H5B_2 110.9 . . ?
H5A_2 C5_2 H5B_2 108.9 . . ?
N3_3 C6_2 N4_2 106.7(14) . . ?
N3_3 C6_2 H6A_2 110.4 . . ?
N4_2 C6_2 H6A_2 110.4 . . ?
N3_3 C6_2 H6B_2 110.4 . . ?
N4_2 C6_2 H6B_2 110.4 . . ?
H6A_2 C6_2 H6B_2 108.6 . . ?
C1_3 N1_3 C2_3 115.9(9) . . ?
C1_3 N1_3 C5_2 120.9(11) . . ?
C2_3 N1_3 C5_2 119.5(12) . . ?
C1_3 N2_3 C5_3 122.3(9) . . ?
C1_3 N2_3 C3_3 109.6(8) . . ?
C5_3 N2_3 C3_3 124.3(10) . . ?
C4_3 N3_3 C6_2 118.8(11) . . ?
C4_3 N3_3 C2_3 115.8(9) . . ?
C6_2 N3_3 C2_3 122.7(12) . . ?
C4_3 N4_3 C3_3 115.7(9) . . ?
C4_3 N4_3 C6_3 119.2(9) . . ?
C3_3 N4_3 C6_3 123.7(9) . . ?
O1_3 C1_3 N1_3 132.0(12) . . ?
O1_3 C1_3 N2_3 120.4(11) . . ?
N1_3 C1_3 N2_3 107.6(8) . . ?
N1_3 C2_3 N3_3 117.7(11) . . ?
N1_3 C2_3 C3_3 103.4(8) . . ?
N3_3 C2_3 C3_3 100.2(8) . . ?
N1_3 C2_3 H2_3 111.5 . . ?
N3_3 C2_3 H2_3 111.5 . . ?
C3_3 C2_3 H2_3 111.5 . . ?
N4_3 C3_3 N2_3 111.8(10) . . ?
N4_3 C3_3 C2_3 103.6(7) . . ?
N2_3 C3_3 C2_3 102.6(8) . . ?
N4_3 C3_3 H3_3 112.7 . . ?
N2_3 C3_3 H3_3 112.7 . . ?
C2_3 C3_3 H3_3 112.7 . . ?
O2_3 C4_3 N4_3 127.9(11) . . ?
O2_3 C4_3 N3_3 127.5(11) . . ?
N4_3 C4_3 N3_3 104.6(8) . . ?
N2_3 C5_3 N1_4 114.8(14) . . ?
N2_3 C5_3 H5A_3 108.6 . . ?
N1_4 C5_3 H5A_3 108.6 . . ?
N2_3 C5_3 H5B_3 108.6 . . ?
N1_4 C5_3 H5B_3 108.6 . . ?
H5A_3 C5_3 H5B_3 107.5 . . ?
N3_4 C6_3 N4_3 116.2(14) . . ?
N3_4 C6_3 H6A_3 108.2 . . ?
N4_3 C6_3 H6A_3 108.2 . . ?
N3_4 C6_3 H6B_3 108.2 . . ?
N4_3 C6_3 H6B_3 108.2 . . ?
H6A_3 C6_3 H6B_3 107.4 . . ?
C1_4 N1_4 C2_4 117.2(10) . . ?
C1_4 N1_4 C5_3 118.1(11) . . ?
C2_4 N1_4 C5_3 123.6(12) . . ?
C1_4 N2_4 C5_4 122.5(9) . . ?
C1_4 N2_4 C3_4 109.8(9) . . ?
C5_4 N2_4 C3_4 125.1(11) . . ?
C4_4 N3_4 C6_3 121.8(9) . . ?
C4_4 N3_4 C2_4 114.6(9) . . ?
C6_3 N3_4 C2_4 120.4(10) . . ?
C4_4 N4_4 C3_4 115.3(9) . . ?
C4_4 N4_4 C6_4 121.9(10) . . ?
C3_4 N4_4 C6_4 121.7(10) . . ?
O1_4 C1_4 N1_4 131.1(13) . . ?
O1_4 C1_4 N2_4 121.8(12) . . ?
N1_4 C1_4 N2_4 107.1(8) . . ?
N1_4 C2_4 N3_4 116.7(10) . . ?
N1_4 C2_4 C3_4 102.7(8) . . ?
N3_4 C2_4 C3_4 101.0(8) . . ?
N1_4 C2_4 H2_4 111.8 . . ?
N3_4 C2_4 H2_4 111.8 . . ?
C3_4 C2_4 H2_4 111.8 . . ?
N4_4 C3_4 N2_4 112.2(10) . . ?
N4_4 C3_4 C2_4 102.8(8) . . ?
N2_4 C3_4 C2_4 102.9(8) . . ?
N4_4 C3_4 H3_4 112.7 . . ?
N2_4 C3_4 H3_4 112.7 . . ?
C2_4 C3_4 H3_4 112.7 . . ?
O2_4 C4_4 N4_4 130.0(12) . . ?
O2_4 C4_4 N3_4 124.7(11) . . ?
N4_4 C4_4 N3_4 104.9(8) . . ?
N2_4 C5_4 N1_5 119.2(19) . . ?
N2_4 C5_4 H5A_4 107.5 . . ?
N1_5 C5_4 H5A_4 107.5 . . ?
N2_4 C5_4 H5B_4 107.5 . . ?
N1_5 C5_4 H5B_4 107.5 . . ?
H5A_4 C5_4 H5B_4 107.0 . . ?
N3_5 C6_4 N4_4 120.6(18) . . ?
N3_5 C6_4 H6A_4 107.2 . . ?
N4_4 C6_4 H6A_4 107.2 . . ?
N3_5 C6_4 H6B_4 107.2 . . ?
N4_4 C6_4 H6B_4 107.2 . . ?
H6A_4 C6_4 H6B_4 106.8 . . ?
C1_5 N1_5 C2_5 115.9(10) . . ?
C1_5 N1_5 C5_4 122.4(12) . . ?
C2_5 N1_5 C5_4 121.1(14) . . ?
C1_5 N2_5 C5_5 124.2(10) . . ?
C1_5 N2_5 C3_5 109.7(9) . . ?
C5_5 N2_5 C3_5 125.7(11) . . ?
C4_5 N3_5 C6_4 121.9(10) . . ?
C4_5 N3_5 C2_5 113.9(9) . . ?
C6_4 N3_5 C2_5 123.9(12) . . ?
C4_5 N4_5 C3_5 114.8(9) . . ?
C4_5 N4_5 C6_5 120.8(10) . . ?
C3_5 N4_5 C6_5 124.0(11) . . ?
O1_5 C1_5 N1_5 129.4(13) . . ?
O1_5 C1_5 N2_5 122.6(12) . . ?
N1_5 C1_5 N2_5 108.0(9) . . ?
N1_5 C2_5 N3_5 116.5(12) . . ?
N1_5 C2_5 C3_5 103.5(9) . . ?
N3_5 C2_5 C3_5 101.3(8) . . ?
N1_5 C2_5 H2_5 111.6 . . ?
N3_5 C2_5 H2_5 111.6 . . ?
C3_5 C2_5 H2_5 111.6 . . ?
N4_5 C3_5 N2_5 113.5(11) . . ?
N4_5 C3_5 C2_5 103.5(8) . . ?
N2_5 C3_5 C2_5 102.8(8) . . ?
N4_5 C3_5 H3_5 112.1 . . ?
N2_5 C3_5 H3_5 112.1 . . ?
C2_5 C3_5 H3_5 112.1 . . ?
O2_5 C4_5 N4_5 128.9(13) . . ?
O2_5 C4_5 N3_5 124.7(12) . . ?
N4_5 C4_5 N3_5 106.2(9) . . ?
N2_5 C5_5 N1_6 124.3(18) . . ?
N2_5 C5_5 H5A_5 106.3 . . ?
N1_6 C5_5 H5A_5 106.3 . . ?
N2_5 C5_5 H5B_5 106.3 . . ?
N1_6 C5_5 H5B_5 106.3 . . ?
H5A_5 C5_5 H5B_5 106.4 . . ?
N4_5 C6_5 N3_6 124.5(17) . . ?
N4_5 C6_5 H6A_5 106.2 . . ?
N3_6 C6_5 H6A_5 106.2 . . ?
N4_5 C6_5 H6B_5 106.2 . . ?
N3_6 C6_5 H6B_5 106.2 . . ?
H6A_5 C6_5 H6B_5 106.4 . . ?
C1_6 N1_6 C2_6 115.4(10) . . ?
C1_6 N1_6 C5_5 117.7(12) . . ?
C2_6 N1_6 C5_5 126.2(12) . . ?
C1_6 N2_6 C5_6 122.2(10) . . ?
C1_6 N2_6 C3_6 109.6(8) . . ?
C5_6 N2_6 C3_6 123.7(11) . . ?
C4_6 N3_6 C2_6 113.5(9) . . ?
C4_6 N3_6 C6_5 122.8(11) . . ?
C2_6 N3_6 C6_5 122.2(12) . . ?
C4_6 N4_6 C3_6 114.5(9) . . ?
C4_6 N4_6 C6_6 119.9(9) . . ?
C3_6 N4_6 C6_6 124.5(10) . . ?
O1_6 C1_6 N1_6 130.8(12) . . ?
O1_6 C1_6 N2_6 120.8(11) . . ?
N1_6 C1_6 N2_6 107.8(9) . . ?
N1_6 C2_6 N3_6 118.3(12) . . ?
N1_6 C2_6 C3_6 104.1(8) . . ?
N3_6 C2_6 C3_6 101.6(8) . . ?
N1_6 C2_6 H2_6 110.7 . . ?
N3_6 C2_6 H2_6 110.7 . . ?
C3_6 C2_6 H2_6 110.7 . . ?
N4_6 C3_6 N2_6 112.7(10) . . ?
N4_6 C3_6 C2_6 103.6(8) . . ?
N2_6 C3_6 C2_6 102.0(8) . . ?
N4_6 C3_6 H3_6 112.6 . . ?
N2_6 C3_6 H3_6 112.6 . . ?
C2_6 C3_6 H3_6 112.6 . . ?
O2_6 C4_6 N3_6 126.4(12) . . ?
O2_6 C4_6 N4_6 126.7(13) . . ?
N3_6 C4_6 N4_6 106.0(9) . . ?
N2_6 C5_6 N1_7 113.3(13) . . ?
N2_6 C5_6 H5A_6 108.9 . . ?
N1_7 C5_6 H5A_6 108.9 . . ?
N2_6 C5_6 H5B_6 108.9 . . ?
N1_7 C5_6 H5B_6 108.9 . . ?
H5A_6 C5_6 H5B_6 107.7 . . ?
N3_7 C6_6 N4_6 116.4(14) . . ?
N3_7 C6_6 H6A_6 108.2 . . ?
N4_6 C6_6 H6A_6 108.2 . . ?
N3_7 C6_6 H6B_6 108.2 . . ?
N4_6 C6_6 H6B_6 108.2 . . ?
H6A_6 C6_6 H6B_6 107.3 . . ?
C1_7 N1_7 C2_7 115.3(9) . . ?
C1_7 N1_7 C5_6 118.1(9) . . ?
C2_7 N1_7 C5_6 126.3(10) . . ?
C1_7 N2_7 C5_7 123.5(8) . . ?
C1_7 N2_7 C3_7 109.4(7) . . ?
C5_7 N2_7 C3_7 125.2(9) . . ?
C4_7 N3_7 C6_6 120.9(10) . . ?
C4_7 N3_7 C2_7 113.7(8) . . ?
C6_6 N3_7 C2_7 124.4(10) . . ?
C4_7 N4_7 C3_7 114.3(9) . . ?
C4_7 N4_7 C6_7 118.7(9) . . ?
C3_7 N4_7 C6_7 125.8(9) . . ?
O1_7 C1_7 N1_7 129.5(11) . . ?
O1_7 C1_7 N2_7 122.3(10) . . ?
N1_7 C1_7 N2_7 108.1(8) . . ?
N1_7 C2_7 N3_7 118.6(10) . . ?
N1_7 C2_7 C3_7 104.5(7) . . ?
N3_7 C2_7 C3_7 101.8(7) . . ?
N1_7 C2_7 H2_7 110.4 . . ?
N3_7 C2_7 H2_7 110.4 . . ?
C3_7 C2_7 H2_7 110.4 . . ?
N4_7 C3_7 N2_7 113.9(9) . . ?
N4_7 C3_7 C2_7 104.0(7) . . ?
N2_7 C3_7 C2_7 102.6(7) . . ?
N4_7 C3_7 H3_7 111.9 . . ?
N2_7 C3_7 H3_7 111.9 . . ?
C2_7 C3_7 H3_7 111.9 . . ?
O2_7 C4_7 N3_7 126.0(11) . . ?
O2_7 C4_7 N4_7 127.9(11) . . ?
N3_7 C4_7 N4_7 106.1(8) . . ?
N1_1 C5_7 N2_7 119.3(13) . . ?
N1_1 C5_7 H5A_7 107.5 . . ?
N2_7 C5_7 H5A_7 107.5 . . ?
N1_1 C5_7 H5B_7 107.5 . . ?
N2_7 C5_7 H5B_7 107.5 . . ?
H5A_7 C5_7 H5B_7 107.0 . . ?
N4_7 C6_7 N3_1 108.7(10) . . ?
N4_7 C6_7 H6A_7 109.9 . . ?
N3_1 C6_7 H6A_7 109.9 . . ?
N4_7 C6_7 H6B_7 109.9 . . ?
N3_1 C6_7 H6B_7 109.9 . . ?
H6A_7 C6_7 H6B_7 108.3 . . ?
C1_8 N1_8 C5_8 120.0 . . ?
C1_8 N1_8 C6_8 122.7(13) . . ?
C5_8 N1_8 C6_8 117.3(13) . . ?
N1_8 C1_8 C2_8 120.0 . . ?
N1_8 C1_8 H1_8 120.0 . . ?
C2_8 C1_8 H1_8 120.0 . . ?
C3_8 C2_8 C1_8 120.0 . . ?
C3_8 C2_8 H2_8 120.0 . . ?
C1_8 C2_8 H2_8 120.0 . . ?
C4_8 C3_8 C2_8 120.0 . . ?
C4_8 C3_8 C7_8 111.2(12) . . ?
C2_8 C3_8 C7_8 128.8(12) . . ?
C3_8 C4_8 C5_8 120.0 . . ?
C3_8 C4_8 H4_8 120.0 . . ?
C5_8 C4_8 H4_8 120.0 . . ?
C4_8 C5_8 N1_8 120.0 . . ?
C4_8 C5_8 H5_8 120.0 . . ?
N1_8 C5_8 H5_8 120.0 . . ?
N1_8 C6_8 H6A_8 109.5 . . ?
N1_8 C6_8 H6B_8 109.5 . . ?
H6A_8 C6_8 H6B_8 109.5 . . ?
N1_8 C6_8 H6C_8 109.5 . . ?
H6A_8 C6_8 H6C_8 109.5 . . ?
H6B_8 C6_8 H6C_8 109.5 . . ?
C8_8 C7_8 C3_8 114.9(13) . . ?
C8_8 C7_8 H7_8 122.6 . . ?
C3_8 C7_8 H7_8 122.6 . . ?
C7_8 C8_8 C9_8 116.9(12) . . ?
C7_8 C8_8 H8_8 121.6 . . ?
C9_8 C8_8 H8_8 121.6 . . ?
C10_8 C9_8 C14_8 120.0 . . ?
C10_8 C9_8 C8_8 111.0(9) . . ?
C14_8 C9_8 C8_8 128.7(9) . . ?
C9_8 C10_8 C11_8 120.0 . . ?
C9_8 C10_8 H10_8 120.0 . . ?
C11_8 C10_8 H10_8 120.0 . . ?
C12_8 C11_8 C10_8 120.0 . . ?
C12_8 C11_8 H11_8 120.0 . . ?
C10_8 C11_8 H11_8 120.0 . . ?
C13_8 C12_8 C11_8 120.0 . . ?
C13_8 C12_8 C15_8 118.3(7) . . ?
C11_8 C12_8 C15_8 121.2(8) . . ?
C14_8 C13_8 C12_8 120.0 . . ?
C14_8 C13_8 H13_8 120.0 . . ?
C12_8 C13_8 H13_8 120.0 . . ?
C13_8 C14_8 C9_8 120.0 . . ?
C13_8 C14_8 H14_8 120.0 . . ?
C9_8 C14_8 H14_8 120.0 . . ?
C16_8 C15_8 C31_8 120.2(11) . 2_576 ?
C16_8 C15_8 C12_8 122.0(10) . . ?
C31_8 C15_8 C12_8 117.8(12) 2_576 . ?
C15_8 C16_8 C31_8 120.5(11) . . ?
C15_8 C16_8 C17_8 119.9(10) . . ?
C31_8 C16_8 C17_8 119.6(12) . . ?
C18_8 C17_8 C22_8 120.0 . . ?
C18_8 C17_8 C16_8 121.0(8) . . ?
C22_8 C17_8 C16_8 118.8(8) . . ?
C17_8 C18_8 C19_8 120.0 . . ?
C17_8 C18_8 H18_8 120.0 . . ?
C19_8 C18_8 H18_8 120.0 . . ?
C18_8 C19_8 C20_8 120.0 . . ?
C18_8 C19_8 H19_8 120.0 . . ?
C20_8 C19_8 H19_8 120.0 . . ?
C21_8 C20_8 C19_8 120.0 . . ?
C21_8 C20_8 C23_8 126.3(11) . . ?
C19_8 C20_8 C23_8 113.7(11) . . ?
C20_8 C21_8 C22_8 120.0 . . ?
C20_8 C21_8 H21_8 120.0 . . ?
C22_8 C21_8 H21_8 120.0 . . ?
C21_8 C22_8 C17_8 120.0 . . ?
C21_8 C22_8 H22_8 120.0 . . ?
C17_8 C22_8 H22_8 120.0 . . ?
C24_8 C23_8 C20_8 120.4(16) . . ?
C24_8 C23_8 H23_8 119.8 . . ?
C20_8 C23_8 H23_8 119.8 . . ?
C23_8 C24_8 C25_8 118.6(17) . . ?
C23_8 C24_8 H24_8 120.7 . . ?
C25_8 C24_8 H24_8 120.7 . . ?
C26_8 C25_8 C29_8 120.0 . . ?
C26_8 C25_8 C24_8 126.8(13) . . ?
C29_8 C25_8 C24_8 113.2(13) . . ?
C27_8 C26_8 C25_8 120.0 . . ?
C27_8 C26_8 H26_8 120.0 . . ?
C25_8 C26_8 H26_8 120.0 . . ?
N2_8 C27_8 C26_8 120.0 . . ?
N2_8 C27_8 H27_8 120.0 . . ?
C26_8 C27_8 H27_8 120.0 . . ?
C27_8 N2_8 C28_8 120.0 . . ?
C27_8 N2_8 C30_8 127.6(15) . . ?
C28_8 N2_8 C30_8 112.0(15) . . ?
N2_8 C28_8 C29_8 120.0 . . ?
N2_8 C28_8 H28_8 120.0 . . ?
C29_8 C28_8 H28_8 120.0 . . ?
C28_8 C29_8 C25_8 120.0 . . ?
C28_8 C29_8 H29_8 120.0 . . ?
C25_8 C29_8 H29_8 120.0 . . ?
N2_8 C30_8 H30A_8 109.5 . . ?
N2_8 C30_8 H30B_8 109.5 . . ?
H30A_8 C30_8 H30B_8 109.5 . . ?
N2_8 C30_8 H30C_8 109.5 . . ?
H30A_8 C30_8 H30C_8 109.5 . . ?
H30B_8 C30_8 H30C_8 109.5 . . ?
C15_8 C31_8 C16_8 119.2(12) 2_576 . ?
C15_8 C31_8 C32_8 121.4(11) 2_576 . ?
C16_8 C31_8 C32_8 119.0(11) . . ?
C31_8 C32_8 H32A_8 109.5 . . ?
C31_8 C32_8 H32B_8 109.5 . . ?
H32A_8 C32_8 H32B_8 109.5 . . ?
C31_8 C32_8 H32C_8 109.5 . . ?
H32A_8 C32_8 H32C_8 109.5 . . ?
H32B_8 C32_8 H32C_8 109.5 . . ?
I8_9 I11_9 I10_9 126.7(10) . . ?
I8_9 I11_9 I9_9 110.0(10) . 2_667 ?
I10_9 I11_9 I9_9 97.1(8) . 2_667 ?

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
C2_1 N1_1 C1_1 O1_1 -179.9(14) . . . . ?
C5_7 N1_1 C1_1 O1_1 -5(2) . . . . ?
C2_1 N1_1 C1_1 N2_1 1.8(17) . . . . ?
C5_7 N1_1 C1_1 N2_1 176.6(12) . . . . ?
C5_1 N2_1 C1_1 O1_1 10(2) . . . . ?
C3_1 N2_1 C1_1 O1_1 177.8(13) . . . . ?
C5_1 N2_1 C1_1 N1_1 -171.5(14) . . . . ?
C3_1 N2_1 C1_1 N1_1 -3.8(16) . . . . ?
C1_1 N1_1 C2_1 N3_1 -110.3(12) . . . . ?
C5_7 N1_1 C2_1 N3_1 75.2(15) . . . . ?
C1_1 N1_1 C2_1 C3_1 0.9(14) . . . . ?
C5_7 N1_1 C2_1 C3_1 -173.6(12) . . . . ?
C4_1 N3_1 C2_1 N1_1 117.3(13) . . . . ?
C6_7 N3_1 C2_1 N1_1 -91.3(13) . . . . ?
C4_1 N3_1 C2_1 C3_1 4.9(14) . . . . ?
C6_7 N3_1 C2_1 C3_1 156.4(10) . . . . ?
C4_1 N4_1 C3_1 N2_1 -115.4(11) . . . . ?
C6_1 N4_1 C3_1 N2_1 87.5(13) . . . . ?
C4_1 N4_1 C3_1 C2_1 -5.6(13) . . . . ?
C6_1 N4_1 C3_1 C2_1 -162.7(11) . . . . ?
C1_1 N2_1 C3_1 N4_1 114.5(12) . . . . ?
C5_1 N2_1 C3_1 N4_1 -78.1(16) . . . . ?
C1_1 N2_1 C3_1 C2_1 4.2(13) . . . . ?
C5_1 N2_1 C3_1 C2_1 171.6(14) . . . . ?
N1_1 C2_1 C3_1 N4_1 -120.7(10) . . . . ?
N3_1 C2_1 C3_1 N4_1 0.4(10) . . . . ?
N1_1 C2_1 C3_1 N2_1 -3.0(11) . . . . ?
N3_1 C2_1 C3_1 N2_1 118.1(9) . . . . ?
C3_1 N4_1 C4_1 O2_1 -169.0(15) . . . . ?
C6_1 N4_1 C4_1 O2_1 -12(2) . . . . ?
C3_1 N4_1 C4_1 N3_1 8.8(17) . . . . ?
C6_1 N4_1 C4_1 N3_1 166.0(12) . . . . ?
C2_1 N3_1 C4_1 O2_1 169.5(13) . . . . ?
C6_7 N3_1 C4_1 O2_1 17(2) . . . . ?
C2_1 N3_1 C4_1 N4_1 -8.4(17) . . . . ?
C6_7 N3_1 C4_1 N4_1 -160.7(11) . . . . ?
C1_1 N2_1 C5_1 N1_2 -116.2(15) . . . . ?
C3_1 N2_1 C5_1 N1_2 78.0(18) . . . . ?
C4_1 N4_1 C6_1 N3_2 114.4(14) . . . . ?
C3_1 N4_1 C6_1 N3_2 -89.9(14) . . . . ?
N2_1 C5_1 N1_2 C1_2 112.5(14) . . . . ?
N2_1 C5_1 N1_2 C2_2 -81.6(18) . . . . ?
N4_1 C6_1 N3_2 C4_2 -104.0(19) . . . . ?
N4_1 C6_1 N3_2 C2_2 82.8(16) . . . . ?
C5_1 N1_2 C1_2 O1_2 -7(3) . . . . ?
C2_2 N1_2 C1_2 O1_2 -174.3(15) . . . . ?
C5_1 N1_2 C1_2 N2_2 168.6(14) . . . . ?
C2_2 N1_2 C1_2 N2_2 1.4(19) . . . . ?
C5_2 N2_2 C1_2 O1_2 11(3) . . . . ?
C3_2 N2_2 C1_2 O1_2 176.5(13) . . . . ?
C5_2 N2_2 C1_2 N1_2 -165.2(16) . . . . ?
C3_2 N2_2 C1_2 N1_2 0.4(19) . . . . ?
C1_2 N1_2 C2_2 N3_2 -112.7(13) . . . . ?
C5_1 N1_2 C2_2 N3_2 81.1(16) . . . . ?
C1_2 N1_2 C2_2 C3_2 -2.5(15) . . . . ?
C5_1 N1_2 C2_2 C3_2 -168.8(13) . . . . ?
C4_2 N3_2 C2_2 N1_2 105.5(18) . . . . ?
C6_1 N3_2 C2_2 N1_2 -80.9(16) . . . . ?
C4_2 N3_2 C2_2 C3_2 -6.4(18) . . . . ?
C6_1 N3_2 C2_2 C3_2 167.2(13) . . . . ?
C4_2 N4_2 C3_2 N2_2 -117.3(14) . . . . ?
C6_2 N4_2 C3_2 N2_2 85.5(16) . . . . ?
C4_2 N4_2 C3_2 C2_2 -7.9(16) . . . . ?
C6_2 N4_2 C3_2 C2_2 -165.2(14) . . . . ?
C1_2 N2_2 C3_2 N4_2 108.1(15) . . . . ?
C5_2 N2_2 C3_2 N4_2 -86.4(18) . . . . ?
C1_2 N2_2 C3_2 C2_2 -1.8(16) . . . . ?
C5_2 N2_2 C3_2 C2_2 163.7(16) . . . . ?
N1_2 C2_2 C3_2 N4_2 -114.0(11) . . . . ?
N3_2 C2_2 C3_2 N4_2 7.9(12) . . . . ?
N1_2 C2_2 C3_2 N2_2 2.4(12) . . . . ?
N3_2 C2_2 C3_2 N2_2 124.3(10) . . . . ?
C3_2 N4_2 C4_2 O2_2 -169.7(19) . . . . ?
C6_2 N4_2 C4_2 O2_2 -11(3) . . . . ?
C3_2 N4_2 C4_2 N3_2 4(2) . . . . ?
C6_2 N4_2 C4_2 N3_2 162.8(16) . . . . ?
C6_1 N3_2 C4_2 O2_2 2(4) . . . . ?
C2_2 N3_2 C4_2 O2_2 175.5(19) . . . . ?
C6_1 N3_2 C4_2 N4_2 -171.9(12) . . . . ?
C2_2 N3_2 C4_2 N4_2 2(2) . . . . ?
C1_2 N2_2 C5_2 N1_3 -106.9(19) . . . . ?
C3_2 N2_2 C5_2 N1_3 89.4(18) . . . . ?
C4_2 N4_2 C6_2 N3_3 115.0(17) . . . . ?
C3_2 N4_2 C6_2 N3_3 -88.4(18) . . . . ?
N2_2 C5_2 N1_3 C1_3 112.8(16) . . . . ?
N2_2 C5_2 N1_3 C2_3 -89.5(15) . . . . ?
N4_2 C6_2 N3_3 C4_3 -117.4(18) . . . . ?
N4_2 C6_2 N3_3 C2_3 82.3(18) . . . . ?
C2_3 N1_3 C1_3 O1_3 -176(2) . . . . ?
C5_2 N1_3 C1_3 O1_3 -18(3) . . . . ?
C2_3 N1_3 C1_3 N2_3 7(2) . . . . ?
C5_2 N1_3 C1_3 N2_3 165.0(15) . . . . ?
C5_3 N2_3 C1_3 O1_3 14(3) . . . . ?
C3_3 N2_3 C1_3 O1_3 173.1(16) . . . . ?
C5_3 N2_3 C1_3 N1_3 -168.1(15) . . . . ?
C3_3 N2_3 C1_3 N1_3 -9(2) . . . . ?
C1_3 N1_3 C2_3 N3_3 -110.4(15) . . . . ?
C5_2 N1_3 C2_3 N3_3 90.8(15) . . . . ?
C1_3 N1_3 C2_3 C3_3 -1.0(17) . . . . ?
C5_2 N1_3 C2_3 C3_3 -159.8(12) . . . . ?
C4_3 N3_3 C2_3 N1_3 112.1(17) . . . . ?
C6_2 N3_3 C2_3 N1_3 -87.0(18) . . . . ?
C4_3 N3_3 C2_3 C3_3 0.9(18) . . . . ?
C6_2 N3_3 C2_3 C3_3 161.8(14) . . . . ?
C4_3 N4_3 C3_3 N2_3 -112.6(13) . . . . ?
C6_3 N4_3 C3_3 N2_3 81.2(16) . . . . ?
C4_3 N4_3 C3_3 C2_3 -2.8(15) . . . . ?
C6_3 N4_3 C3_3 C2_3 -169.0(14) . . . . ?
C1_3 N2_3 C3_3 N4_3 118.9(15) . . . . ?
C5_3 N2_3 C3_3 N4_3 -82.9(16) . . . . ?
C1_3 N2_3 C3_3 C2_3 8.5(16) . . . . ?
C5_3 N2_3 C3_3 C2_3 166.7(14) . . . . ?
N1_3 C2_3 C3_3 N4_3 -120.9(11) . . . . ?
N3_3 C2_3 C3_3 N4_3 1.0(12) . . . . ?
N1_3 C2_3 C3_3 N2_3 -4.5(12) . . . . ?
N3_3 C2_3 C3_3 N2_3 117.5(11) . . . . ?
C3_3 N4_3 C4_3 O2_3 -175.8(15) . . . . ?
C6_3 N4_3 C4_3 O2_3 -9(3) . . . . ?
C3_3 N4_3 C4_3 N3_3 3(2) . . . . ?
C6_3 N4_3 C4_3 N3_3 170.2(16) . . . . ?
C6_2 N3_3 C4_3 O2_3 15(3) . . . . ?
C2_3 N3_3 C4_3 O2_3 176.6(14) . . . . ?
C6_2 N3_3 C4_3 N4_3 -164.2(14) . . . . ?
C2_3 N3_3 C4_3 N4_3 -3(2) . . . . ?
C1_3 N2_3 C5_3 N1_4 -121.3(19) . . . . ?
C3_3 N2_3 C5_3 N1_4 83(2) . . . . ?
C4_3 N4_3 C6_3 N3_4 109.3(15) . . . . ?
C3_3 N4_3 C6_3 N3_4 -84.9(18) . . . . ?
N2_3 C5_3 N1_4 C1_4 110.2(15) . . . . ?
N2_3 C5_3 N1_4 C2_4 -81.6(18) . . . . ?
N4_3 C6_3 N3_4 C4_4 -120.3(17) . . . . ?
N4_3 C6_3 N3_4 C2_4 80.9(17) . . . . ?
C2_4 N1_4 C1_4 O1_4 179.3(15) . . . . ?
C5_3 N1_4 C1_4 O1_4 -12(3) . . . . ?
C2_4 N1_4 C1_4 N2_4 2.3(19) . . . . ?
C5_3 N1_4 C1_4 N2_4 171.3(14) . . . . ?
C5_4 N2_4 C1_4 O1_4 15(3) . . . . ?
C3_4 N2_4 C1_4 O1_4 177.7(12) . . . . ?
C5_4 N2_4 C1_4 N1_4 -167.5(16) . . . . ?
C3_4 N2_4 C1_4 N1_4 -5.0(18) . . . . ?
C1_4 N1_4 C2_4 N3_4 -108.2(14) . . . . ?
C5_3 N1_4 C2_4 N3_4 83.5(16) . . . . ?
C1_4 N1_4 C2_4 C3_4 1.2(15) . . . . ?
C5_3 N1_4 C2_4 C3_4 -167.1(12) . . . . ?
C4_4 N3_4 C2_4 N1_4 117.5(15) . . . . ?
C6_3 N3_4 C2_4 N1_4 -82.3(16) . . . . ?
C4_4 N3_4 C2_4 C3_4 7.1(16) . . . . ?
C6_3 N3_4 C2_4 C3_4 167.4(13) . . . . ?
C4_4 N4_4 C3_4 N2_4 -117.5(14) . . . . ?
C6_4 N4_4 C3_4 N2_4 74.2(18) . . . . ?
C4_4 N4_4 C3_4 C2_4 -7.7(16) . . . . ?
C6_4 N4_4 C3_4 C2_4 -175.9(16) . . . . ?
C1_4 N2_4 C3_4 N4_4 115.3(14) . . . . ?
C5_4 N2_4 C3_4 N4_4 -82.7(18) . . . . ?
C1_4 N2_4 C3_4 C2_4 5.5(15) . . . . ?
C5_4 N2_4 C3_4 C2_4 167.4(16) . . . . ?
N1_4 C2_4 C3_4 N4_4 -120.6(10) . . . . ?
N3_4 C2_4 C3_4 N4_4 0.3(12) . . . . ?
N1_4 C2_4 C3_4 N2_4 -3.9(11) . . . . ?
N3_4 C2_4 C3_4 N2_4 116.9(10) . . . . ?
C3_4 N4_4 C4_4 O2_4 -175.3(16) . . . . ?
C6_4 N4_4 C4_4 O2_4 -7(3) . . . . ?
C3_4 N4_4 C4_4 N3_4 12(2) . . . . ?
C6_4 N4_4 C4_4 N3_4 -179.7(17) . . . . ?
C6_3 N3_4 C4_4 O2_4 15(3) . . . . ?
C2_4 N3_4 C4_4 O2_4 175.1(14) . . . . ?
C6_3 N3_4 C4_4 N4_4 -171.7(13) . . . . ?
C2_4 N3_4 C4_4 N4_4 -12(2) . . . . ?
C1_4 N2_4 C5_4 N1_5 -112.5(19) . . . . ?
C3_4 N2_4 C5_4 N1_5 88(2) . . . . ?
C4_4 N4_4 C6_4 N3_5 112.0(17) . . . . ?
C3_4 N4_4 C6_4 N3_5 -81(2) . . . . ?
N2_4 C5_4 N1_5 C1_5 110(2) . . . . ?
N2_4 C5_4 N1_5 C2_5 -79(2) . . . . ?
N4_4 C6_4 N3_5 C4_5 -103(2) . . . . ?
N4_4 C6_4 N3_5 C2_5 83(2) . . . . ?
C2_5 N1_5 C1_5 O1_5 -175(2) . . . . ?
C5_4 N1_5 C1_5 O1_5 -3(5) . . . . ?
C2_5 N1_5 C1_5 N2_5 4(3) . . . . ?
C5_4 N1_5 C1_5 N2_5 175(2) . . . . ?
C5_5 N2_5 C1_5 O1_5 4(5) . . . . ?
C3_5 N2_5 C1_5 O1_5 177(2) . . . . ?
C5_5 N2_5 C1_5 N1_5 -174.2(19) . . . . ?
C3_5 N2_5 C1_5 N1_5 -1(3) . . . . ?
C1_5 N1_5 C2_5 N3_5 -114(2) . . . . ?
C5_4 N1_5 C2_5 N3_5 74(2) . . . . ?
C1_5 N1_5 C2_5 C3_5 -4(2) . . . . ?
C5_4 N1_5 C2_5 C3_5 -175.5(17) . . . . ?
C4_5 N3_5 C2_5 N1_5 106.2(18) . . . . ?
C6_4 N3_5 C2_5 N1_5 -80(2) . . . . ?
C4_5 N3_5 C2_5 C3_5 -5.2(19) . . . . ?
C6_4 N3_5 C2_5 C3_5 169.0(17) . . . . ?
C4_5 N4_5 C3_5 N2_5 -115.8(17) . . . . ?
C6_5 N4_5 C3_5 N2_5 72(2) . . . . ?
C4_5 N4_5 C3_5 C2_5 -5.1(19) . . . . ?
C6_5 N4_5 C3_5 C2_5 -177.4(17) . . . . ?
C1_5 N2_5 C3_5 N4_5 110(2) . . . . ?
C5_5 N2_5 C3_5 N4_5 -77(2) . . . . ?
C1_5 N2_5 C3_5 C2_5 -1(2) . . . . ?
C5_5 N2_5 C3_5 C2_5 171.7(19) . . . . ?
N1_5 C2_5 C3_5 N4_5 -115.4(13) . . . . ?
N3_5 C2_5 C3_5 N4_5 5.7(14) . . . . ?
N1_5 C2_5 C3_5 N2_5 3.1(14) . . . . ?
N3_5 C2_5 C3_5 N2_5 124.2(12) . . . . ?
C3_5 N4_5 C4_5 O2_5 -172.1(17) . . . . ?
C6_5 N4_5 C4_5 O2_5 0(4) . . . . ?
C3_5 N4_5 C4_5 N3_5 2(2) . . . . ?
C6_5 N4_5 C4_5 N3_5 174.6(17) . . . . ?
C6_4 N3_5 C4_5 O2_5 3(3) . . . . ?
C2_5 N3_5 C4_5 O2_5 176.9(16) . . . . ?
C6_4 N3_5 C4_5 N4_5 -171.9(17) . . . . ?
C2_5 N3_5 C4_5 N4_5 2(2) . . . . ?
C1_5 N2_5 C5_5 N1_6 -108(3) . . . . ?
C3_5 N2_5 C5_5 N1_6 80(3) . . . . ?
C4_5 N4_5 C6_5 N3_6 108(2) . . . . ?
C3_5 N4_5 C6_5 N3_6 -80(2) . . . . ?
N2_5 C5_5 N1_6 C1_6 99(2) . . . . ?
N2_5 C5_5 N1_6 C2_6 -71(2) . . . . ?
N4_5 C6_5 N3_6 C4_6 -115(2) . . . . ?
N4_5 C6_5 N3_6 C2_6 80(2) . . . . ?
C2_6 N1_6 C1_6 O1_6 -175(2) . . . . ?
C5_5 N1_6 C1_6 O1_6 14(4) . . . . ?
C2_6 N1_6 C1_6 N2_6 -4(3) . . . . ?
C5_5 N1_6 C1_6 N2_6 -175.0(15) . . . . ?
C5_6 N2_6 C1_6 O1_6 12(3) . . . . ?
C3_6 N2_6 C1_6 O1_6 168.6(19) . . . . ?
C5_6 N2_6 C1_6 N1_6 -160.3(18) . . . . ?
C3_6 N2_6 C1_6 N1_6 -3(2) . . . . ?
C1_6 N1_6 C2_6 N3_6 -103.0(19) . . . . ?
C5_5 N1_6 C2_6 N3_6 67(2) . . . . ?
C1_6 N1_6 C2_6 C3_6 9(2) . . . . ?
C5_5 N1_6 C2_6 C3_6 179.1(16) . . . . ?
C4_6 N3_6 C2_6 N1_6 121.3(16) . . . . ?
C6_5 N3_6 C2_6 N1_6 -72.2(17) . . . . ?
C4_6 N3_6 C2_6 C3_6 8.1(18) . . . . ?
C6_5 N3_6 C2_6 C3_6 174.6(13) . . . . ?
C4_6 N4_6 C3_6 N2_6 -111.3(17) . . . . ?
C6_6 N4_6 C3_6 N2_6 80.5(18) . . . . ?
C4_6 N4_6 C3_6 C2_6 -1.9(18) . . . . ?
C6_6 N4_6 C3_6 C2_6 -170.0(15) . . . . ?
C1_6 N2_6 C3_6 N4_6 118.5(15) . . . . ?
C5_6 N2_6 C3_6 N4_6 -85.0(17) . . . . ?
C1_6 N2_6 C3_6 C2_6 8.1(16) . . . . ?
C5_6 N2_6 C3_6 C2_6 164.5(15) . . . . ?
N1_6 C2_6 C3_6 N4_6 -126.9(12) . . . . ?
N3_6 C2_6 C3_6 N4_6 -3.5(13) . . . . ?
N1_6 C2_6 C3_6 N2_6 -9.7(13) . . . . ?
N3_6 C2_6 C3_6 N2_6 113.7(11) . . . . ?
C2_6 N3_6 C4_6 O2_6 -179.1(19) . . . . ?
C6_5 N3_6 C4_6 O2_6 14(3) . . . . ?
C2_6 N3_6 C4_6 N4_6 -9(2) . . . . ?
C6_5 N3_6 C4_6 N4_6 -175.8(15) . . . . ?
C3_6 N4_6 C4_6 O2_6 176.5(18) . . . . ?
C6_6 N4_6 C4_6 O2_6 -15(3) . . . . ?
C3_6 N4_6 C4_6 N3_6 7(2) . . . . ?
C6_6 N4_6 C4_6 N3_6 175.5(15) . . . . ?
C1_6 N2_6 C5_6 N1_7 -122.7(18) . . . . ?
C3_6 N2_6 C5_6 N1_7 83.7(18) . . . . ?
C4_6 N4_6 C6_6 N3_7 110(2) . . . . ?
C3_6 N4_6 C6_6 N3_7 -83(2) . . . . ?
N2_6 C5_6 N1_7 C1_7 107.8(15) . . . . ?
N2_6 C5_6 N1_7 C2_7 -78.5(17) . . . . ?
N4_6 C6_6 N3_7 C4_7 -112.9(16) . . . . ?
N4_6 C6_6 N3_7 C2_7 79.3(17) . . . . ?
C2_7 N1_7 C1_7 O1_7 177.6(14) . . . . ?
C5_6 N1_7 C1_7 O1_7 -8(2) . . . . ?
C2_7 N1_7 C1_7 N2_7 -0.4(17) . . . . ?
C5_6 N1_7 C1_7 N2_7 174.0(12) . . . . ?
C5_7 N2_7 C1_7 O1_7 15(2) . . . . ?
C3_7 N2_7 C1_7 O1_7 180.0(12) . . . . ?
C5_7 N2_7 C1_7 N1_7 -166.8(13) . . . . ?
C3_7 N2_7 C1_7 N1_7 -1.9(16) . . . . ?
C1_7 N1_7 C2_7 N3_7 -110.1(13) . . . . ?
C5_6 N1_7 C2_7 N3_7 76.1(15) . . . . ?
C1_7 N1_7 C2_7 C3_7 2.4(15) . . . . ?
C5_6 N1_7 C2_7 C3_7 -171.5(12) . . . . ?
C4_7 N3_7 C2_7 N1_7 114.1(13) . . . . ?
C6_6 N3_7 C2_7 N1_7 -77.3(15) . . . . ?
C4_7 N3_7 C2_7 C3_7 0.2(14) . . . . ?
C6_6 N3_7 C2_7 C3_7 168.8(12) . . . . ?
C4_7 N4_7 C3_7 N2_7 -114.4(12) . . . . ?
C6_7 N4_7 C3_7 N2_7 78.5(14) . . . . ?
C4_7 N4_7 C3_7 C2_7 -3.5(14) . . . . ?
C6_7 N4_7 C3_7 C2_7 -170.6(11) . . . . ?
C1_7 N2_7 C3_7 N4_7 114.8(12) . . . . ?
C5_7 N2_7 C3_7 N4_7 -80.6(15) . . . . ?
C1_7 N2_7 C3_7 C2_7 3.1(13) . . . . ?
C5_7 N2_7 C3_7 C2_7 167.7(12) . . . . ?
N1_7 C2_7 C3_7 N4_7 -122.1(10) . . . . ?
N3_7 C2_7 C3_7 N4_7 1.8(11) . . . . ?
N1_7 C2_7 C3_7 N2_7 -3.2(12) . . . . ?
N3_7 C2_7 C3_7 N2_7 120.8(9) . . . . ?
C6_6 N3_7 C4_7 O2_7 10(3) . . . . ?
C2_7 N3_7 C4_7 O2_7 179.1(15) . . . . ?
C6_6 N3_7 C4_7 N4_7 -171.3(13) . . . . ?
C2_7 N3_7 C4_7 N4_7 -2.3(17) . . . . ?
C3_7 N4_7 C4_7 O2_7 -177.7(15) . . . . ?
C6_7 N4_7 C4_7 O2_7 -10(3) . . . . ?
C3_7 N4_7 C4_7 N3_7 3.7(17) . . . . ?
C6_7 N4_7 C4_7 N3_7 171.8(12) . . . . ?
C1_1 N1_1 C5_7 N2_7 112.6(14) . . . . ?
C2_1 N1_1 C5_7 N2_7 -73.0(18) . . . . ?
C1_7 N2_7 C5_7 N1_1 -116.0(15) . . . . ?
C3_7 N2_7 C5_7 N1_1 81.5(17) . . . . ?
C4_7 N4_7 C6_7 N3_1 112.4(14) . . . . ?
C3_7 N4_7 C6_7 N3_1 -81.0(15) . . . . ?
C4_1 N3_1 C6_7 N4_7 -121.3(14) . . . . ?
C2_1 N3_1 C6_7 N4_7 88.8(14) . . . . ?
C5_8 N1_8 C1_8 C2_8 0.0 . . . . ?
C6_8 N1_8 C1_8 C2_8 177.8(19) . . . . ?
N1_8 C1_8 C2_8 C3_8 0.0 . . . . ?
C1_8 C2_8 C3_8 C4_8 0.0 . . . . ?
C1_8 C2_8 C3_8 C7_8 -178.1(14) . . . . ?
C2_8 C3_8 C4_8 C5_8 0.0 . . . . ?
C7_8 C3_8 C4_8 C5_8 178.4(12) . . . . ?
C3_8 C4_8 C5_8 N1_8 0.0 . . . . ?
C1_8 N1_8 C5_8 C4_8 0.0 . . . . ?
C6_8 N1_8 C5_8 C4_8 -177.9(18) . . . . ?
C4_8 C3_8 C7_8 C8_8 -179.3(14) . . . . ?
C2_8 C3_8 C7_8 C8_8 -1(2) . . . . ?
C3_8 C7_8 C8_8 C9_8 -173.6(11) . . . . ?
C7_8 C8_8 C9_8 C10_8 171.3(13) . . . . ?
C7_8 C8_8 C9_8 C14_8 -2(2) . . . . ?
C14_8 C9_8 C10_8 C11_8 0.0 . . . . ?
C8_8 C9_8 C10_8 C11_8 -174.0(9) . . . . ?
C9_8 C10_8 C11_8 C12_8 0.0 . . . . ?
C10_8 C11_8 C12_8 C13_8 0.0 . . . . ?
C10_8 C11_8 C12_8 C15_8 171.8(8) . . . . ?
C11_8 C12_8 C13_8 C14_8 0.0 . . . . ?
C15_8 C12_8 C13_8 C14_8 -172.0(8) . . . . ?
C12_8 C13_8 C14_8 C9_8 0.0 . . . . ?
C10_8 C9_8 C14_8 C13_8 0.0 . . . . ?
C8_8 C9_8 C14_8 C13_8 172.9(11) . . . . ?
C13_8 C12_8 C15_8 C16_8 -73.3(12) . . . . ?
C11_8 C12_8 C15_8 C16_8 114.8(11) . . . . ?
C13_8 C12_8 C15_8 C31_8 109.1(10) . . . 2_576 ?
C11_8 C12_8 C15_8 C31_8 -62.8(11) . . . 2_576 ?
C31_8 C15_8 C16_8 C31_8 -4(2) 2_576 . . . ?
C12_8 C15_8 C16_8 C31_8 178.2(9) . . . . ?
C31_8 C15_8 C16_8 C17_8 177.1(10) 2_576 . . . ?
C12_8 C15_8 C16_8 C17_8 -0.5(17) . . . . ?
C15_8 C16_8 C17_8 C18_8 -73.1(11) . . . . ?
C31_8 C16_8 C17_8 C18_8 108.2(11) . . . . ?
C15_8 C16_8 C17_8 C22_8 112.3(11) . . . . ?
C31_8 C16_8 C17_8 C22_8 -66.4(11) . . . . ?
C22_8 C17_8 C18_8 C19_8 0.0 . . . . ?
C16_8 C17_8 C18_8 C19_8 -174.6(8) . . . . ?
C17_8 C18_8 C19_8 C20_8 0.0 . . . . ?
C18_8 C19_8 C20_8 C21_8 0.0 . . . . ?
C18_8 C19_8 C20_8 C23_8 178.8(7) . . . . ?
C19_8 C20_8 C21_8 C22_8 0.0 . . . . ?
C23_8 C20_8 C21_8 C22_8 -178.6(8) . . . . ?
C20_8 C21_8 C22_8 C17_8 0.0 . . . . ?
C18_8 C17_8 C22_8 C21_8 0.0 . . . . ?
C16_8 C17_8 C22_8 C21_8 174.7(7) . . . . ?
C21_8 C20_8 C23_8 C24_8 -3.6(17) . . . . ?
C19_8 C20_8 C23_8 C24_8 177.8(12) . . . . ?
C20_8 C23_8 C24_8 C25_8 179.1(8) . . . . ?
C23_8 C24_8 C25_8 C26_8 -6.6(19) . . . . ?
C23_8 C24_8 C25_8 C29_8 174.1(12) . . . . ?
C29_8 C25_8 C26_8 C27_8 0.0 . . . . ?
C24_8 C25_8 C26_8 C27_8 -179.2(10) . . . . ?
C25_8 C26_8 C27_8 N2_8 0.0 . . . . ?
C26_8 C27_8 N2_8 C28_8 0.0 . . . . ?
C26_8 C27_8 N2_8 C30_8 172.1(11) . . . . ?
C27_8 N2_8 C28_8 C29_8 0.0 . . . . ?
C30_8 N2_8 C28_8 C29_8 -173.2(9) . . . . ?
N2_8 C28_8 C29_8 C25_8 0.0 . . . . ?
C26_8 C25_8 C29_8 C28_8 0.0 . . . . ?
C24_8 C25_8 C29_8 C28_8 179.3(9) . . . . ?
C15_8 C16_8 C31_8 C15_8 4(2) . . . 2_576 ?
C17_8 C16_8 C31_8 C15_8 -177.1(9) . . . 2_576 ?
C15_8 C16_8 C31_8 C32_8 177.2(11) . . . . ?
C17_8 C16_8 C31_8 C32_8 -4.1(17) . . . . ?

_refine_diff_density_max         0.692
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_S6_CCF_SA_0m_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2285497'
loop_
_audit_author_name
_audit_author_address
'Wang Hui'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        M1_CB[8]
_chemical_name_common            M1_CB[8]
_chemical_formula_sum            'C160 H150 I4 N68 O32'
_chemical_formula_moiety         ?
_chemical_formula_weight         4045.07
_chemical_melting_point          ?
_chemical_absolute_configuration unk
_space_group_crystal_system      tetragonal
_space_group_IT_number           112
_space_group_name_H-M_alt        'P -4 2 c'
_space_group_name_Hall           'P -4 2c'
_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'
'y, -x, -z'
'-y, x, -z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'-y, -x, z+1/2'
'y, x, z+1/2'

_cell_length_a                   18.6227(4)
_cell_length_b                   18.6227(4)
_cell_length_c                   90.614(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     31425.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9837
_cell_measurement_theta_min      1.916
_cell_measurement_theta_max      20.1885
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.855
_exptl_crystal_F_000             8216
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      220(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            155754
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_theta_min         2.052
_diffrn_reflns_theta_max         24.974
_diffrn_reflns_theta_full        24.974
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -107
_diffrn_reflns_limit_l_max       101
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             27225
_reflns_number_gt                15284
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.976
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS V6.2.16/2021-10-23 && APEX4 2022.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1717P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         27225
_refine_ls_number_parameters     1185
_refine_ls_number_restraints     948
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0880
_refine_ls_wR_factor_ref         0.2812
_refine_ls_wR_factor_gt          0.2464
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.15(3)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 C 0.5294(5) 0.9763(5) 0.57237(11) 0.063(2) Uani 1 1 d . U . . .
C2 C 0.5616(5) 0.9524(5) 0.55900(11) 0.062(2) Uani 1 1 d D U . . .
C3 C 0.5304(4) 0.9781(4) 0.54626(10) 0.057(2) Uani 1 1 d D U . . .
C4 C 0.5603(4) 0.9576(4) 0.53090(5) 0.072(3) Uani 1 1 d G U . . .
C5 C 0.6095(4) 1.0030(4) 0.52409(6) 0.081(3) Uani 1 1 d G U . . .
H5 H 0.632606 1.039004 0.529593 0.097 Uiso 1 1 calc R U . . .
C6 C 0.6245(4) 0.9951(4) 0.50915(6) 0.089(3) Uani 1 1 d DG U . . .
H6 H 0.657756 1.025731 0.504553 0.107 Uiso 1 1 calc R U . . .
C7 C 0.5903(4) 0.9418(4) 0.50102(5) 0.095(3) Uani 1 1 d DG U . . .
C8 C 0.5412(4) 0.8964(4) 0.50783(7) 0.096(3) Uani 1 1 d DG U . . .
H8 H 0.518065 0.860410 0.502328 0.115 Uiso 1 1 calc DR U . . .
C9 C 0.5262(4) 0.9044(4) 0.52277(7) 0.093(3) Uani 1 1 d G U . . .
H9 H 0.492914 0.873682 0.527368 0.111 Uiso 1 1 calc R U . . .
C10 C 0.6030(7) 0.9423(7) 0.48459(9) 0.128(4) Uani 1 1 d D U . . .
H10 H 0.642184 0.966737 0.480426 0.154 Uiso 1 1 calc DR U . . .
C11 C 0.5630(7) 0.9117(6) 0.47744(8) 0.149(5) Uani 1 1 d D U . . .
H11 H 0.527104 0.882603 0.481624 0.179 Uiso 1 1 calc DR U . . .
C12 C 0.5701(5) 0.9199(5) 0.46108(8) 0.178(5) Uani 1 1 d DG U . . .
C13 C 0.6118(6) 0.9730(5) 0.45454(9) 0.197(6) Uani 1 1 d DG U . . .
H13 H 0.637158 1.005834 0.460462 0.237 Uiso 1 1 calc DR U . . .
C14 C 0.6161(6) 0.9776(6) 0.43926(10) 0.202(6) Uani 1 1 d DG U . . .
H14 H 0.644313 1.013505 0.434840 0.242 Uiso 1 1 calc R U . . .
N1 N 0.5787(6) 0.9291(6) 0.43051(8) 0.199(6) Uani 1 1 d DG U . . .
C15 C 0.5369(6) 0.8760(6) 0.43704(10) 0.201(6) Uani 1 1 d DG U . . .
H15 H 0.511620 0.843132 0.431120 0.242 Uiso 1 1 calc R U . . .
C16 C 0.5327(6) 0.8714(5) 0.45232(10) 0.192(6) Uani 1 1 d DG U . . .
H16 H 0.504463 0.835461 0.456743 0.230 Uiso 1 1 calc R U . . .
C17 C 0.5842(9) 0.9357(9) 0.4147(2) 0.232(11) Uani 1 1 d D U . . .
H17A H 0.628665 0.959888 0.412202 0.348 Uiso 1 1 calc R U . . .
H17B H 0.543876 0.963344 0.411011 0.348 Uiso 1 1 calc R U . . .
H17C H 0.583725 0.888286 0.410270 0.348 Uiso 1 1 calc R U . . .
C18 C 0.6283(5) 0.9019(6) 0.55881(12) 0.076(3) Uani 1 1 d D U . . .
H18A H 0.651234 0.904247 0.549214 0.114 Uiso 1 1 calc R U . . .
H18B H 0.613149 0.852971 0.560758 0.114 Uiso 1 1 calc R U . . .
H18C H 0.662041 0.917028 0.566353 0.114 Uiso 1 1 calc R U . . .
C19 C 0.5637(5) 0.9539(4) 0.58716(6) 0.081(3) Uani 1 1 d G U . . .
C20 C 0.5398(5) 0.8901(4) 0.59343(8) 0.099(3) Uani 1 1 d G U . . .
H20 H 0.513052 0.857365 0.587755 0.119 Uiso 1 1 calc R U . . .
C21 C 0.5555(5) 0.8746(4) 0.60808(8) 0.110(4) Uani 1 1 d G U . . .
H21 H 0.539408 0.831438 0.612320 0.132 Uiso 1 1 calc R U . . .
C22 C 0.5951(5) 0.9229(5) 0.61647(6) 0.099(3) Uani 1 1 d DG U . . .
C23 C 0.6190(4) 0.9868(5) 0.61021(8) 0.103(3) Uani 1 1 d G U . . .
H23 H 0.645759 1.019456 0.615883 0.124 Uiso 1 1 calc R U . . .
C24 C 0.6033(5) 1.0022(4) 0.59555(8) 0.103(3) Uani 1 1 d G U . . .
H24 H 0.619404 1.045385 0.591317 0.124 Uiso 1 1 calc R U . . .
C25 C 0.5981(8) 0.9119(9) 0.63303(12) 0.109(4) Uani 1 1 d D U . . .
H25A H 0.599507 0.864085 0.636343 0.130 Uiso 1 1 calc R U . . .
C26 C 0.5989(10) 0.9580(12) 0.64247(17) 0.149(5) Uani 1 1 d . U . . .
H26 H 0.610263 1.003367 0.638580 0.179 Uiso 1 1 calc R U . . .
C27 C 0.5859(9) 0.9607(9) 0.65931(10) 0.183(5) Uani 1 1 d G U . . .
C28 C 0.5428(9) 0.9043(7) 0.66403(14) 0.197(6) Uani 1 1 d G U . . .
H28 H 0.522869 0.872391 0.657102 0.236 Uiso 1 1 calc R U . . .
C29 C 0.5291(8) 0.8950(7) 0.67899(16) 0.195(6) Uani 1 1 d G U . . .
H29 H 0.499959 0.856799 0.682177 0.234 Uiso 1 1 calc R U . . .
N2 N 0.5585(8) 0.9421(8) 0.68922(10) 0.171(5) Uani 1 1 d DG U . . .
C30 C 0.6016(7) 0.9986(7) 0.68450(13) 0.176(5) Uani 1 1 d G U . . .
H30 H 0.621499 1.030475 0.691429 0.211 Uiso 1 1 calc R U . . .
C31 C 0.6153(7) 1.0079(8) 0.66955(15) 0.192(6) Uani 1 1 d G U . . .
H31 H 0.644410 1.046068 0.666355 0.231 Uiso 1 1 calc R U . . .
C32 C 0.5729(9) 0.9265(9) 0.70488(14) 0.125(5) Uani 1 1 d D U . . .
H32A H 0.554283 0.965155 0.710939 0.187 Uiso 1 1 calc R U . . .
H32B H 0.624240 0.922090 0.706408 0.187 Uiso 1 1 calc R U . . .
H32C H 0.549553 0.881800 0.707597 0.187 Uiso 1 1 calc R U . . .
C1_2 C 0.7880(5) 1.1689(5) 0.45882(11) 0.065(2) Uani 1 1 d D U . . .
H1_2 H 0.838324 1.186025 0.459077 0.078 Uiso 1 1 calc R U . . .
C2_2 C 0.7361(5) 1.2328(5) 0.45958(12) 0.057(2) Uani 1 1 d D U . . .
H2_2 H 0.762156 1.279098 0.459220 0.068 Uiso 1 1 calc R U . . .
C3_2 C 0.7165(5) 1.1680(5) 0.43801(11) 0.054(2) Uani 1 1 d . U . . .
C4_2 C 0.8162(5) 1.0773(5) 0.43942(11) 0.064(2) Uani 1 1 d . U . . .
H4A_2 H 0.805048 1.071624 0.428919 0.077 Uiso 1 1 calc R U . . .
H4B_2 H 0.866511 1.092399 0.440134 0.077 Uiso 1 1 calc R U . . .
C5_2 C 0.7903(5) 0.9481(5) 0.43891(11) 0.063(2) Uani 1 1 d . U . . .
C6_2 C 0.8449(5) 0.9060(4) 0.45915(11) 0.061(2) Uani 1 1 d D U . . .
H6_2 H 0.893936 0.885367 0.458827 0.073 Uiso 1 1 calc R U . . .
C7_2 C 0.8479(5) 0.9871(4) 0.45908(10) 0.058(2) Uani 1 1 d D U . . .
H7_2 H 0.898368 1.003811 0.458867 0.070 Uiso 1 1 calc R U . . .
C8_2 C 0.7230(5) 1.1661(5) 0.48083(12) 0.062(2) Uani 1 1 d . U . . .
C9_2 C 0.3399(5) 0.7186(5) 0.48004(10) 0.059(2) Uani 1 1 d . U . . .
H9A_2 H 0.311407 0.674354 0.479539 0.070 Uiso 1 1 calc R U . . .
H9B_2 H 0.345746 0.731243 0.490463 0.070 Uiso 1 1 calc R U . . .
C10_2 C 0.5986(4) 0.6631(5) 0.48012(11) 0.059(2) Uani 1 1 d . U . . .
H10A_2 H 0.608775 0.611612 0.479287 0.070 Uiso 1 1 calc R U . . .
H10B_2 H 0.597773 0.675543 0.490631 0.070 Uiso 1 1 calc R U . . .
C11_2 C 0.5035(4) 0.6418(5) 0.45988(10) 0.062(2) Uani 1 1 d D U . . .
H11_2 H 0.510527 0.589138 0.460064 0.074 Uiso 1 1 calc R U . . .
C12_2 C 0.4231(4) 0.6640(5) 0.45961(10) 0.061(2) Uani 1 1 d D U . . .
H12_2 H 0.391565 0.621167 0.459518 0.073 Uiso 1 1 calc R U . . .
C13_2 C 0.3454(5) 0.7139(5) 0.43888(11) 0.065(2) Uani 1 1 d . U . . .
H13A_2 H 0.316466 0.670438 0.440244 0.077 Uiso 1 1 calc R U . . .
H13B_2 H 0.353292 0.720763 0.428280 0.077 Uiso 1 1 calc R U . . .
C14_2 C 0.4777(5) 0.7084(5) 0.43829(11) 0.060(2) Uani 1 1 d . U . . .
C15_2 C 0.8072(5) 0.8157(5) 0.44000(11) 0.065(2) Uani 1 1 d . U . . .
H15A_2 H 0.800993 0.818741 0.429282 0.078 Uiso 1 1 calc R U . . .
H15B_2 H 0.853454 0.792525 0.441947 0.078 Uiso 1 1 calc R U . . .
C16_2 C 0.6935(5) 0.7460(6) 0.43821(12) 0.063(2) Uani 1 1 d . U . . .
C17_2 C 0.6915(4) 0.6845(5) 0.46025(11) 0.063(2) Uani 1 1 d D U . . .
H17_2 H 0.706076 0.633446 0.460750 0.075 Uiso 1 1 calc R U . . .
C18_2 C 0.7587(5) 0.7332(5) 0.45955(12) 0.061(2) Uani 1 1 d D U . . .
H18_2 H 0.803665 0.704839 0.459620 0.073 Uiso 1 1 calc R U . . .
C19_2 C 0.7982(5) 0.9496(5) 0.48157(11) 0.055(2) Uani 1 1 d . U . . .
C20_2 C 0.8056(5) 0.8180(5) 0.47984(11) 0.065(2) Uani 1 1 d . U . . .
H20A_2 H 0.851906 0.793988 0.478365 0.078 Uiso 1 1 calc R U . . .
H20B_2 H 0.797007 0.821080 0.490491 0.078 Uiso 1 1 calc R U . . .
C21_2 C 0.6931(5) 0.7557(5) 0.48167(11) 0.050(2) Uani 1 1 d . U . . .
C22_2 C 0.8217(5) 1.0818(5) 0.47883(11) 0.062(2) Uani 1 1 d . U . . .
H22A_2 H 0.817269 1.082134 0.489607 0.074 Uiso 1 1 calc R U . . .
H22B_2 H 0.869872 1.098978 0.476324 0.074 Uiso 1 1 calc R U . . .
C23_2 C 0.4747(5) 0.7097(5) 0.48169(12) 0.064(2) Uani 1 1 d . U . . .
C24_2 C 0.5973(5) 0.6588(5) 0.44026(11) 0.063(2) Uani 1 1 d . U . . .
H24A_2 H 0.594289 0.671272 0.429765 0.075 Uiso 1 1 calc R U . . .
H24B_2 H 0.607251 0.607274 0.440959 0.075 Uiso 1 1 calc R U . . .
N1_2 N 0.7737(4) 1.1319(4) 0.44499(9) 0.0629(19) Uani 1 1 d . U . . .
N2_2 N 0.6955(4) 1.2190(4) 0.44548(9) 0.0589(19) Uani 1 1 d . U . . .
N3_2 N 0.8099(4) 1.0117(4) 0.44603(8) 0.0632(19) Uani 1 1 d . U . . .
N4_2 N 0.8081(4) 0.8904(4) 0.44637(9) 0.0615(19) Uani 1 1 d . U . . .
N5_2 N 0.7703(4) 1.1295(4) 0.47280(8) 0.0599(18) Uani 1 1 d . U . . .
N6_2 N 0.3022(4) 0.7747(4) 0.47269(8) 0.0522(18) Uani 1 1 d . U . . .
N7_2 N 0.4138(4) 0.7050(4) 0.47321(8) 0.0565(18) Uani 1 1 d . U . . .
N8_2 N 0.5296(4) 0.6783(4) 0.47367(9) 0.0645(19) Uani 1 1 d . U . . .
N9_2 N 0.4135(4) 0.7061(4) 0.44635(8) 0.0574(18) Uani 1 1 d . U . . .
N10_2 N 0.5295(4) 0.6736(4) 0.44714(8) 0.0581(18) Uani 1 1 d . U . . .
N11_2 N 0.7503(4) 0.7720(4) 0.44613(9) 0.061(2) Uani 1 1 d . U . . .
N12_2 N 0.6565(4) 0.6983(4) 0.44689(8) 0.064(2) Uani 1 1 d . U . . .
N13_2 N 0.8096(4) 0.8902(4) 0.47377(8) 0.0577(18) Uani 1 1 d . U . . .
N14_2 N 0.8134(4) 1.0065(4) 0.47342(8) 0.0597(18) Uani 1 1 d . U . . .
N15_2 N 0.7501(4) 0.7753(4) 0.47325(10) 0.0583(19) Uani 1 1 d . U . . .
N16_2 N 0.6546(4) 0.7034(4) 0.47282(8) 0.0581(18) Uani 1 1 d . U . . .
O1_2 O 0.6957(4) 1.1485(4) 0.42536(8) 0.0712(18) Uani 1 1 d . U . . .
O2_2 O 0.7601(4) 0.9461(4) 0.42566(8) 0.0790(19) Uani 1 1 d . U . . .
O3_2 O 0.7031(3) 1.1511(3) 0.49333(7) 0.0602(16) Uani 1 1 d . U . . .
O4_2 O 0.4785(3) 0.7339(4) 0.49398(7) 0.0669(17) Uani 1 1 d . U . . .
O5_2 O 0.4817(3) 0.7333(4) 0.42626(7) 0.080(2) Uani 1 1 d . U . . .
O6_2 O 0.6753(4) 0.7685(4) 0.42656(7) 0.0707(18) Uani 1 1 d . U . . .
O7_2 O 0.7759(3) 0.9507(3) 0.49397(7) 0.0611(16) Uani 1 1 d . U . . .
O8_2 O 0.6766(3) 0.7768(3) 0.49380(7) 0.0636(16) Uani 1 1 d . U . . .
I1_3 I 0.000000 0.500000 0.750000 0.0847(9) Uani 0.790(7) 4 d S T P A 1
I2_3 I 0.9610(2) 0.9951(2) 0.40981(4) 0.1014(16) Uani 0.228(2) 1 d . . P B 2
I3_3 I 0.500000 0.500000 0.40940(2) 0.1794(16) Uani 0.728(4) 2 d S T P C 3
I4_3 I 0.000000 0.000000 0.64506(2) 0.0927(6) Uani 0.818(4) 2 d S T P D 4
I5_3 I 0.500000 0.500000 0.64544(2) 0.1185(8) Uani 0.831(4) 2 d S T P E 5
I6_3 I 0.000000 0.000000 0.48550(3) 0.0904(14) Uani 0.343(4) 2 d S T P F 6
I7_3 I 0.8898(4) 0.5079(3) 0.69322(6) 0.080(2) Uani 0.122(2) 1 d . . P G 7
I8_3 I 0.9905(4) 0.6109(4) 0.69121(6) 0.071(3) Uani 0.092(2) 1 d . . P H 8
C1_4 C 0.1568(6) 0.9785(5) 0.61652(11) 0.076(3) Uani 1 1 d . U . . .
H1_4 H 0.110079 0.953261 0.616986 0.091 Uiso 1 1 calc R U . . .
C2_4 C 0.1469(6) 1.0585(5) 0.61642(11) 0.068(2) Uani 1 1 d . U . . .
H2_4 H 0.095260 1.070938 0.616137 0.081 Uiso 1 1 calc R U . . .
C3_4 C 0.2059(6) 1.0303(6) 0.63813(12) 0.072(3) Uani 1 1 d . U . . .
C4_4 C 0.2066(6) 1.0206(6) 0.59485(11) 0.070(3) Uani 1 1 d . U . . .
C5_4 C 0.2036(6) 0.8967(6) 0.63844(12) 0.074(3) Uani 1 1 d . U . . .
H5A_4 H 0.216966 0.906004 0.648730 0.088 Uiso 1 1 calc R U . . .
H5B_4 H 0.156672 0.872934 0.638362 0.088 Uiso 1 1 calc R U . . .
C6_4 C 0.3110(6) 0.8192(6) 0.63914(13) 0.069(3) Uani 1 1 d . U . . .
C7_4 C 0.2954(6) 0.7481(6) 0.61850(12) 0.071(2) Uani 1 1 d . U . . .
H7_4 H 0.271395 0.700771 0.619121 0.086 Uiso 1 1 calc R U . . .
C8_4 C 0.2365(6) 0.8106(6) 0.61809(11) 0.072(2) Uani 1 1 d . U . . .
H8_4 H 0.186950 0.791483 0.618650 0.086 Uiso 1 1 calc R U . . .
C9_4 C 0.7897(6) 0.7549(5) 0.61548(11) 0.062(2) Uani 1 1 d . U . . .
H9_4 H 0.837159 0.731395 0.614456 0.074 Uiso 1 1 calc R U . . .
C10_4 C 0.7255(5) 0.6998(5) 0.61594(10) 0.059(2) Uani 1 1 d . U . . .
H10_4 H 0.743046 0.649656 0.615665 0.071 Uiso 1 1 calc R U . . .
C11_4 C 0.7254(6) 0.7680(6) 0.63810(14) 0.070(3) Uani 1 1 d . U . . .
C12_4 C 0.1987(6) 0.8909(6) 0.59715(11) 0.075(3) Uani 1 1 d . U . . .
H12A_4 H 0.210820 0.895446 0.586671 0.089 Uiso 1 1 calc R U . . .
H12B_4 H 0.150970 0.868943 0.597825 0.089 Uiso 1 1 calc R U . . .
C13_4 C 0.3044(6) 0.8073(6) 0.59587(14) 0.070(3) Uani 1 1 d . U . . .
C14_4 C 0.8231(5) 0.8503(5) 0.59615(11) 0.064(2) Uani 1 1 d . U . . .
H14A_4 H 0.871965 0.832010 0.597503 0.077 Uiso 1 1 calc R U . . .
H14B_4 H 0.813773 0.853833 0.585528 0.077 Uiso 1 1 calc R U . . .
C15_4 C 0.7161(5) 0.7701(5) 0.59520(12) 0.058(2) Uani 1 1 d . U . . .
C16_4 C 0.3784(6) 0.7106(6) 0.63774(11) 0.075(3) Uani 1 1 d . U . . .
H16A_4 H 0.354352 0.663821 0.637263 0.091 Uiso 1 1 calc R U . . .
H16B_4 H 0.383874 0.722912 0.648194 0.091 Uiso 1 1 calc R U . . .
C17_4 C 0.5131(6) 0.7068(5) 0.63845(11) 0.067(2) Uani 1 1 d . U . . .
C18_4 C 0.5405(5) 0.6426(5) 0.61800(10) 0.063(2) Uani 1 1 d . U . . .
H18_4 H 0.551986 0.590746 0.618463 0.076 Uiso 1 1 calc R U . . .
C19_4 C 0.4595(5) 0.6587(5) 0.61724(10) 0.062(2) Uani 1 1 d . U . . .
H19_4 H 0.431604 0.613696 0.618105 0.075 Uiso 1 1 calc R U . . .
C20_4 C 0.3751(6) 0.6988(6) 0.59796(12) 0.072(3) Uani 1 1 d . U . . .
H20_4 H 0.357860 0.668166 0.590510 0.086 Uiso 1 1 calc R U . . .
C21_4 C 0.5031(6) 0.7040(5) 0.59546(11) 0.063(2) Uani 1 1 d . U . . .
C22_4 C 0.6334(5) 0.6678(6) 0.59685(11) 0.066(2) Uani 1 1 d . U . . .
H22A_4 H 0.630327 0.674338 0.586137 0.079 Uiso 1 1 calc R U . . .
H22B_4 H 0.648904 0.618384 0.598716 0.079 Uiso 1 1 calc R U . . .
C23_4 C 0.6403(5) 0.6687(5) 0.63588(11) 0.066(2) Uani 1 1 d . U . . .
H23_4 H 0.651407 0.632370 0.642715 0.079 Uiso 1 1 calc R U . . .
C24_4 C 0.1667(6) 1.1541(6) 0.63511(12) 0.070(3) Uani 1 1 d . U . . .
H24A_4 H 0.168298 1.152922 0.645919 0.083 Uiso 1 1 calc R U . . .
H24B_4 H 0.118517 1.169647 0.632175 0.083 Uiso 1 1 calc R U . . .
N1_4 N 0.1994(5) 0.9665(5) 0.63008(9) 0.074(2) Uani 1 1 d . U . . .
N2_4 N 0.1790(4) 1.0841(5) 0.62964(9) 0.067(2) Uani 1 1 d . U . . .
N3_4 N 0.1963(5) 0.9590(5) 0.60345(9) 0.071(2) Uani 1 1 d . U . . .
N4_4 N 0.1827(5) 1.0807(5) 0.60264(9) 0.072(2) Uani 1 1 d . U . . .
N5_4 N 0.2569(5) 0.8506(5) 0.63158(9) 0.073(2) Uani 1 1 d . U . . .
N6_4 N 0.3342(5) 0.7609(5) 0.63130(9) 0.068(2) Uani 1 1 d . U . . .
N8_4 N 0.7809(4) 0.7938(4) 0.62978(9) 0.065(2) Uani 1 1 d . U . . .
N9_4 N 0.6893(4) 0.7153(4) 0.62983(9) 0.0648(19) Uani 1 1 d . U . . .
N10_4 N 0.2510(5) 0.8435(4) 0.60426(9) 0.071(2) Uani 1 1 d . U . . .
N11_4 N 0.3318(4) 0.7550(4) 0.60450(9) 0.0644(19) Uani 1 1 d . U . . .
N12_4 N 0.7712(4) 0.8000(4) 0.60292(8) 0.0573(18) Uani 1 1 d . U . . .
N13_4 N 0.6883(4) 0.7177(5) 0.60279(9) 0.0630(19) Uani 1 1 d . U . . .
N14_4 N 0.4519(5) 0.7028(4) 0.63112(8) 0.067(2) Uani 1 1 d . U . . .
N15_4 N 0.5689(4) 0.6836(4) 0.63017(8) 0.0581(18) Uani 1 1 d . U . . .
N17_4 N 0.4434(5) 0.6939(4) 0.60356(9) 0.067(2) Uani 1 1 d . U . . .
N18_4 N 0.5611(5) 0.6783(4) 0.60332(9) 0.0646(19) Uani 1 1 d . U . . .
O1_4 O 0.2290(4) 1.0351(4) 0.65113(7) 0.081(2) Uani 1 1 d . U . . .
O2_4 O 0.2291(4) 1.0222(3) 0.58253(8) 0.0756(19) Uani 1 1 d . U . . .
O3_4 O 0.3329(4) 0.8396(4) 0.65108(9) 0.088(2) Uani 1 1 d . U . . .
O4_4 O 0.7101(4) 0.7860(4) 0.65029(8) 0.072(2) Uani 1 1 d . U . . .
O5_4 O 0.3199(5) 0.8203(4) 0.58389(9) 0.088(2) Uani 1 1 d . U . . .
O6_4 O 0.6976(3) 0.7884(3) 0.58218(7) 0.0618(17) Uani 1 1 d . U . . .
O7_4 O 0.5205(4) 0.7353(4) 0.65155(7) 0.078(2) Uani 1 1 d . U . . .
O8_4 O 0.5075(4) 0.7225(3) 0.58295(6) 0.0650(16) Uani 1 1 d . U . . .


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 C1 1.41(2) 2_675 ?
C1 C2 1.423(14) . ?
C1 C19 1.542(12) . ?
C2 C3 1.378(10) . ?
C2 C18 1.557(11) . ?
C3 C3 1.397(12) 2_675 ?
C3 C4 1.547(10) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 C10 1.507(8) . ?
C8 C9 1.3900 . ?
C10 C11 1.140(10) . ?
C11 C12 1.496(9) . ?
C12 C13 1.3900 . ?
C12 C16 1.3900 . ?
C13 C14 1.3900 . ?
C14 N1 1.3900 . ?
N1 C15 1.3900 . ?
N1 C17 1.441(19) . ?
C15 C16 1.3900 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C22 C25 1.516(11) . ?
C23 C24 1.3900 . ?
C25 C26 1.21(2) . ?
C26 C27 1.546(18) . ?
C27 C28 1.3900 . ?
C27 C31 1.3900 . ?
C28 C29 1.3900 . ?
C29 N2 1.3900 . ?
N2 C30 1.3900 . ?
N2 C32 1.473(11) . ?
C30 C31 1.3900 . ?
C1_2 N1_2 1.455(12) . ?
C1_2 N5_2 1.501(11) . ?
C1_2 C2_2 1.534(9) . ?
C2_2 N6_2 1.393(12) 2_675 ?
C2_2 N2_2 1.507(14) . ?
C3_2 N2_2 1.231(12) . ?
C3_2 O1_2 1.263(11) . ?
C3_2 N1_2 1.409(12) . ?
C4_2 N3_2 1.365(12) . ?
C4_2 N1_2 1.384(11) . ?
C5_2 N4_2 1.314(12) . ?
C5_2 O2_2 1.326(11) . ?
C5_2 N3_2 1.396(12) . ?
C6_2 N4_2 1.377(11) . ?
C6_2 N13_2 1.509(12) . ?
C6_2 C7_2 1.512(10) . ?
C7_2 N3_2 1.452(11) . ?
C7_2 N14_2 1.494(11) . ?
C8_2 O3_2 1.224(11) . ?
C8_2 N5_2 1.331(12) . ?
C8_2 N6_2 1.407(12) 2_675 ?
C9_2 N6_2 1.424(11) . ?
C9_2 N7_2 1.530(11) . ?
C10_2 N8_2 1.441(11) . ?
C10_2 N16_2 1.445(12) . ?
C11_2 N10_2 1.385(11) . ?
C11_2 N8_2 1.503(12) . ?
C11_2 C12_2 1.553(10) . ?
C12_2 N9_2 1.445(11) . ?
C12_2 N7_2 1.460(11) . ?
C13_2 N9_2 1.446(11) . ?
C13_2 N2_2 1.580(12) 2_675 ?
C14_2 O5_2 1.187(11) . ?
C14_2 N9_2 1.401(12) . ?
C14_2 N10_2 1.413(12) . ?
C15_2 N11_2 1.446(13) . ?
C15_2 N4_2 1.506(12) . ?
C16_2 O6_2 1.186(11) . ?
C16_2 N11_2 1.367(13) . ?
C16_2 N12_2 1.372(13) . ?
C17_2 N16_2 1.377(12) . ?
C17_2 N12_2 1.399(11) . ?
C17_2 C18_2 1.547(10) . ?
C18_2 N11_2 1.422(14) . ?
C18_2 N15_2 1.476(14) . ?
C19_2 O7_2 1.197(10) . ?
C19_2 N14_2 1.323(12) . ?
C19_2 N13_2 1.329(11) . ?
C20_2 N15_2 1.435(12) . ?
C20_2 N13_2 1.456(12) . ?
C21_2 O8_2 1.207(10) . ?
C21_2 N15_2 1.357(13) . ?
C21_2 N16_2 1.451(12) . ?
C22_2 N5_2 1.415(12) . ?
C22_2 N14_2 1.493(12) . ?
C23_2 O4_2 1.203(11) . ?
C23_2 N7_2 1.373(12) . ?
C23_2 N8_2 1.383(12) . ?
C24_2 N10_2 1.435(11) . ?
C24_2 N12_2 1.455(11) . ?
I2_3 I2_3 1.463(9) 2_775 ?
I6_3 I6_3 2.627(6) 3_556 ?
C1_4 N3_4 1.441(13) . ?
C1_4 N1_4 1.479(13) . ?
C1_4 C2_4 1.501(15) . ?
C2_4 N2_4 1.421(12) . ?
C2_4 N4_4 1.475(12) . ?
C3_4 O1_4 1.257(12) . ?
C3_4 N2_4 1.359(13) . ?
C3_4 N1_4 1.400(13) . ?
C4_4 O2_4 1.192(11) . ?
C4_4 N4_4 1.398(13) . ?
C4_4 N3_4 1.400(13) . ?
C5_4 N5_4 1.452(13) . ?
C5_4 N1_4 1.507(13) . ?
C6_4 O3_4 1.218(14) . ?
C6_4 N5_4 1.351(13) . ?
C6_4 N6_4 1.368(14) . ?
C7_4 N6_4 1.387(13) . ?
C7_4 N11_4 1.444(13) . ?
C7_4 C8_4 1.598(17) . ?
C8_4 N10_4 1.422(12) . ?
C8_4 N5_4 1.481(13) . ?
C9_4 N12_4 1.456(12) . ?
C9_4 N8_4 1.494(12) . ?
C9_4 C10_4 1.576(15) . ?
C10_4 N13_4 1.417(12) . ?
C10_4 N9_4 1.457(12) . ?
C11_4 O4_4 1.189(14) . ?
C11_4 N8_4 1.367(14) . ?
C11_4 N9_4 1.407(14) . ?
C12_4 N3_4 1.392(13) . ?
C12_4 N10_4 1.463(13) . ?
C13_4 O5_4 1.149(13) . ?
C13_4 N11_4 1.349(13) . ?
C13_4 N10_4 1.423(14) . ?
C14_4 N4_4 1.417(13) 2_675 ?
C14_4 N12_4 1.480(12) . ?
C15_4 O6_4 1.275(12) . ?
C15_4 N13_4 1.301(12) . ?
C15_4 N12_4 1.362(12) . ?
C16_4 N6_4 1.376(13) . ?
C16_4 N14_4 1.503(13) . ?
C17_4 O7_4 1.307(11) . ?
C17_4 N14_4 1.321(13) . ?
C17_4 N15_4 1.354(12) . ?
C18_4 N15_4 1.442(12) . ?
C18_4 N18_4 1.536(12) . ?
C18_4 C19_4 1.539(13) . ?
C19_4 N17_4 1.434(12) . ?
C19_4 N14_4 1.509(12) . ?
C20_4 N17_4 1.372(13) . ?
C20_4 N11_4 1.449(13) . ?
C21_4 O8_4 1.187(10) . ?
C21_4 N17_4 1.346(13) . ?
C21_4 N18_4 1.380(13) . ?
C22_4 N18_4 1.482(13) . ?
C22_4 N13_4 1.482(13) . ?
C23_4 N9_4 1.373(13) . ?
C23_4 N15_4 1.453(13) . ?
C24_4 N2_4 1.412(12) . ?
C24_4 N8_4 1.458(13) 2_675 ?

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
C1 C1 C2 121.6(5) 2_675 . ?
C1 C1 C19 119.4(5) 2_675 . ?
C2 C1 C19 118.8(9) . . ?
C3 C2 C1 115.3(8) . . ?
C3 C2 C18 122.5(9) . . ?
C1 C2 C18 122.3(9) . . ?
C2 C3 C3 123.0(5) . 2_675 ?
C2 C3 C4 121.1(7) . . ?
C3 C3 C4 115.9(4) 2_675 . ?
C5 C4 C9 120.0 . . ?
C5 C4 C3 119.1(5) . . ?
C9 C4 C3 119.2(5) . . ?
C4 C5 C6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 C10 116.6(4) . . ?
C8 C7 C10 123.0(4) . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C4 120.0 . . ?
C11 C10 C7 117.2(9) . . ?
C10 C11 C12 117.0(9) . . ?
C13 C12 C16 120.0 . . ?
C13 C12 C11 123.0(5) . . ?
C16 C12 C11 117.0(5) . . ?
C12 C13 C14 120.0 . . ?
N1 C14 C13 120.0 . . ?
C14 N1 C15 120.0 . . ?
C14 N1 C17 118.4(5) . . ?
C15 N1 C17 121.6(5) . . ?
N1 C15 C16 120.0 . . ?
C15 C16 C12 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C1 117.0(6) . . ?
C24 C19 C1 121.3(6) . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C25 120.6(8) . . ?
C21 C22 C25 118.2(7) . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C19 120.0 . . ?
C26 C25 C22 127.1(16) . . ?
C25 C26 C27 135.9(19) . . ?
C28 C27 C31 120.0 . . ?
C28 C27 C26 111.7(13) . . ?
C31 C27 C26 128.2(13) . . ?
C27 C28 C29 120.0 . . ?
N2 C29 C28 120.0 . . ?
C29 N2 C30 120.0 . . ?
C29 N2 C32 126.1(11) . . ?
C30 N2 C32 110.0(10) . . ?
N2 C30 C31 120.0 . . ?
C30 C31 C27 120.0 . . ?
N1_2 C1_2 N5_2 117.0(8) . . ?
N1_2 C1_2 C2_2 106.9(8) . . ?
N5_2 C1_2 C2_2 101.8(7) . . ?
N6_2 C2_2 N2_2 116.7(8) 2_675 . ?
N6_2 C2_2 C1_2 106.5(7) 2_675 . ?
N2_2 C2_2 C1_2 98.4(7) . . ?
N2_2 C3_2 O1_2 128.6(9) . . ?
N2_2 C3_2 N1_2 111.2(9) . . ?
O1_2 C3_2 N1_2 120.1(9) . . ?
N3_2 C4_2 N1_2 116.6(8) . . ?
N4_2 C5_2 O2_2 123.4(9) . . ?
N4_2 C5_2 N3_2 113.0(9) . . ?
O2_2 C5_2 N3_2 123.6(9) . . ?
N4_2 C6_2 N13_2 118.7(8) . . ?
N4_2 C6_2 C7_2 103.0(7) . . ?
N13_2 C6_2 C7_2 102.3(7) . . ?
N3_2 C7_2 N14_2 115.0(7) . . ?
N3_2 C7_2 C6_2 107.5(7) . . ?
N14_2 C7_2 C6_2 102.8(7) . . ?
O3_2 C8_2 N5_2 126.1(9) . . ?
O3_2 C8_2 N6_2 124.3(9) . 2_675 ?
N5_2 C8_2 N6_2 109.6(9) . 2_675 ?
N6_2 C9_2 N7_2 112.0(7) . . ?
N8_2 C10_2 N16_2 110.8(8) . . ?
N10_2 C11_2 N8_2 112.7(8) . . ?
N10_2 C11_2 C12_2 102.2(7) . . ?
N8_2 C11_2 C12_2 101.8(7) . . ?
N9_2 C12_2 N7_2 113.7(7) . . ?
N9_2 C12_2 C11_2 106.0(7) . . ?
N7_2 C12_2 C11_2 103.9(7) . . ?
N9_2 C13_2 N2_2 108.9(7) . 2_675 ?
O5_2 C14_2 N9_2 123.0(8) . . ?
O5_2 C14_2 N10_2 131.1(9) . . ?
N9_2 C14_2 N10_2 105.8(8) . . ?
N11_2 C15_2 N4_2 112.4(8) . . ?
O6_2 C16_2 N11_2 124.3(10) . . ?
O6_2 C16_2 N12_2 126.6(10) . . ?
N11_2 C16_2 N12_2 108.5(9) . . ?
N16_2 C17_2 N12_2 115.9(8) . . ?
N16_2 C17_2 C18_2 106.8(8) . . ?
N12_2 C17_2 C18_2 103.5(8) . . ?
N11_2 C18_2 N15_2 115.9(8) . . ?
N11_2 C18_2 C17_2 104.1(8) . . ?
N15_2 C18_2 C17_2 100.9(8) . . ?
O7_2 C19_2 N14_2 125.8(9) . . ?
O7_2 C19_2 N13_2 124.6(9) . . ?
N14_2 C19_2 N13_2 109.6(9) . . ?
N15_2 C20_2 N13_2 113.0(8) . . ?
O8_2 C21_2 N15_2 128.6(9) . . ?
O8_2 C21_2 N16_2 126.5(9) . . ?
N15_2 C21_2 N16_2 104.9(8) . . ?
N5_2 C22_2 N14_2 113.1(8) . . ?
O4_2 C23_2 N7_2 126.2(9) . . ?
O4_2 C23_2 N8_2 126.9(9) . . ?
N7_2 C23_2 N8_2 106.8(8) . . ?
N10_2 C24_2 N12_2 112.9(7) . . ?
C4_2 N1_2 C3_2 128.2(8) . . ?
C4_2 N1_2 C1_2 123.9(8) . . ?
C3_2 N1_2 C1_2 107.4(7) . . ?
C3_2 N2_2 C2_2 115.9(8) . . ?
C3_2 N2_2 C13_2 123.8(8) . 2_675 ?
C2_2 N2_2 C13_2 115.4(7) . 2_675 ?
C4_2 N3_2 C5_2 125.3(8) . . ?
C4_2 N3_2 C7_2 126.6(8) . . ?
C5_2 N3_2 C7_2 103.7(8) . . ?
C5_2 N4_2 C6_2 112.7(8) . . ?
C5_2 N4_2 C15_2 123.8(8) . . ?
C6_2 N4_2 C15_2 121.5(8) . . ?
C8_2 N5_2 C22_2 123.9(8) . . ?
C8_2 N5_2 C1_2 110.8(7) . . ?
C22_2 N5_2 C1_2 119.0(7) . . ?
C2_2 N6_2 C8_2 110.7(7) 2_675 2_675 ?
C2_2 N6_2 C9_2 125.3(7) 2_675 . ?
C8_2 N6_2 C9_2 119.7(8) 2_675 . ?
C23_2 N7_2 C12_2 114.1(7) . . ?
C23_2 N7_2 C9_2 120.4(8) . . ?
C12_2 N7_2 C9_2 122.3(7) . . ?
C23_2 N8_2 C10_2 121.9(8) . . ?
C23_2 N8_2 C11_2 112.9(7) . . ?
C10_2 N8_2 C11_2 122.5(7) . . ?
C14_2 N9_2 C12_2 110.2(7) . . ?
C14_2 N9_2 C13_2 120.1(8) . . ?
C12_2 N9_2 C13_2 123.5(8) . . ?
C11_2 N10_2 C14_2 115.4(7) . . ?
C11_2 N10_2 C24_2 126.0(8) . . ?
C14_2 N10_2 C24_2 116.3(8) . . ?
C16_2 N11_2 C18_2 110.8(8) . . ?
C16_2 N11_2 C15_2 124.3(9) . . ?
C18_2 N11_2 C15_2 122.2(8) . . ?
C16_2 N12_2 C17_2 112.4(8) . . ?
C16_2 N12_2 C24_2 118.0(8) . . ?
C17_2 N12_2 C24_2 128.2(8) . . ?
C19_2 N13_2 C20_2 124.1(8) . . ?
C19_2 N13_2 C6_2 112.1(7) . . ?
C20_2 N13_2 C6_2 122.2(7) . . ?
C19_2 N14_2 C22_2 126.2(8) . . ?
C19_2 N14_2 C7_2 112.6(8) . . ?
C22_2 N14_2 C7_2 117.9(7) . . ?
C21_2 N15_2 C20_2 118.6(9) . . ?
C21_2 N15_2 C18_2 114.5(7) . . ?
C20_2 N15_2 C18_2 124.4(8) . . ?
C17_2 N16_2 C10_2 127.4(8) . . ?
C17_2 N16_2 C21_2 112.4(7) . . ?
C10_2 N16_2 C21_2 116.9(8) . . ?
N3_4 C1_4 N1_4 111.7(9) . . ?
N3_4 C1_4 C2_4 107.9(8) . . ?
N1_4 C1_4 C2_4 102.7(8) . . ?
N2_4 C2_4 N4_4 115.4(8) . . ?
N2_4 C2_4 C1_4 106.1(9) . . ?
N4_4 C2_4 C1_4 103.2(8) . . ?
O1_4 C3_4 N2_4 127.2(10) . . ?
O1_4 C3_4 N1_4 125.3(10) . . ?
N2_4 C3_4 N1_4 107.4(9) . . ?
O2_4 C4_4 N4_4 124.4(10) . . ?
O2_4 C4_4 N3_4 126.2(9) . . ?
N4_4 C4_4 N3_4 109.3(9) . . ?
N5_4 C5_4 N1_4 109.3(8) . . ?
O3_4 C6_4 N5_4 124.4(10) . . ?
O3_4 C6_4 N6_4 127.1(10) . . ?
N5_4 C6_4 N6_4 108.4(11) . . ?
N6_4 C7_4 N11_4 118.3(9) . . ?
N6_4 C7_4 C8_4 104.6(8) . . ?
N11_4 C7_4 C8_4 103.7(8) . . ?
N10_4 C8_4 N5_4 117.5(8) . . ?
N10_4 C8_4 C7_4 101.8(8) . . ?
N5_4 C8_4 C7_4 99.8(8) . . ?
N12_4 C9_4 N8_4 111.8(8) . . ?
N12_4 C9_4 C10_4 102.5(7) . . ?
N8_4 C9_4 C10_4 102.1(7) . . ?
N13_4 C10_4 N9_4 117.0(8) . . ?
N13_4 C10_4 C9_4 101.3(7) . . ?
N9_4 C10_4 C9_4 104.2(7) . . ?
O4_4 C11_4 N8_4 126.6(10) . . ?
O4_4 C11_4 N9_4 125.2(10) . . ?
N8_4 C11_4 N9_4 108.3(10) . . ?
N3_4 C12_4 N10_4 113.0(8) . . ?
O5_4 C13_4 N11_4 127.3(11) . . ?
O5_4 C13_4 N10_4 125.5(11) . . ?
N11_4 C13_4 N10_4 107.3(10) . . ?
N4_4 C14_4 N12_4 110.6(8) 2_675 . ?
O6_4 C15_4 N13_4 125.6(9) . . ?
O6_4 C15_4 N12_4 124.7(9) . . ?
N13_4 C15_4 N12_4 109.5(9) . . ?
N6_4 C16_4 N14_4 116.2(8) . . ?
O7_4 C17_4 N14_4 124.8(10) . . ?
O7_4 C17_4 N15_4 123.5(10) . . ?
N14_4 C17_4 N15_4 111.4(9) . . ?
N15_4 C18_4 N18_4 110.0(7) . . ?
N15_4 C18_4 C19_4 106.9(8) . . ?
N18_4 C18_4 C19_4 96.9(8) . . ?
N17_4 C19_4 N14_4 116.9(8) . . ?
N17_4 C19_4 C18_4 109.5(8) . . ?
N14_4 C19_4 C18_4 99.2(8) . . ?
N17_4 C20_4 N11_4 114.4(9) . . ?
O8_4 C21_4 N17_4 128.3(10) . . ?
O8_4 C21_4 N18_4 122.6(10) . . ?
N17_4 C21_4 N18_4 108.4(8) . . ?
N18_4 C22_4 N13_4 113.7(8) . . ?
N9_4 C23_4 N15_4 110.2(8) . . ?
N2_4 C24_4 N8_4 112.9(8) . 2_675 ?
C3_4 N1_4 C1_4 110.6(8) . . ?
C3_4 N1_4 C5_4 117.8(8) . . ?
C1_4 N1_4 C5_4 125.2(8) . . ?
C3_4 N2_4 C24_4 122.8(9) . . ?
C3_4 N2_4 C2_4 112.6(9) . . ?
C24_4 N2_4 C2_4 122.5(9) . . ?
C12_4 N3_4 C4_4 120.9(8) . . ?
C12_4 N3_4 C1_4 125.7(9) . . ?
C4_4 N3_4 C1_4 108.8(8) . . ?
C4_4 N4_4 C14_4 122.7(9) . 2_675 ?
C4_4 N4_4 C2_4 110.3(8) . . ?
C14_4 N4_4 C2_4 124.9(9) 2_675 . ?
C6_4 N5_4 C5_4 123.2(9) . . ?
C6_4 N5_4 C8_4 113.1(9) . . ?
C5_4 N5_4 C8_4 118.4(9) . . ?
C6_4 N6_4 C16_4 120.6(9) . . ?
C6_4 N6_4 C7_4 113.9(9) . . ?
C16_4 N6_4 C7_4 123.4(10) . . ?
C11_4 N8_4 C24_4 123.8(9) . 2_675 ?
C11_4 N8_4 C9_4 113.0(9) . . ?
C24_4 N8_4 C9_4 122.5(8) 2_675 . ?
C23_4 N9_4 C11_4 123.1(9) . . ?
C23_4 N9_4 C10_4 121.8(8) . . ?
C11_4 N9_4 C10_4 112.2(9) . . ?
C8_4 N10_4 C13_4 113.5(9) . . ?
C8_4 N10_4 C12_4 121.4(9) . . ?
C13_4 N10_4 C12_4 121.1(9) . . ?
C13_4 N11_4 C7_4 113.3(9) . . ?
C13_4 N11_4 C20_4 119.7(9) . . ?
C7_4 N11_4 C20_4 123.8(8) . . ?
C15_4 N12_4 C9_4 110.1(8) . . ?
C15_4 N12_4 C14_4 122.6(8) . . ?
C9_4 N12_4 C14_4 122.4(8) . . ?
C15_4 N13_4 C10_4 115.3(9) . . ?
C15_4 N13_4 C22_4 123.5(8) . . ?
C10_4 N13_4 C22_4 119.7(8) . . ?
C17_4 N14_4 C16_4 125.4(8) . . ?
C17_4 N14_4 C19_4 111.7(9) . . ?
C16_4 N14_4 C19_4 118.1(8) . . ?
C17_4 N15_4 C18_4 108.1(8) . . ?
C17_4 N15_4 C23_4 124.5(8) . . ?
C18_4 N15_4 C23_4 120.5(8) . . ?
C21_4 N17_4 C20_4 123.7(9) . . ?
C21_4 N17_4 C19_4 111.3(8) . . ?
C20_4 N17_4 C19_4 123.0(9) . . ?
C21_4 N18_4 C22_4 123.5(8) . . ?
C21_4 N18_4 C18_4 113.7(8) . . ?
C22_4 N18_4 C18_4 120.9(8) . . ?

