# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_160512r
_audit_block_doi                 10.5072/ccdc.csd.cc20gf0y
_database_code_depnum_ccdc_archive 'CCDC 1860899'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8SC03525C 2018
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-10-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C22 H18 N2'
_chemical_formula_moiety         'C22 H18 N2'
_chemical_formula_weight         310.40
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.652(9)
_cell_length_b                   14.111(19)
_cell_length_c                   15.379(19)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1661(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2442
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656.00
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_T_max  0.989

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            5451
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_full        24.75
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2651
_reflns_number_gt                1804
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1245
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         2651
_refine_ls_number_parameters     217
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0599P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6071(3) 0.22687(18) 0.24407(16) 0.0517(7) Uani 1.0 4 d . . .
N2 N 1.0223(4) 0.08965(19) -0.01658(18) 0.0584(8) Uani 1.0 4 d . . .
C1 C 0.9851(4) 0.3771(3) 0.2306(2) 0.0540(8) Uani 1.0 4 d . . .
C2 C 0.9476(5) 0.4480(3) 0.2872(3) 0.0659(10) Uani 1.0 4 d . . .
C3 C 0.7924(5) 0.4479(3) 0.3368(3) 0.0664(10) Uani 1.0 4 d . . .
C4 C 0.6716(4) 0.3764(3) 0.3271(2) 0.0575(9) Uani 1.0 4 d . . .
C5 C 0.7068(4) 0.3055(2) 0.26766(19) 0.0481(8) Uani 1.0 4 d . . .
C6 C 0.6960(4) 0.1762(2) 0.18028(19) 0.0448(8) Uani 1.0 4 d . . .
C7 C 0.6383(4) 0.0967(2) 0.1345(2) 0.0485(8) Uani 1.0 4 d . . .
C8 C 0.7394(4) 0.0601(2) 0.0678(2) 0.0480(8) Uani 1.0 4 d . . .
C9 C 0.9003(4) 0.1064(2) 0.0493(2) 0.0473(8) Uani 1.0 4 d . . .
C10 C 1.1526(5) 0.1552(3) -0.0073(3) 0.0648(10) Uani 1.0 4 d . . .
C11 C 1.1240(4) 0.2131(3) 0.0602(3) 0.0582(9) Uani 1.0 4 d . . .
C12 C 0.9619(4) 0.1840(2) 0.09791(19) 0.0453(8) Uani 1.0 4 d . . .
C13 C 0.8567(4) 0.2205(2) 0.16517(18) 0.0426(7) Uani 1.0 4 d . . .
C14 C 0.8642(4) 0.3026(2) 0.21935(18) 0.0462(8) Uani 1.0 4 d . . .
C15 C 0.4346(4) 0.2056(3) 0.2781(3) 0.0705(10) Uani 1.0 4 d . . .
C16 C 1.0146(5) 0.0209(3) -0.0870(3) 0.0858(12) Uani 1.0 4 d . . .
C17 C 0.6769(4) -0.0247(2) 0.0184(2) 0.0495(8) Uani 1.0 4 d . . .
C18 C 0.5387(4) -0.0163(3) -0.0382(3) 0.0625(10) Uani 1.0 4 d . . .
C19 C 0.4837(5) -0.0942(3) -0.0856(3) 0.0714(11) Uani 1.0 4 d . . .
C20 C 0.5650(4) -0.1798(3) -0.0775(3) 0.0652(10) Uani 1.0 4 d . . .
C21 C 0.6982(5) -0.1890(3) -0.0200(3) 0.0684(10) Uani 1.0 4 d . . .
C22 C 0.7548(4) -0.1122(3) 0.0270(3) 0.0615(9) Uani 1.0 4 d . . .
H1 H 1.0923 0.3766 0.1989 0.0612 Uiso 1.0 4 d . . .
H2 H 1.0284 0.4991 0.2932 0.0759 Uiso 1.0 4 d . . .
H3 H 0.7707 0.4983 0.3771 0.0763 Uiso 1.0 4 d . . .
H4 H 0.5669 0.3756 0.3606 0.0661 Uiso 1.0 4 d . . .
H7 H 0.5299 0.0678 0.1490 0.0540 Uiso 1.0 4 d . . .
H10 H 1.2513 0.1588 -0.0449 0.0767 Uiso 1.0 4 d . . .
H11 H 1.1979 0.2630 0.0797 0.0664 Uiso 1.0 4 d . . .
H15A H 0.4377 0.2076 0.3420 0.0797 Uiso 1.0 4 d . . .
H15B H 0.3996 0.1422 0.2589 0.0797 Uiso 1.0 4 d . . .
H15C H 0.3506 0.2522 0.2563 0.0797 Uiso 1.0 4 d . . .
H16A H 1.1112 0.0324 -0.1277 0.0990 Uiso 1.0 4 d . . .
H16B H 0.9026 0.0277 -0.1180 0.0990 Uiso 1.0 4 d . . .
H16C H 1.0238 -0.0429 -0.0629 0.0990 Uiso 1.0 4 d . . .
H18 H 0.4797 0.0425 -0.0443 0.0721 Uiso 1.0 4 d . . .
H19 H 0.3897 -0.0876 -0.1255 0.0820 Uiso 1.0 4 d . . .
H20 H 0.5269 -0.2324 -0.1111 0.0757 Uiso 1.0 4 d . . .
H21 H 0.7539 -0.2488 -0.0121 0.0795 Uiso 1.0 4 d . . .
H22 H 0.8491 -0.1194 0.0669 0.0703 Uiso 1.0 4 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C5 1.394(4) yes . .
N1 C6 1.391(4) yes . .
N1 C15 1.452(5) yes . .
N2 C9 1.398(5) yes . .
N2 C10 1.367(5) yes . .
N2 C16 1.455(6) yes . .
C1 C2 1.356(5) yes . .
C1 C14 1.411(5) yes . .
C2 C3 1.411(6) yes . .
C3 C4 1.377(5) yes . .
C4 C5 1.382(5) yes . .
C5 C14 1.415(5) yes . .
C6 C7 1.397(5) yes . .
C6 C13 1.399(4) yes . .
C7 C8 1.384(5) yes . .
C8 C9 1.422(5) yes . .
C8 C17 1.497(5) yes . .
C9 C12 1.408(5) yes . .
C10 C11 1.339(5) yes . .
C11 C12 1.429(5) yes . .
C12 C13 1.408(4) yes . .
C13 C14 1.428(5) yes . .
C17 C18 1.375(5) yes . .
C17 C22 1.378(5) yes . .
C18 C19 1.384(6) yes . .
C19 C20 1.365(6) yes . .
C20 C21 1.356(5) yes . .
C21 C22 1.373(5) yes . .
C1 H1 0.955(4) no . .
C2 H2 0.954(4) no . .
C3 H3 0.957(4) no . .
C4 H4 0.952(4) no . .
C7 H7 0.951(3) no . .
C10 H10 0.953(4) no . .
C11 H11 0.951(4) no . .
C15 H15A 0.983(4) no . .
C15 H15B 0.980(4) no . .
C15 H15C 0.979(4) no . .
C16 H16A 0.982(4) no . .
C16 H16B 0.985(4) no . .
C16 H16C 0.976(5) no . .
C18 H18 0.950(4) no . .
C19 H19 0.949(4) no . .
C20 H20 0.951(4) no . .
C21 H21 0.952(4) no . .
C22 H22 0.952(4) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C5 N1 C6 108.9(3) yes . . .
C5 N1 C15 124.6(3) yes . . .
C6 N1 C15 126.3(3) yes . . .
C9 N2 C10 107.3(3) yes . . .
C9 N2 C16 128.7(3) yes . . .
C10 N2 C16 123.9(3) yes . . .
C2 C1 C14 119.3(3) yes . . .
C1 C2 C3 121.6(4) yes . . .
C2 C3 C4 120.5(4) yes . . .
C3 C4 C5 118.1(3) yes . . .
N1 C5 C4 129.9(3) yes . . .
N1 C5 C14 107.8(3) yes . . .
C4 C5 C14 122.3(3) yes . . .
N1 C6 C7 127.9(3) yes . . .
N1 C6 C13 108.5(3) yes . . .
C7 C6 C13 123.6(3) yes . . .
C6 C7 C8 119.8(3) yes . . .
C7 C8 C9 117.5(3) yes . . .
C7 C8 C17 119.7(3) yes . . .
C9 C8 C17 122.8(3) yes . . .
N2 C9 C8 130.2(3) yes . . .
N2 C9 C12 107.0(3) yes . . .
C8 C9 C12 122.8(3) yes . . .
N2 C10 C11 112.0(3) yes . . .
C10 C11 C12 106.3(3) yes . . .
C9 C12 C11 107.4(3) yes . . .
C9 C12 C13 118.9(3) yes . . .
C11 C12 C13 133.6(3) yes . . .
C6 C13 C12 117.5(3) yes . . .
C6 C13 C14 107.5(3) yes . . .
C12 C13 C14 134.6(3) yes . . .
C1 C14 C5 118.1(3) yes . . .
C1 C14 C13 134.6(3) yes . . .
C5 C14 C13 107.2(3) yes . . .
C8 C17 C18 119.9(3) yes . . .
C8 C17 C22 122.0(3) yes . . .
C18 C17 C22 118.1(3) yes . . .
C17 C18 C19 119.9(4) yes . . .
C18 C19 C20 121.0(4) yes . . .
C19 C20 C21 119.2(4) yes . . .
C20 C21 C22 120.3(4) yes . . .
C17 C22 C21 121.4(3) yes . . .
C2 C1 H1 121.0(4) no . . .
C14 C1 H1 119.7(3) no . . .
C1 C2 H2 118.9(4) no . . .
C3 C2 H2 119.6(4) no . . .
C2 C3 H3 119.7(4) no . . .
C4 C3 H3 119.8(4) no . . .
C3 C4 H4 121.0(4) no . . .
C5 C4 H4 120.9(4) no . . .
C6 C7 H7 120.1(3) no . . .
C8 C7 H7 120.2(3) no . . .
N2 C10 H10 123.4(4) no . . .
C11 C10 H10 124.5(4) no . . .
C10 C11 H11 126.8(4) no . . .
C12 C11 H11 126.9(4) no . . .
N1 C15 H15A 109.4(3) no . . .
N1 C15 H15B 109.2(3) no . . .
N1 C15 H15C 109.6(4) no . . .
H15A C15 H15B 109.5(4) no . . .
H15A C15 H15C 109.8(4) no . . .
H15B C15 H15C 109.4(4) no . . .
N2 C16 H16A 109.5(4) no . . .
N2 C16 H16B 109.3(4) no . . .
N2 C16 H16C 109.2(4) no . . .
H16A C16 H16B 109.4(4) no . . .
H16A C16 H16C 109.8(4) no . . .
H16B C16 H16C 109.6(4) no . . .
C17 C18 H18 120.2(4) no . . .
C19 C18 H18 119.8(4) no . . .
C18 C19 H19 119.5(4) no . . .
C20 C19 H19 119.5(4) no . . .
C19 C20 H20 120.1(4) no . . .
C21 C20 H20 120.7(4) no . . .
C20 C21 H21 120.3(4) no . . .
C22 C21 H21 119.4(4) no . . .
C17 C22 H22 119.0(4) no . . .
C21 C22 H22 119.7(4) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N1 C6 C7 -175.4(3) no . . . .
C5 N1 C6 C13 2.2(3) no . . . .
C6 N1 C5 C4 179.1(3) no . . . .
C6 N1 C5 C14 -1.7(3) no . . . .
C15 N1 C5 C4 2.1(5) no . . . .
C15 N1 C5 C14 -178.7(3) no . . . .
C15 N1 C6 C7 1.5(5) no . . . .
C15 N1 C6 C13 179.1(3) no . . . .
C9 N2 C10 C11 0.2(4) no . . . .
C10 N2 C9 C8 178.5(3) no . . . .
C10 N2 C9 C12 0.2(4) no . . . .
C16 N2 C9 C8 2.1(6) no . . . .
C16 N2 C9 C12 -176.1(3) no . . . .
C16 N2 C10 C11 176.7(3) no . . . .
C2 C1 C14 C5 0.4(5) no . . . .
C2 C1 C14 C13 177.4(3) no . . . .
C14 C1 C2 C3 1.6(5) no . . . .
C1 C2 C3 C4 -1.8(6) no . . . .
C2 C3 C4 C5 -0.1(5) no . . . .
C3 C4 C5 N1 -178.6(3) no . . . .
C3 C4 C5 C14 2.2(5) no . . . .
N1 C5 C14 C1 178.3(3) no . . . .
N1 C5 C14 C13 0.5(3) no . . . .
C4 C5 C14 C1 -2.4(5) no . . . .
C4 C5 C14 C13 179.8(3) no . . . .
N1 C6 C7 C8 174.6(3) no . . . .
N1 C6 C13 C12 -175.5(2) no . . . .
N1 C6 C13 C14 -1.9(3) no . . . .
C7 C6 C13 C12 2.2(4) no . . . .
C7 C6 C13 C14 175.9(3) no . . . .
C13 C6 C7 C8 -2.7(5) no . . . .
C6 C7 C8 C9 0.2(4) no . . . .
C6 C7 C8 C17 -179.6(3) no . . . .
C7 C8 C9 N2 -175.5(3) no . . . .
C7 C8 C9 C12 2.6(5) no . . . .
C7 C8 C17 C18 71.4(4) no . . . .
C7 C8 C17 C22 -109.2(4) no . . . .
C9 C8 C17 C18 -108.4(4) no . . . .
C9 C8 C17 C22 71.0(4) no . . . .
C17 C8 C9 N2 4.4(5) no . . . .
C17 C8 C9 C12 -177.6(3) no . . . .
N2 C9 C12 C11 -0.5(3) no . . . .
N2 C9 C12 C13 175.4(3) no . . . .
C8 C9 C12 C11 -178.9(3) no . . . .
C8 C9 C12 C13 -3.0(5) no . . . .
N2 C10 C11 C12 -0.5(4) no . . . .
C10 C11 C12 C9 0.6(4) no . . . .
C10 C11 C12 C13 -174.5(3) no . . . .
C9 C12 C13 C6 0.6(4) no . . . .
C9 C12 C13 C14 -170.9(3) no . . . .
C11 C12 C13 C6 175.2(3) no . . . .
C11 C12 C13 C14 3.7(6) no . . . .
C6 C13 C14 C1 -176.4(3) no . . . .
C6 C13 C14 C5 0.8(3) no . . . .
C12 C13 C14 C1 -4.4(6) no . . . .
C12 C13 C14 C5 172.9(3) no . . . .
C8 C17 C18 C19 178.3(3) no . . . .
C8 C17 C22 C21 -178.7(3) no . . . .
C18 C17 C22 C21 0.7(5) no . . . .
C22 C17 C18 C19 -1.1(5) no . . . .
C17 C18 C19 C20 -0.2(5) no . . . .
C18 C19 C20 C21 2.0(5) no . . . .
C19 C20 C21 C22 -2.4(5) no . . . .
C20 C21 C22 C17 1.1(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C1 3.592(5) no . .
N1 C12 3.576(5) no . .
N2 C13 3.582(5) no . .
N2 C17 3.143(5) no . .
N2 C22 3.571(6) no . .
C1 C4 2.821(5) no . .
C1 C12 3.409(6) no . .
C2 C5 2.744(6) no . .
C3 C14 2.787(6) no . .
C4 C15 3.109(6) no . .
C6 C9 2.733(5) no . .
C7 C12 2.823(5) no . .
C7 C15 3.110(6) no . .
C7 C18 3.190(6) no . .
C7 C22 3.496(6) no . .
C8 C13 2.858(5) no . .
C8 C16 3.227(6) no . .
C9 C18 3.531(6) no . .
C9 C22 3.297(6) no . .
C11 C14 3.397(5) no . .
C16 C17 3.118(6) no . .
C16 C22 3.250(6) no . .
C17 C20 2.774(6) no . .
C18 C21 2.740(6) no . .
C19 C22 2.715(6) no . .
C1 C18 3.575(6) no . 2_555
C2 C9 3.559(6) no . 3_755
C5 C20 3.445(6) no . 4_655
C6 C10 3.585(6) no . 2_455
C9 C2 3.559(6) no . 3_745
C10 C6 3.585(6) no . 2_555
C10 C12 3.563(6) no . 2_555
C10 C13 3.378(6) no . 2_555
C12 C10 3.563(6) no . 2_455
C13 C10 3.378(6) no . 2_455
C18 C1 3.575(6) no . 2_455
C20 C5 3.445(6) no . 4_654
N1 H4 2.777(4) no . .
N1 H7 2.742(4) no . .
N2 H11 3.159(4) no . .
N2 H22 3.479(5) no . .
C1 H3 3.269(4) no . .
C1 H11 3.261(4) no . .
C2 H4 3.287(5) no . .
C3 H1 3.282(5) no . .
C4 H2 3.275(5) no . .
C4 H15A 2.988(5) no . .
C4 H15C 3.207(4) no . .
C5 H1 3.290(5) no . .
C5 H3 3.236(5) no . .
C5 H15A 2.730(4) no . .
C5 H15B 3.295(5) no . .
C5 H15C 2.833(5) no . .
C6 H15A 3.207(4) no . .
C6 H15B 2.614(4) no . .
C6 H15C 3.083(4) no . .
C7 H15B 2.721(4) no . .
C7 H18 3.101(5) no . .
C8 H16B 3.152(5) no . .
C8 H16C 3.300(4) no . .
C8 H18 2.643(4) no . .
C8 H22 2.668(5) no . .
C9 H7 3.268(5) no . .
C9 H10 3.140(4) no . .
C9 H11 3.207(4) no . .
C9 H16A 3.333(5) no . .
C9 H16B 2.802(5) no . .
C9 H16C 2.882(4) no . .
C9 H22 3.220(6) no . .
C10 H16A 2.556(5) no . .
C10 H16B 3.129(4) no . .
C10 H16C 3.084(5) no . .
C11 H1 3.152(5) no . .
C12 H1 3.285(5) no . .
C12 H10 3.139(4) no . .
C13 H1 2.893(4) no . .
C13 H7 3.310(4) no . .
C13 H11 2.984(4) no . .
C14 H2 3.250(5) no . .
C14 H4 3.310(4) no . .
C14 H11 3.383(4) no . .
C15 H4 2.897(5) no . .
C15 H7 2.872(5) no . .
C16 H10 2.736(5) no . .
C16 H22 3.335(5) no . .
C17 H7 2.648(4) no . .
C17 H16B 2.815(4) no . .
C17 H16C 2.945(5) no . .
C17 H19 3.242(4) no . .
C17 H21 3.250(5) no . .
C18 H7 3.116(5) no . .
C18 H16B 3.106(5) no . .
C18 H20 3.250(6) no . .
C18 H22 3.220(4) no . .
C19 H21 3.212(5) no . .
C20 H18 3.245(6) no . .
C20 H22 3.222(5) no . .
C21 H16C 3.301(5) no . .
C21 H19 3.203(5) no . .
C22 H7 3.598(5) no . .
C22 H16B 3.185(5) no . .
C22 H16C 2.666(4) no . .
C22 H18 3.226(5) no . .
C22 H20 3.229(4) no . .
H1 H2 2.309(2) no . .
H1 H11 2.566(3) no . .
H2 H3 2.356(3) no . .
H3 H4 2.343(3) no . .
H4 H15A 2.585(3) no . .
H4 H15C 2.888(3) no . .
H7 H15B 2.2237(18) no . .
H7 H15C 3.373(3) no . .
H7 H18 3.019(4) no . .
H10 H11 2.449(3) no . .
H10 H16A 2.440(2) no . .
H10 H16B 3.436(3) no . .
H10 H16C 3.347(4) no . .
H16B H18 3.435(4) no . .
H16B H22 3.543(4) no . .
H16C H22 2.634(3) no . .
H18 H19 2.324(3) no . .
H19 H20 2.308(3) no . .
H20 H21 2.322(2) no . .
H21 H22 2.311(3) no . .
N1 H20 3.579(4) no . 4_655
N2 H3 2.962(4) no . 3_745
N2 H11 3.381(4) no . 2_455
N2 H18 3.588(5) no . 1_655
C1 H10 3.408(5) no . 2_455
C1 H15C 3.329(5) no . 1_655
C1 H16A 3.510(5) no . 2_455
C1 H18 3.082(5) no . 2_555
C1 H19 3.459(5) no . 2_555
C1 H20 3.178(5) no . 4_655
C1 H22 3.363(5) no . 3_755
C2 H16A 3.566(5) no . 2_455
C2 H19 3.202(5) no . 2_555
C2 H20 3.427(6) no . 4_655
C2 H22 2.892(5) no . 3_755
C3 H7 2.999(5) no . 3_655
C3 H15B 3.440(5) no . 3_655
C3 H16A 3.512(6) no . 2_455
C3 H20 3.435(5) no . 4_655
C3 H22 3.259(5) no . 3_755
C4 H7 3.132(5) no . 3_655
C4 H16A 3.358(5) no . 2_455
C4 H20 3.218(5) no . 4_655
C4 H21 3.112(5) no . 4_655
C5 H10 3.480(5) no . 2_455
C5 H16A 3.225(4) no . 2_455
C5 H20 2.948(4) no . 4_655
C5 H21 3.494(5) no . 4_655
C6 H2 3.295(4) no . 3_745
C6 H10 3.152(4) no . 2_455
C7 H2 3.104(4) no . 3_745
C7 H3 3.429(5) no . 3_645
C7 H4 3.493(5) no . 3_645
C8 H2 2.910(4) no . 3_745
C8 H11 3.388(5) no . 2_455
C9 H2 2.907(4) no . 3_745
C9 H3 3.154(4) no . 3_745
C9 H10 3.505(6) no . 2_455
C9 H11 3.120(4) no . 2_455
C10 H3 3.042(5) no . 3_745
C10 H18 3.019(5) no . 1_655
C11 H3 3.282(5) no . 3_745
C11 H10 3.385(5) no . 2_455
C11 H15C 3.522(5) no . 1_655
C12 H2 3.101(5) no . 3_745
C12 H3 3.348(5) no . 3_745
C12 H10 2.860(4) no . 2_455
C12 H11 3.479(4) no . 2_455
C13 H2 3.308(5) no . 3_745
C13 H10 2.640(4) no . 2_455
C13 H20 3.558(5) no . 4_655
C14 H10 2.871(5) no . 2_455
C14 H16A 3.340(4) no . 2_455
C14 H18 3.578(5) no . 2_555
C14 H20 2.911(4) no . 4_655
C15 H16C 3.370(5) no . 4_655
C15 H19 3.336(5) no . 4_555
C16 H15A 3.424(6) no . 4_654
C16 H15B 3.368(5) no . 4_654
C16 H19 3.306(5) no . 1_655
C17 H4 2.987(4) no . 3_645
C18 H1 3.187(5) no . 2_455
C18 H3 3.433(5) no . 3_645
C18 H4 3.231(5) no . 3_645
C18 H10 3.309(5) no . 1_455
C19 H2 3.479(6) no . 2_455
C19 H4 3.508(6) no . 3_645
C19 H16A 3.425(5) no . 1_455
C19 H21 3.204(5) no . 2_445
C20 H4 3.571(6) no . 3_645
C20 H21 2.929(5) no . 2_445
C20 H22 3.285(5) no . 2_445
C21 H4 3.310(5) no . 3_645
C21 H15A 3.272(5) no . 3_645
C21 H15A 3.512(5) no . 4_654
C21 H20 3.409(5) no . 2_545
C21 H21 3.546(6) no . 2_445
C22 H2 3.588(5) no . 3_745
C22 H4 3.013(5) no . 3_645
C22 H15A 3.563(5) no . 3_645
C22 H20 3.289(5) no . 2_545
H1 C18 3.187(5) no . 2_555
H1 H10 3.559(3) no . 2_455
H1 H15C 2.787(3) no . 1_655
H1 H16B 3.002(3) no . 2_555
H1 H18 2.774(3) no . 2_555
H1 H19 3.540(4) no . 2_555
H2 C6 3.295(4) no . 3_755
H2 C7 3.104(4) no . 3_755
H2 C8 2.910(4) no . 3_755
H2 C9 2.907(4) no . 3_755
H2 C12 3.101(5) no . 3_755
H2 C13 3.308(5) no . 3_755
H2 C19 3.479(6) no . 2_555
H2 C22 3.588(5) no . 3_755
H2 H19 3.055(3) no . 2_555
H2 H22 2.882(3) no . 3_755
H3 N2 2.962(4) no . 3_755
H3 C7 3.429(5) no . 3_655
H3 C9 3.154(4) no . 3_755
H3 C10 3.042(5) no . 3_755
H3 C11 3.282(5) no . 3_755
H3 C12 3.348(5) no . 3_755
H3 C18 3.433(5) no . 3_655
H3 H7 2.533(3) no . 3_655
H3 H10 3.438(4) no . 3_755
H3 H15B 3.193(3) no . 3_655
H3 H16C 3.313(4) no . 3_755
H3 H18 3.267(3) no . 3_655
H3 H22 3.458(3) no . 3_755
H4 C7 3.493(5) no . 3_655
H4 C17 2.987(4) no . 3_655
H4 C18 3.231(5) no . 3_655
H4 C19 3.508(6) no . 3_655
H4 C20 3.571(6) no . 3_655
H4 C21 3.310(5) no . 3_655
H4 C22 3.013(5) no . 3_655
H4 H7 2.816(4) no . 3_655
H4 H21 2.986(3) no . 4_655
H4 H22 3.374(4) no . 3_655
H7 C3 2.999(5) no . 3_645
H7 C4 3.132(5) no . 3_645
H7 H3 2.533(3) no . 3_645
H7 H4 2.816(4) no . 3_645
H10 C1 3.408(5) no . 2_555
H10 C5 3.480(5) no . 2_555
H10 C6 3.152(4) no . 2_555
H10 C9 3.505(6) no . 2_555
H10 C11 3.385(5) no . 2_555
H10 C12 2.860(4) no . 2_555
H10 C13 2.640(4) no . 2_555
H10 C14 2.871(5) no . 2_555
H10 C18 3.309(5) no . 1_655
H10 H1 3.559(3) no . 2_555
H10 H3 3.438(4) no . 3_745
H10 H18 2.397(3) no . 1_655
H11 N2 3.381(4) no . 2_555
H11 C8 3.388(5) no . 2_555
H11 C9 3.120(4) no . 2_555
H11 C12 3.479(4) no . 2_555
H11 H15B 3.589(3) no . 1_655
H11 H15C 2.961(4) no . 1_655
H11 H16B 3.395(4) no . 2_555
H11 H18 3.258(4) no . 2_555
H15A C16 3.424(6) no . 4_655
H15A C21 3.272(5) no . 3_655
H15A C21 3.512(5) no . 4_655
H15A C22 3.563(5) no . 3_655
H15A H16A 3.439(5) no . 4_655
H15A H16B 3.591(5) no . 4_655
H15A H16C 2.762(3) no . 4_655
H15A H19 3.065(3) no . 4_555
H15A H21 3.061(3) no . 3_655
H15A H21 3.309(3) no . 4_655
H15A H22 3.570(3) no . 3_655
H15B C3 3.440(5) no . 3_645
H15B C16 3.368(5) no . 4_655
H15B H3 3.193(3) no . 3_645
H15B H11 3.589(3) no . 1_455
H15B H16A 3.020(3) no . 4_655
H15B H16B 3.410(3) no . 4_655
H15B H16C 3.134(3) no . 4_655
H15B H19 2.943(3) no . 4_555
H15C C1 3.329(5) no . 1_455
H15C C11 3.522(5) no . 1_455
H15C H1 2.787(3) no . 1_455
H15C H11 2.961(4) no . 1_455
H15C H19 3.476(3) no . 4_555
H15C H20 3.546(4) no . 4_555
H16A C1 3.510(5) no . 2_555
H16A C2 3.566(5) no . 2_555
H16A C3 3.512(6) no . 2_555
H16A C4 3.358(5) no . 2_555
H16A C5 3.225(4) no . 2_555
H16A C14 3.340(4) no . 2_555
H16A C19 3.425(5) no . 1_655
H16A H15A 3.439(5) no . 4_654
H16A H15B 3.020(3) no . 4_654
H16A H18 3.101(3) no . 1_655
H16A H19 2.721(3) no . 1_655
H16B H1 3.002(3) no . 2_455
H16B H11 3.395(4) no . 2_455
H16B H15A 3.591(5) no . 4_654
H16B H15B 3.410(3) no . 4_654
H16C C15 3.370(5) no . 4_654
H16C H3 3.313(4) no . 3_745
H16C H15A 2.762(3) no . 4_654
H16C H15B 3.134(3) no . 4_654
H16C H19 3.027(3) no . 1_655
H18 N2 3.588(5) no . 1_455
H18 C1 3.082(5) no . 2_455
H18 C10 3.019(5) no . 1_455
H18 C14 3.578(5) no . 2_455
H18 H1 2.774(3) no . 2_455
H18 H3 3.267(3) no . 3_645
H18 H10 2.397(3) no . 1_455
H18 H11 3.258(4) no . 2_455
H18 H16A 3.101(3) no . 1_455
H19 C1 3.459(5) no . 2_455
H19 C2 3.202(5) no . 2_455
H19 C15 3.336(5) no . 4_554
H19 C16 3.306(5) no . 1_455
H19 H1 3.540(4) no . 2_455
H19 H2 3.055(3) no . 2_455
H19 H15A 3.065(3) no . 4_554
H19 H15B 2.943(3) no . 4_554
H19 H15C 3.476(3) no . 4_554
H19 H16A 2.721(3) no . 1_455
H19 H16C 3.027(3) no . 1_455
H19 H21 3.300(3) no . 2_445
H20 N1 3.579(4) no . 4_654
H20 C1 3.178(5) no . 4_654
H20 C2 3.427(6) no . 4_654
H20 C3 3.435(5) no . 4_654
H20 C4 3.218(5) no . 4_654
H20 C5 2.948(4) no . 4_654
H20 C13 3.558(5) no . 4_654
H20 C14 2.911(4) no . 4_654
H20 C21 3.409(5) no . 2_445
H20 C22 3.289(5) no . 2_445
H20 H15C 3.546(4) no . 4_554
H20 H21 2.833(3) no . 2_445
H20 H22 2.587(3) no . 2_445
H21 C4 3.112(5) no . 4_654
H21 C5 3.494(5) no . 4_654
H21 C19 3.204(5) no . 2_545
H21 C20 2.929(5) no . 2_545
H21 C21 3.546(6) no . 2_545
H21 H4 2.986(3) no . 4_654
H21 H15A 3.061(3) no . 3_645
H21 H15A 3.309(3) no . 4_654
H21 H19 3.300(3) no . 2_545
H21 H20 2.833(3) no . 2_545
H22 C1 3.363(5) no . 3_745
H22 C2 2.892(5) no . 3_745
H22 C3 3.259(5) no . 3_745
H22 C20 3.285(5) no . 2_545
H22 H2 2.882(3) no . 3_745
H22 H3 3.458(3) no . 3_745
H22 H4 3.374(4) no . 3_645
H22 H15A 3.570(3) no . 3_645
H22 H20 2.587(3) no . 2_545

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        6aF-Me2
####################################################################### 
# 
# 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_160520r
_audit_block_doi                 10.5072/ccdc.csd.cc20gf20
_database_code_depnum_ccdc_archive 'CCDC 1860901'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8SC03525C 2018
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-10-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C22 H18 N2'
_chemical_formula_moiety         'C22 H18 N2'
_chemical_formula_weight         310.40
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 1/2+X,1/2-Y,+Z
4 -X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.252(6)
_cell_length_b                   5.704(2)
_cell_length_c                   42.601(19)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3220(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4765
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.30
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312.00
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  0.996

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            15881
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4996
_reflns_number_gt                3665
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.2052
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4996
_refine_ls_number_parameters     425
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1196P)²+0.9057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.014
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2942(3) 0.1899(6) -0.22873(9) 0.0434(10) Uani 1.0 4 d . . .
N2 N 0.4761(3) 0.8310(6) -0.27583(9) 0.0399(9) Uani 1.0 4 d . . .
N3 N 0.0635(3) 0.8016(7) 0.03141(10) 0.0462(11) Uani 1.0 4 d . . .
N4 N 0.2522(3) 0.1725(6) 0.07930(9) 0.0394(9) Uani 1.0 4 d . . .
C1 C 0.2910(4) 0.3821(8) -0.30848(11) 0.0441(12) Uani 1.0 4 d . . .
C2 C 0.2286(4) 0.2216(8) -0.32261(12) 0.0430(12) Uani 1.0 4 d . . .
C3 C 0.1865(4) 0.0360(8) -0.30578(13) 0.0470(12) Uani 1.0 4 d . . .
C4 C 0.2037(4) 0.0118(7) -0.27416(13) 0.0447(13) Uani 1.0 4 d . . .
C5 C 0.2673(4) 0.1771(7) -0.25966(11) 0.0399(11) Uani 1.0 4 d . . .
C6 C 0.3591(4) 0.3757(8) -0.22493(12) 0.0443(12) Uani 1.0 4 d . . .
C7 C 0.4045(4) 0.4434(9) -0.19641(12) 0.0490(12) Uani 1.0 4 d . . .
C8 C 0.4705(4) 0.6329(9) -0.19581(11) 0.0476(13) Uani 1.0 4 d . . .
C9 C 0.4888(4) 0.7536(8) -0.22438(12) 0.0420(12) Uani 1.0 4 d . . .
C10 C 0.5502(4) 0.9520(8) -0.23202(13) 0.0497(12) Uani 1.0 4 d . . .
C11 C 0.5410(4) 0.9912(8) -0.26285(13) 0.0466(12) Uani 1.0 4 d . . .
C12 C 0.4422(4) 0.6829(7) -0.25267(10) 0.0363(10) Uani 1.0 4 d . . .
C13 C 0.3736(4) 0.4895(7) -0.25363(10) 0.0351(10) Uani 1.0 4 d . . .
C14 C 0.3140(3) 0.3655(7) -0.27644(11) 0.0363(11) Uani 1.0 4 d . . .
C15 C 0.2571(5) 0.0359(9) -0.20410(14) 0.0598(15) Uani 1.0 4 d . . .
C16 C 0.4525(4) 0.8277(8) -0.30921(11) 0.0477(12) Uani 1.0 4 d . . .
C17 C 0.5211(4) 0.6957(10) -0.16601(13) 0.0555(14) Uani 1.0 4 d . . .
C18 C 0.6177(9) 0.8327(19) -0.1653(3) 0.062(3) Uiso 0.5000 4 d . . .
C19 C 0.6628(13) 0.893(3) -0.1359(4) 0.093(5) Uiso 0.5000 4 d . . .
C20 C 0.6193(6) 0.8046(14) -0.10927(18) 0.093(3) Uani 1.0 4 d . . .
C21 C 0.5244(11) 0.713(3) -0.1078(4) 0.084(4) Uiso 0.5000 4 d . . .
C22 C 0.4770(10) 0.669(2) -0.1368(3) 0.066(3) Uiso 0.5000 4 d . . .
C23 C 0.6084(9) 0.5462(19) -0.1192(3) 0.061(3) Uiso 0.5000 4 d . . .
C24 C 0.5569(9) 0.4938(17) -0.1473(3) 0.055(3) Uiso 0.5000 4 d . . .
C25 C 0.5372(9) 0.9060(18) -0.1569(3) 0.052(3) Uiso 0.5000 4 d . . .
C26 C 0.5860(12) 0.967(3) -0.1302(4) 0.083(4) Uiso 0.5000 4 d . . .
C27 C 0.0703(4) 0.6254(8) 0.11193(12) 0.0451(12) Uani 1.0 4 d . . .
C28 C 0.0098(4) 0.7922(8) 0.12636(15) 0.0545(14) Uani 1.0 4 d . . .
C29 C -0.0348(4) 0.9682(9) 0.10926(14) 0.0507(14) Uani 1.0 4 d . . .
C30 C -0.0187(4) 0.9864(8) 0.07708(15) 0.0544(15) Uani 1.0 4 d . . .
C31 C 0.0397(4) 0.8190(8) 0.06299(12) 0.0453(13) Uani 1.0 4 d . . .
C32 C 0.1277(4) 0.6116(7) 0.02724(11) 0.0386(10) Uani 1.0 4 d . . .
C33 C 0.1691(4) 0.5403(9) -0.00111(13) 0.0508(13) Uani 1.0 4 d . . .
C34 C 0.2369(4) 0.3520(10) -0.00145(13) 0.0523(13) Uani 1.0 4 d . . .
C35 C 0.2581(4) 0.2376(8) 0.02711(13) 0.0433(12) Uani 1.0 4 d . . .
C36 C 0.3219(4) 0.0430(9) 0.03450(14) 0.0521(13) Uani 1.0 4 d . . .
C37 C 0.3167(4) 0.0092(8) 0.06588(13) 0.0486(13) Uani 1.0 4 d . . .
C38 C 0.2146(4) 0.3154(7) 0.05541(12) 0.0380(11) Uani 1.0 4 d . . .
C39 C 0.1470(4) 0.5066(7) 0.05685(11) 0.0411(12) Uani 1.0 4 d . . .
C40 C 0.0882(4) 0.6384(7) 0.07961(11) 0.0395(11) Uani 1.0 4 d . . .
C41 C 0.0241(5) 0.9515(9) 0.00706(13) 0.0584(15) Uani 1.0 4 d . . .
C42 C 0.2291(4) 0.1797(9) 0.11226(12) 0.0499(13) Uani 1.0 4 d . . .
C43 C 0.2823(5) 0.2722(12) -0.03194(14) 0.0649(16) Uani 1.0 4 d . . .
C44 C 0.3210(8) 0.4864(16) -0.0509(3) 0.050(3) Uiso 0.5000 4 d . . .
C45 C 0.3633(10) 0.421(2) -0.0793(3) 0.065(3) Uiso 0.5000 4 d . . .
C46 C 0.3660(6) 0.1289(19) -0.08904(17) 0.122(4) Uani 1.0 4 d . . .
C47 C 0.3369(11) 0.016(3) -0.0685(4) 0.075(4) Uiso 0.5000 4 d . . .
C48 C 0.2922(10) 0.071(3) -0.0392(3) 0.067(3) Uiso 0.5000 4 d . . .
C49 C 0.4202(10) 0.089(2) -0.0638(3) 0.064(3) Uiso 0.5000 4 d . . .
C50 C 0.3815(8) 0.1649(18) -0.0355(3) 0.054(3) Uiso 0.5000 4 d . . .
C51 C 0.2204(9) 0.2162(18) -0.0597(3) 0.057(3) Uiso 0.5000 4 d . . .
C52 C 0.2596(10) 0.135(2) -0.0887(3) 0.068(3) Uiso 0.5000 4 d . . .
H1 H 0.3189 0.5062 -0.3206 0.0529 Uiso 1.0 4 calc R . .
H2 H 0.2139 0.2372 -0.3443 0.0515 Uiso 1.0 4 calc R . .
H3 H 0.1453 -0.0752 -0.3164 0.0564 Uiso 1.0 4 calc R . .
H4 H 0.1738 -0.1119 -0.2625 0.0537 Uiso 1.0 4 calc R . .
H7 H 0.3900 0.3598 -0.1777 0.0589 Uiso 1.0 4 calc R . .
H10 H 0.5903 1.0399 -0.2178 0.0596 Uiso 1.0 4 calc R . .
H11 H 0.5745 1.1122 -0.2741 0.0559 Uiso 1.0 4 calc R . .
H15A H 0.1917 -0.0294 -0.2103 0.0718 Uiso 1.0 4 calc R . .
H15B H 0.2493 0.1252 -0.1846 0.0718 Uiso 1.0 4 calc R . .
H15C H 0.3053 -0.0920 -0.2008 0.0718 Uiso 1.0 4 calc R . .
H16A H 0.4525 0.6655 -0.3168 0.0572 Uiso 1.0 4 calc R . .
H16B H 0.5033 0.9183 -0.3207 0.0572 Uiso 1.0 4 calc R . .
H16C H 0.3857 0.8973 -0.3126 0.0572 Uiso 1.0 4 calc R . .
H27 H 0.0995 0.5027 0.1240 0.0541 Uiso 1.0 4 calc R . .
H28 H -0.0008 0.7846 0.1484 0.0654 Uiso 1.0 4 calc R . .
H29 H -0.0772 1.0786 0.1195 0.0608 Uiso 1.0 4 calc R . .
H30 H -0.0474 1.1110 0.0653 0.0653 Uiso 1.0 4 calc R . .
H33 H 0.1516 0.6182 -0.0200 0.0610 Uiso 1.0 4 calc R . .
H36 H 0.3607 -0.0462 0.0200 0.0626 Uiso 1.0 4 calc R . .
H37 H 0.3521 -0.1090 0.0771 0.0583 Uiso 1.0 4 calc R . .
H41A H 0.0687 1.0871 0.0044 0.0701 Uiso 1.0 4 calc R . .
H41B H -0.0435 1.0054 0.0129 0.0701 Uiso 1.0 4 calc R . .
H41C H 0.0204 0.8637 -0.0127 0.0701 Uiso 1.0 4 calc R . .
H42A H 0.2459 0.3349 0.1206 0.0599 Uiso 1.0 4 calc R . .
H42B H 0.2687 0.0600 0.1233 0.0599 Uiso 1.0 4 calc R . .
H42C H 0.1570 0.1491 0.1153 0.0599 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C5 1.367(6) yes . .
N1 C6 1.374(6) yes . .
N1 C15 1.454(7) yes . .
N2 C11 1.372(6) yes . .
N2 C12 1.374(6) yes . .
N2 C16 1.456(6) yes . .
N3 C31 1.385(7) yes . .
N3 C32 1.389(6) yes . .
N3 C41 1.442(7) yes . .
N4 C37 1.388(6) yes . .
N4 C38 1.396(6) yes . .
N4 C42 1.438(7) yes . .
C1 C2 1.372(7) yes . .
C1 C14 1.402(7) yes . .
C2 C3 1.396(7) yes . .
C3 C4 1.373(8) yes . .
C4 C5 1.407(7) yes . .
C5 C14 1.431(6) yes . .
C6 C7 1.409(7) yes . .
C6 C13 1.397(7) yes . .
C7 C8 1.391(7) yes . .
C8 C9 1.419(7) yes . .
C8 C17 1.480(8) yes . .
C9 C10 1.432(7) yes . .
C9 C12 1.413(7) yes . .
C10 C11 1.338(8) yes . .
C12 C13 1.430(6) yes . .
C13 C14 1.438(6) yes . .
C17 C18 1.500(13) yes . .
C17 C22 1.383(14) yes . .
C17 C24 1.479(12) yes . .
C17 C25 1.279(12) yes . .
C18 C19 1.43(2) yes . .
C18 C25 1.201(16) yes . .
C18 C26 1.732(19) yes . .
C19 C20 1.367(18) yes . .
C19 C25 1.89(2) yes . .
C19 C26 1.13(3) yes . .
C20 C21 1.365(17) yes . .
C20 C23 1.540(14) yes . .
C20 C26 1.362(17) yes . .
C21 C22 1.409(19) yes . .
C21 C23 1.542(18) yes . .
C21 C26 1.92(2) yes . .
C22 C24 1.522(16) yes . .
C22 C25 1.788(16) yes . .
C23 C24 1.412(16) yes . .
C25 C26 1.353(18) yes . .
C27 C28 1.387(7) yes . .
C27 C40 1.399(7) yes . .
C28 C29 1.374(8) yes . .
C29 C30 1.391(9) yes . .
C30 C31 1.368(7) yes . .
C31 C40 1.405(7) yes . .
C32 C33 1.387(7) yes . .
C32 C39 1.420(7) yes . .
C33 C34 1.400(7) yes . .
C34 C35 1.409(8) yes . .
C34 C43 1.502(8) yes . .
C35 C36 1.430(7) yes . .
C35 C38 1.408(8) yes . .
C36 C37 1.352(9) yes . .
C38 C39 1.413(6) yes . .
C39 C40 1.454(7) yes . .
C43 C44 1.552(12) yes . .
C43 C48 1.197(14) yes . .
C43 C50 1.458(12) yes . .
C43 C51 1.475(12) yes . .
C44 C45 1.385(16) yes . .
C45 C46 1.719(16) yes . .
C46 C47 1.155(17) yes . .
C46 C49 1.313(14) yes . .
C46 C52 1.411(15) yes . .
C47 C48 1.41(2) yes . .
C47 C49 1.197(19) yes . .
C47 C50 1.746(18) yes . .
C47 C51 1.957(18) yes . .
C47 C52 1.503(19) yes . .
C48 C49 1.996(18) yes . .
C48 C50 1.309(17) yes . .
C48 C51 1.534(17) yes . .
C49 C50 1.380(16) yes . .
C51 C52 1.417(16) yes . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C7 H7 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C33 H33 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C41 H41A 0.980 no . .
C41 H41B 0.980 no . .
C41 H41C 0.980 no . .
C42 H42A 0.980 no . .
C42 H42B 0.980 no . .
C42 H42C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C5 N1 C6 108.5(4) yes . . .
C5 N1 C15 125.1(4) yes . . .
C6 N1 C15 126.3(5) yes . . .
C11 N2 C12 109.0(4) yes . . .
C11 N2 C16 122.5(4) yes . . .
C12 N2 C16 128.6(4) yes . . .
C31 N3 C32 108.6(4) yes . . .
C31 N3 C41 125.0(4) yes . . .
C32 N3 C41 126.3(5) yes . . .
C37 N4 C38 108.1(4) yes . . .
C37 N4 C42 123.5(4) yes . . .
C38 N4 C42 128.3(4) yes . . .
C2 C1 C14 120.9(5) yes . . .
C1 C2 C3 121.5(5) yes . . .
C2 C3 C4 120.9(5) yes . . .
C3 C4 C5 117.6(5) yes . . .
N1 C5 C4 128.0(5) yes . . .
N1 C5 C14 109.2(4) yes . . .
C4 C5 C14 122.9(5) yes . . .
N1 C6 C7 125.4(5) yes . . .
N1 C6 C13 109.9(4) yes . . .
C7 C6 C13 124.6(4) yes . . .
C6 C7 C8 119.8(5) yes . . .
C7 C8 C9 118.0(5) yes . . .
C7 C8 C17 119.3(5) yes . . .
C9 C8 C17 122.7(5) yes . . .
C8 C9 C10 132.5(5) yes . . .
C8 C9 C12 121.2(4) yes . . .
C10 C9 C12 106.3(5) yes . . .
C9 C10 C11 107.7(5) yes . . .
N2 C11 C10 110.0(5) yes . . .
N2 C12 C9 107.1(4) yes . . .
N2 C12 C13 131.4(4) yes . . .
C9 C12 C13 121.5(4) yes . . .
C6 C13 C12 114.9(4) yes . . .
C6 C13 C14 106.7(4) yes . . .
C12 C13 C14 138.4(4) yes . . .
C1 C14 C5 116.3(4) yes . . .
C1 C14 C13 138.1(4) yes . . .
C5 C14 C13 105.6(4) yes . . .
C8 C17 C18 122.0(6) yes . . .
C8 C17 C22 123.6(7) yes . . .
C8 C17 C24 114.8(6) yes . . .
C8 C17 C25 124.3(7) yes . . .
C18 C17 C22 113.6(8) yes . . .
C18 C17 C24 97.0(7) yes . . .
C18 C17 C25 50.5(7) yes . . .
C22 C17 C24 64.2(7) yes . . .
C22 C17 C25 84.3(8) yes . . .
C24 C17 C25 120.9(8) yes . . .
C17 C18 C19 119.9(11) yes . . .
C17 C18 C25 55.2(7) yes . . .
C17 C18 C26 92.3(9) yes . . .
C19 C18 C25 91.4(11) yes . . .
C19 C18 C26 40.4(9) yes . . .
C25 C18 C26 51.1(9) yes . . .
C18 C19 C20 117.5(13) yes . . .
C18 C19 C25 39.4(7) yes . . .
C18 C19 C26 84.3(14) yes . . .
C20 C19 C25 92.1(10) yes . . .
C20 C19 C26 65.3(12) yes . . .
C25 C19 C26 44.9(11) yes . . .
C19 C20 C21 124.7(11) yes . . .
C19 C20 C23 99.5(9) yes . . .
C19 C20 C26 48.9(10) yes . . .
C21 C20 C23 63.8(8) yes . . .
C21 C20 C26 89.6(10) yes . . .
C23 C20 C26 116.2(9) yes . . .
C20 C21 C22 116.0(12) yes . . .
C20 C21 C23 63.6(8) yes . . .
C20 C21 C26 45.2(7) yes . . .
C22 C21 C23 86.3(10) yes . . .
C22 C21 C26 83.5(10) yes . . .
C23 C21 C26 90.1(10) yes . . .
C17 C22 C21 125.6(11) yes . . .
C17 C22 C24 61.0(7) yes . . .
C17 C22 C25 45.4(6) yes . . .
C21 C22 C24 93.7(10) yes . . .
C21 C22 C25 95.0(9) yes . . .
C24 C22 C25 92.6(8) yes . . .
C20 C23 C21 52.6(7) yes . . .
C20 C23 C24 118.8(9) yes . . .
C21 C23 C24 92.8(10) yes . . .
C17 C24 C22 54.9(6) yes . . .
C17 C24 C23 116.6(9) yes . . .
C22 C24 C23 87.0(9) yes . . .
C17 C25 C18 74.4(8) yes . . .
C17 C25 C19 104.7(8) yes . . .
C17 C25 C22 50.3(6) yes . . .
C17 C25 C26 125.2(10) yes . . .
C18 C25 C19 49.2(9) yes . . .
C18 C25 C22 106.0(10) yes . . .
C18 C25 C26 85.2(11) yes . . .
C19 C25 C22 97.8(8) yes . . .
C19 C25 C26 36.1(9) yes . . .
C22 C25 C26 90.4(9) yes . . .
C18 C26 C19 55.3(11) yes . . .
C18 C26 C20 100.6(10) yes . . .
C18 C26 C21 101.4(9) yes . . .
C18 C26 C25 43.7(8) yes . . .
C19 C26 C20 65.8(12) yes . . .
C19 C26 C21 101.8(13) yes . . .
C19 C26 C25 99.0(14) yes . . .
C20 C26 C21 45.3(7) yes . . .
C20 C26 C25 122.0(12) yes . . .
C21 C26 C25 91.1(10) yes . . .
C28 C27 C40 119.8(5) yes . . .
C27 C28 C29 121.0(6) yes . . .
C28 C29 C30 120.7(5) yes . . .
C29 C30 C31 117.9(5) yes . . .
N3 C31 C30 127.2(5) yes . . .
N3 C31 C40 109.4(4) yes . . .
C30 C31 C40 123.3(5) yes . . .
N3 C32 C33 125.6(5) yes . . .
N3 C32 C39 109.0(4) yes . . .
C33 C32 C39 125.4(4) yes . . .
C32 C33 C34 119.2(5) yes . . .
C33 C34 C35 118.3(5) yes . . .
C33 C34 C43 119.9(5) yes . . .
C35 C34 C43 121.7(5) yes . . .
C34 C35 C36 131.9(5) yes . . .
C34 C35 C38 120.8(5) yes . . .
C36 C35 C38 107.3(5) yes . . .
C35 C36 C37 107.4(5) yes . . .
N4 C37 C36 110.0(5) yes . . .
N4 C38 C35 107.1(4) yes . . .
N4 C38 C39 130.2(5) yes . . .
C35 C38 C39 122.7(5) yes . . .
C32 C39 C38 113.7(4) yes . . .
C32 C39 C40 106.1(4) yes . . .
C38 C39 C40 140.2(5) yes . . .
C27 C40 C31 117.2(4) yes . . .
C27 C40 C39 136.0(4) yes . . .
C31 C40 C39 106.8(4) yes . . .
C34 C43 C44 110.1(6) yes . . .
C34 C43 C48 124.0(8) yes . . .
C34 C43 C50 125.3(6) yes . . .
C34 C43 C51 122.5(6) yes . . .
C44 C43 C48 125.7(9) yes . . .
C44 C43 C50 88.8(7) yes . . .
C44 C43 C51 86.3(7) yes . . .
C48 C43 C50 58.1(8) yes . . .
C48 C43 C51 69.2(8) yes . . .
C50 C43 C51 109.1(7) yes . . .
C43 C44 C45 112.2(8) yes . . .
C44 C45 C46 118.6(9) yes . . .
C45 C46 C47 110.6(10) yes . . .
C45 C46 C49 89.0(8) yes . . .
C45 C46 C52 87.2(8) yes . . .
C47 C46 C49 57.6(10) yes . . .
C47 C46 C52 70.9(10) yes . . .
C49 C46 C52 122.9(9) yes . . .
C46 C47 C48 133.2(13) yes . . .
C46 C47 C49 67.9(11) yes . . .
C46 C47 C50 103.1(11) yes . . .
C46 C47 C51 94.7(10) yes . . .
C46 C47 C52 62.5(9) yes . . .
C48 C47 C49 99.3(13) yes . . .
C48 C47 C50 47.5(8) yes . . .
C48 C47 C51 51.1(8) yes . . .
C48 C47 C52 96.8(11) yes . . .
C49 C47 C50 52.0(9) yes . . .
C49 C47 C51 119.4(11) yes . . .
C49 C47 C52 124.4(13) yes . . .
C50 C47 C51 80.2(8) yes . . .
C50 C47 C52 118.2(10) yes . . .
C51 C47 C52 46.1(7) yes . . .
C43 C48 C47 119.2(12) yes . . .
C43 C48 C49 100.3(9) yes . . .
C43 C48 C50 71.0(9) yes . . .
C43 C48 C51 64.0(8) yes . . .
C47 C48 C49 36.3(8) yes . . .
C47 C48 C50 79.6(10) yes . . .
C47 C48 C51 83.0(10) yes . . .
C49 C48 C50 43.5(7) yes . . .
C49 C48 C51 101.6(9) yes . . .
C50 C48 C51 114.1(11) yes . . .
C46 C49 C47 54.5(10) yes . . .
C46 C49 C48 88.5(9) yes . . .
C46 C49 C50 117.3(11) yes . . .
C47 C49 C48 44.4(9) yes . . .
C47 C49 C50 85.0(12) yes . . .
C48 C49 C50 40.7(7) yes . . .
C43 C50 C47 89.0(8) yes . . .
C43 C50 C48 50.9(7) yes . . .
C43 C50 C49 123.8(10) yes . . .
C47 C50 C48 52.8(9) yes . . .
C47 C50 C49 43.1(8) yes . . .
C48 C50 C49 95.8(10) yes . . .
C43 C51 C47 80.8(7) yes . . .
C43 C51 C48 46.8(7) yes . . .
C43 C51 C52 124.5(10) yes . . .
C47 C51 C48 45.9(8) yes . . .
C47 C51 C52 49.8(8) yes . . .
C48 C51 C52 95.3(10) yes . . .
C46 C52 C47 46.6(8) yes . . .
C46 C52 C51 112.5(10) yes . . .
C47 C52 C51 84.1(10) yes . . .
C2 C1 H1 119.585 no . . .
C14 C1 H1 119.549 no . . .
C1 C2 H2 119.262 no . . .
C3 C2 H2 119.278 no . . .
C2 C3 H3 119.534 no . . .
C4 C3 H3 119.563 no . . .
C3 C4 H4 121.207 no . . .
C5 C4 H4 121.219 no . . .
C6 C7 H7 120.116 no . . .
C8 C7 H7 120.094 no . . .
C9 C10 H10 126.152 no . . .
C11 C10 H10 126.186 no . . .
N2 C11 H11 125.003 no . . .
C10 C11 H11 125.026 no . . .
N1 C15 H15A 109.465 no . . .
N1 C15 H15B 109.472 no . . .
N1 C15 H15C 109.460 no . . .
H15A C15 H15B 109.471 no . . .
H15A C15 H15C 109.474 no . . .
H15B C15 H15C 109.486 no . . .
N2 C16 H16A 109.469 no . . .
N2 C16 H16B 109.459 no . . .
N2 C16 H16C 109.470 no . . .
H16A C16 H16B 109.475 no . . .
H16A C16 H16C 109.478 no . . .
H16B C16 H16C 109.475 no . . .
C28 C27 H27 120.073 no . . .
C40 C27 H27 120.103 no . . .
C27 C28 H28 119.511 no . . .
C29 C28 H28 119.507 no . . .
C28 C29 H29 119.630 no . . .
C30 C29 H29 119.661 no . . .
C29 C30 H30 121.062 no . . .
C31 C30 H30 121.087 no . . .
C32 C33 H33 120.405 no . . .
C34 C33 H33 120.423 no . . .
C35 C36 H36 126.329 no . . .
C37 C36 H36 126.300 no . . .
N4 C37 H37 124.989 no . . .
C36 C37 H37 124.982 no . . .
N3 C41 H41A 109.481 no . . .
N3 C41 H41B 109.480 no . . .
N3 C41 H41C 109.470 no . . .
H41A C41 H41B 109.471 no . . .
H41A C41 H41C 109.453 no . . .
H41B C41 H41C 109.472 no . . .
N4 C42 H42A 109.466 no . . .
N4 C42 H42B 109.456 no . . .
N4 C42 H42C 109.452 no . . .
H42A C42 H42B 109.492 no . . .
H42A C42 H42C 109.477 no . . .
H42B C42 H42C 109.484 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N1 C6 C7 -179.1(4) no . . . .
C5 N1 C6 C13 1.1(5) no . . . .
C6 N1 C5 C4 178.8(4) no . . . .
C6 N1 C5 C14 -1.8(5) no . . . .
C15 N1 C5 C4 -3.0(7) no . . . .
C15 N1 C5 C14 176.4(4) no . . . .
C15 N1 C6 C7 2.8(7) no . . . .
C15 N1 C6 C13 -177.0(4) no . . . .
C11 N2 C12 C9 -0.5(5) no . . . .
C11 N2 C12 C13 179.4(4) no . . . .
C12 N2 C11 C10 -0.1(5) no . . . .
C16 N2 C11 C10 -179.0(4) no . . . .
C16 N2 C12 C9 178.3(4) no . . . .
C16 N2 C12 C13 -1.8(7) no . . . .
C31 N3 C32 C33 -179.0(4) no . . . .
C31 N3 C32 C39 -0.9(5) no . . . .
C32 N3 C31 C30 177.7(4) no . . . .
C32 N3 C31 C40 -0.4(5) no . . . .
C41 N3 C31 C30 -4.6(7) no . . . .
C41 N3 C31 C40 177.3(4) no . . . .
C41 N3 C32 C33 3.4(7) no . . . .
C41 N3 C32 C39 -178.5(4) no . . . .
C37 N4 C38 C35 -0.5(5) no . . . .
C37 N4 C38 C39 -179.8(4) no . . . .
C38 N4 C37 C36 0.2(5) no . . . .
C42 N4 C37 C36 178.7(4) no . . . .
C42 N4 C38 C35 -178.9(4) no . . . .
C42 N4 C38 C39 1.8(7) no . . . .
C2 C1 C14 C5 -1.4(6) no . . . .
C2 C1 C14 C13 179.4(5) no . . . .
C14 C1 C2 C3 -0.3(7) no . . . .
C1 C2 C3 C4 2.0(7) no . . . .
C2 C3 C4 C5 -1.6(7) no . . . .
C3 C4 C5 N1 179.2(4) no . . . .
C3 C4 C5 C14 -0.2(7) no . . . .
N1 C5 C14 C1 -177.8(4) no . . . .
N1 C5 C14 C13 1.7(5) no . . . .
C4 C5 C14 C1 1.7(6) no . . . .
C4 C5 C14 C13 -178.8(4) no . . . .
N1 C6 C7 C8 178.8(4) no . . . .
N1 C6 C13 C12 -178.5(3) no . . . .
N1 C6 C13 C14 -0.1(5) no . . . .
C7 C6 C13 C12 1.7(7) no . . . .
C7 C6 C13 C14 -179.9(4) no . . . .
C13 C6 C7 C8 -1.4(7) no . . . .
C6 C7 C8 C9 0.7(7) no . . . .
C6 C7 C8 C17 -177.3(4) no . . . .
C7 C8 C9 C10 179.5(4) no . . . .
C7 C8 C9 C12 -0.5(7) no . . . .
C7 C8 C17 C18 157.3(5) no . . . .
C7 C8 C17 C22 -33.5(8) no . . . .
C7 C8 C17 C24 40.9(7) no . . . .
C7 C8 C17 C25 -141.5(5) no . . . .
C9 C8 C17 C18 -20.5(8) no . . . .
C9 C8 C17 C22 148.7(5) no . . . .
C9 C8 C17 C24 -137.0(5) no . . . .
C9 C8 C17 C25 40.6(8) no . . . .
C17 C8 C9 C10 -2.6(8) no . . . .
C17 C8 C9 C12 177.4(4) no . . . .
C8 C9 C10 C11 179.1(5) no . . . .
C8 C9 C12 N2 -179.1(4) no . . . .
C8 C9 C12 C13 0.9(7) no . . . .
C10 C9 C12 N2 0.9(5) no . . . .
C10 C9 C12 C13 -179.1(4) no . . . .
C12 C9 C10 C11 -0.9(5) no . . . .
C9 C10 C11 N2 0.6(6) no . . . .
N2 C12 C13 C6 178.6(4) no . . . .
N2 C12 C13 C14 0.9(9) no . . . .
C9 C12 C13 C6 -1.5(6) no . . . .
C9 C12 C13 C14 -179.1(4) no . . . .
C6 C13 C14 C1 178.4(5) no . . . .
C6 C13 C14 C5 -1.0(5) no . . . .
C12 C13 C14 C1 -3.8(9) no . . . .
C12 C13 C14 C5 176.9(5) no . . . .
C8 C17 C18 C19 178.8(6) no . . . .
C8 C17 C18 C25 110.2(7) no . . . .
C8 C17 C18 C26 147.7(5) no . . . .
C8 C17 C22 C21 176.0(7) no . . . .
C8 C17 C22 C24 103.7(7) no . . . .
C8 C17 C22 C25 -127.8(7) no . . . .
C8 C17 C24 C22 -117.0(5) no . . . .
C8 C17 C24 C23 178.1(6) no . . . .
C8 C17 C25 C18 -105.6(7) no . . . .
C8 C17 C25 C19 -144.8(5) no . . . .
C8 C17 C25 C22 127.2(7) no . . . .
C8 C17 C25 C26 -177.9(7) no . . . .
C18 C17 C22 C21 -14.1(13) no . . . .
C18 C17 C22 C24 -86.3(7) no . . . .
C18 C17 C22 C25 42.1(6) no . . . .
C22 C17 C18 C19 8.6(12) no . . . .
C22 C17 C18 C25 -60.0(8) no . . . .
C22 C17 C18 C26 -22.5(9) no . . . .
C18 C17 C24 C22 112.9(6) no . . . .
C18 C17 C24 C23 48.0(10) no . . . .
C24 C17 C18 C19 -56.2(10) no . . . .
C24 C17 C18 C25 -124.8(7) no . . . .
C24 C17 C18 C26 -87.3(7) no . . . .
C18 C17 C25 C18 0.0(6) no . . . .
C18 C17 C25 C19 -39.2(7) no . . . .
C18 C17 C25 C22 -127.1(8) no . . . .
C18 C17 C25 C26 -72.3(11) no . . . .
C25 C17 C18 C19 68.6(10) no . . . .
C25 C17 C18 C25 0.0(6) no . . . .
C25 C17 C18 C26 37.5(7) no . . . .
C22 C17 C24 C22 0.0(6) no . . . .
C22 C17 C24 C23 -64.9(9) no . . . .
C24 C17 C22 C21 72.2(11) no . . . .
C24 C17 C22 C24 0.0(5) no . . . .
C24 C17 C22 C25 128.4(7) no . . . .
C22 C17 C25 C18 127.1(7) no . . . .
C22 C17 C25 C19 88.0(7) no . . . .
C22 C17 C25 C22 0.0(6) no . . . .
C22 C17 C25 C26 54.9(11) no . . . .
C25 C17 C22 C21 -56.2(11) no . . . .
C25 C17 C22 C24 -128.4(7) no . . . .
C25 C17 C22 C25 -0.0(5) no . . . .
C24 C17 C25 C18 71.9(8) no . . . .
C24 C17 C25 C19 32.7(10) no . . . .
C24 C17 C25 C22 -55.2(7) no . . . .
C24 C17 C25 C26 -0.4(14) no . . . .
C25 C17 C24 C22 65.3(8) no . . . .
C25 C17 C24 C23 0.4(13) no . . . .
C17 C18 C19 C20 5.4(18) no . . . .
C17 C18 C19 C25 -49.9(8) no . . . .
C17 C18 C19 C26 -52.9(13) no . . . .
C17 C18 C25 C17 0.0(3) no . . . .
C17 C18 C25 C19 126.1(7) no . . . .
C17 C18 C25 C22 39.7(5) no . . . .
C17 C18 C25 C26 128.7(8) no . . . .
C17 C18 C26 C19 136.2(9) no . . . .
C17 C18 C26 C20 85.8(9) no . . . .
C17 C18 C26 C21 39.6(8) no . . . .
C17 C18 C26 C25 -39.9(6) no . . . .
C19 C18 C25 C17 -126.1(9) no . . . .
C19 C18 C25 C19 0.0(7) no . . . .
C19 C18 C25 C22 -86.5(9) no . . . .
C19 C18 C25 C26 2.5(9) no . . . .
C25 C18 C19 C20 55.3(14) no . . . .
C25 C18 C19 C25 0.0(5) no . . . .
C25 C18 C19 C26 -3.0(10) no . . . .
C19 C18 C26 C19 -0.0(10) no . . . .
C19 C18 C26 C20 -50.4(12) no . . . .
C19 C18 C26 C21 -96.6(13) no . . . .
C19 C18 C26 C25 -176.1(15) no . . . .
C26 C18 C19 C20 58.3(13) no . . . .
C26 C18 C19 C25 3.0(12) no . . . .
C26 C18 C19 C26 0.0(7) no . . . .
C25 C18 C26 C19 176.1(13) no . . . .
C25 C18 C26 C20 125.7(13) no . . . .
C25 C18 C26 C21 79.5(10) no . . . .
C25 C18 C26 C25 0.0(6) no . . . .
C26 C18 C25 C17 -128.7(9) no . . . .
C26 C18 C25 C19 -2.5(9) no . . . .
C26 C18 C25 C22 -89.0(9) no . . . .
C26 C18 C25 C26 0.0(6) no . . . .
C18 C19 C20 C21 -16.7(18) no . . . .
C18 C19 C20 C23 47.9(14) no . . . .
C18 C19 C20 C26 -68.7(12) no . . . .
C18 C19 C25 C17 53.5(10) no . . . .
C18 C19 C25 C18 0.0(7) no . . . .
C18 C19 C25 C22 104.4(10) no . . . .
C18 C19 C25 C26 -175.7(15) no . . . .
C18 C19 C26 C18 0.0(5) no . . . .
C18 C19 C26 C20 123.9(10) no . . . .
C18 C19 C26 C21 95.8(10) no . . . .
C18 C19 C26 C25 2.7(11) no . . . .
C20 C19 C25 C17 -79.7(10) no . . . .
C20 C19 C25 C18 -133.2(11) no . . . .
C20 C19 C25 C22 -28.7(9) no . . . .
C20 C19 C25 C26 51.1(8) no . . . .
C25 C19 C20 C21 14.8(12) no . . . .
C25 C19 C20 C23 79.4(7) no . . . .
C25 C19 C20 C26 -37.2(5) no . . . .
C20 C19 C26 C18 -123.9(10) no . . . .
C20 C19 C26 C20 -0.0(4) no . . . .
C20 C19 C26 C21 -28.1(8) no . . . .
C20 C19 C26 C25 -121.1(11) no . . . .
C26 C19 C20 C21 52.0(14) no . . . .
C26 C19 C20 C23 116.6(11) no . . . .
C26 C19 C20 C26 0.0(8) no . . . .
C25 C19 C26 C18 -2.7(11) no . . . .
C25 C19 C26 C20 121.1(11) no . . . .
C25 C19 C26 C21 93.1(11) no . . . .
C25 C19 C26 C25 0.0(5) no . . . .
C26 C19 C25 C17 -130.8(14) no . . . .
C26 C19 C25 C18 175.7(16) no . . . .
C26 C19 C25 C22 -79.8(13) no . . . .
C26 C19 C25 C26 0.0(10) no . . . .
C19 C20 C21 C22 12.1(17) no . . . .
C19 C20 C21 C23 83.4(12) no . . . .
C19 C20 C21 C26 -36.4(10) no . . . .
C19 C20 C23 C21 -124.0(9) no . . . .
C19 C20 C23 C24 -54.5(12) no . . . .
C19 C20 C26 C18 44.0(10) no . . . .
C19 C20 C26 C19 0.0(9) no . . . .
C19 C20 C26 C21 139.6(12) no . . . .
C19 C20 C26 C25 85.4(16) no . . . .
C21 C20 C23 C21 0.0(7) no . . . .
C21 C20 C23 C24 69.5(11) no . . . .
C23 C20 C21 C22 -71.2(10) no . . . .
C23 C20 C21 C23 0.0(5) no . . . .
C23 C20 C21 C26 -119.8(7) no . . . .
C21 C20 C26 C18 -95.6(10) no . . . .
C21 C20 C26 C19 -139.6(9) no . . . .
C21 C20 C26 C21 0.0(6) no . . . .
C21 C20 C26 C25 -54.2(14) no . . . .
C26 C20 C21 C22 48.5(12) no . . . .
C26 C20 C21 C23 119.8(8) no . . . .
C26 C20 C21 C26 0.0(6) no . . . .
C23 C20 C26 C18 -35.3(12) no . . . .
C23 C20 C26 C19 -79.3(10) no . . . .
C23 C20 C26 C21 60.3(8) no . . . .
C23 C20 C26 C25 6.1(18) no . . . .
C26 C20 C23 C21 -75.4(10) no . . . .
C26 C20 C23 C24 -5.9(14) no . . . .
C20 C21 C22 C17 4.7(18) no . . . .
C20 C21 C22 C24 61.2(12) no . . . .
C20 C21 C22 C25 -31.7(12) no . . . .
C20 C21 C23 C20 0.0(4) no . . . .
C20 C21 C23 C24 -124.7(8) no . . . .
C20 C21 C26 C18 93.7(10) no . . . .
C20 C21 C26 C19 37.2(9) no . . . .
C20 C21 C26 C20 0.0(5) no . . . .
C20 C21 C26 C25 136.5(12) no . . . .
C22 C21 C23 C20 121.5(10) no . . . .
C22 C21 C23 C24 -3.2(9) no . . . .
C23 C21 C22 C17 -53.6(13) no . . . .
C23 C21 C22 C24 3.0(8) no . . . .
C23 C21 C22 C25 -90.0(8) no . . . .
C22 C21 C26 C18 -43.6(10) no . . . .
C22 C21 C26 C19 -100.2(12) no . . . .
C22 C21 C26 C20 -137.3(11) no . . . .
C22 C21 C26 C25 -0.8(10) no . . . .
C26 C21 C22 C17 37.0(12) no . . . .
C26 C21 C22 C24 93.5(8) no . . . .
C26 C21 C22 C25 0.6(8) no . . . .
C23 C21 C26 C18 42.7(10) no . . . .
C23 C21 C26 C19 -13.9(12) no . . . .
C23 C21 C26 C20 -51.0(8) no . . . .
C23 C21 C26 C25 85.5(10) no . . . .
C26 C21 C23 C20 38.0(6) no . . . .
C26 C21 C23 C24 -86.7(8) no . . . .
C17 C22 C24 C17 0.0(3) no . . . .
C17 C22 C24 C23 125.8(7) no . . . .
C17 C22 C25 C17 0.0(3) no . . . .
C17 C22 C25 C18 -53.0(7) no . . . .
C17 C22 C25 C19 -102.6(7) no . . . .
C17 C22 C25 C26 -138.1(9) no . . . .
C21 C22 C24 C17 -129.1(10) no . . . .
C21 C22 C24 C23 -3.3(9) no . . . .
C21 C22 C25 C17 137.3(11) no . . . .
C21 C22 C25 C18 84.3(10) no . . . .
C21 C22 C25 C19 34.6(9) no . . . .
C21 C22 C25 C26 -0.8(10) no . . . .
C24 C22 C25 C17 43.3(7) no . . . .
C24 C22 C25 C18 -9.7(10) no . . . .
C24 C22 C25 C19 -59.4(8) no . . . .
C24 C22 C25 C26 -94.8(8) no . . . .
C25 C22 C24 C17 -33.9(5) no . . . .
C25 C22 C24 C23 91.9(7) no . . . .
C20 C23 C24 C17 2.7(14) no . . . .
C20 C23 C24 C22 -45.2(10) no . . . .
C21 C23 C24 C17 50.9(11) no . . . .
C21 C23 C24 C22 3.0(8) no . . . .
C17 C25 C26 C18 67.0(10) no . . . .
C17 C25 C26 C19 63.8(15) no . . . .
C17 C25 C26 C20 -3(2) no . . . .
C17 C25 C26 C21 -38.4(13) no . . . .
C18 C25 C26 C18 0.0(6) no . . . .
C18 C25 C26 C19 -3.2(11) no . . . .
C18 C25 C26 C20 -70.2(15) no . . . .
C18 C25 C26 C21 -105.4(9) no . . . .
C19 C25 C26 C18 3.2(12) no . . . .
C19 C25 C26 C19 0.0(8) no . . . .
C19 C25 C26 C20 -67.0(14) no . . . .
C19 C25 C26 C21 -102.2(13) no . . . .
C22 C25 C26 C18 106.0(8) no . . . .
C22 C25 C26 C19 102.8(10) no . . . .
C22 C25 C26 C20 35.8(14) no . . . .
C22 C25 C26 C21 0.6(7) no . . . .
C28 C27 C40 C31 -2.3(7) no . . . .
C28 C27 C40 C39 177.9(5) no . . . .
C40 C27 C28 C29 1.4(7) no . . . .
C27 C28 C29 C30 -1.4(7) no . . . .
C28 C29 C30 C31 2.3(7) no . . . .
C29 C30 C31 N3 178.7(4) no . . . .
C29 C30 C31 C40 -3.5(7) no . . . .
N3 C31 C40 C27 -178.3(4) no . . . .
N3 C31 C40 C39 1.5(5) no . . . .
C30 C31 C40 C27 3.5(7) no . . . .
C30 C31 C40 C39 -176.7(4) no . . . .
N3 C32 C33 C34 176.8(4) no . . . .
N3 C32 C39 C38 -178.0(4) no . . . .
N3 C32 C39 C40 1.8(5) no . . . .
C33 C32 C39 C38 0.1(7) no . . . .
C33 C32 C39 C40 179.9(4) no . . . .
C39 C32 C33 C34 -1.0(7) no . . . .
C32 C33 C34 C35 1.9(7) no . . . .
C32 C33 C34 C43 179.9(4) no . . . .
C33 C34 C35 C36 179.5(4) no . . . .
C33 C34 C35 C38 -1.9(7) no . . . .
C33 C34 C43 C44 46.8(6) no . . . .
C33 C34 C43 C48 -137.5(6) no . . . .
C33 C34 C43 C50 150.1(5) no . . . .
C33 C34 C43 C51 -52.0(8) no . . . .
C35 C34 C43 C44 -135.3(5) no . . . .
C35 C34 C43 C48 40.5(8) no . . . .
C35 C34 C43 C50 -31.9(8) no . . . .
C35 C34 C43 C51 126.0(6) no . . . .
C43 C34 C35 C36 1.5(8) no . . . .
C43 C34 C35 C38 -179.9(4) no . . . .
C34 C35 C36 C37 178.2(5) no . . . .
C34 C35 C38 N4 -178.3(4) no . . . .
C34 C35 C38 C39 1.1(7) no . . . .
C36 C35 C38 N4 0.6(5) no . . . .
C36 C35 C38 C39 -180.0(4) no . . . .
C38 C35 C36 C37 -0.5(5) no . . . .
C35 C36 C37 N4 0.2(6) no . . . .
N4 C38 C39 C32 179.1(4) no . . . .
N4 C38 C39 C40 -0.6(9) no . . . .
C35 C38 C39 C32 -0.2(6) no . . . .
C35 C38 C39 C40 -179.8(5) no . . . .
C32 C39 C40 C27 177.8(5) no . . . .
C32 C39 C40 C31 -2.0(5) no . . . .
C38 C39 C40 C27 -2.6(10) no . . . .
C38 C39 C40 C31 177.7(5) no . . . .
C34 C43 C44 C45 -179.8(6) no . . . .
C34 C43 C48 C47 -179.4(7) no . . . .
C34 C43 C48 C49 -146.2(6) no . . . .
C34 C43 C48 C50 -113.6(7) no . . . .
C34 C43 C48 C51 115.9(7) no . . . .
C34 C43 C50 C47 151.7(6) no . . . .
C34 C43 C50 C48 111.5(7) no . . . .
C34 C43 C50 C49 178.7(7) no . . . .
C34 C43 C51 C47 -153.2(6) no . . . .
C34 C43 C51 C48 -117.9(7) no . . . .
C34 C43 C51 C52 -178.5(7) no . . . .
C44 C43 C48 C47 -4.3(16) no . . . .
C44 C43 C48 C49 28.9(12) no . . . .
C44 C43 C48 C50 61.4(10) no . . . .
C44 C43 C48 C51 -69.1(9) no . . . .
C48 C43 C44 C45 4.6(13) no . . . .
C44 C43 C50 C47 -94.3(6) no . . . .
C44 C43 C50 C48 -134.5(6) no . . . .
C44 C43 C50 C49 -67.3(10) no . . . .
C50 C43 C44 C45 52.8(8) no . . . .
C44 C43 C51 C47 95.2(5) no . . . .
C44 C43 C51 C48 130.6(6) no . . . .
C44 C43 C51 C52 69.9(10) no . . . .
C51 C43 C44 C45 -56.4(8) no . . . .
C48 C43 C50 C47 40.2(8) no . . . .
C48 C43 C50 C48 0.0(8) no . . . .
C48 C43 C50 C49 67.2(11) no . . . .
C50 C43 C48 C47 -65.8(10) no . . . .
C50 C43 C48 C49 -32.6(6) no . . . .
C50 C43 C48 C50 0.0(5) no . . . .
C50 C43 C48 C51 -130.5(8) no . . . .
C48 C43 C51 C47 -35.3(7) no . . . .
C48 C43 C51 C48 0.0(7) no . . . .
C48 C43 C51 C52 -60.6(11) no . . . .
C51 C43 C48 C47 64.7(10) no . . . .
C51 C43 C48 C49 97.9(8) no . . . .
C51 C43 C48 C50 130.5(8) no . . . .
C51 C43 C48 C51 0.0(5) no . . . .
C50 C43 C51 C47 7.8(7) no . . . .
C50 C43 C51 C48 43.1(6) no . . . .
C50 C43 C51 C52 -17.5(12) no . . . .
C51 C43 C50 C47 -8.6(8) no . . . .
C51 C43 C50 C48 -48.8(7) no . . . .
C51 C43 C50 C49 18.4(12) no . . . .
C43 C44 C45 C46 0.3(13) no . . . .
C44 C45 C46 C47 -5.3(13) no . . . .
C44 C45 C46 C49 -59.9(11) no . . . .
C44 C45 C46 C52 63.1(10) no . . . .
C45 C46 C47 C48 7(2) no . . . .
C45 C46 C47 C49 -74.8(9) no . . . .
C45 C46 C47 C50 -35.8(11) no . . . .
C45 C46 C47 C51 45.1(10) no . . . .
C45 C46 C47 C52 79.3(8) no . . . .
C45 C46 C49 C47 115.4(7) no . . . .
C45 C46 C49 C48 84.6(6) no . . . .
C45 C46 C49 C50 54.7(10) no . . . .
C45 C46 C52 C47 -113.0(7) no . . . .
C45 C46 C52 C51 -56.1(9) no . . . .
C47 C46 C49 C47 0.0(8) no . . . .
C47 C46 C49 C48 -30.8(9) no . . . .
C47 C46 C49 C50 -60.7(12) no . . . .
C49 C46 C47 C48 81.9(17) no . . . .
C49 C46 C47 C49 0.0(6) no . . . .
C49 C46 C47 C50 39.0(8) no . . . .
C49 C46 C47 C51 119.9(10) no . . . .
C49 C46 C47 C52 154.2(10) no . . . .
C47 C46 C52 C47 0.0(7) no . . . .
C47 C46 C52 C51 56.9(11) no . . . .
C52 C46 C47 C48 -72.3(16) no . . . .
C52 C46 C47 C49 -154.2(10) no . . . .
C52 C46 C47 C50 -115.2(10) no . . . .
C52 C46 C47 C51 -34.2(7) no . . . .
C52 C46 C47 C52 0.0(5) no . . . .
C49 C46 C52 C47 -26.0(9) no . . . .
C49 C46 C52 C51 30.9(16) no . . . .
C52 C46 C49 C47 29.4(10) no . . . .
C52 C46 C49 C48 -1.4(12) no . . . .
C52 C46 C49 C50 -31.3(16) no . . . .
C46 C47 C48 C43 -3(3) no . . . .
C46 C47 C48 C49 -68.3(16) no . . . .
C46 C47 C48 C50 -64.0(18) no . . . .
C46 C47 C48 C51 52.2(18) no . . . .
C46 C47 C49 C46 -0.0(6) no . . . .
C46 C47 C49 C48 133.0(11) no . . . .
C46 C47 C49 C50 128.9(10) no . . . .
C46 C47 C50 C43 98.8(11) no . . . .
C46 C47 C50 C48 137.7(12) no . . . .
C46 C47 C50 C49 -47.7(9) no . . . .
C46 C47 C51 C43 -108.7(10) no . . . .
C46 C47 C51 C48 -144.7(12) no . . . .
C46 C47 C51 C52 43.8(8) no . . . .
C46 C47 C52 C46 0.0(6) no . . . .
C46 C47 C52 C51 -128.9(10) no . . . .
C48 C47 C49 C46 -133.0(11) no . . . .
C48 C47 C49 C48 0.0(5) no . . . .
C48 C47 C49 C50 -4.0(10) no . . . .
C49 C47 C48 C43 65.5(15) no . . . .
C49 C47 C48 C49 0.0(6) no . . . .
C49 C47 C48 C50 4.3(10) no . . . .
C49 C47 C48 C51 120.5(10) no . . . .
C48 C47 C50 C43 -38.9(8) no . . . .
C48 C47 C50 C48 0.0(7) no . . . .
C48 C47 C50 C49 174.6(12) no . . . .
C50 C47 C48 C43 61.2(11) no . . . .
C50 C47 C48 C49 -4.3(10) no . . . .
C50 C47 C48 C50 0.0(5) no . . . .
C50 C47 C48 C51 116.2(9) no . . . .
C48 C47 C51 C43 36.0(8) no . . . .
C48 C47 C51 C48 0.0(7) no . . . .
C48 C47 C51 C52 -171.5(11) no . . . .
C51 C47 C48 C43 -55.0(10) no . . . .
C51 C47 C48 C49 -120.5(9) no . . . .
C51 C47 C48 C50 -116.2(9) no . . . .
C51 C47 C48 C51 0.0(4) no . . . .
C48 C47 C52 C46 135.6(11) no . . . .
C48 C47 C52 C51 6.7(9) no . . . .
C52 C47 C48 C43 -61.1(14) no . . . .
C52 C47 C48 C49 -126.6(12) no . . . .
C52 C47 C48 C50 -122.3(9) no . . . .
C52 C47 C48 C51 -6.2(9) no . . . .
C49 C47 C50 C43 146.5(11) no . . . .
C49 C47 C50 C48 -174.6(12) no . . . .
C49 C47 C50 C49 0.0(7) no . . . .
C50 C47 C49 C46 -128.9(9) no . . . .
C50 C47 C49 C48 4.0(9) no . . . .
C50 C47 C49 C50 0.0(5) no . . . .
C49 C47 C51 C43 -41.6(13) no . . . .
C49 C47 C51 C48 -77.5(13) no . . . .
C49 C47 C51 C52 111.0(14) no . . . .
C51 C47 C49 C46 -82.6(11) no . . . .
C51 C47 C49 C48 50.4(9) no . . . .
C51 C47 C49 C50 46.3(12) no . . . .
C49 C47 C52 C46 29.3(12) no . . . .
C49 C47 C52 C51 -99.6(15) no . . . .
C52 C47 C49 C46 -28.0(12) no . . . .
C52 C47 C49 C48 105.0(16) no . . . .
C52 C47 C49 C50 101.0(14) no . . . .
C50 C47 C51 C43 -6.2(6) no . . . .
C50 C47 C51 C48 -42.2(6) no . . . .
C50 C47 C51 C52 146.3(9) no . . . .
C51 C47 C50 C43 6.2(6) no . . . .
C51 C47 C50 C48 45.1(5) no . . . .
C51 C47 C50 C49 -140.3(9) no . . . .
C50 C47 C52 C46 90.6(11) no . . . .
C50 C47 C52 C51 -38.3(11) no . . . .
C52 C47 C50 C43 33.2(12) no . . . .
C52 C47 C50 C48 72.1(11) no . . . .
C52 C47 C50 C49 -113.3(13) no . . . .
C51 C47 C52 C46 128.9(9) no . . . .
C51 C47 C52 C51 0.0(5) no . . . .
C52 C47 C51 C43 -152.5(10) no . . . .
C52 C47 C51 C48 171.5(11) no . . . .
C52 C47 C51 C52 -0.0(7) no . . . .
C43 C48 C49 C46 -89.5(9) no . . . .
C43 C48 C49 C47 -126.1(11) no . . . .
C43 C48 C49 C50 47.7(7) no . . . .
C43 C48 C50 C43 0.0(3) no . . . .
C43 C48 C50 C47 -126.0(9) no . . . .
C43 C48 C50 C49 -129.7(8) no . . . .
C43 C48 C51 C43 0.0(3) no . . . .
C43 C48 C51 C47 127.3(9) no . . . .
C43 C48 C51 C52 133.8(9) no . . . .
C47 C48 C49 C46 36.6(10) no . . . .
C47 C48 C49 C47 0.0(9) no . . . .
C47 C48 C49 C50 173.8(14) no . . . .
C47 C48 C50 C43 126.0(10) no . . . .
C47 C48 C50 C47 0.0(6) no . . . .
C47 C48 C50 C49 -3.7(8) no . . . .
C47 C48 C51 C43 -127.3(10) no . . . .
C47 C48 C51 C47 0.0(6) no . . . .
C47 C48 C51 C52 6.5(9) no . . . .
C49 C48 C50 C43 129.7(9) no . . . .
C49 C48 C50 C47 3.7(8) no . . . .
C49 C48 C50 C49 0.0(5) no . . . .
C50 C48 C49 C46 -137.2(11) no . . . .
C50 C48 C49 C47 -173.8(13) no . . . .
C50 C48 C49 C50 0.0(7) no . . . .
C49 C48 C51 C43 -95.9(8) no . . . .
C49 C48 C51 C47 31.4(5) no . . . .
C49 C48 C51 C52 37.9(8) no . . . .
C51 C48 C49 C46 -24.2(9) no . . . .
C51 C48 C49 C47 -60.8(8) no . . . .
C51 C48 C49 C50 113.0(10) no . . . .
C50 C48 C51 C43 -52.0(9) no . . . .
C50 C48 C51 C47 75.3(10) no . . . .
C50 C48 C51 C52 81.8(11) no . . . .
C51 C48 C50 C43 48.5(8) no . . . .
C51 C48 C50 C47 -77.5(10) no . . . .
C51 C48 C50 C49 -81.2(11) no . . . .
C46 C49 C50 C43 3.9(16) no . . . .
C46 C49 C50 C47 45.5(9) no . . . .
C46 C49 C50 C48 49.8(12) no . . . .
C47 C49 C50 C43 -41.6(13) no . . . .
C47 C49 C50 C47 0.0(7) no . . . .
C47 C49 C50 C48 4.3(10) no . . . .
C48 C49 C50 C43 -46.0(9) no . . . .
C48 C49 C50 C47 -4.3(9) no . . . .
C48 C49 C50 C48 0.0(6) no . . . .
C43 C51 C52 C46 -4.2(15) no . . . .
C43 C51 C52 C47 33.5(11) no . . . .
C47 C51 C52 C46 -37.7(8) no . . . .
C47 C51 C52 C47 -0.0(5) no . . . .
C48 C51 C52 C46 -43.8(11) no . . . .
C48 C51 C52 C47 -6.1(8) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C1 3.570(7) no . .
N1 C12 3.576(6) no . .
N2 C8 3.592(7) no . .
N2 C14 3.415(6) no . .
N3 C27 3.576(7) no . .
N3 C38 3.570(6) no . .
N4 C34 3.595(7) no . .
N4 C40 3.433(6) no . .
C1 C4 2.817(7) no . .
C1 C12 3.551(7) no . .
C1 C16 3.323(7) no . .
C2 C5 2.742(7) no . .
C3 C14 2.820(7) no . .
C4 C6 3.599(7) no . .
C4 C15 3.070(9) no . .
C5 C7 3.588(7) no . .
C6 C9 2.757(7) no . .
C7 C12 2.804(7) no . .
C7 C15 3.053(8) no . .
C7 C22 3.004(13) no . .
C7 C24 2.922(13) no . .
C7 C25 3.590(12) no . .
C8 C13 2.895(7) no . .
C9 C18 3.075(13) no . .
C9 C25 3.071(12) no . .
C10 C17 3.193(8) no . .
C10 C18 3.056(13) no . .
C10 C25 3.216(12) no . .
C13 C16 3.228(7) no . .
C14 C16 3.503(7) no . .
C17 C20 2.815(10) no . .
C18 C23 2.559(16) no . .
C19 C24 2.719(19) no . .
C23 C25 2.772(15) no . .
C24 C26 2.824(17) no . .
C27 C30 2.799(7) no . .
C27 C38 3.547(7) no . .
C27 C42 3.300(7) no . .
C28 C31 2.733(9) no . .
C29 C40 2.791(7) no . .
C30 C32 3.584(7) no . .
C30 C41 3.043(9) no . .
C31 C33 3.595(8) no . .
C32 C35 2.745(6) no . .
C33 C38 2.794(8) no . .
C33 C41 3.052(7) no . .
C33 C44 2.941(12) no . .
C33 C48 3.531(14) no . .
C33 C51 3.181(12) no . .
C34 C39 2.892(8) no . .
C35 C48 3.016(14) no . .
C35 C50 3.154(12) no . .
C36 C43 3.162(9) no . .
C36 C48 3.170(15) no . .
C36 C50 3.161(13) no . .
C39 C42 3.199(7) no . .
C40 C42 3.503(7) no . .
C43 C46 2.796(10) no . .
C44 C47 2.795(16) no . .
C44 C49 2.676(15) no . .
C44 C52 2.696(16) no . .
C45 C48 2.793(18) no . .
C45 C50 2.386(16) no . .
C45 C51 2.377(17) no . .
N1 C9 3.588(6) no . 1_545
N2 C4 3.596(6) no . 3_555
N2 C5 3.468(6) no . 1_565
N3 C35 3.587(6) no . 1_565
N4 C31 3.532(6) no . 1_545
C4 N2 3.596(6) no . 3_455
C4 C11 3.594(7) no . 3_465
C5 N2 3.468(6) no . 1_545
C5 C11 3.548(7) no . 3_465
C6 C10 3.514(7) no . 1_545
C9 N1 3.588(6) no . 1_565
C9 C15 3.573(8) no . 1_565
C10 C6 3.514(7) no . 1_565
C11 C4 3.594(7) no . 3_565
C11 C5 3.548(7) no . 3_565
C15 C9 3.573(8) no . 1_545
C15 C18 3.250(13) no . 3_455
C15 C24 3.595(13) no . 3_455
C18 C15 3.250(13) no . 3_555
C19 C52 3.59(2) no . 3_565
C20 C52 3.243(15) no . 3_555
C21 C45 2.965(19) no . .
C21 C46 3.267(17) no . 1_565
C21 C47 3.46(2) no . 1_565
C21 C49 3.167(18) no . 1_565
C22 C45 3.203(17) no . .
C23 C26 3.349(18) no . 1_545
C23 C51 3.295(16) no . 3_555
C23 C52 2.602(17) no . 3_555
C24 C15 3.595(13) no . 3_555
C24 C25 3.387(14) no . 1_545
C24 C26 3.114(17) no . 1_545
C25 C24 3.387(14) no . 1_565
C26 C23 3.349(18) no . 1_565
C26 C24 3.114(17) no . 1_565
C26 C46 3.525(18) no . 1_565
C31 N4 3.532(6) no . 1_565
C31 C37 3.500(7) no . 3_455
C32 C36 3.573(7) no . 1_565
C35 N3 3.587(6) no . 1_545
C36 C32 3.573(7) no . 1_545
C37 C31 3.500(7) no . 3_555
C41 C50 3.412(12) no . 3_465
C44 C47 3.118(16) no . 1_565
C44 C48 3.392(16) no . 1_565
C45 C21 2.965(19) no . .
C45 C22 3.203(17) no . .
C45 C47 3.440(17) no . 1_565
C46 C21 3.267(17) no . 1_545
C46 C26 3.525(18) no . 1_545
C47 C21 3.46(2) no . 1_545
C47 C44 3.118(16) no . 1_545
C47 C45 3.440(17) no . 1_545
C48 C44 3.392(16) no . 1_545
C49 C21 3.167(18) no . 1_545
C50 C41 3.412(12) no . 3_565
C51 C23 3.295(16) no . 3_455
C52 C19 3.59(2) no . 3_465
C52 C20 3.243(15) no . 3_455
C52 C23 2.602(17) no . 3_455
N1 H4 2.7536 no . .
N1 H7 2.6991 no . .
N2 H1 3.3769 no . .
N2 H10 3.1358 no . .
N3 H30 2.7123 no . .
N3 H33 2.6951 no . .
N4 H27 3.3560 no . .
N4 H36 3.1616 no . .
C1 H3 3.2625 no . .
C1 H16A 2.7056 no . .
C1 H16C 3.2005 no . .
C2 H4 3.2720 no . .
C3 H1 3.2662 no . .
C4 H2 3.2568 no . .
C4 H15A 2.7340 no . .
C4 H15C 3.4550 no . .
C5 H1 3.2744 no . .
C5 H3 3.2431 no . .
C5 H15A 2.6091 no . .
C5 H15B 3.2202 no . .
C5 H15C 2.9835 no . .
C6 H15A 3.2632 no . .
C6 H15B 2.6671 no . .
C6 H15C 2.9467 no . .
C7 H15B 2.7887 no . .
C7 H15C 3.3295 no . .
C8 H10 2.9644 no . .
C9 H7 3.2745 no . .
C9 H11 3.1560 no . .
C11 H16A 3.1791 no . .
C11 H16B 2.5483 no . .
C11 H16C 3.0028 no . .
C12 H1 3.4714 no . .
C12 H10 3.1960 no . .
C12 H11 3.1473 no . .
C12 H16A 2.7364 no . .
C12 H16B 3.2950 no . .
C12 H16C 2.9286 no . .
C13 H1 2.9438 no . .
C13 H7 3.3273 no . .
C13 H16A 3.0557 no . .
C13 H16C 3.4282 no . .
C14 H2 3.2651 no . .
C14 H4 3.3499 no . .
C14 H16A 3.0414 no . .
C14 H16C 3.5329 no . .
C15 H4 2.8496 no . .
C15 H7 2.7902 no . .
C16 H1 2.5949 no . .
C16 H11 2.7358 no . .
C17 H7 2.6336 no . .
C17 H10 3.0914 no . .
C18 H10 2.5538 no . .
C22 H7 2.7322 no . .
C24 H7 2.6729 no . .
C25 H10 2.7936 no . .
C27 H29 3.2566 no . .
C27 H42A 2.8810 no . .
C27 H42C 2.9535 no . .
C28 H30 3.2639 no . .
C29 H27 3.2575 no . .
C30 H28 3.2571 no . .
C30 H41A 3.3565 no . .
C30 H41B 2.7542 no . .
C31 H27 3.2607 no . .
C31 H29 3.2237 no . .
C31 H41A 2.9531 no . .
C31 H41B 2.6254 no . .
C31 H41C 3.2443 no . .
C32 H41A 2.9861 no . .
C32 H41B 3.2505 no . .
C32 H41C 2.6432 no . .
C33 H41A 3.3990 no . .
C33 H41C 2.7445 no . .
C34 H36 2.9475 no . .
C35 H33 3.2774 no . .
C35 H37 3.1612 no . .
C37 H42A 3.1264 no . .
C37 H42B 2.5422 no . .
C37 H42C 3.0912 no . .
C38 H27 3.4642 no . .
C38 H36 3.2045 no . .
C38 H37 3.1674 no . .
C38 H42A 2.8118 no . .
C38 H42B 3.3147 no . .
C38 H42C 2.8286 no . .
C39 H27 2.9281 no . .
C39 H33 3.3378 no . .
C39 H42A 3.1720 no . .
C39 H42C 3.2225 no . .
C40 H28 3.2667 no . .
C40 H30 3.2962 no . .
C40 H42A 3.2285 no . .
C40 H42C 3.3076 no . .
C41 H30 2.8066 no . .
C41 H33 2.7935 no . .
C42 H27 2.5679 no . .
C42 H37 2.7592 no . .
C43 H33 2.6739 no . .
C43 H36 3.0463 no . .
C44 H33 2.7075 no . .
C48 H36 2.7650 no . .
C50 H36 2.6674 no . .
C51 H33 2.9910 no . .
H1 H2 2.3054 no . .
H1 H16A 1.9970 no . .
H1 H16B 3.3916 no . .
H1 H16C 2.4242 no . .
H2 H3 2.3286 no . .
H3 H4 2.3343 no . .
H4 H15A 2.2842 no . .
H4 H15C 3.1570 no . .
H7 H15B 2.3144 no . .
H7 H15C 2.9784 no . .
H10 H11 2.4443 no . .
H11 H16A 3.5231 no . .
H11 H16B 2.4601 no . .
H11 H16C 3.2332 no . .
H27 H28 2.3315 no . .
H27 H42A 2.1684 no . .
H27 H42B 3.3768 no . .
H27 H42C 2.1872 no . .
H28 H29 2.3121 no . .
H29 H30 2.3518 no . .
H30 H41A 3.0194 no . .
H30 H41B 2.3103 no . .
H33 H41A 3.0731 no . .
H33 H41C 2.2553 no . .
H36 H37 2.4593 no . .
H37 H42A 3.4400 no . .
H37 H42B 2.4533 no . .
H37 H42C 3.3919 no . .
N1 H10 3.1456 no . 3_465
N2 H3 3.1840 no . 3_555
N2 H4 2.9577 no . 3_555
N3 H36 3.0961 no . 3_455
N3 H37 3.5840 no . 3_455
N4 H29 3.1728 no . 3_565
N4 H30 2.9893 no . 3_565
C1 H11 3.2207 no . 3_465
C1 H16C 3.0426 no . 1_545
C1 H28 3.3793 no . 2_544
C1 H42B 3.1801 no . 2_554
C2 H11 3.0563 no . 3_465
C2 H16C 2.8175 no . 1_545
C2 H27 3.4536 no . 2_544
C2 H28 3.2623 no . 4_564
C2 H42A 3.2900 no . 2_544
C2 H42B 3.0079 no . 2_554
C3 H1 3.5504 no . 1_545
C3 H11 2.8374 no . 3_465
C3 H16A 3.3400 no . 3_455
C3 H16C 2.7720 no . 1_545
C3 H28 3.3034 no . 4_564
C3 H29 3.5567 no . 4_564
C3 H42A 3.4560 no . 2_544
C4 H11 2.7442 no . 3_465
C4 H16C 2.9886 no . 1_545
C5 H10 3.3604 no . 3_465
C5 H11 2.8898 no . 3_465
C5 H16C 3.1782 no . 1_545
C6 H15C 3.2842 no . 1_565
C7 H10 3.4913 no . 1_545
C7 H15C 2.9639 no . 1_565
C8 H15A 3.0540 no . 3_555
C8 H15C 2.7010 no . 1_565
C9 H4 3.0496 no . 3_555
C9 H15A 3.0373 no . 3_555
C9 H15C 2.7742 no . 1_565
C10 H4 2.8510 no . 3_555
C10 H15A 3.1904 no . 3_555
C10 H15C 3.5167 no . 1_565
C11 H3 3.5685 no . 3_555
C11 H4 2.7884 no . 3_555
C12 H4 3.1241 no . 3_555
C12 H15C 3.1341 no . 1_565
C13 H4 3.5112 no . 1_565
C13 H11 3.5323 no . 1_545
C13 H15C 3.4042 no . 1_565
C14 H4 3.5626 no . 1_565
C14 H11 3.1778 no . 3_465
C14 H16C 3.2267 no . 1_545
C15 H10 3.3285 no . 3_465
C16 H3 2.9490 no . 3_555
C16 H27 3.0939 no . 2_554
C16 H28 3.2350 no . 2_554
C17 H15A 3.0945 no . 3_555
C17 H15C 3.4403 no . 1_565
C18 H15A 2.7626 no . 3_555
C18 H15B 3.2456 no . 3_555
C18 H15C 3.2170 no . 3_555
C23 H15B 3.4946 no . 3_555
C24 H15A 3.2313 no . 3_555
C24 H15B 3.0798 no . 3_555
C25 H7 3.3595 no . 1_565
C25 H15C 3.5965 no . 1_565
C27 H2 3.4727 no . 2_555
C27 H16B 3.2538 no . 2_545
C27 H16C 3.5162 no . 2_545
C27 H37 3.2516 no . 3_455
C27 H42C 3.2041 no . 1_565
C28 H1 3.4287 no . 2_555
C28 H2 3.2214 no . 4_565
C28 H3 3.5764 no . 4_565
C28 H16A 3.2636 no . 2_555
C28 H16B 3.1092 no . 2_545
C28 H37 3.1413 no . 3_455
C28 H42C 2.8582 no . 1_565
C29 H2 3.3032 no . 4_565
C29 H3 3.5439 no . 4_565
C29 H16A 3.5192 no . 2_555
C29 H27 3.5853 no . 1_565
C29 H37 2.8845 no . 3_455
C29 H42A 3.1527 no . 3_465
C29 H42C 2.7562 no . 1_565
C30 H37 2.7501 no . 3_455
C30 H42C 2.9905 no . 1_565
C31 H36 3.3766 no . 3_455
C31 H37 2.8246 no . 3_455
C31 H42C 3.3068 no . 1_565
C32 H36 3.5722 no . 3_455
C32 H41A 3.2427 no . 1_545
C33 H36 3.5806 no . 1_565
C33 H41A 2.9170 no . 1_545
C34 H41A 2.7047 no . 1_545
C34 H41B 3.0831 no . 3_565
C35 H30 3.1672 no . 3_565
C35 H41A 2.8250 no . 1_545
C35 H41B 3.0695 no . 3_565
C36 H30 2.9355 no . 3_565
C36 H41B 3.2654 no . 3_565
C37 H29 3.5679 no . 3_565
C37 H30 2.8173 no . 3_565
C38 H30 3.2091 no . 3_565
C38 H41A 3.1885 no . 1_545
C39 H30 3.4436 no . 1_545
C39 H37 3.5966 no . 1_565
C39 H41A 3.4355 no . 1_545
C40 H30 3.5568 no . 1_545
C40 H37 3.1347 no . 3_455
C40 H42C 3.4110 no . 1_565
C41 H36 3.2157 no . 3_455
C42 H1 3.0943 no . 2_545
C42 H2 3.2190 no . 2_545
C42 H29 2.9304 no . 3_565
C43 H41A 3.3942 no . 1_545
C43 H41B 3.2550 no . 3_565
C44 H41B 3.2596 no . 3_565
C44 H41C 3.2191 no . 3_565
C48 H33 3.2869 no . 1_545
C48 H41A 3.4973 no . 1_545
C50 H41A 3.3219 no . 3_565
C50 H41B 2.9628 no . 3_565
C50 H41C 3.3998 no . 3_565
C51 H41A 3.4705 no . 1_545
H1 C3 3.5504 no . 1_565
H1 C28 3.4287 no . 2_544
H1 C42 3.0943 no . 2_554
H1 H3 3.3201 no . 1_565
H1 H28 3.0267 no . 2_544
H1 H42A 3.2445 no . 2_554
H1 H42B 2.6777 no . 2_554
H1 H42C 2.8677 no . 2_554
H2 C27 3.4727 no . 2_544
H2 C28 3.2214 no . 4_564
H2 C29 3.3032 no . 4_564
H2 C42 3.2190 no . 2_554
H2 H16B 3.5581 no . 3_465
H2 H16C 3.2820 no . 1_545
H2 H27 3.1196 no . 2_544
H2 H28 2.8432 no . 4_564
H2 H29 2.9828 no . 4_564
H2 H37 3.5693 no . 2_554
H2 H42A 2.7887 no . 2_544
H2 H42B 2.3135 no . 2_554
H2 H42C 3.3762 no . 2_554
H3 N2 3.1840 no . 3_455
H3 C11 3.5685 no . 3_455
H3 C16 2.9490 no . 3_455
H3 C28 3.5764 no . 4_564
H3 C29 3.5439 no . 4_564
H3 H1 3.3201 no . 1_545
H3 H11 3.3310 no . 3_465
H3 H16A 2.6066 no . 3_455
H3 H16B 2.7208 no . 3_455
H3 H16C 3.1943 no . 1_545
H3 H28 2.9444 no . 4_564
H3 H29 2.8770 no . 4_564
H3 H42A 3.0898 no . 2_544
H3 H42B 3.4998 no . 2_544
H4 N2 2.9577 no . 3_455
H4 C9 3.0496 no . 3_455
H4 C10 2.8510 no . 3_455
H4 C11 2.7884 no . 3_455
H4 C12 3.1241 no . 3_455
H4 C13 3.5112 no . 1_545
H4 C14 3.5626 no . 1_545
H4 H10 3.2886 no . 3_455
H4 H11 3.1805 no . 3_455
H4 H11 3.1781 no . 3_465
H4 H16C 3.5289 no . 1_545
H7 C25 3.3595 no . 1_545
H7 H15C 3.4652 no . 1_565
H10 N1 3.1456 no . 3_565
H10 C5 3.3604 no . 3_565
H10 C7 3.4913 no . 1_565
H10 C15 3.3285 no . 3_565
H10 H4 3.2886 no . 3_555
H10 H15A 3.2226 no . 3_555
H10 H15A 3.1144 no . 3_565
H10 H15B 3.1752 no . 3_565
H11 C1 3.2207 no . 3_565
H11 C2 3.0563 no . 3_565
H11 C3 2.8374 no . 3_565
H11 C4 2.7442 no . 3_565
H11 C5 2.8898 no . 3_565
H11 C13 3.5323 no . 1_565
H11 C14 3.1778 no . 3_565
H11 H3 3.3310 no . 3_565
H11 H4 3.1805 no . 3_555
H11 H4 3.1781 no . 3_565
H11 H28 3.5812 no . 2_554
H15A C8 3.0540 no . 3_455
H15A C9 3.0373 no . 3_455
H15A C10 3.1904 no . 3_455
H15A C17 3.0945 no . 3_455
H15A C18 2.7626 no . 3_455
H15A C24 3.2313 no . 3_455
H15A H10 3.2226 no . 3_455
H15A H10 3.1144 no . 3_465
H15B C18 3.2456 no . 3_455
H15B C23 3.4946 no . 3_455
H15B C24 3.0798 no . 3_455
H15B H10 3.1752 no . 3_465
H15C C6 3.2842 no . 1_545
H15C C7 2.9639 no . 1_545
H15C C8 2.7010 no . 1_545
H15C C9 2.7742 no . 1_545
H15C C10 3.5167 no . 1_545
H15C C12 3.1341 no . 1_545
H15C C13 3.4042 no . 1_545
H15C C17 3.4403 no . 1_545
H15C C18 3.2170 no . 3_455
H15C C25 3.5965 no . 1_545
H15C H7 3.4652 no . 1_545
H16A C3 3.3400 no . 3_555
H16A C28 3.2636 no . 2_544
H16A C29 3.5192 no . 2_544
H16A H3 2.6066 no . 3_555
H16A H27 3.2471 no . 2_554
H16A H28 2.7076 no . 2_544
H16A H29 3.2151 no . 2_544
H16A H42C 3.2369 no . 2_554
H16B C27 3.2538 no . 2_554
H16B C28 3.1092 no . 2_554
H16B H2 3.5581 no . 3_565
H16B H3 2.7208 no . 3_555
H16B H27 2.7651 no . 2_554
H16B H28 2.4704 no . 2_554
H16B H29 3.3463 no . 2_544
H16C C1 3.0426 no . 1_565
H16C C2 2.8175 no . 1_565
H16C C3 2.7720 no . 1_565
H16C C4 2.9886 no . 1_565
H16C C5 3.1782 no . 1_565
H16C C14 3.2267 no . 1_565
H16C C27 3.5162 no . 2_554
H16C H2 3.2820 no . 1_565
H16C H3 3.1943 no . 1_565
H16C H4 3.5289 no . 1_565
H16C H27 2.7743 no . 2_554
H16C H28 3.1570 no . 2_554
H16C H42A 3.3548 no . 2_554
H16C H42C 3.4269 no . 2_554
H27 C2 3.4536 no . 2_555
H27 C16 3.0939 no . 2_545
H27 C29 3.5853 no . 1_545
H27 H2 3.1196 no . 2_555
H27 H16A 3.2471 no . 2_545
H27 H16B 2.7651 no . 2_545
H27 H16C 2.7743 no . 2_545
H27 H29 3.3713 no . 1_545
H28 C1 3.3793 no . 2_555
H28 C2 3.2623 no . 4_565
H28 C3 3.3034 no . 4_565
H28 C16 3.2350 no . 2_545
H28 H1 3.0267 no . 2_555
H28 H2 2.8432 no . 4_565
H28 H3 2.9444 no . 4_565
H28 H11 3.5812 no . 2_545
H28 H16A 2.7076 no . 2_555
H28 H16B 2.4704 no . 2_545
H28 H16C 3.1570 no . 2_545
H28 H42C 3.2680 no . 1_565
H29 N4 3.1728 no . 3_465
H29 C3 3.5567 no . 4_565
H29 C37 3.5679 no . 3_465
H29 C42 2.9304 no . 3_465
H29 H2 2.9828 no . 4_565
H29 H3 2.8770 no . 4_565
H29 H16A 3.2151 no . 2_555
H29 H16B 3.3463 no . 2_555
H29 H27 3.3713 no . 1_565
H29 H37 3.3647 no . 3_455
H29 H42A 2.3965 no . 3_465
H29 H42B 2.9065 no . 3_465
H29 H42C 3.1345 no . 1_565
H30 N4 2.9893 no . 3_465
H30 C35 3.1672 no . 3_465
H30 C36 2.9355 no . 3_465
H30 C37 2.8173 no . 3_465
H30 C38 3.2091 no . 3_465
H30 C39 3.4436 no . 1_565
H30 C40 3.5568 no . 1_565
H30 H36 3.3705 no . 3_465
H30 H37 3.1977 no . 3_455
H30 H37 3.1777 no . 3_465
H30 H42C 3.4545 no . 1_565
H33 C48 3.2869 no . 1_565
H33 H41A 3.3865 no . 1_545
H36 N3 3.0961 no . 3_555
H36 C31 3.3766 no . 3_555
H36 C32 3.5722 no . 3_555
H36 C33 3.5806 no . 1_545
H36 C41 3.2157 no . 3_555
H36 H30 3.3705 no . 3_565
H36 H41B 2.9264 no . 3_555
H36 H41B 3.3495 no . 3_565
H36 H41C 3.1151 no . 3_555
H37 N3 3.5840 no . 3_555
H37 C27 3.2516 no . 3_555
H37 C28 3.1413 no . 3_555
H37 C29 2.8845 no . 3_555
H37 C30 2.7501 no . 3_555
H37 C31 2.8246 no . 3_555
H37 C39 3.5966 no . 1_545
H37 C40 3.1347 no . 3_555
H37 H2 3.5693 no . 2_545
H37 H29 3.3647 no . 3_555
H37 H30 3.1977 no . 3_555
H37 H30 3.1777 no . 3_565
H41A C32 3.2427 no . 1_565
H41A C33 2.9170 no . 1_565
H41A C34 2.7047 no . 1_565
H41A C35 2.8250 no . 1_565
H41A C38 3.1885 no . 1_565
H41A C39 3.4355 no . 1_565
H41A C43 3.3942 no . 1_565
H41A C48 3.4973 no . 1_565
H41A C50 3.3219 no . 3_465
H41A C51 3.4705 no . 1_565
H41A H33 3.3865 no . 1_565
H41B C34 3.0831 no . 3_465
H41B C35 3.0695 no . 3_465
H41B C36 3.2654 no . 3_465
H41B C43 3.2550 no . 3_465
H41B C44 3.2596 no . 3_465
H41B C50 2.9628 no . 3_465
H41B H36 2.9264 no . 3_455
H41B H36 3.3495 no . 3_465
H41C C44 3.2191 no . 3_465
H41C C50 3.3998 no . 3_465
H41C H36 3.1151 no . 3_455
H42A C2 3.2900 no . 2_555
H42A C3 3.4560 no . 2_555
H42A C29 3.1527 no . 3_565
H42A H1 3.2445 no . 2_545
H42A H2 2.7887 no . 2_555
H42A H3 3.0898 no . 2_555
H42A H16C 3.3548 no . 2_545
H42A H29 2.3965 no . 3_565
H42B C1 3.1801 no . 2_545
H42B C2 3.0079 no . 2_545
H42B H1 2.6777 no . 2_545
H42B H2 2.3135 no . 2_545
H42B H3 3.4998 no . 2_555
H42B H29 2.9065 no . 3_565
H42C C27 3.2041 no . 1_545
H42C C28 2.8582 no . 1_545
H42C C29 2.7562 no . 1_545
H42C C30 2.9905 no . 1_545
H42C C31 3.3068 no . 1_545
H42C C40 3.4110 no . 1_545
H42C H1 2.8677 no . 2_545
H42C H2 3.3762 no . 2_545
H42C H16A 3.2369 no . 2_545
H42C H16C 3.4269 no . 2_545
H42C H28 3.2680 no . 1_545
H42C H29 3.1345 no . 1_545
H42C H30 3.4545 no . 1_545

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        7aF-Me2
####################################################################### 
# 
# 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_170107r
_audit_block_doi                 10.5072/ccdc.csd.cc20gf53
_database_code_depnum_ccdc_archive 'CCDC 1860904'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8SC03525C 2018
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-10-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H20 N2'
_chemical_formula_moiety         'C26 H20 N2'
_chemical_formula_weight         360.46
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.147(5)
_cell_length_b                   15.449(5)
_cell_length_c                   16.488(5)
_cell_angle_alpha                82.861(12)
_cell_angle_beta                 80.898(10)
_cell_angle_gamma                78.480(8)
_cell_volume                     3716(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8378
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520.00
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  0.992

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            27755
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             14350
_reflns_number_gt                8658
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.1916
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14348
_refine_ls_number_parameters     1009
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0776P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.36650(18) 1.12893(17) 0.12841(14) 0.0389(7) Uani 1.0 2 d . . .
N2 N 0.30763(18) 0.89859(17) -0.07697(14) 0.0395(7) Uani 1.0 2 d . . .
N3 N -0.05442(17) 0.83710(16) 0.05440(13) 0.0341(6) Uani 1.0 2 d . . .
N4 N 0.24360(17) 0.68089(15) 0.20544(13) 0.0328(6) Uani 1.0 2 d . . .
N5 N 0.10127(16) 0.57153(16) 0.37783(12) 0.0330(6) Uani 1.0 2 d . . .
N6 N -0.20519(18) 0.74362(17) 0.24697(13) 0.0392(7) Uani 1.0 2 d . . .
N7 N 0.47453(17) 0.37248(17) 0.35029(13) 0.0356(6) Uani 1.0 2 d . . .
N8 N 0.26927(17) 0.54060(17) 0.60940(13) 0.0380(7) Uani 1.0 2 d . . .
C1 C 0.4878(3) 1.1835(2) -0.0699(2) 0.0447(9) Uani 1.0 2 d . . .
C2 C 0.5232(3) 1.2550(3) -0.0581(2) 0.0515(9) Uani 1.0 2 d . . .
C3 C 0.5079(3) 1.2877(3) 0.0187(3) 0.0551(10) Uani 1.0 2 d . . .
C4 C 0.4558(3) 1.2496(3) 0.0845(2) 0.0482(9) Uani 1.0 2 d . . .
C5 C 0.4201(2) 1.1773(2) 0.07263(18) 0.0380(8) Uani 1.0 2 d . . .
C6 C 0.3454(2) 1.06240(19) 0.08825(16) 0.0329(7) Uani 1.0 2 d . . .
C7 C 0.2927(2) 0.9970(2) 0.12136(16) 0.0352(8) Uani 1.0 2 d . . .
C8 C 0.2795(2) 0.9400(2) 0.06760(17) 0.0377(8) Uani 1.0 2 d . . .
C9 C 0.3173(2) 0.9481(2) -0.01493(16) 0.0347(7) Uani 1.0 2 d . . .
C10 C 0.3580(3) 0.9264(2) -0.14894(17) 0.0386(8) Uani 1.0 2 d . . .
C11 C 0.3660(3) 0.8967(3) -0.22687(18) 0.0476(9) Uani 1.0 2 d . . .
C12 C 0.4216(3) 0.9339(3) -0.28998(18) 0.0519(10) Uani 1.0 2 d . . .
C13 C 0.4676(3) 0.9987(3) -0.27688(18) 0.0485(9) Uani 1.0 2 d . . .
C14 C 0.4578(3) 1.0288(2) -0.20035(18) 0.0425(8) Uani 1.0 2 d . . .
C15 C 0.4007(2) 0.99478(19) -0.13460(16) 0.0336(7) Uani 1.0 2 d . . .
C16 C 0.3739(2) 1.00971(19) -0.04825(16) 0.0330(7) Uani 1.0 2 d . . .
C17 C 0.3869(2) 1.06961(19) 0.00495(16) 0.0326(7) Uani 1.0 2 d . . .
C18 C 0.4347(2) 1.14288(19) -0.00487(17) 0.0350(7) Uani 1.0 2 d . . .
C19 C 0.3366(3) 1.1495(3) 0.21284(17) 0.0520(10) Uani 1.0 2 d . . .
C20 C 0.2597(3) 0.8252(3) -0.06378(19) 0.0546(10) Uani 1.0 2 d . . .
C21 C 0.2540(3) 0.9835(2) 0.20986(17) 0.0361(8) Uani 1.0 2 d . . .
C22 C 0.1704(3) 1.0280(3) 0.24190(19) 0.0504(9) Uani 1.0 2 d . . .
C23 C 0.1350(3) 1.0136(3) 0.3228(2) 0.0588(11) Uani 1.0 2 d . . .
C24 C 0.1835(3) 0.9515(3) 0.37505(19) 0.0557(11) Uani 1.0 2 d . . .
C25 C 0.2661(3) 0.9048(3) 0.34435(19) 0.0604(11) Uani 1.0 2 d . . .
C26 C 0.3008(3) 0.9201(3) 0.26276(19) 0.0511(10) Uani 1.0 2 d . . .
C27 C 0.0686(2) 0.6674(2) -0.07166(15) 0.0355(8) Uani 1.0 2 d . . .
C28 C 0.0138(3) 0.6728(2) -0.13239(16) 0.0395(8) Uani 1.0 2 d . . .
C29 C -0.0684(3) 0.7330(2) -0.13154(17) 0.0396(8) Uani 1.0 2 d . . .
C30 C -0.0968(3) 0.7899(2) -0.07115(16) 0.0379(8) Uani 1.0 2 d . . .
C31 C -0.0406(2) 0.78564(19) -0.01069(15) 0.0316(7) Uani 1.0 2 d . . .
C32 C 0.0192(2) 0.80974(19) 0.09907(15) 0.0313(7) Uani 1.0 2 d . . .
C33 C 0.0336(2) 0.84528(19) 0.17000(15) 0.0319(7) Uani 1.0 2 d . . .
C34 C 0.1066(2) 0.80119(19) 0.20901(16) 0.0333(7) Uani 1.0 2 d . . .
C35 C 0.1661(2) 0.72953(18) 0.17517(15) 0.0307(7) Uani 1.0 2 d . . .
C36 C 0.2878(2) 0.62125(18) 0.15015(15) 0.0294(7) Uani 1.0 2 d . . .
C37 C 0.3688(2) 0.56263(19) 0.15411(16) 0.0336(7) Uani 1.0 2 d . . .
C38 C 0.4014(2) 0.5102(2) 0.09049(16) 0.0364(8) Uani 1.0 2 d . . .
C39 C 0.3534(2) 0.5168(2) 0.02311(17) 0.0379(8) Uani 1.0 2 d . . .
C40 C 0.2728(2) 0.57563(19) 0.01947(15) 0.0331(7) Uani 1.0 2 d . . .
C41 C 0.23680(19) 0.63024(18) 0.08285(15) 0.0288(7) Uani 1.0 2 d . . .
C42 C 0.15774(19) 0.69835(18) 0.10051(14) 0.0274(7) Uani 1.0 2 d . . .
C43 C 0.0800(2) 0.73903(18) 0.06266(15) 0.0292(7) Uani 1.0 2 d . . .
C44 C 0.0422(2) 0.72491(18) -0.00936(15) 0.0296(7) Uani 1.0 2 d . . .
C45 C -0.1386(3) 0.8986(3) 0.07510(18) 0.0446(9) Uani 1.0 2 d . . .
C46 C 0.2740(3) 0.6884(2) 0.28299(16) 0.0403(8) Uani 1.0 2 d . . .
C47 C -0.0189(2) 0.92975(19) 0.20013(16) 0.0342(7) Uani 1.0 2 d . . .
C48 C -0.0211(3) 1.0092(2) 0.14930(17) 0.0389(8) Uani 1.0 2 d . . .
C49 C -0.0654(3) 1.0887(2) 0.1784(2) 0.0462(9) Uani 1.0 2 d . . .
C50 C -0.1092(3) 1.0907(3) 0.2583(2) 0.0523(10) Uani 1.0 2 d . . .
C51 C -0.1082(3) 1.0124(3) 0.3095(2) 0.0527(10) Uani 1.0 2 d . . .
C52 C -0.0633(3) 0.9335(2) 0.28038(17) 0.0441(9) Uani 1.0 2 d . . .
C53 C 0.1132(2) 0.48270(19) 0.18483(15) 0.0320(7) Uani 1.0 2 d . . .
C54 C 0.1941(2) 0.4225(2) 0.18041(16) 0.0362(8) Uani 1.0 2 d . . .
C55 C 0.2483(3) 0.4099(2) 0.24348(18) 0.0395(8) Uani 1.0 2 d . . .
C56 C 0.2219(2) 0.45711(19) 0.31173(17) 0.0363(8) Uani 1.0 2 d . . .
C57 C 0.1403(2) 0.51655(19) 0.31638(15) 0.0300(7) Uani 1.0 2 d . . .
C58 C 0.01931(19) 0.62155(18) 0.35625(15) 0.0281(7) Uani 1.0 2 d . . .
C59 C -0.0420(2) 0.68542(19) 0.40039(15) 0.0316(7) Uani 1.0 2 d . . .
C60 C -0.1181(2) 0.7288(2) 0.36567(15) 0.0346(7) Uani 1.0 2 d . . .
C61 C -0.1319(2) 0.70709(19) 0.28883(15) 0.0322(7) Uani 1.0 2 d . . .
C62 C -0.1959(2) 0.7000(2) 0.17692(16) 0.0345(7) Uani 1.0 2 d . . .
C63 C -0.2559(2) 0.7129(3) 0.11811(17) 0.0418(8) Uani 1.0 2 d . . .
C64 C -0.2344(3) 0.6584(3) 0.05530(17) 0.0441(9) Uani 1.0 2 d . . .
C65 C -0.1562(3) 0.5940(3) 0.04997(17) 0.0413(8) Uani 1.0 2 d . . .
C66 C -0.0964(2) 0.58270(19) 0.10711(15) 0.0324(7) Uani 1.0 2 d . . .
C67 C -0.11522(19) 0.63640(19) 0.17235(14) 0.0289(7) Uani 1.0 2 d . . .
C68 C -0.07254(19) 0.64200(18) 0.24429(14) 0.0272(7) Uani 1.0 2 d . . .
C69 C 0.00616(19) 0.59842(18) 0.27911(14) 0.0277(7) Uani 1.0 2 d . . .
C70 C 0.08394(19) 0.53161(18) 0.25365(14) 0.0273(7) Uani 1.0 2 d . . .
C71 C 0.1398(3) 0.5681(3) 0.45383(17) 0.0492(9) Uani 1.0 2 d . . .
C72 C -0.2794(3) 0.8138(3) 0.27276(19) 0.0545(10) Uani 1.0 2 d . . .
C73 C -0.0279(2) 0.7111(2) 0.48194(15) 0.0337(7) Uani 1.0 2 d . . .
C74 C 0.0135(3) 0.7819(3) 0.48524(17) 0.0481(9) Uani 1.0 2 d . . .
C75 C 0.0271(3) 0.8055(3) 0.56025(18) 0.0561(11) Uani 1.0 2 d . . .
C76 C -0.0023(3) 0.7583(3) 0.63303(17) 0.0482(9) Uani 1.0 2 d . . .
C77 C -0.0438(3) 0.6880(3) 0.63029(16) 0.0454(9) Uani 1.0 2 d . . .
C78 C -0.0573(3) 0.6647(2) 0.55494(16) 0.0433(9) Uani 1.0 2 d . . .
C79 C 0.5206(3) 0.5935(3) 0.32295(17) 0.0431(8) Uani 1.0 2 d . . .
C80 C 0.5811(3) 0.5938(3) 0.25068(18) 0.0510(10) Uani 1.0 2 d . . .
C81 C 0.6095(3) 0.5178(3) 0.20916(18) 0.0522(10) Uani 1.0 2 d . . .
C82 C 0.5782(3) 0.4412(3) 0.23730(17) 0.0448(9) Uani 1.0 2 d . . .
C83 C 0.5164(2) 0.4412(2) 0.30966(16) 0.0363(8) Uani 1.0 2 d . . .
C84 C 0.4200(2) 0.4018(2) 0.42069(15) 0.0336(7) Uani 1.0 2 d . . .
C85 C 0.3650(2) 0.3542(2) 0.48026(16) 0.0337(7) Uani 1.0 2 d . . .
C86 C 0.3142(2) 0.39877(19) 0.54540(16) 0.0336(7) Uani 1.0 2 d . . .
C87 C 0.3177(2) 0.4868(2) 0.55046(16) 0.0324(7) Uani 1.0 2 d . . .
C88 C 0.2895(2) 0.6244(2) 0.59013(16) 0.0362(8) Uani 1.0 2 d . . .
C89 C 0.2561(3) 0.6996(3) 0.63124(18) 0.0438(8) Uani 1.0 2 d . . .
C90 C 0.2876(3) 0.7768(3) 0.60054(19) 0.0472(9) Uani 1.0 2 d . . .
C91 C 0.3505(3) 0.7785(3) 0.53055(18) 0.0459(9) Uani 1.0 2 d . . .
C92 C 0.3838(3) 0.7040(2) 0.48912(17) 0.0420(8) Uani 1.0 2 d . . .
C93 C 0.3539(2) 0.62452(19) 0.51793(15) 0.0314(7) Uani 1.0 2 d . . .
C94 C 0.37190(19) 0.53647(19) 0.49198(15) 0.0295(7) Uani 1.0 2 d . . .
C95 C 0.4245(2) 0.49168(19) 0.42530(15) 0.0306(7) Uani 1.0 2 d . . .
C96 C 0.4862(2) 0.5164(2) 0.35404(15) 0.0338(7) Uani 1.0 2 d . . .
C97 C 0.4918(3) 0.2854(3) 0.32137(18) 0.0483(9) Uani 1.0 2 d . . .
C98 C 0.2020(3) 0.5158(3) 0.67624(18) 0.0481(9) Uani 1.0 2 d . . .
C99 C 0.3553(3) 0.2603(2) 0.47624(16) 0.0353(8) Uani 1.0 2 d . . .
C100 C 0.4073(3) 0.1896(3) 0.51733(18) 0.0491(9) Uani 1.0 2 d . . .
C101 C 0.3967(3) 0.1037(3) 0.5153(2) 0.0627(12) Uani 1.0 2 d . . .
C102 C 0.3307(3) 0.0866(3) 0.4737(2) 0.0601(11) Uani 1.0 2 d . . .
C103 C 0.2772(3) 0.1553(3) 0.4337(2) 0.0566(10) Uani 1.0 2 d . . .
C104 C 0.2899(3) 0.2411(3) 0.43512(19) 0.0481(9) Uani 1.0 2 d . . .
H1 H 0.4993 1.1614 -0.1226 0.0537 Uiso 1.0 2 calc R . .
H2 H 0.5587 1.2826 -0.1028 0.0618 Uiso 1.0 2 calc R . .
H3 H 0.5337 1.3370 0.0260 0.0661 Uiso 1.0 2 calc R . .
H4 H 0.4447 1.2726 0.1367 0.0579 Uiso 1.0 2 calc R . .
H8 H 0.2445 0.8952 0.0872 0.0452 Uiso 1.0 2 calc R . .
H11 H 0.3342 0.8524 -0.2359 0.0571 Uiso 1.0 2 calc R . .
H12 H 0.4285 0.9148 -0.3436 0.0623 Uiso 1.0 2 calc R . .
H13 H 0.5064 1.0226 -0.3213 0.0582 Uiso 1.0 2 calc R . .
H14 H 0.4902 1.0730 -0.1922 0.0510 Uiso 1.0 2 calc R . .
H19A H 0.2838 1.1222 0.2355 0.0623 Uiso 1.0 2 calc R . .
H19B H 0.3199 1.2140 0.2142 0.0623 Uiso 1.0 2 calc R . .
H19C H 0.3860 1.1263 0.2460 0.0623 Uiso 1.0 2 calc R . .
H20A H 0.3029 0.7701 -0.0742 0.0655 Uiso 1.0 2 calc R . .
H20B H 0.2139 0.8350 -0.1015 0.0655 Uiso 1.0 2 calc R . .
H20C H 0.2296 0.8206 -0.0066 0.0655 Uiso 1.0 2 calc R . .
H22 H 0.1360 1.0703 0.2066 0.0605 Uiso 1.0 2 calc R . .
H23 H 0.0773 1.0461 0.3432 0.0706 Uiso 1.0 2 calc R . .
H24 H 0.1597 0.9415 0.4316 0.0668 Uiso 1.0 2 calc R . .
H25 H 0.2995 0.8615 0.3796 0.0724 Uiso 1.0 2 calc R . .
H26 H 0.3579 0.8867 0.2422 0.0613 Uiso 1.0 2 calc R . .
H27 H 0.1235 0.6250 -0.0722 0.0425 Uiso 1.0 2 calc R . .
H28 H 0.0324 0.6349 -0.1755 0.0474 Uiso 1.0 2 calc R . .
H29 H -0.1052 0.7346 -0.1735 0.0476 Uiso 1.0 2 calc R . .
H30 H -0.1528 0.8308 -0.0704 0.0455 Uiso 1.0 2 calc R . .
H34 H 0.1162 0.8198 0.2592 0.0400 Uiso 1.0 2 calc R . .
H37 H 0.4012 0.5585 0.1997 0.0403 Uiso 1.0 2 calc R . .
H38 H 0.4570 0.4692 0.0921 0.0437 Uiso 1.0 2 calc R . .
H39 H 0.3769 0.4802 -0.0204 0.0455 Uiso 1.0 2 calc R . .
H40 H 0.2412 0.5793 -0.0266 0.0397 Uiso 1.0 2 calc R . .
H45A H -0.1891 0.8660 0.0886 0.0535 Uiso 1.0 2 calc R . .
H45B H -0.1496 0.9427 0.0279 0.0535 Uiso 1.0 2 calc R . .
H45C H -0.1340 0.9287 0.1228 0.0535 Uiso 1.0 2 calc R . .
H46A H 0.3350 0.7032 0.2722 0.0483 Uiso 1.0 2 calc R . .
H46B H 0.2757 0.6317 0.3175 0.0483 Uiso 1.0 2 calc R . .
H46C H 0.2318 0.7351 0.3117 0.0483 Uiso 1.0 2 calc R . .
H48 H 0.0083 1.0086 0.0940 0.0467 Uiso 1.0 2 calc R . .
H49 H -0.0658 1.1424 0.1432 0.0555 Uiso 1.0 2 calc R . .
H50 H -0.1398 1.1455 0.2782 0.0627 Uiso 1.0 2 calc R . .
H51 H -0.1385 1.0132 0.3645 0.0632 Uiso 1.0 2 calc R . .
H52 H -0.0627 0.8802 0.3161 0.0529 Uiso 1.0 2 calc R . .
H53 H 0.0772 0.4911 0.1413 0.0385 Uiso 1.0 2 calc R . .
H54 H 0.2130 0.3892 0.1340 0.0435 Uiso 1.0 2 calc R . .
H55 H 0.3040 0.3684 0.2394 0.0474 Uiso 1.0 2 calc R . .
H56 H 0.2589 0.4490 0.3545 0.0435 Uiso 1.0 2 calc R . .
H60 H -0.1609 0.7729 0.3935 0.0416 Uiso 1.0 2 calc R . .
H63 H -0.3092 0.7575 0.1215 0.0501 Uiso 1.0 2 calc R . .
H64 H -0.2741 0.6649 0.0148 0.0529 Uiso 1.0 2 calc R . .
H65 H -0.1434 0.5570 0.0061 0.0495 Uiso 1.0 2 calc R . .
H66 H -0.0427 0.5386 0.1022 0.0388 Uiso 1.0 2 calc R . .
H71A H 0.2014 0.5812 0.4407 0.0590 Uiso 1.0 2 calc R . .
H71B H 0.1420 0.5088 0.4833 0.0590 Uiso 1.0 2 calc R . .
H71C H 0.1018 0.6122 0.4887 0.0590 Uiso 1.0 2 calc R . .
H72A H -0.3369 0.7918 0.2811 0.0654 Uiso 1.0 2 calc R . .
H72B H -0.2820 0.8641 0.2301 0.0654 Uiso 1.0 2 calc R . .
H72C H -0.2696 0.8331 0.3246 0.0654 Uiso 1.0 2 calc R . .
H74 H 0.0330 0.8152 0.4355 0.0577 Uiso 1.0 2 calc R . .
H75 H 0.0566 0.8540 0.5616 0.0673 Uiso 1.0 2 calc R . .
H76 H 0.0062 0.7746 0.6845 0.0579 Uiso 1.0 2 calc R . .
H77 H -0.0635 0.6550 0.6801 0.0545 Uiso 1.0 2 calc R . .
H78 H -0.0871 0.6163 0.5537 0.0519 Uiso 1.0 2 calc R . .
H79 H 0.5026 0.6454 0.3514 0.0517 Uiso 1.0 2 calc R . .
H80 H 0.6034 0.6464 0.2291 0.0612 Uiso 1.0 2 calc R . .
H81 H 0.6517 0.5194 0.1600 0.0627 Uiso 1.0 2 calc R . .
H82 H 0.5978 0.3896 0.2086 0.0538 Uiso 1.0 2 calc R . .
H86 H 0.2769 0.3687 0.5867 0.0403 Uiso 1.0 2 calc R . .
H89 H 0.2126 0.6982 0.6794 0.0525 Uiso 1.0 2 calc R . .
H90 H 0.2656 0.8291 0.6279 0.0567 Uiso 1.0 2 calc R . .
H91 H 0.3715 0.8322 0.5104 0.0551 Uiso 1.0 2 calc R . .
H92 H 0.4271 0.7068 0.4409 0.0504 Uiso 1.0 2 calc R . .
H97A H 0.4556 0.2472 0.3588 0.0580 Uiso 1.0 2 calc R . .
H97B H 0.5566 0.2596 0.3199 0.0580 Uiso 1.0 2 calc R . .
H97C H 0.4749 0.2903 0.2658 0.0580 Uiso 1.0 2 calc R . .
H98A H 0.1421 0.5511 0.6683 0.0577 Uiso 1.0 2 calc R . .
H98B H 0.2181 0.5269 0.7288 0.0577 Uiso 1.0 2 calc R . .
H98C H 0.2003 0.4526 0.6769 0.0577 Uiso 1.0 2 calc R . .
H100 H 0.4515 0.2008 0.5477 0.0590 Uiso 1.0 2 calc R . .
H101 H 0.4347 0.0562 0.5424 0.0753 Uiso 1.0 2 calc R . .
H102 H 0.3225 0.0273 0.4729 0.0721 Uiso 1.0 2 calc R . .
H103 H 0.2316 0.1440 0.4050 0.0679 Uiso 1.0 2 calc R . .
H104 H 0.2524 0.2884 0.4071 0.0577 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C5 1.378(4) yes . .
N1 C6 1.402(5) yes . .
N1 C19 1.448(4) yes . .
N2 C9 1.393(5) yes . .
N2 C10 1.376(4) yes . .
N2 C20 1.441(5) yes . .
N3 C31 1.379(4) yes . .
N3 C32 1.399(4) yes . .
N3 C45 1.450(4) yes . .
N4 C35 1.390(4) yes . .
N4 C36 1.378(4) yes . .
N4 C46 1.450(4) yes . .
N5 C57 1.386(4) yes . .
N5 C58 1.398(4) yes . .
N5 C71 1.455(4) yes . .
N6 C61 1.387(4) yes . .
N6 C62 1.383(4) yes . .
N6 C72 1.448(4) yes . .
N7 C83 1.392(4) yes . .
N7 C84 1.383(4) yes . .
N7 C97 1.444(5) yes . .
N8 C87 1.380(4) yes . .
N8 C88 1.377(5) yes . .
N8 C98 1.448(4) yes . .
C1 C2 1.367(6) yes . .
C1 C18 1.398(5) yes . .
C2 C3 1.390(6) yes . .
C3 C4 1.379(5) yes . .
C4 C5 1.382(6) yes . .
C5 C18 1.413(5) yes . .
C6 C7 1.416(5) yes . .
C6 C17 1.418(4) yes . .
C7 C8 1.386(5) yes . .
C7 C21 1.490(4) yes . .
C8 C9 1.391(4) yes . .
C9 C16 1.410(5) yes . .
C10 C11 1.397(5) yes . .
C10 C15 1.405(5) yes . .
C11 C12 1.374(5) yes . .
C12 C13 1.383(6) yes . .
C13 C14 1.375(5) yes . .
C14 C15 1.395(4) yes . .
C15 C16 1.451(4) yes . .
C16 C17 1.412(5) yes . .
C17 C18 1.440(5) yes . .
C21 C22 1.373(5) yes . .
C21 C26 1.389(5) yes . .
C22 C23 1.365(5) yes . .
C23 C24 1.383(5) yes . .
C24 C25 1.368(6) yes . .
C25 C26 1.375(5) yes . .
C27 C28 1.383(5) yes . .
C27 C44 1.400(4) yes . .
C28 C29 1.396(5) yes . .
C29 C30 1.371(5) yes . .
C30 C31 1.398(5) yes . .
C31 C44 1.410(4) yes . .
C32 C33 1.416(5) yes . .
C32 C43 1.410(4) yes . .
C33 C34 1.384(4) yes . .
C33 C47 1.485(4) yes . .
C34 C35 1.395(4) yes . .
C35 C42 1.409(4) yes . .
C36 C37 1.376(4) yes . .
C36 C41 1.428(4) yes . .
C37 C38 1.374(4) yes . .
C38 C39 1.404(5) yes . .
C39 C40 1.373(4) yes . .
C40 C41 1.399(4) yes . .
C41 C42 1.445(4) yes . .
C42 C43 1.418(4) yes . .
C43 C44 1.454(5) yes . .
C47 C48 1.396(4) yes . .
C47 C52 1.389(4) yes . .
C48 C49 1.380(5) yes . .
C49 C50 1.379(5) yes . .
C50 C51 1.385(5) yes . .
C51 C52 1.374(5) yes . .
C53 C54 1.381(4) yes . .
C53 C70 1.405(4) yes . .
C54 C55 1.397(5) yes . .
C55 C56 1.380(5) yes . .
C56 C57 1.383(4) yes . .
C57 C70 1.412(4) yes . .
C58 C59 1.402(4) yes . .
C58 C69 1.417(4) yes . .
C59 C60 1.382(5) yes . .
C59 C73 1.506(4) yes . .
C60 C61 1.406(4) yes . .
C61 C68 1.404(4) yes . .
C62 C63 1.402(5) yes . .
C62 C67 1.405(4) yes . .
C63 C64 1.375(5) yes . .
C64 C65 1.385(5) yes . .
C65 C66 1.380(5) yes . .
C66 C67 1.399(4) yes . .
C67 C68 1.457(4) yes . .
C68 C69 1.416(4) yes . .
C69 C70 1.447(4) yes . .
C73 C74 1.376(6) yes . .
C73 C78 1.380(4) yes . .
C74 C75 1.388(5) yes . .
C75 C76 1.383(5) yes . .
C76 C77 1.368(6) yes . .
C77 C78 1.391(5) yes . .
C79 C80 1.383(4) yes . .
C79 C96 1.403(5) yes . .
C80 C81 1.391(6) yes . .
C81 C82 1.363(6) yes . .
C82 C83 1.395(4) yes . .
C83 C96 1.409(5) yes . .
C84 C85 1.416(4) yes . .
C84 C95 1.416(5) yes . .
C85 C86 1.389(4) yes . .
C85 C99 1.498(5) yes . .
C86 C87 1.385(5) yes . .
C87 C94 1.418(4) yes . .
C88 C89 1.385(5) yes . .
C88 C93 1.415(4) yes . .
C89 C90 1.380(5) yes . .
C90 C91 1.377(5) yes . .
C91 C92 1.379(5) yes . .
C92 C93 1.396(5) yes . .
C93 C94 1.438(5) yes . .
C94 C95 1.419(4) yes . .
C95 C96 1.443(4) yes . .
C99 C100 1.382(5) yes . .
C99 C104 1.382(6) yes . .
C100 C101 1.373(6) yes . .
C101 C102 1.380(7) yes . .
C102 C103 1.367(5) yes . .
C103 C104 1.381(6) yes . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C8 H8 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C34 H34 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C46 H46A 0.980 no . .
C46 H46B 0.980 no . .
C46 H46C 0.980 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C60 H60 0.950 no . .
C63 H63 0.950 no . .
C64 H64 0.950 no . .
C65 H65 0.950 no . .
C66 H66 0.950 no . .
C71 H71A 0.980 no . .
C71 H71B 0.980 no . .
C71 H71C 0.980 no . .
C72 H72A 0.980 no . .
C72 H72B 0.980 no . .
C72 H72C 0.980 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C76 H76 0.950 no . .
C77 H77 0.950 no . .
C78 H78 0.950 no . .
C79 H79 0.950 no . .
C80 H80 0.950 no . .
C81 H81 0.950 no . .
C82 H82 0.950 no . .
C86 H86 0.950 no . .
C89 H89 0.950 no . .
C90 H90 0.950 no . .
C91 H91 0.950 no . .
C92 H92 0.950 no . .
C97 H97A 0.980 no . .
C97 H97B 0.980 no . .
C97 H97C 0.980 no . .
C98 H98A 0.980 no . .
C98 H98B 0.980 no . .
C98 H98C 0.980 no . .
C100 H100 0.950 no . .
C101 H101 0.950 no . .
C102 H102 0.950 no . .
C103 H103 0.950 no . .
C104 H104 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C5 N1 C6 108.6(3) yes . . .
C5 N1 C19 123.1(3) yes . . .
C6 N1 C19 128.3(3) yes . . .
C9 N2 C10 108.5(3) yes . . .
C9 N2 C20 124.3(3) yes . . .
C10 N2 C20 127.0(3) yes . . .
C31 N3 C32 108.0(3) yes . . .
C31 N3 C45 122.7(3) yes . . .
C32 N3 C45 128.8(3) yes . . .
C35 N4 C36 108.9(3) yes . . .
C35 N4 C46 126.9(3) yes . . .
C36 N4 C46 124.2(3) yes . . .
C57 N5 C58 108.7(3) yes . . .
C57 N5 C71 122.6(3) yes . . .
C58 N5 C71 128.4(3) yes . . .
C61 N6 C62 107.9(3) yes . . .
C61 N6 C72 126.1(3) yes . . .
C62 N6 C72 125.9(3) yes . . .
C83 N7 C84 108.8(3) yes . . .
C83 N7 C97 122.7(3) yes . . .
C84 N7 C97 128.5(3) yes . . .
C87 N8 C88 108.8(3) yes . . .
C87 N8 C98 125.8(3) yes . . .
C88 N8 C98 125.2(3) yes . . .
C2 C1 C18 120.2(3) yes . . .
C1 C2 C3 120.7(4) yes . . .
C2 C3 C4 120.9(4) yes . . .
C3 C4 C5 118.5(4) yes . . .
N1 C5 C4 128.8(3) yes . . .
N1 C5 C18 109.5(3) yes . . .
C4 C5 C18 121.7(3) yes . . .
N1 C6 C7 128.3(3) yes . . .
N1 C6 C17 108.4(3) yes . . .
C7 C6 C17 123.3(3) yes . . .
C6 C7 C8 117.1(3) yes . . .
C6 C7 C21 124.5(3) yes . . .
C8 C7 C21 118.4(3) yes . . .
C7 C8 C9 120.3(3) yes . . .
N2 C9 C8 127.2(3) yes . . .
N2 C9 C16 109.2(3) yes . . .
C8 C9 C16 123.6(3) yes . . .
N2 C10 C11 128.0(4) yes . . .
N2 C10 C15 109.5(3) yes . . .
C11 C10 C15 122.4(3) yes . . .
C10 C11 C12 117.6(4) yes . . .
C11 C12 C13 121.2(3) yes . . .
C12 C13 C14 120.8(3) yes . . .
C13 C14 C15 120.3(4) yes . . .
C10 C15 C14 117.5(3) yes . . .
C10 C15 C16 106.8(3) yes . . .
C14 C15 C16 135.7(4) yes . . .
C9 C16 C15 106.1(3) yes . . .
C9 C16 C17 117.1(3) yes . . .
C15 C16 C17 136.8(3) yes . . .
C6 C17 C16 118.6(3) yes . . .
C6 C17 C18 106.9(3) yes . . .
C16 C17 C18 134.5(3) yes . . .
C1 C18 C5 118.0(3) yes . . .
C1 C18 C17 135.3(3) yes . . .
C5 C18 C17 106.6(3) yes . . .
C7 C21 C22 123.0(3) yes . . .
C7 C21 C26 119.8(3) yes . . .
C22 C21 C26 117.2(3) yes . . .
C21 C22 C23 122.2(3) yes . . .
C22 C23 C24 119.8(4) yes . . .
C23 C24 C25 119.2(3) yes . . .
C24 C25 C26 120.3(4) yes . . .
C21 C26 C25 121.2(3) yes . . .
C28 C27 C44 119.3(3) yes . . .
C27 C28 C29 121.3(3) yes . . .
C28 C29 C30 121.1(3) yes . . .
C29 C30 C31 117.7(3) yes . . .
N3 C31 C30 127.7(3) yes . . .
N3 C31 C44 109.8(3) yes . . .
C30 C31 C44 122.6(3) yes . . .
N3 C32 C33 127.2(3) yes . . .
N3 C32 C43 109.5(3) yes . . .
C33 C32 C43 123.3(3) yes . . .
C32 C33 C34 116.8(3) yes . . .
C32 C33 C47 124.4(3) yes . . .
C34 C33 C47 118.6(3) yes . . .
C33 C34 C35 120.4(3) yes . . .
N4 C35 C34 127.1(3) yes . . .
N4 C35 C42 109.3(3) yes . . .
C34 C35 C42 123.5(3) yes . . .
N4 C36 C37 128.3(3) yes . . .
N4 C36 C41 108.7(3) yes . . .
C37 C36 C41 123.0(3) yes . . .
C36 C37 C38 118.3(3) yes . . .
C37 C38 C39 120.7(3) yes . . .
C38 C39 C40 120.7(3) yes . . .
C39 C40 C41 120.7(3) yes . . .
C36 C41 C40 116.7(3) yes . . .
C36 C41 C42 106.5(3) yes . . .
C40 C41 C42 136.8(3) yes . . .
C35 C42 C41 106.4(3) yes . . .
C35 C42 C43 116.6(3) yes . . .
C41 C42 C43 136.9(3) yes . . .
C32 C43 C42 118.9(3) yes . . .
C32 C43 C44 106.0(3) yes . . .
C42 C43 C44 135.1(3) yes . . .
C27 C44 C31 118.1(3) yes . . .
C27 C44 C43 135.3(3) yes . . .
C31 C44 C43 106.6(3) yes . . .
C33 C47 C48 120.5(3) yes . . .
C33 C47 C52 121.7(3) yes . . .
C48 C47 C52 117.8(3) yes . . .
C47 C48 C49 120.8(3) yes . . .
C48 C49 C50 120.3(3) yes . . .
C49 C50 C51 119.6(3) yes . . .
C50 C51 C52 119.8(3) yes . . .
C47 C52 C51 121.7(3) yes . . .
C54 C53 C70 120.1(3) yes . . .
C53 C54 C55 120.7(3) yes . . .
C54 C55 C56 120.7(3) yes . . .
C55 C56 C57 118.4(3) yes . . .
N5 C57 C56 128.3(3) yes . . .
N5 C57 C70 109.0(3) yes . . .
C56 C57 C70 122.6(3) yes . . .
N5 C58 C59 128.0(3) yes . . .
N5 C58 C69 108.7(3) yes . . .
C59 C58 C69 123.3(3) yes . . .
C58 C59 C60 117.9(3) yes . . .
C58 C59 C73 123.6(3) yes . . .
C60 C59 C73 118.5(3) yes . . .
C59 C60 C61 119.5(3) yes . . .
N6 C61 C60 126.2(3) yes . . .
N6 C61 C68 110.1(3) yes . . .
C60 C61 C68 123.7(3) yes . . .
N6 C62 C63 127.6(3) yes . . .
N6 C62 C67 109.6(3) yes . . .
C63 C62 C67 122.8(3) yes . . .
C62 C63 C64 117.2(3) yes . . .
C63 C64 C65 121.3(3) yes . . .
C64 C65 C66 121.3(3) yes . . .
C65 C66 C67 119.7(3) yes . . .
C62 C67 C66 117.7(3) yes . . .
C62 C67 C68 106.6(3) yes . . .
C66 C67 C68 135.6(3) yes . . .
C61 C68 C67 105.7(3) yes . . .
C61 C68 C69 116.9(3) yes . . .
C67 C68 C69 137.3(3) yes . . .
C58 C69 C68 118.7(3) yes . . .
C58 C69 C70 106.5(3) yes . . .
C68 C69 C70 134.8(3) yes . . .
C53 C70 C57 117.5(3) yes . . .
C53 C70 C69 135.6(3) yes . . .
C57 C70 C69 107.0(3) yes . . .
C59 C73 C74 120.7(3) yes . . .
C59 C73 C78 120.6(3) yes . . .
C74 C73 C78 118.6(3) yes . . .
C73 C74 C75 120.9(3) yes . . .
C74 C75 C76 120.0(4) yes . . .
C75 C76 C77 119.5(3) yes . . .
C76 C77 C78 120.3(3) yes . . .
C73 C78 C77 120.7(4) yes . . .
C80 C79 C96 119.7(4) yes . . .
C79 C80 C81 120.8(4) yes . . .
C80 C81 C82 121.5(3) yes . . .
C81 C82 C83 117.7(4) yes . . .
N7 C83 C82 128.8(3) yes . . .
N7 C83 C96 108.5(3) yes . . .
C82 C83 C96 122.7(3) yes . . .
N7 C84 C85 128.1(3) yes . . .
N7 C84 C95 109.2(3) yes . . .
C85 C84 C95 122.6(3) yes . . .
C84 C85 C86 117.7(3) yes . . .
C84 C85 C99 124.5(3) yes . . .
C86 C85 C99 117.8(3) yes . . .
C85 C86 C87 120.3(3) yes . . .
N8 C87 C86 127.1(3) yes . . .
N8 C87 C94 109.3(3) yes . . .
C86 C87 C94 123.6(3) yes . . .
N8 C88 C89 128.8(3) yes . . .
N8 C88 C93 109.0(3) yes . . .
C89 C88 C93 122.2(3) yes . . .
C88 C89 C90 118.4(3) yes . . .
C89 C90 C91 120.5(3) yes . . .
C90 C91 C92 121.4(4) yes . . .
C91 C92 C93 120.1(3) yes . . .
C88 C93 C92 117.4(3) yes . . .
C88 C93 C94 106.9(3) yes . . .
C92 C93 C94 135.7(3) yes . . .
C87 C94 C93 106.1(3) yes . . .
C87 C94 C95 116.8(3) yes . . .
C93 C94 C95 137.1(3) yes . . .
C84 C95 C94 119.1(3) yes . . .
C84 C95 C96 106.2(3) yes . . .
C94 C95 C96 134.8(3) yes . . .
C79 C96 C83 117.5(3) yes . . .
C79 C96 C95 135.2(3) yes . . .
C83 C96 C95 107.3(3) yes . . .
C85 C99 C100 121.8(4) yes . . .
C85 C99 C104 121.0(3) yes . . .
C100 C99 C104 117.1(4) yes . . .
C99 C100 C101 121.7(4) yes . . .
C100 C101 C102 119.9(4) yes . . .
C101 C102 C103 119.7(4) yes . . .
C102 C103 C104 119.6(4) yes . . .
C99 C104 C103 121.9(3) yes . . .
C2 C1 H1 119.896 no . . .
C18 C1 H1 119.883 no . . .
C1 C2 H2 119.641 no . . .
C3 C2 H2 119.633 no . . .
C2 C3 H3 119.566 no . . .
C4 C3 H3 119.564 no . . .
C3 C4 H4 120.768 no . . .
C5 C4 H4 120.771 no . . .
C7 C8 H8 119.856 no . . .
C9 C8 H8 119.845 no . . .
C10 C11 H11 121.194 no . . .
C12 C11 H11 121.202 no . . .
C11 C12 H12 119.403 no . . .
C13 C12 H12 119.397 no . . .
C12 C13 H13 119.589 no . . .
C14 C13 H13 119.589 no . . .
C13 C14 H14 119.840 no . . .
C15 C14 H14 119.849 no . . .
N1 C19 H19A 109.468 no . . .
N1 C19 H19B 109.473 no . . .
N1 C19 H19C 109.476 no . . .
H19A C19 H19B 109.467 no . . .
H19A C19 H19C 109.472 no . . .
H19B C19 H19C 109.471 no . . .
N2 C20 H20A 109.473 no . . .
N2 C20 H20B 109.475 no . . .
N2 C20 H20C 109.470 no . . .
H20A C20 H20B 109.469 no . . .
H20A C20 H20C 109.468 no . . .
H20B C20 H20C 109.472 no . . .
C21 C22 H22 118.889 no . . .
C23 C22 H22 118.890 no . . .
C22 C23 H23 120.106 no . . .
C24 C23 H23 120.100 no . . .
C23 C24 H24 120.386 no . . .
C25 C24 H24 120.388 no . . .
C24 C25 H25 119.843 no . . .
C26 C25 H25 119.849 no . . .
C21 C26 H26 119.374 no . . .
C25 C26 H26 119.389 no . . .
C28 C27 H27 120.343 no . . .
C44 C27 H27 120.348 no . . .
C27 C28 H28 119.374 no . . .
C29 C28 H28 119.363 no . . .
C28 C29 H29 119.464 no . . .
C30 C29 H29 119.458 no . . .
C29 C30 H30 121.157 no . . .
C31 C30 H30 121.176 no . . .
C33 C34 H34 119.788 no . . .
C35 C34 H34 119.771 no . . .
C36 C37 H37 120.856 no . . .
C38 C37 H37 120.863 no . . .
C37 C38 H38 119.664 no . . .
C39 C38 H38 119.672 no . . .
C38 C39 H39 119.634 no . . .
C40 C39 H39 119.631 no . . .
C39 C40 H40 119.668 no . . .
C41 C40 H40 119.669 no . . .
N3 C45 H45A 109.473 no . . .
N3 C45 H45B 109.475 no . . .
N3 C45 H45C 109.469 no . . .
H45A C45 H45B 109.469 no . . .
H45A C45 H45C 109.474 no . . .
H45B C45 H45C 109.468 no . . .
N4 C46 H46A 109.480 no . . .
N4 C46 H46B 109.463 no . . .
N4 C46 H46C 109.483 no . . .
H46A C46 H46B 109.463 no . . .
H46A C46 H46C 109.476 no . . .
H46B C46 H46C 109.463 no . . .
C47 C48 H48 119.586 no . . .
C49 C48 H48 119.596 no . . .
C48 C49 H49 119.840 no . . .
C50 C49 H49 119.834 no . . .
C49 C50 H50 120.202 no . . .
C51 C50 H50 120.197 no . . .
C50 C51 H51 120.092 no . . .
C52 C51 H51 120.082 no . . .
C47 C52 H52 119.163 no . . .
C51 C52 H52 119.164 no . . .
C54 C53 H53 119.938 no . . .
C70 C53 H53 119.936 no . . .
C53 C54 H54 119.627 no . . .
C55 C54 H54 119.639 no . . .
C54 C55 H55 119.676 no . . .
C56 C55 H55 119.669 no . . .
C55 C56 H56 120.798 no . . .
C57 C56 H56 120.787 no . . .
C59 C60 H60 120.224 no . . .
C61 C60 H60 120.231 no . . .
C62 C63 H63 121.401 no . . .
C64 C63 H63 121.401 no . . .
C63 C64 H64 119.363 no . . .
C65 C64 H64 119.356 no . . .
C64 C65 H65 119.341 no . . .
C66 C65 H65 119.353 no . . .
C65 C66 H66 120.163 no . . .
C67 C66 H66 120.177 no . . .
N5 C71 H71A 109.477 no . . .
N5 C71 H71B 109.474 no . . .
N5 C71 H71C 109.472 no . . .
H71A C71 H71B 109.475 no . . .
H71A C71 H71C 109.468 no . . .
H71B C71 H71C 109.462 no . . .
N6 C72 H72A 109.474 no . . .
N6 C72 H72B 109.479 no . . .
N6 C72 H72C 109.472 no . . .
H72A C72 H72B 109.463 no . . .
H72A C72 H72C 109.475 no . . .
H72B C72 H72C 109.464 no . . .
C73 C74 H74 119.551 no . . .
C75 C74 H74 119.555 no . . .
C74 C75 H75 120.018 no . . .
C76 C75 H75 120.023 no . . .
C75 C76 H76 120.259 no . . .
C77 C76 H76 120.246 no . . .
C76 C77 H77 119.841 no . . .
C78 C77 H77 119.864 no . . .
C73 C78 H78 119.659 no . . .
C77 C78 H78 119.647 no . . .
C80 C79 H79 120.126 no . . .
C96 C79 H79 120.139 no . . .
C79 C80 H80 119.616 no . . .
C81 C80 H80 119.606 no . . .
C80 C81 H81 119.236 no . . .
C82 C81 H81 119.221 no . . .
C81 C82 H82 121.126 no . . .
C83 C82 H82 121.142 no . . .
C85 C86 H86 119.852 no . . .
C87 C86 H86 119.847 no . . .
C88 C89 H89 120.792 no . . .
C90 C89 H89 120.785 no . . .
C89 C90 H90 119.749 no . . .
C91 C90 H90 119.751 no . . .
C90 C91 H91 119.316 no . . .
C92 C91 H91 119.307 no . . .
C91 C92 H92 119.946 no . . .
C93 C92 H92 119.945 no . . .
N7 C97 H97A 109.476 no . . .
N7 C97 H97B 109.470 no . . .
N7 C97 H97C 109.472 no . . .
H97A C97 H97B 109.475 no . . .
H97A C97 H97C 109.469 no . . .
H97B C97 H97C 109.466 no . . .
N8 C98 H98A 109.469 no . . .
N8 C98 H98B 109.467 no . . .
N8 C98 H98C 109.469 no . . .
H98A C98 H98B 109.469 no . . .
H98A C98 H98C 109.479 no . . .
H98B C98 H98C 109.474 no . . .
C99 C100 H100 119.159 no . . .
C101 C100 H100 119.181 no . . .
C100 C101 H101 120.038 no . . .
C102 C101 H101 120.051 no . . .
C101 C102 H102 120.134 no . . .
C103 C102 H102 120.135 no . . .
C102 C103 H103 120.188 no . . .
C104 C103 H103 120.182 no . . .
C99 C104 H104 119.050 no . . .
C103 C104 H104 119.049 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N1 C6 C7 179.6(3) no . . . .
C5 N1 C6 C17 -0.1(3) no . . . .
C6 N1 C5 C4 179.1(3) no . . . .
C6 N1 C5 C18 0.0(3) no . . . .
C19 N1 C5 C4 1.2(5) no . . . .
C19 N1 C5 C18 -177.8(3) no . . . .
C19 N1 C6 C7 -2.8(5) no . . . .
C19 N1 C6 C17 177.6(3) no . . . .
C9 N2 C10 C11 -178.1(3) no . . . .
C9 N2 C10 C15 -0.4(3) no . . . .
C10 N2 C9 C8 -178.4(3) no . . . .
C10 N2 C9 C16 0.9(3) no . . . .
C20 N2 C9 C8 -4.0(5) no . . . .
C20 N2 C9 C16 175.4(3) no . . . .
C20 N2 C10 C11 7.7(5) no . . . .
C20 N2 C10 C15 -174.6(3) no . . . .
C31 N3 C32 C33 179.1(3) no . . . .
C31 N3 C32 C43 -0.9(3) no . . . .
C32 N3 C31 C30 180.0(3) no . . . .
C32 N3 C31 C44 -0.4(3) no . . . .
C45 N3 C31 C30 7.7(5) no . . . .
C45 N3 C31 C44 -172.7(3) no . . . .
C45 N3 C32 C33 -9.3(5) no . . . .
C45 N3 C32 C43 170.7(3) no . . . .
C35 N4 C36 C37 177.3(3) no . . . .
C35 N4 C36 C41 -1.1(3) no . . . .
C36 N4 C35 C34 -174.5(3) no . . . .
C36 N4 C35 C42 2.5(3) no . . . .
C46 N4 C35 C34 6.8(5) no . . . .
C46 N4 C35 C42 -176.1(3) no . . . .
C46 N4 C36 C37 -3.9(5) no . . . .
C46 N4 C36 C41 177.6(3) no . . . .
C57 N5 C58 C59 -179.9(3) no . . . .
C57 N5 C58 C69 -0.4(3) no . . . .
C58 N5 C57 C56 178.9(3) no . . . .
C58 N5 C57 C70 0.8(3) no . . . .
C71 N5 C57 C56 -5.8(5) no . . . .
C71 N5 C57 C70 176.0(3) no . . . .
C71 N5 C58 C59 5.2(5) no . . . .
C71 N5 C58 C69 -175.3(3) no . . . .
C61 N6 C62 C63 177.5(3) no . . . .
C61 N6 C62 C67 -1.3(4) no . . . .
C62 N6 C61 C60 -176.0(3) no . . . .
C62 N6 C61 C68 2.4(4) no . . . .
C72 N6 C61 C60 2.9(5) no . . . .
C72 N6 C61 C68 -178.7(3) no . . . .
C72 N6 C62 C63 -1.4(5) no . . . .
C72 N6 C62 C67 179.8(3) no . . . .
C83 N7 C84 C85 -180.0(3) no . . . .
C83 N7 C84 C95 1.4(3) no . . . .
C84 N7 C83 C82 178.7(3) no . . . .
C84 N7 C83 C96 -1.5(3) no . . . .
C97 N7 C83 C82 1.0(5) no . . . .
C97 N7 C83 C96 -179.2(3) no . . . .
C97 N7 C84 C85 -2.5(5) no . . . .
C97 N7 C84 C95 178.9(3) no . . . .
C87 N8 C88 C89 179.1(3) no . . . .
C87 N8 C88 C93 -1.2(4) no . . . .
C88 N8 C87 C86 -177.5(3) no . . . .
C88 N8 C87 C94 0.9(4) no . . . .
C98 N8 C87 C86 -2.7(5) no . . . .
C98 N8 C87 C94 175.7(3) no . . . .
C98 N8 C88 C89 4.3(5) no . . . .
C98 N8 C88 C93 -176.0(3) no . . . .
C2 C1 C18 C5 -0.7(5) no . . . .
C2 C1 C18 C17 179.1(3) no . . . .
C18 C1 C2 C3 0.7(5) no . . . .
C1 C2 C3 C4 -0.8(5) no . . . .
C2 C3 C4 C5 0.9(5) no . . . .
C3 C4 C5 N1 -179.9(3) no . . . .
C3 C4 C5 C18 -0.9(5) no . . . .
N1 C5 C18 C1 180.0(3) no . . . .
N1 C5 C18 C17 0.1(3) no . . . .
C4 C5 C18 C1 0.8(5) no . . . .
C4 C5 C18 C17 -179.0(3) no . . . .
N1 C6 C7 C8 178.0(3) no . . . .
N1 C6 C7 C21 -4.3(5) no . . . .
N1 C6 C17 C16 -179.1(2) no . . . .
N1 C6 C17 C18 0.1(3) no . . . .
C7 C6 C17 C16 1.2(4) no . . . .
C7 C6 C17 C18 -179.5(3) no . . . .
C17 C6 C7 C8 -2.4(4) no . . . .
C17 C6 C7 C21 175.3(3) no . . . .
C6 C7 C8 C9 0.1(4) no . . . .
C6 C7 C21 C22 88.1(4) no . . . .
C6 C7 C21 C26 -95.5(4) no . . . .
C8 C7 C21 C22 -94.3(4) no . . . .
C8 C7 C21 C26 82.1(4) no . . . .
C21 C7 C8 C9 -177.7(3) no . . . .
C7 C8 C9 N2 -177.4(3) no . . . .
C7 C8 C9 C16 3.3(5) no . . . .
N2 C9 C16 C15 -1.1(3) no . . . .
N2 C9 C16 C17 176.2(2) no . . . .
C8 C9 C16 C15 178.3(3) no . . . .
C8 C9 C16 C17 -4.4(4) no . . . .
N2 C10 C11 C12 -179.4(3) no . . . .
N2 C10 C15 C14 177.5(3) no . . . .
N2 C10 C15 C16 -0.3(3) no . . . .
C11 C10 C15 C14 -4.6(5) no . . . .
C11 C10 C15 C16 177.6(3) no . . . .
C15 C10 C11 C12 3.2(5) no . . . .
C10 C11 C12 C13 -0.3(5) no . . . .
C11 C12 C13 C14 -1.1(5) no . . . .
C12 C13 C14 C15 -0.4(5) no . . . .
C13 C14 C15 C10 3.2(4) no . . . .
C13 C14 C15 C16 -179.9(3) no . . . .
C10 C15 C16 C9 0.8(3) no . . . .
C10 C15 C16 C17 -175.7(3) no . . . .
C14 C15 C16 C9 -176.3(3) no . . . .
C14 C15 C16 C17 7.2(6) no . . . .
C9 C16 C17 C6 2.1(4) no . . . .
C9 C16 C17 C18 -176.9(3) no . . . .
C15 C16 C17 C6 178.3(3) no . . . .
C15 C16 C17 C18 -0.7(6) no . . . .
C6 C17 C18 C1 -180.0(3) no . . . .
C6 C17 C18 C5 -0.1(3) no . . . .
C16 C17 C18 C1 -0.9(6) no . . . .
C16 C17 C18 C5 179.0(3) no . . . .
C7 C21 C22 C23 178.6(3) no . . . .
C7 C21 C26 C25 -178.7(3) no . . . .
C22 C21 C26 C25 -2.0(6) no . . . .
C26 C21 C22 C23 2.1(6) no . . . .
C21 C22 C23 C24 -0.9(7) no . . . .
C22 C23 C24 C25 -0.6(7) no . . . .
C23 C24 C25 C26 0.7(7) no . . . .
C24 C25 C26 C21 0.7(7) no . . . .
C28 C27 C44 C31 0.9(4) no . . . .
C28 C27 C44 C43 179.9(3) no . . . .
C44 C27 C28 C29 -1.7(5) no . . . .
C27 C28 C29 C30 1.2(5) no . . . .
C28 C29 C30 C31 0.1(5) no . . . .
C29 C30 C31 N3 178.7(3) no . . . .
C29 C30 C31 C44 -0.9(5) no . . . .
N3 C31 C44 C27 -179.3(3) no . . . .
N3 C31 C44 C43 1.5(3) no . . . .
C30 C31 C44 C27 0.4(4) no . . . .
C30 C31 C44 C43 -178.9(3) no . . . .
N3 C32 C33 C34 173.3(3) no . . . .
N3 C32 C33 C47 -12.3(5) no . . . .
N3 C32 C43 C42 -177.2(2) no . . . .
N3 C32 C43 C44 1.8(3) no . . . .
C33 C32 C43 C42 2.9(4) no . . . .
C33 C32 C43 C44 -178.2(3) no . . . .
C43 C32 C33 C34 -6.8(4) no . . . .
C43 C32 C33 C47 167.6(3) no . . . .
C32 C33 C34 C35 4.8(4) no . . . .
C32 C33 C47 C48 -58.1(5) no . . . .
C32 C33 C47 C52 125.3(3) no . . . .
C34 C33 C47 C48 116.3(3) no . . . .
C34 C33 C47 C52 -60.3(4) no . . . .
C47 C33 C34 C35 -170.0(3) no . . . .
C33 C34 C35 N4 177.7(3) no . . . .
C33 C34 C35 C42 1.0(5) no . . . .
N4 C35 C42 C41 -2.9(3) no . . . .
N4 C35 C42 C43 177.8(2) no . . . .
C34 C35 C42 C41 174.3(3) no . . . .
C34 C35 C42 C43 -5.0(4) no . . . .
N4 C36 C37 C38 -178.6(3) no . . . .
N4 C36 C41 C40 178.8(2) no . . . .
N4 C36 C41 C42 -0.7(3) no . . . .
C37 C36 C41 C40 0.2(4) no . . . .
C37 C36 C41 C42 -179.2(3) no . . . .
C41 C36 C37 C38 -0.3(5) no . . . .
C36 C37 C38 C39 0.3(5) no . . . .
C37 C38 C39 C40 -0.1(5) no . . . .
C38 C39 C40 C41 -0.0(5) no . . . .
C39 C40 C41 C36 -0.1(4) no . . . .
C39 C40 C41 C42 179.2(3) no . . . .
C36 C41 C42 C35 2.2(3) no . . . .
C36 C41 C42 C43 -178.8(3) no . . . .
C40 C41 C42 C35 -177.1(4) no . . . .
C40 C41 C42 C43 1.9(6) no . . . .
C35 C42 C43 C32 3.0(4) no . . . .
C35 C42 C43 C44 -175.6(3) no . . . .
C41 C42 C43 C32 -176.0(3) no . . . .
C41 C42 C43 C44 5.4(6) no . . . .
C32 C43 C44 C27 179.0(3) no . . . .
C32 C43 C44 C31 -2.0(3) no . . . .
C42 C43 C44 C27 -2.3(6) no . . . .
C42 C43 C44 C31 176.7(3) no . . . .
C33 C47 C48 C49 -176.3(3) no . . . .
C33 C47 C52 C51 176.8(3) no . . . .
C48 C47 C52 C51 0.1(5) no . . . .
C52 C47 C48 C49 0.5(5) no . . . .
C47 C48 C49 C50 -0.6(6) no . . . .
C48 C49 C50 C51 0.2(6) no . . . .
C49 C50 C51 C52 0.4(6) no . . . .
C50 C51 C52 C47 -0.5(6) no . . . .
C54 C53 C70 C57 0.2(4) no . . . .
C54 C53 C70 C69 179.8(3) no . . . .
C70 C53 C54 C55 -0.6(5) no . . . .
C53 C54 C55 C56 0.3(5) no . . . .
C54 C55 C56 C57 0.5(5) no . . . .
C55 C56 C57 N5 -178.9(3) no . . . .
C55 C56 C57 C70 -1.0(5) no . . . .
N5 C57 C70 C53 178.9(3) no . . . .
N5 C57 C70 C69 -0.8(3) no . . . .
C56 C57 C70 C53 0.7(5) no . . . .
C56 C57 C70 C69 -179.1(3) no . . . .
N5 C58 C59 C60 178.1(3) no . . . .
N5 C58 C59 C73 0.1(5) no . . . .
N5 C58 C69 C68 -179.2(2) no . . . .
N5 C58 C69 C70 -0.0(3) no . . . .
C59 C58 C69 C68 0.3(4) no . . . .
C59 C58 C69 C70 179.4(3) no . . . .
C69 C58 C59 C60 -1.2(5) no . . . .
C69 C58 C59 C73 -179.3(3) no . . . .
C58 C59 C60 C61 0.7(5) no . . . .
C58 C59 C73 C74 93.4(4) no . . . .
C58 C59 C73 C78 -87.4(4) no . . . .
C60 C59 C73 C74 -84.6(4) no . . . .
C60 C59 C73 C78 94.5(4) no . . . .
C73 C59 C60 C61 178.8(3) no . . . .
C59 C60 C61 N6 179.0(3) no . . . .
C59 C60 C61 C68 0.8(5) no . . . .
N6 C61 C68 C67 -2.5(3) no . . . .
N6 C61 C68 C69 179.9(3) no . . . .
C60 C61 C68 C67 175.9(3) no . . . .
C60 C61 C68 C69 -1.7(5) no . . . .
N6 C62 C63 C64 -176.8(3) no . . . .
N6 C62 C67 C66 177.2(3) no . . . .
N6 C62 C67 C68 -0.2(3) no . . . .
C63 C62 C67 C66 -1.7(5) no . . . .
C63 C62 C67 C68 -179.1(3) no . . . .
C67 C62 C63 C64 1.9(5) no . . . .
C62 C63 C64 C65 -0.7(5) no . . . .
C63 C64 C65 C66 -0.5(5) no . . . .
C64 C65 C66 C67 0.7(5) no . . . .
C65 C66 C67 C62 0.4(4) no . . . .
C65 C66 C67 C68 176.9(3) no . . . .
C62 C67 C68 C61 1.7(3) no . . . .
C62 C67 C68 C69 178.5(3) no . . . .
C66 C67 C68 C61 -175.0(3) no . . . .
C66 C67 C68 C69 1.8(6) no . . . .
C61 C68 C69 C58 1.1(4) no . . . .
C61 C68 C69 C70 -177.7(3) no . . . .
C67 C68 C69 C58 -175.4(3) no . . . .
C67 C68 C69 C70 5.7(6) no . . . .
C58 C69 C70 C53 -179.1(3) no . . . .
C58 C69 C70 C57 0.5(3) no . . . .
C68 C69 C70 C53 -0.2(6) no . . . .
C68 C69 C70 C57 179.4(3) no . . . .
C59 C73 C74 C75 -179.6(3) no . . . .
C59 C73 C78 C77 179.6(3) no . . . .
C74 C73 C78 C77 -1.2(5) no . . . .
C78 C73 C74 C75 1.2(5) no . . . .
C73 C74 C75 C76 -1.0(5) no . . . .
C74 C75 C76 C77 0.7(5) no . . . .
C75 C76 C77 C78 -0.7(5) no . . . .
C76 C77 C78 C73 1.0(5) no . . . .
C80 C79 C96 C83 0.8(5) no . . . .
C80 C79 C96 C95 179.6(3) no . . . .
C96 C79 C80 C81 -1.2(5) no . . . .
C79 C80 C81 C82 0.8(6) no . . . .
C80 C81 C82 C83 -0.1(5) no . . . .
C81 C82 C83 N7 179.5(3) no . . . .
C81 C82 C83 C96 -0.3(5) no . . . .
N7 C83 C96 C79 -179.9(3) no . . . .
N7 C83 C96 C95 1.0(3) no . . . .
C82 C83 C96 C79 -0.1(5) no . . . .
C82 C83 C96 C95 -179.1(3) no . . . .
N7 C84 C85 C86 -178.6(3) no . . . .
N7 C84 C85 C99 -0.9(5) no . . . .
N7 C84 C95 C94 178.5(3) no . . . .
N7 C84 C95 C96 -0.7(3) no . . . .
C85 C84 C95 C94 -0.2(5) no . . . .
C85 C84 C95 C96 -179.5(3) no . . . .
C95 C84 C85 C86 -0.1(5) no . . . .
C95 C84 C85 C99 177.6(3) no . . . .
C84 C85 C86 C87 0.4(5) no . . . .
C84 C85 C99 C100 95.5(4) no . . . .
C84 C85 C99 C104 -88.4(4) no . . . .
C86 C85 C99 C100 -86.7(4) no . . . .
C86 C85 C99 C104 89.3(3) no . . . .
C99 C85 C86 C87 -177.4(3) no . . . .
C85 C86 C87 N8 177.7(3) no . . . .
C85 C86 C87 C94 -0.5(5) no . . . .
N8 C87 C94 C93 -0.3(3) no . . . .
N8 C87 C94 C95 -178.3(3) no . . . .
C86 C87 C94 C93 178.2(3) no . . . .
C86 C87 C94 C95 0.1(5) no . . . .
N8 C88 C89 C90 179.2(3) no . . . .
N8 C88 C93 C92 -179.3(3) no . . . .
N8 C88 C93 C94 1.0(4) no . . . .
C89 C88 C93 C92 0.4(5) no . . . .
C89 C88 C93 C94 -179.3(3) no . . . .
C93 C88 C89 C90 -0.4(5) no . . . .
C88 C89 C90 C91 0.1(5) no . . . .
C89 C90 C91 C92 0.2(6) no . . . .
C90 C91 C92 C93 -0.2(5) no . . . .
C91 C92 C93 C88 -0.1(5) no . . . .
C91 C92 C93 C94 179.5(3) no . . . .
C88 C93 C94 C87 -0.4(3) no . . . .
C88 C93 C94 C95 177.0(3) no . . . .
C92 C93 C94 C87 179.9(4) no . . . .
C92 C93 C94 C95 -2.7(7) no . . . .
C87 C94 C95 C84 0.2(4) no . . . .
C87 C94 C95 C96 179.2(3) no . . . .
C93 C94 C95 C84 -177.0(3) no . . . .
C93 C94 C95 C96 2.0(6) no . . . .
C84 C95 C96 C79 -179.0(3) no . . . .
C84 C95 C96 C83 -0.2(3) no . . . .
C94 C95 C96 C79 1.9(6) no . . . .
C94 C95 C96 C83 -179.3(3) no . . . .
C85 C99 C100 C101 178.3(3) no . . . .
C85 C99 C104 C103 -177.2(3) no . . . .
C100 C99 C104 C103 -1.0(4) no . . . .
C104 C99 C100 C101 2.1(4) no . . . .
C99 C100 C101 C102 -2.2(5) no . . . .
C100 C101 C102 C103 1.0(5) no . . . .
C101 C102 C103 C104 0.1(5) no . . . .
C102 C103 C104 C99 -0.1(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C1 3.580(4) no . .
N1 C21 3.132(5) no . .
N2 C14 3.565(5) no . .
N2 C17 3.594(5) no . .
N3 C27 3.584(4) no . .
N3 C47 3.112(4) no . .
N3 C48 3.405(5) no . .
N4 C40 3.573(4) no . .
N4 C43 3.594(4) no . .
N5 C53 3.584(4) no . .
N5 C73 3.098(4) no . .
N6 C66 3.578(4) no . .
N6 C69 3.596(4) no . .
N7 C79 3.581(5) no . .
N7 C99 3.122(4) no . .
N8 C92 3.568(5) no . .
N8 C95 3.594(4) no . .
C1 C4 2.796(5) no . .
C1 C14 3.544(6) no . .
C1 C16 3.425(5) no . .
C2 C5 2.751(5) no . .
C3 C18 2.781(6) no . .
C4 C19 3.037(5) no . .
C6 C9 2.733(5) no . .
C6 C22 3.440(5) no . .
C6 C26 3.460(5) no . .
C7 C16 2.871(4) no . .
C7 C19 3.178(5) no . .
C8 C10 3.599(4) no . .
C8 C17 2.825(5) no . .
C8 C20 3.049(5) no . .
C8 C22 3.378(5) no . .
C8 C26 3.255(5) no . .
C10 C13 2.738(5) no . .
C11 C14 2.800(6) no . .
C11 C20 3.106(5) no . .
C12 C15 2.788(5) no . .
C14 C17 3.481(4) no . .
C15 C18 3.480(5) no . .
C19 C21 3.079(6) no . .
C19 C22 3.373(6) no . .
C21 C24 2.785(5) no . .
C22 C25 2.730(5) no . .
C23 C26 2.737(5) no . .
C27 C30 2.822(5) no . .
C27 C42 3.453(5) no . .
C28 C31 2.741(4) no . .
C29 C44 2.793(5) no . .
C30 C45 3.022(5) no . .
C32 C35 2.731(5) no . .
C32 C48 3.206(5) no . .
C33 C42 2.874(4) no . .
C33 C45 3.168(5) no . .
C34 C43 2.818(5) no . .
C34 C46 3.105(5) no . .
C34 C48 3.517(4) no . .
C34 C52 3.119(4) no . .
C35 C37 3.594(4) no . .
C36 C39 2.742(4) no . .
C37 C40 2.806(5) no . .
C37 C46 3.049(4) no . .
C38 C41 2.804(4) no . .
C40 C43 3.500(4) no . .
C41 C44 3.504(4) no . .
C45 C47 3.089(5) no . .
C45 C48 3.164(6) no . .
C47 C50 2.792(5) no . .
C48 C51 2.761(5) no . .
C49 C52 2.750(5) no . .
C53 C56 2.806(5) no . .
C53 C66 3.597(5) no . .
C53 C68 3.448(4) no . .
C54 C57 2.750(4) no . .
C55 C70 2.800(4) no . .
C56 C71 3.034(5) no . .
C58 C61 2.731(4) no . .
C58 C74 3.440(5) no . .
C58 C78 3.399(4) no . .
C59 C68 2.866(4) no . .
C59 C71 3.166(5) no . .
C60 C69 2.826(4) no . .
C60 C72 3.073(5) no . .
C60 C74 3.291(5) no . .
C60 C78 3.368(4) no . .
C62 C65 2.736(5) no . .
C63 C66 2.816(4) no . .
C63 C72 3.088(5) no . .
C64 C67 2.792(5) no . .
C66 C69 3.497(4) no . .
C67 C70 3.508(4) no . .
C71 C73 3.030(5) no . .
C71 C74 3.525(5) no . .
C71 C78 3.344(5) no . .
C73 C76 2.786(5) no . .
C74 C77 2.750(4) no . .
C75 C78 2.751(6) no . .
C79 C82 2.812(5) no . .
C79 C92 3.560(5) no . .
C79 C94 3.437(4) no . .
C80 C83 2.740(6) no . .
C81 C96 2.791(4) no . .
C82 C97 3.048(5) no . .
C84 C87 2.746(4) no . .
C84 C100 3.490(5) no . .
C84 C104 3.430(6) no . .
C85 C94 2.869(5) no . .
C85 C97 3.157(4) no . .
C86 C88 3.587(5) no . .
C86 C95 2.825(4) no . .
C86 C98 3.065(5) no . .
C86 C100 3.315(5) no . .
C86 C104 3.323(5) no . .
C87 C89 3.595(5) no . .
C88 C91 2.738(5) no . .
C89 C92 2.795(5) no . .
C89 C98 3.083(6) no . .
C90 C93 2.796(5) no . .
C92 C95 3.478(5) no . .
C93 C96 3.490(4) no . .
C97 C99 3.057(5) no . .
C97 C100 3.539(5) no . .
C97 C104 3.470(5) no . .
C99 C102 2.788(6) no . .
C100 C103 2.743(6) no . .
C101 C104 2.735(5) no . .
N1 C14 3.481(4) no . 2_675
N3 C62 3.540(4) no . .
N4 C57 3.430(4) no . .
N5 C46 3.526(5) no . .
N8 C71 3.405(5) no . .
C5 C15 3.578(4) no . 2_675
C9 C45 3.410(5) no . 2_575
C11 C97 3.548(5) no . 2_665
C12 C97 3.451(5) no . 2_665
C13 C19 3.581(5) no . 2_675
C14 N1 3.481(4) no . 2_675
C14 C72 3.509(5) no . 2_575
C15 C5 3.578(4) no . 2_675
C16 C18 3.506(4) no . 2_675
C18 C16 3.506(4) no . 2_675
C19 C13 3.581(5) no . 2_675
C20 C42 3.483(5) no . .
C20 C43 3.534(5) no . .
C22 C48 3.560(6) no . .
C25 C46 3.586(6) no . .
C29 C54 3.583(6) no . 2_565
C30 C49 3.510(5) no . 2_575
C30 C64 3.476(5) no . .
C31 C49 3.535(5) no . 2_575
C35 C69 3.563(5) no . .
C35 C70 3.550(5) no . .
C36 C54 3.582(5) no . .
C36 C55 3.554(5) no . .
C37 C55 3.328(5) no . .
C37 C56 3.595(4) no . .
C38 C55 3.572(5) no . .
C40 C54 3.553(4) no . .
C41 C53 3.360(5) no . .
C41 C54 3.539(5) no . .
C42 C20 3.483(5) no . .
C42 C53 3.597(5) no . .
C42 C70 3.592(4) no . .
C43 C20 3.534(5) no . .
C44 C66 3.527(5) no . .
C45 C9 3.410(5) no . 2_575
C45 C62 3.508(5) no . .
C46 N5 3.526(5) no . .
C46 C25 3.586(6) no . .
C46 C57 3.589(5) no . .
C48 C22 3.560(6) no . .
C49 C30 3.510(5) no . 2_575
C49 C31 3.535(5) no . 2_575
C52 C60 3.499(5) no . .
C53 C41 3.360(5) no . .
C53 C42 3.597(5) no . .
C54 C29 3.583(6) no . 2_565
C54 C36 3.582(5) no . .
C54 C40 3.553(4) no . .
C54 C41 3.539(5) no . .
C55 C36 3.554(5) no . .
C55 C37 3.328(5) no . .
C55 C38 3.572(5) no . .
C56 C37 3.595(4) no . .
C57 N4 3.430(4) no . .
C57 C46 3.589(5) no . .
C60 C52 3.499(5) no . .
C62 N3 3.540(4) no . .
C62 C45 3.508(5) no . .
C64 C30 3.476(5) no . .
C66 C44 3.527(5) no . .
C67 C98 3.496(5) no . 2_566
C68 C98 3.436(5) no . 2_566
C69 C35 3.563(5) no . .
C70 C35 3.550(5) no . .
C70 C42 3.592(4) no . .
C71 N8 3.405(5) no . .
C71 C87 3.299(5) no . .
C71 C94 3.596(5) no . .
C72 C14 3.509(5) no . 2_575
C78 C104 3.518(5) no . 2_566
C79 C86 3.590(5) no . 2_666
C79 C87 3.414(5) no . 2_666
C81 C98 3.587(6) no . 2_666
C83 C88 3.510(5) no . 2_666
C84 C92 3.546(5) no . 2_666
C86 C79 3.590(5) no . 2_666
C87 C71 3.299(5) no . .
C87 C79 3.414(5) no . 2_666
C87 C96 3.566(5) no . 2_666
C88 C83 3.510(5) no . 2_666
C91 C97 3.598(5) no . 2_666
C92 C84 3.546(5) no . 2_666
C94 C71 3.596(5) no . .
C94 C95 3.494(5) no . 2_666
C94 C96 3.499(4) no . 2_666
C95 C94 3.494(5) no . 2_666
C96 C87 3.566(5) no . 2_666
C96 C94 3.499(4) no . 2_666
C97 C11 3.548(5) no . 2_665
C97 C12 3.451(5) no . 2_665
C97 C91 3.598(5) no . 2_666
C98 C67 3.496(5) no . 2_566
C98 C68 3.436(5) no . 2_566
C98 C81 3.587(6) no . 2_666
C104 C78 3.518(5) no . 2_566
N1 H4 2.7430 no . .
N2 H8 2.7221 no . .
N2 H11 2.7487 no . .
N3 H30 2.7466 no . .
N3 H48 3.1590 no . .
N4 H34 2.7193 no . .
N4 H37 2.7302 no . .
N5 H56 2.7420 no . .
N6 H60 2.7206 no . .
N6 H63 2.7553 no . .
N7 H82 2.7711 no . .
N8 H86 2.7052 no . .
N8 H89 2.7467 no . .
C1 H3 3.2474 no . .
C1 H14 2.7908 no . .
C2 H4 3.2688 no . .
C3 H1 3.2531 no . .
C4 H2 3.2600 no . .
C4 H19B 2.8075 no . .
C4 H19C 3.2386 no . .
C5 H1 3.2736 no . .
C5 H3 3.2316 no . .
C5 H19A 3.2521 no . .
C5 H19B 2.6343 no . .
C5 H19C 2.8620 no . .
C6 H8 3.2573 no . .
C6 H19A 2.6666 no . .
C6 H19B 3.2470 no . .
C6 H19C 3.0827 no . .
C6 H22 3.4393 no . .
C6 H26 3.4752 no . .
C7 H19A 2.8316 no . .
C7 H22 2.6757 no . .
C7 H26 2.6363 no . .
C8 H20C 2.6229 no . .
C8 H22 3.4426 no . .
C8 H26 3.2363 no . .
C9 H20A 3.0891 no . .
C9 H20B 3.1566 no . .
C9 H20C 2.5661 no . .
C10 H12 3.2330 no . .
C10 H14 3.2575 no . .
C10 H20A 2.7892 no . .
C10 H20B 2.7899 no . .
C10 H20C 3.2906 no . .
C11 H13 3.2528 no . .
C11 H20A 3.1356 no . .
C11 H20B 3.0611 no . .
C12 H14 3.2534 no . .
C13 H11 3.2640 no . .
C14 H1 2.7670 no . .
C14 H12 3.2493 no . .
C15 H1 3.2643 no . .
C15 H11 3.3121 no . .
C15 H13 3.2579 no . .
C16 H1 3.3057 no . .
C16 H8 3.3140 no . .
C16 H14 2.9125 no . .
C17 H1 2.9016 no . .
C17 H14 3.3765 no . .
C18 H2 3.2538 no . .
C18 H4 3.2995 no . .
C18 H14 3.3255 no . .
C19 H4 2.8051 no . .
C19 H22 3.5160 no . .
C20 H8 2.7937 no . .
C20 H11 2.8958 no . .
C21 H8 2.6136 no . .
C21 H19A 2.3752 no . .
C21 H19C 3.4190 no . .
C21 H23 3.2499 no . .
C21 H25 3.2618 no . .
C22 H8 3.3846 no . .
C22 H19A 2.4449 no . .
C22 H24 3.2375 no . .
C22 H26 3.2189 no . .
C23 H19A 3.1376 no . .
C23 H25 3.2339 no . .
C24 H22 3.2308 no . .
C24 H26 3.2315 no . .
C25 H23 3.2332 no . .
C26 H8 3.2321 no . .
C26 H19A 3.0625 no . .
C26 H22 3.2183 no . .
C26 H24 3.2387 no . .
C27 H29 3.2711 no . .
C27 H40 2.8601 no . .
C28 H30 3.2727 no . .
C29 H27 3.2785 no . .
C30 H28 3.2580 no . .
C30 H45A 3.0356 no . .
C30 H45B 2.9445 no . .
C31 H27 3.2755 no . .
C31 H29 3.2330 no . .
C31 H45A 2.7388 no . .
C31 H45B 2.7329 no . .
C31 H45C 3.2715 no . .
C32 H34 3.2517 no . .
C32 H45A 3.1263 no . .
C32 H45B 3.2217 no . .
C32 H45C 2.6644 no . .
C32 H48 3.0347 no . .
C33 H45C 2.7884 no . .
C33 H48 2.6575 no . .
C33 H52 2.6674 no . .
C34 H46C 2.7056 no . .
C34 H52 3.0054 no . .
C35 H46A 3.1597 no . .
C35 H46B 3.1446 no . .
C35 H46C 2.6188 no . .
C36 H38 3.2220 no . .
C36 H40 3.2735 no . .
C36 H46A 2.7586 no . .
C36 H46B 2.7583 no . .
C36 H46C 3.2814 no . .
C37 H39 3.2646 no . .
C37 H46A 3.0098 no . .
C37 H46B 3.0487 no . .
C38 H40 3.2696 no . .
C39 H37 3.2764 no . .
C40 H27 2.8431 no . .
C40 H38 3.2649 no . .
C41 H27 3.3137 no . .
C41 H37 3.3205 no . .
C41 H39 3.2636 no . .
C42 H27 3.3414 no . .
C42 H34 3.3152 no . .
C42 H40 2.9264 no . .
C43 H27 2.9203 no . .
C43 H40 3.4020 no . .
C44 H28 3.2587 no . .
C44 H30 3.3191 no . .
C44 H40 3.3768 no . .
C45 H30 2.7891 no . .
C45 H48 3.1301 no . .
C46 H34 2.8550 no . .
C46 H37 2.8160 no . .
C47 H34 2.6175 no . .
C47 H45C 2.3200 no . .
C47 H49 3.2689 no . .
C47 H51 3.2658 no . .
C48 H45B 3.3749 no . .
C48 H45C 2.4260 no . .
C48 H50 3.2516 no . .
C48 H52 3.2435 no . .
C49 H45C 3.1503 no . .
C49 H51 3.2483 no . .
C50 H48 3.2480 no . .
C50 H52 3.2411 no . .
C51 H45C 3.5872 no . .
C51 H49 3.2477 no . .
C52 H34 2.9233 no . .
C52 H45C 2.9768 no . .
C52 H48 3.2451 no . .
C52 H50 3.2455 no . .
C53 H55 3.2661 no . .
C53 H66 2.8443 no . .
C54 H56 3.2738 no . .
C55 H53 3.2699 no . .
C56 H54 3.2642 no . .
C56 H71A 2.9766 no . .
C56 H71B 3.0327 no . .
C57 H53 3.2727 no . .
C57 H55 3.2337 no . .
C57 H71A 2.7454 no . .
C57 H71B 2.7440 no . .
C57 H71C 3.2815 no . .
C58 H60 3.2516 no . .
C58 H71A 3.2020 no . .
C58 H71B 3.1479 no . .
C58 H71C 2.6573 no . .
C58 H74 3.4643 no . .
C58 H78 3.3962 no . .
C59 H71C 2.7848 no . .
C59 H74 2.6552 no . .
C59 H78 2.6594 no . .
C60 H72C 2.6580 no . .
C60 H74 3.2835 no . .
C60 H78 3.4134 no . .
C61 H72A 3.1355 no . .
C61 H72B 3.1467 no . .
C61 H72C 2.6005 no . .
C62 H64 3.2349 no . .
C62 H66 3.2655 no . .
C62 H72A 2.7852 no . .
C62 H72B 2.7874 no . .
C62 H72C 3.2964 no . .
C63 H65 3.2541 no . .
C63 H72A 3.0629 no . .
C63 H72B 3.0814 no . .
C64 H66 3.2650 no . .
C65 H63 3.2682 no . .
C66 H53 2.8312 no . .
C66 H64 3.2593 no . .
C67 H53 3.3157 no . .
C67 H63 3.3213 no . .
C67 H65 3.2585 no . .
C68 H53 3.3340 no . .
C68 H60 3.3243 no . .
C68 H66 2.9244 no . .
C69 H53 2.9192 no . .
C69 H66 3.3969 no . .
C70 H54 3.2708 no . .
C70 H56 3.3067 no . .
C70 H66 3.3611 no . .
C71 H56 2.7955 no . .
C71 H78 3.5452 no . .
C72 H60 2.8203 no . .
C72 H63 2.8687 no . .
C73 H60 2.6282 no . .
C73 H71C 2.2435 no . .
C73 H75 3.2587 no . .
C73 H77 3.2616 no . .
C74 H60 3.2773 no . .
C74 H71C 2.6932 no . .
C74 H76 3.2589 no . .
C74 H78 3.2298 no . .
C75 H71C 3.2699 no . .
C75 H77 3.2356 no . .
C76 H71C 3.4603 no . .
C76 H74 3.2539 no . .
C76 H78 3.2459 no . .
C77 H71C 3.1157 no . .
C77 H75 3.2345 no . .
C78 H60 3.3921 no . .
C78 H71C 2.5033 no . .
C78 H74 3.2295 no . .
C78 H76 3.2528 no . .
C79 H81 3.2611 no . .
C79 H92 2.7992 no . .
C80 H82 3.2645 no . .
C81 H79 3.2678 no . .
C82 H80 3.2510 no . .
C82 H97B 3.0188 no . .
C82 H97C 3.0107 no . .
C83 H79 3.2703 no . .
C83 H81 3.2232 no . .
C83 H97A 3.2793 no . .
C83 H97B 2.7392 no . .
C83 H97C 2.7402 no . .
C84 H86 3.2658 no . .
C84 H97A 2.6376 no . .
C84 H97B 3.1419 no . .
C84 H97C 3.1679 no . .
C84 H100 3.5168 no . .
C84 H104 3.4079 no . .
C85 H97A 2.7710 no . .
C85 H100 2.6715 no . .
C85 H104 2.6545 no . .
C86 H98C 2.6573 no . .
C86 H100 3.3368 no . .
C86 H104 3.3562 no . .
C87 H98A 3.1016 no . .
C87 H98B 3.1593 no . .
C87 H98C 2.5912 no . .
C88 H90 3.2366 no . .
C88 H92 3.2671 no . .
C88 H98A 2.7693 no . .
C88 H98B 2.7718 no . .
C88 H98C 3.2857 no . .
C89 H91 3.2458 no . .
C89 H98A 3.0861 no . .
C89 H98B 3.0492 no . .
C90 H92 3.2558 no . .
C91 H89 3.2543 no . .
C92 H79 2.7894 no . .
C92 H90 3.2548 no . .
C93 H79 3.2901 no . .
C93 H89 3.3082 no . .
C93 H91 3.2581 no . .
C94 H79 3.3211 no . .
C94 H86 3.3165 no . .
C94 H92 2.9047 no . .
C95 H79 2.9097 no . .
C95 H92 3.3732 no . .
C96 H80 3.2664 no . .
C96 H82 3.3175 no . .
C96 H92 3.3307 no . .
C97 H82 2.8240 no . .
C98 H86 2.8117 no . .
C98 H89 2.8611 no . .
C99 H86 2.6099 no . .
C99 H97A 2.2679 no . .
C99 H101 3.2593 no . .
C99 H103 3.2685 no . .
C100 H86 3.2788 no . .
C100 H97A 2.6904 no . .
C100 H102 3.2420 no . .
C100 H104 3.2197 no . .
C101 H97A 3.3179 no . .
C101 H103 3.2368 no . .
C102 H97A 3.5915 no . .
C102 H100 3.2369 no . .
C102 H104 3.2278 no . .
C103 H97A 3.2994 no . .
C103 H101 3.2341 no . .
C104 H86 3.3286 no . .
C104 H97A 2.6388 no . .
C104 H100 3.2202 no . .
C104 H102 3.2366 no . .
H1 H2 2.3103 no . .
H1 H14 1.9279 no . .
H2 H3 2.3288 no . .
H3 H4 2.3333 no . .
H4 H19B 2.3783 no . .
H4 H19C 2.9025 no . .
H8 H20A 3.3838 no . .
H8 H20B 3.4786 no . .
H8 H20C 2.1040 no . .
H8 H22 3.5239 no . .
H8 H26 3.2735 no . .
H11 H12 2.3324 no . .
H11 H20A 2.8184 no . .
H11 H20B 2.6600 no . .
H12 H13 2.3189 no . .
H13 H14 2.3168 no . .
H19A H22 2.6511 no . .
H19A H26 3.5793 no . .
H22 H23 2.3010 no . .
H23 H24 2.3403 no . .
H24 H25 2.3216 no . .
H25 H26 2.3135 no . .
H27 H28 2.3289 no . .
H27 H40 2.0072 no . .
H28 H29 2.3297 no . .
H29 H30 2.3299 no . .
H30 H45A 2.6921 no . .
H30 H45B 2.5252 no . .
H34 H46A 3.4669 no . .
H34 H46B 3.5269 no . .
H34 H46C 2.1935 no . .
H34 H52 2.7376 no . .
H37 H38 2.3311 no . .
H37 H46A 2.6116 no . .
H37 H46B 2.6810 no . .
H38 H39 2.3442 no . .
H39 H40 2.3132 no . .
H45B H48 3.1645 no . .
H45C H48 2.6438 no . .
H45C H52 3.4719 no . .
H48 H49 2.3223 no . .
H49 H50 2.3297 no . .
H50 H51 2.3393 no . .
H51 H52 2.3127 no . .
H53 H54 2.3244 no . .
H53 H66 1.9933 no . .
H54 H55 2.3369 no . .
H55 H56 2.3364 no . .
H56 H71A 2.5629 no . .
H56 H71B 2.6728 no . .
H60 H72A 3.4279 no . .
H60 H72B 3.4926 no . .
H60 H72C 2.1422 no . .
H60 H74 3.3234 no . .
H60 H78 3.5137 no . .
H63 H64 2.3356 no . .
H63 H72A 2.6987 no . .
H63 H72B 2.7065 no . .
H64 H65 2.3165 no . .
H65 H66 2.3231 no . .
H71C H74 3.1600 no . .
H71C H78 2.8833 no . .
H74 H75 2.3322 no . .
H75 H76 2.3370 no . .
H76 H77 2.3189 no . .
H77 H78 2.3344 no . .
H79 H80 2.3294 no . .
H79 H92 1.9402 no . .
H80 H81 2.3240 no . .
H81 H82 2.3177 no . .
H82 H97B 2.6488 no . .
H82 H97C 2.6344 no . .
H86 H98A 3.4193 no . .
H86 H98B 3.4858 no . .
H86 H98C 2.1386 no . .
H86 H100 3.3569 no . .
H86 H104 3.4481 no . .
H89 H90 2.3375 no . .
H89 H98A 2.7334 no . .
H89 H98B 2.6590 no . .
H90 H91 2.3138 no . .
H91 H92 2.3179 no . .
H97A H100 3.1028 no . .
H97A H104 3.0132 no . .
H100 H101 2.3124 no . .
H101 H102 2.3330 no . .
H102 H103 2.3219 no . .
H103 H104 2.3201 no . .
N1 H14 3.5714 no . 2_675
N1 H30 3.4360 no . 2_575
N2 H45B 3.1519 no . 2_575
N2 H45C 3.4549 no . 2_575
N3 H48 3.2910 no . 2_575
N3 H49 3.4829 no . 2_575
N4 H2 3.3147 no . 2_675
N5 H46B 2.9584 no . .
N5 H46C 3.4806 no . .
N5 H78 3.0170 no . 2_566
N6 H45A 3.0348 no . .
N6 H45C 3.5504 no . .
N6 H80 3.5866 no . 1_455
N6 H86 3.2159 no . 2_566
N6 H98C 3.1250 no . 2_566
N7 H55 3.4080 no . .
N7 H56 3.2365 no . .
N8 H71A 3.0652 no . .
N8 H71B 3.1907 no . .
N8 H71C 3.3987 no . .
C1 H26 3.5152 no . 2_675
C1 H63 2.9020 no . 2_575
C3 H20A 3.0749 no . 2_675
C3 H38 3.0979 no . 1_565
C3 H39 3.2812 no . 1_565
C3 H64 3.5873 no . 2_575
C4 H20A 3.5856 no . 2_675
C4 H38 3.4129 no . 1_565
C4 H55 3.5771 no . 1_565
C4 H64 3.3814 no . 2_575
C4 H97C 3.1977 no . 1_565
C5 H64 3.3002 no . 2_575
C6 H14 3.4489 no . 2_675
C6 H30 3.0901 no . 2_575
C7 H1 3.5829 no . 2_675
C7 H14 3.5814 no . 2_675
C7 H30 3.1676 no . 2_575
C7 H45B 3.4557 no . 2_575
C8 H45B 2.9134 no . 2_575
C9 H45A 3.3391 no . 2_575
C9 H45B 2.7786 no . 2_575
C10 H72B 3.3936 no . 2_575
C11 H90 3.3984 no . 1_554
C11 H97B 2.9631 no . 2_665
C11 H97C 3.4277 no . 2_665
C12 H19C 3.0501 no . 2_675
C12 H72B 3.5569 no . 2_575
C12 H97A 3.2580 no . 2_665
C12 H97B 3.0347 no . 2_665
C12 H97C 3.5064 no . 2_665
C12 H101 3.1501 no . 1_564
C13 H19C 2.7028 no . 2_675
C13 H72A 3.4394 no . 2_575
C13 H72B 3.2144 no . 2_575
C13 H101 3.0901 no . 1_564
C14 H19C 3.0858 no . 2_675
C14 H26 3.2540 no . 2_675
C14 H72A 3.2607 no . 2_575
C14 H72B 2.9195 no . 2_575
C15 H45A 3.5156 no . 2_575
C15 H72B 2.9898 no . 2_575
C16 H45A 3.1774 no . 2_575
C16 H45B 3.3024 no . 2_575
C17 H45A 3.4987 no . 2_575
C17 H63 3.3171 no . 2_575
C18 H63 2.9885 no . 2_575
C18 H64 3.4470 no . 2_575
C19 H55 3.3914 no . 1_565
C19 H97C 3.5700 no . 1_565
C19 H103 3.3121 no . 1_565
C20 H49 3.3252 no . 2_575
C21 H34 3.5309 no . .
C22 H30 3.3607 no . 2_575
C22 H34 3.4426 no . .
C23 H34 3.3707 no . .
C23 H76 3.5331 no . 2_576
C23 H103 3.2427 no . 1_565
C24 H34 3.3523 no . .
C24 H46C 3.5284 no . .
C24 H74 3.3627 no . .
C24 H102 3.3079 no . 1_565
C24 H103 3.3105 no . 1_565
C25 H34 3.3916 no . .
C25 H46A 3.3818 no . .
C25 H46C 2.8999 no . .
C25 H91 3.3479 no . .
C25 H102 3.3210 no . 1_565
C26 H13 3.5185 no . 2_675
C26 H14 3.2130 no . 2_675
C26 H34 3.4679 no . .
C26 H46A 3.2753 no . .
C26 H46C 3.2035 no . .
C27 H49 3.0232 no . 2_575
C27 H65 3.5150 no . 2_565
C27 H66 3.3902 no . 2_565
C28 H49 3.0875 no . 2_575
C28 H53 3.1438 no . 2_565
C28 H66 3.1947 no . 2_565
C28 H76 3.2335 no . 1_554
C28 H77 3.5353 no . 1_554
C29 H22 3.1680 no . 2_575
C29 H49 3.0370 no . 2_575
C29 H53 3.5157 no . 2_565
C29 H54 3.1729 no . 2_565
C29 H65 3.5669 no . .
C29 H76 3.0998 no . 1_554
C29 H77 3.4543 no . 1_554
C30 H22 2.9514 no . 2_575
C30 H48 3.5840 no . 2_575
C30 H49 2.8931 no . 2_575
C31 H48 3.3990 no . 2_575
C31 H49 2.7580 no . 2_575
C32 H20C 3.4076 no . .
C33 H8 3.4647 no . .
C34 H8 3.1087 no . .
C35 H8 3.1316 no . .
C35 H20C 3.2360 no . .
C36 H2 2.9563 no . 2_675
C37 H2 2.8096 no . 2_675
C37 H3 3.4340 no . 2_675
C37 H55 3.4110 no . .
C38 H2 3.4092 no . 2_675
C38 H3 3.1937 no . 1_545
C38 H3 3.0710 no . 2_675
C38 H38 3.4289 no . 2_665
C38 H39 3.4003 no . 2_665
C38 H55 3.4371 no . .
C39 H3 3.4867 no . 1_545
C39 H3 3.0553 no . 2_675
C39 H38 3.2135 no . 2_665
C39 H54 3.3606 no . .
C39 H64 3.4261 no . 2_565
C39 H81 3.1539 no . 2_665
C40 H3 3.4079 no . 2_675
C40 H20A 3.2856 no . .
C40 H54 3.4387 no . .
C40 H65 3.2081 no . 2_565
C40 H81 3.4002 no . 2_665
C41 H20A 3.3218 no . .
C41 H20C 3.1118 no . .
C41 H53 3.4957 no . .
C42 H8 3.5153 no . .
C42 H20A 3.5414 no . .
C42 H20C 2.6941 no . .
C42 H53 3.5999 no . .
C43 H20B 3.4790 no . .
C43 H20C 2.8272 no . .
C44 H20B 3.4408 no . .
C44 H20C 3.4612 no . .
C44 H49 2.8500 no . 2_575
C44 H66 3.5685 no . .
C45 H48 3.4808 no . 2_575
C45 H72B 3.1466 no . .
C46 H25 3.3932 no . .
C46 H26 3.4979 no . .
C46 H71A 3.0765 no . .
C47 H22 3.5218 no . .
C48 H20B 3.5209 no . 2_575
C48 H22 3.0448 no . .
C49 H20B 2.7442 no . 2_575
C49 H22 3.1100 no . .
C49 H76 3.5988 no . 2_576
C50 H11 3.4139 no . 2_575
C50 H20B 3.2185 no . 2_575
C50 H23 3.2628 no . .
C50 H75 3.4394 no . 2_576
C50 H76 3.1455 no . 2_576
C50 H89 3.5254 no . 2_576
C50 H90 2.9441 no . 2_576
C51 H23 3.1034 no . .
C51 H75 3.4142 no . 2_576
C51 H90 3.2046 no . 2_576
C52 H23 3.3565 no . .
C52 H60 3.3555 no . .
C52 H74 3.3117 no . .
C53 H28 3.1565 no . 2_565
C53 H29 3.4120 no . 2_565
C53 H65 3.2260 no . 2_565
C53 H77 2.9969 no . 2_566
C54 H19B 3.4284 no . 1_545
C54 H29 3.0220 no . 2_565
C54 H64 3.5831 no . 2_565
C54 H65 3.2483 no . 2_565
C54 H77 3.0748 no . 2_566
C55 H19B 3.0746 no . 1_545
C55 H37 3.5130 no . .
C55 H77 3.1806 no . 2_566
C55 H104 3.0900 no . .
C56 H37 3.5551 no . .
C56 H46B 2.9858 no . .
C56 H77 3.2044 no . 2_566
C56 H78 3.0404 no . 2_566
C56 H104 2.8648 no . .
C57 H46B 2.9745 no . .
C57 H77 3.0897 no . 2_566
C57 H78 2.9107 no . 2_566
C59 H52 3.1321 no . .
C60 H52 2.6347 no . .
C60 H86 3.0368 no . 2_566
C60 H98C 3.4719 no . 2_566
C61 H52 3.1660 no . .
C61 H86 3.0680 no . 2_566
C61 H98C 2.8232 no . 2_566
C62 H45A 2.7991 no . .
C62 H80 3.2666 no . 1_455
C62 H98C 3.1580 no . 2_566
C63 H45A 2.7139 no . .
C63 H80 2.8496 no . 1_455
C63 H81 3.4972 no . 1_455
C64 H30 3.4719 no . .
C64 H39 3.4802 no . 2_565
C64 H45A 3.5348 no . .
C64 H54 3.2461 no . 2_565
C64 H80 3.4788 no . 1_455
C64 H81 3.1911 no . 1_455
C65 H27 3.3034 no . 2_565
C65 H40 3.2806 no . 2_565
C65 H53 3.5090 no . 2_565
C65 H54 3.2475 no . 2_565
C65 H81 3.4989 no . 1_455
C66 H27 3.4436 no . 2_565
C66 H28 3.4080 no . 2_565
C66 H98B 3.4803 no . 2_566
C67 H98B 3.3452 no . 2_566
C67 H98C 2.9282 no . 2_566
C68 H98A 3.4339 no . 2_566
C68 H98C 2.7262 no . 2_566
C69 H98A 3.4766 no . 2_566
C69 H98C 3.3245 no . 2_566
C70 H77 3.0106 no . 2_566
C71 H46B 3.0086 no . .
C71 H78 3.1312 no . 2_566
C71 H98A 3.5176 no . .
C72 H45A 3.2037 no . .
C72 H45C 3.5862 no . .
C72 H86 3.4186 no . 2_566
C73 H52 3.5660 no . .
C73 H104 3.5971 no . 2_566
C74 H24 3.5753 no . .
C74 H52 3.2684 no . .
C75 H23 2.9922 no . 2_576
C75 H24 3.4897 no . .
C76 H23 3.0583 no . 2_576
C76 H28 3.5363 no . 1_556
C76 H29 3.3323 no . 1_556
C76 H50 3.4349 no . 2_576
C76 H89 3.3832 no . .
C76 H98A 3.5377 no . .
C77 H28 3.5210 no . 1_556
C77 H29 3.3479 no . 1_556
C77 H98A 3.2631 no . .
C77 H103 3.5168 no . 2_566
C77 H104 3.2552 no . 2_566
C78 H71B 3.3578 no . 2_566
C78 H104 2.8851 no . 2_566
C79 H37 3.0859 no . .
C79 H46A 3.1575 no . .
C80 H2 3.5965 no . 2_675
C80 H37 3.1394 no . .
C80 H63 3.5944 no . 1_655
C80 H98B 3.2778 no . 2_666
C81 H37 3.1160 no . .
C81 H38 3.4773 no . .
C81 H39 3.0823 no . 2_665
C81 H98B 2.8797 no . 2_666
C82 H37 3.0267 no . .
C82 H38 3.1792 no . .
C82 H98B 3.3607 no . 2_666
C83 H37 2.9221 no . .
C84 H56 2.7582 no . .
C84 H92 3.5438 no . 2_666
C85 H56 2.8955 no . .
C85 H92 3.5072 no . 2_666
C86 H56 3.3431 no . .
C86 H71A 3.4112 no . .
C86 H71B 3.0628 no . .
C86 H79 3.3929 no . 2_666
C87 H71A 2.7971 no . .
C87 H71B 2.9830 no . .
C87 H79 3.5430 no . 2_666
C88 H71A 3.1781 no . .
C88 H71C 3.5666 no . .
C89 H50 3.0711 no . 2_576
C89 H97B 3.2646 no . 2_666
C90 H11 3.2942 no . 1_556
C90 H12 3.5885 no . 1_556
C90 H50 2.9252 no . 2_576
C90 H75 3.5952 no . .
C90 H97B 2.8066 no . 2_666
C91 H25 2.8029 no . .
C91 H97B 2.9684 no . 2_666
C91 H100 3.1335 no . 2_666
C92 H25 3.0346 no . .
C92 H97B 3.5479 no . 2_666
C92 H100 3.0860 no . 2_666
C93 H71A 3.0271 no . .
C94 H46B 3.4625 no . .
C94 H56 3.5786 no . .
C94 H71A 2.7730 no . .
C95 H46B 3.3604 no . .
C95 H56 3.1416 no . .
C95 H71A 3.3679 no . .
C96 H37 2.9744 no . .
C96 H46A 3.5725 no . .
C96 H46B 3.4321 no . .
C97 H4 3.2724 no . 1_545
C97 H11 3.2847 no . 2_665
C97 H12 3.0859 no . 2_665
C97 H55 3.3011 no . .
C98 H71B 3.4636 no . .
C99 H56 3.5262 no . .
C99 H60 3.4468 no . 2_566
C99 H72C 3.5738 no . 2_566
C100 H72A 3.3561 no . 2_566
C100 H72C 3.1001 no . 2_566
C100 H91 3.2636 no . 2_666
C100 H92 3.4281 no . 2_666
C101 H12 3.5033 no . 1_546
C101 H12 3.5550 no . 2_665
C101 H13 3.3673 no . 1_546
C101 H72C 3.1482 no . 2_566
C101 H101 3.2906 no . 2_656
C102 H13 3.5605 no . 2_665
C103 H19A 3.3534 no . 1_545
C103 H19C 3.3063 no . 1_545
C103 H60 3.2970 no . 2_566
C104 H55 3.5641 no . .
C104 H56 3.2913 no . .
C104 H60 3.1809 no . 2_566
C104 H78 3.3963 no . 2_566
H1 C7 3.5829 no . 2_675
H1 H26 2.7367 no . 2_675
H1 H63 2.9000 no . 2_575
H1 H80 3.4714 no . 2_675
H2 N4 3.3147 no . 2_675
H2 C36 2.9563 no . 2_675
H2 C37 2.8096 no . 2_675
H2 C38 3.4092 no . 2_675
H2 C80 3.5965 no . 2_675
H2 H37 2.8740 no . 2_675
H2 H46A 3.0018 no . 2_675
H2 H80 3.3979 no . 2_675
H3 C37 3.4340 no . 2_675
H3 C38 3.1937 no . 1_565
H3 C38 3.0710 no . 2_675
H3 C39 3.4867 no . 1_565
H3 C39 3.0553 no . 2_675
H3 C40 3.4079 no . 2_675
H3 H20A 2.8565 no . 2_675
H3 H38 2.4310 no . 1_565
H3 H38 3.3787 no . 2_675
H3 H39 3.0291 no . 1_565
H3 H39 3.3534 no . 2_675
H3 H82 3.5383 no . 1_565
H4 C97 3.2724 no . 1_565
H4 H38 3.0699 no . 1_565
H4 H55 2.7960 no . 1_565
H4 H97C 2.3050 no . 1_565
H8 C33 3.4647 no . .
H8 C34 3.1087 no . .
H8 C35 3.1316 no . .
H8 C42 3.5153 no . .
H8 H34 3.3925 no . .
H8 H45B 3.1919 no . 2_575
H11 C50 3.4139 no . 2_575
H11 C90 3.2942 no . 1_554
H11 C97 3.2847 no . 2_665
H11 H50 3.1256 no . 2_575
H11 H90 2.7099 no . 1_554
H11 H97B 2.5250 no . 2_665
H11 H97C 3.2757 no . 2_665
H12 C90 3.5885 no . 1_554
H12 C97 3.0859 no . 2_665
H12 C101 3.5033 no . 1_564
H12 C101 3.5550 no . 2_665
H12 H19C 3.3692 no . 2_675
H12 H90 3.1444 no . 1_554
H12 H91 3.1667 no . 1_554
H12 H97A 2.7691 no . 2_665
H12 H97B 2.6430 no . 2_665
H12 H97C 3.3991 no . 2_665
H12 H101 2.7052 no . 1_564
H13 C26 3.5185 no . 2_675
H13 C101 3.3673 no . 1_564
H13 C102 3.5605 no . 2_665
H13 H19C 2.8145 no . 2_675
H13 H26 3.2159 no . 2_675
H13 H72A 3.4996 no . 2_575
H13 H100 3.3331 no . 1_564
H13 H101 2.5989 no . 1_564
H13 H102 3.3454 no . 2_665
H14 N1 3.5714 no . 2_675
H14 C6 3.4489 no . 2_675
H14 C7 3.5814 no . 2_675
H14 C26 3.2130 no . 2_675
H14 H19C 3.4101 no . 2_675
H14 H26 2.4902 no . 2_675
H14 H63 3.5507 no . 2_575
H14 H72A 3.2058 no . 2_575
H14 H72B 3.2450 no . 2_575
H19A C103 3.3534 no . 1_565
H19A H29 3.3435 no . 2_575
H19A H30 3.5368 no . 2_575
H19A H103 2.8253 no . 1_565
H19B C54 3.4284 no . 1_565
H19B C55 3.0746 no . 1_565
H19B H29 3.3441 no . 2_575
H19B H54 3.1203 no . 1_565
H19B H55 2.4297 no . 1_565
H19B H97A 3.5277 no . 1_565
H19B H97C 3.0997 no . 1_565
H19B H103 3.3548 no . 1_565
H19B H104 3.4474 no . 1_565
H19C C12 3.0501 no . 2_675
H19C C13 2.7028 no . 2_675
H19C C14 3.0858 no . 2_675
H19C C103 3.3063 no . 1_565
H19C H12 3.3692 no . 2_675
H19C H13 2.8145 no . 2_675
H19C H14 3.4101 no . 2_675
H19C H97A 3.2137 no . 1_565
H19C H97C 3.1688 no . 1_565
H19C H103 3.2256 no . 1_565
H20A C3 3.0749 no . 2_675
H20A C4 3.5856 no . 2_675
H20A C40 3.2856 no . .
H20A C41 3.3218 no . .
H20A C42 3.5414 no . .
H20A H3 2.8565 no . 2_675
H20A H40 3.2373 no . .
H20A H82 3.4762 no . 2_665
H20B C43 3.4790 no . .
H20B C44 3.4408 no . .
H20B C48 3.5209 no . 2_575
H20B C49 2.7442 no . 2_575
H20B C50 3.2185 no . 2_575
H20B H49 2.3970 no . 2_575
H20B H50 3.2443 no . 2_575
H20C C32 3.4076 no . .
H20C C35 3.2360 no . .
H20C C41 3.1118 no . .
H20C C42 2.6941 no . .
H20C C43 2.8272 no . .
H20C C44 3.4612 no . .
H20C H49 3.5266 no . 2_575
H22 C29 3.1680 no . 2_575
H22 C30 2.9514 no . 2_575
H22 C47 3.5218 no . .
H22 C48 3.0448 no . .
H22 C49 3.1100 no . .
H22 H29 2.9518 no . 2_575
H22 H30 2.5614 no . 2_575
H22 H48 3.2258 no . .
H22 H49 3.3220 no . .
H22 H76 3.3749 no . 2_576
H23 C50 3.2628 no . .
H23 C51 3.1034 no . .
H23 C52 3.3565 no . .
H23 C75 2.9922 no . 2_576
H23 C76 3.0583 no . 2_576
H23 H51 3.3653 no . .
H23 H75 2.7031 no . 2_576
H23 H76 2.8193 no . 2_576
H23 H103 3.3664 no . 1_565
H24 C74 3.5753 no . .
H24 C75 3.4897 no . .
H24 H51 3.4723 no . 2_576
H24 H74 2.9868 no . .
H24 H75 2.8149 no . .
H24 H102 3.2206 no . 1_565
H24 H103 3.4694 no . 1_565
H25 C46 3.3932 no . .
H25 C91 2.8029 no . .
H25 C92 3.0346 no . .
H25 H46A 3.1082 no . .
H25 H46C 2.7971 no . .
H25 H91 2.5198 no . .
H25 H92 2.9400 no . .
H25 H102 3.2492 no . 1_565
H26 C1 3.5152 no . 2_675
H26 C14 3.2540 no . 2_675
H26 C46 3.4979 no . .
H26 H1 2.7367 no . 2_675
H26 H13 3.2159 no . 2_675
H26 H14 2.4902 no . 2_675
H26 H46A 2.8978 no . .
H26 H46C 3.2978 no . .
H27 C65 3.3034 no . 2_565
H27 C66 3.4436 no . 2_565
H27 H65 2.8617 no . 2_565
H27 H66 3.1419 no . 2_565
H28 C53 3.1565 no . 2_565
H28 C66 3.4080 no . 2_565
H28 C76 3.5363 no . 1_554
H28 C77 3.5210 no . 1_554
H28 H53 2.7540 no . 2_565
H28 H66 2.7859 no . 2_565
H28 H76 2.9749 no . 1_554
H28 H77 2.9344 no . 1_554
H28 H89 3.5411 no . 1_554
H28 H98A 3.1126 no . 1_554
H28 H98B 3.2495 no . 1_554
H29 C53 3.4120 no . 2_565
H29 C54 3.0220 no . 2_565
H29 C76 3.3323 no . 1_554
H29 C77 3.3479 no . 1_554
H29 H19A 3.3435 no . 2_575
H29 H19B 3.3441 no . 2_575
H29 H22 2.9518 no . 2_575
H29 H53 3.4115 no . 2_565
H29 H54 2.7114 no . 2_565
H29 H76 2.7420 no . 1_554
H29 H77 2.7727 no . 1_554
H30 N1 3.4360 no . 2_575
H30 C6 3.0901 no . 2_575
H30 C7 3.1676 no . 2_575
H30 C22 3.3607 no . 2_575
H30 C64 3.4719 no . .
H30 H19A 3.5368 no . 2_575
H30 H22 2.5614 no . 2_575
H30 H48 3.5717 no . 2_575
H30 H49 3.4269 no . 2_575
H30 H64 3.4759 no . .
H34 C21 3.5309 no . .
H34 C22 3.4426 no . .
H34 C23 3.3707 no . .
H34 C24 3.3523 no . .
H34 C25 3.3916 no . .
H34 C26 3.4679 no . .
H34 H8 3.3925 no . .
H34 H74 2.9788 no . .
H37 C55 3.5130 no . .
H37 C56 3.5551 no . .
H37 C79 3.0859 no . .
H37 C80 3.1394 no . .
H37 C81 3.1160 no . .
H37 C82 3.0267 no . .
H37 C83 2.9221 no . .
H37 C96 2.9744 no . .
H37 H2 2.8740 no . 2_675
H37 H55 3.4887 no . .
H37 H56 3.5595 no . .
H37 H82 3.5548 no . .
H38 C3 3.0979 no . 1_545
H38 C4 3.4129 no . 1_545
H38 C38 3.4289 no . 2_665
H38 C39 3.2135 no . 2_665
H38 C81 3.4773 no . .
H38 C82 3.1792 no . .
H38 H3 2.4310 no . 1_545
H38 H3 3.3787 no . 2_675
H38 H4 3.0699 no . 1_545
H38 H38 3.2179 no . 2_665
H38 H39 2.8205 no . 2_665
H38 H55 3.5231 no . .
H38 H81 3.5675 no . .
H38 H82 3.0683 no . .
H39 C3 3.2812 no . 1_545
H39 C38 3.4003 no . 2_665
H39 C64 3.4802 no . 2_565
H39 C81 3.0823 no . 2_665
H39 H3 3.0291 no . 1_545
H39 H3 3.3534 no . 2_675
H39 H38 2.8205 no . 2_665
H39 H64 2.9594 no . 2_565
H39 H81 2.4070 no . 2_665
H39 H82 3.4923 no . 2_665
H40 C65 3.2806 no . 2_565
H40 H20A 3.2373 no . .
H40 H65 2.7648 no . 2_565
H40 H81 2.9183 no . 2_665
H45A N6 3.0348 no . .
H45A C9 3.3391 no . 2_575
H45A C15 3.5156 no . 2_575
H45A C16 3.1774 no . 2_575
H45A C17 3.4987 no . 2_575
H45A C62 2.7991 no . .
H45A C63 2.7139 no . .
H45A C64 3.5348 no . .
H45A C72 3.2037 no . .
H45A H63 2.6631 no . .
H45A H72B 2.5278 no . .
H45B N2 3.1519 no . 2_575
H45B C7 3.4557 no . 2_575
H45B C8 2.9134 no . 2_575
H45B C9 2.7786 no . 2_575
H45B C16 3.3024 no . 2_575
H45B H8 3.1919 no . 2_575
H45B H48 2.8442 no . 2_575
H45C N2 3.4549 no . 2_575
H45C N6 3.5504 no . .
H45C C72 3.5862 no . .
H45C H72B 2.8895 no . .
H46A C25 3.3818 no . .
H46A C26 3.2753 no . .
H46A C79 3.1575 no . .
H46A C96 3.5725 no . .
H46A H2 3.0018 no . 2_675
H46A H25 3.1082 no . .
H46A H26 2.8978 no . .
H46A H79 2.9669 no . .
H46A H92 3.3143 no . .
H46B N5 2.9584 no . .
H46B C56 2.9858 no . .
H46B C57 2.9745 no . .
H46B C71 3.0086 no . .
H46B C94 3.4625 no . .
H46B C95 3.3604 no . .
H46B C96 3.4321 no . .
H46B H56 2.8666 no . .
H46B H71A 2.2887 no . .
H46B H71C 3.5705 no . .
H46C N5 3.4806 no . .
H46C C24 3.5284 no . .
H46C C25 2.8999 no . .
H46C C26 3.2035 no . .
H46C H25 2.7971 no . .
H46C H26 3.2978 no . .
H46C H71A 3.0437 no . .
H46C H74 3.4580 no . .
H48 N3 3.2910 no . 2_575
H48 C30 3.5840 no . 2_575
H48 C31 3.3990 no . 2_575
H48 C45 3.4808 no . 2_575
H48 H22 3.2258 no . .
H48 H30 3.5717 no . 2_575
H48 H45B 2.8442 no . 2_575
H48 H48 3.1961 no . 2_575
H49 N3 3.4829 no . 2_575
H49 C20 3.3252 no . 2_575
H49 C27 3.0232 no . 2_575
H49 C28 3.0875 no . 2_575
H49 C29 3.0370 no . 2_575
H49 C30 2.8931 no . 2_575
H49 C31 2.7580 no . 2_575
H49 C44 2.8500 no . 2_575
H49 H20B 2.3970 no . 2_575
H49 H20C 3.5266 no . 2_575
H49 H22 3.3220 no . .
H49 H30 3.4269 no . 2_575
H49 H76 3.5644 no . 2_576
H50 C76 3.4349 no . 2_576
H50 C89 3.0711 no . 2_576
H50 C90 2.9252 no . 2_576
H50 H11 3.1256 no . 2_575
H50 H20B 3.2443 no . 2_575
H50 H75 3.1028 no . 2_576
H50 H76 2.7519 no . 2_576
H50 H89 2.5790 no . 2_576
H50 H90 2.2588 no . 2_576
H51 H23 3.3653 no . .
H51 H24 3.4723 no . 2_576
H51 H75 3.0585 no . 2_576
H51 H90 2.7910 no . 2_576
H52 C59 3.1321 no . .
H52 C60 2.6347 no . .
H52 C61 3.1660 no . .
H52 C73 3.5660 no . .
H52 C74 3.2684 no . .
H52 H60 2.5392 no . .
H52 H72C 3.3356 no . .
H52 H74 2.6110 no . .
H53 C28 3.1438 no . 2_565
H53 C29 3.5157 no . 2_565
H53 C41 3.4957 no . .
H53 C42 3.5999 no . .
H53 C65 3.5090 no . 2_565
H53 H28 2.7540 no . 2_565
H53 H29 3.4115 no . 2_565
H53 H65 2.6159 no . 2_565
H53 H77 3.4863 no . 2_566
H54 C29 3.1729 no . 2_565
H54 C39 3.3606 no . .
H54 C40 3.4387 no . .
H54 C64 3.2461 no . 2_565
H54 C65 3.2475 no . 2_565
H54 H19B 3.1203 no . 1_545
H54 H29 2.7114 no . 2_565
H54 H64 2.6551 no . 2_565
H54 H65 2.6603 no . 2_565
H54 H77 3.5914 no . 2_566
H55 N7 3.4080 no . .
H55 C4 3.5771 no . 1_545
H55 C19 3.3914 no . 1_545
H55 C37 3.4110 no . .
H55 C38 3.4371 no . .
H55 C97 3.3011 no . .
H55 C104 3.5641 no . .
H55 H4 2.7960 no . 1_545
H55 H19B 2.4297 no . 1_545
H55 H37 3.4887 no . .
H55 H38 3.5231 no . .
H55 H97A 3.3850 no . .
H55 H97C 2.7074 no . .
H55 H104 2.9385 no . .
H56 N7 3.2365 no . .
H56 C84 2.7582 no . .
H56 C85 2.8955 no . .
H56 C86 3.3431 no . .
H56 C94 3.5786 no . .
H56 C95 3.1416 no . .
H56 C99 3.5262 no . .
H56 C104 3.2913 no . .
H56 H37 3.5595 no . .
H56 H46B 2.8666 no . .
H56 H78 3.0829 no . 2_566
H56 H104 2.5396 no . .
H60 C52 3.3555 no . .
H60 C99 3.4468 no . 2_566
H60 C103 3.2970 no . 2_566
H60 C104 3.1809 no . 2_566
H60 H52 2.5392 no . .
H60 H86 3.0266 no . 2_566
H60 H104 3.4557 no . 2_566
H63 C1 2.9020 no . 2_575
H63 C17 3.3171 no . 2_575
H63 C18 2.9885 no . 2_575
H63 C80 3.5944 no . 1_455
H63 H1 2.9000 no . 2_575
H63 H14 3.5507 no . 2_575
H63 H45A 2.6631 no . .
H63 H80 2.6935 no . 1_455
H64 C3 3.5873 no . 2_575
H64 C4 3.3814 no . 2_575
H64 C5 3.3002 no . 2_575
H64 C18 3.4470 no . 2_575
H64 C39 3.4261 no . 2_565
H64 C54 3.5831 no . 2_565
H64 H30 3.4759 no . .
H64 H39 2.9594 no . 2_565
H64 H54 2.6551 no . 2_565
H64 H81 3.2980 no . 1_455
H65 C27 3.5150 no . 2_565
H65 C29 3.5669 no . .
H65 C40 3.2081 no . 2_565
H65 C53 3.2260 no . 2_565
H65 C54 3.2483 no . 2_565
H65 H27 2.8617 no . 2_565
H65 H40 2.7648 no . 2_565
H65 H53 2.6159 no . 2_565
H65 H54 2.6603 no . 2_565
H65 H66 3.2744 no . 2_565
H66 C27 3.3902 no . 2_565
H66 C28 3.1947 no . 2_565
H66 C44 3.5685 no . .
H66 H27 3.1419 no . 2_565
H66 H28 2.7859 no . 2_565
H66 H65 3.2744 no . 2_565
H71A N8 3.0652 no . .
H71A C46 3.0765 no . .
H71A C86 3.4112 no . .
H71A C87 2.7971 no . .
H71A C88 3.1781 no . .
H71A C93 3.0271 no . .
H71A C94 2.7730 no . .
H71A C95 3.3679 no . .
H71A H46B 2.2887 no . .
H71A H46C 3.0437 no . .
H71B N8 3.1907 no . .
H71B C78 3.3578 no . 2_566
H71B C86 3.0628 no . .
H71B C87 2.9830 no . .
H71B C98 3.4636 no . .
H71B H78 2.4287 no . 2_566
H71B H86 3.1907 no . .
H71B H98A 3.1972 no . .
H71B H98C 3.4087 no . .
H71C N8 3.3987 no . .
H71C C88 3.5666 no . .
H71C H46B 3.5705 no . .
H71C H98A 3.1110 no . .
H72A C13 3.4394 no . 2_575
H72A C14 3.2607 no . 2_575
H72A C100 3.3561 no . 2_566
H72A H13 3.4996 no . 2_575
H72A H14 3.2058 no . 2_575
H72A H80 2.8519 no . 1_455
H72A H86 3.1807 no . 2_566
H72A H100 3.0731 no . 2_566
H72B C10 3.3936 no . 2_575
H72B C12 3.5569 no . 2_575
H72B C13 3.2144 no . 2_575
H72B C14 2.9195 no . 2_575
H72B C15 2.9898 no . 2_575
H72B C45 3.1466 no . .
H72B H14 3.2450 no . 2_575
H72B H45A 2.5278 no . .
H72B H45C 2.8895 no . .
H72C C99 3.5738 no . 2_566
H72C C100 3.1001 no . 2_566
H72C C101 3.1482 no . 2_566
H72C H52 3.3356 no . .
H72C H86 3.2898 no . 2_566
H72C H100 3.2798 no . 2_566
H72C H101 3.3876 no . 2_566
H74 C24 3.3627 no . .
H74 C52 3.3117 no . .
H74 H24 2.9868 no . .
H74 H34 2.9788 no . .
H74 H46C 3.4580 no . .
H74 H52 2.6110 no . .
H75 C50 3.4394 no . 2_576
H75 C51 3.4142 no . 2_576
H75 C90 3.5952 no . .
H75 H23 2.7031 no . 2_576
H75 H24 2.8149 no . .
H75 H50 3.1028 no . 2_576
H75 H51 3.0585 no . 2_576
H75 H90 3.4449 no . .
H76 C23 3.5331 no . 2_576
H76 C28 3.2335 no . 1_556
H76 C29 3.0998 no . 1_556
H76 C49 3.5988 no . 2_576
H76 C50 3.1455 no . 2_576
H76 H22 3.3749 no . 2_576
H76 H23 2.8193 no . 2_576
H76 H28 2.9749 no . 1_556
H76 H29 2.7420 no . 1_556
H76 H49 3.5644 no . 2_576
H76 H50 2.7519 no . 2_576
H76 H89 3.1044 no . .
H77 C28 3.5353 no . 1_556
H77 C29 3.4543 no . 1_556
H77 C53 2.9969 no . 2_566
H77 C54 3.0748 no . 2_566
H77 C55 3.1806 no . 2_566
H77 C56 3.2044 no . 2_566
H77 C57 3.0897 no . 2_566
H77 C70 3.0106 no . 2_566
H77 H28 2.9344 no . 1_556
H77 H29 2.7727 no . 1_556
H77 H53 3.4863 no . 2_566
H77 H54 3.5914 no . 2_566
H77 H98A 3.1944 no . .
H77 H104 3.3172 no . 2_566
H78 N5 3.0170 no . 2_566
H78 C56 3.0404 no . 2_566
H78 C57 2.9107 no . 2_566
H78 C71 3.1312 no . 2_566
H78 C104 3.3963 no . 2_566
H78 H56 3.0829 no . 2_566
H78 H71B 2.4287 no . 2_566
H78 H104 2.6660 no . 2_566
H79 C86 3.3929 no . 2_666
H79 C87 3.5430 no . 2_666
H79 H46A 2.9669 no . .
H79 H100 3.3023 no . 2_666
H80 N6 3.5866 no . 1_655
H80 C62 3.2666 no . 1_655
H80 C63 2.8496 no . 1_655
H80 C64 3.4788 no . 1_655
H80 H1 3.4714 no . 2_675
H80 H2 3.3979 no . 2_675
H80 H63 2.6935 no . 1_655
H80 H72A 2.8519 no . 1_655
H80 H98B 3.4919 no . 2_666
H80 H98C 3.5536 no . 2_666
H81 C39 3.1539 no . 2_665
H81 C40 3.4002 no . 2_665
H81 C63 3.4972 no . 1_655
H81 C64 3.1911 no . 1_655
H81 C65 3.4989 no . 1_655
H81 H38 3.5675 no . .
H81 H39 2.4070 no . 2_665
H81 H40 2.9183 no . 2_665
H81 H64 3.2980 no . 1_655
H81 H98B 2.8314 no . 2_666
H82 H3 3.5383 no . 1_545
H82 H20A 3.4762 no . 2_665
H82 H37 3.5548 no . .
H82 H38 3.0683 no . .
H82 H39 3.4923 no . 2_665
H86 N6 3.2159 no . 2_566
H86 C60 3.0368 no . 2_566
H86 C61 3.0680 no . 2_566
H86 C72 3.4186 no . 2_566
H86 H60 3.0266 no . 2_566
H86 H71B 3.1907 no . .
H86 H72A 3.1807 no . 2_566
H86 H72C 3.2898 no . 2_566
H89 C50 3.5254 no . 2_576
H89 C76 3.3832 no . .
H89 H28 3.5411 no . 1_556
H89 H50 2.5790 no . 2_576
H89 H76 3.1044 no . .
H90 C11 3.3984 no . 1_556
H90 C50 2.9441 no . 2_576
H90 C51 3.2046 no . 2_576
H90 H11 2.7099 no . 1_556
H90 H12 3.1444 no . 1_556
H90 H50 2.2588 no . 2_576
H90 H51 2.7910 no . 2_576
H90 H75 3.4449 no . .
H90 H97B 2.9732 no . 2_666
H91 C25 3.3479 no . .
H91 C100 3.2636 no . 2_666
H91 H12 3.1667 no . 1_556
H91 H25 2.5198 no . .
H91 H97A 3.5862 no . 2_666
H91 H97B 3.2232 no . 2_666
H91 H100 2.6706 no . 2_666
H91 H102 2.9676 no . 1_565
H92 C84 3.5438 no . 2_666
H92 C85 3.5072 no . 2_666
H92 C100 3.4281 no . 2_666
H92 H25 2.9400 no . .
H92 H46A 3.3143 no . .
H92 H100 2.5849 no . 2_666
H97A C12 3.2580 no . 2_665
H97A H12 2.7691 no . 2_665
H97A H19B 3.5277 no . 1_545
H97A H19C 3.2137 no . 1_545
H97A H55 3.3850 no . .
H97A H91 3.5862 no . 2_666
H97B C11 2.9631 no . 2_665
H97B C12 3.0347 no . 2_665
H97B C89 3.2646 no . 2_666
H97B C90 2.8066 no . 2_666
H97B C91 2.9684 no . 2_666
H97B C92 3.5479 no . 2_666
H97B H11 2.5250 no . 2_665
H97B H12 2.6430 no . 2_665
H97B H90 2.9732 no . 2_666
H97B H91 3.2232 no . 2_666
H97C C4 3.1977 no . 1_545
H97C C11 3.4277 no . 2_665
H97C C12 3.5064 no . 2_665
H97C C19 3.5700 no . 1_545
H97C H4 2.3050 no . 1_545
H97C H11 3.2757 no . 2_665
H97C H12 3.3991 no . 2_665
H97C H19B 3.0997 no . 1_545
H97C H19C 3.1688 no . 1_545
H97C H55 2.7074 no . .
H98A C68 3.4339 no . 2_566
H98A C69 3.4766 no . 2_566
H98A C71 3.5176 no . .
H98A C76 3.5377 no . .
H98A C77 3.2631 no . .
H98A H28 3.1126 no . 1_556
H98A H71B 3.1972 no . .
H98A H71C 3.1110 no . .
H98A H77 3.1944 no . .
H98B C66 3.4803 no . 2_566
H98B C67 3.3452 no . 2_566
H98B C80 3.2778 no . 2_666
H98B C81 2.8797 no . 2_666
H98B C82 3.3607 no . 2_666
H98B H28 3.2495 no . 1_556
H98B H80 3.4919 no . 2_666
H98B H81 2.8314 no . 2_666
H98C N6 3.1250 no . 2_566
H98C C60 3.4719 no . 2_566
H98C C61 2.8232 no . 2_566
H98C C62 3.1580 no . 2_566
H98C C67 2.9282 no . 2_566
H98C C68 2.7262 no . 2_566
H98C C69 3.3245 no . 2_566
H98C H71B 3.4087 no . .
H98C H80 3.5536 no . 2_666
H100 C91 3.1335 no . 2_666
H100 C92 3.0860 no . 2_666
H100 H13 3.3331 no . 1_546
H100 H72A 3.0731 no . 2_566
H100 H72C 3.2798 no . 2_566
H100 H79 3.3023 no . 2_666
H100 H91 2.6706 no . 2_666
H100 H92 2.5849 no . 2_666
H101 C12 3.1501 no . 1_546
H101 C13 3.0901 no . 1_546
H101 C101 3.2906 no . 2_656
H101 H12 2.7052 no . 1_546
H101 H13 2.5989 no . 1_546
H101 H72C 3.3876 no . 2_566
H101 H101 2.6910 no . 2_656
H102 C24 3.3079 no . 1_545
H102 C25 3.3210 no . 1_545
H102 H13 3.3454 no . 2_665
H102 H24 3.2206 no . 1_545
H102 H25 3.2492 no . 1_545
H102 H91 2.9676 no . 1_545
H103 C19 3.3121 no . 1_545
H103 C23 3.2427 no . 1_545
H103 C24 3.3105 no . 1_545
H103 C77 3.5168 no . 2_566
H103 H19A 2.8253 no . 1_545
H103 H19B 3.3548 no . 1_545
H103 H19C 3.2256 no . 1_545
H103 H23 3.3664 no . 1_545
H103 H24 3.4694 no . 1_545
H104 C55 3.0900 no . .
H104 C56 2.8648 no . .
H104 C73 3.5971 no . 2_566
H104 C77 3.2552 no . 2_566
H104 C78 2.8851 no . 2_566
H104 H19B 3.4474 no . 1_545
H104 H55 2.9385 no . .
H104 H56 2.5396 no . .
H104 H60 3.4557 no . 2_566
H104 H77 3.3172 no . 2_566
H104 H78 2.6660 no . 2_566

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        11D-Me2
