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

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

data_AT021C
_database_code_depnum_ccdc_archive 'CCDC 2410353'
loop_
_audit_author_name
_audit_author_address
'Katherine Robertson'
;Saint Marys University
Canada
;
_audit_update_record             
;
2024-12-15 deposited with the CCDC.	2025-06-20 downloaded from the CCDC.
;

#============================================================================== 

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(0.5(C38 H36 N4)), H2 O'
_chemical_formula_sum            'C38 H38 N4 O'
_chemical_formula_weight         566.72

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'

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

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

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

_cell_length_a                   10.6572(4)
_cell_length_b                   12.3917(5)
_cell_length_c                   12.8250(5)
_cell_angle_alpha                105.7410(14)
_cell_angle_beta                 95.3783(14)
_cell_angle_gamma                104.4287(14)
_cell_volume                     1554.92(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.2681
_cell_measurement_theta_max      26.3546

_exptl_crystal_description       'flat rod'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_source            'microfocus sealed tube'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            66976
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.003
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6366
_reflns_number_gt                4569
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v8.5.0.11 RC8'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_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)+(0.0608P)²+0.8412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6366
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.00156(16) 0.25227(14) 0.24787(12) 0.0345(3) Uani 1 1 d . . . . .
H1O H -0.048(3) 0.183(3) 0.240(2) 0.052 Uiso 1 1 d . U . . .
H2O H -0.053(3) 0.295(2) 0.242(2) 0.052 Uiso 1 1 d . U . . .
N1 N 0.14036(17) 0.20959(14) 0.05429(13) 0.0276(4) Uani 1 1 d . . . . .
H1N H 0.097(3) 0.219(2) 0.111(2) 0.053(8) Uiso 1 1 d . . . . .
N2 N 0.03080(16) 0.00053(14) -0.04100(13) 0.0272(4) Uani 1 1 d . . . . .
N3 N 0.13465(17) 0.35845(14) 0.48546(14) 0.0273(4) Uani 1 1 d . . . . .
H3N H 0.089(3) 0.330(2) 0.416(2) 0.057(8) Uiso 1 1 d . . . . .
N4 N 0.02917(16) 0.51374(14) 0.55036(13) 0.0274(4) Uani 1 1 d . . . . .
C1 C 0.1150(2) 0.10788(16) -0.03235(15) 0.0267(4) Uani 1 1 d . . . . .
C2 C 0.1889(2) 0.13166(17) -0.11113(16) 0.0281(4) Uani 1 1 d . . . . .
C3 C 0.2584(2) 0.25137(17) -0.07173(16) 0.0306(4) Uani 1 1 d . . . . .
H3 H 0.316546 0.292963 -0.108698 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2274(2) 0.29831(17) 0.03063(16) 0.0285(4) Uani 1 1 d . . . . .
C5 C 0.19448(19) 0.04322(17) -0.21408(15) 0.0278(4) Uani 1 1 d . . . . .
C6 C 0.0980(2) 0.01152(18) -0.30737(16) 0.0306(4) Uani 1 1 d . . . . .
C7 C 0.1029(2) -0.07551(18) -0.40080(17) 0.0346(5) Uani 1 1 d . . . . .
H7 H 0.036529 -0.098173 -0.463757 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2021(2) -0.12995(18) -0.40444(17) 0.0363(5) Uani 1 1 d . . . . .
C9 C 0.2979(2) -0.09588(19) -0.31221(19) 0.0387(5) Uani 1 1 d . . . . .
H9 H 0.366824 -0.132097 -0.313994 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2964(2) -0.00984(18) -0.21662(17) 0.0337(5) Uani 1 1 d . . . . .
C11 C -0.0075(2) 0.0726(2) -0.30737(19) 0.0424(5) Uani 1 1 d . . . . .
H11A H -0.072888 0.032999 -0.374801 0.064 Uiso 1 1 calc R U . . .
H11B H 0.031942 0.154163 -0.304004 0.064 Uiso 1 1 calc R U . . .
H11C H -0.050401 0.070600 -0.243300 0.064 Uiso 1 1 calc R U . . .
C12 C 0.2062(3) -0.2233(2) -0.5069(2) 0.0501(6) Uani 1 1 d . . . . .
H12A H 0.296711 -0.210405 -0.521148 0.075 Uiso 1 1 calc R U . . .
H12B H 0.149156 -0.219593 -0.569593 0.075 Uiso 1 1 calc R U . . .
H12C H 0.175558 -0.300466 -0.496565 0.075 Uiso 1 1 calc R U . . .
C13 C 0.4027(2) 0.0252(2) -0.1181(2) 0.0498(6) Uani 1 1 d . . . . .
H13A H 0.463237 -0.022790 -0.133616 0.075 Uiso 1 1 calc R U . . .
H13B H 0.363058 0.013379 -0.054656 0.075 Uiso 1 1 calc R U . . .
H13C H 0.451201 0.107918 -0.101736 0.075 Uiso 1 1 calc R U . . .
C14 C 0.2815(2) 0.41671(17) 0.10701(17) 0.0300(4) Uani 1 1 d . . . . .
C15 C 0.3385(2) 0.50908(18) 0.06800(19) 0.0359(5) Uani 1 1 d . . . . .
H15 H 0.337801 0.495432 -0.008637 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3959(2) 0.6204(2) 0.1403(2) 0.0428(6) Uani 1 1 d . . . . .
H16 H 0.434646 0.682481 0.112796 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3976(2) 0.6423(2) 0.2520(2) 0.0450(6) Uani 1 1 d . . . . .
H17 H 0.437884 0.718781 0.301254 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3405(3) 0.5523(2) 0.2913(2) 0.0455(6) Uani 1 1 d . . . . .
H18 H 0.341247 0.566804 0.368058 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2816(2) 0.44041(19) 0.21961(18) 0.0386(5) Uani 1 1 d . . . . .
H19 H 0.241045 0.379341 0.247630 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1106(2) 0.44713(17) 0.56569(16) 0.0271(4) Uani 1 1 d . . . . .
C21 C 0.18200(19) 0.45682(17) 0.66572(16) 0.0281(4) Uani 1 1 d . . . . .
C22 C 0.2490(2) 0.37096(18) 0.64452(16) 0.0307(4) Uani 1 1 d . . . . .
H22 H 0.305716 0.356506 0.697519 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2181(2) 0.31108(17) 0.53318(16) 0.0287(4) Uani 1 1 d . . . . .
C24 C 0.18779(19) 0.54481(17) 0.77262(15) 0.0283(4) Uani 1 1 d . . . . .
C25 C 0.2974(2) 0.64415(19) 0.81382(17) 0.0345(5) Uani 1 1 d . . . . .
C26 C 0.2982(2) 0.72810(19) 0.91144(18) 0.0384(5) Uani 1 1 d . . . . .
H26 H 0.371758 0.795748 0.939079 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1950(2) 0.71613(19) 0.96958(17) 0.0348(5) Uani 1 1 d . . . . .
C28 C 0.0893(2) 0.61584(18) 0.92966(16) 0.0318(5) Uani 1 1 d . . . . .
H28 H 0.018715 0.605975 0.969494 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0844(2) 0.52903(17) 0.83223(16) 0.0288(4) Uani 1 1 d . . . . .
C30 C 0.4126(2) 0.6597(2) 0.7543(2) 0.0511(6) Uani 1 1 d . . . . .
H30A H 0.476183 0.736303 0.791577 0.077 Uiso 1 1 calc R U . . .
H30B H 0.381905 0.655147 0.678316 0.077 Uiso 1 1 calc R U . . .
H30C H 0.454834 0.597924 0.754192 0.077 Uiso 1 1 calc R U . . .
C31 C 0.1970(3) 0.8100(2) 1.07370(19) 0.0458(6) Uani 1 1 d . . . . .
H31A H 0.250608 0.801120 1.135469 0.069 Uiso 1 1 calc R U . . .
H31B H 0.106972 0.802712 1.088001 0.069 Uiso 1 1 calc R U . . .
H31C H 0.234574 0.887203 1.065257 0.069 Uiso 1 1 calc R U . . .
C32 C -0.0300(2) 0.42062(19) 0.79243(19) 0.0395(5) Uani 1 1 d . . . . .
H32A H -0.092986 0.425194 0.843310 0.059 Uiso 1 1 calc R U . . .
H32B H 0.001250 0.351954 0.788911 0.059 Uiso 1 1 calc R U . . .
H32C H -0.073091 0.413839 0.719048 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2667(2) 0.21626(17) 0.47151(16) 0.0290(4) Uani 1 1 d . . . . .
C34 C 0.2664(2) 0.19145(19) 0.35844(17) 0.0365(5) Uani 1 1 d . . . . .
H34 H 0.231718 0.235436 0.319148 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3164(2) 0.1032(2) 0.30309(19) 0.0416(5) Uani 1 1 d . . . . .
H35 H 0.316133 0.087563 0.226322 0.050 Uiso 1 1 calc R U . . .
C36 C 0.3665(2) 0.03807(19) 0.35846(19) 0.0382(5) Uani 1 1 d . . . . .
H36 H 0.400868 -0.022120 0.320246 0.046 Uiso 1 1 calc R U . . .
C37 C 0.3663(2) 0.06091(19) 0.47013(19) 0.0358(5) Uani 1 1 d . . . . .
H37 H 0.400540 0.016065 0.508677 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3164(2) 0.14904(17) 0.52626(17) 0.0307(4) Uani 1 1 d . . . . .
H38 H 0.316147 0.163566 0.602876 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1O 0.86(3) . ?
O1 H2O 0.90(3) . ?
N1 C4 1.374(3) . ?
N1 C1 1.382(2) . ?
N1 H1N 0.89(3) . ?
N2 N2 1.292(3) 2 ?
N2 C1 1.376(3) . ?
N3 C23 1.365(3) . ?
N3 C20 1.381(2) . ?
N3 H3N 0.91(3) . ?
N4 N4 1.295(3) 2_566 ?
N4 C20 1.374(2) . ?
C1 C2 1.386(3) . ?
C2 C3 1.407(3) . ?
C2 C5 1.487(3) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C14 1.462(3) . ?
C5 C6 1.399(3) . ?
C5 C10 1.402(3) . ?
C6 C7 1.393(3) . ?
C6 C11 1.504(3) . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(3) . ?
C8 C12 1.510(3) . ?
C9 C10 1.394(3) . ?
C9 H9 0.9500 . ?
C10 C13 1.502(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.393(3) . ?
C14 C15 1.397(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C21 C22 1.405(3) . ?
C21 C24 1.487(3) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C33 1.466(3) . ?
C24 C29 1.403(3) . ?
C24 C25 1.405(3) . ?
C25 C26 1.392(3) . ?
C25 C30 1.506(3) . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(3) . ?
C27 C31 1.509(3) . ?
C28 C29 1.397(3) . ?
C28 H28 0.9500 . ?
C29 C32 1.499(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.391(3) . ?
C33 C34 1.398(3) . ?
C34 C35 1.387(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1O O1 H2O 105(2) . . ?
C4 N1 C1 108.96(16) . . ?
C4 N1 H1N 124.9(17) . . ?
C1 N1 H1N 125.3(17) . . ?
N2 N2 C1 114.26(19) 2 . ?
C23 N3 C20 108.99(16) . . ?
C23 N3 H3N 127.1(17) . . ?
C20 N3 H3N 122.9(17) . . ?
N4 N4 C20 113.94(19) 2_566 . ?
N2 C1 N1 126.65(17) . . ?
N2 C1 C2 124.93(17) . . ?
N1 C1 C2 108.42(17) . . ?
C1 C2 C3 106.79(16) . . ?
C1 C2 C5 124.81(18) . . ?
C3 C2 C5 128.35(18) . . ?
C4 C3 C2 108.24(18) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
N1 C4 C3 107.57(17) . . ?
N1 C4 C14 123.66(18) . . ?
C3 C4 C14 128.62(19) . . ?
C6 C5 C10 120.01(18) . . ?
C6 C5 C2 120.55(18) . . ?
C10 C5 C2 119.43(18) . . ?
C7 C6 C5 118.98(19) . . ?
C7 C6 C11 120.66(19) . . ?
C5 C6 C11 120.34(18) . . ?
C8 C7 C6 121.8(2) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 C7 118.34(19) . . ?
C9 C8 C12 120.7(2) . . ?
C7 C8 C12 120.9(2) . . ?
C8 C9 C10 121.8(2) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C5 119.0(2) . . ?
C9 C10 C13 120.3(2) . . ?
C5 C10 C13 120.72(19) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.26(19) . . ?
C19 C14 C4 121.78(19) . . ?
C15 C14 C4 119.94(19) . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.7(2) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
N4 C20 N3 126.35(17) . . ?
N4 C20 C21 125.47(17) . . ?
N3 C20 C21 108.18(17) . . ?
C20 C21 C22 106.67(17) . . ?
C20 C21 C24 125.51(17) . . ?
C22 C21 C24 127.79(18) . . ?
C23 C22 C21 108.23(18) . . ?
C23 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
N3 C23 C22 107.93(16) . . ?
N3 C23 C33 123.60(18) . . ?
C22 C23 C33 128.44(18) . . ?
C29 C24 C25 119.99(18) . . ?
C29 C24 C21 120.31(18) . . ?
C25 C24 C21 119.70(18) . . ?
C26 C25 C24 118.8(2) . . ?
C26 C25 C30 120.3(2) . . ?
C24 C25 C30 120.90(19) . . ?
C27 C26 C25 122.1(2) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 118.45(19) . . ?
C26 C27 C31 120.9(2) . . ?
C28 C27 C31 120.6(2) . . ?
C27 C28 C29 121.5(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C24 119.09(19) . . ?
C28 C29 C32 120.21(19) . . ?
C24 C29 C32 120.70(17) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 118.25(18) . . ?
C38 C33 C23 119.70(18) . . ?
C34 C33 C23 122.05(18) . . ?
C35 C34 C33 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.51(19) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 120.4(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 120.71(19) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?

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
N2 N2 C1 N1 1.6(3) 2 . . . ?
N2 N2 C1 C2 -178.1(2) 2 . . . ?
C4 N1 C1 N2 -178.50(19) . . . . ?
C4 N1 C1 C2 1.2(2) . . . . ?
N2 C1 C2 C3 178.51(19) . . . . ?
N1 C1 C2 C3 -1.2(2) . . . . ?
N2 C1 C2 C5 -3.8(3) . . . . ?
N1 C1 C2 C5 176.50(18) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C5 C2 C3 C4 -176.8(2) . . . . ?
C1 N1 C4 C3 -0.7(2) . . . . ?
C1 N1 C4 C14 -176.49(18) . . . . ?
C2 C3 C4 N1 0.0(2) . . . . ?
C2 C3 C4 C14 175.5(2) . . . . ?
C1 C2 C5 C6 83.8(3) . . . . ?
C3 C2 C5 C6 -99.0(3) . . . . ?
C1 C2 C5 C10 -95.2(3) . . . . ?
C3 C2 C5 C10 82.0(3) . . . . ?
C10 C5 C6 C7 1.9(3) . . . . ?
C2 C5 C6 C7 -177.09(18) . . . . ?
C10 C5 C6 C11 -176.7(2) . . . . ?
C2 C5 C6 C11 4.3(3) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
C11 C6 C7 C8 177.4(2) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C6 C7 C8 C12 -179.4(2) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C12 C8 C9 C10 179.9(2) . . . . ?
C8 C9 C10 C5 0.2(3) . . . . ?
C8 C9 C10 C13 -179.8(2) . . . . ?
C6 C5 C10 C9 -1.4(3) . . . . ?
C2 C5 C10 C9 177.57(19) . . . . ?
C6 C5 C10 C13 178.5(2) . . . . ?
C2 C5 C10 C13 -2.5(3) . . . . ?
N1 C4 C14 C19 20.0(3) . . . . ?
C3 C4 C14 C19 -154.9(2) . . . . ?
N1 C4 C14 C15 -162.0(2) . . . . ?
C3 C4 C14 C15 23.1(3) . . . . ?
C19 C14 C15 C16 1.4(3) . . . . ?
C4 C14 C15 C16 -176.69(19) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C18 C19 C14 1.2(4) . . . . ?
C15 C14 C19 C18 -1.9(3) . . . . ?
C4 C14 C19 C18 176.2(2) . . . . ?
N4 N4 C20 N3 0.7(3) 2_566 . . . ?
N4 N4 C20 C21 -178.4(2) 2_566 . . . ?
C23 N3 C20 N4 -178.38(19) . . . . ?
C23 N3 C20 C21 0.9(2) . . . . ?
N4 C20 C21 C22 178.64(19) . . . . ?
N3 C20 C21 C22 -0.6(2) . . . . ?
N4 C20 C21 C24 -3.2(3) . . . . ?
N3 C20 C21 C24 177.55(18) . . . . ?
C20 C21 C22 C23 0.1(2) . . . . ?
C24 C21 C22 C23 -178.0(2) . . . . ?
C20 N3 C23 C22 -0.8(2) . . . . ?
C20 N3 C23 C33 -178.67(19) . . . . ?
C21 C22 C23 N3 0.4(2) . . . . ?
C21 C22 C23 C33 178.1(2) . . . . ?
C20 C21 C24 C29 79.0(3) . . . . ?
C22 C21 C24 C29 -103.2(3) . . . . ?
C20 C21 C24 C25 -100.9(3) . . . . ?
C22 C21 C24 C25 76.9(3) . . . . ?
C29 C24 C25 C26 -2.8(3) . . . . ?
C21 C24 C25 C26 177.07(19) . . . . ?
C29 C24 C25 C30 176.8(2) . . . . ?
C21 C24 C25 C30 -3.3(3) . . . . ?
C24 C25 C26 C27 0.6(3) . . . . ?
C30 C25 C26 C27 -179.0(2) . . . . ?
C25 C26 C27 C28 1.3(3) . . . . ?
C25 C26 C27 C31 -178.4(2) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C31 C27 C28 C29 178.6(2) . . . . ?
C27 C28 C29 C24 -1.1(3) . . . . ?
C27 C28 C29 C32 178.8(2) . . . . ?
C25 C24 C29 C28 3.1(3) . . . . ?
C21 C24 C29 C28 -176.86(18) . . . . ?
C25 C24 C29 C32 -176.8(2) . . . . ?
C21 C24 C29 C32 3.3(3) . . . . ?
N3 C23 C33 C38 -160.2(2) . . . . ?
C22 C23 C33 C38 22.4(3) . . . . ?
N3 C23 C33 C34 20.7(3) . . . . ?
C22 C23 C33 C34 -156.8(2) . . . . ?
C38 C33 C34 C35 -1.0(3) . . . . ?
C23 C33 C34 C35 178.2(2) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C35 C36 C37 C38 -0.2(3) . . . . ?
C36 C37 C38 C33 -0.5(3) . . . . ?
C34 C33 C38 C37 1.0(3) . . . . ?
C23 C33 C38 C37 -178.18(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N O1 0.89(3) 2.11(3) 3.000(2) 176(3) . yes
N3 H3N O1 0.91(3) 2.12(3) 3.019(2) 172(2) . yes

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_AT025
_database_code_depnum_ccdc_archive 'CCDC 2410355'
loop_
_audit_author_name
_audit_author_address
'Katherine Robertson'
;Saint Marys University
Canada
;
_audit_update_record             
;
2024-12-15 deposited with the CCDC.	2025-06-20 downloaded from the CCDC.
;

#============================================================================== 

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H35 B F2 N4, C2 H3 N'
_chemical_formula_sum            'C40 H38 B F2 N5'
_chemical_formula_weight         637.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   22.8308(5)
_cell_length_b                   19.6331(5)
_cell_length_c                   7.7170(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3459.06(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9721
_cell_measurement_theta_min      2.2583
_cell_measurement_theta_max      34.1022

_exptl_crystal_description       'flat rod'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_source            'microfocus sealed tube'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            54194
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.064
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8321
_reflns_number_gt                7874
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_max     0.932
_reflns_Friedel_fraction_full    0.978

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

_computing_data_collection       'Bruker Instrument Service v8.5.0.11 RC8'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_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)+(0.0552P)²+0.5799P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3232 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.23(17)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8321
_refine_ls_number_parameters     444
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.30508(9) 0.75861(10) 0.5702(3) 0.0298(4) Uani 1 1 d . . . . .
F1 F 0.30139(6) 0.77284(6) 0.74219(18) 0.0396(3) Uani 1 1 d . . . . .
F2 F 0.34641(5) 0.79633(6) 0.4857(2) 0.0406(3) Uani 1 1 d . . . . .
N1 N 0.36967(7) 0.57314(7) 0.5363(2) 0.0276(3) Uani 1 1 d D . . . .
H1N H 0.3405(10) 0.5516(12) 0.502(4) 0.044(7) Uiso 1 1 d D . . . .
N2 N 0.31845(7) 0.67832(7) 0.5366(2) 0.0275(3) Uani 1 1 d . . . . .
N3 N 0.27826(7) 0.64827(8) 0.4415(2) 0.0298(3) Uani 1 1 d . . . . .
N4 N 0.24484(7) 0.75821(8) 0.4783(2) 0.0308(3) Uani 1 1 d . . . . .
N5 N 0.26323(12) 0.48257(13) 0.5763(5) 0.0724(8) Uani 1 1 d . . . . .
C1 C 0.36607(8) 0.64027(9) 0.5842(3) 0.0275(4) Uani 1 1 d . . . . .
C2 C 0.41609(8) 0.65769(9) 0.6794(3) 0.0274(4) Uani 1 1 d . . . . .
C3 C 0.44992(8) 0.59769(9) 0.6861(3) 0.0286(4) Uani 1 1 d . . . . .
H3 H 0.486998 0.593343 0.740919 0.034 Uiso 1 1 calc R U . . .
C4 C 0.42049(8) 0.54603(9) 0.6001(3) 0.0265(4) Uani 1 1 d . . . . .
C5 C 0.43110(8) 0.72219(9) 0.7703(3) 0.0263(4) Uani 1 1 d . . . . .
C6 C 0.47078(8) 0.76824(9) 0.6965(3) 0.0301(4) Uani 1 1 d . . . . .
C7 C 0.48744(8) 0.82529(10) 0.7921(3) 0.0341(4) Uani 1 1 d . . . . .
H7 H 0.514214 0.856750 0.742284 0.041 Uiso 1 1 calc R U . . .
C8 C 0.46629(8) 0.83751(9) 0.9566(3) 0.0330(4) Uani 1 1 d . . . . .
C9 C 0.42683(8) 0.79120(10) 1.0274(3) 0.0325(4) Uani 1 1 d . . . . .
H9 H 0.411799 0.799063 1.140489 0.039 Uiso 1 1 calc R U . . .
C10 C 0.40889(7) 0.73366(9) 0.9365(3) 0.0287(4) Uani 1 1 d . . . . .
C11 C 0.49447(11) 0.75711(12) 0.5173(3) 0.0454(5) Uani 1 1 d . . . . .
H11A H 0.518187 0.796463 0.483011 0.068 Uiso 1 1 calc R U . . .
H11B H 0.461878 0.751592 0.435885 0.068 Uiso 1 1 calc R U . . .
H11C H 0.518814 0.715997 0.516080 0.068 Uiso 1 1 calc R U . . .
C12 C 0.48647(11) 0.89821(13) 1.0598(4) 0.0507(6) Uani 1 1 d . . . . .
H12A H 0.517417 0.884186 1.140201 0.076 Uiso 1 1 calc R U . . .
H12B H 0.453397 0.916863 1.125363 0.076 Uiso 1 1 calc R U . . .
H12C H 0.501719 0.933086 0.980918 0.076 Uiso 1 1 calc R U . . .
C13 C 0.36760(10) 0.68408(12) 1.0212(3) 0.0423(5) Uani 1 1 d . . . . .
H13A H 0.333223 0.677507 0.946990 0.063 Uiso 1 1 calc R U . . .
H13B H 0.355153 0.702073 1.133778 0.063 Uiso 1 1 calc R U . . .
H13C H 0.387515 0.640356 1.037944 0.063 Uiso 1 1 calc R U . . .
C14 C 0.43501(8) 0.47407(9) 0.5794(3) 0.0274(4) Uani 1 1 d . . . . .
C15 C 0.48108(8) 0.44573(10) 0.6747(3) 0.0331(4) Uani 1 1 d . . . . .
H15 H 0.504130 0.473923 0.747859 0.040 Uiso 1 1 calc R U . . .
C16 C 0.49330(9) 0.37664(11) 0.6628(3) 0.0397(5) Uani 1 1 d . . . . .
H16 H 0.524449 0.357781 0.728822 0.048 Uiso 1 1 calc R U . . .
C17 C 0.46043(10) 0.33495(10) 0.5553(3) 0.0421(6) Uani 1 1 d . . . . .
H17 H 0.468682 0.287596 0.548718 0.051 Uiso 1 1 calc R U . . .
C18 C 0.41561(10) 0.36261(10) 0.4579(3) 0.0404(5) Uani 1 1 d . . . . .
H18 H 0.393477 0.334282 0.382565 0.049 Uiso 1 1 calc R U . . .
C19 C 0.40269(9) 0.43158(9) 0.4694(3) 0.0328(4) Uani 1 1 d . . . . .
H19 H 0.371687 0.450080 0.402176 0.039 Uiso 1 1 calc R U . . .
C20 C 0.23586(8) 0.69464(10) 0.4092(3) 0.0310(4) Uani 1 1 d . . . . .
C21 C 0.18238(8) 0.69167(10) 0.3205(3) 0.0314(4) Uani 1 1 d . . . . .
C22 C 0.15865(9) 0.75678(11) 0.3394(3) 0.0342(4) Uani 1 1 d . . . . .
H22 H 0.122190 0.771416 0.293212 0.041 Uiso 1 1 calc R U . . .
C23 C 0.19715(8) 0.79734(10) 0.4374(3) 0.0317(4) Uani 1 1 d . . . . .
C24 C 0.15888(8) 0.63039(10) 0.2325(3) 0.0305(4) Uani 1 1 d . . . . .
C25 C 0.13417(9) 0.57780(11) 0.3298(3) 0.0323(4) Uani 1 1 d . . . . .
C26 C 0.11464(9) 0.51918(11) 0.2481(3) 0.0360(4) Uani 1 1 d . . . . .
H26 H 0.097925 0.483660 0.315536 0.043 Uiso 1 1 calc R U . . .
C27 C 0.11896(10) 0.51136(11) 0.0708(3) 0.0386(5) Uani 1 1 d . . . . .
C28 C 0.14376(12) 0.56379(13) -0.0242(3) 0.0462(5) Uani 1 1 d . . . . .
H28 H 0.147457 0.558725 -0.146185 0.055 Uiso 1 1 calc R U . . .
C29 C 0.16343(10) 0.62363(12) 0.0529(3) 0.0402(5) Uani 1 1 d . . . . .
C30 C 0.13012(12) 0.58345(14) 0.5242(3) 0.0486(6) Uani 1 1 d . . . . .
H30A H 0.102869 0.548985 0.568244 0.073 Uiso 1 1 calc R U . . .
H30B H 0.115932 0.628915 0.555587 0.073 Uiso 1 1 calc R U . . .
H30C H 0.168925 0.576119 0.575187 0.073 Uiso 1 1 calc R U . . .
C31 C 0.09640(14) 0.44811(13) -0.0178(4) 0.0576(7) Uani 1 1 d . . . . .
H31A H 0.097366 0.409814 0.063637 0.086 Uiso 1 1 calc R U . . .
H31B H 0.121124 0.437679 -0.118131 0.086 Uiso 1 1 calc R U . . .
H31C H 0.056032 0.455726 -0.056393 0.086 Uiso 1 1 calc R U . . .
C32 C 0.18977(16) 0.67899(17) -0.0584(4) 0.0648(8) Uani 1 1 d . . . . .
H32A H 0.204402 0.659116 -0.166557 0.097 Uiso 1 1 calc R U . . .
H32B H 0.222196 0.700622 0.003982 0.097 Uiso 1 1 calc R U . . .
H32C H 0.159790 0.713175 -0.084886 0.097 Uiso 1 1 calc R U . . .
C33 C 0.19085(9) 0.86836(10) 0.4891(3) 0.0325(4) Uani 1 1 d . . . . .
C34 C 0.13877(10) 0.90310(12) 0.4540(3) 0.0431(5) Uani 1 1 d . . . . .
H34 H 0.107767 0.880186 0.396198 0.052 Uiso 1 1 calc R U . . .
C35 C 0.13179(12) 0.97059(13) 0.5025(4) 0.0515(6) Uani 1 1 d . . . . .
H35 H 0.096131 0.993560 0.477879 0.062 Uiso 1 1 calc R U . . .
C36 C 0.17659(11) 1.00463(12) 0.5867(3) 0.0425(5) Uani 1 1 d . . . . .
H36 H 0.171645 1.050874 0.619827 0.051 Uiso 1 1 calc R U . . .
C37 C 0.22835(10) 0.97145(11) 0.6225(3) 0.0417(5) Uani 1 1 d . . . . .
H37 H 0.259148 0.994863 0.680001 0.050 Uiso 1 1 calc R U . . .
C38 C 0.23551(9) 0.90410(11) 0.5748(4) 0.0407(5) Uani 1 1 d . . . . .
H38 H 0.271306 0.881597 0.600535 0.049 Uiso 1 1 calc R U . . .
C39 C 0.24275(10) 0.43093(13) 0.5828(4) 0.0458(5) Uani 1 1 d . . . . .
C40 C 0.21759(18) 0.36331(17) 0.5891(5) 0.0750(10) Uani 1 1 d . . . . .
H40A H 0.248549 0.329361 0.572391 0.113 Uiso 1 1 calc R U . . .
H40B H 0.188260 0.358598 0.497162 0.113 Uiso 1 1 calc R U . . .
H40C H 0.198941 0.356194 0.702027 0.113 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F1 1.359(3) . ?
B1 F2 1.365(3) . ?
B1 N4 1.548(2) . ?
B1 N2 1.627(2) . ?
N1 C4 1.368(2) . ?
N1 C1 1.371(2) . ?
N1 H1N 0.83(2) . ?
N2 N3 1.314(2) . ?
N2 C1 1.369(2) . ?
N3 C20 1.352(2) . ?
N4 C23 1.369(2) . ?
N4 C20 1.372(2) . ?
N5 C39 1.118(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.410(2) . ?
C2 C5 1.488(2) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C14 1.460(2) . ?
C5 C10 1.398(3) . ?
C5 C6 1.401(3) . ?
C6 C7 1.394(3) . ?
C6 C11 1.501(3) . ?
C7 C8 1.379(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(3) . ?
C8 C12 1.505(3) . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C13 1.504(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.399(3) . ?
C14 C19 1.400(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.401(3) . ?
C21 C22 1.396(3) . ?
C21 C24 1.482(3) . ?
C22 C23 1.407(3) . ?
C22 H22 0.9500 . ?
C23 C33 1.458(3) . ?
C24 C25 1.395(3) . ?
C24 C29 1.397(3) . ?
C25 C26 1.386(3) . ?
C25 C30 1.507(3) . ?
C26 C27 1.380(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(3) . ?
C27 C31 1.508(3) . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
C29 C32 1.510(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.397(3) . ?
C33 C38 1.403(3) . ?
C34 C35 1.386(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.377(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.447(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 B1 F2 113.45(17) . . ?
F1 B1 N4 113.18(18) . . ?
F2 B1 N4 113.44(18) . . ?
F1 B1 N2 111.52(16) . . ?
F2 B1 N2 108.66(16) . . ?
N4 B1 N2 95.08(14) . . ?
C4 N1 C1 109.13(15) . . ?
C4 N1 H1N 126.6(18) . . ?
C1 N1 H1N 121.8(18) . . ?
N3 N2 C1 117.33(15) . . ?
N3 N2 B1 113.15(14) . . ?
C1 N2 B1 129.40(15) . . ?
N2 N3 C20 107.48(15) . . ?
C23 N4 C20 107.58(16) . . ?
C23 N4 B1 144.04(17) . . ?
C20 N4 B1 108.38(14) . . ?
N2 C1 N1 119.96(16) . . ?
N2 C1 C2 130.93(16) . . ?
N1 C1 C2 109.10(15) . . ?
C1 C2 C3 105.19(15) . . ?
C1 C2 C5 130.03(16) . . ?
C3 C2 C5 124.59(16) . . ?
C4 C3 C2 109.16(16) . . ?
C4 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
N1 C4 C3 107.40(15) . . ?
N1 C4 C14 121.99(16) . . ?
C3 C4 C14 130.56(16) . . ?
C10 C5 C6 120.24(17) . . ?
C10 C5 C2 119.10(17) . . ?
C6 C5 C2 120.46(18) . . ?
C7 C6 C5 118.71(19) . . ?
C7 C6 C11 120.38(19) . . ?
C5 C6 C11 120.90(17) . . ?
C8 C7 C6 122.07(19) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 118.34(17) . . ?
C7 C8 C12 121.2(2) . . ?
C9 C8 C12 120.5(2) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C5 119.13(18) . . ?
C9 C10 C13 119.4(2) . . ?
C5 C10 C13 121.44(19) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 118.54(17) . . ?
C15 C14 C4 119.89(18) . . ?
C19 C14 C4 121.54(17) . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 119.66(18) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
N3 C20 N4 115.72(16) . . ?
N3 C20 C21 133.31(18) . . ?
N4 C20 C21 110.96(17) . . ?
C22 C21 C20 104.42(17) . . ?
C22 C21 C24 130.59(17) . . ?
C20 C21 C24 124.97(18) . . ?
C21 C22 C23 109.39(17) . . ?
C21 C22 H22 125.3 . . ?
C23 C22 H22 125.3 . . ?
N4 C23 C22 107.65(17) . . ?
N4 C23 C33 123.51(18) . . ?
C22 C23 C33 128.84(17) . . ?
C25 C24 C29 119.6(2) . . ?
C25 C24 C21 120.04(19) . . ?
C29 C24 C21 120.32(19) . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 C30 119.6(2) . . ?
C24 C25 C30 120.4(2) . . ?
C27 C26 C25 121.3(2) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 118.1(2) . . ?
C26 C27 C31 121.1(2) . . ?
C28 C27 C31 120.8(2) . . ?
C27 C28 C29 122.2(2) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C24 118.7(2) . . ?
C28 C29 C32 119.6(2) . . ?
C24 C29 C32 121.7(2) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 117.75(19) . . ?
C34 C33 C23 119.86(19) . . ?
C38 C33 C23 122.39(18) . . ?
C35 C34 C33 120.8(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 121.19(19) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
N5 C39 C40 178.5(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 B1 N2 N3 121.72(18) . . . . ?
F2 B1 N2 N3 -112.50(19) . . . . ?
N4 B1 N2 N3 4.3(2) . . . . ?
F1 B1 N2 C1 -62.4(3) . . . . ?
F2 B1 N2 C1 63.4(3) . . . . ?
N4 B1 N2 C1 -179.75(19) . . . . ?
C1 N2 N3 C20 -179.74(18) . . . . ?
B1 N2 N3 C20 -3.3(2) . . . . ?
F1 B1 N4 C23 61.4(4) . . . . ?
F2 B1 N4 C23 -69.7(4) . . . . ?
N2 B1 N4 C23 177.4(3) . . . . ?
F1 B1 N4 C20 -119.73(19) . . . . ?
F2 B1 N4 C20 109.15(19) . . . . ?
N2 B1 N4 C20 -3.7(2) . . . . ?
N3 N2 C1 N1 -1.6(3) . . . . ?
B1 N2 C1 N1 -177.39(19) . . . . ?
N3 N2 C1 C2 178.1(2) . . . . ?
B1 N2 C1 C2 2.4(4) . . . . ?
C4 N1 C1 N2 -179.37(18) . . . . ?
C4 N1 C1 C2 0.8(2) . . . . ?
N2 C1 C2 C3 -179.7(2) . . . . ?
N1 C1 C2 C3 0.1(2) . . . . ?
N2 C1 C2 C5 5.1(4) . . . . ?
N1 C1 C2 C5 -175.1(2) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C5 C2 C3 C4 174.59(19) . . . . ?
C1 N1 C4 C3 -1.4(2) . . . . ?
C1 N1 C4 C14 176.19(18) . . . . ?
C2 C3 C4 N1 1.5(2) . . . . ?
C2 C3 C4 C14 -175.9(2) . . . . ?
C1 C2 C5 C10 82.5(3) . . . . ?
C3 C2 C5 C10 -91.9(2) . . . . ?
C1 C2 C5 C6 -102.7(3) . . . . ?
C3 C2 C5 C6 82.9(3) . . . . ?
C10 C5 C6 C7 0.0(3) . . . . ?
C2 C5 C6 C7 -174.71(17) . . . . ?
C10 C5 C6 C11 -179.24(19) . . . . ?
C2 C5 C6 C11 6.0(3) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C11 C6 C7 C8 179.5(2) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C8 C12 177.9(2) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C12 C8 C9 C10 -178.06(19) . . . . ?
C8 C9 C10 C5 0.1(3) . . . . ?
C8 C9 C10 C13 178.12(18) . . . . ?
C6 C5 C10 C9 -0.2(3) . . . . ?
C2 C5 C10 C9 174.63(16) . . . . ?
C6 C5 C10 C13 -178.19(18) . . . . ?
C2 C5 C10 C13 -3.4(3) . . . . ?
N1 C4 C14 C15 -167.40(18) . . . . ?
C3 C4 C14 C15 9.6(3) . . . . ?
N1 C4 C14 C19 10.7(3) . . . . ?
C3 C4 C14 C19 -172.3(2) . . . . ?
C19 C14 C15 C16 -1.5(3) . . . . ?
C4 C14 C15 C16 176.65(19) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C17 C18 C19 C14 0.2(3) . . . . ?
C15 C14 C19 C18 1.1(3) . . . . ?
C4 C14 C19 C18 -177.0(2) . . . . ?
N2 N3 C20 N4 0.5(3) . . . . ?
N2 N3 C20 C21 -178.0(2) . . . . ?
C23 N4 C20 N3 -178.18(19) . . . . ?
B1 N4 C20 N3 2.5(3) . . . . ?
C23 N4 C20 C21 0.7(2) . . . . ?
B1 N4 C20 C21 -178.60(19) . . . . ?
N3 C20 C21 C22 178.2(2) . . . . ?
N4 C20 C21 C22 -0.3(3) . . . . ?
N3 C20 C21 C24 -0.6(4) . . . . ?
N4 C20 C21 C24 -179.2(2) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C24 C21 C22 C23 178.7(2) . . . . ?
C20 N4 C23 C22 -0.7(2) . . . . ?
B1 N4 C23 C22 178.1(3) . . . . ?
C20 N4 C23 C33 179.9(2) . . . . ?
B1 N4 C23 C33 -1.2(4) . . . . ?
C21 C22 C23 N4 0.5(3) . . . . ?
C21 C22 C23 C33 179.8(2) . . . . ?
C22 C21 C24 C25 -102.2(3) . . . . ?
C20 C21 C24 C25 76.4(3) . . . . ?
C22 C21 C24 C29 80.4(3) . . . . ?
C20 C21 C24 C29 -101.0(3) . . . . ?
C29 C24 C25 C26 0.4(3) . . . . ?
C21 C24 C25 C26 -177.06(18) . . . . ?
C29 C24 C25 C30 178.6(2) . . . . ?
C21 C24 C25 C30 1.2(3) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C30 C25 C26 C27 -178.3(2) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C25 C26 C27 C31 -178.6(2) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C31 C27 C28 C29 178.1(2) . . . . ?
C27 C28 C29 C24 1.1(4) . . . . ?
C27 C28 C29 C32 -179.7(3) . . . . ?
C25 C24 C29 C28 -0.9(3) . . . . ?
C21 C24 C29 C28 176.5(2) . . . . ?
C25 C24 C29 C32 180.0(2) . . . . ?
C21 C24 C29 C32 -2.6(4) . . . . ?
N4 C23 C33 C34 -174.9(2) . . . . ?
C22 C23 C33 C34 5.9(4) . . . . ?
N4 C23 C33 C38 4.9(3) . . . . ?
C22 C23 C33 C38 -174.3(2) . . . . ?
C38 C33 C34 C35 0.0(4) . . . . ?
C23 C33 C34 C35 179.8(2) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C34 C35 C36 C37 0.0(4) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C36 C37 C38 C33 0.3(4) . . . . ?
C34 C33 C38 C37 -0.2(4) . . . . ?
C23 C33 C38 C37 -180.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N N5 0.83(2) 2.30(2) 3.027(3) 146(3) . yes
N1 H1N N3 0.83(2) 2.42(3) 2.658(2) 97.7(19) . yes

_refine_diff_density_max         0.180
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.035



####################################################################### 
# 
# 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_AT023
_database_code_depnum_ccdc_archive 'CCDC 2410354'
loop_
_audit_author_name
_audit_author_address
'Katherine Robertson'
;Saint Marys University
Canada
;
_audit_update_record             
;
2024-12-15 deposited with the CCDC.	2025-06-20 downloaded from the CCDC.
;

#============================================================================== 

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C40 H40 N4)'
_chemical_formula_sum            'C160 H160 N16'
_chemical_formula_weight         2307.03

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'

_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                   19.2320(8)
_cell_length_b                   19.9165(7)
_cell_length_c                   19.9108(8)
_cell_angle_alpha                68.1270(14)
_cell_angle_beta                 74.0072(15)
_cell_angle_gamma                73.9936(14)
_cell_volume                     6674.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.3092
_cell_measurement_theta_max      28.2090

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7059
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_source            'microfocus sealed tube'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            415165
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.826
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             33105
_reflns_number_gt                26580
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker Instrument Service v8.5.0.11 RC8'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0647P)²+1.9828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         33105
_refine_ls_number_parameters     1586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1_1 N 0.38520(9) 0.87539(9) 0.21581(9) 0.0253(3) Uani 1 1 d . . . . .
N2_1 N 0.46649(9) 0.76408(9) 0.25881(10) 0.0274(3) Uani 1 1 d . . . . .
N3_1 N 0.52939(9) 0.73347(9) 0.27767(10) 0.0279(3) Uani 1 1 d . . . . .
N4_1 N 0.61357(9) 0.62174(9) 0.31207(9) 0.0271(3) Uani 1 1 d . . . . .
C1_1 C 0.45242(10) 0.83966(10) 0.23729(11) 0.0251(4) Uani 1 1 d . . . . .
C2_1 C 0.49357(11) 0.89233(11) 0.22453(11) 0.0264(4) Uani 1 1 d . . . . .
C3_1 C 0.44953(11) 0.96109(11) 0.19354(12) 0.0289(4) Uani 1 1 d . . . . .
H3_1 H 0.463183 1.007707 0.178000 0.035 Uiso 1 1 calc R U . . .
C4_1 C 0.38317(11) 0.94962(11) 0.18945(11) 0.0266(4) Uani 1 1 d . . . . .
C5_1 C 0.32968(11) 0.83627(12) 0.22022(13) 0.0315(4) Uani 1 1 d . . . . .
H5A_1 H 0.297257 0.828001 0.268907 0.047 Uiso 1 1 calc R U . . .
H5B_1 H 0.353886 0.788697 0.212728 0.047 Uiso 1 1 calc R U . . .
H5C_1 H 0.300466 0.865719 0.181991 0.047 Uiso 1 1 calc R U . . .
C6_1 C 0.56832(11) 0.87896(11) 0.24009(12) 0.0273(4) Uani 1 1 d . . . . .
C7_1 C 0.63000(12) 0.88366(12) 0.18232(12) 0.0319(4) Uani 1 1 d . . . . .
C8_1 C 0.69942(12) 0.87308(13) 0.19768(14) 0.0379(5) Uani 1 1 d . . . . .
H8_1 H 0.741033 0.876408 0.158387 0.045 Uiso 1 1 calc R U . . .
C9_1 C 0.70966(12) 0.85778(13) 0.26884(14) 0.0377(5) Uani 1 1 d . . . . .
C10_1 C 0.64826(13) 0.85198(13) 0.32529(13) 0.0361(5) Uani 1 1 d . . . . .
H10_1 H 0.654344 0.841006 0.374276 0.043 Uiso 1 1 calc R U . . .
C11_1 C 0.57807(12) 0.86169(12) 0.31263(12) 0.0310(4) Uani 1 1 d . . . . .
C12_1 C 0.62181(14) 0.89901(16) 0.10477(14) 0.0447(6) Uani 1 1 d . . . . .
H12A_1 H 0.670403 0.898920 0.072176 0.067 Uiso 1 1 calc R U . . .
H12B_1 H 0.589925 0.947329 0.088202 0.067 Uiso 1 1 calc R U . . .
H12C_1 H 0.599751 0.860798 0.103369 0.067 Uiso 1 1 calc R U . . .
C13_1 C 0.78484(15) 0.8494(2) 0.2840(2) 0.0611(8) Uani 1 1 d . . . . .
H13A_1 H 0.788876 0.895197 0.289061 0.092 Uiso 1 1 calc R U . . .
H13B_1 H 0.822931 0.838791 0.243043 0.092 Uiso 1 1 calc R U . . .
H13C_1 H 0.791508 0.808709 0.329794 0.092 Uiso 1 1 calc R U . . .
C14_1 C 0.51394(13) 0.85243(14) 0.37609(13) 0.0399(5) Uani 1 1 d . . . . .
H14A_1 H 0.531294 0.838181 0.422292 0.060 Uiso 1 1 calc R U . . .
H14B_1 H 0.490403 0.813969 0.377526 0.060 Uiso 1 1 calc R U . . .
H14C_1 H 0.478189 0.899079 0.369972 0.060 Uiso 1 1 calc R U . . .
C15_1 C 0.32050(12) 1.00617(11) 0.16226(12) 0.0280(4) Uani 1 1 d . . . . .
C16_1 C 0.24764(12) 1.00306(13) 0.19775(13) 0.0368(5) Uani 1 1 d . . . . .
H16_1 H 0.236820 0.961462 0.239246 0.044 Uiso 1 1 calc R U . . .
C17_1 C 0.19069(13) 1.05998(14) 0.17322(15) 0.0442(5) Uani 1 1 d . . . . .
H17_1 H 0.141244 1.056699 0.197858 0.053 Uiso 1 1 calc R U . . .
C18_1 C 0.20482(14) 1.12137(13) 0.11350(14) 0.0406(5) Uani 1 1 d . . . . .
H18_1 H 0.165652 1.160645 0.097490 0.049 Uiso 1 1 calc R U . . .
C19_1 C 0.27676(13) 1.12474(12) 0.07744(13) 0.0389(5) Uani 1 1 d . . . . .
H19_1 H 0.287204 1.166510 0.036012 0.047 Uiso 1 1 calc R U . . .
C20_1 C 0.33431(13) 1.06731(12) 0.10131(13) 0.0356(5) Uani 1 1 d . . . . .
H20_1 H 0.383528 1.070090 0.075539 0.043 Uiso 1 1 calc R U . . .
C21_1 C 0.54626(11) 0.65852(10) 0.29163(11) 0.0260(4) Uani 1 1 d . . . . .
C22_1 C 0.51229(11) 0.60837(11) 0.28497(12) 0.0276(4) Uani 1 1 d . . . . .
C23_1 C 0.56165(12) 0.53975(11) 0.30167(12) 0.0299(4) Uani 1 1 d . . . . .
H23_1 H 0.553876 0.494671 0.301679 0.036 Uiso 1 1 calc R U . . .
C24_1 C 0.62342(11) 0.54906(11) 0.31808(11) 0.0286(4) Uani 1 1 d . . . . .
C25_1 C 0.66682(12) 0.65808(12) 0.31791(13) 0.0338(4) Uani 1 1 d . . . . .
H25A_1 H 0.656349 0.661191 0.367814 0.051 Uiso 1 1 calc R U . . .
H25B_1 H 0.663234 0.707858 0.281994 0.051 Uiso 1 1 calc R U . . .
H25C_1 H 0.716700 0.629615 0.307859 0.051 Uiso 1 1 calc R U . . .
C26_1 C 0.43937(11) 0.62488(11) 0.26403(12) 0.0272(4) Uani 1 1 d . . . . .
C27_1 C 0.37504(12) 0.62108(12) 0.31793(13) 0.0330(4) Uani 1 1 d . . . . .
C28_1 C 0.30706(12) 0.63761(13) 0.29629(14) 0.0379(5) Uani 1 1 d . . . . .
H28_1 H 0.263298 0.634750 0.333012 0.045 Uiso 1 1 calc R U . . .
C29_1 C 0.30180(12) 0.65787(13) 0.22332(14) 0.0365(5) Uani 1 1 d . . . . .
C30_1 C 0.36601(12) 0.66244(13) 0.17070(13) 0.0347(5) Uani 1 1 d . . . . .
H30_1 H 0.363236 0.676640 0.120216 0.042 Uiso 1 1 calc R U . . .
C31_1 C 0.43490(12) 0.64679(11) 0.18952(12) 0.0304(4) Uani 1 1 d . . . . .
C32_1 C 0.37768(15) 0.60306(16) 0.39724(14) 0.0468(6) Uani 1 1 d . . . . .
H32A_1 H 0.411662 0.556036 0.413199 0.070 Uiso 1 1 calc R U . . .
H32B_1 H 0.328271 0.599170 0.427356 0.070 Uiso 1 1 calc R U . . .
H32C_1 H 0.394828 0.642166 0.403143 0.070 Uiso 1 1 calc R U . . .
C33_1 C 0.22865(14) 0.67565(17) 0.20006(19) 0.0537(7) Uani 1 1 d . . . . .
H33A_1 H 0.188483 0.679016 0.242157 0.081 Uiso 1 1 calc R U . . .
H33B_1 H 0.225499 0.636630 0.182868 0.081 Uiso 1 1 calc R U . . .
H33C_1 H 0.224501 0.722853 0.160043 0.081 Uiso 1 1 calc R U . . .
C34_1 C 0.50260(13) 0.65646(14) 0.13017(13) 0.0392(5) Uani 1 1 d . . . . .
H34A_1 H 0.488342 0.678378 0.081781 0.059 Uiso 1 1 calc R U . . .
H34B_1 H 0.535150 0.608324 0.133366 0.059 Uiso 1 1 calc R U . . .
H34C_1 H 0.528554 0.688982 0.136602 0.059 Uiso 1 1 calc R U . . .
C35_1 C 0.69010(12) 0.49436(11) 0.33630(12) 0.0310(4) Uani 1 1 d . . . . .
C36_1 C 0.72932(16) 0.45308(13) 0.29033(14) 0.0471(6) Uani 1 1 d . . . . .
H36_1 H 0.712703 0.460378 0.246939 0.056 Uiso 1 1 calc R U . . .
C37_1 C 0.79270(16) 0.40108(14) 0.30683(17) 0.0559(7) Uani 1 1 d . . . . .
H37_1 H 0.819499 0.373920 0.274249 0.067 Uiso 1 1 calc R U . . .
C38_1 C 0.81669(14) 0.38889(14) 0.37023(17) 0.0477(6) Uani 1 1 d . . . . .
H38_1 H 0.859471 0.352726 0.381766 0.057 Uiso 1 1 calc R U . . .
C39_1 C 0.77883(15) 0.42894(15) 0.41679(17) 0.0527(7) Uani 1 1 d . . . . .
H39_1 H 0.795264 0.420466 0.460609 0.063 Uiso 1 1 calc R U . . .
C40_1 C 0.71637(14) 0.48193(14) 0.39960(14) 0.0441(6) Uani 1 1 d . . . . .
H40_1 H 0.691057 0.510236 0.431468 0.053 Uiso 1 1 calc R U . . .
N1_2 N 0.42370(10) 0.64651(10) 0.90006(10) 0.0322(4) Uani 1 1 d . . . . .
N2_2 N 0.47361(10) 0.73956(10) 0.80013(10) 0.0306(4) Uani 1 1 d . . . . .
N3_2 N 0.49467(10) 0.76290(9) 0.73001(10) 0.0300(4) Uani 1 1 d . . . . .
N4_2 N 0.54702(10) 0.85383(10) 0.62946(9) 0.0300(4) Uani 1 1 d . . . . .
C1_2 C 0.45150(12) 0.67303(11) 0.82540(11) 0.0287(4) Uani 1 1 d . . . . .
C2_2 C 0.45257(11) 0.62174(11) 0.79258(11) 0.0290(4) Uani 1 1 d . . . . .
C3_2 C 0.42473(13) 0.56359(12) 0.84974(13) 0.0356(5) Uani 1 1 d . . . . .
H3_2 H 0.419108 0.520053 0.844360 0.043 Uiso 1 1 calc R U . . .
C4_2 C 0.40653(13) 0.57898(12) 0.91555(12) 0.0341(4) Uani 1 1 d . . . . .
C5_2 C 0.41880(15) 0.68316(14) 0.95290(13) 0.0433(6) Uani 1 1 d . . . . .
H5A_2 H 0.371910 0.718385 0.955438 0.065 Uiso 1 1 calc R U . . .
H5B_2 H 0.459746 0.709415 0.937071 0.065 Uiso 1 1 calc R U . . .
H5C_2 H 0.421456 0.646297 1.001682 0.065 Uiso 1 1 calc R U . . .
C6_2 C 0.47791(11) 0.62577(11) 0.71414(11) 0.0282(4) Uani 1 1 d . . . . .
C7_2 C 0.43109(12) 0.66499(12) 0.66361(12) 0.0331(4) Uani 1 1 d . . . . .
C8_2 C 0.45313(14) 0.66207(13) 0.59220(13) 0.0403(5) Uani 1 1 d . . . . .
H8_2 H 0.420795 0.688156 0.558364 0.048 Uiso 1 1 calc R U . . .
C9_2 C 0.52078(15) 0.62230(14) 0.56879(13) 0.0437(6) Uani 1 1 d . . . . .
C10_2 C 0.56797(13) 0.58593(13) 0.61875(13) 0.0392(5) Uani 1 1 d . . . . .
H10_2 H 0.615252 0.559662 0.602919 0.047 Uiso 1 1 calc R U . . .
C11_2 C 0.54807(12) 0.58678(11) 0.69141(12) 0.0311(4) Uani 1 1 d . . . . .
C12_2 C 0.35785(14) 0.71111(15) 0.68550(15) 0.0463(6) Uani 1 1 d . . . . .
H12A_2 H 0.333028 0.734722 0.643215 0.069 Uiso 1 1 calc R U . . .
H12B_2 H 0.365649 0.749075 0.701356 0.069 Uiso 1 1 calc R U . . .
H12C_2 H 0.327173 0.679582 0.726171 0.069 Uiso 1 1 calc R U . . .
C13_2 C 0.5421(2) 0.6172(2) 0.49207(16) 0.0726(10) Uani 1 1 d . . . . .
H13A_2 H 0.517123 0.581836 0.489302 0.109 Uiso 1 1 calc R U . . .
H13B_2 H 0.595628 0.600631 0.480082 0.109 Uiso 1 1 calc R U . . .
H13C_2 H 0.527568 0.665769 0.456796 0.109 Uiso 1 1 calc R U . . .
C14_2 C 0.60110(13) 0.54667(14) 0.74346(15) 0.0418(5) Uani 1 1 d . . . . .
H14A_2 H 0.581062 0.505760 0.783005 0.063 Uiso 1 1 calc R U . . .
H14B_2 H 0.608196 0.580825 0.764800 0.063 Uiso 1 1 calc R U . . .
H14C_2 H 0.648538 0.527340 0.716430 0.063 Uiso 1 1 calc R U . . .
C15_2 C 0.37472(14) 0.53398(13) 0.98869(12) 0.0368(5) Uani 1 1 d . . . . .
C16_2 C 0.40636(17) 0.45959(14) 1.01426(15) 0.0503(6) Uani 1 1 d . . . . .
H16_2 H 0.450204 0.440210 0.985734 0.060 Uiso 1 1 calc R U . . .
C17_2 C 0.3751(2) 0.41344(18) 1.08040(16) 0.0644(8) Uani 1 1 d . . . . .
H17_2 H 0.397138 0.362696 1.097000 0.077 Uiso 1 1 calc R U . . .
C18_2 C 0.31177(19) 0.44133(19) 1.12217(15) 0.0612(8) Uani 1 1 d . . . . .
H18_2 H 0.289869 0.409633 1.167468 0.073 Uiso 1 1 calc R U . . .
C19_2 C 0.28000(17) 0.5152(2) 1.09846(16) 0.0613(8) Uani 1 1 d . . . . .
H19_2 H 0.236609 0.534250 1.127740 0.074 Uiso 1 1 calc R U . . .
C20_2 C 0.31137(15) 0.56177(17) 1.03178(15) 0.0506(6) Uani 1 1 d . . . . .
H20_2 H 0.289471 0.612607 1.015691 0.061 Uiso 1 1 calc R U . . .
C21_2 C 0.52005(11) 0.82762(11) 0.70424(11) 0.0292(4) Uani 1 1 d . . . . .
C22_2 C 0.52793(12) 0.87456(11) 0.73811(11) 0.0290(4) Uani 1 1 d . . . . .
C23_2 C 0.56149(13) 0.92935(12) 0.68134(12) 0.0336(4) Uani 1 1 d . . . . .
H23_2 H 0.574334 0.969236 0.687381 0.040 Uiso 1 1 calc R U . . .
C24_2 C 0.57328(12) 0.91652(12) 0.61436(11) 0.0311(4) Uani 1 1 d . . . . .
C25_2 C 0.54824(14) 0.81647(14) 0.57846(13) 0.0400(5) Uani 1 1 d . . . . .
H25A_2 H 0.506277 0.840660 0.553409 0.060 Uiso 1 1 calc R U . . .
H25B_2 H 0.544965 0.764763 0.605868 0.060 Uiso 1 1 calc R U . . .
H25C_2 H 0.594292 0.818876 0.541813 0.060 Uiso 1 1 calc R U . . .
C26_2 C 0.50411(11) 0.86876(11) 0.81702(11) 0.0277(4) Uani 1 1 d . . . . .
C27_2 C 0.43263(12) 0.90217(11) 0.84321(12) 0.0309(4) Uani 1 1 d . . . . .
C28_2 C 0.41177(13) 0.89871(13) 0.91676(12) 0.0361(5) Uani 1 1 d . . . . .
H28_2 H 0.363130 0.921152 0.934298 0.043 Uiso 1 1 calc R U . . .
C29_2 C 0.46050(14) 0.86309(13) 0.96559(12) 0.0374(5) Uani 1 1 d . . . . .
C30_2 C 0.53053(13) 0.82869(13) 0.93904(12) 0.0355(5) Uani 1 1 d . . . . .
H30_2 H 0.563829 0.802795 0.971939 0.043 Uiso 1 1 calc R U . . .
C31_2 C 0.55324(12) 0.83111(12) 0.86571(12) 0.0320(4) Uani 1 1 d . . . . .
C32_2 C 0.37828(13) 0.94145(13) 0.79233(13) 0.0382(5) Uani 1 1 d . . . . .
H32A_2 H 0.329382 0.954431 0.821201 0.057 Uiso 1 1 calc R U . . .
H32B_2 H 0.376066 0.909018 0.766429 0.057 Uiso 1 1 calc R U . . .
H32C_2 H 0.394058 0.986424 0.756294 0.057 Uiso 1 1 calc R U . . .
C33_2 C 0.43746(18) 0.86219(18) 1.04454(14) 0.0563(7) Uani 1 1 d . . . . .
H33A_2 H 0.480923 0.844658 1.067501 0.085 Uiso 1 1 calc R U . . .
H33B_2 H 0.402295 0.829160 1.071500 0.085 Uiso 1 1 calc R U . . .
H33C_2 H 0.414165 0.912155 1.045994 0.085 Uiso 1 1 calc R U . . .
C34_2 C 0.62975(13) 0.79402(14) 0.83899(14) 0.0422(5) Uani 1 1 d . . . . .
H34A_2 H 0.659092 0.831508 0.807171 0.063 Uiso 1 1 calc R U . . .
H34B_2 H 0.627226 0.763668 0.811001 0.063 Uiso 1 1 calc R U . . .
H34C_2 H 0.652844 0.762667 0.881381 0.063 Uiso 1 1 calc R U . . .
C35_2 C 0.60797(13) 0.95992(13) 0.54217(12) 0.0353(5) Uani 1 1 d . . . . .
C36_2 C 0.66035(15) 0.99756(14) 0.53850(14) 0.0460(6) Uani 1 1 d . . . . .
H36_2 H 0.674378 0.992064 0.582714 0.055 Uiso 1 1 calc R U . . .
C37_2 C 0.69279(19) 1.04283(18) 0.47247(15) 0.0603(8) Uani 1 1 d . . . . .
H37_2 H 0.728300 1.068352 0.471542 0.072 Uiso 1 1 calc R U . . .
C38_2 C 0.6731(2) 1.05083(19) 0.40740(16) 0.0664(9) Uani 1 1 d . . . . .
H38_2 H 0.695231 1.081821 0.361706 0.080 Uiso 1 1 calc R U . . .
C39_2 C 0.62172(19) 1.01378(18) 0.40937(15) 0.0602(8) Uani 1 1 d . . . . .
H39_2 H 0.608416 1.019051 0.364867 0.072 Uiso 1 1 calc R U . . .
C40_2 C 0.58906(16) 0.96870(15) 0.47592(13) 0.0478(6) Uani 1 1 d . . . . .
H40_2 H 0.553432 0.943468 0.476574 0.057 Uiso 1 1 calc R U . . .
N1_3 N 0.11125(9) 0.79028(10) 0.62664(9) 0.0271(3) Uani 1 1 d . . . . .
N2_3 N 0.02930(9) 0.75270(10) 0.73818(9) 0.0293(4) Uani 1 1 d . . . . .
N3_3 N -0.03436(9) 0.73620(10) 0.76875(9) 0.0285(3) Uani 1 1 d . . . . .
N4_3 N -0.11640(9) 0.69926(10) 0.88009(9) 0.0268(3) Uani 1 1 d . . . . .
C1_3 C 0.04411(11) 0.77079(11) 0.66273(11) 0.0266(4) Uani 1 1 d . . . . .
C2_3 C 0.00475(11) 0.77682(11) 0.61066(11) 0.0282(4) Uani 1 1 d . . . . .
C3_3 C 0.05097(12) 0.80154(12) 0.54139(11) 0.0307(4) Uani 1 1 d . . . . .
H3_3 H 0.039195 0.811611 0.494842 0.037 Uiso 1 1 calc R U . . .
C4_3 C 0.11620(12) 0.80869(12) 0.55235(11) 0.0289(4) Uani 1 1 d . . . . .
C5_3 C 0.16585(12) 0.79364(14) 0.66318(12) 0.0344(5) Uani 1 1 d . . . . .
H5A_3 H 0.200676 0.746405 0.673662 0.052 Uiso 1 1 calc R U . . .
H5B_3 H 0.140911 0.803643 0.709489 0.052 Uiso 1 1 calc R U . . .
H5C_3 H 0.192602 0.833122 0.630915 0.052 Uiso 1 1 calc R U . . .
C6_3 C -0.06990(12) 0.76143(12) 0.62397(11) 0.0296(4) Uani 1 1 d . . . . .
C7_3 C -0.08001(12) 0.68864(12) 0.64621(12) 0.0328(4) Uani 1 1 d . . . . .
C8_3 C -0.15073(13) 0.67624(14) 0.65727(13) 0.0387(5) Uani 1 1 d . . . . .
H8_3 H -0.157508 0.626949 0.671825 0.046 Uiso 1 1 calc R U . . .
C9_3 C -0.21152(13) 0.73307(16) 0.64786(14) 0.0423(5) Uani 1 1 d . . . . .
C10_3 C -0.20048(13) 0.80470(15) 0.62671(15) 0.0424(5) Uani 1 1 d . . . . .
H10_3 H -0.241556 0.844430 0.620075 0.051 Uiso 1 1 calc R U . . .
C11_3 C -0.13085(13) 0.81983(13) 0.61498(13) 0.0358(5) Uani 1 1 d . . . . .
C12_3 C -0.01621(14) 0.62494(14) 0.65887(15) 0.0434(5) Uani 1 1 d . . . . .
H12A_3 H -0.034459 0.578582 0.680259 0.065 Uiso 1 1 calc R U . . .
H12B_3 H 0.009852 0.628758 0.692829 0.065 Uiso 1 1 calc R U . . .
H12C_3 H 0.017633 0.625884 0.611777 0.065 Uiso 1 1 calc R U . . .
C13_3 C -0.28709(15) 0.7188(2) 0.65822(19) 0.0588(8) Uani 1 1 d . . . . .
H13A_3 H -0.295196 0.720528 0.611060 0.088 Uiso 1 1 calc R U . . .
H13B_3 H -0.324218 0.756506 0.675859 0.088 Uiso 1 1 calc R U . . .
H13C_3 H -0.291177 0.669975 0.694496 0.088 Uiso 1 1 calc R U . . .
C14_3 C -0.12173(16) 0.89816(14) 0.59392(18) 0.0512(7) Uani 1 1 d . . . . .
H14A_3 H -0.167154 0.931933 0.580227 0.077 Uiso 1 1 calc R U . . .
H14B_3 H -0.080628 0.907832 0.551953 0.077 Uiso 1 1 calc R U . . .
H14C_3 H -0.111479 0.905741 0.635870 0.077 Uiso 1 1 calc R U . . .
C15_3 C 0.18151(12) 0.83130(12) 0.49773(12) 0.0306(4) Uani 1 1 d . . . . .
C16_3 C 0.17409(13) 0.90005(13) 0.44425(12) 0.0360(5) Uani 1 1 d . . . . .
H16_3 H 0.127239 0.932104 0.443639 0.043 Uiso 1 1 calc R U . . .
C17_3 C 0.23478(14) 0.92225(14) 0.39161(13) 0.0413(5) Uani 1 1 d . . . . .
H17_3 H 0.229475 0.969870 0.355715 0.050 Uiso 1 1 calc R U . . .
C18_3 C 0.30301(15) 0.87554(15) 0.39097(13) 0.0422(5) Uani 1 1 d . . . . .
H18_3 H 0.344428 0.890739 0.354579 0.051 Uiso 1 1 calc R U . . .
C19_3 C 0.31039(14) 0.80648(15) 0.44383(14) 0.0460(6) Uani 1 1 d . . . . .
H19_3 H 0.356989 0.773959 0.443520 0.055 Uiso 1 1 calc R U . . .
C20_3 C 0.25028(13) 0.78469(14) 0.49698(13) 0.0422(5) Uani 1 1 d . . . . .
H20_3 H 0.255938 0.737406 0.533394 0.051 Uiso 1 1 calc R U . . .
C21_3 C -0.04915(11) 0.71891(11) 0.84379(11) 0.0259(4) Uani 1 1 d . . . . .
C22_3 C -0.01125(11) 0.71598(11) 0.89554(11) 0.0270(4) Uani 1 1 d . . . . .
C23_3 C -0.05774(12) 0.69384(12) 0.96430(11) 0.0296(4) Uani 1 1 d . . . . .
H23_3 H -0.046917 0.686791 1.010507 0.035 Uiso 1 1 calc R U . . .
C24_3 C -0.12208(11) 0.68391(11) 0.95393(11) 0.0278(4) Uani 1 1 d . . . . .
C25_3 C -0.17455(12) 0.70628(14) 0.84203(13) 0.0369(5) Uani 1 1 d . . . . .
H25A_3 H -0.208822 0.673886 0.874804 0.055 Uiso 1 1 calc R U . . .
H25B_3 H -0.152424 0.692155 0.797439 0.055 Uiso 1 1 calc R U . . .
H25C_3 H -0.201306 0.757507 0.828384 0.055 Uiso 1 1 calc R U . . .
C26_3 C 0.06194(11) 0.73538(12) 0.88097(11) 0.0280(4) Uani 1 1 d . . . . .
C27_3 C 0.12607(12) 0.68054(13) 0.88588(12) 0.0326(4) Uani 1 1 d . . . . .
C28_3 C 0.19366(12) 0.70112(14) 0.87287(13) 0.0383(5) Uani 1 1 d . . . . .
H28_3 H 0.237251 0.664173 0.875904 0.046 Uiso 1 1 calc R U . . .
C29_3 C 0.19888(13) 0.77396(15) 0.85565(14) 0.0403(5) Uani 1 1 d . . . . .
C30_3 C 0.13489(13) 0.82705(14) 0.85046(14) 0.0382(5) Uani 1 1 d . . . . .
H30_3 H 0.137789 0.877192 0.838390 0.046 Uiso 1 1 calc R U . . .
C31_3 C 0.06644(12) 0.80933(12) 0.86237(12) 0.0304(4) Uani 1 1 d . . . . .
C32_3 C 0.12330(15) 0.60094(14) 0.90325(16) 0.0457(6) Uani 1 1 d . . . . .
H32A_3 H 0.170940 0.569983 0.913671 0.069 Uiso 1 1 calc R U . . .
H32B_3 H 0.112706 0.594377 0.860927 0.069 Uiso 1 1 calc R U . . .
H32C_3 H 0.084467 0.586620 0.946483 0.069 Uiso 1 1 calc R U . . .
C33_3 C 0.27171(15) 0.7952(2) 0.8426(2) 0.0609(8) Uani 1 1 d . . . . .
H33A_3 H 0.272051 0.813501 0.881799 0.091 Uiso 1 1 calc R U . . .
H33B_3 H 0.279290 0.833880 0.794768 0.091 Uiso 1 1 calc R U . . .
H33C_3 H 0.311370 0.751943 0.842589 0.091 Uiso 1 1 calc R U . . .
C34_3 C -0.00081(14) 0.86972(13) 0.85204(16) 0.0430(5) Uani 1 1 d . . . . .
H34A_3 H 0.013203 0.917602 0.837790 0.065 Uiso 1 1 calc R U . . .
H34B_3 H -0.037127 0.862253 0.898353 0.065 Uiso 1 1 calc R U . . .
H34C_3 H -0.022284 0.868634 0.813262 0.065 Uiso 1 1 calc R U . . .
C35_3 C -0.18674(12) 0.66277(13) 1.01027(12) 0.0327(4) Uani 1 1 d . . . . .
C36_3 C -0.21521(14) 0.69871(16) 1.06307(13) 0.0453(6) Uani 1 1 d . . . . .
H36_3 H -0.193446 0.737165 1.060666 0.054 Uiso 1 1 calc R U . . .
C37_3 C -0.27416(16) 0.6794(2) 1.11846(15) 0.0597(8) Uani 1 1 d . . . . .
H37_3 H -0.293500 0.705067 1.153482 0.072 Uiso 1 1 calc R U . . .
C38_3 C -0.30546(16) 0.6223(2) 1.12317(16) 0.0642(9) Uani 1 1 d . . . . .
H38_3 H -0.345387 0.607875 1.162185 0.077 Uiso 1 1 calc R U . . .
C39_3 C -0.27833(16) 0.58678(19) 1.07098(18) 0.0624(8) Uani 1 1 d . . . . .
H39_3 H -0.300321 0.548390 1.073629 0.075 Uiso 1 1 calc R U . . .
C40_3 C -0.21915(14) 0.60660(16) 1.01460(16) 0.0494(6) Uani 1 1 d . . . . .
H40_3 H -0.200767 0.581734 0.978915 0.059 Uiso 1 1 calc R U . . .
N1_4 N -0.07782(11) 0.38791(10) 0.64956(10) 0.0331(4) Uani 1 1 d . . . . .
N2_4 N -0.02507(10) 0.28873(10) 0.74181(10) 0.0319(4) Uani 1 1 d . . . . .
N3_4 N -0.00226(10) 0.21837(10) 0.76510(10) 0.0315(4) Uani 1 1 d . . . . .
N4_4 N 0.05157(11) 0.11903(10) 0.85727(10) 0.0328(4) Uani 1 1 d . . . . .
C1_4 C -0.04767(12) 0.31336(11) 0.67552(11) 0.0302(4) Uani 1 1 d . . . . .
C2_4 C -0.04372(12) 0.28100(12) 0.62303(12) 0.0312(4) Uani 1 1 d . . . . .
C3_4 C -0.07290(14) 0.33861(13) 0.56468(13) 0.0375(5) Uani 1 1 d . . . . .
H3_4 H -0.077506 0.333642 0.520544 0.045 Uiso 1 1 calc R U . . .
C4_4 C -0.09378(13) 0.40354(13) 0.58191(13) 0.0356(5) Uani 1 1 d . . . . .
C5_4 C -0.08448(15) 0.44084(13) 0.68687(14) 0.0438(5) Uani 1 1 d . . . . .
H5A_4 H -0.079528 0.489220 0.650076 0.066 Uiso 1 1 calc R U . . .
H5B_4 H -0.045570 0.424109 0.715825 0.066 Uiso 1 1 calc R U . . .
H5C_4 H -0.132798 0.444681 0.719717 0.066 Uiso 1 1 calc R U . . .
C6_4 C -0.01345(12) 0.20318(12) 0.62633(12) 0.0304(4) Uani 1 1 d . . . . .
C7_4 C -0.05731(13) 0.14965(13) 0.66188(13) 0.0350(5) Uani 1 1 d . . . . .
C8_4 C -0.02790(15) 0.07794(14) 0.66122(14) 0.0422(5) Uani 1 1 d . . . . .
H8_4 H -0.058159 0.041921 0.684894 0.051 Uiso 1 1 calc R U . . .
C9_4 C 0.04395(16) 0.05695(14) 0.62731(14) 0.0460(6) Uani 1 1 d . . . . .
C10_4 C 0.08685(14) 0.11040(14) 0.59343(14) 0.0428(5) Uani 1 1 d . . . . .
H10_4 H 0.136497 0.096937 0.570429 0.051 Uiso 1 1 calc R U . . .
C11_4 C 0.05971(13) 0.18333(13) 0.59188(12) 0.0350(5) Uani 1 1 d . . . . .
C12_4 C -0.13469(15) 0.16935(16) 0.70061(18) 0.0531(7) Uani 1 1 d . . . . .
H12A_4 H -0.162231 0.210146 0.666085 0.080 Uiso 1 1 calc R U . . .
H12B_4 H -0.134206 0.184353 0.742074 0.080 Uiso 1 1 calc R U . . .
H12C_4 H -0.158374 0.126466 0.719076 0.080 Uiso 1 1 calc R U . . .
C13_4 C 0.0740(2) -0.02170(16) 0.6280(2) 0.0710(10) Uani 1 1 d . . . . .
H13A_4 H 0.124787 -0.025991 0.600182 0.106 Uiso 1 1 calc R U . . .
H13B_4 H 0.043480 -0.035797 0.605196 0.106 Uiso 1 1 calc R U . . .
H13C_4 H 0.073089 -0.054399 0.679018 0.106 Uiso 1 1 calc R U . . .
C14_4 C 0.10793(14) 0.23972(15) 0.55391(14) 0.0455(6) Uani 1 1 d . . . . .
H14A_4 H 0.157656 0.215751 0.535663 0.068 Uiso 1 1 calc R U . . .
H14B_4 H 0.110266 0.262639 0.588877 0.068 Uiso 1 1 calc R U . . .
H14C_4 H 0.087389 0.277629 0.512372 0.068 Uiso 1 1 calc R U . . .
C15_4 C -0.12593(14) 0.47755(13) 0.53734(13) 0.0390(5) Uani 1 1 d . . . . .
C16_4 C -0.09040(17) 0.50670(15) 0.46480(15) 0.0517(6) Uani 1 1 d . . . . .
H16_4 H -0.044769 0.479961 0.446090 0.062 Uiso 1 1 calc R U . . .
C17_4 C -0.1211(2) 0.57459(17) 0.41951(18) 0.0634(8) Uani 1 1 d . . . . .
H17_4 H -0.096567 0.593873 0.370023 0.076 Uiso 1 1 calc R U . . .
C18_4 C -0.18745(18) 0.61413(16) 0.44656(19) 0.0612(8) Uani 1 1 d . . . . .
H18_4 H -0.208691 0.660335 0.415599 0.073 Uiso 1 1 calc R U . . .
C19_4 C -0.22224(17) 0.58630(15) 0.51809(19) 0.0588(7) Uani 1 1 d . . . . .
H19_4 H -0.267348 0.613726 0.536836 0.071 Uiso 1 1 calc R U . . .
C20_4 C -0.19214(16) 0.51825(14) 0.56355(16) 0.0504(6) Uani 1 1 d . . . . .
H20_4 H -0.217051 0.499414 0.612957 0.061 Uiso 1 1 calc R U . . .
C21_4 C 0.02446(12) 0.19438(11) 0.82881(11) 0.0300(4) Uani 1 1 d . . . . .
C22_4 C 0.03506(12) 0.22951(11) 0.87319(11) 0.0292(4) Uani 1 1 d . . . . .
C23_4 C 0.06956(13) 0.17370(12) 0.92834(12) 0.0343(5) Uani 1 1 d . . . . .
H23_4 H 0.083682 0.180951 0.966878 0.041 Uiso 1 1 calc R U . . .
C24_4 C 0.07988(13) 0.10610(12) 0.91789(12) 0.0330(4) Uani 1 1 d . . . . .
C25_4 C 0.05181(16) 0.06643(14) 0.82240(16) 0.0469(6) Uani 1 1 d . . . . .
H25A_4 H 0.095291 0.026811 0.829662 0.070 Uiso 1 1 calc R U . . .
H25B_4 H 0.053227 0.091563 0.769473 0.070 Uiso 1 1 calc R U . . .
H25C_4 H 0.007084 0.045476 0.844566 0.070 Uiso 1 1 calc R U . . .
C26_4 C 0.01512(12) 0.30923(11) 0.86500(11) 0.0297(4) Uani 1 1 d . . . . .
C27_4 C 0.06648(13) 0.35451(13) 0.82509(12) 0.0346(5) Uani 1 1 d . . . . .
C28_4 C 0.04951(15) 0.42733(14) 0.82445(14) 0.0431(5) Uani 1 1 d . . . . .
H28_4 H 0.084774 0.457958 0.797710 0.052 Uiso 1 1 calc R U . . .
C29_4 C -0.01713(16) 0.45643(13) 0.86155(15) 0.0454(6) Uani 1 1 d . . . . .
C30_4 C -0.06859(14) 0.41177(13) 0.89764(13) 0.0401(5) Uani 1 1 d . . . . .
H30_4 H -0.115525 0.431632 0.921410 0.048 Uiso 1 1 calc R U . . .
C31_4 C -0.05376(12) 0.33863(12) 0.90022(12) 0.0319(4) Uani 1 1 d . . . . .
C32_4 C 0.13778(14) 0.32514(16) 0.78161(15) 0.0476(6) Uani 1 1 d . . . . .
H32A_4 H 0.166576 0.364243 0.755662 0.071 Uiso 1 1 calc R U . . .
H32B_4 H 0.127440 0.308258 0.745636 0.071 Uiso 1 1 calc R U . . .
H32C_4 H 0.165890 0.283747 0.815130 0.071 Uiso 1 1 calc R U . . .
C33_4 C -0.0340(2) 0.53427(16) 0.8639(2) 0.0689(9) Uani 1 1 d . . . . .
H33A_4 H -0.079836 0.560960 0.846010 0.103 Uiso 1 1 calc R U . . .
H33B_4 H 0.006512 0.559324 0.832416 0.103 Uiso 1 1 calc R U . . .
H33C_4 H -0.039552 0.533060 0.914725 0.103 Uiso 1 1 calc R U . . .
C34_4 C -0.11094(13) 0.29174(15) 0.94039(14) 0.0416(5) Uani 1 1 d . . . . .
H34A_4 H -0.156667 0.321891 0.958568 0.062 Uiso 1 1 calc R U . . .
H34B_4 H -0.093176 0.251417 0.982135 0.062 Uiso 1 1 calc R U . . .
H34C_4 H -0.120364 0.271244 0.906719 0.062 Uiso 1 1 calc R U . . .
C35_4 C 0.11583(14) 0.03424(13) 0.96211(13) 0.0380(5) Uani 1 1 d . . . . .
C36_4 C 0.17267(15) 0.03280(14) 0.99414(14) 0.0453(6) Uani 1 1 d . . . . .
H36_4 H 0.187577 0.077579 0.985066 0.054 Uiso 1 1 calc R U . . .
C37_4 C 0.20799(19) -0.03284(17) 1.03909(17) 0.0616(8) Uani 1 1 d . . . . .
H37_4 H 0.246568 -0.032578 1.060185 0.074 Uiso 1 1 calc R U . . .
C38_4 C 0.1867(3) -0.09800(19) 1.0528(2) 0.0831(12) Uani 1 1 d . . . . .
H38_4 H 0.210561 -0.143025 1.083154 0.100 Uiso 1 1 calc R U . . .
C39_4 C 0.1303(3) -0.09722(17) 1.0218(2) 0.0878(13) Uani 1 1 d . . . . .
H39_4 H 0.115387 -0.142159 1.031531 0.105 Uiso 1 1 calc R U . . .
C40_4 C 0.09489(19) -0.03221(15) 0.97674(18) 0.0597(8) Uani 1 1 d . . . . .
H40_4 H 0.056385 -0.033060 0.955891 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1_1 C4_1 1.365(2) . ?
N1_1 C1_1 1.390(2) . ?
N1_1 C5_1 1.453(3) . ?
N2_1 N3_1 1.284(2) . ?
N2_1 C1_1 1.372(2) . ?
N3_1 C21_1 1.373(2) . ?
N4_1 C24_1 1.370(2) . ?
N4_1 C21_1 1.387(2) . ?
N4_1 C25_1 1.457(3) . ?
C1_1 C2_1 1.393(3) . ?
C2_1 C3_1 1.411(3) . ?
C2_1 C6_1 1.485(3) . ?
C3_1 C4_1 1.386(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C15_1 1.473(3) . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 C7_1 1.403(3) . ?
C6_1 C11_1 1.408(3) . ?
C7_1 C8_1 1.394(3) . ?
C7_1 C12_1 1.503(3) . ?
C8_1 C9_1 1.392(3) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.385(3) . ?
C9_1 C13_1 1.510(3) . ?
C10_1 C11_1 1.389(3) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C14_1 1.498(3) . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 C20_1 1.388(3) . ?
C15_1 C16_1 1.391(3) . ?
C16_1 C17_1 1.386(3) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.380(4) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.379(4) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.395(3) . ?
C19_1 H19_1 0.9500 . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.396(3) . ?
C22_1 C23_1 1.414(3) . ?
C22_1 C26_1 1.488(3) . ?
C23_1 C24_1 1.390(3) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C35_1 1.468(3) . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 C27_1 1.396(3) . ?
C26_1 C31_1 1.402(3) . ?
C27_1 C28_1 1.404(3) . ?
C27_1 C32_1 1.496(3) . ?
C28_1 C29_1 1.380(4) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.382(3) . ?
C29_1 C33_1 1.510(3) . ?
C30_1 C31_1 1.397(3) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C34_1 1.500(3) . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C33_1 H33A_1 0.9800 . ?
C33_1 H33B_1 0.9800 . ?
C33_1 H33C_1 0.9800 . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 C36_1 1.386(3) . ?
C35_1 C40_1 1.398(3) . ?
C36_1 C37_1 1.392(4) . ?
C36_1 H36_1 0.9500 . ?
C37_1 C38_1 1.377(4) . ?
C37_1 H37_1 0.9500 . ?
C38_1 C39_1 1.373(4) . ?
C38_1 H38_1 0.9500 . ?
C39_1 C40_1 1.390(3) . ?
C39_1 H39_1 0.9500 . ?
C40_1 H40_1 0.9500 . ?
N1_2 C4_2 1.376(3) . ?
N1_2 C1_2 1.381(3) . ?
N1_2 C5_2 1.459(3) . ?
N2_2 N3_2 1.280(2) . ?
N2_2 C1_2 1.373(3) . ?
N3_2 C21_2 1.371(3) . ?
N4_2 C24_2 1.374(3) . ?
N4_2 C21_2 1.380(3) . ?
N4_2 C25_2 1.458(2) . ?
C1_2 C2_2 1.396(3) . ?
C2_2 C3_2 1.396(3) . ?
C2_2 C6_2 1.481(3) . ?
C3_2 C4_2 1.386(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C15_2 1.462(3) . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 C7_2 1.400(3) . ?
C6_2 C11_2 1.406(3) . ?
C7_2 C8_2 1.386(3) . ?
C7_2 C12_2 1.505(3) . ?
C8_2 C9_2 1.382(3) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.391(4) . ?
C9_2 C13_2 1.503(3) . ?
C10_2 C11_2 1.396(3) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C14_2 1.506(3) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C15_2 C20_2 1.390(4) . ?
C15_2 C16_2 1.391(3) . ?
C16_2 C17_2 1.381(4) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.377(5) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.380(5) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.392(4) . ?
C19_2 H19_2 0.9500 . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.399(3) . ?
C22_2 C23_2 1.397(3) . ?
C22_2 C26_2 1.480(3) . ?
C23_2 C24_2 1.397(3) . ?
C23_2 H23_2 0.9500 . ?
C24_2 C35_2 1.457(3) . ?
C25_2 H25A_2 0.9800 . ?
C25_2 H25B_2 0.9800 . ?
C25_2 H25C_2 0.9800 . ?
C26_2 C27_2 1.401(3) . ?
C26_2 C31_2 1.403(3) . ?
C27_2 C28_2 1.388(3) . ?
C27_2 C32_2 1.508(3) . ?
C28_2 C29_2 1.396(3) . ?
C28_2 H28_2 0.9500 . ?
C29_2 C30_2 1.390(3) . ?
C29_2 C33_2 1.506(3) . ?
C30_2 C31_2 1.390(3) . ?
C30_2 H30_2 0.9500 . ?
C31_2 C34_2 1.502(3) . ?
C32_2 H32A_2 0.9800 . ?
C32_2 H32B_2 0.9800 . ?
C32_2 H32C_2 0.9800 . ?
C33_2 H33A_2 0.9800 . ?
C33_2 H33B_2 0.9800 . ?
C33_2 H33C_2 0.9800 . ?
C34_2 H34A_2 0.9800 . ?
C34_2 H34B_2 0.9800 . ?
C34_2 H34C_2 0.9800 . ?
C35_2 C36_2 1.385(3) . ?
C35_2 C40_2 1.400(3) . ?
C36_2 C37_2 1.380(4) . ?
C36_2 H36_2 0.9500 . ?
C37_2 C38_2 1.389(4) . ?
C37_2 H37_2 0.9500 . ?
C38_2 C39_2 1.373(4) . ?
C38_2 H38_2 0.9500 . ?
C39_2 C40_2 1.386(4) . ?
C39_2 H39_2 0.9500 . ?
C40_2 H40_2 0.9500 . ?
N1_3 C4_3 1.367(3) . ?
N1_3 C1_3 1.375(3) . ?
N1_3 C5_3 1.460(3) . ?
N2_3 N3_3 1.280(3) . ?
N2_3 C1_3 1.373(3) . ?
N3_3 C21_3 1.367(3) . ?
N4_3 C24_3 1.365(3) . ?
N4_3 C21_3 1.379(3) . ?
N4_3 C25_3 1.465(2) . ?
C1_3 C2_3 1.397(3) . ?
C2_3 C3_3 1.412(3) . ?
C2_3 C6_3 1.483(3) . ?
C3_3 C4_3 1.384(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C15_3 1.469(3) . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 C7_3 1.402(3) . ?
C6_3 C11_3 1.403(3) . ?
C7_3 C8_3 1.393(3) . ?
C7_3 C12_3 1.501(3) . ?
C8_3 C9_3 1.384(4) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.388(4) . ?
C9_3 C13_3 1.502(3) . ?
C10_3 C11_3 1.392(3) . ?
C10_3 H10_3 0.9500 . ?
C11_3 C14_3 1.504(3) . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C13_3 H13A_3 0.9800 . ?
C13_3 H13B_3 0.9800 . ?
C13_3 H13C_3 0.9800 . ?
C14_3 H14A_3 0.9800 . ?
C14_3 H14B_3 0.9800 . ?
C14_3 H14C_3 0.9800 . ?
C15_3 C16_3 1.385(3) . ?
C15_3 C20_3 1.391(3) . ?
C16_3 C17_3 1.386(3) . ?
C16_3 H16_3 0.9500 . ?
C17_3 C18_3 1.383(4) . ?
C17_3 H17_3 0.9500 . ?
C18_3 C19_3 1.384(4) . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.380(3) . ?
C19_3 H19_3 0.9500 . ?
C20_3 H20_3 0.9500 . ?
C21_3 C22_3 1.393(3) . ?
C22_3 C23_3 1.400(3) . ?
C22_3 C26_3 1.485(3) . ?
C23_3 C24_3 1.385(3) . ?
C23_3 H23_3 0.9500 . ?
C24_3 C35_3 1.466(3) . ?
C25_3 H25A_3 0.9800 . ?
C25_3 H25B_3 0.9800 . ?
C25_3 H25C_3 0.9800 . ?
C26_3 C31_3 1.400(3) . ?
C26_3 C27_3 1.403(3) . ?
C27_3 C28_3 1.398(3) . ?
C27_3 C32_3 1.505(3) . ?
C28_3 C29_3 1.387(4) . ?
C28_3 H28_3 0.9500 . ?
C29_3 C30_3 1.384(3) . ?
C29_3 C33_3 1.500(3) . ?
C30_3 C31_3 1.391(3) . ?
C30_3 H30_3 0.9500 . ?
C31_3 C34_3 1.505(3) . ?
C32_3 H32A_3 0.9800 . ?
C32_3 H32B_3 0.9800 . ?
C32_3 H32C_3 0.9800 . ?
C33_3 H33A_3 0.9800 . ?
C33_3 H33B_3 0.9800 . ?
C33_3 H33C_3 0.9800 . ?
C34_3 H34A_3 0.9800 . ?
C34_3 H34B_3 0.9800 . ?
C34_3 H34C_3 0.9800 . ?
C35_3 C40_3 1.389(3) . ?
C35_3 C36_3 1.395(3) . ?
C36_3 C37_3 1.373(4) . ?
C36_3 H36_3 0.9500 . ?
C37_3 C38_3 1.390(5) . ?
C37_3 H37_3 0.9500 . ?
C38_3 C39_3 1.378(5) . ?
C38_3 H38_3 0.9500 . ?
C39_3 C40_3 1.387(4) . ?
C39_3 H39_3 0.9500 . ?
C40_3 H40_3 0.9500 . ?
N1_4 C4_4 1.367(3) . ?
N1_4 C1_4 1.388(3) . ?
N1_4 C5_4 1.462(3) . ?
N2_4 N3_4 1.288(3) . ?
N2_4 C1_4 1.374(3) . ?
N3_4 C21_4 1.369(3) . ?
N4_4 C24_4 1.369(3) . ?
N4_4 C21_4 1.394(3) . ?
N4_4 C25_4 1.455(3) . ?
C1_4 C2_4 1.394(3) . ?
C2_4 C3_4 1.411(3) . ?
C2_4 C6_4 1.481(3) . ?
C3_4 C4_4 1.385(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C15_4 1.472(3) . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C6_4 C7_4 1.398(3) . ?
C6_4 C11_4 1.404(3) . ?
C7_4 C8_4 1.387(3) . ?
C7_4 C12_4 1.495(3) . ?
C8_4 C9_4 1.385(4) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.383(4) . ?
C9_4 C13_4 1.509(3) . ?
C10_4 C11_4 1.393(3) . ?
C10_4 H10_4 0.9500 . ?
C11_4 C14_4 1.500(3) . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 0.9800 . ?
C13_4 H13A_4 0.9800 . ?
C13_4 H13B_4 0.9800 . ?
C13_4 H13C_4 0.9800 . ?
C14_4 H14A_4 0.9800 . ?
C14_4 H14B_4 0.9800 . ?
C14_4 H14C_4 0.9800 . ?
C15_4 C20_4 1.389(4) . ?
C15_4 C16_4 1.393(4) . ?
C16_4 C17_4 1.391(4) . ?
C16_4 H16_4 0.9500 . ?
C17_4 C18_4 1.386(5) . ?
C17_4 H17_4 0.9500 . ?
C18_4 C19_4 1.369(5) . ?
C18_4 H18_4 0.9500 . ?
C19_4 C20_4 1.390(4) . ?
C19_4 H19_4 0.9500 . ?
C20_4 H20_4 0.9500 . ?
C21_4 C22_4 1.397(3) . ?
C22_4 C23_4 1.402(3) . ?
C22_4 C26_4 1.483(3) . ?
C23_4 C24_4 1.391(3) . ?
C23_4 H23_4 0.9500 . ?
C24_4 C35_4 1.467(3) . ?
C25_4 H25A_4 0.9800 . ?
C25_4 H25B_4 0.9800 . ?
C25_4 H25C_4 0.9800 . ?
C26_4 C27_4 1.395(3) . ?
C26_4 C31_4 1.398(3) . ?
C27_4 C28_4 1.392(3) . ?
C27_4 C32_4 1.501(3) . ?
C28_4 C29_4 1.383(4) . ?
C28_4 H28_4 0.9500 . ?
C29_4 C30_4 1.380(4) . ?
C29_4 C33_4 1.510(3) . ?
C30_4 C31_4 1.389(3) . ?
C30_4 H30_4 0.9500 . ?
C31_4 C34_4 1.499(3) . ?
C32_4 H32A_4 0.9800 . ?
C32_4 H32B_4 0.9800 . ?
C32_4 H32C_4 0.9800 . ?
C33_4 H33A_4 0.9800 . ?
C33_4 H33B_4 0.9800 . ?
C33_4 H33C_4 0.9800 . ?
C34_4 H34A_4 0.9800 . ?
C34_4 H34B_4 0.9800 . ?
C34_4 H34C_4 0.9800 . ?
C35_4 C40_4 1.393(4) . ?
C35_4 C36_4 1.398(3) . ?
C36_4 C37_4 1.395(4) . ?
C36_4 H36_4 0.9500 . ?
C37_4 C38_4 1.376(5) . ?
C37_4 H37_4 0.9500 . ?
C38_4 C39_4 1.382(5) . ?
C38_4 H38_4 0.9500 . ?
C39_4 C40_4 1.389(4) . ?
C39_4 H39_4 0.9500 . ?
C40_4 H40_4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4_1 N1_1 C1_1 108.73(16) . . ?
C4_1 N1_1 C5_1 128.28(17) . . ?
C1_1 N1_1 C5_1 122.96(16) . . ?
N3_1 N2_1 C1_1 114.16(16) . . ?
N2_1 N3_1 C21_1 113.70(16) . . ?
C24_1 N4_1 C21_1 108.76(16) . . ?
C24_1 N4_1 C25_1 126.99(17) . . ?
C21_1 N4_1 C25_1 123.96(17) . . ?
N2_1 C1_1 N1_1 116.33(17) . . ?
N2_1 C1_1 C2_1 134.53(18) . . ?
N1_1 C1_1 C2_1 108.80(17) . . ?
C1_1 C2_1 C3_1 105.66(17) . . ?
C1_1 C2_1 C6_1 127.19(18) . . ?
C3_1 C2_1 C6_1 127.14(18) . . ?
C4_1 C3_1 C2_1 109.01(18) . . ?
C4_1 C3_1 H3_1 125.5 . . ?
C2_1 C3_1 H3_1 125.5 . . ?
N1_1 C4_1 C3_1 107.78(17) . . ?
N1_1 C4_1 C15_1 125.03(18) . . ?
C3_1 C4_1 C15_1 127.19(19) . . ?
N1_1 C5_1 H5A_1 109.5 . . ?
N1_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
N1_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C7_1 C6_1 C11_1 119.36(19) . . ?
C7_1 C6_1 C2_1 120.08(19) . . ?
C11_1 C6_1 C2_1 120.56(19) . . ?
C8_1 C7_1 C6_1 119.3(2) . . ?
C8_1 C7_1 C12_1 120.1(2) . . ?
C6_1 C7_1 C12_1 120.6(2) . . ?
C9_1 C8_1 C7_1 122.0(2) . . ?
C9_1 C8_1 H8_1 119.0 . . ?
C7_1 C8_1 H8_1 119.0 . . ?
C10_1 C9_1 C8_1 117.8(2) . . ?
C10_1 C9_1 C13_1 120.9(2) . . ?
C8_1 C9_1 C13_1 121.3(2) . . ?
C9_1 C10_1 C11_1 122.1(2) . . ?
C9_1 C10_1 H10_1 118.9 . . ?
C11_1 C10_1 H10_1 118.9 . . ?
C10_1 C11_1 C6_1 119.4(2) . . ?
C10_1 C11_1 C14_1 119.9(2) . . ?
C6_1 C11_1 C14_1 120.72(19) . . ?
C7_1 C12_1 H12A_1 109.5 . . ?
C7_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C7_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C9_1 C13_1 H13A_1 109.5 . . ?
C9_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C9_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C11_1 C14_1 H14A_1 109.5 . . ?
C11_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C11_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C20_1 C15_1 C16_1 118.2(2) . . ?
C20_1 C15_1 C4_1 119.11(19) . . ?
C16_1 C15_1 C4_1 122.6(2) . . ?
C17_1 C16_1 C15_1 120.7(2) . . ?
C17_1 C16_1 H16_1 119.6 . . ?
C15_1 C16_1 H16_1 119.6 . . ?
C18_1 C17_1 C16_1 120.9(2) . . ?
C18_1 C17_1 H17_1 119.5 . . ?
C16_1 C17_1 H17_1 119.5 . . ?
C19_1 C18_1 C17_1 118.9(2) . . ?
C19_1 C18_1 H18_1 120.6 . . ?
C17_1 C18_1 H18_1 120.6 . . ?
C18_1 C19_1 C20_1 120.5(2) . . ?
C18_1 C19_1 H19_1 119.7 . . ?
C20_1 C19_1 H19_1 119.7 . . ?
C15_1 C20_1 C19_1 120.8(2) . . ?
C15_1 C20_1 H20_1 119.6 . . ?
C19_1 C20_1 H20_1 119.6 . . ?
N3_1 C21_1 N4_1 116.92(17) . . ?
N3_1 C21_1 C22_1 133.96(18) . . ?
N4_1 C21_1 C22_1 108.94(17) . . ?
C21_1 C22_1 C23_1 105.72(17) . . ?
C21_1 C22_1 C26_1 126.50(18) . . ?
C23_1 C22_1 C26_1 127.78(18) . . ?
C24_1 C23_1 C22_1 108.84(18) . . ?
C24_1 C23_1 H23_1 125.6 . . ?
C22_1 C23_1 H23_1 125.6 . . ?
N4_1 C24_1 C23_1 107.74(17) . . ?
N4_1 C24_1 C35_1 123.54(18) . . ?
C23_1 C24_1 C35_1 128.68(19) . . ?
N4_1 C25_1 H25A_1 109.5 . . ?
N4_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
N4_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
C27_1 C26_1 C31_1 119.69(19) . . ?
C27_1 C26_1 C22_1 120.39(19) . . ?
C31_1 C26_1 C22_1 119.88(19) . . ?
C26_1 C27_1 C28_1 119.0(2) . . ?
C26_1 C27_1 C32_1 120.8(2) . . ?
C28_1 C27_1 C32_1 120.2(2) . . ?
C29_1 C28_1 C27_1 122.1(2) . . ?
C29_1 C28_1 H28_1 119.0 . . ?
C27_1 C28_1 H28_1 119.0 . . ?
C28_1 C29_1 C30_1 118.1(2) . . ?
C28_1 C29_1 C33_1 122.1(2) . . ?
C30_1 C29_1 C33_1 119.9(2) . . ?
C29_1 C30_1 C31_1 122.0(2) . . ?
C29_1 C30_1 H30_1 119.0 . . ?
C31_1 C30_1 H30_1 119.0 . . ?
C30_1 C31_1 C26_1 119.2(2) . . ?
C30_1 C31_1 C34_1 120.0(2) . . ?
C26_1 C31_1 C34_1 120.72(19) . . ?
C27_1 C32_1 H32A_1 109.5 . . ?
C27_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
C27_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C29_1 C33_1 H33A_1 109.5 . . ?
C29_1 C33_1 H33B_1 109.5 . . ?
H33A_1 C33_1 H33B_1 109.5 . . ?
C29_1 C33_1 H33C_1 109.5 . . ?
H33A_1 C33_1 H33C_1 109.5 . . ?
H33B_1 C33_1 H33C_1 109.5 . . ?
C31_1 C34_1 H34A_1 109.5 . . ?
C31_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C31_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C36_1 C35_1 C40_1 117.7(2) . . ?
C36_1 C35_1 C24_1 120.3(2) . . ?
C40_1 C35_1 C24_1 121.98(19) . . ?
C35_1 C36_1 C37_1 120.9(2) . . ?
C35_1 C36_1 H36_1 119.5 . . ?
C37_1 C36_1 H36_1 119.5 . . ?
C38_1 C37_1 C36_1 120.2(2) . . ?
C38_1 C37_1 H37_1 119.9 . . ?
C36_1 C37_1 H37_1 119.9 . . ?
C39_1 C38_1 C37_1 120.1(2) . . ?
C39_1 C38_1 H38_1 120.0 . . ?
C37_1 C38_1 H38_1 120.0 . . ?
C38_1 C39_1 C40_1 119.8(3) . . ?
C38_1 C39_1 H39_1 120.1 . . ?
C40_1 C39_1 H39_1 120.1 . . ?
C39_1 C40_1 C35_1 121.3(2) . . ?
C39_1 C40_1 H40_1 119.4 . . ?
C35_1 C40_1 H40_1 119.4 . . ?
C4_2 N1_2 C1_2 108.58(17) . . ?
C4_2 N1_2 C5_2 126.88(19) . . ?
C1_2 N1_2 C5_2 124.41(18) . . ?
N3_2 N2_2 C1_2 113.36(16) . . ?
N2_2 N3_2 C21_2 114.06(17) . . ?
C24_2 N4_2 C21_2 108.81(16) . . ?
C24_2 N4_2 C25_2 128.22(18) . . ?
C21_2 N4_2 C25_2 122.93(18) . . ?
N2_2 C1_2 N1_2 116.67(17) . . ?
N2_2 C1_2 C2_2 134.29(19) . . ?
N1_2 C1_2 C2_2 109.00(18) . . ?
C3_2 C2_2 C1_2 105.61(18) . . ?
C3_2 C2_2 C6_2 125.77(18) . . ?
C1_2 C2_2 C6_2 128.62(19) . . ?
C4_2 C3_2 C2_2 109.70(19) . . ?
C4_2 C3_2 H3_2 125.2 . . ?
C2_2 C3_2 H3_2 125.2 . . ?
N1_2 C4_2 C3_2 107.10(19) . . ?
N1_2 C4_2 C15_2 124.81(19) . . ?
C3_2 C4_2 C15_2 128.1(2) . . ?
N1_2 C5_2 H5A_2 109.5 . . ?
N1_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
N1_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C7_2 C6_2 C11_2 120.05(19) . . ?
C7_2 C6_2 C2_2 120.38(19) . . ?
C11_2 C6_2 C2_2 119.49(19) . . ?
C8_2 C7_2 C6_2 119.4(2) . . ?
C8_2 C7_2 C12_2 119.7(2) . . ?
C6_2 C7_2 C12_2 120.9(2) . . ?
C9_2 C8_2 C7_2 121.9(2) . . ?
C9_2 C8_2 H8_2 119.0 . . ?
C7_2 C8_2 H8_2 119.0 . . ?
C8_2 C9_2 C10_2 118.1(2) . . ?
C8_2 C9_2 C13_2 121.0(3) . . ?
C10_2 C9_2 C13_2 120.9(2) . . ?
C9_2 C10_2 C11_2 122.1(2) . . ?
C9_2 C10_2 H10_2 118.9 . . ?
C11_2 C10_2 H10_2 118.9 . . ?
C10_2 C11_2 C6_2 118.4(2) . . ?
C10_2 C11_2 C14_2 120.2(2) . . ?
C6_2 C11_2 C14_2 121.45(19) . . ?
C7_2 C12_2 H12A_2 109.5 . . ?
C7_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C7_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C9_2 C13_2 H13A_2 109.5 . . ?
C9_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C9_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C11_2 C14_2 H14A_2 109.5 . . ?
C11_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C11_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
C20_2 C15_2 C16_2 118.7(2) . . ?
C20_2 C15_2 C4_2 122.3(2) . . ?
C16_2 C15_2 C4_2 118.8(2) . . ?
C17_2 C16_2 C15_2 121.1(3) . . ?
C17_2 C16_2 H16_2 119.4 . . ?
C15_2 C16_2 H16_2 119.4 . . ?
C18_2 C17_2 C16_2 119.7(3) . . ?
C18_2 C17_2 H17_2 120.2 . . ?
C16_2 C17_2 H17_2 120.2 . . ?
C17_2 C18_2 C19_2 120.2(3) . . ?
C17_2 C18_2 H18_2 119.9 . . ?
C19_2 C18_2 H18_2 119.9 . . ?
C18_2 C19_2 C20_2 120.2(3) . . ?
C18_2 C19_2 H19_2 119.9 . . ?
C20_2 C19_2 H19_2 119.9 . . ?
C15_2 C20_2 C19_2 120.1(3) . . ?
C15_2 C20_2 H20_2 120.0 . . ?
C19_2 C20_2 H20_2 120.0 . . ?
N3_2 C21_2 N4_2 116.92(17) . . ?
N3_2 C21_2 C22_2 133.81(19) . . ?
N4_2 C21_2 C22_2 109.23(18) . . ?
C23_2 C22_2 C21_2 105.46(18) . . ?
C23_2 C22_2 C26_2 127.08(17) . . ?
C21_2 C22_2 C26_2 127.44(18) . . ?
C24_2 C23_2 C22_2 109.62(18) . . ?
C24_2 C23_2 H23_2 125.2 . . ?
C22_2 C23_2 H23_2 125.2 . . ?
N4_2 C24_2 C23_2 106.88(18) . . ?
N4_2 C24_2 C35_2 126.03(18) . . ?
C23_2 C24_2 C35_2 127.08(19) . . ?
N4_2 C25_2 H25A_2 109.5 . . ?
N4_2 C25_2 H25B_2 109.5 . . ?
H25A_2 C25_2 H25B_2 109.5 . . ?
N4_2 C25_2 H25C_2 109.5 . . ?
H25A_2 C25_2 H25C_2 109.5 . . ?
H25B_2 C25_2 H25C_2 109.5 . . ?
C27_2 C26_2 C31_2 119.63(19) . . ?
C27_2 C26_2 C22_2 120.04(19) . . ?
C31_2 C26_2 C22_2 120.31(19) . . ?
C28_2 C27_2 C26_2 119.5(2) . . ?
C28_2 C27_2 C32_2 119.9(2) . . ?
C26_2 C27_2 C32_2 120.60(19) . . ?
C27_2 C28_2 C29_2 121.6(2) . . ?
C27_2 C28_2 H28_2 119.2 . . ?
C29_2 C28_2 H28_2 119.2 . . ?
C30_2 C29_2 C28_2 118.0(2) . . ?
C30_2 C29_2 C33_2 121.3(2) . . ?
C28_2 C29_2 C33_2 120.7(2) . . ?
C29_2 C30_2 C31_2 121.9(2) . . ?
C29_2 C30_2 H30_2 119.1 . . ?
C31_2 C30_2 H30_2 119.1 . . ?
C30_2 C31_2 C26_2 119.3(2) . . ?
C30_2 C31_2 C34_2 120.2(2) . . ?
C26_2 C31_2 C34_2 120.47(19) . . ?
C27_2 C32_2 H32A_2 109.5 . . ?
C27_2 C32_2 H32B_2 109.5 . . ?
H32A_2 C32_2 H32B_2 109.5 . . ?
C27_2 C32_2 H32C_2 109.5 . . ?
H32A_2 C32_2 H32C_2 109.5 . . ?
H32B_2 C32_2 H32C_2 109.5 . . ?
C29_2 C33_2 H33A_2 109.5 . . ?
C29_2 C33_2 H33B_2 109.5 . . ?
H33A_2 C33_2 H33B_2 109.5 . . ?
C29_2 C33_2 H33C_2 109.5 . . ?
H33A_2 C33_2 H33C_2 109.5 . . ?
H33B_2 C33_2 H33C_2 109.5 . . ?
C31_2 C34_2 H34A_2 109.5 . . ?
C31_2 C34_2 H34B_2 109.5 . . ?
H34A_2 C34_2 H34B_2 109.5 . . ?
C31_2 C34_2 H34C_2 109.5 . . ?
H34A_2 C34_2 H34C_2 109.5 . . ?
H34B_2 C34_2 H34C_2 109.5 . . ?
C36_2 C35_2 C40_2 117.6(2) . . ?
C36_2 C35_2 C24_2 118.6(2) . . ?
C40_2 C35_2 C24_2 123.8(2) . . ?
C37_2 C36_2 C35_2 121.9(2) . . ?
C37_2 C36_2 H36_2 119.0 . . ?
C35_2 C36_2 H36_2 119.0 . . ?
C36_2 C37_2 C38_2 119.5(3) . . ?
C36_2 C37_2 H37_2 120.2 . . ?
C38_2 C37_2 H37_2 120.2 . . ?
C39_2 C38_2 C37_2 119.8(3) . . ?
C39_2 C38_2 H38_2 120.1 . . ?
C37_2 C38_2 H38_2 120.1 . . ?
C38_2 C39_2 C40_2 120.4(3) . . ?
C38_2 C39_2 H39_2 119.8 . . ?
C40_2 C39_2 H39_2 119.8 . . ?
C39_2 C40_2 C35_2 120.8(3) . . ?
C39_2 C40_2 H40_2 119.6 . . ?
C35_2 C40_2 H40_2 119.6 . . ?
C4_3 N1_3 C1_3 108.99(17) . . ?
C4_3 N1_3 C5_3 126.60(18) . . ?
C1_3 N1_3 C5_3 124.35(17) . . ?
N3_3 N2_3 C1_3 113.78(17) . . ?
N2_3 N3_3 C21_3 113.59(17) . . ?
C24_3 N4_3 C21_3 108.66(16) . . ?
C24_3 N4_3 C25_3 127.32(18) . . ?
C21_3 N4_3 C25_3 123.34(17) . . ?
N2_3 C1_3 N1_3 116.46(17) . . ?
N2_3 C1_3 C2_3 134.52(19) . . ?
N1_3 C1_3 C2_3 108.98(17) . . ?
C1_3 C2_3 C3_3 105.43(18) . . ?
C1_3 C2_3 C6_3 128.05(19) . . ?
C3_3 C2_3 C6_3 126.52(19) . . ?
C4_3 C3_3 C2_3 108.90(18) . . ?
C4_3 C3_3 H3_3 125.6 . . ?
C2_3 C3_3 H3_3 125.6 . . ?
N1_3 C4_3 C3_3 107.70(18) . . ?
N1_3 C4_3 C15_3 123.05(19) . . ?
C3_3 C4_3 C15_3 129.25(19) . . ?
N1_3 C5_3 H5A_3 109.5 . . ?
N1_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
N1_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C7_3 C6_3 C11_3 119.8(2) . . ?
C7_3 C6_3 C2_3 120.28(19) . . ?
C11_3 C6_3 C2_3 119.9(2) . . ?
C8_3 C7_3 C6_3 118.8(2) . . ?
C8_3 C7_3 C12_3 120.3(2) . . ?
C6_3 C7_3 C12_3 120.9(2) . . ?
C9_3 C8_3 C7_3 122.4(2) . . ?
C9_3 C8_3 H8_3 118.8 . . ?
C7_3 C8_3 H8_3 118.8 . . ?
C8_3 C9_3 C10_3 117.9(2) . . ?
C8_3 C9_3 C13_3 121.7(3) . . ?
C10_3 C9_3 C13_3 120.4(2) . . ?
C9_3 C10_3 C11_3 121.7(2) . . ?
C9_3 C10_3 H10_3 119.1 . . ?
C11_3 C10_3 H10_3 119.1 . . ?
C10_3 C11_3 C6_3 119.4(2) . . ?
C10_3 C11_3 C14_3 119.9(2) . . ?
C6_3 C11_3 C14_3 120.7(2) . . ?
C7_3 C12_3 H12A_3 109.5 . . ?
C7_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C7_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C9_3 C13_3 H13A_3 109.5 . . ?
C9_3 C13_3 H13B_3 109.5 . . ?
H13A_3 C13_3 H13B_3 109.5 . . ?
C9_3 C13_3 H13C_3 109.5 . . ?
H13A_3 C13_3 H13C_3 109.5 . . ?
H13B_3 C13_3 H13C_3 109.5 . . ?
C11_3 C14_3 H14A_3 109.5 . . ?
C11_3 C14_3 H14B_3 109.5 . . ?
H14A_3 C14_3 H14B_3 109.5 . . ?
C11_3 C14_3 H14C_3 109.5 . . ?
H14A_3 C14_3 H14C_3 109.5 . . ?
H14B_3 C14_3 H14C_3 109.5 . . ?
C16_3 C15_3 C20_3 119.0(2) . . ?
C16_3 C15_3 C4_3 119.2(2) . . ?
C20_3 C15_3 C4_3 121.7(2) . . ?
C15_3 C16_3 C17_3 120.2(2) . . ?
C15_3 C16_3 H16_3 119.9 . . ?
C17_3 C16_3 H16_3 119.9 . . ?
C18_3 C17_3 C16_3 120.5(2) . . ?
C18_3 C17_3 H17_3 119.8 . . ?
C16_3 C17_3 H17_3 119.8 . . ?
C17_3 C18_3 C19_3 119.4(2) . . ?
C17_3 C18_3 H18_3 120.3 . . ?
C19_3 C18_3 H18_3 120.3 . . ?
C20_3 C19_3 C18_3 120.2(2) . . ?
C20_3 C19_3 H19_3 119.9 . . ?
C18_3 C19_3 H19_3 119.9 . . ?
C19_3 C20_3 C15_3 120.6(2) . . ?
C19_3 C20_3 H20_3 119.7 . . ?
C15_3 C20_3 H20_3 119.7 . . ?
N3_3 C21_3 N4_3 116.35(17) . . ?
N3_3 C21_3 C22_3 134.80(19) . . ?
N4_3 C21_3 C22_3 108.85(17) . . ?
C21_3 C22_3 C23_3 105.84(18) . . ?
C21_3 C22_3 C26_3 127.35(18) . . ?
C23_3 C22_3 C26_3 126.77(18) . . ?
C24_3 C23_3 C22_3 108.86(18) . . ?
C24_3 C23_3 H23_3 125.6 . . ?
C22_3 C23_3 H23_3 125.6 . . ?
N4_3 C24_3 C23_3 107.79(18) . . ?
N4_3 C24_3 C35_3 124.57(18) . . ?
C23_3 C24_3 C35_3 127.62(19) . . ?
N4_3 C25_3 H25A_3 109.5 . . ?
N4_3 C25_3 H25B_3 109.5 . . ?
H25A_3 C25_3 H25B_3 109.5 . . ?
N4_3 C25_3 H25C_3 109.5 . . ?
H25A_3 C25_3 H25C_3 109.5 . . ?
H25B_3 C25_3 H25C_3 109.5 . . ?
C31_3 C26_3 C27_3 120.03(19) . . ?
C31_3 C26_3 C22_3 119.25(18) . . ?
C27_3 C26_3 C22_3 120.72(19) . . ?
C28_3 C27_3 C26_3 118.8(2) . . ?
C28_3 C27_3 C32_3 119.9(2) . . ?
C26_3 C27_3 C32_3 121.2(2) . . ?
C29_3 C28_3 C27_3 121.8(2) . . ?
C29_3 C28_3 H28_3 119.1 . . ?
C27_3 C28_3 H28_3 119.1 . . ?
C30_3 C29_3 C28_3 118.2(2) . . ?
C30_3 C29_3 C33_3 120.6(2) . . ?
C28_3 C29_3 C33_3 121.3(2) . . ?
C29_3 C30_3 C31_3 122.1(2) . . ?
C29_3 C30_3 H30_3 119.0 . . ?
C31_3 C30_3 H30_3 119.0 . . ?
C30_3 C31_3 C26_3 119.0(2) . . ?
C30_3 C31_3 C34_3 119.8(2) . . ?
C26_3 C31_3 C34_3 121.07(19) . . ?
C27_3 C32_3 H32A_3 109.5 . . ?
C27_3 C32_3 H32B_3 109.5 . . ?
H32A_3 C32_3 H32B_3 109.5 . . ?
C27_3 C32_3 H32C_3 109.5 . . ?
H32A_3 C32_3 H32C_3 109.5 . . ?
H32B_3 C32_3 H32C_3 109.5 . . ?
C29_3 C33_3 H33A_3 109.5 . . ?
C29_3 C33_3 H33B_3 109.5 . . ?
H33A_3 C33_3 H33B_3 109.5 . . ?
C29_3 C33_3 H33C_3 109.5 . . ?
H33A_3 C33_3 H33C_3 109.5 . . ?
H33B_3 C33_3 H33C_3 109.5 . . ?
C31_3 C34_3 H34A_3 109.5 . . ?
C31_3 C34_3 H34B_3 109.5 . . ?
H34A_3 C34_3 H34B_3 109.5 . . ?
C31_3 C34_3 H34C_3 109.5 . . ?
H34A_3 C34_3 H34C_3 109.5 . . ?
H34B_3 C34_3 H34C_3 109.5 . . ?
C40_3 C35_3 C36_3 118.7(2) . . ?
C40_3 C35_3 C24_3 122.5(2) . . ?
C36_3 C35_3 C24_3 118.7(2) . . ?
C37_3 C36_3 C35_3 121.1(3) . . ?
C37_3 C36_3 H36_3 119.5 . . ?
C35_3 C36_3 H36_3 119.5 . . ?
C36_3 C37_3 C38_3 119.8(3) . . ?
C36_3 C37_3 H37_3 120.1 . . ?
C38_3 C37_3 H37_3 120.1 . . ?
C39_3 C38_3 C37_3 119.7(3) . . ?
C39_3 C38_3 H38_3 120.2 . . ?
C37_3 C38_3 H38_3 120.2 . . ?
C38_3 C39_3 C40_3 120.5(3) . . ?
C38_3 C39_3 H39_3 119.7 . . ?
C40_3 C39_3 H39_3 119.7 . . ?
C39_3 C40_3 C35_3 120.1(3) . . ?
C39_3 C40_3 H40_3 120.0 . . ?
C35_3 C40_3 H40_3 120.0 . . ?
C4_4 N1_4 C1_4 108.91(17) . . ?
C4_4 N1_4 C5_4 126.61(19) . . ?
C1_4 N1_4 C5_4 124.27(19) . . ?
N3_4 N2_4 C1_4 113.44(17) . . ?
N2_4 N3_4 C21_4 113.42(16) . . ?
C24_4 N4_4 C21_4 109.01(16) . . ?
C24_4 N4_4 C25_4 128.17(19) . . ?
C21_4 N4_4 C25_4 122.73(19) . . ?
N2_4 C1_4 N1_4 116.62(17) . . ?
N2_4 C1_4 C2_4 134.4(2) . . ?
N1_4 C1_4 C2_4 108.83(18) . . ?
C1_4 C2_4 C3_4 105.48(19) . . ?
C1_4 C2_4 C6_4 127.60(19) . . ?
C3_4 C2_4 C6_4 126.89(19) . . ?
C4_4 C3_4 C2_4 109.28(19) . . ?
C4_4 C3_4 H3_4 125.4 . . ?
C2_4 C3_4 H3_4 125.4 . . ?
N1_4 C4_4 C3_4 107.50(19) . . ?
N1_4 C4_4 C15_4 124.1(2) . . ?
C3_4 C4_4 C15_4 128.4(2) . . ?
N1_4 C5_4 H5A_4 109.5 . . ?
N1_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
N1_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C7_4 C6_4 C11_4 119.6(2) . . ?
C7_4 C6_4 C2_4 120.8(2) . . ?
C11_4 C6_4 C2_4 119.5(2) . . ?
C8_4 C7_4 C6_4 119.1(2) . . ?
C8_4 C7_4 C12_4 120.5(2) . . ?
C6_4 C7_4 C12_4 120.4(2) . . ?
C9_4 C8_4 C7_4 122.4(2) . . ?
C9_4 C8_4 H8_4 118.8 . . ?
C7_4 C8_4 H8_4 118.8 . . ?
C10_4 C9_4 C8_4 117.6(2) . . ?
C10_4 C9_4 C13_4 121.6(3) . . ?
C8_4 C9_4 C13_4 120.8(3) . . ?
C9_4 C10_4 C11_4 122.2(2) . . ?
C9_4 C10_4 H10_4 118.9 . . ?
C11_4 C10_4 H10_4 118.9 . . ?
C10_4 C11_4 C6_4 119.0(2) . . ?
C10_4 C11_4 C14_4 120.5(2) . . ?
C6_4 C11_4 C14_4 120.6(2) . . ?
C7_4 C12_4 H12A_4 109.5 . . ?
C7_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C7_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
C9_4 C13_4 H13A_4 109.5 . . ?
C9_4 C13_4 H13B_4 109.5 . . ?
H13A_4 C13_4 H13B_4 109.5 . . ?
C9_4 C13_4 H13C_4 109.5 . . ?
H13A_4 C13_4 H13C_4 109.5 . . ?
H13B_4 C13_4 H13C_4 109.5 . . ?
C11_4 C14_4 H14A_4 109.5 . . ?
C11_4 C14_4 H14B_4 109.5 . . ?
H14A_4 C14_4 H14B_4 109.5 . . ?
C11_4 C14_4 H14C_4 109.5 . . ?
H14A_4 C14_4 H14C_4 109.5 . . ?
H14B_4 C14_4 H14C_4 109.5 . . ?
C20_4 C15_4 C16_4 118.5(2) . . ?
C20_4 C15_4 C4_4 122.7(2) . . ?
C16_4 C15_4 C4_4 118.8(2) . . ?
C17_4 C16_4 C15_4 120.6(3) . . ?
C17_4 C16_4 H16_4 119.7 . . ?
C15_4 C16_4 H16_4 119.7 . . ?
C18_4 C17_4 C16_4 120.0(3) . . ?
C18_4 C17_4 H17_4 120.0 . . ?
C16_4 C17_4 H17_4 120.0 . . ?
C19_4 C18_4 C17_4 119.7(3) . . ?
C19_4 C18_4 H18_4 120.1 . . ?
C17_4 C18_4 H18_4 120.1 . . ?
C18_4 C19_4 C20_4 120.6(3) . . ?
C18_4 C19_4 H19_4 119.7 . . ?
C20_4 C19_4 H19_4 119.7 . . ?
C15_4 C20_4 C19_4 120.6(3) . . ?
C15_4 C20_4 H20_4 119.7 . . ?
C19_4 C20_4 H20_4 119.7 . . ?
N3_4 C21_4 N4_4 117.29(17) . . ?
N3_4 C21_4 C22_4 134.23(19) . . ?
N4_4 C21_4 C22_4 108.39(18) . . ?
C21_4 C22_4 C23_4 105.91(18) . . ?
C21_4 C22_4 C26_4 128.22(19) . . ?
C23_4 C22_4 C26_4 125.87(18) . . ?
C24_4 C23_4 C22_4 109.47(18) . . ?
C24_4 C23_4 H23_4 125.3 . . ?
C22_4 C23_4 H23_4 125.3 . . ?
N4_4 C24_4 C23_4 107.21(18) . . ?
N4_4 C24_4 C35_4 125.91(19) . . ?
C23_4 C24_4 C35_4 126.9(2) . . ?
N4_4 C25_4 H25A_4 109.5 . . ?
N4_4 C25_4 H25B_4 109.5 . . ?
H25A_4 C25_4 H25B_4 109.5 . . ?
N4_4 C25_4 H25C_4 109.5 . . ?
H25A_4 C25_4 H25C_4 109.5 . . ?
H25B_4 C25_4 H25C_4 109.5 . . ?
C27_4 C26_4 C31_4 119.64(19) . . ?
C27_4 C26_4 C22_4 120.00(19) . . ?
C31_4 C26_4 C22_4 120.3(2) . . ?
C28_4 C27_4 C26_4 119.1(2) . . ?
C28_4 C27_4 C32_4 121.0(2) . . ?
C26_4 C27_4 C32_4 119.9(2) . . ?
C29_4 C28_4 C27_4 122.0(2) . . ?
C29_4 C28_4 H28_4 119.0 . . ?
C27_4 C28_4 H28_4 119.0 . . ?
C30_4 C29_4 C28_4 118.0(2) . . ?
C30_4 C29_4 C33_4 120.1(3) . . ?
C28_4 C29_4 C33_4 121.9(3) . . ?
C29_4 C30_4 C31_4 121.9(2) . . ?
C29_4 C30_4 H30_4 119.0 . . ?
C31_4 C30_4 H30_4 119.0 . . ?
C30_4 C31_4 C26_4 119.3(2) . . ?
C30_4 C31_4 C34_4 120.3(2) . . ?
C26_4 C31_4 C34_4 120.4(2) . . ?
C27_4 C32_4 H32A_4 109.5 . . ?
C27_4 C32_4 H32B_4 109.5 . . ?
H32A_4 C32_4 H32B_4 109.5 . . ?
C27_4 C32_4 H32C_4 109.5 . . ?
H32A_4 C32_4 H32C_4 109.5 . . ?
H32B_4 C32_4 H32C_4 109.5 . . ?
C29_4 C33_4 H33A_4 109.5 . . ?
C29_4 C33_4 H33B_4 109.5 . . ?
H33A_4 C33_4 H33B_4 109.5 . . ?
C29_4 C33_4 H33C_4 109.5 . . ?
H33A_4 C33_4 H33C_4 109.5 . . ?
H33B_4 C33_4 H33C_4 109.5 . . ?
C31_4 C34_4 H34A_4 109.5 . . ?
C31_4 C34_4 H34B_4 109.5 . . ?
H34A_4 C34_4 H34B_4 109.5 . . ?
C31_4 C34_4 H34C_4 109.5 . . ?
H34A_4 C34_4 H34C_4 109.5 . . ?
H34B_4 C34_4 H34C_4 109.5 . . ?
C40_4 C35_4 C36_4 117.9(2) . . ?
C40_4 C35_4 C24_4 124.1(2) . . ?
C36_4 C35_4 C24_4 117.9(2) . . ?
C37_4 C36_4 C35_4 121.5(3) . . ?
C37_4 C36_4 H36_4 119.2 . . ?
C35_4 C36_4 H36_4 119.2 . . ?
C38_4 C37_4 C36_4 119.7(3) . . ?
C38_4 C37_4 H37_4 120.1 . . ?
C36_4 C37_4 H37_4 120.1 . . ?
C37_4 C38_4 C39_4 119.3(3) . . ?
C37_4 C38_4 H38_4 120.4 . . ?
C39_4 C38_4 H38_4 120.4 . . ?
C38_4 C39_4 C40_4 121.5(3) . . ?
C38_4 C39_4 H39_4 119.3 . . ?
C40_4 C39_4 H39_4 119.3 . . ?
C39_4 C40_4 C35_4 120.0(3) . . ?
C39_4 C40_4 H40_4 120.0 . . ?
C35_4 C40_4 H40_4 120.0 . . ?

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
C1_1 N2_1 N3_1 C21_1 -173.52(17) . . . . ?
N3_1 N2_1 C1_1 N1_1 179.54(16) . . . . ?
N3_1 N2_1 C1_1 C2_1 7.1(3) . . . . ?
C4_1 N1_1 C1_1 N2_1 -174.10(17) . . . . ?
C5_1 N1_1 C1_1 N2_1 4.2(3) . . . . ?
C4_1 N1_1 C1_1 C2_1 0.2(2) . . . . ?
C5_1 N1_1 C1_1 C2_1 178.53(18) . . . . ?
N2_1 C1_1 C2_1 C3_1 172.0(2) . . . . ?
N1_1 C1_1 C2_1 C3_1 -0.9(2) . . . . ?
N2_1 C1_1 C2_1 C6_1 -7.9(4) . . . . ?
N1_1 C1_1 C2_1 C6_1 179.25(19) . . . . ?
C1_1 C2_1 C3_1 C4_1 1.2(2) . . . . ?
C6_1 C2_1 C3_1 C4_1 -178.9(2) . . . . ?
C1_1 N1_1 C4_1 C3_1 0.5(2) . . . . ?
C5_1 N1_1 C4_1 C3_1 -177.64(19) . . . . ?
C1_1 N1_1 C4_1 C15_1 -179.12(18) . . . . ?
C5_1 N1_1 C4_1 C15_1 2.7(3) . . . . ?
C2_1 C3_1 C4_1 N1_1 -1.1(2) . . . . ?
C2_1 C3_1 C4_1 C15_1 178.55(19) . . . . ?
C1_1 C2_1 C6_1 C7_1 103.2(3) . . . . ?
C3_1 C2_1 C6_1 C7_1 -76.6(3) . . . . ?
C1_1 C2_1 C6_1 C11_1 -76.9(3) . . . . ?
C3_1 C2_1 C6_1 C11_1 103.2(3) . . . . ?
C11_1 C6_1 C7_1 C8_1 -1.7(3) . . . . ?
C2_1 C6_1 C7_1 C8_1 178.1(2) . . . . ?
C11_1 C6_1 C7_1 C12_1 177.6(2) . . . . ?
C2_1 C6_1 C7_1 C12_1 -2.6(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.1(3) . . . . ?
C12_1 C7_1 C8_1 C9_1 -179.1(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 1.1(4) . . . . ?
C7_1 C8_1 C9_1 C13_1 -177.6(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 -0.7(3) . . . . ?
C13_1 C9_1 C10_1 C11_1 178.0(2) . . . . ?
C9_1 C10_1 C11_1 C6_1 -0.8(3) . . . . ?
C9_1 C10_1 C11_1 C14_1 178.1(2) . . . . ?
C7_1 C6_1 C11_1 C10_1 2.1(3) . . . . ?
C2_1 C6_1 C11_1 C10_1 -177.77(19) . . . . ?
C7_1 C6_1 C11_1 C14_1 -176.8(2) . . . . ?
C2_1 C6_1 C11_1 C14_1 3.3(3) . . . . ?
N1_1 C4_1 C15_1 C20_1 -141.5(2) . . . . ?
C3_1 C4_1 C15_1 C20_1 38.9(3) . . . . ?
N1_1 C4_1 C15_1 C16_1 42.2(3) . . . . ?
C3_1 C4_1 C15_1 C16_1 -137.4(2) . . . . ?
C20_1 C15_1 C16_1 C17_1 -0.7(3) . . . . ?
C4_1 C15_1 C16_1 C17_1 175.5(2) . . . . ?
C15_1 C16_1 C17_1 C18_1 -0.6(4) . . . . ?
C16_1 C17_1 C18_1 C19_1 1.2(4) . . . . ?
C17_1 C18_1 C19_1 C20_1 -0.5(4) . . . . ?
C16_1 C15_1 C20_1 C19_1 1.4(3) . . . . ?
C4_1 C15_1 C20_1 C19_1 -174.97(19) . . . . ?
C18_1 C19_1 C20_1 C15_1 -0.8(3) . . . . ?
N2_1 N3_1 C21_1 N4_1 179.77(17) . . . . ?
N2_1 N3_1 C21_1 C22_1 5.3(3) . . . . ?
C24_1 N4_1 C21_1 N3_1 -175.36(17) . . . . ?
C25_1 N4_1 C21_1 N3_1 -1.3(3) . . . . ?
C24_1 N4_1 C21_1 C22_1 0.4(2) . . . . ?
C25_1 N4_1 C21_1 C22_1 174.52(19) . . . . ?
N3_1 C21_1 C22_1 C23_1 174.4(2) . . . . ?
N4_1 C21_1 C22_1 C23_1 -0.4(2) . . . . ?
N3_1 C21_1 C22_1 C26_1 -5.2(4) . . . . ?
N4_1 C21_1 C22_1 C26_1 -179.97(19) . . . . ?
C21_1 C22_1 C23_1 C24_1 0.2(2) . . . . ?
C26_1 C22_1 C23_1 C24_1 179.8(2) . . . . ?
C21_1 N4_1 C24_1 C23_1 -0.3(2) . . . . ?
C25_1 N4_1 C24_1 C23_1 -174.18(19) . . . . ?
C21_1 N4_1 C24_1 C35_1 177.77(19) . . . . ?
C25_1 N4_1 C24_1 C35_1 3.9(3) . . . . ?
C22_1 C23_1 C24_1 N4_1 0.1(2) . . . . ?
C22_1 C23_1 C24_1 C35_1 -177.9(2) . . . . ?
C21_1 C22_1 C26_1 C27_1 -88.6(3) . . . . ?
C23_1 C22_1 C26_1 C27_1 91.9(3) . . . . ?
C21_1 C22_1 C26_1 C31_1 89.3(3) . . . . ?
C23_1 C22_1 C26_1 C31_1 -90.2(3) . . . . ?
C31_1 C26_1 C27_1 C28_1 1.6(3) . . . . ?
C22_1 C26_1 C27_1 C28_1 179.45(19) . . . . ?
C31_1 C26_1 C27_1 C32_1 -175.7(2) . . . . ?
C22_1 C26_1 C27_1 C32_1 2.2(3) . . . . ?
C26_1 C27_1 C28_1 C29_1 -0.3(3) . . . . ?
C32_1 C27_1 C28_1 C29_1 176.9(2) . . . . ?
C27_1 C28_1 C29_1 C30_1 -0.7(3) . . . . ?
C27_1 C28_1 C29_1 C33_1 -180.0(2) . . . . ?
C28_1 C29_1 C30_1 C31_1 0.4(3) . . . . ?
C33_1 C29_1 C30_1 C31_1 179.8(2) . . . . ?
C29_1 C30_1 C31_1 C26_1 0.8(3) . . . . ?
C29_1 C30_1 C31_1 C34_1 -176.7(2) . . . . ?
C27_1 C26_1 C31_1 C30_1 -1.8(3) . . . . ?
C22_1 C26_1 C31_1 C30_1 -179.69(19) . . . . ?
C27_1 C26_1 C31_1 C34_1 175.7(2) . . . . ?
C22_1 C26_1 C31_1 C34_1 -2.2(3) . . . . ?
N4_1 C24_1 C35_1 C36_1 -125.0(2) . . . . ?
C23_1 C24_1 C35_1 C36_1 52.6(3) . . . . ?
N4_1 C24_1 C35_1 C40_1 54.9(3) . . . . ?
C23_1 C24_1 C35_1 C40_1 -127.4(3) . . . . ?
C40_1 C35_1 C36_1 C37_1 0.0(4) . . . . ?
C24_1 C35_1 C36_1 C37_1 179.9(2) . . . . ?
C35_1 C36_1 C37_1 C38_1 1.2(4) . . . . ?
C36_1 C37_1 C38_1 C39_1 -1.1(4) . . . . ?
C37_1 C38_1 C39_1 C40_1 -0.2(4) . . . . ?
C38_1 C39_1 C40_1 C35_1 1.4(4) . . . . ?
C36_1 C35_1 C40_1 C39_1 -1.3(4) . . . . ?
C24_1 C35_1 C40_1 C39_1 178.8(2) . . . . ?
C1_2 N2_2 N3_2 C21_2 -177.21(18) . . . . ?
N3_2 N2_2 C1_2 N1_2 -176.11(18) . . . . ?
N3_2 N2_2 C1_2 C2_2 6.6(4) . . . . ?
C4_2 N1_2 C1_2 N2_2 -178.30(19) . . . . ?
C5_2 N1_2 C1_2 N2_2 -2.1(3) . . . . ?
C4_2 N1_2 C1_2 C2_2 -0.3(2) . . . . ?
C5_2 N1_2 C1_2 C2_2 175.9(2) . . . . ?
N2_2 C1_2 C2_2 C3_2 177.4(2) . . . . ?
N1_2 C1_2 C2_2 C3_2 -0.1(2) . . . . ?
N2_2 C1_2 C2_2 C6_2 -2.2(4) . . . . ?
N1_2 C1_2 C2_2 C6_2 -179.7(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.5(3) . . . . ?
C6_2 C2_2 C3_2 C4_2 -179.9(2) . . . . ?
C1_2 N1_2 C4_2 C3_2 0.6(3) . . . . ?
C5_2 N1_2 C4_2 C3_2 -175.5(2) . . . . ?
C1_2 N1_2 C4_2 C15_2 -179.1(2) . . . . ?
C5_2 N1_2 C4_2 C15_2 4.7(4) . . . . ?
C2_2 C3_2 C4_2 N1_2 -0.7(3) . . . . ?
C2_2 C3_2 C4_2 C15_2 179.0(2) . . . . ?
C3_2 C2_2 C6_2 C7_2 97.8(3) . . . . ?
C1_2 C2_2 C6_2 C7_2 -82.6(3) . . . . ?
C3_2 C2_2 C6_2 C11_2 -78.9(3) . . . . ?
C1_2 C2_2 C6_2 C11_2 100.6(3) . . . . ?
C11_2 C6_2 C7_2 C8_2 3.1(3) . . . . ?
C2_2 C6_2 C7_2 C8_2 -173.7(2) . . . . ?
C11_2 C6_2 C7_2 C12_2 -175.9(2) . . . . ?
C2_2 C6_2 C7_2 C12_2 7.3(3) . . . . ?
C6_2 C7_2 C8_2 C9_2 -1.0(4) . . . . ?
C12_2 C7_2 C8_2 C9_2 178.0(2) . . . . ?
C7_2 C8_2 C9_2 C10_2 -1.5(4) . . . . ?
C7_2 C8_2 C9_2 C13_2 177.3(3) . . . . ?
C8_2 C9_2 C10_2 C11_2 1.9(4) . . . . ?
C13_2 C9_2 C10_2 C11_2 -176.8(3) . . . . ?
C9_2 C10_2 C11_2 C6_2 0.1(3) . . . . ?
C9_2 C10_2 C11_2 C14_2 -179.9(2) . . . . ?
C7_2 C6_2 C11_2 C10_2 -2.6(3) . . . . ?
C2_2 C6_2 C11_2 C10_2 174.18(19) . . . . ?
C7_2 C6_2 C11_2 C14_2 177.4(2) . . . . ?
C2_2 C6_2 C11_2 C14_2 -5.8(3) . . . . ?
N1_2 C4_2 C15_2 C20_2 52.5(4) . . . . ?
C3_2 C4_2 C15_2 C20_2 -127.2(3) . . . . ?
N1_2 C4_2 C15_2 C16_2 -131.4(3) . . . . ?
C3_2 C4_2 C15_2 C16_2 48.9(4) . . . . ?
C20_2 C15_2 C16_2 C17_2 1.2(4) . . . . ?
C4_2 C15_2 C16_2 C17_2 -174.9(3) . . . . ?
C15_2 C16_2 C17_2 C18_2 -0.4(5) . . . . ?
C16_2 C17_2 C18_2 C19_2 -0.6(5) . . . . ?
C17_2 C18_2 C19_2 C20_2 0.7(5) . . . . ?
C16_2 C15_2 C20_2 C19_2 -1.1(4) . . . . ?
C4_2 C15_2 C20_2 C19_2 174.9(2) . . . . ?
C18_2 C19_2 C20_2 C15_2 0.2(4) . . . . ?
N2_2 N3_2 C21_2 N4_2 176.86(18) . . . . ?
N2_2 N3_2 C21_2 C22_2 -0.2(4) . . . . ?
C24_2 N4_2 C21_2 N3_2 -176.92(18) . . . . ?
C25_2 N4_2 C21_2 N3_2 0.9(3) . . . . ?
C24_2 N4_2 C21_2 C22_2 0.9(2) . . . . ?
C25_2 N4_2 C21_2 C22_2 178.7(2) . . . . ?
N3_2 C21_2 C22_2 C23_2 176.5(2) . . . . ?
N4_2 C21_2 C22_2 C23_2 -0.8(2) . . . . ?
N3_2 C21_2 C22_2 C26_2 -5.0(4) . . . . ?
N4_2 C21_2 C22_2 C26_2 177.8(2) . . . . ?
C21_2 C22_2 C23_2 C24_2 0.5(3) . . . . ?
C26_2 C22_2 C23_2 C24_2 -178.1(2) . . . . ?
C21_2 N4_2 C24_2 C23_2 -0.5(2) . . . . ?
C25_2 N4_2 C24_2 C23_2 -178.3(2) . . . . ?
C21_2 N4_2 C24_2 C35_2 178.4(2) . . . . ?
C25_2 N4_2 C24_2 C35_2 0.7(4) . . . . ?
C22_2 C23_2 C24_2 N4_2 0.0(3) . . . . ?
C22_2 C23_2 C24_2 C35_2 -178.9(2) . . . . ?
C23_2 C22_2 C26_2 C27_2 90.1(3) . . . . ?
C21_2 C22_2 C26_2 C27_2 -88.2(3) . . . . ?
C23_2 C22_2 C26_2 C31_2 -88.7(3) . . . . ?
C21_2 C22_2 C26_2 C31_2 93.1(3) . . . . ?
C31_2 C26_2 C27_2 C28_2 1.2(3) . . . . ?
C22_2 C26_2 C27_2 C28_2 -177.61(18) . . . . ?
C31_2 C26_2 C27_2 C32_2 -178.59(19) . . . . ?
C22_2 C26_2 C27_2 C32_2 2.6(3) . . . . ?
C26_2 C27_2 C28_2 C29_2 0.5(3) . . . . ?
C32_2 C27_2 C28_2 C29_2 -179.8(2) . . . . ?
C27_2 C28_2 C29_2 C30_2 -2.0(3) . . . . ?
C27_2 C28_2 C29_2 C33_2 178.0(2) . . . . ?
C28_2 C29_2 C30_2 C31_2 2.1(3) . . . . ?
C33_2 C29_2 C30_2 C31_2 -177.9(2) . . . . ?
C29_2 C30_2 C31_2 C26_2 -0.5(3) . . . . ?
C29_2 C30_2 C31_2 C34_2 179.2(2) . . . . ?
C27_2 C26_2 C31_2 C30_2 -1.1(3) . . . . ?
C22_2 C26_2 C31_2 C30_2 177.64(19) . . . . ?
C27_2 C26_2 C31_2 C34_2 179.1(2) . . . . ?
C22_2 C26_2 C31_2 C34_2 -2.1(3) . . . . ?
N4_2 C24_2 C35_2 C36_2 -150.0(2) . . . . ?
C23_2 C24_2 C35_2 C36_2 28.7(4) . . . . ?
N4_2 C24_2 C35_2 C40_2 33.0(4) . . . . ?
C23_2 C24_2 C35_2 C40_2 -148.3(3) . . . . ?
C40_2 C35_2 C36_2 C37_2 0.6(4) . . . . ?
C24_2 C35_2 C36_2 C37_2 -176.6(3) . . . . ?
C35_2 C36_2 C37_2 C38_2 -0.5(5) . . . . ?
C36_2 C37_2 C38_2 C39_2 0.1(6) . . . . ?
C37_2 C38_2 C39_2 C40_2 0.3(6) . . . . ?
C38_2 C39_2 C40_2 C35_2 -0.2(5) . . . . ?
C36_2 C35_2 C40_2 C39_2 -0.2(4) . . . . ?
C24_2 C35_2 C40_2 C39_2 176.8(3) . . . . ?
C1_3 N2_3 N3_3 C21_3 -179.41(16) . . . . ?
N3_3 N2_3 C1_3 N1_3 178.92(17) . . . . ?
N3_3 N2_3 C1_3 C2_3 1.5(3) . . . . ?
C4_3 N1_3 C1_3 N2_3 -178.15(17) . . . . ?
C5_3 N1_3 C1_3 N2_3 -0.8(3) . . . . ?
C4_3 N1_3 C1_3 C2_3 -0.1(2) . . . . ?
C5_3 N1_3 C1_3 C2_3 177.24(18) . . . . ?
N2_3 C1_3 C2_3 C3_3 177.0(2) . . . . ?
N1_3 C1_3 C2_3 C3_3 -0.5(2) . . . . ?
N2_3 C1_3 C2_3 C6_3 -2.5(4) . . . . ?
N1_3 C1_3 C2_3 C6_3 179.90(19) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.0(2) . . . . ?
C6_3 C2_3 C3_3 C4_3 -179.5(2) . . . . ?
C1_3 N1_3 C4_3 C3_3 0.7(2) . . . . ?
C5_3 N1_3 C4_3 C3_3 -176.56(19) . . . . ?
C1_3 N1_3 C4_3 C15_3 -179.18(19) . . . . ?
C5_3 N1_3 C4_3 C15_3 3.6(3) . . . . ?
C2_3 C3_3 C4_3 N1_3 -1.0(2) . . . . ?
C2_3 C3_3 C4_3 C15_3 178.8(2) . . . . ?
C1_3 C2_3 C6_3 C7_3 -78.9(3) . . . . ?
C3_3 C2_3 C6_3 C7_3 101.6(3) . . . . ?
C1_3 C2_3 C6_3 C11_3 100.5(3) . . . . ?
C3_3 C2_3 C6_3 C11_3 -79.0(3) . . . . ?
C11_3 C6_3 C7_3 C8_3 1.5(3) . . . . ?
C2_3 C6_3 C7_3 C8_3 -179.2(2) . . . . ?
C11_3 C6_3 C7_3 C12_3 -177.8(2) . . . . ?
C2_3 C6_3 C7_3 C12_3 1.6(3) . . . . ?
C6_3 C7_3 C8_3 C9_3 -0.7(3) . . . . ?
C12_3 C7_3 C8_3 C9_3 178.6(2) . . . . ?
C7_3 C8_3 C9_3 C10_3 -0.1(4) . . . . ?
C7_3 C8_3 C9_3 C13_3 178.5(2) . . . . ?
C8_3 C9_3 C10_3 C11_3 0.1(4) . . . . ?
C13_3 C9_3 C10_3 C11_3 -178.5(3) . . . . ?
C9_3 C10_3 C11_3 C6_3 0.6(4) . . . . ?
C9_3 C10_3 C11_3 C14_3 -178.5(2) . . . . ?
C7_3 C6_3 C11_3 C10_3 -1.4(3) . . . . ?
C2_3 C6_3 C11_3 C10_3 179.2(2) . . . . ?
C7_3 C6_3 C11_3 C14_3 177.7(2) . . . . ?
C2_3 C6_3 C11_3 C14_3 -1.7(3) . . . . ?
N1_3 C4_3 C15_3 C16_3 -120.9(2) . . . . ?
C3_3 C4_3 C15_3 C16_3 59.3(3) . . . . ?
N1_3 C4_3 C15_3 C20_3 60.9(3) . . . . ?
C3_3 C4_3 C15_3 C20_3 -118.9(3) . . . . ?
C20_3 C15_3 C16_3 C17_3 -1.0(3) . . . . ?
C4_3 C15_3 C16_3 C17_3 -179.26(19) . . . . ?
C15_3 C16_3 C17_3 C18_3 1.3(3) . . . . ?
C16_3 C17_3 C18_3 C19_3 -0.5(4) . . . . ?
C17_3 C18_3 C19_3 C20_3 -0.5(4) . . . . ?
C18_3 C19_3 C20_3 C15_3 0.7(4) . . . . ?
C16_3 C15_3 C20_3 C19_3 0.1(4) . . . . ?
C4_3 C15_3 C20_3 C19_3 178.2(2) . . . . ?
N2_3 N3_3 C21_3 N4_3 -178.80(17) . . . . ?
N2_3 N3_3 C21_3 C22_3 1.1(3) . . . . ?
C24_3 N4_3 C21_3 N3_3 180.00(17) . . . . ?
C25_3 N4_3 C21_3 N3_3 -8.9(3) . . . . ?
C24_3 N4_3 C21_3 C22_3 0.0(2) . . . . ?
C25_3 N4_3 C21_3 C22_3 171.17(19) . . . . ?
N3_3 C21_3 C22_3 C23_3 -179.9(2) . . . . ?
N4_3 C21_3 C22_3 C23_3 0.1(2) . . . . ?
N3_3 C21_3 C22_3 C26_3 2.5(4) . . . . ?
N4_3 C21_3 C22_3 C26_3 -177.54(19) . . . . ?
C21_3 C22_3 C23_3 C24_3 -0.1(2) . . . . ?
C26_3 C22_3 C23_3 C24_3 177.5(2) . . . . ?
C21_3 N4_3 C24_3 C23_3 -0.1(2) . . . . ?
C25_3 N4_3 C24_3 C23_3 -170.8(2) . . . . ?
C21_3 N4_3 C24_3 C35_3 178.39(19) . . . . ?
C25_3 N4_3 C24_3 C35_3 7.7(3) . . . . ?
C22_3 C23_3 C24_3 N4_3 0.2(2) . . . . ?
C22_3 C23_3 C24_3 C35_3 -178.3(2) . . . . ?
C21_3 C22_3 C26_3 C31_3 83.0(3) . . . . ?
C23_3 C22_3 C26_3 C31_3 -94.1(3) . . . . ?
C21_3 C22_3 C26_3 C27_3 -97.2(3) . . . . ?
C23_3 C22_3 C26_3 C27_3 85.7(3) . . . . ?
C31_3 C26_3 C27_3 C28_3 0.8(3) . . . . ?
C22_3 C26_3 C27_3 C28_3 -179.0(2) . . . . ?
C31_3 C26_3 C27_3 C32_3 -177.9(2) . . . . ?
C22_3 C26_3 C27_3 C32_3 2.3(3) . . . . ?
C26_3 C27_3 C28_3 C29_3 0.3(3) . . . . ?
C32_3 C27_3 C28_3 C29_3 179.1(2) . . . . ?
C27_3 C28_3 C29_3 C30_3 -0.9(4) . . . . ?
C27_3 C28_3 C29_3 C33_3 179.4(3) . . . . ?
C28_3 C29_3 C30_3 C31_3 0.4(4) . . . . ?
C33_3 C29_3 C30_3 C31_3 -179.9(2) . . . . ?
C29_3 C30_3 C31_3 C26_3 0.7(3) . . . . ?
C29_3 C30_3 C31_3 C34_3 -176.7(2) . . . . ?
C27_3 C26_3 C31_3 C30_3 -1.3(3) . . . . ?
C22_3 C26_3 C31_3 C30_3 178.5(2) . . . . ?
C27_3 C26_3 C31_3 C34_3 176.1(2) . . . . ?
C22_3 C26_3 C31_3 C34_3 -4.1(3) . . . . ?
N4_3 C24_3 C35_3 C40_3 50.7(3) . . . . ?
C23_3 C24_3 C35_3 C40_3 -131.1(3) . . . . ?
N4_3 C24_3 C35_3 C36_3 -131.6(2) . . . . ?
C23_3 C24_3 C35_3 C36_3 46.7(3) . . . . ?
C40_3 C35_3 C36_3 C37_3 -0.1(4) . . . . ?
C24_3 C35_3 C36_3 C37_3 -177.9(2) . . . . ?
C35_3 C36_3 C37_3 C38_3 1.2(4) . . . . ?
C36_3 C37_3 C38_3 C39_3 -1.7(5) . . . . ?
C37_3 C38_3 C39_3 C40_3 1.2(5) . . . . ?
C38_3 C39_3 C40_3 C35_3 -0.1(5) . . . . ?
C36_3 C35_3 C40_3 C39_3 -0.5(4) . . . . ?
C24_3 C35_3 C40_3 C39_3 177.2(2) . . . . ?
C1_4 N2_4 N3_4 C21_4 176.22(18) . . . . ?
N3_4 N2_4 C1_4 N1_4 175.60(18) . . . . ?
N3_4 N2_4 C1_4 C2_4 -9.1(4) . . . . ?
C4_4 N1_4 C1_4 N2_4 177.03(19) . . . . ?
C5_4 N1_4 C1_4 N2_4 2.0(3) . . . . ?
C4_4 N1_4 C1_4 C2_4 0.5(3) . . . . ?
C5_4 N1_4 C1_4 C2_4 -174.4(2) . . . . ?
N2_4 C1_4 C2_4 C3_4 -175.9(2) . . . . ?
N1_4 C1_4 C2_4 C3_4 -0.3(3) . . . . ?
N2_4 C1_4 C2_4 C6_4 2.5(4) . . . . ?
N1_4 C1_4 C2_4 C6_4 178.1(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.1(3) . . . . ?
C6_4 C2_4 C3_4 C4_4 -178.5(2) . . . . ?
C1_4 N1_4 C4_4 C3_4 -0.6(3) . . . . ?
C5_4 N1_4 C4_4 C3_4 174.3(2) . . . . ?
C1_4 N1_4 C4_4 C15_4 -179.4(2) . . . . ?
C5_4 N1_4 C4_4 C15_4 -4.6(4) . . . . ?
C2_4 C3_4 C4_4 N1_4 0.4(3) . . . . ?
C2_4 C3_4 C4_4 C15_4 179.2(2) . . . . ?
C1_4 C2_4 C6_4 C7_4 85.9(3) . . . . ?
C3_4 C2_4 C6_4 C7_4 -96.0(3) . . . . ?
C1_4 C2_4 C6_4 C11_4 -95.6(3) . . . . ?
C3_4 C2_4 C6_4 C11_4 82.5(3) . . . . ?
C11_4 C6_4 C7_4 C8_4 -1.2(3) . . . . ?
C2_4 C6_4 C7_4 C8_4 177.4(2) . . . . ?
C11_4 C6_4 C7_4 C12_4 178.3(2) . . . . ?
C2_4 C6_4 C7_4 C12_4 -3.1(3) . . . . ?
C6_4 C7_4 C8_4 C9_4 0.8(4) . . . . ?
C12_4 C7_4 C8_4 C9_4 -178.7(3) . . . . ?
C7_4 C8_4 C9_4 C10_4 0.2(4) . . . . ?
C7_4 C8_4 C9_4 C13_4 179.8(3) . . . . ?
C8_4 C9_4 C10_4 C11_4 -0.8(4) . . . . ?
C13_4 C9_4 C10_4 C11_4 179.5(3) . . . . ?
C9_4 C10_4 C11_4 C6_4 0.5(4) . . . . ?
C9_4 C10_4 C11_4 C14_4 -179.4(2) . . . . ?
C7_4 C6_4 C11_4 C10_4 0.5(3) . . . . ?
C2_4 C6_4 C11_4 C10_4 -178.0(2) . . . . ?
C7_4 C6_4 C11_4 C14_4 -179.5(2) . . . . ?
C2_4 C6_4 C11_4 C14_4 1.9(3) . . . . ?
N1_4 C4_4 C15_4 C20_4 -56.5(4) . . . . ?
C3_4 C4_4 C15_4 C20_4 124.9(3) . . . . ?
N1_4 C4_4 C15_4 C16_4 126.5(3) . . . . ?
C3_4 C4_4 C15_4 C16_4 -52.1(4) . . . . ?
C20_4 C15_4 C16_4 C17_4 -0.8(4) . . . . ?
C4_4 C15_4 C16_4 C17_4 176.3(3) . . . . ?
C15_4 C16_4 C17_4 C18_4 0.4(5) . . . . ?
C16_4 C17_4 C18_4 C19_4 0.5(5) . . . . ?
C17_4 C18_4 C19_4 C20_4 -0.9(5) . . . . ?
C16_4 C15_4 C20_4 C19_4 0.4(4) . . . . ?
C4_4 C15_4 C20_4 C19_4 -176.6(3) . . . . ?
C18_4 C19_4 C20_4 C15_4 0.5(5) . . . . ?
N2_4 N3_4 C21_4 N4_4 -178.88(19) . . . . ?
N2_4 N3_4 C21_4 C22_4 -2.8(4) . . . . ?
C24_4 N4_4 C21_4 N3_4 176.25(19) . . . . ?
C25_4 N4_4 C21_4 N3_4 -0.4(3) . . . . ?
C24_4 N4_4 C21_4 C22_4 -0.8(3) . . . . ?
C25_4 N4_4 C21_4 C22_4 -177.5(2) . . . . ?
N3_4 C21_4 C22_4 C23_4 -175.9(2) . . . . ?
N4_4 C21_4 C22_4 C23_4 0.4(3) . . . . ?
N3_4 C21_4 C22_4 C26_4 3.7(4) . . . . ?
N4_4 C21_4 C22_4 C26_4 -179.9(2) . . . . ?
C21_4 C22_4 C23_4 C24_4 0.1(3) . . . . ?
C26_4 C22_4 C23_4 C24_4 -179.6(2) . . . . ?
C21_4 N4_4 C24_4 C23_4 0.9(3) . . . . ?
C25_4 N4_4 C24_4 C23_4 177.3(2) . . . . ?
C21_4 N4_4 C24_4 C35_4 -177.9(2) . . . . ?
C25_4 N4_4 C24_4 C35_4 -1.4(4) . . . . ?
C22_4 C23_4 C24_4 N4_4 -0.6(3) . . . . ?
C22_4 C23_4 C24_4 C35_4 178.1(2) . . . . ?
C21_4 C22_4 C26_4 C27_4 -92.4(3) . . . . ?
C23_4 C22_4 C26_4 C27_4 87.2(3) . . . . ?
C21_4 C22_4 C26_4 C31_4 90.8(3) . . . . ?
C23_4 C22_4 C26_4 C31_4 -89.6(3) . . . . ?
C31_4 C26_4 C27_4 C28_4 3.4(3) . . . . ?
C22_4 C26_4 C27_4 C28_4 -173.4(2) . . . . ?
C31_4 C26_4 C27_4 C32_4 -174.5(2) . . . . ?
C22_4 C26_4 C27_4 C32_4 8.7(3) . . . . ?
C26_4 C27_4 C28_4 C29_4 -0.7(4) . . . . ?
C32_4 C27_4 C28_4 C29_4 177.2(2) . . . . ?
C27_4 C28_4 C29_4 C30_4 -2.5(4) . . . . ?
C27_4 C28_4 C29_4 C33_4 177.0(3) . . . . ?
C28_4 C29_4 C30_4 C31_4 3.0(4) . . . . ?
C33_4 C29_4 C30_4 C31_4 -176.4(2) . . . . ?
C29_4 C30_4 C31_4 C26_4 -0.3(3) . . . . ?
C29_4 C30_4 C31_4 C34_4 179.6(2) . . . . ?
C27_4 C26_4 C31_4 C30_4 -2.9(3) . . . . ?
C22_4 C26_4 C31_4 C30_4 173.86(19) . . . . ?
C27_4 C26_4 C31_4 C34_4 177.1(2) . . . . ?
C22_4 C26_4 C31_4 C34_4 -6.1(3) . . . . ?
N4_4 C24_4 C35_4 C40_4 -35.7(4) . . . . ?
C23_4 C24_4 C35_4 C40_4 145.8(3) . . . . ?
N4_4 C24_4 C35_4 C36_4 147.1(2) . . . . ?
C23_4 C24_4 C35_4 C36_4 -31.4(4) . . . . ?
C40_4 C35_4 C36_4 C37_4 0.3(4) . . . . ?
C24_4 C35_4 C36_4 C37_4 177.7(3) . . . . ?
C35_4 C36_4 C37_4 C38_4 -0.2(5) . . . . ?
C36_4 C37_4 C38_4 C39_4 -0.2(6) . . . . ?
C37_4 C38_4 C39_4 C40_4 0.5(7) . . . . ?
C38_4 C39_4 C40_4 C35_4 -0.3(6) . . . . ?
C36_4 C35_4 C40_4 C39_4 -0.1(5) . . . . ?
C24_4 C35_4 C40_4 C39_4 -177.3(3) . . . . ?

_refine_diff_density_max         0.252
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.055



