# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_9PA
_database_code_depnum_ccdc_archive 'CCDC 1055226'
_audit_update_record             
;
2015-03-20 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C19 H19 N'
_chemical_formula_moiety         'C19 H19 N'
_chemical_formula_weight         261.37
_chemical_melting_point          '145.2-146.0 degC'

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.8386(6)
_cell_length_b                   21.5698(16)
_cell_length_c                   7.7107(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.864(7)
_cell_angle_gamma                90.0000
_cell_volume                     1452.46(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11906
_cell_measurement_theta_min      4.10
_cell_measurement_theta_max      68.25
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560.00
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            16671
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_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             2646
_reflns_number_gt                1969
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1374
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2646
_refine_ls_number_parameters     181
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0619P)²+0.5162P] 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         0.290
_refine_diff_density_min         -0.180
_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 0.0181 0.0091
;
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 0.0311 0.0180
;
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 0.83127(17) 0.07439(7) 0.13255(19) 0.0268(4) Uani 1.0 4 d . . .
C1 C 0.6251(2) 0.13303(9) -0.1641(3) 0.0304(5) Uani 1.0 4 d . . .
C2 C 0.5358(3) 0.15974(9) -0.3034(3) 0.0342(5) Uani 1.0 4 d . . .
C3 C 0.6007(3) 0.19915(9) -0.4196(3) 0.0345(5) Uani 1.0 4 d . . .
C4 C 0.7521(3) 0.21243(9) -0.3890(3) 0.0319(5) Uani 1.0 4 d . . .
C5 C 1.2527(2) 0.20077(9) -0.0128(3) 0.0316(5) Uani 1.0 4 d . . .
C6 C 1.3448(3) 0.17731(9) 0.1293(3) 0.0342(5) Uani 1.0 4 d . . .
C7 C 1.2868(3) 0.13324(9) 0.2382(3) 0.0339(5) Uani 1.0 4 d . . .
C8 C 1.1385(2) 0.11404(9) 0.2032(3) 0.0310(5) Uani 1.0 4 d . . .
C9 C 0.8824(2) 0.11873(8) 0.0173(3) 0.0265(5) Uani 1.0 4 d . . .
C10 C 1.0027(2) 0.20421(9) -0.2032(3) 0.0304(5) Uani 1.0 4 d . . .
C11 C 0.7866(2) 0.14446(8) -0.1280(3) 0.0267(5) Uani 1.0 4 d . . .
C12 C 0.8501(2) 0.18686(9) -0.2418(3) 0.0280(5) Uani 1.0 4 d . . .
C13 C 1.0969(2) 0.18173(8) -0.0551(3) 0.0279(5) Uani 1.0 4 d . . .
C14 C 1.0369(2) 0.13767(8) 0.0558(3) 0.0270(5) Uani 1.0 4 d . . .
C15 C 0.7649(3) 0.09853(9) 0.2799(3) 0.0365(5) Uani 1.0 4 d . . .
C16 C 0.7737(3) 0.05121(10) 0.4244(3) 0.0466(6) Uani 1.0 4 d . . .
C17 C 0.7073(3) -0.01061(10) 0.3580(3) 0.0406(6) Uani 1.0 4 d . . .
C18 C 0.7782(3) -0.03272(10) 0.2019(3) 0.0403(6) Uani 1.0 4 d . . .
C19 C 0.7669(3) 0.01607(9) 0.0612(3) 0.0421(6) Uani 1.0 4 d . . .
H1 H 0.5796 0.1062 -0.0891 0.0364 Uiso 1.0 4 calc R . .
H2 H 0.4287 0.1519 -0.3231 0.0410 Uiso 1.0 4 calc R . .
H3 H 0.5377 0.2163 -0.5191 0.0413 Uiso 1.0 4 calc R . .
H4 H 0.7940 0.2393 -0.4670 0.0383 Uiso 1.0 4 calc R . .
H5 H 1.2927 0.2303 -0.0851 0.0379 Uiso 1.0 4 calc R . .
H6 H 1.4484 0.1905 0.1556 0.0410 Uiso 1.0 4 calc R . .
H7 H 1.3521 0.1169 0.3369 0.0407 Uiso 1.0 4 calc R . .
H8 H 1.1019 0.0844 0.2780 0.0372 Uiso 1.0 4 calc R . .
H10 H 1.0438 0.2320 -0.2794 0.0364 Uiso 1.0 4 calc R . .
H15A H 0.6565 0.1098 0.2401 0.0438 Uiso 1.0 4 calc R . .
H15B H 0.8205 0.1365 0.3252 0.0438 Uiso 1.0 4 calc R . .
H16A H 0.7171 0.0667 0.5168 0.0559 Uiso 1.0 4 calc R . .
H16B H 0.8821 0.0454 0.4777 0.0559 Uiso 1.0 4 calc R . .
H17A H 0.5952 -0.0065 0.3234 0.0488 Uiso 1.0 4 calc R . .
H17B H 0.7264 -0.0417 0.4534 0.0488 Uiso 1.0 4 calc R . .
H18A H 0.8872 -0.0431 0.2409 0.0484 Uiso 1.0 4 calc R . .
H18B H 0.7252 -0.0708 0.1532 0.0484 Uiso 1.0 4 calc R . .
H19A H 0.8226 0.0021 -0.0337 0.0506 Uiso 1.0 4 calc R . .
H19B H 0.6582 0.0222 0.0101 0.0506 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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 C9 1.426(3) yes . .
N1 C15 1.453(3) yes . .
N1 C19 1.453(3) yes . .
C1 C2 1.360(3) yes . .
C1 C11 1.432(3) yes . .
C2 C3 1.419(3) yes . .
C3 C4 1.353(3) yes . .
C4 C12 1.428(3) yes . .
C5 C6 1.358(3) yes . .
C5 C13 1.426(3) yes . .
C6 C7 1.416(3) yes . .
C7 C8 1.361(3) yes . .
C8 C14 1.429(3) yes . .
C9 C11 1.410(3) yes . .
C9 C14 1.412(3) yes . .
C10 C12 1.387(3) yes . .
C10 C13 1.393(3) yes . .
C11 C12 1.440(3) yes . .
C13 C14 1.434(3) yes . .
C15 C16 1.504(3) yes . .
C16 C17 1.514(3) yes . .
C17 C18 1.517(4) yes . .
C18 C19 1.504(3) yes . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 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
C9 N1 C15 116.87(15) yes . . .
C9 N1 C19 119.19(15) yes . . .
C15 N1 C19 115.12(17) yes . . .
C2 C1 C11 121.38(19) yes . . .
C1 C2 C3 120.72(18) yes . . .
C2 C3 C4 120.11(18) yes . . .
C3 C4 C12 121.28(19) yes . . .
C6 C5 C13 121.01(19) yes . . .
C5 C6 C7 120.10(18) yes . . .
C6 C7 C8 120.83(18) yes . . .
C7 C8 C14 121.12(18) yes . . .
N1 C9 C11 123.36(16) yes . . .
N1 C9 C14 116.89(15) yes . . .
C11 C9 C14 119.74(17) yes . . .
C12 C10 C13 121.38(18) yes . . .
C1 C11 C9 123.04(17) yes . . .
C1 C11 C12 117.45(16) yes . . .
C9 C11 C12 119.44(16) yes . . .
C4 C12 C10 121.13(18) yes . . .
C4 C12 C11 118.95(17) yes . . .
C10 C12 C11 119.86(16) yes . . .
C5 C13 C10 121.45(18) yes . . .
C5 C13 C14 119.16(16) yes . . .
C10 C13 C14 119.38(17) yes . . .
C8 C14 C9 122.16(17) yes . . .
C8 C14 C13 117.77(17) yes . . .
C9 C14 C13 120.06(16) yes . . .
N1 C15 C16 110.79(17) yes . . .
C15 C16 C17 111.98(17) yes . . .
C16 C17 C18 111.05(19) yes . . .
C17 C18 C19 111.27(18) yes . . .
N1 C19 C18 110.72(16) yes . . .
C2 C1 H1 119.312 no . . .
C11 C1 H1 119.310 no . . .
C1 C2 H2 119.639 no . . .
C3 C2 H2 119.638 no . . .
C2 C3 H3 119.948 no . . .
C4 C3 H3 119.941 no . . .
C3 C4 H4 119.355 no . . .
C12 C4 H4 119.361 no . . .
C6 C5 H5 119.496 no . . .
C13 C5 H5 119.494 no . . .
C5 C6 H6 119.949 no . . .
C7 C6 H6 119.949 no . . .
C6 C7 H7 119.586 no . . .
C8 C7 H7 119.587 no . . .
C7 C8 H8 119.445 no . . .
C14 C8 H8 119.437 no . . .
C12 C10 H10 119.309 no . . .
C13 C10 H10 119.306 no . . .
N1 C15 H15A 109.491 no . . .
N1 C15 H15B 109.483 no . . .
C16 C15 H15A 109.487 no . . .
C16 C15 H15B 109.478 no . . .
H15A C15 H15B 108.064 no . . .
C15 C16 H16A 109.228 no . . .
C15 C16 H16B 109.218 no . . .
C17 C16 H16A 109.208 no . . .
C17 C16 H16B 109.208 no . . .
H16A C16 H16B 107.911 no . . .
C16 C17 H17A 109.417 no . . .
C16 C17 H17B 109.432 no . . .
C18 C17 H17A 109.427 no . . .
C18 C17 H17B 109.425 no . . .
H17A C17 H17B 108.030 no . . .
C17 C18 H18A 109.373 no . . .
C17 C18 H18B 109.378 no . . .
C19 C18 H18A 109.379 no . . .
C19 C18 H18B 109.376 no . . .
H18A C18 H18B 108.001 no . . .
N1 C19 H19A 109.497 no . . .
N1 C19 H19B 109.509 no . . .
C18 C19 H19A 109.501 no . . .
C18 C19 H19B 109.503 no . . .
H19A C19 H19B 108.066 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
C9 N1 C15 C16 -157.66(13) no . . . .
C15 N1 C9 C11 -87.4(2) no . . . .
C15 N1 C9 C14 91.54(18) no . . . .
C9 N1 C19 C18 157.50(15) no . . . .
C19 N1 C9 C11 58.5(3) no . . . .
C19 N1 C9 C14 -122.53(17) no . . . .
C15 N1 C19 C18 -56.0(2) no . . . .
C19 N1 C15 C16 55.04(19) no . . . .
C2 C1 C11 C9 178.56(17) no . . . .
C2 C1 C11 C12 1.8(3) no . . . .
C11 C1 C2 C3 1.1(3) no . . . .
C1 C2 C3 C4 -2.5(3) no . . . .
C2 C3 C4 C12 0.8(3) no . . . .
C3 C4 C12 C10 -175.05(17) no . . . .
C3 C4 C12 C11 2.2(3) no . . . .
C6 C5 C13 C10 -178.19(17) no . . . .
C6 C5 C13 C14 0.7(3) no . . . .
C13 C5 C6 C7 -0.0(3) no . . . .
C5 C6 C7 C8 -0.4(3) no . . . .
C6 C7 C8 C14 -0.0(3) no . . . .
C7 C8 C14 C9 -179.64(17) no . . . .
C7 C8 C14 C13 0.7(3) no . . . .
N1 C9 C11 C1 6.2(3) no . . . .
N1 C9 C11 C12 -177.19(15) no . . . .
N1 C9 C14 C8 -0.2(3) no . . . .
N1 C9 C14 C13 179.47(14) no . . . .
C11 C9 C14 C8 178.79(15) no . . . .
C11 C9 C14 C13 -1.6(3) no . . . .
C14 C9 C11 C1 -172.75(15) no . . . .
C14 C9 C11 C12 3.9(3) no . . . .
C12 C10 C13 C5 -178.34(16) no . . . .
C12 C10 C13 C14 2.7(3) no . . . .
C13 C10 C12 C4 176.85(16) no . . . .
C13 C10 C12 C11 -0.4(3) no . . . .
C1 C11 C12 C4 -3.4(3) no . . . .
C1 C11 C12 C10 173.84(16) no . . . .
C9 C11 C12 C4 179.73(15) no . . . .
C9 C11 C12 C10 -3.0(3) no . . . .
C5 C13 C14 C8 -1.1(3) no . . . .
C5 C13 C14 C9 179.28(15) no . . . .
C10 C13 C14 C8 177.89(16) no . . . .
C10 C13 C14 C9 -1.8(3) no . . . .
N1 C15 C16 C17 -52.2(3) no . . . .
C15 C16 C17 C18 52.4(3) no . . . .
C16 C17 C18 C19 -53.0(2) no . . . .
C17 C18 C19 N1 53.7(3) 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 2.978(3) no . .
N1 C8 2.819(3) no . .
N1 C17 2.858(3) no . .
C1 C4 2.793(3) no . .
C1 C15 3.535(3) no . .
C1 C19 3.206(3) no . .
C2 C12 2.807(3) no . .
C3 C11 2.830(3) no . .
C5 C8 2.795(3) no . .
C6 C14 2.826(3) no . .
C7 C13 2.803(3) no . .
C8 C15 3.459(3) no . .
C9 C10 2.825(3) no . .
C11 C13 2.830(3) no . .
C11 C15 3.331(3) no . .
C11 C19 3.147(3) no . .
C12 C14 2.820(3) no . .
C14 C15 3.280(3) no . .
C14 C19 3.551(3) no . .
C15 C18 2.900(3) no . .
C16 C19 2.893(3) no . .
C3 C6 3.552(3) no . 4_454
C4 C15 3.557(3) no . 1_554
C6 C3 3.552(3) no . 4_655
C14 C18 3.570(3) no . 3_755
C15 C4 3.557(3) no . 1_556
C18 C14 3.570(3) no . 3_755
N1 H1 2.6776 no . .
N1 H8 2.4898 no . .
N1 H16A 3.2780 no . .
N1 H16B 2.7029 no . .
N1 H17A 3.2420 no . .
N1 H18A 2.6912 no . .
N1 H18B 3.2794 no . .
C1 H3 3.2653 no . .
C1 H15A 3.1265 no . .
C1 H19A 3.3910 no . .
C1 H19B 2.7348 no . .
C2 H4 3.2602 no . .
C3 H1 3.2702 no . .
C4 H2 3.2520 no . .
C4 H10 2.6210 no . .
C5 H7 3.2539 no . .
C5 H10 2.6309 no . .
C6 H8 3.2706 no . .
C7 H5 3.2621 no . .
C8 H6 3.2657 no . .
C8 H15B 3.1357 no . .
C9 H1 2.6894 no . .
C9 H8 2.6737 no . .
C9 H15A 2.8340 no . .
C9 H15B 2.5460 no . .
C9 H19A 2.5891 no . .
C9 H19B 2.8688 no . .
C10 H4 2.6372 no . .
C10 H5 2.6455 no . .
C11 H2 3.2905 no . .
C11 H4 3.3275 no . .
C11 H10 3.3040 no . .
C11 H15A 3.3077 no . .
C11 H15B 3.4650 no . .
C11 H19A 3.1614 no . .
C11 H19B 3.1216 no . .
C12 H1 3.3158 no . .
C12 H3 3.2827 no . .
C13 H6 3.2821 no . .
C13 H8 3.3117 no . .
C14 H5 3.3228 no . .
C14 H7 3.2865 no . .
C14 H10 3.2974 no . .
C14 H15B 3.0330 no . .
C14 H19A 3.4953 no . .
C15 H1 3.0611 no . .
C15 H8 2.9963 no . .
C15 H17A 2.7661 no . .
C15 H17B 3.3455 no . .
C15 H18A 3.2708 no . .
C15 H19A 3.2892 no . .
C15 H19B 2.7062 no . .
C16 H8 3.3484 no . .
C16 H18A 2.7546 no . .
C16 H18B 3.3469 no . .
C16 H19B 3.2611 no . .
C17 H15A 2.7658 no . .
C17 H15B 3.3475 no . .
C17 H19A 3.3443 no . .
C17 H19B 2.7441 no . .
C18 H15A 3.2855 no . .
C18 H16A 3.3459 no . .
C18 H16B 2.7576 no . .
C19 H1 2.6971 no . .
C19 H8 3.4943 no . .
C19 H15A 2.7129 no . .
C19 H15B 3.2887 no . .
C19 H16B 3.2778 no . .
C19 H17A 2.7520 no . .
C19 H17B 3.3406 no . .
H1 H2 2.2945 no . .
H1 H15A 2.5261 no . .
H1 H19A 3.0927 no . .
H1 H19B 2.0460 no . .
H2 H3 2.3632 no . .
H3 H4 2.2931 no . .
H4 H10 2.4510 no . .
H5 H6 2.2999 no . .
H5 H10 2.4640 no . .
H6 H7 2.3593 no . .
H7 H8 2.2972 no . .
H8 H15B 2.8028 no . .
H8 H16B 2.7887 no . .
H8 H18A 3.3296 no . .
H15A H16A 2.3128 no . .
H15A H16B 2.8515 no . .
H15A H17A 2.6665 no . .
H15A H19B 2.5932 no . .
H15B H16A 2.3866 no . .
H15B H16B 2.3101 no . .
H16A H17A 2.3212 no . .
H16A H17B 2.3934 no . .
H16B H17A 2.8584 no . .
H16B H17B 2.3194 no . .
H16B H18A 2.6477 no . .
H17A H18A 2.8631 no . .
H17A H18B 2.3293 no . .
H17A H19B 2.6353 no . .
H17B H18A 2.3288 no . .
H17B H18B 2.3961 no . .
H18A H19A 2.3210 no . .
H18A H19B 2.8542 no . .
H18B H19A 2.3810 no . .
H18B H19B 2.3221 no . .
C1 H3 3.5612 no . 4_555
C1 H4 3.3798 no . 4_555
C1 H6 3.3527 no . 1_455
C1 H16A 3.0621 no . 1_554
C1 H17A 3.4656 no . 3_655
C1 H18B 3.3879 no . 3_655
C2 H3 3.4567 no . 4_555
C2 H5 3.2991 no . 1_455
C2 H6 3.3255 no . 4_454
C2 H7 3.1296 no . 1_454
C2 H16A 3.0331 no . 1_554
C2 H17A 3.4973 no . 3_655
C2 H17B 3.5164 no . 3_655
C2 H18B 3.3416 no . 3_655
C3 H5 3.2062 no . 4_454
C3 H6 3.3487 no . 1_454
C3 H6 2.8384 no . 4_454
C3 H7 3.1982 no . 1_454
C3 H15A 3.3524 no . 1_554
C3 H15B 3.2641 no . 1_554
C3 H16A 3.1004 no . 1_554
C4 H4 3.3825 no . 4_555
C4 H6 3.4631 no . 4_454
C4 H15B 2.8841 no . 1_554
C4 H16A 3.2294 no . 1_554
C5 H2 3.2254 no . 1_655
C5 H3 3.0964 no . 4_655
C5 H5 3.5849 no . 4_555
C5 H10 3.1264 no . 4_555
C5 H18B 3.0231 no . 3_755
C6 H1 3.2508 no . 1_655
C6 H3 3.0882 no . 1_656
C6 H3 3.1760 no . 4_655
C6 H5 3.0571 no . 4_555
C6 H10 3.4610 no . 4_555
C6 H15A 3.1169 no . 1_655
C6 H18B 3.1613 no . 3_755
C7 H2 3.4453 no . 1_656
C7 H3 3.2168 no . 1_656
C7 H5 3.2401 no . 4_555
C7 H15A 3.3050 no . 1_655
C7 H17B 3.1071 no . 3_756
C7 H18B 3.2922 no . 3_755
C7 H19A 3.3864 no . 3_755
C8 H10 3.4322 no . 4_555
C8 H17B 3.1464 no . 3_756
C8 H18B 3.3010 no . 3_755
C8 H19A 2.8696 no . 3_755
C9 H4 3.1678 no . 4_555
C9 H18A 3.4666 no . 3_755
C10 H4 3.0402 no . 4_555
C10 H10 3.5125 no . 4_555
C11 H4 2.7945 no . 4_555
C11 H16A 3.1892 no . 1_554
C12 H4 2.7567 no . 4_555
C12 H15B 3.4824 no . 1_554
C12 H16A 3.2990 no . 1_554
C13 H4 3.3309 no . 4_555
C13 H10 2.9170 no . 4_555
C13 H18A 3.3272 no . 3_755
C13 H18B 3.0233 no . 3_755
C14 H4 3.4015 no . 4_555
C14 H10 3.0816 no . 4_555
C14 H18A 3.2114 no . 3_755
C14 H18B 3.1852 no . 3_755
C14 H19A 3.2738 no . 3_755
C15 H4 3.5969 no . 1_556
C15 H6 3.4427 no . 1_455
C17 H2 3.2727 no . 3_655
C17 H7 3.3827 no . 3_756
C17 H8 3.4349 no . 3_756
C18 H1 3.5249 no . 3_655
C18 H2 3.3703 no . 3_655
C18 H16B 3.5929 no . 3_756
H1 C6 3.2508 no . 1_455
H1 C18 3.5249 no . 3_655
H1 H6 2.9803 no . 1_455
H1 H16A 3.5462 no . 1_554
H1 H17A 3.0684 no . 3_655
H1 H18B 2.7703 no . 3_655
H1 H19B 3.5859 no . 3_655
H2 C5 3.2254 no . 1_455
H2 C7 3.4453 no . 1_454
H2 C17 3.2727 no . 3_655
H2 C18 3.3703 no . 3_655
H2 H5 2.8906 no . 1_455
H2 H5 3.3505 no . 4_454
H2 H6 3.4088 no . 4_454
H2 H7 2.7118 no . 1_454
H2 H16A 3.5166 no . 1_554
H2 H17A 3.1436 no . 3_655
H2 H17B 2.8492 no . 3_655
H2 H18B 2.6796 no . 3_655
H3 C1 3.5612 no . 4_554
H3 C2 3.4567 no . 4_554
H3 C5 3.0964 no . 4_454
H3 C6 3.0882 no . 1_454
H3 C6 3.1760 no . 4_454
H3 C7 3.2168 no . 1_454
H3 H5 2.4364 no . 4_454
H3 H6 2.5714 no . 1_454
H3 H6 2.6103 no . 4_454
H3 H7 2.8208 no . 1_454
H3 H15A 3.2281 no . 1_554
H3 H15B 3.4025 no . 1_554
H3 H16A 3.5855 no . 1_554
H4 C1 3.3798 no . 4_554
H4 C4 3.3825 no . 4_554
H4 C9 3.1678 no . 4_554
H4 C10 3.0402 no . 4_554
H4 C11 2.7945 no . 4_554
H4 C12 2.7567 no . 4_554
H4 C13 3.3309 no . 4_554
H4 C14 3.4015 no . 4_554
H4 C15 3.5969 no . 1_554
H4 H10 3.5641 no . 4_554
H4 H15B 2.7673 no . 1_554
H4 H15B 3.4859 no . 4_554
H5 C2 3.2991 no . 1_655
H5 C3 3.2062 no . 4_655
H5 C5 3.5849 no . 4_554
H5 C6 3.0571 no . 4_554
H5 C7 3.2401 no . 4_554
H5 H2 2.8906 no . 1_655
H5 H2 3.3505 no . 4_655
H5 H3 2.4364 no . 4_655
H5 H6 3.1076 no . 4_554
H5 H7 3.4055 no . 4_554
H5 H10 3.5569 no . 4_555
H5 H18B 3.4815 no . 3_755
H6 C1 3.3527 no . 1_655
H6 C2 3.3255 no . 4_655
H6 C3 3.3487 no . 1_656
H6 C3 2.8384 no . 4_655
H6 C4 3.4631 no . 4_655
H6 C15 3.4427 no . 1_655
H6 H1 2.9803 no . 1_655
H6 H2 3.4088 no . 4_655
H6 H3 2.5714 no . 1_656
H6 H3 2.6103 no . 4_655
H6 H5 3.1076 no . 4_555
H6 H15A 2.5431 no . 1_655
H6 H15B 3.5441 no . 1_655
H7 C2 3.1296 no . 1_656
H7 C3 3.1982 no . 1_656
H7 C17 3.3827 no . 3_756
H7 H2 2.7118 no . 1_656
H7 H3 2.8208 no . 1_656
H7 H5 3.4055 no . 4_555
H7 H15A 2.9052 no . 1_655
H7 H16A 3.4817 no . 1_655
H7 H17A 3.4322 no . 1_655
H7 H17A 3.5167 no . 3_756
H7 H17B 2.4639 no . 3_756
H8 C17 3.4349 no . 3_756
H8 H16B 3.3667 no . 3_756
H8 H17B 2.5448 no . 3_756
H8 H19A 2.8037 no . 3_755
H10 C5 3.1264 no . 4_554
H10 C6 3.4610 no . 4_554
H10 C8 3.4322 no . 4_554
H10 C10 3.5125 no . 4_554
H10 C13 2.9170 no . 4_554
H10 C14 3.0816 no . 4_554
H10 H4 3.5641 no . 4_555
H10 H5 3.5569 no . 4_554
H15A C3 3.3524 no . 1_556
H15A C6 3.1169 no . 1_455
H15A C7 3.3050 no . 1_455
H15A H3 3.2281 no . 1_556
H15A H6 2.5431 no . 1_455
H15A H7 2.9052 no . 1_455
H15B C3 3.2641 no . 1_556
H15B C4 2.8841 no . 1_556
H15B C12 3.4824 no . 1_556
H15B H3 3.4025 no . 1_556
H15B H4 2.7673 no . 1_556
H15B H4 3.4859 no . 4_555
H15B H6 3.5441 no . 1_455
H16A C1 3.0621 no . 1_556
H16A C2 3.0331 no . 1_556
H16A C3 3.1004 no . 1_556
H16A C4 3.2294 no . 1_556
H16A C11 3.1892 no . 1_556
H16A C12 3.2990 no . 1_556
H16A H1 3.5462 no . 1_556
H16A H2 3.5166 no . 1_556
H16A H3 3.5855 no . 1_556
H16A H7 3.4817 no . 1_455
H16A H17A 3.4458 no . 3_656
H16B C18 3.5929 no . 3_756
H16B H8 3.3667 no . 3_756
H16B H16B 2.8435 no . 3_756
H16B H17B 3.4204 no . 3_756
H16B H18A 2.7394 no . 3_756
H17A C1 3.4656 no . 3_655
H17A C2 3.4973 no . 3_655
H17A H1 3.0684 no . 3_655
H17A H2 3.1436 no . 3_655
H17A H7 3.4322 no . 1_455
H17A H7 3.5167 no . 3_756
H17A H16A 3.4458 no . 3_656
H17A H17A 3.4269 no . 3_656
H17A H19B 3.1566 no . 3_655
H17B C2 3.5164 no . 3_655
H17B C7 3.1071 no . 3_756
H17B C8 3.1464 no . 3_756
H17B H2 2.8492 no . 3_655
H17B H7 2.4639 no . 3_756
H17B H8 2.5448 no . 3_756
H17B H16B 3.4204 no . 3_756
H18A C9 3.4666 no . 3_755
H18A C13 3.3272 no . 3_755
H18A C14 3.2114 no . 3_755
H18A H16B 2.7394 no . 3_756
H18A H19A 3.3431 no . 3_755
H18B C1 3.3879 no . 3_655
H18B C2 3.3416 no . 3_655
H18B C5 3.0231 no . 3_755
H18B C6 3.1613 no . 3_755
H18B C7 3.2922 no . 3_755
H18B C8 3.3010 no . 3_755
H18B C13 3.0233 no . 3_755
H18B C14 3.1852 no . 3_755
H18B H1 2.7703 no . 3_655
H18B H2 2.6796 no . 3_655
H18B H5 3.4815 no . 3_755
H18B H19B 3.5842 no . 3_655
H19A C7 3.3864 no . 3_755
H19A C8 2.8696 no . 3_755
H19A C14 3.2738 no . 3_755
H19A H8 2.8037 no . 3_755
H19A H18A 3.3431 no . 3_755
H19A H19A 3.0991 no . 3_755
H19B H1 3.5859 no . 3_655
H19B H17A 3.1566 no . 3_655
H19B H18B 3.5842 no . 3_655
H19B H19B 2.9371 no . 3_655

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

#==============================================================================
# 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        9-piperidylanthracene
####################################################################### 
# 
# 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_14BPA
_database_code_depnum_ccdc_archive 'CCDC 1055227'
_audit_update_record             
;
2015-03-20 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C24 H28 N2'
_chemical_formula_moiety         'C24 H28 N2'
_chemical_formula_weight         344.50
_chemical_melting_point          '225.3-228.7 degC'

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
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 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.041(5)
_cell_length_b                   10.854(3)
_cell_length_c                   29.573(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.118(18)
_cell_angle_gamma                90.0000
_cell_volume                     5791(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    40989
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      68.17
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232.00
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            72325
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_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             10538
_reflns_number_gt                4361
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.0863
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10538
_refine_ls_number_parameters     703
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0237P)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          0.001
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.560
_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 0.0181 0.0091
;
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 0.0311 0.0180
;
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 0.92675(12) 0.0945(2) 1.06693(6) 0.0223(6) Uani 1.0 4 d . . .
N2 N 0.71368(11) -0.16333(19) 0.95863(7) 0.0218(6) Uani 1.0 4 d . . .
N3 N 0.56567(12) 0.2662(2) 0.90712(7) 0.0217(6) Uani 1.0 4 d . . .
N4 N 0.78834(11) 0.0519(2) 0.79471(7) 0.0240(6) Uani 1.0 4 d . . .
N5 N 0.36031(11) -0.0833(2) 0.88643(7) 0.0224(6) Uani 1.0 4 d . . .
N6 N 0.36530(12) 0.3396(3) 0.77261(7) 0.0288(7) Uani 1.0 4 d . . .
C1 C 0.87287(14) 0.0335(3) 1.03904(9) 0.0202(7) Uani 1.0 4 d . . .
C2 C 0.83768(13) 0.0887(3) 1.00345(8) 0.0230(8) Uani 1.0 4 d . . .
C3 C 0.78507(14) 0.0249(3) 0.97664(8) 0.0244(8) Uani 1.0 4 d . . .
C4 C 0.76678(14) -0.0950(3) 0.98448(8) 0.0202(8) Uani 1.0 4 d . . .
C5 C 0.78904(13) -0.4551(3) 1.08725(9) 0.0253(8) Uani 1.0 4 d . . .
C6 C 0.81755(14) -0.5089(3) 1.12506(9) 0.0284(8) Uani 1.0 4 d . . .
C7 C 0.86970(14) -0.4441(3) 1.15211(9) 0.0286(8) Uani 1.0 4 d . . .
C8 C 0.89148(13) -0.3289(3) 1.14043(8) 0.0258(8) Uani 1.0 4 d . . .
C9 C 0.88257(13) -0.1501(3) 1.08873(8) 0.0231(8) Uani 1.0 4 d . . .
C10 C 0.78035(13) -0.2751(3) 1.03627(8) 0.0215(7) Uani 1.0 4 d . . .
C11 C 0.85438(14) -0.0916(3) 1.05034(8) 0.0191(7) Uani 1.0 4 d . . .
C12 C 0.80035(14) -0.1566(3) 1.02282(8) 0.0202(7) Uani 1.0 4 d . . .
C13 C 0.81051(14) -0.3342(3) 1.07379(8) 0.0198(7) Uani 1.0 4 d . . .
C14 C 0.86303(14) -0.2690(3) 1.10126(9) 0.0191(7) Uani 1.0 4 d . . .
C15 C 1.00283(14) 0.0554(3) 1.05674(8) 0.0285(8) Uani 1.0 4 d . . .
C16 C 1.05564(14) 0.0997(3) 1.09343(8) 0.0350(8) Uani 1.0 4 d . . .
C17 C 1.05195(14) 0.2394(3) 1.09748(9) 0.0352(8) Uani 1.0 4 d . . .
C18 C 0.97224(14) 0.2806(3) 1.10498(8) 0.0325(8) Uani 1.0 4 d . . .
C19 C 0.92189(14) 0.2287(3) 1.06790(8) 0.0329(8) Uani 1.0 4 d . . .
C20 C 0.74798(13) -0.2538(3) 0.92824(8) 0.0274(8) Uani 1.0 4 d . . .
C21 C 0.69030(14) -0.3404(3) 0.90874(8) 0.0319(8) Uani 1.0 4 d . . .
C22 C 0.63032(14) -0.2686(3) 0.88335(8) 0.0342(8) Uani 1.0 4 d . . .
C23 C 0.59842(14) -0.1692(3) 0.91475(8) 0.0348(8) Uani 1.0 4 d . . .
C24 C 0.66012(13) -0.0878(3) 0.93372(8) 0.0285(8) Uani 1.0 4 d . . .
C25 C 0.61925(15) 0.2100(3) 0.87824(9) 0.0215(8) Uani 1.0 4 d . . .
C26 C 0.60147(14) 0.1325(3) 0.84342(8) 0.0252(8) Uani 1.0 4 d . . .
C27 C 0.65750(15) 0.0781(3) 0.81609(8) 0.0238(8) Uani 1.0 4 d . . .
C28 C 0.73086(16) 0.1005(3) 0.82303(8) 0.0212(8) Uani 1.0 4 d . . .
C29 C 0.92325(15) 0.3141(3) 0.91393(8) 0.0300(8) Uani 1.0 4 d . . .
C30 C 0.94178(15) 0.3954(3) 0.94719(9) 0.0324(8) Uani 1.0 4 d . . .
C31 C 0.88652(16) 0.4522(3) 0.97381(9) 0.0306(8) Uani 1.0 4 d . . .
C32 C 0.81414(15) 0.4252(3) 0.96656(8) 0.0262(8) Uani 1.0 4 d . . .
C33 C 0.71742(14) 0.3130(3) 0.92313(8) 0.0235(8) Uani 1.0 4 d . . .
C34 C 0.82669(14) 0.2056(3) 0.86997(8) 0.0224(8) Uani 1.0 4 d . . .
C35 C 0.69605(15) 0.2360(3) 0.88756(8) 0.0185(7) Uani 1.0 4 d . . .
C36 C 0.75267(15) 0.1803(3) 0.85980(8) 0.0191(7) Uani 1.0 4 d . . .
C37 C 0.84813(15) 0.2854(3) 0.90485(9) 0.0219(8) Uani 1.0 4 d . . .
C38 C 0.79171(16) 0.3415(3) 0.93188(8) 0.0214(7) Uani 1.0 4 d . . .
C39 C 0.54974(14) 0.3957(3) 0.89573(8) 0.0298(8) Uani 1.0 4 d . . .
C40 C 0.50830(14) 0.4581(3) 0.93403(9) 0.0344(8) Uani 1.0 4 d . . .
C41 C 0.43565(14) 0.3898(3) 0.94377(8) 0.0324(8) Uani 1.0 4 d . . .
C42 C 0.45186(14) 0.2536(3) 0.95199(8) 0.0318(8) Uani 1.0 4 d . . .
C43 C 0.49558(14) 0.1990(3) 0.91270(8) 0.0311(8) Uani 1.0 4 d . . .
C44 C 0.82108(16) -0.0612(3) 0.81208(9) 0.0519(10) Uani 1.0 4 d . . .
C45 C 0.89180(17) -0.0908(3) 0.78612(10) 0.0718(12) Uani 1.0 4 d . . .
C46 C 0.87573(16) -0.1051(3) 0.73611(10) 0.0539(10) Uani 1.0 4 d . . .
C47 C 0.83639(15) 0.0066(3) 0.71883(8) 0.0409(9) Uani 1.0 4 d . . .
C48 C 0.76797(15) 0.0354(3) 0.74727(9) 0.0471(10) Uani 1.0 4 d . . .
C49 C 0.35549(15) 0.0209(3) 0.85743(9) 0.0213(8) Uani 1.0 4 d . . .
C50 C 0.31372(14) 0.1221(3) 0.86671(8) 0.0268(8) Uani 1.0 4 d . . .
C51 C 0.31549(14) 0.2284(3) 0.83836(9) 0.0272(8) Uani 1.0 4 d . . .
C52 C 0.35862(14) 0.2333(3) 0.80056(9) 0.0209(8) Uani 1.0 4 d . . .
C53 C 0.55049(14) 0.0331(3) 0.70585(8) 0.0278(8) Uani 1.0 4 d . . .
C54 C 0.59573(15) -0.0639(3) 0.69757(9) 0.0310(8) Uani 1.0 4 d . . .
C55 C 0.59359(15) -0.1700(3) 0.72589(9) 0.0310(8) Uani 1.0 4 d . . .
C56 C 0.54624(15) -0.1750(3) 0.76137(9) 0.0277(8) Uani 1.0 4 d . . .
C57 C 0.45031(14) -0.0758(3) 0.80810(8) 0.0246(8) Uani 1.0 4 d . . .
C58 C 0.45331(14) 0.1308(3) 0.75295(8) 0.0241(8) Uani 1.0 4 d . . .
C59 C 0.40211(14) 0.0215(3) 0.81781(9) 0.0191(7) Uani 1.0 4 d . . .
C60 C 0.40406(14) 0.1293(3) 0.78928(9) 0.0209(8) Uani 1.0 4 d . . .
C61 C 0.49965(15) 0.0318(3) 0.74298(9) 0.0224(8) Uani 1.0 4 d . . .
C62 C 0.49792(15) -0.0752(3) 0.77125(9) 0.0223(8) Uani 1.0 4 d . . .
C63 C 0.32473(14) -0.1967(3) 0.86994(8) 0.0282(8) Uani 1.0 4 d . . .
C64 C 0.35608(14) -0.3073(3) 0.89519(8) 0.0325(8) Uani 1.0 4 d . . .
C65 C 0.34277(15) -0.2922(3) 0.94583(8) 0.0344(8) Uani 1.0 4 d . . .
C66 C 0.37265(14) -0.1684(3) 0.96237(8) 0.0319(8) Uani 1.0 4 d . . .
C67 C 0.34167(14) -0.0636(3) 0.93421(8) 0.0263(8) Uani 1.0 4 d . . .
C68 C 0.32353(17) 0.3324(3) 0.73104(11) 0.0682(11) Uani 1.0 4 d . . .
C69 C 0.34785(18) 0.4361(3) 0.69790(10) 0.0773(12) Uani 1.0 4 d . . .
C70 C 0.33468(18) 0.5603(3) 0.72088(11) 0.0679(12) Uani 1.0 4 d . . .
C71 C 0.37614(19) 0.5634(3) 0.76301(11) 0.0793(13) Uani 1.0 4 d . . .
C72 C 0.34916(19) 0.4559(3) 0.79377(10) 0.0776(12) Uani 1.0 4 d . . .
H2 H 0.8488 0.1721 0.9965 0.0276 Uiso 1.0 4 calc R . .
H3 H 0.7617 0.0672 0.9524 0.0293 Uiso 1.0 4 calc R . .
H5 H 0.7541 -0.4992 1.0694 0.0304 Uiso 1.0 4 calc R . .
H6 H 0.8026 -0.5898 1.1333 0.0340 Uiso 1.0 4 calc R . .
H7 H 0.8894 -0.4817 1.1785 0.0344 Uiso 1.0 4 calc R . .
H8 H 0.9266 -0.2871 1.1588 0.0310 Uiso 1.0 4 calc R . .
H9 H 0.9168 -0.1064 1.1072 0.0278 Uiso 1.0 4 calc R . .
H10 H 0.7442 -0.3178 1.0189 0.0258 Uiso 1.0 4 calc R . .
H15A H 1.0182 0.0898 1.0272 0.0342 Uiso 1.0 4 calc R . .
H15B H 1.0049 -0.0355 1.0547 0.0342 Uiso 1.0 4 calc R . .
H16A H 1.1069 0.0743 1.0859 0.0419 Uiso 1.0 4 calc R . .
H16B H 1.0421 0.0616 1.1227 0.0419 Uiso 1.0 4 calc R . .
H17A H 1.0714 0.2776 1.0695 0.0422 Uiso 1.0 4 calc R . .
H17B H 1.0832 0.2669 1.1231 0.0422 Uiso 1.0 4 calc R . .
H18A H 0.9697 0.3717 1.1047 0.0390 Uiso 1.0 4 calc R . .
H18B H 0.9550 0.2515 1.1349 0.0390 Uiso 1.0 4 calc R . .
H19A H 0.8700 0.2539 1.0736 0.0394 Uiso 1.0 4 calc R . .
H19B H 0.9369 0.2625 1.0382 0.0394 Uiso 1.0 4 calc R . .
H20A H 0.7855 -0.3020 0.9451 0.0329 Uiso 1.0 4 calc R . .
H20B H 0.7735 -0.2102 0.9033 0.0329 Uiso 1.0 4 calc R . .
H21A H 0.6673 -0.3884 0.9335 0.0382 Uiso 1.0 4 calc R . .
H21B H 0.7145 -0.3991 0.8878 0.0382 Uiso 1.0 4 calc R . .
H22A H 0.5904 -0.3253 0.8736 0.0411 Uiso 1.0 4 calc R . .
H22B H 0.6518 -0.2297 0.8561 0.0411 Uiso 1.0 4 calc R . .
H23A H 0.5627 -0.1177 0.8977 0.0417 Uiso 1.0 4 calc R . .
H23B H 0.5715 -0.2090 0.9400 0.0417 Uiso 1.0 4 calc R . .
H24A H 0.6855 -0.0446 0.9087 0.0342 Uiso 1.0 4 calc R . .
H24B H 0.6387 -0.0250 0.9542 0.0342 Uiso 1.0 4 calc R . .
H26 H 0.5509 0.1147 0.8374 0.0303 Uiso 1.0 4 calc R . .
H27 H 0.6432 0.0244 0.7923 0.0285 Uiso 1.0 4 calc R . .
H29 H 0.9612 0.2762 0.8966 0.0360 Uiso 1.0 4 calc R . .
H30 H 0.9925 0.4142 0.9526 0.0388 Uiso 1.0 4 calc R . .
H31 H 0.9001 0.5093 0.9968 0.0367 Uiso 1.0 4 calc R . .
H32 H 0.7775 0.4628 0.9850 0.0314 Uiso 1.0 4 calc R . .
H33 H 0.6802 0.3472 0.9420 0.0282 Uiso 1.0 4 calc R . .
H34 H 0.8642 0.1671 0.8525 0.0269 Uiso 1.0 4 calc R . .
H39A H 0.5195 0.3992 0.8678 0.0358 Uiso 1.0 4 calc R . .
H39B H 0.5968 0.4399 0.8900 0.0358 Uiso 1.0 4 calc R . .
H40A H 0.4974 0.5446 0.9257 0.0412 Uiso 1.0 4 calc R . .
H40B H 0.5396 0.4588 0.9616 0.0412 Uiso 1.0 4 calc R . .
H41A H 0.4115 0.4258 0.9708 0.0389 Uiso 1.0 4 calc R . .
H41B H 0.4014 0.3988 0.9178 0.0389 Uiso 1.0 4 calc R . .
H42A H 0.4806 0.2442 0.9803 0.0381 Uiso 1.0 4 calc R . .
H42B H 0.4046 0.2082 0.9555 0.0381 Uiso 1.0 4 calc R . .
H43A H 0.5060 0.1109 0.9187 0.0374 Uiso 1.0 4 calc R . .
H43B H 0.4660 0.2048 0.8845 0.0374 Uiso 1.0 4 calc R . .
H44A H 0.7854 -0.1299 0.8088 0.0623 Uiso 1.0 4 calc R . .
H44B H 0.8327 -0.0514 0.8446 0.0623 Uiso 1.0 4 calc R . .
H45A H 0.9283 -0.0237 0.7906 0.0861 Uiso 1.0 4 calc R . .
H45B H 0.9137 -0.1680 0.7980 0.0861 Uiso 1.0 4 calc R . .
H46A H 0.9227 -0.1164 0.7194 0.0647 Uiso 1.0 4 calc R . .
H46B H 0.8446 -0.1790 0.7311 0.0647 Uiso 1.0 4 calc R . .
H47A H 0.8213 -0.0071 0.6870 0.0491 Uiso 1.0 4 calc R . .
H47B H 0.8706 0.0780 0.7196 0.0491 Uiso 1.0 4 calc R . .
H48A H 0.7441 0.1114 0.7358 0.0565 Uiso 1.0 4 calc R . .
H48B H 0.7319 -0.0329 0.7446 0.0565 Uiso 1.0 4 calc R . .
H50 H 0.2827 0.1220 0.8926 0.0321 Uiso 1.0 4 calc R . .
H51 H 0.2858 0.2976 0.8460 0.0327 Uiso 1.0 4 calc R . .
H53 H 0.5525 0.1033 0.6867 0.0333 Uiso 1.0 4 calc R . .
H54 H 0.6290 -0.0612 0.6727 0.0372 Uiso 1.0 4 calc R . .
H55 H 0.6255 -0.2376 0.7199 0.0372 Uiso 1.0 4 calc R . .
H56 H 0.5453 -0.2464 0.7799 0.0333 Uiso 1.0 4 calc R . .
H57 H 0.4505 -0.1454 0.8276 0.0295 Uiso 1.0 4 calc R . .
H58 H 0.4553 0.2019 0.7343 0.0289 Uiso 1.0 4 calc R . .
H63A H 0.3338 -0.2060 0.8371 0.0339 Uiso 1.0 4 calc R . .
H63B H 0.2705 -0.1918 0.8748 0.0339 Uiso 1.0 4 calc R . .
H64A H 0.4099 -0.3143 0.8893 0.0389 Uiso 1.0 4 calc R . .
H64B H 0.3318 -0.3836 0.8843 0.0389 Uiso 1.0 4 calc R . .
H65A H 0.3677 -0.3599 0.9624 0.0413 Uiso 1.0 4 calc R . .
H65B H 0.2890 -0.2973 0.9521 0.0413 Uiso 1.0 4 calc R . .
H66A H 0.3588 -0.1563 0.9944 0.0383 Uiso 1.0 4 calc R . .
H66B H 0.4274 -0.1683 0.9604 0.0383 Uiso 1.0 4 calc R . .
H67A H 0.2872 -0.0598 0.9378 0.0316 Uiso 1.0 4 calc R . .
H67B H 0.3628 0.0156 0.9447 0.0316 Uiso 1.0 4 calc R . .
H68A H 0.2700 0.3408 0.7377 0.0818 Uiso 1.0 4 calc R . .
H68B H 0.3316 0.2511 0.7168 0.0818 Uiso 1.0 4 calc R . .
H69A H 0.4010 0.4267 0.6903 0.0927 Uiso 1.0 4 calc R . .
H69B H 0.3187 0.4310 0.6696 0.0927 Uiso 1.0 4 calc R . .
H70A H 0.3512 0.6280 0.7008 0.0815 Uiso 1.0 4 calc R . .
H70B H 0.2812 0.5714 0.7270 0.0815 Uiso 1.0 4 calc R . .
H71A H 0.3682 0.6433 0.7784 0.0952 Uiso 1.0 4 calc R . .
H71B H 0.4298 0.5544 0.7568 0.0952 Uiso 1.0 4 calc R . .
H72A H 0.3744 0.4605 0.8235 0.0931 Uiso 1.0 4 calc R . .
H72B H 0.2951 0.4633 0.7988 0.0931 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_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 C1 1.435(4) yes . .
N1 C15 1.468(4) yes . .
N1 C19 1.459(4) yes . .
N2 C4 1.431(4) yes . .
N2 C20 1.469(4) yes . .
N2 C24 1.465(4) yes . .
N3 C25 1.428(4) yes . .
N3 C39 1.473(4) yes . .
N3 C43 1.469(4) yes . .
N4 C28 1.435(4) yes . .
N4 C44 1.455(4) yes . .
N4 C48 1.461(4) yes . .
N5 C49 1.421(4) yes . .
N5 C63 1.471(4) yes . .
N5 C67 1.469(4) yes . .
N6 C52 1.425(4) yes . .
N6 C68 1.443(4) yes . .
N6 C72 1.439(4) yes . .
C1 C2 1.366(4) yes . .
C1 C11 1.439(4) yes . .
C2 C3 1.416(4) yes . .
C3 C4 1.363(4) yes . .
C4 C12 1.448(4) yes . .
C5 C6 1.361(4) yes . .
C5 C13 1.425(4) yes . .
C6 C7 1.420(4) yes . .
C7 C8 1.356(4) yes . .
C8 C14 1.423(4) yes . .
C9 C11 1.395(4) yes . .
C9 C14 1.388(4) yes . .
C10 C12 1.394(4) yes . .
C10 C13 1.392(4) yes . .
C11 C12 1.451(4) yes . .
C13 C14 1.434(4) yes . .
C15 C16 1.520(4) yes . .
C16 C17 1.522(4) yes . .
C17 C18 1.523(4) yes . .
C18 C19 1.530(4) yes . .
C20 C21 1.515(4) yes . .
C21 C22 1.529(4) yes . .
C22 C23 1.536(4) yes . .
C23 C24 1.527(4) yes . .
C25 C26 1.367(4) yes . .
C25 C35 1.440(4) yes . .
C26 C27 1.424(4) yes . .
C27 C28 1.361(4) yes . .
C28 C36 1.444(4) yes . .
C29 C30 1.363(4) yes . .
C29 C37 1.416(4) yes . .
C30 C31 1.413(4) yes . .
C31 C32 1.355(4) yes . .
C32 C38 1.428(4) yes . .
C33 C35 1.397(4) yes . .
C33 C38 1.399(4) yes . .
C34 C36 1.396(4) yes . .
C34 C37 1.401(4) yes . .
C35 C36 1.444(4) yes . .
C37 C38 1.431(4) yes . .
C39 C40 1.518(4) yes . .
C40 C41 1.534(4) yes . .
C41 C42 1.527(4) yes . .
C42 C43 1.525(4) yes . .
C44 C45 1.525(5) yes . .
C45 C46 1.515(5) yes . .
C46 C47 1.495(5) yes . .
C47 C48 1.527(4) yes . .
C49 C50 1.361(4) yes . .
C49 C59 1.444(4) yes . .
C50 C51 1.427(4) yes . .
C51 C52 1.364(4) yes . .
C52 C60 1.434(4) yes . .
C53 C54 1.355(4) yes . .
C53 C61 1.432(4) yes . .
C54 C55 1.424(4) yes . .
C55 C56 1.355(4) yes . .
C56 C62 1.421(4) yes . .
C57 C59 1.398(4) yes . .
C57 C62 1.389(4) yes . .
C58 C60 1.396(4) yes . .
C58 C61 1.393(4) yes . .
C59 C60 1.443(4) yes . .
C61 C62 1.432(4) yes . .
C63 C64 1.523(4) yes . .
C64 C65 1.526(4) yes . .
C65 C66 1.528(4) yes . .
C66 C67 1.516(4) yes . .
C68 C69 1.556(5) yes . .
C69 C70 1.528(5) yes . .
C70 C71 1.452(5) yes . .
C71 C72 1.558(5) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20A 0.990 no . .
C20 H20B 0.990 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C39 H39A 0.990 no . .
C39 H39B 0.990 no . .
C40 H40A 0.990 no . .
C40 H40B 0.990 no . .
C41 H41A 0.990 no . .
C41 H41B 0.990 no . .
C42 H42A 0.990 no . .
C42 H42B 0.990 no . .
C43 H43A 0.990 no . .
C43 H43B 0.990 no . .
C44 H44A 0.990 no . .
C44 H44B 0.990 no . .
C45 H45A 0.990 no . .
C45 H45B 0.990 no . .
C46 H46A 0.990 no . .
C46 H46B 0.990 no . .
C47 H47A 0.990 no . .
C47 H47B 0.990 no . .
C48 H48A 0.990 no . .
C48 H48B 0.990 no . .
C50 H50 0.950 no . .
C51 H51 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58 0.950 no . .
C63 H63A 0.990 no . .
C63 H63B 0.990 no . .
C64 H64A 0.990 no . .
C64 H64B 0.990 no . .
C65 H65A 0.990 no . .
C65 H65B 0.990 no . .
C66 H66A 0.990 no . .
C66 H66B 0.990 no . .
C67 H67A 0.990 no . .
C67 H67B 0.990 no . .
C68 H68A 0.990 no . .
C68 H68B 0.990 no . .
C69 H69A 0.990 no . .
C69 H69B 0.990 no . .
C70 H70A 0.990 no . .
C70 H70B 0.990 no . .
C71 H71A 0.990 no . .
C71 H71B 0.990 no . .
C72 H72A 0.990 no . .
C72 H72B 0.990 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
C1 N1 C15 112.4(2) yes . . .
C1 N1 C19 115.5(2) yes . . .
C15 N1 C19 110.4(2) yes . . .
C4 N2 C20 113.01(19) yes . . .
C4 N2 C24 114.8(2) yes . . .
C20 N2 C24 110.17(19) yes . . .
C25 N3 C39 113.8(2) yes . . .
C25 N3 C43 116.0(2) yes . . .
C39 N3 C43 109.4(2) yes . . .
C28 N4 C44 113.4(2) yes . . .
C28 N4 C48 115.2(2) yes . . .
C44 N4 C48 109.7(2) yes . . .
C49 N5 C63 116.1(2) yes . . .
C49 N5 C67 116.8(2) yes . . .
C63 N5 C67 109.86(19) yes . . .
C52 N6 C68 113.9(3) yes . . .
C52 N6 C72 116.2(3) yes . . .
C68 N6 C72 108.2(3) yes . . .
N1 C1 C2 123.6(3) yes . . .
N1 C1 C11 117.3(3) yes . . .
C2 C1 C11 119.0(3) yes . . .
C1 C2 C3 121.8(3) yes . . .
C2 C3 C4 122.3(3) yes . . .
N2 C4 C3 124.5(3) yes . . .
N2 C4 C12 117.2(3) yes . . .
C3 C4 C12 118.3(3) yes . . .
C6 C5 C13 121.5(3) yes . . .
C5 C6 C7 119.9(3) yes . . .
C6 C7 C8 120.4(3) yes . . .
C7 C8 C14 121.6(3) yes . . .
C11 C9 C14 123.2(3) yes . . .
C12 C10 C13 123.5(3) yes . . .
C1 C11 C9 122.3(3) yes . . .
C1 C11 C12 119.0(3) yes . . .
C9 C11 C12 118.6(3) yes . . .
C4 C12 C10 122.8(3) yes . . .
C4 C12 C11 119.6(3) yes . . .
C10 C12 C11 117.5(3) yes . . .
C5 C13 C10 122.8(3) yes . . .
C5 C13 C14 118.4(3) yes . . .
C10 C13 C14 118.7(3) yes . . .
C8 C14 C9 123.4(3) yes . . .
C8 C14 C13 118.2(3) yes . . .
C9 C14 C13 118.4(3) yes . . .
N1 C15 C16 110.3(2) yes . . .
C15 C16 C17 110.1(2) yes . . .
C16 C17 C18 110.2(2) yes . . .
C17 C18 C19 110.3(2) yes . . .
N1 C19 C18 110.2(2) yes . . .
N2 C20 C21 111.0(2) yes . . .
C20 C21 C22 110.8(2) yes . . .
C21 C22 C23 109.1(2) yes . . .
C22 C23 C24 110.8(2) yes . . .
N2 C24 C23 109.9(2) yes . . .
N3 C25 C26 123.7(3) yes . . .
N3 C25 C35 117.0(3) yes . . .
C26 C25 C35 119.2(3) yes . . .
C25 C26 C27 121.1(3) yes . . .
C26 C27 C28 122.1(3) yes . . .
N4 C28 C27 123.4(3) yes . . .
N4 C28 C36 117.6(3) yes . . .
C27 C28 C36 119.0(3) yes . . .
C30 C29 C37 120.8(3) yes . . .
C29 C30 C31 120.8(3) yes . . .
C30 C31 C32 119.9(3) yes . . .
C31 C32 C38 121.5(3) yes . . .
C35 C33 C38 122.3(3) yes . . .
C36 C34 C37 122.9(3) yes . . .
C25 C35 C33 121.7(3) yes . . .
C25 C35 C36 119.4(3) yes . . .
C33 C35 C36 118.9(3) yes . . .
C28 C36 C34 122.6(3) yes . . .
C28 C36 C35 119.1(3) yes . . .
C34 C36 C35 118.2(3) yes . . .
C29 C37 C34 122.6(3) yes . . .
C29 C37 C38 118.8(3) yes . . .
C34 C37 C38 118.6(3) yes . . .
C32 C38 C33 122.9(3) yes . . .
C32 C38 C37 118.1(3) yes . . .
C33 C38 C37 119.0(3) yes . . .
N3 C39 C40 110.6(2) yes . . .
C39 C40 C41 110.3(2) yes . . .
C40 C41 C42 109.5(2) yes . . .
C41 C42 C43 110.7(2) yes . . .
N3 C43 C42 109.8(2) yes . . .
N4 C44 C45 109.8(3) yes . . .
C44 C45 C46 110.8(3) yes . . .
C45 C46 C47 109.9(3) yes . . .
C46 C47 C48 111.2(3) yes . . .
N4 C48 C47 110.6(2) yes . . .
N5 C49 C50 123.6(3) yes . . .
N5 C49 C59 117.3(3) yes . . .
C50 C49 C59 118.9(3) yes . . .
C49 C50 C51 121.4(3) yes . . .
C50 C51 C52 121.8(3) yes . . .
N6 C52 C51 123.8(3) yes . . .
N6 C52 C60 116.9(3) yes . . .
C51 C52 C60 119.2(3) yes . . .
C54 C53 C61 121.1(3) yes . . .
C53 C54 C55 120.3(3) yes . . .
C54 C55 C56 120.4(3) yes . . .
C55 C56 C62 121.1(3) yes . . .
C59 C57 C62 122.9(3) yes . . .
C60 C58 C61 122.5(3) yes . . .
C49 C59 C57 121.8(3) yes . . .
C49 C59 C60 119.6(3) yes . . .
C57 C59 C60 118.5(3) yes . . .
C52 C60 C58 122.4(3) yes . . .
C52 C60 C59 119.2(3) yes . . .
C58 C60 C59 118.4(3) yes . . .
C53 C61 C58 122.7(3) yes . . .
C53 C61 C62 118.1(3) yes . . .
C58 C61 C62 119.2(3) yes . . .
C56 C62 C57 122.6(3) yes . . .
C56 C62 C61 119.0(3) yes . . .
C57 C62 C61 118.4(3) yes . . .
N5 C63 C64 109.6(2) yes . . .
C63 C64 C65 109.7(2) yes . . .
C64 C65 C66 110.6(2) yes . . .
C65 C66 C67 110.8(2) yes . . .
N5 C67 C66 109.6(2) yes . . .
N6 C68 C69 110.5(3) yes . . .
C68 C69 C70 108.3(3) yes . . .
C69 C70 C71 108.8(3) yes . . .
C70 C71 C72 108.8(3) yes . . .
N6 C72 C71 109.8(3) yes . . .
C1 C2 H2 119.084 no . . .
C3 C2 H2 119.087 no . . .
C2 C3 H3 118.871 no . . .
C4 C3 H3 118.876 no . . .
C6 C5 H5 119.272 no . . .
C13 C5 H5 119.270 no . . .
C5 C6 H6 120.038 no . . .
C7 C6 H6 120.026 no . . .
C6 C7 H7 119.823 no . . .
C8 C7 H7 119.825 no . . .
C7 C8 H8 119.185 no . . .
C14 C8 H8 119.182 no . . .
C11 C9 H9 118.417 no . . .
C14 C9 H9 118.412 no . . .
C12 C10 H10 118.242 no . . .
C13 C10 H10 118.261 no . . .
N1 C15 H15A 109.595 no . . .
N1 C15 H15B 109.603 no . . .
C16 C15 H15A 109.589 no . . .
C16 C15 H15B 109.604 no . . .
H15A C15 H15B 108.122 no . . .
C15 C16 H16A 109.641 no . . .
C15 C16 H16B 109.636 no . . .
C17 C16 H16A 109.641 no . . .
C17 C16 H16B 109.643 no . . .
H16A C16 H16B 108.156 no . . .
C16 C17 H17A 109.609 no . . .
C16 C17 H17B 109.618 no . . .
C18 C17 H17A 109.623 no . . .
C18 C17 H17B 109.615 no . . .
H17A C17 H17B 108.152 no . . .
C17 C18 H18A 109.585 no . . .
C17 C18 H18B 109.594 no . . .
C19 C18 H18A 109.583 no . . .
C19 C18 H18B 109.591 no . . .
H18A C18 H18B 108.135 no . . .
N1 C19 H19A 109.604 no . . .
N1 C19 H19B 109.612 no . . .
C18 C19 H19A 109.620 no . . .
C18 C19 H19B 109.616 no . . .
H19A C19 H19B 108.129 no . . .
N2 C20 H20A 109.439 no . . .
N2 C20 H20B 109.442 no . . .
C21 C20 H20A 109.443 no . . .
C21 C20 H20B 109.449 no . . .
H20A C20 H20B 108.058 no . . .
C20 C21 H21A 109.486 no . . .
C20 C21 H21B 109.472 no . . .
C22 C21 H21A 109.476 no . . .
C22 C21 H21B 109.462 no . . .
H21A C21 H21B 108.063 no . . .
C21 C22 H22A 109.864 no . . .
C21 C22 H22B 109.875 no . . .
C23 C22 H22A 109.861 no . . .
C23 C22 H22B 109.873 no . . .
H22A C22 H22B 108.288 no . . .
C22 C23 H23A 109.498 no . . .
C22 C23 H23B 109.497 no . . .
C24 C23 H23A 109.484 no . . .
C24 C23 H23B 109.485 no . . .
H23A C23 H23B 108.060 no . . .
N2 C24 H24A 109.677 no . . .
N2 C24 H24B 109.665 no . . .
C23 C24 H24A 109.678 no . . .
C23 C24 H24B 109.677 no . . .
H24A C24 H24B 108.177 no . . .
C25 C26 H26 119.435 no . . .
C27 C26 H26 119.436 no . . .
C26 C27 H27 118.947 no . . .
C28 C27 H27 118.939 no . . .
C30 C29 H29 119.570 no . . .
C37 C29 H29 119.589 no . . .
C29 C30 H30 119.586 no . . .
C31 C30 H30 119.591 no . . .
C30 C31 H31 120.054 no . . .
C32 C31 H31 120.064 no . . .
C31 C32 H32 119.240 no . . .
C38 C32 H32 119.236 no . . .
C35 C33 H33 118.855 no . . .
C38 C33 H33 118.845 no . . .
C36 C34 H34 118.551 no . . .
C37 C34 H34 118.555 no . . .
N3 C39 H39A 109.533 no . . .
N3 C39 H39B 109.534 no . . .
C40 C39 H39A 109.541 no . . .
C40 C39 H39B 109.544 no . . .
H39A C39 H39B 108.082 no . . .
C39 C40 H40A 109.583 no . . .
C39 C40 H40B 109.584 no . . .
C41 C40 H40A 109.600 no . . .
C41 C40 H40B 109.611 no . . .
H40A C40 H40B 108.134 no . . .
C40 C41 H41A 109.757 no . . .
C40 C41 H41B 109.774 no . . .
C42 C41 H41A 109.751 no . . .
C42 C41 H41B 109.764 no . . .
H41A C41 H41B 108.229 no . . .
C41 C42 H42A 109.503 no . . .
C41 C42 H42B 109.505 no . . .
C43 C42 H42A 109.499 no . . .
C43 C42 H42B 109.495 no . . .
H42A C42 H42B 108.073 no . . .
N3 C43 H43A 109.703 no . . .
N3 C43 H43B 109.702 no . . .
C42 C43 H43A 109.696 no . . .
C42 C43 H43B 109.694 no . . .
H43A C43 H43B 108.185 no . . .
N4 C44 H44A 109.700 no . . .
N4 C44 H44B 109.701 no . . .
C45 C44 H44A 109.700 no . . .
C45 C44 H44B 109.690 no . . .
H44A C44 H44B 108.187 no . . .
C44 C45 H45A 109.491 no . . .
C44 C45 H45B 109.497 no . . .
C46 C45 H45A 109.482 no . . .
C46 C45 H45B 109.479 no . . .
H45A C45 H45B 108.073 no . . .
C45 C46 H46A 109.699 no . . .
C45 C46 H46B 109.702 no . . .
C47 C46 H46A 109.678 no . . .
C47 C46 H46B 109.672 no . . .
H46A C46 H46B 108.175 no . . .
C46 C47 H47A 109.411 no . . .
C46 C47 H47B 109.388 no . . .
C48 C47 H47A 109.394 no . . .
C48 C47 H47B 109.386 no . . .
H47A C47 H47B 108.027 no . . .
N4 C48 H48A 109.527 no . . .
N4 C48 H48B 109.519 no . . .
C47 C48 H48A 109.529 no . . .
C47 C48 H48B 109.533 no . . .
H48A C48 H48B 108.082 no . . .
C49 C50 H50 119.292 no . . .
C51 C50 H50 119.275 no . . .
C50 C51 H51 119.106 no . . .
C52 C51 H51 119.125 no . . .
C54 C53 H53 119.422 no . . .
C61 C53 H53 119.428 no . . .
C53 C54 H54 119.830 no . . .
C55 C54 H54 119.837 no . . .
C54 C55 H55 119.814 no . . .
C56 C55 H55 119.807 no . . .
C55 C56 H56 119.452 no . . .
C62 C56 H56 119.456 no . . .
C59 C57 H57 118.538 no . . .
C62 C57 H57 118.532 no . . .
C60 C58 H58 118.736 no . . .
C61 C58 H58 118.727 no . . .
N5 C63 H63A 109.735 no . . .
N5 C63 H63B 109.743 no . . .
C64 C63 H63A 109.742 no . . .
C64 C63 H63B 109.744 no . . .
H63A C63 H63B 108.214 no . . .
C63 C64 H64A 109.719 no . . .
C63 C64 H64B 109.718 no . . .
C65 C64 H64A 109.729 no . . .
C65 C64 H64B 109.723 no . . .
H64A C64 H64B 108.200 no . . .
C64 C65 H65A 109.512 no . . .
C64 C65 H65B 109.520 no . . .
C66 C65 H65A 109.527 no . . .
C66 C65 H65B 109.527 no . . .
H65A C65 H65B 108.078 no . . .
C65 C66 H66A 109.484 no . . .
C65 C66 H66B 109.494 no . . .
C67 C66 H66A 109.479 no . . .
C67 C66 H66B 109.497 no . . .
H66A C66 H66B 108.068 no . . .
N5 C67 H67A 109.745 no . . .
N5 C67 H67B 109.756 no . . .
C66 C67 H67A 109.768 no . . .
C66 C67 H67B 109.769 no . . .
H67A C67 H67B 108.220 no . . .
N6 C68 H68A 109.565 no . . .
N6 C68 H68B 109.542 no . . .
C69 C68 H68A 109.551 no . . .
C69 C68 H68B 109.541 no . . .
H68A C68 H68B 108.104 no . . .
C68 C69 H69A 110.057 no . . .
C68 C69 H69B 110.043 no . . .
C70 C69 H69A 110.051 no . . .
C70 C69 H69B 110.040 no . . .
H69A C69 H69B 108.386 no . . .
C69 C70 H70A 109.931 no . . .
C69 C70 H70B 109.937 no . . .
C71 C70 H70A 109.937 no . . .
C71 C70 H70B 109.944 no . . .
H70A C70 H70B 108.321 no . . .
C70 C71 H71A 109.930 no . . .
C70 C71 H71B 109.935 no . . .
C72 C71 H71A 109.924 no . . .
C72 C71 H71B 109.920 no . . .
H71A C71 H71B 108.311 no . . .
N6 C72 H72A 109.704 no . . .
N6 C72 H72B 109.697 no . . .
C71 C72 H72A 109.706 no . . .
C71 C72 H72B 109.701 no . . .
H72A C72 H72B 108.181 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
C1 N1 C15 C16 -167.43(18) no . . . .
C15 N1 C1 C2 -104.3(3) no . . . .
C15 N1 C1 C11 77.1(3) no . . . .
C1 N1 C19 C18 169.69(18) no . . . .
C19 N1 C1 C2 23.6(4) no . . . .
C19 N1 C1 C11 -154.94(19) no . . . .
C15 N1 C19 C18 -61.4(3) no . . . .
C19 N1 C15 C16 62.0(3) no . . . .
C4 N2 C20 C21 168.75(18) no . . . .
C20 N2 C4 C3 106.1(3) no . . . .
C20 N2 C4 C12 -77.0(3) no . . . .
C4 N2 C24 C23 -169.62(17) no . . . .
C24 N2 C4 C3 -21.3(4) no . . . .
C24 N2 C4 C12 155.56(19) no . . . .
C20 N2 C24 C23 61.5(3) no . . . .
C24 N2 C20 C21 -61.4(3) no . . . .
C25 N3 C39 C40 -165.70(19) no . . . .
C39 N3 C25 C26 -101.0(3) no . . . .
C39 N3 C25 C35 80.2(3) no . . . .
C25 N3 C43 C42 167.18(18) no . . . .
C43 N3 C25 C26 27.1(4) no . . . .
C43 N3 C25 C35 -151.60(19) no . . . .
C39 N3 C43 C42 -62.5(3) no . . . .
C43 N3 C39 C40 62.8(3) no . . . .
C28 N4 C44 C45 -167.61(19) no . . . .
C44 N4 C28 C27 -95.8(3) no . . . .
C44 N4 C28 C36 86.2(3) no . . . .
C28 N4 C48 C47 169.42(19) no . . . .
C48 N4 C28 C27 31.7(4) no . . . .
C48 N4 C28 C36 -146.3(2) no . . . .
C44 N4 C48 C47 -61.2(3) no . . . .
C48 N4 C44 C45 62.1(3) no . . . .
C49 N5 C63 C64 160.53(19) no . . . .
C63 N5 C49 C50 110.2(3) no . . . .
C63 N5 C49 C59 -74.6(3) no . . . .
C49 N5 C67 C66 -161.87(19) no . . . .
C67 N5 C49 C50 -22.0(4) no . . . .
C67 N5 C49 C59 153.2(2) no . . . .
C63 N5 C67 C66 63.2(3) no . . . .
C67 N5 C63 C64 -64.2(3) no . . . .
C52 N6 C68 C69 -166.8(2) no . . . .
C68 N6 C52 C51 -103.1(3) no . . . .
C68 N6 C52 C60 81.0(3) no . . . .
C52 N6 C72 C71 167.0(2) no . . . .
C72 N6 C52 C51 23.6(4) no . . . .
C72 N6 C52 C60 -152.2(3) no . . . .
C68 N6 C72 C71 -63.4(3) no . . . .
C72 N6 C68 C69 62.4(3) no . . . .
N1 C1 C2 C3 179.7(2) no . . . .
N1 C1 C11 C9 4.9(4) no . . . .
N1 C1 C11 C12 -179.75(19) no . . . .
C2 C1 C11 C9 -173.7(2) no . . . .
C2 C1 C11 C12 1.6(4) no . . . .
C11 C1 C2 C3 -1.8(4) no . . . .
C1 C2 C3 C4 -0.4(4) no . . . .
C2 C3 C4 N2 179.5(2) no . . . .
C2 C3 C4 C12 2.7(4) no . . . .
N2 C4 C12 C10 -3.2(4) no . . . .
N2 C4 C12 C11 -179.79(19) no . . . .
C3 C4 C12 C10 173.9(2) no . . . .
C3 C4 C12 C11 -2.7(4) no . . . .
C6 C5 C13 C10 -177.6(3) no . . . .
C6 C5 C13 C14 -0.4(4) no . . . .
C13 C5 C6 C7 0.2(4) no . . . .
C5 C6 C7 C8 -0.2(4) no . . . .
C6 C7 C8 C14 0.3(4) no . . . .
C7 C8 C14 C9 178.4(3) no . . . .
C7 C8 C14 C13 -0.5(4) no . . . .
C11 C9 C14 C8 -179.9(3) no . . . .
C11 C9 C14 C13 -1.0(4) no . . . .
C14 C9 C11 C1 177.2(2) no . . . .
C14 C9 C11 C12 1.9(4) no . . . .
C12 C10 C13 C5 179.6(2) no . . . .
C12 C10 C13 C14 2.3(4) no . . . .
C13 C10 C12 C4 -178.1(2) no . . . .
C13 C10 C12 C11 -1.4(4) no . . . .
C1 C11 C12 C4 0.6(4) no . . . .
C1 C11 C12 C10 -176.2(2) no . . . .
C9 C11 C12 C4 176.1(2) no . . . .
C9 C11 C12 C10 -0.7(4) no . . . .
C5 C13 C14 C8 0.5(4) no . . . .
C5 C13 C14 C9 -178.5(2) no . . . .
C10 C13 C14 C8 177.8(2) no . . . .
C10 C13 C14 C9 -1.1(4) no . . . .
N1 C15 C16 C17 -58.2(3) no . . . .
C15 C16 C17 C18 54.4(3) no . . . .
C16 C17 C18 C19 -54.0(3) no . . . .
C17 C18 C19 N1 57.5(3) no . . . .
N2 C20 C21 C22 57.7(3) no . . . .
C20 C21 C22 C23 -53.6(3) no . . . .
C21 C22 C23 C24 54.2(3) no . . . .
C22 C23 C24 N2 -58.6(3) no . . . .
N3 C25 C26 C27 -179.3(2) no . . . .
N3 C25 C35 C33 -0.2(4) no . . . .
N3 C25 C35 C36 179.21(19) no . . . .
C26 C25 C35 C33 -179.0(2) no . . . .
C26 C25 C35 C36 0.4(4) no . . . .
C35 C25 C26 C27 -0.6(4) no . . . .
C25 C26 C27 C28 -0.2(4) no . . . .
C26 C27 C28 N4 -176.8(2) no . . . .
C26 C27 C28 C36 1.1(4) no . . . .
N4 C28 C36 C34 -3.6(4) no . . . .
N4 C28 C36 C35 176.85(19) no . . . .
C27 C28 C36 C34 178.3(2) no . . . .
C27 C28 C36 C35 -1.2(4) no . . . .
C30 C29 C37 C34 177.8(3) no . . . .
C30 C29 C37 C38 -1.3(4) no . . . .
C37 C29 C30 C31 0.7(4) no . . . .
C29 C30 C31 C32 0.5(4) no . . . .
C30 C31 C32 C38 -1.1(4) no . . . .
C31 C32 C38 C33 -179.1(3) no . . . .
C31 C32 C38 C37 0.5(4) no . . . .
C35 C33 C38 C32 176.5(2) no . . . .
C35 C33 C38 C37 -3.0(4) no . . . .
C38 C33 C35 C25 -178.3(2) no . . . .
C38 C33 C35 C36 2.2(4) no . . . .
C36 C34 C37 C29 -177.7(2) no . . . .
C36 C34 C37 C38 1.3(4) no . . . .
C37 C34 C36 C28 178.3(2) no . . . .
C37 C34 C36 C35 -2.1(4) no . . . .
C25 C35 C36 C28 0.5(4) no . . . .
C25 C35 C36 C34 -179.1(2) no . . . .
C33 C35 C36 C28 179.9(2) no . . . .
C33 C35 C36 C34 0.3(4) no . . . .
C29 C37 C38 C32 0.7(4) no . . . .
C29 C37 C38 C33 -179.7(2) no . . . .
C34 C37 C38 C32 -178.4(2) no . . . .
C34 C37 C38 C33 1.2(4) no . . . .
N3 C39 C40 C41 -58.5(3) no . . . .
C39 C40 C41 C42 53.6(3) no . . . .
C40 C41 C42 C43 -54.1(3) no . . . .
C41 C42 C43 N3 58.9(3) no . . . .
N4 C44 C45 C46 -58.8(3) no . . . .
C44 C45 C46 C47 54.0(3) no . . . .
C45 C46 C47 C48 -53.0(3) no . . . .
C46 C47 C48 N4 57.1(3) no . . . .
N5 C49 C50 C51 174.7(2) no . . . .
N5 C49 C59 C57 -0.1(4) no . . . .
N5 C49 C59 C60 -174.8(2) no . . . .
C50 C49 C59 C57 175.4(3) no . . . .
C50 C49 C59 C60 0.6(4) no . . . .
C59 C49 C50 C51 -0.4(4) no . . . .
C49 C50 C51 C52 0.4(4) no . . . .
C50 C51 C52 N6 -176.5(3) no . . . .
C50 C51 C52 C60 -0.7(4) no . . . .
N6 C52 C60 C58 0.5(4) no . . . .
N6 C52 C60 C59 177.0(2) no . . . .
C51 C52 C60 C58 -175.5(3) no . . . .
C51 C52 C60 C59 1.0(4) no . . . .
C54 C53 C61 C58 178.8(3) no . . . .
C54 C53 C61 C62 0.0(4) no . . . .
C61 C53 C54 C55 -0.1(4) no . . . .
C53 C54 C55 C56 0.1(4) no . . . .
C54 C55 C56 C62 -0.1(4) no . . . .
C55 C56 C62 C57 -178.0(3) no . . . .
C55 C56 C62 C61 0.1(4) no . . . .
C59 C57 C62 C56 -179.4(3) no . . . .
C59 C57 C62 C61 2.4(4) no . . . .
C62 C57 C59 C49 -177.3(3) no . . . .
C62 C57 C59 C60 -2.5(4) no . . . .
C60 C58 C61 C53 -179.7(3) no . . . .
C60 C58 C61 C62 -0.9(4) no . . . .
C61 C58 C60 C52 177.4(3) no . . . .
C61 C58 C60 C59 0.8(4) no . . . .
C49 C59 C60 C52 -0.9(4) no . . . .
C49 C59 C60 C58 175.7(2) no . . . .
C57 C59 C60 C52 -175.8(2) no . . . .
C57 C59 C60 C58 0.8(4) no . . . .
C53 C61 C62 C56 -0.1(4) no . . . .
C53 C61 C62 C57 178.2(2) no . . . .
C58 C61 C62 C56 -178.9(3) no . . . .
C58 C61 C62 C57 -0.7(4) no . . . .
N5 C63 C64 C65 58.8(3) no . . . .
C63 C64 C65 C66 -53.4(3) no . . . .
C64 C65 C66 C67 53.1(3) no . . . .
C65 C66 C67 N5 -57.5(3) no . . . .
N6 C68 C69 C70 -59.2(3) no . . . .
C68 C69 C70 C71 57.8(3) no . . . .
C69 C70 C71 C72 -59.4(3) no . . . .
C70 C71 C72 N6 63.4(4) 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 C9 2.846(4) no . .
N1 C17 2.895(4) no . .
N2 C10 2.860(4) no . .
N2 C22 2.917(4) no . .
N3 C33 2.823(4) no . .
N3 C41 2.913(4) no . .
N4 C34 2.865(4) no . .
N4 C46 2.899(4) no . .
N5 C57 2.833(4) no . .
N5 C65 2.887(4) no . .
N6 C58 2.829(4) no . .
N6 C70 2.894(4) no . .
C1 C4 2.864(4) no . .
C2 C12 2.805(4) no . .
C2 C15 3.387(4) no . .
C2 C19 2.870(4) no . .
C3 C11 2.811(4) no . .
C3 C20 3.412(4) no . .
C3 C24 2.860(4) no . .
C5 C8 2.785(4) no . .
C6 C14 2.820(4) no . .
C7 C13 2.814(4) no . .
C9 C10 2.764(4) no . .
C9 C15 3.254(4) no . .
C10 C20 3.255(4) no . .
C11 C13 2.836(4) no . .
C11 C15 3.123(4) no . .
C12 C14 2.852(4) no . .
C12 C20 3.133(4) no . .
C15 C18 2.883(4) no . .
C16 C19 2.889(4) no . .
C20 C23 2.877(4) no . .
C21 C24 2.891(4) no . .
C25 C28 2.854(4) no . .
C26 C36 2.818(4) no . .
C26 C39 3.381(4) no . .
C26 C43 2.896(4) no . .
C27 C35 2.807(4) no . .
C27 C44 3.318(4) no . .
C27 C48 2.889(4) no . .
C29 C32 2.786(4) no . .
C30 C38 2.806(4) no . .
C31 C37 2.813(4) no . .
C33 C34 2.780(4) no . .
C33 C39 3.256(4) no . .
C34 C44 3.366(4) no . .
C35 C37 2.841(4) no . .
C35 C39 3.168(4) no . .
C36 C38 2.845(4) no . .
C36 C44 3.224(4) no . .
C39 C42 2.877(4) no . .
C40 C43 2.891(4) no . .
C44 C47 2.868(4) no . .
C45 C48 2.859(5) no . .
C49 C52 2.855(4) no . .
C50 C60 2.814(4) no . .
C50 C63 3.467(4) no . .
C50 C67 2.880(4) no . .
C51 C59 2.803(4) no . .
C51 C68 3.372(5) no . .
C51 C72 2.865(5) no . .
C53 C56 2.794(4) no . .
C54 C62 2.809(4) no . .
C55 C61 2.816(4) no . .
C57 C58 2.773(4) no . .
C57 C63 3.196(4) no . .
C58 C68 3.269(4) no . .
C59 C61 2.832(4) no . .
C59 C63 3.153(4) no . .
C60 C62 2.844(4) no . .
C60 C68 3.150(5) no . .
C63 C66 2.882(4) no . .
C64 C67 2.898(4) no . .
C68 C71 2.842(5) no . .
C69 C72 2.843(5) no . .
C2 C38 3.563(4) no . .
C3 C67 3.519(4) no . 3_657
C4 C67 3.549(4) no . 3_657
C15 C15 3.566(4) no . 3_757
C16 C44 3.592(4) no . 3_757
C27 C62 3.578(4) no . .
C29 C54 3.569(4) no . 2_656
C34 C54 3.495(4) no . 2_656
C34 C55 3.456(4) no . 2_656
C37 C54 3.590(4) no . 2_656
C38 C2 3.563(4) no . .
C43 C49 3.575(4) no . .
C44 C16 3.592(4) no . 3_757
C48 C54 3.600(4) no . .
C49 C43 3.575(4) no . .
C54 C29 3.569(4) no . 2_646
C54 C34 3.495(4) no . 2_646
C54 C37 3.590(4) no . 2_646
C54 C48 3.600(4) no . .
C55 C34 3.456(4) no . 2_646
C62 C27 3.578(4) no . .
C67 C3 3.519(4) no . 3_657
C67 C4 3.549(4) no . 3_657
N1 H2 2.6480 no . .
N1 H9 2.4908 no . .
N1 H16A 3.3040 no . .
N1 H16B 2.6761 no . .
N1 H17A 3.2813 no . .
N1 H18A 3.3012 no . .
N1 H18B 2.6822 no . .
N2 H3 2.6545 no . .
N2 H10 2.5069 no . .
N2 H21A 2.6863 no . .
N2 H21B 3.3064 no . .
N2 H22B 3.3089 no . .
N2 H23A 3.2998 no . .
N2 H23B 2.6687 no . .
N3 H26 2.6519 no . .
N3 H33 2.4697 no . .
N3 H40A 3.3090 no . .
N3 H40B 2.6796 no . .
N3 H41B 3.3097 no . .
N3 H42A 2.6665 no . .
N3 H42B 3.3021 no . .
N4 H27 2.6360 no . .
N4 H34 2.5182 no . .
N4 H45A 2.6576 no . .
N4 H45B 3.2890 no . .
N4 H46B 3.2949 no . .
N4 H47A 3.3028 no . .
N4 H47B 2.6892 no . .
N5 H50 2.6376 no . .
N5 H57 2.4787 no . .
N5 H64A 2.6639 no . .
N5 H64B 3.3012 no . .
N5 H65B 3.2918 no . .
N5 H66A 3.2913 no . .
N5 H66B 2.6631 no . .
N6 H51 2.6435 no . .
N6 H58 2.4823 no . .
N6 H69A 2.6903 no . .
N6 H69B 3.3117 no . .
N6 H70B 3.2312 no . .
N6 H71A 3.3004 no . .
N6 H71B 2.6470 no . .
C1 H3 3.2717 no . .
C1 H9 2.6434 no . .
C1 H15A 2.7148 no . .
C1 H15B 2.5383 no . .
C1 H19A 2.6017 no . .
C1 H19B 2.7410 no . .
C2 H15A 3.3294 no . .
C2 H19A 2.8035 no . .
C2 H19B 2.7959 no . .
C3 H20B 3.3550 no . .
C3 H24A 2.7973 no . .
C3 H24B 2.7758 no . .
C4 H2 3.2736 no . .
C4 H10 2.6550 no . .
C4 H20A 2.5528 no . .
C4 H20B 2.7093 no . .
C4 H24A 2.7324 no . .
C4 H24B 2.5912 no . .
C5 H7 3.2604 no . .
C5 H10 2.6377 no . .
C6 H8 3.2648 no . .
C7 H5 3.2656 no . .
C8 H6 3.2608 no . .
C8 H9 2.6475 no . .
C9 H8 2.6712 no . .
C9 H15B 2.7268 no . .
C10 H5 2.6652 no . .
C10 H20A 2.7125 no . .
C11 H2 3.2768 no . .
C11 H10 3.2912 no . .
C11 H15B 2.7852 no . .
C12 H3 3.2746 no . .
C12 H9 3.3036 no . .
C12 H20A 2.7992 no . .
C13 H6 3.2887 no . .
C13 H8 3.3096 no . .
C13 H9 3.2802 no . .
C14 H5 3.3143 no . .
C14 H7 3.2828 no . .
C14 H10 3.2846 no . .
C15 H2 3.5322 no . .
C15 H9 2.7801 no . .
C15 H17A 2.7363 no . .
C15 H17B 3.3486 no . .
C15 H18B 3.2587 no . .
C15 H19A 3.2611 no . .
C15 H19B 2.6002 no . .
C16 H9 3.3836 no . .
C16 H18A 3.3510 no . .
C16 H18B 2.7425 no . .
C16 H19B 3.2185 no . .
C17 H15A 2.7068 no . .
C17 H15B 3.3502 no . .
C17 H19A 3.3595 no . .
C17 H19B 2.7248 no . .
C18 H15A 3.2057 no . .
C18 H16A 3.3518 no . .
C18 H16B 2.7397 no . .
C19 H2 2.5620 no . .
C19 H15A 2.5979 no . .
C19 H15B 3.2591 no . .
C19 H16B 3.2559 no . .
C19 H17A 2.7499 no . .
C19 H17B 3.3595 no . .
C20 H3 3.5650 no . .
C20 H10 2.7701 no . .
C20 H22A 3.3581 no . .
C20 H22B 2.7603 no . .
C20 H23B 3.2399 no . .
C20 H24A 2.6006 no . .
C20 H24B 3.2632 no . .
C21 H10 3.4064 no . .
C21 H23A 3.3536 no . .
C21 H23B 2.7365 no . .
C21 H24A 3.2121 no . .
C22 H20A 3.3596 no . .
C22 H20B 2.7230 no . .
C22 H24A 2.7314 no . .
C22 H24B 3.3756 no . .
C23 H20B 3.2081 no . .
C23 H21A 2.7399 no . .
C23 H21B 3.3545 no . .
C24 H3 2.5477 no . .
C24 H20A 3.2605 no . .
C24 H20B 2.6006 no . .
C24 H21A 3.2644 no . .
C24 H22A 3.3734 no . .
C24 H22B 2.7682 no . .
C25 H27 3.2737 no . .
C25 H33 2.6413 no . .
C25 H39A 2.7473 no . .
C25 H39B 2.5521 no . .
C25 H43A 2.6026 no . .
C25 H43B 2.7726 no . .
C26 H39A 3.3301 no . .
C26 H43A 2.8269 no . .
C26 H43B 2.8431 no . .
C27 H44A 3.2351 no . .
C27 H44B 3.5584 no . .
C27 H48A 2.8665 no . .
C27 H48B 2.7822 no . .
C28 H26 3.2794 no . .
C28 H34 2.6563 no . .
C28 H44A 2.7203 no . .
C28 H44B 2.5484 no . .
C28 H48A 2.5926 no . .
C28 H48B 2.7359 no . .
C29 H31 3.2655 no . .
C29 H34 2.6417 no . .
C30 H32 3.2537 no . .
C31 H29 3.2698 no . .
C32 H30 3.2471 no . .
C32 H33 2.6598 no . .
C33 H32 2.6750 no . .
C33 H39B 2.7538 no . .
C34 H29 2.6629 no . .
C34 H44B 2.8906 no . .
C35 H26 3.2837 no . .
C35 H34 3.2939 no . .
C35 H39B 2.8483 no . .
C36 H27 3.2768 no . .
C36 H33 3.3040 no . .
C36 H44B 2.9345 no . .
C37 H30 3.2724 no . .
C37 H32 3.3107 no . .
C37 H33 3.2940 no . .
C38 H29 3.3101 no . .
C38 H31 3.2868 no . .
C38 H34 3.2898 no . .
C39 H26 3.5052 no . .
C39 H33 2.7713 no . .
C39 H41A 3.3571 no . .
C39 H41B 2.7554 no . .
C39 H42A 3.2447 no . .
C39 H43A 3.2619 no . .
C39 H43B 2.5857 no . .
C40 H33 3.3350 no . .
C40 H42A 2.7415 no . .
C40 H42B 3.3565 no . .
C40 H43B 3.2064 no . .
C41 H39A 2.7135 no . .
C41 H39B 3.3605 no . .
C41 H43A 3.3656 no . .
C41 H43B 2.7210 no . .
C42 H39A 3.1942 no . .
C42 H40A 3.3557 no . .
C42 H40B 2.7469 no . .
C43 H26 2.6089 no . .
C43 H39A 2.5835 no . .
C43 H39B 3.2598 no . .
C43 H40B 3.2651 no . .
C43 H41A 3.3640 no . .
C43 H41B 2.7589 no . .
C44 H27 3.3905 no . .
C44 H34 2.8572 no . .
C44 H46A 3.3546 no . .
C44 H46B 2.7485 no . .
C44 H47B 3.2516 no . .
C44 H48A 3.2419 no . .
C44 H48B 2.5804 no . .
C45 H34 3.4544 no . .
C45 H47A 3.3188 no . .
C45 H47B 2.7152 no . .
C45 H48B 3.1961 no . .
C46 H44A 2.7139 no . .
C46 H44B 3.3543 no . .
C46 H48A 3.3414 no . .
C46 H48B 2.7228 no . .
C47 H44A 3.1831 no . .
C47 H45A 2.7116 no . .
C47 H45B 3.3163 no . .
C48 H27 2.6194 no . .
C48 H44A 2.5739 no . .
C48 H44B 3.2440 no . .
C48 H45A 3.2258 no . .
C48 H46A 3.3466 no . .
C48 H46B 2.7485 no . .
C49 H51 3.2734 no . .
C49 H57 2.6421 no . .
C49 H63A 2.5643 no . .
C49 H63B 2.8179 no . .
C49 H67A 2.8182 no . .
C49 H67B 2.5839 no . .
C50 H63B 3.5026 no . .
C50 H67A 2.9234 no . .
C50 H67B 2.7256 no . .
C51 H68A 3.3199 no . .
C51 H72A 2.7693 no . .
C51 H72B 2.8279 no . .
C52 H50 3.2809 no . .
C52 H58 2.6481 no . .
C52 H68A 2.7142 no . .
C52 H68B 2.5320 no . .
C52 H72A 2.5730 no . .
C52 H72B 2.7469 no . .
C53 H55 3.2615 no . .
C53 H58 2.6492 no . .
C54 H56 3.2696 no . .
C55 H53 3.2691 no . .
C56 H54 3.2620 no . .
C56 H57 2.6332 no . .
C57 H56 2.6586 no . .
C57 H63A 2.6753 no . .
C58 H53 2.6735 no . .
C58 H68B 2.7678 no . .
C59 H50 3.2780 no . .
C59 H58 3.2961 no . .
C59 H63A 2.8188 no . .
C60 H51 3.2733 no . .
C60 H57 3.2976 no . .
C60 H68B 2.8356 no . .
C61 H54 3.2865 no . .
C61 H56 3.3148 no . .
C61 H57 3.2792 no . .
C62 H53 3.3152 no . .
C62 H55 3.2751 no . .
C62 H58 3.2912 no . .
C63 H57 2.6533 no . .
C63 H65A 3.3475 no . .
C63 H65B 2.7421 no . .
C63 H66B 3.2654 no . .
C63 H67A 2.5875 no . .
C63 H67B 3.2647 no . .
C64 H57 3.1627 no . .
C64 H66A 3.3620 no . .
C64 H66B 2.7645 no . .
C64 H67A 3.2180 no . .
C65 H63A 3.3518 no . .
C65 H63B 2.7007 no . .
C65 H67A 2.7252 no . .
C65 H67B 3.3607 no . .
C66 H63B 3.1861 no . .
C66 H64A 2.7633 no . .
C66 H64B 3.3642 no . .
C67 H50 2.5877 no . .
C67 H63A 3.2636 no . .
C67 H63B 2.5814 no . .
C67 H64A 3.2695 no . .
C67 H65A 3.3544 no . .
C67 H65B 2.7603 no . .
C68 H51 3.4892 no . .
C68 H58 2.7690 no . .
C68 H70A 3.3671 no . .
C68 H70B 2.7061 no . .
C68 H71B 3.1706 no . .
C68 H72A 3.1995 no . .
C68 H72B 2.5109 no . .
C69 H58 3.3716 no . .
C69 H71A 3.2954 no . .
C69 H71B 2.6189 no . .
C69 H72B 3.1490 no . .
C70 H68A 2.6991 no . .
C70 H68B 3.3590 no . .
C70 H72A 3.2993 no . .
C70 H72B 2.6348 no . .
C71 H68A 3.1718 no . .
C71 H69A 2.6509 no . .
C71 H69B 3.2810 no . .
C72 H51 2.5789 no . .
C72 H68A 2.5189 no . .
C72 H68B 3.1980 no . .
C72 H69A 3.2166 no . .
C72 H70A 3.3230 no . .
C72 H70B 2.6390 no . .
H2 H3 2.3365 no . .
H2 H15A 3.3081 no . .
H2 H19A 2.4772 no . .
H2 H19B 2.2373 no . .
H3 H20B 3.3490 no . .
H3 H24A 2.2421 no . .
H3 H24B 2.4359 no . .
H5 H6 2.3015 no . .
H5 H10 2.4782 no . .
H6 H7 2.3679 no . .
H7 H8 2.2921 no . .
H8 H9 2.4924 no . .
H9 H15B 2.3529 no . .
H9 H16B 2.9395 no . .
H10 H20A 2.3125 no . .
H10 H21A 2.9795 no . .
H15A H16A 2.3659 no . .
H15A H16B 2.8726 no . .
H15A H17A 2.5774 no . .
H15A H19A 3.4956 no . .
H15A H19B 2.4020 no . .
H15B H16A 2.3779 no . .
H15B H16B 2.3665 no . .
H15B H19B 3.4930 no . .
H16A H17A 2.3478 no . .
H16A H17B 2.4012 no . .
H16B H17A 2.8724 no . .
H16B H17B 2.3482 no . .
H16B H18B 2.6164 no . .
H17A H18A 2.3455 no . .
H17A H18B 2.8718 no . .
H17A H19B 2.6003 no . .
H17B H18A 2.4026 no . .
H17B H18B 2.3452 no . .
H18A H19A 2.3897 no . .
H18A H19B 2.3705 no . .
H18B H19A 2.3704 no . .
H18B H19B 2.8791 no . .
H20A H21A 2.3543 no . .
H20A H21B 2.3698 no . .
H20A H24A 3.4958 no . .
H20B H21A 2.8655 no . .
H20B H21B 2.3540 no . .
H20B H22B 2.6085 no . .
H20B H24A 2.4043 no . .
H20B H24B 3.4971 no . .
H21A H22A 2.3490 no . .
H21A H22B 2.8777 no . .
H21A H23B 2.6104 no . .
H21B H22A 2.4136 no . .
H21B H22B 2.3530 no . .
H22A H23A 2.4170 no . .
H22A H23B 2.3596 no . .
H22B H23A 2.3635 no . .
H22B H23B 2.8841 no . .
H22B H24A 2.6114 no . .
H23A H24A 2.3740 no . .
H23A H24B 2.3798 no . .
H23B H24A 2.8768 no . .
H23B H24B 2.3721 no . .
H26 H27 2.3505 no . .
H26 H39A 3.2666 no . .
H26 H43A 2.5390 no . .
H26 H43B 2.2933 no . .
H27 H44A 3.1008 no . .
H27 H48A 2.6451 no . .
H27 H48B 2.2237 no . .
H29 H30 2.3005 no . .
H29 H34 2.4827 no . .
H30 H31 2.3581 no . .
H31 H32 2.2951 no . .
H32 H33 2.5015 no . .
H33 H39B 2.3736 no . .
H33 H40B 2.8702 no . .
H34 H44B 2.4489 no . .
H34 H45A 2.9958 no . .
H39A H40A 2.3633 no . .
H39A H40B 2.8696 no . .
H39A H41B 2.5955 no . .
H39A H43A 3.4807 no . .
H39A H43B 2.3736 no . .
H39B H40A 2.3721 no . .
H39B H40B 2.3639 no . .
H39B H43B 3.4799 no . .
H40A H41A 2.4181 no . .
H40A H41B 2.3566 no . .
H40B H41A 2.3549 no . .
H40B H41B 2.8814 no . .
H40B H42A 2.6201 no . .
H41A H42A 2.3488 no . .
H41A H42B 2.4077 no . .
H41B H42A 2.8756 no . .
H41B H42B 2.3516 no . .
H41B H43B 2.6003 no . .
H42A H43A 2.3727 no . .
H42A H43B 2.8760 no . .
H42B H43A 2.3774 no . .
H42B H43B 2.3748 no . .
H44A H45A 2.8754 no . .
H44A H45B 2.3738 no . .
H44A H46B 2.5915 no . .
H44A H48A 3.4730 no . .
H44A H48B 2.3751 no . .
H44B H45A 2.3715 no . .
H44B H45B 2.3772 no . .
H44B H48B 3.4758 no . .
H45A H46A 2.3362 no . .
H45A H46B 2.8654 no . .
H45A H47B 2.5908 no . .
H45B H46A 2.3948 no . .
H45B H46B 2.3383 no . .
H46A H47A 2.3813 no . .
H46A H47B 2.3105 no . .
H46B H47A 2.3133 no . .
H46B H47B 2.8486 no . .
H46B H48B 2.6091 no . .
H47A H48A 2.3841 no . .
H47A H48B 2.3626 no . .
H47B H48A 2.3613 no . .
H47B H48B 2.8745 no . .
H50 H51 2.3534 no . .
H50 H63B 3.4530 no . .
H50 H67A 2.3834 no . .
H50 H67B 2.4048 no . .
H51 H68A 3.2506 no . .
H51 H72A 2.4747 no . .
H51 H72B 2.2817 no . .
H53 H54 2.2947 no . .
H53 H58 2.4930 no . .
H54 H55 2.3689 no . .
H55 H56 2.2947 no . .
H56 H57 2.4748 no . .
H57 H63A 2.2240 no . .
H57 H63B 3.5724 no . .
H57 H64A 2.6893 no . .
H58 H68B 2.3512 no . .
H58 H69A 2.9327 no . .
H63A H64A 2.3742 no . .
H63A H64B 2.3808 no . .
H63A H67A 3.4781 no . .
H63B H64A 2.8761 no . .
H63B H64B 2.3744 no . .
H63B H65B 2.5789 no . .
H63B H67A 2.3689 no . .
H63B H67B 3.4783 no . .
H64A H65A 2.3466 no . .
H64A H65B 2.8743 no . .
H64A H66B 2.6515 no . .
H64B H65A 2.4100 no . .
H64B H65B 2.3446 no . .
H65A H66A 2.4093 no . .
H65A H66B 2.3429 no . .
H65B H66A 2.3431 no . .
H65B H66B 2.8736 no . .
H65B H67A 2.6126 no . .
H66A H67A 2.3595 no . .
H66A H67B 2.3774 no . .
H66B H67A 2.8687 no . .
H66B H67B 2.3569 no . .
H68A H69A 2.9028 no . .
H68A H69B 2.4066 no . .
H68A H70B 2.5303 no . .
H68A H72A 3.4143 no . .
H68A H72B 2.2900 no . .
H68B H69A 2.4118 no . .
H68B H69B 2.4117 no . .
H68B H72B 3.4115 no . .
H69A H70A 2.3823 no . .
H69A H70B 2.8850 no . .
H69A H71A 3.5598 no . .
H69A H71B 2.4606 no . .
H69B H70A 2.4017 no . .
H69B H70B 2.3810 no . .
H69B H71B 3.5282 no . .
H70A H71A 2.3205 no . .
H70A H71B 2.3189 no . .
H70A H72B 3.5543 no . .
H70B H71A 2.3190 no . .
H70B H71B 2.8265 no . .
H70B H72A 3.5211 no . .
H70B H72B 2.4398 no . .
H71A H72A 2.3921 no . .
H71A H72B 2.4336 no . .
H71B H72A 2.4359 no . .
H71B H72B 2.9048 no . .
N1 H15A 3.5701 no . 3_757
N2 H42B 3.3558 no . 3_657
N2 H67B 3.5593 no . 3_657
N3 H66A 3.4262 no . 3_657
N4 H55 2.7970 no . 2_656
N5 H43A 3.4992 no . .
C1 H15A 3.0833 no . 3_757
C1 H15B 3.5462 no . 3_757
C1 H67A 2.9827 no . 3_657
C2 H15A 3.3682 no . 3_757
C2 H15B 3.3732 no . 3_757
C2 H16A 3.3359 no . 3_757
C2 H65B 3.4771 no . 3_657
C2 H67A 2.8652 no . 3_657
C3 H16A 2.8983 no . 3_757
C3 H66A 3.0841 no . 3_657
C3 H67A 2.8744 no . 3_657
C3 H67B 3.5709 no . 3_657
C4 H16A 3.0989 no . 3_757
C4 H67A 3.0110 no . 3_657
C4 H67B 3.2586 no . 3_657
C5 H19A 3.5033 no . 1_545
C5 H31 3.3688 no . 1_545
C5 H32 3.1592 no . 1_545
C5 H41B 3.4931 no . 3_657
C5 H51 2.9417 no . 3_657
C5 H64B 2.9204 no . 3_647
C5 H65B 3.2476 no . 3_647
C6 H18A 3.0959 no . 1_545
C6 H19A 3.1371 no . 1_545
C6 H51 3.0786 no . 3_657
C6 H64B 2.9487 no . 3_647
C6 H72B 3.0756 no . 3_657
C7 H18A 3.0373 no . 1_545
C7 H51 3.2259 no . 3_657
C7 H72B 3.3174 no . 3_657
C8 H29 2.9327 no . 3_757
C8 H30 3.5811 no . 3_757
C8 H51 3.2425 no . 3_657
C8 H70A 2.9119 no . 4_555
C9 H29 3.1619 no . 3_757
C9 H50 3.0486 no . 3_657
C9 H69B 3.5646 no . 4_555
C9 H70A 3.3730 no . 4_555
C10 H31 3.3943 no . 1_545
C10 H32 3.2238 no . 1_545
C10 H42B 3.4243 no . 3_657
C10 H50 2.9132 no . 3_657
C11 H15A 3.2504 no . 3_757
C11 H50 3.0143 no . 3_657
C11 H67A 3.0579 no . 3_657
C12 H50 2.9417 no . 3_657
C12 H67A 3.0622 no . 3_657
C12 H67B 3.4561 no . 3_657
C13 H31 3.2718 no . 1_545
C13 H32 3.4783 no . 1_545
C13 H50 3.0211 no . 3_657
C13 H51 2.9700 no . 3_657
C14 H29 3.1720 no . 3_757
C14 H30 3.4392 no . 3_757
C14 H50 3.0809 no . 3_657
C14 H51 3.1238 no . 3_657
C14 H70A 3.3260 no . 4_555
C15 H15A 2.9635 no . 3_757
C15 H15B 3.3053 no . 3_757
C16 H20B 3.3091 no . 3_757
C16 H44B 2.7708 no . 3_757
C16 H45A 3.5373 no . 3_757
C16 H45B 3.3416 no . 3_757
C17 H20A 3.2658 no . 3_757
C17 H20B 3.1655 no . 3_757
C17 H44B 3.3788 no . 3_757
C17 H45B 3.2467 no . 3_757
C17 H53 3.1422 no . 4_555
C18 H6 3.4732 no . 1_565
C18 H53 3.0840 no . 4_555
C19 H6 3.5039 no . 1_565
C20 H16A 3.2915 no . 3_757
C20 H17A 3.2688 no . 3_757
C20 H17B 3.4101 no . 3_757
C20 H32 3.5429 no . 1_545
C21 H32 3.4788 no . 1_545
C21 H33 3.5358 no . 1_545
C21 H39B 2.9718 no . 1_545
C21 H47A 3.3670 no . 2_646
C22 H39B 3.2266 no . 1_545
C22 H40A 3.3824 no . 1_545
C22 H47A 3.4356 no . 2_646
C22 H47B 3.4691 no . 2_646
C22 H56 3.4268 no . .
C23 H42A 3.5136 no . 3_657
C23 H43A 3.4700 no . .
C23 H66B 3.3700 no . .
C24 H43A 3.5474 no . .
C24 H66A 3.4139 no . 3_657
C25 H24A 3.1412 no . .
C25 H24B 3.4159 no . .
C25 H46A 3.5292 no . 2_656
C25 H46B 3.5128 no . 2_656
C26 H23A 3.2320 no . .
C26 H24A 3.1144 no . .
C26 H46A 3.3268 no . 2_656
C26 H46B 3.1621 no . 2_656
C27 H22B 3.5451 no . .
C27 H24A 3.0847 no . .
C27 H46B 2.9834 no . 2_656
C28 H24A 3.0938 no . .
C28 H46B 3.1831 no . 2_656
C28 H55 3.3799 no . 2_656
C29 H2 3.1866 no . .
C29 H8 3.4758 no . 3_757
C29 H15B 3.4174 no . 3_757
C29 H54 3.0465 no . 2_656
C30 H2 3.2903 no . .
C30 H17A 3.5908 no . 3_767
C30 H18A 3.3622 no . 3_767
C30 H19B 3.0554 no . .
C30 H31 3.4550 no . 3_767
C31 H2 3.1878 no . .
C31 H17A 3.2892 no . 3_767
C31 H19B 2.9476 no . .
C31 H20A 3.3390 no . 1_565
C31 H30 3.4045 no . 3_767
C32 H2 2.9535 no . .
C32 H5 3.3343 no . 1_565
C32 H10 3.4316 no . 1_565
C32 H19B 3.5354 no . .
C32 H20A 3.0711 no . 1_565
C32 H21A 3.4726 no . 1_565
C32 H21B 3.5035 no . 1_565
C32 H65B 3.3455 no . 3_657
C33 H2 3.5559 no . .
C33 H3 2.9154 no . .
C33 H21A 3.3793 no . 1_565
C33 H21B 3.2956 no . 1_565
C33 H66A 3.2769 no . 3_657
C34 H3 3.0951 no . .
C34 H16A 3.5161 no . 3_757
C34 H54 2.9396 no . 2_656
C34 H55 2.8625 no . 2_656
C35 H3 2.9020 no . .
C35 H24A 3.1140 no . .
C35 H47A 3.5691 no . 2_656
C36 H3 3.0041 no . .
C36 H24A 3.0860 no . .
C36 H46B 3.5518 no . 2_656
C36 H55 3.3462 no . 2_656
C37 H2 2.9763 no . .
C37 H3 3.1660 no . .
C37 H54 2.8653 no . 2_656
C38 H2 2.8438 no . .
C38 H3 3.0864 no . .
C38 H21B 3.3999 no . 1_565
C38 H54 3.5709 no . 2_656
C39 H21A 3.3505 no . 1_565
C39 H22A 3.1833 no . 1_565
C39 H46A 3.4448 no . 2_656
C39 H47A 3.5419 no . 2_656
C40 H21A 3.3172 no . 1_565
C40 H22A 3.3046 no . 1_565
C40 H40B 3.3328 no . 3_667
C40 H41A 3.4043 no . 3_667
C40 H64A 3.3154 no . 1_565
C40 H65A 3.3242 no . 1_565
C41 H10 3.5177 no . 3_657
C41 H40B 3.2762 no . 3_667
C41 H64B 3.5538 no . 1_565
C41 H65A 3.0314 no . 1_565
C42 H23B 3.2594 no . 3_657
C42 H66B 3.5056 no . 3_657
C42 H67B 3.0492 no . .
C43 H67B 3.2565 no . .
C44 H16A 3.2846 no . 3_757
C44 H16B 3.1299 no . 3_757
C44 H17B 3.4100 no . 3_757
C44 H20B 3.2625 no . .
C45 H16B 2.9634 no . 3_757
C45 H17B 3.3250 no . 3_757
C45 H53 3.5604 no . 2_646
C47 H21B 3.4385 no . 2_656
C47 H22A 3.5434 no . 2_656
C47 H39B 3.5152 no . 2_646
C47 H55 3.3848 no . 2_656
C47 H56 3.4259 no . 2_656
C48 H54 3.4952 no . .
C48 H55 3.2707 no . 2_656
C49 H43A 3.4034 no . .
C49 H43B 2.9317 no . .
C49 H69B 3.3840 no . 2_546
C49 H70B 3.5480 no . 2_546
C50 H42B 3.2313 no . .
C50 H43B 2.9365 no . .
C50 H69B 3.3387 no . 2_546
C50 H70A 3.5810 no . 2_546
C50 H70B 3.3006 no . 2_546
C51 H41B 3.3654 no . .
C51 H43B 3.0474 no . .
C51 H70A 3.4003 no . 2_546
C51 H70B 3.1093 no . 2_546
C52 H43B 3.1616 no . .
C52 H70B 3.1788 no . 2_546
C53 H7 3.0656 no . 4_444
C53 H17B 3.3233 no . 4_454
C53 H18A 3.4805 no . 4_454
C53 H18B 3.5812 no . 4_454
C53 H27 3.0526 no . .
C53 H45B 3.3095 no . 2_656
C53 H48B 3.5381 no . .
C54 H27 3.0795 no . .
C54 H29 3.4372 no . 2_646
C54 H34 3.3529 no . 2_646
C54 H48A 3.4715 no . .
C54 H48B 2.8395 no . .
C55 H27 3.0160 no . .
C55 H34 3.0144 no . 2_646
C55 H47B 3.2400 no . 2_646
C55 H48B 2.9557 no . .
C56 H22B 3.4351 no . .
C56 H27 2.9279 no . .
C56 H47B 3.1231 no . 2_646
C57 H23A 3.3647 no . .
C57 H26 2.8821 no . .
C57 H71A 3.5009 no . 1_545
C58 H7 2.9626 no . 4_444
C58 H26 3.0563 no . .
C58 H45B 3.5793 no . 2_656
C59 H26 2.9243 no . .
C59 H43B 3.0282 no . .
C60 H26 3.0076 no . .
C60 H43B 3.1373 no . .
C60 H70B 3.4335 no . 2_546
C61 H7 2.8047 no . 4_444
C61 H26 3.0727 no . .
C61 H27 2.9703 no . .
C62 H7 3.4220 no . 4_444
C62 H26 2.9958 no . .
C62 H27 2.9018 no . .
C63 H6 3.2645 no . 3_647
C63 H69B 3.1569 no . 2_546
C63 H71A 3.3111 no . 1_545
C64 H5 3.0761 no . 3_647
C64 H6 3.1848 no . 3_647
C64 H40A 3.1442 no . 1_545
C64 H41B 3.3591 no . 1_545
C64 H71A 3.5013 no . 1_545
C64 H72A 3.3104 no . 1_545
C65 H5 2.8946 no . 3_647
C65 H32 3.5126 no . 3_657
C65 H33 3.3954 no . 3_657
C65 H40A 3.3584 no . 1_545
C65 H41A 3.3828 no . 1_545
C66 H24B 3.2475 no . 3_657
C66 H33 3.5604 no . 3_657
C66 H42A 3.2461 no . 3_657
C67 H24B 3.4564 no . 3_657
C67 H42B 3.2230 no . .
C67 H43A 3.5483 no . .
C68 H63A 3.5033 no . 2_556
C68 H63B 3.5660 no . 2_556
C69 H9 3.4887 no . 4_454
C69 H18B 3.3715 no . 4_454
C69 H63B 3.3295 no . 2_556
C70 H8 3.4908 no . 4_454
C71 H63A 3.4141 no . 1_565
C72 H64B 3.2106 no . 1_565
H2 C29 3.1866 no . .
H2 C30 3.2903 no . .
H2 C31 3.1878 no . .
H2 C32 2.9535 no . .
H2 C33 3.5559 no . .
H2 C37 2.9763 no . .
H2 C38 2.8438 no . .
H2 H15B 3.3869 no . 3_757
H2 H32 3.4252 no . .
H2 H65B 3.2179 no . 3_657
H2 H67A 3.3620 no . 3_657
H3 C33 2.9154 no . .
H3 C34 3.0951 no . .
H3 C35 2.9020 no . .
H3 C36 3.0041 no . .
H3 C37 3.1660 no . .
H3 C38 3.0864 no . .
H3 H16A 3.0452 no . 3_757
H3 H33 3.3894 no . .
H3 H66A 2.8553 no . 3_657
H3 H67A 3.3694 no . 3_657
H5 C32 3.3343 no . 1_545
H5 C64 3.0761 no . 3_647
H5 C65 2.8946 no . 3_647
H5 H19A 3.4021 no . 1_545
H5 H31 3.4049 no . 1_545
H5 H32 2.5673 no . 1_545
H5 H41A 3.3104 no . 3_657
H5 H41B 3.0337 no . 3_657
H5 H51 3.4004 no . 3_657
H5 H64B 2.4280 no . 3_647
H5 H65A 2.8361 no . 3_647
H5 H65B 2.4261 no . 3_647
H6 C18 3.4732 no . 1_545
H6 C19 3.5039 no . 1_545
H6 C63 3.2645 no . 3_647
H6 C64 3.1848 no . 3_647
H6 H18A 3.1615 no . 1_545
H6 H18B 3.2452 no . 1_545
H6 H19A 2.7361 no . 1_545
H6 H63A 3.4266 no . 3_647
H6 H63B 2.7237 no . 3_647
H6 H64B 2.4960 no . 3_647
H6 H65B 3.2553 no . 3_647
H6 H68B 3.0691 no . 4_545
H6 H72B 3.0045 no . 3_657
H7 C53 3.0656 no . 4_545
H7 C58 2.9626 no . 4_545
H7 C61 2.8047 no . 4_545
H7 C62 3.4220 no . 4_545
H7 H18A 3.0668 no . 1_545
H7 H18B 3.3848 no . 1_545
H7 H53 3.2335 no . 4_545
H7 H58 3.1362 no . 4_545
H7 H68B 3.3037 no . 4_545
H7 H72B 3.4031 no . 3_657
H8 C29 3.4758 no . 3_757
H8 C70 3.4908 no . 4_555
H8 H29 2.6105 no . 3_757
H8 H70A 2.5260 no . 4_555
H9 C69 3.4887 no . 4_555
H9 H29 2.8732 no . 3_757
H9 H69A 3.1508 no . 4_555
H9 H69B 3.1890 no . 4_555
H9 H70A 3.0229 no . 4_555
H10 C32 3.4316 no . 1_545
H10 C41 3.5177 no . 3_657
H10 H31 3.4455 no . 1_545
H10 H32 2.6529 no . 1_545
H10 H41A 3.0604 no . 3_657
H10 H41B 3.3475 no . 3_657
H10 H42B 3.0339 no . 3_657
H10 H50 3.4063 no . 3_657
H15A N1 3.5701 no . 3_757
H15A C1 3.0833 no . 3_757
H15A C2 3.3682 no . 3_757
H15A C11 3.2504 no . 3_757
H15A C15 2.9635 no . 3_757
H15A H15A 2.6089 no . 3_757
H15A H15B 2.5255 no . 3_757
H15B C1 3.5462 no . 3_757
H15B C2 3.3732 no . 3_757
H15B C15 3.3053 no . 3_757
H15B C29 3.4174 no . 3_757
H15B H2 3.3869 no . 3_757
H15B H15A 2.5255 no . 3_757
H15B H15B 3.3302 no . 3_757
H15B H29 3.0437 no . 3_757
H16A C2 3.3359 no . 3_757
H16A C3 2.8983 no . 3_757
H16A C4 3.0989 no . 3_757
H16A C20 3.2915 no . 3_757
H16A C34 3.5161 no . 3_757
H16A C44 3.2846 no . 3_757
H16A H3 3.0452 no . 3_757
H16A H20A 3.2756 no . 3_757
H16A H20B 2.6332 no . 3_757
H16A H34 3.2324 no . 3_757
H16A H44B 2.3366 no . 3_757
H16B C44 3.1299 no . 3_757
H16B C45 2.9634 no . 3_757
H16B H34 3.0912 no . 3_757
H16B H44B 2.4586 no . 3_757
H16B H45A 2.6491 no . 3_757
H16B H45B 2.7331 no . 3_757
H16B H69A 3.2430 no . 4_555
H17A C20 3.2688 no . 3_757
H17A C30 3.5908 no . 3_767
H17A C31 3.2892 no . 3_767
H17A H20A 2.6315 no . 3_757
H17A H20B 2.9999 no . 3_757
H17A H30 3.5978 no . 3_767
H17A H31 3.0757 no . 3_767
H17B C20 3.4101 no . 3_757
H17B C44 3.4100 no . 3_757
H17B C45 3.3250 no . 3_757
H17B C53 3.3233 no . 4_555
H17B H20A 3.1395 no . 3_757
H17B H20B 2.7729 no . 3_757
H17B H44A 3.4452 no . 3_757
H17B H44B 2.9467 no . 3_757
H17B H45B 2.5693 no . 3_757
H17B H53 2.4135 no . 4_555
H18A C6 3.0959 no . 1_565
H18A C7 3.0373 no . 1_565
H18A C30 3.3622 no . 3_767
H18A C53 3.4805 no . 4_555
H18A H6 3.1615 no . 1_565
H18A H7 3.0668 no . 1_565
H18A H30 2.9565 no . 3_767
H18A H53 2.8575 no . 4_555
H18B C53 3.5812 no . 4_555
H18B C69 3.3715 no . 4_555
H18B H6 3.2452 no . 1_565
H18B H7 3.3848 no . 1_565
H18B H45B 3.2191 no . 3_757
H18B H53 2.8141 no . 4_555
H18B H58 2.9833 no . 4_555
H18B H68B 3.2923 no . 4_555
H18B H69A 2.7171 no . 4_555
H18B H69B 3.3212 no . 4_555
H19A C5 3.5033 no . 1_565
H19A C6 3.1371 no . 1_565
H19A H5 3.4021 no . 1_565
H19A H6 2.7361 no . 1_565
H19A H63B 3.0377 no . 3_657
H19A H65B 3.0032 no . 3_657
H19A H67A 3.5479 no . 3_657
H19A H69B 3.5973 no . 4_555
H19B C30 3.0554 no . .
H19B C31 2.9476 no . .
H19B C32 3.5354 no . .
H19B H30 3.1844 no . .
H19B H31 3.0191 no . .
H20A C17 3.2658 no . 3_757
H20A C31 3.3390 no . 1_545
H20A C32 3.0711 no . 1_545
H20A H16A 3.2756 no . 3_757
H20A H17A 2.6315 no . 3_757
H20A H17B 3.1395 no . 3_757
H20A H31 3.2844 no . 1_545
H20A H32 2.8150 no . 1_545
H20B C16 3.3091 no . 3_757
H20B C17 3.1655 no . 3_757
H20B C44 3.2625 no . .
H20B H16A 2.6332 no . 3_757
H20B H17A 2.9999 no . 3_757
H20B H17B 2.7729 no . 3_757
H20B H44A 2.9363 no . .
H20B H44B 2.6708 no . .
H21A C32 3.4726 no . 1_545
H21A C33 3.3793 no . 1_545
H21A C39 3.3505 no . 1_545
H21A C40 3.3172 no . 1_545
H21A H32 2.9776 no . 1_545
H21A H33 2.8909 no . 1_545
H21A H39B 2.5951 no . 1_545
H21A H40A 3.1583 no . 1_545
H21A H40B 2.9588 no . 1_545
H21A H41A 3.1974 no . 3_657
H21B C32 3.5035 no . 1_545
H21B C33 3.2956 no . 1_545
H21B C38 3.3999 no . 1_545
H21B C47 3.4385 no . 2_646
H21B H32 3.4323 no . 1_545
H21B H33 3.2472 no . 1_545
H21B H39B 2.7509 no . 1_545
H21B H47A 2.5854 no . 2_646
H21B H47B 3.5328 no . 2_646
H22A C39 3.1833 no . 1_545
H22A C40 3.3046 no . 1_545
H22A C47 3.5434 no . 2_646
H22A H39A 3.2559 no . 1_545
H22A H39B 2.5959 no . 1_545
H22A H40A 2.6817 no . 1_545
H22A H47A 3.1079 no . 2_646
H22A H47B 3.0325 no . 2_646
H22A H56 3.0098 no . .
H22A H57 3.4672 no . .
H22A H64A 3.2923 no . .
H22B C27 3.5451 no . .
H22B C56 3.4351 no . .
H22B H27 3.3451 no . .
H22B H44A 2.9918 no . .
H22B H47A 3.3063 no . 2_646
H22B H47B 3.0856 no . 2_646
H22B H56 2.9621 no . .
H23A C26 3.2320 no . .
H23A C57 3.3647 no . .
H23A H26 3.0966 no . .
H23A H43A 2.7550 no . .
H23A H57 2.9110 no . .
H23A H64A 3.4947 no . .
H23A H66B 3.1164 no . .
H23B C42 3.2594 no . 3_657
H23B H40A 3.0195 no . 1_545
H23B H41A 3.5491 no . 3_657
H23B H42A 2.5683 no . 3_657
H23B H42B 3.1196 no . 3_657
H23B H64A 3.4694 no . .
H23B H66B 2.7064 no . .
H24A C25 3.1412 no . .
H24A C26 3.1144 no . .
H24A C27 3.0847 no . .
H24A C28 3.0938 no . .
H24A C35 3.1140 no . .
H24A C36 3.0860 no . .
H24A H44A 3.5846 no . .
H24A H44B 3.2658 no . .
H24B C25 3.4159 no . .
H24B C66 3.2475 no . 3_657
H24B C67 3.4564 no . 3_657
H24B H42B 3.4217 no . 3_657
H24B H43A 3.0004 no . .
H24B H66A 2.4875 no . 3_657
H24B H66B 3.4961 no . 3_657
H24B H67A 3.5827 no . 3_657
H24B H67B 2.9938 no . 3_657
H26 C57 2.8821 no . .
H26 C58 3.0563 no . .
H26 C59 2.9243 no . .
H26 C60 3.0076 no . .
H26 C61 3.0727 no . .
H26 C62 2.9958 no . .
H26 H23A 3.0966 no . .
H26 H46A 3.4015 no . 2_656
H26 H46B 3.5624 no . 2_656
H26 H57 3.3654 no . .
H27 C53 3.0526 no . .
H27 C54 3.0795 no . .
H27 C55 3.0160 no . .
H27 C56 2.9279 no . .
H27 C61 2.9703 no . .
H27 C62 2.9018 no . .
H27 H22B 3.3451 no . .
H27 H46B 3.3002 no . 2_656
H27 H55 3.5725 no . .
H27 H56 3.4479 no . .
H29 C8 2.9327 no . 3_757
H29 C9 3.1619 no . 3_757
H29 C14 3.1720 no . 3_757
H29 C54 3.4372 no . 2_656
H29 H8 2.6105 no . 3_757
H29 H9 2.8732 no . 3_757
H29 H15B 3.0437 no . 3_757
H29 H54 3.1561 no . 2_656
H30 C8 3.5811 no . 3_757
H30 C14 3.4392 no . 3_757
H30 C31 3.4045 no . 3_767
H30 H17A 3.5978 no . 3_767
H30 H18A 2.9565 no . 3_767
H30 H19B 3.1844 no . .
H30 H30 3.3791 no . 3_767
H30 H31 2.5851 no . 3_767
H31 C5 3.3688 no . 1_565
H31 C10 3.3943 no . 1_565
H31 C13 3.2718 no . 1_565
H31 C30 3.4550 no . 3_767
H31 H5 3.4049 no . 1_565
H31 H10 3.4455 no . 1_565
H31 H17A 3.0757 no . 3_767
H31 H19B 3.0191 no . .
H31 H20A 3.2844 no . 1_565
H31 H30 2.5851 no . 3_767
H32 C5 3.1592 no . 1_565
H32 C10 3.2238 no . 1_565
H32 C13 3.4783 no . 1_565
H32 C20 3.5429 no . 1_565
H32 C21 3.4788 no . 1_565
H32 C65 3.5126 no . 3_657
H32 H2 3.4252 no . .
H32 H5 2.5673 no . 1_565
H32 H10 2.6529 no . 1_565
H32 H20A 2.8150 no . 1_565
H32 H21A 2.9776 no . 1_565
H32 H21B 3.4323 no . 1_565
H32 H65A 3.2471 no . 3_657
H32 H65B 2.8523 no . 3_657
H33 C21 3.5358 no . 1_565
H33 C65 3.3954 no . 3_657
H33 C66 3.5604 no . 3_657
H33 H3 3.3894 no . .
H33 H21A 2.8909 no . 1_565
H33 H21B 3.2472 no . 1_565
H33 H65A 2.9600 no . 3_657
H33 H65B 3.2242 no . 3_657
H33 H66A 2.8845 no . 3_657
H34 C54 3.3529 no . 2_656
H34 C55 3.0144 no . 2_656
H34 H16A 3.2324 no . 3_757
H34 H16B 3.0912 no . 3_757
H34 H54 3.0446 no . 2_656
H34 H55 2.3846 no . 2_656
H39A H22A 3.2559 no . 1_565
H39A H46A 2.7883 no . 2_656
H39A H47A 3.4547 no . 2_656
H39A H72A 3.0000 no . .
H39B C21 2.9718 no . 1_565
H39B C22 3.2266 no . 1_565
H39B C47 3.5152 no . 2_656
H39B H21A 2.5951 no . 1_565
H39B H21B 2.7509 no . 1_565
H39B H22A 2.5959 no . 1_565
H39B H46A 3.3121 no . 2_656
H39B H47A 2.7794 no . 2_656
H40A C22 3.3824 no . 1_565
H40A C64 3.1442 no . 1_565
H40A C65 3.3584 no . 1_565
H40A H21A 3.1583 no . 1_565
H40A H22A 2.6817 no . 1_565
H40A H23B 3.0195 no . 1_565
H40A H40B 3.4024 no . 3_667
H40A H41A 3.4871 no . 3_667
H40A H64A 2.4470 no . 1_565
H40A H64B 3.3182 no . 1_565
H40A H65A 2.7821 no . 1_565
H40A H66B 3.5160 no . 1_565
H40B C40 3.3328 no . 3_667
H40B C41 3.2762 no . 3_667
H40B H21A 2.9588 no . 1_565
H40B H40A 3.4024 no . 3_667
H40B H40B 2.8339 no . 3_667
H40B H41A 2.5191 no . 3_667
H40B H65A 2.9985 no . 3_657
H41A C40 3.4043 no . 3_667
H41A C65 3.3828 no . 1_565
H41A H5 3.3104 no . 3_657
H41A H10 3.0604 no . 3_657
H41A H21A 3.1974 no . 3_657
H41A H23B 3.5491 no . 3_657
H41A H40A 3.4871 no . 3_667
H41A H40B 2.5191 no . 3_667
H41A H64B 3.5864 no . 1_565
H41A H65A 2.4692 no . 1_565
H41B C5 3.4931 no . 3_657
H41B C51 3.3654 no . .
H41B C64 3.3591 no . 1_565
H41B H5 3.0337 no . 3_657
H41B H10 3.3475 no . 3_657
H41B H51 3.1689 no . .
H41B H64A 3.2291 no . 1_565
H41B H64B 2.8502 no . 1_565
H41B H65A 2.9957 no . 1_565
H41B H72A 2.9075 no . .
H42A C23 3.5136 no . 3_657
H42A C66 3.2461 no . 3_657
H42A H23B 2.5683 no . 3_657
H42A H65A 3.4517 no . 3_657
H42A H66A 3.1384 no . 3_657
H42A H66B 2.5479 no . 3_657
H42A H67B 3.4320 no . .
H42B N2 3.3558 no . 3_657
H42B C10 3.4243 no . 3_657
H42B C50 3.2313 no . .
H42B C67 3.2230 no . .
H42B H10 3.0339 no . 3_657
H42B H23B 3.1196 no . 3_657
H42B H24B 3.4217 no . 3_657
H42B H50 3.0257 no . .
H42B H67B 2.2452 no . .
H43A N5 3.4992 no . .
H43A C23 3.4700 no . .
H43A C24 3.5474 no . .
H43A C49 3.4034 no . .
H43A C67 3.5483 no . .
H43A H23A 2.7550 no . .
H43A H24B 3.0004 no . .
H43A H66A 3.5742 no . 3_657
H43A H66B 3.5669 no . .
H43A H67B 2.8878 no . .
H43B C49 2.9317 no . .
H43B C50 2.9365 no . .
H43B C51 3.0474 no . .
H43B C52 3.1616 no . .
H43B C59 3.0282 no . .
H43B C60 3.1373 no . .
H43B H50 3.4352 no . .
H43B H51 3.5862 no . .
H43B H67B 3.2949 no . .
H44A H17B 3.4452 no . 3_757
H44A H20B 2.9363 no . .
H44A H22B 2.9918 no . .
H44A H24A 3.5846 no . .
H44A H48A 3.1475 no . 2_646
H44B C16 2.7708 no . 3_757
H44B C17 3.3788 no . 3_757
H44B H16A 2.3366 no . 3_757
H44B H16B 2.4586 no . 3_757
H44B H17B 2.9467 no . 3_757
H44B H20B 2.6708 no . .
H44B H24A 3.2658 no . .
H45A C16 3.5373 no . 3_757
H45A H16B 2.6491 no . 3_757
H45A H55 3.2685 no . 2_656
H45A H69A 3.1765 no . 2_646
H45A H71B 3.0436 no . 2_646
H45B C16 3.3416 no . 3_757
H45B C17 3.2467 no . 3_757
H45B C53 3.3095 no . 2_646
H45B C58 3.5793 no . 2_646
H45B H16B 2.7331 no . 3_757
H45B H17B 2.5693 no . 3_757
H45B H18B 3.2191 no . 3_757
H45B H53 2.5958 no . 2_646
H45B H58 2.9154 no . 2_646
H45B H69A 3.5150 no . 2_646
H46A C25 3.5292 no . 2_646
H46A C26 3.3268 no . 2_646
H46A C39 3.4448 no . 2_646
H46A H26 3.4015 no . 2_646
H46A H39A 2.7883 no . 2_646
H46A H39B 3.3121 no . 2_646
H46A H58 3.2540 no . 2_646
H46A H71B 3.3169 no . 2_646
H46B C25 3.5128 no . 2_646
H46B C26 3.1621 no . 2_646
H46B C27 2.9834 no . 2_646
H46B C28 3.1831 no . 2_646
H46B C36 3.5518 no . 2_646
H46B H26 3.5624 no . 2_646
H46B H27 3.3002 no . 2_646
H46B H48A 2.9490 no . 2_646
H47A C21 3.3670 no . 2_656
H47A C22 3.4356 no . 2_656
H47A C35 3.5691 no . 2_646
H47A C39 3.5419 no . 2_646
H47A H21B 2.5854 no . 2_656
H47A H22A 3.1079 no . 2_656
H47A H22B 3.3063 no . 2_656
H47A H39A 3.4547 no . 2_646
H47A H39B 2.7794 no . 2_646
H47A H54 3.5417 no . .
H47B C22 3.4691 no . 2_656
H47B C55 3.2400 no . 2_656
H47B C56 3.1231 no . 2_656
H47B H21B 3.5328 no . 2_656
H47B H22A 3.0325 no . 2_656
H47B H22B 3.0856 no . 2_656
H47B H55 2.6863 no . 2_656
H47B H56 2.4359 no . 2_656
H48A C54 3.4715 no . .
H48A H44A 3.1475 no . 2_656
H48A H46B 2.9490 no . 2_656
H48A H54 3.3589 no . .
H48A H55 3.1500 no . 2_656
H48B C53 3.5381 no . .
H48B C54 2.8395 no . .
H48B C55 2.9557 no . .
H48B H54 2.8336 no . .
H48B H55 3.0233 no . .
H50 C9 3.0486 no . 3_657
H50 C10 2.9132 no . 3_657
H50 C11 3.0143 no . 3_657
H50 C12 2.9417 no . 3_657
H50 C13 3.0211 no . 3_657
H50 C14 3.0809 no . 3_657
H50 H10 3.4063 no . 3_657
H50 H42B 3.0257 no . .
H50 H43B 3.4352 no . .
H50 H69B 3.3182 no . 2_546
H51 C5 2.9417 no . 3_657
H51 C6 3.0786 no . 3_657
H51 C7 3.2259 no . 3_657
H51 C8 3.2425 no . 3_657
H51 C13 2.9700 no . 3_657
H51 C14 3.1238 no . 3_657
H51 H5 3.4004 no . 3_657
H51 H41B 3.1689 no . .
H51 H43B 3.5862 no . .
H51 H70A 3.3776 no . 2_546
H51 H70B 3.4846 no . 2_546
H53 C17 3.1422 no . 4_454
H53 C18 3.0840 no . 4_454
H53 C45 3.5604 no . 2_656
H53 H7 3.2335 no . 4_444
H53 H17B 2.4135 no . 4_454
H53 H18A 2.8575 no . 4_454
H53 H18B 2.8141 no . 4_454
H53 H45B 2.5958 no . 2_656
H54 C29 3.0465 no . 2_646
H54 C34 2.9396 no . 2_646
H54 C37 2.8653 no . 2_646
H54 C38 3.5709 no . 2_646
H54 C48 3.4952 no . .
H54 H29 3.1561 no . 2_646
H54 H34 3.0446 no . 2_646
H54 H47A 3.5417 no . .
H54 H48A 3.3589 no . .
H54 H48B 2.8336 no . .
H55 N4 2.7970 no . 2_646
H55 C28 3.3799 no . 2_646
H55 C34 2.8625 no . 2_646
H55 C36 3.3462 no . 2_646
H55 C47 3.3848 no . 2_646
H55 C48 3.2707 no . 2_646
H55 H27 3.5725 no . .
H55 H34 2.3846 no . 2_646
H55 H45A 3.2685 no . 2_646
H55 H47B 2.6863 no . 2_646
H55 H48A 3.1500 no . 2_646
H55 H48B 3.0233 no . .
H56 C22 3.4268 no . .
H56 C47 3.4259 no . 2_646
H56 H22A 3.0098 no . .
H56 H22B 2.9621 no . .
H56 H27 3.4479 no . .
H56 H47B 2.4359 no . 2_646
H56 H71A 3.4131 no . 1_545
H56 H71B 3.0793 no . 1_545
H57 H22A 3.4672 no . .
H57 H23A 2.9110 no . .
H57 H26 3.3654 no . .
H57 H71A 3.0935 no . 1_545
H58 H7 3.1362 no . 4_444
H58 H18B 2.9833 no . 4_454
H58 H45B 2.9154 no . 2_656
H58 H46A 3.2540 no . 2_656
H63A C68 3.5033 no . 2_546
H63A C71 3.4141 no . 1_545
H63A H6 3.4266 no . 3_647
H63A H68A 2.9393 no . 2_546
H63A H68B 3.4126 no . 2_546
H63A H69B 3.1335 no . 2_546
H63A H71A 2.4650 no . 1_545
H63B C68 3.5660 no . 2_546
H63B C69 3.3295 no . 2_546
H63B H6 2.7237 no . 3_647
H63B H19A 3.0377 no . 3_657
H63B H68A 3.4206 no . 2_546
H63B H68B 3.3296 no . 2_546
H63B H69B 2.4648 no . 2_546
H64A C40 3.3154 no . 1_545
H64A H22A 3.2923 no . .
H64A H23A 3.4947 no . .
H64A H23B 3.4694 no . .
H64A H40A 2.4470 no . 1_545
H64A H41B 3.2291 no . 1_545
H64A H71A 3.3933 no . 1_545
H64A H72A 3.1887 no . 1_545
H64B C5 2.9204 no . 3_647
H64B C6 2.9487 no . 3_647
H64B C41 3.5538 no . 1_545
H64B C72 3.2106 no . 1_545
H64B H5 2.4280 no . 3_647
H64B H6 2.4960 no . 3_647
H64B H40A 3.3182 no . 1_545
H64B H41A 3.5864 no . 1_545
H64B H41B 2.8502 no . 1_545
H64B H71A 3.2144 no . 1_545
H64B H72A 2.5876 no . 1_545
H64B H72B 3.0958 no . 1_545
H65A C40 3.3242 no . 1_545
H65A C41 3.0314 no . 1_545
H65A H5 2.8361 no . 3_647
H65A H32 3.2471 no . 3_657
H65A H33 2.9600 no . 3_657
H65A H40A 2.7821 no . 1_545
H65A H40B 2.9985 no . 3_657
H65A H41A 2.4692 no . 1_545
H65A H41B 2.9957 no . 1_545
H65A H42A 3.4517 no . 3_657
H65B C2 3.4771 no . 3_657
H65B C5 3.2476 no . 3_647
H65B C32 3.3455 no . 3_657
H65B H2 3.2179 no . 3_657
H65B H5 2.4261 no . 3_647
H65B H6 3.2553 no . 3_647
H65B H19A 3.0032 no . 3_657
H65B H32 2.8523 no . 3_657
H65B H33 3.2242 no . 3_657
H66A N3 3.4262 no . 3_657
H66A C3 3.0841 no . 3_657
H66A C24 3.4139 no . 3_657
H66A C33 3.2769 no . 3_657
H66A H3 2.8553 no . 3_657
H66A H24B 2.4875 no . 3_657
H66A H33 2.8845 no . 3_657
H66A H42A 3.1384 no . 3_657
H66A H43A 3.5742 no . 3_657
H66B C23 3.3700 no . .
H66B C42 3.5056 no . 3_657
H66B H23A 3.1164 no . .
H66B H23B 2.7064 no . .
H66B H24B 3.4961 no . 3_657
H66B H40A 3.5160 no . 1_545
H66B H42A 2.5479 no . 3_657
H66B H43A 3.5669 no . .
H67A C1 2.9827 no . 3_657
H67A C2 2.8652 no . 3_657
H67A C3 2.8744 no . 3_657
H67A C4 3.0110 no . 3_657
H67A C11 3.0579 no . 3_657
H67A C12 3.0622 no . 3_657
H67A H2 3.3620 no . 3_657
H67A H3 3.3694 no . 3_657
H67A H19A 3.5479 no . 3_657
H67A H24B 3.5827 no . 3_657
H67B N2 3.5593 no . 3_657
H67B C3 3.5709 no . 3_657
H67B C4 3.2586 no . 3_657
H67B C12 3.4561 no . 3_657
H67B C42 3.0492 no . .
H67B C43 3.2565 no . .
H67B H24B 2.9938 no . 3_657
H67B H42A 3.4320 no . .
H67B H42B 2.2452 no . .
H67B H43A 2.8878 no . .
H67B H43B 3.2949 no . .
H68A H63A 2.9393 no . 2_556
H68A H63B 3.4206 no . 2_556
H68A H70B 3.2404 no . 2_546
H68A H71A 3.3217 no . 2_546
H68B H6 3.0691 no . 4_444
H68B H7 3.3037 no . 4_444
H68B H18B 3.2923 no . 4_454
H68B H63A 3.4126 no . 2_556
H68B H63B 3.3296 no . 2_556
H68B H70B 3.2747 no . 2_546
H69A H9 3.1508 no . 4_454
H69A H16B 3.2430 no . 4_454
H69A H18B 2.7171 no . 4_454
H69A H45A 3.1765 no . 2_656
H69A H45B 3.5150 no . 2_656
H69B C9 3.5646 no . 4_454
H69B C49 3.3840 no . 2_556
H69B C50 3.3387 no . 2_556
H69B C63 3.1569 no . 2_556
H69B H9 3.1890 no . 4_454
H69B H18B 3.3212 no . 4_454
H69B H19A 3.5973 no . 4_454
H69B H50 3.3182 no . 2_556
H69B H63A 3.1335 no . 2_556
H69B H63B 2.4648 no . 2_556
H70A C8 2.9119 no . 4_454
H70A C9 3.3730 no . 4_454
H70A C14 3.3260 no . 4_454
H70A C50 3.5810 no . 2_556
H70A C51 3.4003 no . 2_556
H70A H8 2.5260 no . 4_454
H70A H9 3.0229 no . 4_454
H70A H51 3.3776 no . 2_556
H70B C49 3.5480 no . 2_556
H70B C50 3.3006 no . 2_556
H70B C51 3.1093 no . 2_556
H70B C52 3.1788 no . 2_556
H70B C60 3.4335 no . 2_556
H70B H51 3.4846 no . 2_556
H70B H68A 3.2404 no . 2_556
H70B H68B 3.2747 no . 2_556
H71A C57 3.5009 no . 1_565
H71A C63 3.3111 no . 1_565
H71A C64 3.5013 no . 1_565
H71A H56 3.4131 no . 1_565
H71A H57 3.0935 no . 1_565
H71A H63A 2.4650 no . 1_565
H71A H64A 3.3933 no . 1_565
H71A H64B 3.2144 no . 1_565
H71A H68A 3.3217 no . 2_556
H71B H45A 3.0436 no . 2_656
H71B H46A 3.3169 no . 2_656
H71B H56 3.0793 no . 1_565
H72A C64 3.3104 no . 1_565
H72A H39A 3.0000 no . .
H72A H41B 2.9075 no . .
H72A H64A 3.1887 no . 1_565
H72A H64B 2.5876 no . 1_565
H72B C6 3.0756 no . 3_657
H72B C7 3.3174 no . 3_657
H72B H6 3.0045 no . 3_657
H72B H7 3.4031 no . 3_657
H72B H64B 3.0958 no . 1_565

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

#==============================================================================
# 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        1,4-bis(piperidyl)anthracene
####################################################################### 
# 
# 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_15BPA
_database_code_depnum_ccdc_archive 'CCDC 1055228'
_audit_update_record             
;
2015-03-20 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C24 H28 N2'
_chemical_formula_moiety         'C24 H28 N2'
_chemical_formula_weight         344.50
_chemical_melting_point          '248.5-249.4 degC'

#==============================================================================
# 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                   9.7682(10)
_cell_length_b                   10.0584(15)
_cell_length_c                   10.3707(11)
_cell_angle_alpha                85.751(9)
_cell_angle_beta                 66.290(7)
_cell_angle_gamma                83.253(9)
_cell_volume                     926.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3012
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372.00
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            15046
_diffrn_reflns_av_R_equivalents  0.2128
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_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             4235
_reflns_number_gt                3646
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2455
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4235
_refine_ls_number_parameters     235
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1552P)²+0.1856P] 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         0.520
_refine_diff_density_min         -0.800
_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 0.30699(18) 0.41045(15) 0.88723(15) 0.0183(4) Uani 1.0 2 d . . .
N2 N 0.21030(17) 0.88541(15) 0.62882(15) 0.0178(4) Uani 1.0 2 d . . .
C1 C 0.3051(2) 0.37581(18) 0.75728(19) 0.0180(4) Uani 1.0 2 d . . .
C2 C 0.2168(3) 0.28395(19) 0.74763(19) 0.0216(5) Uani 1.0 2 d . . .
C3 C 0.2129(3) 0.25671(19) 0.6173(2) 0.0226(5) Uani 1.0 2 d . . .
C4 C 0.2955(2) 0.32331(19) 0.49620(19) 0.0195(4) Uani 1.0 2 d . . .
C5 C 0.2422(2) 0.90364(18) 0.74787(18) 0.0172(4) Uani 1.0 2 d . . .
C6 C 0.3833(2) 0.88284(19) 0.74753(19) 0.0203(4) Uani 1.0 2 d . . .
C7 C 0.4096(2) 0.90203(19) 0.8694(2) 0.0198(5) Uani 1.0 2 d . . .
C8 C 0.2944(2) 0.94133(18) 0.99164(19) 0.0185(4) Uani 1.0 2 d . . .
C9 C 0.5093(2) 0.52410(18) 0.62676(18) 0.0169(4) Uani 1.0 2 d . . .
C10 C -0.0266(2) 0.98472(18) 0.87982(18) 0.0171(4) Uani 1.0 2 d . . .
C11 C 0.40428(19) 0.44000(17) 0.62887(18) 0.0167(4) Uani 1.0 2 d . . .
C12 C 0.39618(19) 0.41462(18) 0.49754(18) 0.0169(4) Uani 1.0 2 d . . .
C13 C 0.1180(2) 0.95161(17) 0.87441(18) 0.0162(4) Uani 1.0 2 d . . .
C14 C 0.1456(2) 0.96849(17) 0.99759(18) 0.0166(4) Uani 1.0 2 d . . .
C15 C 0.2483(3) 0.31051(18) 1.00219(19) 0.0206(5) Uani 1.0 2 d . . .
C16 C 0.2674(3) 0.34682(19) 1.13256(19) 0.0225(5) Uani 1.0 2 d . . .
C17 C 0.1864(3) 0.4837(2) 1.18351(19) 0.0233(5) Uani 1.0 2 d . . .
C18 C 0.2441(3) 0.58695(19) 1.0625(2) 0.0247(5) Uani 1.0 2 d . . .
C19 C 0.2300(2) 0.54469(18) 0.93158(19) 0.0197(5) Uani 1.0 2 d . . .
C20 C 0.3379(2) 0.8948(2) 0.49204(19) 0.0225(5) Uani 1.0 2 d . . .
C21 C 0.2845(3) 0.9012(2) 0.37275(19) 0.0249(5) Uani 1.0 2 d . . .
C22 C 0.2010(3) 0.7799(2) 0.3797(2) 0.0242(5) Uani 1.0 2 d . . .
C23 C 0.0764(3) 0.7636(2) 0.5259(2) 0.0248(5) Uani 1.0 2 d . . .
C24 C 0.1378(3) 0.76180(19) 0.63888(19) 0.0209(5) Uani 1.0 2 d . . .
H2 H 0.1567 0.2374 0.8306 0.0259 Uiso 1.0 2 calc R . .
H3 H 0.1519 0.1912 0.6141 0.0271 Uiso 1.0 2 calc R . .
H4 H 0.2859 0.3088 0.4108 0.0234 Uiso 1.0 2 calc R . .
H6 H 0.4655 0.8549 0.6636 0.0243 Uiso 1.0 2 calc R . .
H7 H 0.5089 0.8873 0.8657 0.0237 Uiso 1.0 2 calc R . .
H8 H 0.3133 0.9507 1.0733 0.0222 Uiso 1.0 2 calc R . .
H9 H 0.5168 0.5402 0.7127 0.0203 Uiso 1.0 2 calc R . .
H10 H -0.0451 0.9753 0.7979 0.0205 Uiso 1.0 2 calc R . .
H15A H 0.3021 0.2214 0.9711 0.0247 Uiso 1.0 2 calc R . .
H15B H 0.1404 0.3053 1.0249 0.0247 Uiso 1.0 2 calc R . .
H16A H 0.3757 0.3475 1.1111 0.0270 Uiso 1.0 2 calc R . .
H16B H 0.2269 0.2783 1.2082 0.0270 Uiso 1.0 2 calc R . .
H17A H 0.2057 0.5084 1.2649 0.0280 Uiso 1.0 2 calc R . .
H17B H 0.0768 0.4813 1.2139 0.0280 Uiso 1.0 2 calc R . .
H18A H 0.1858 0.6748 1.0917 0.0297 Uiso 1.0 2 calc R . .
H18B H 0.3507 0.5971 1.0411 0.0297 Uiso 1.0 2 calc R . .
H19A H 0.1223 0.5446 0.9503 0.0236 Uiso 1.0 2 calc R . .
H19B H 0.2733 0.6107 0.8540 0.0236 Uiso 1.0 2 calc R . .
H20A H 0.4118 0.8158 0.4815 0.0269 Uiso 1.0 2 calc R . .
H20B H 0.3880 0.9760 0.4878 0.0269 Uiso 1.0 2 calc R . .
H21A H 0.3720 0.9041 0.2813 0.0298 Uiso 1.0 2 calc R . .
H21B H 0.2170 0.9842 0.3789 0.0298 Uiso 1.0 2 calc R . .
H22A H 0.2725 0.6982 0.3580 0.0290 Uiso 1.0 2 calc R . .
H22B H 0.1570 0.7914 0.3082 0.0290 Uiso 1.0 2 calc R . .
H23A H -0.0034 0.8385 0.5415 0.0298 Uiso 1.0 2 calc R . .
H23B H 0.0314 0.6789 0.5320 0.0298 Uiso 1.0 2 calc R . .
H24A H 0.0551 0.7543 0.7329 0.0251 Uiso 1.0 2 calc R . .
H24B H 0.2120 0.6829 0.6278 0.0251 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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 C1 1.424(3) yes . .
N1 C15 1.473(3) yes . .
N1 C19 1.475(3) yes . .
N2 C5 1.418(3) yes . .
N2 C20 1.470(2) yes . .
N2 C24 1.478(3) yes . .
C1 C2 1.371(3) yes . .
C1 C11 1.453(3) yes . .
C2 C3 1.415(4) yes . .
C3 C4 1.366(3) yes . .
C4 C12 1.427(3) yes . .
C5 C6 1.368(3) yes . .
C5 C13 1.450(3) yes . .
C6 C7 1.418(4) yes . .
C7 C8 1.361(3) yes . .
C8 C14 1.424(3) yes . .
C9 C11 1.397(3) yes . .
C9 C12 1.397(3) yes . 2_666
C10 C13 1.392(3) yes . .
C10 C14 1.400(3) yes . 2_577
C11 C12 1.439(3) yes . .
C13 C14 1.433(3) yes . .
C15 C16 1.513(4) yes . .
C16 C17 1.522(3) yes . .
C17 C18 1.532(3) yes . .
C18 C19 1.515(4) yes . .
C20 C21 1.518(4) yes . .
C21 C22 1.527(4) yes . .
C22 C23 1.528(3) yes . .
C23 C24 1.514(4) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20A 0.990 no . .
C20 H20B 0.990 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 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
C1 N1 C15 113.87(16) yes . . .
C1 N1 C19 112.12(16) yes . . .
C15 N1 C19 110.52(13) yes . . .
C5 N2 C20 115.14(17) yes . . .
C5 N2 C24 113.35(15) yes . . .
C20 N2 C24 110.19(15) yes . . .
N1 C1 C2 123.33(16) yes . . .
N1 C1 C11 117.84(18) yes . . .
C2 C1 C11 118.82(19) yes . . .
C1 C2 C3 121.68(17) yes . . .
C2 C3 C4 120.9(2) yes . . .
C3 C4 C12 120.2(2) yes . . .
N2 C5 C6 123.58(15) yes . . .
N2 C5 C13 117.40(18) yes . . .
C6 C5 C13 119.0(2) yes . . .
C5 C6 C7 121.55(15) yes . . .
C6 C7 C8 120.9(2) yes . . .
C7 C8 C14 120.3(2) yes . . .
C11 C9 C12 122.22(19) yes . . 2_666
C13 C10 C14 122.0(2) yes . . 2_577
C1 C11 C9 122.83(19) yes . . .
C1 C11 C12 118.88(18) yes . . .
C9 C11 C12 118.28(15) yes . . .
C4 C12 C9 121.27(19) yes . . 2_666
C4 C12 C11 119.20(15) yes . . .
C9 C12 C11 119.50(19) yes 2_666 . .
C5 C13 C10 122.4(2) yes . . .
C5 C13 C14 118.87(18) yes . . .
C10 C13 C14 118.69(15) yes . . .
C8 C14 C10 121.3(2) yes . . 2_577
C8 C14 C13 119.36(15) yes . . .
C10 C14 C13 119.35(19) yes 2_577 . .
N1 C15 C16 111.05(17) yes . . .
C15 C16 C17 111.05(18) yes . . .
C16 C17 C18 108.70(14) yes . . .
C17 C18 C19 111.13(18) yes . . .
N1 C19 C18 112.19(18) yes . . .
N2 C20 C21 110.38(17) yes . . .
C20 C21 C22 110.93(17) yes . . .
C21 C22 C23 110.63(18) yes . . .
C22 C23 C24 110.66(18) yes . . .
N2 C24 C23 110.47(16) yes . . .
C1 C2 H2 119.160 no . . .
C3 C2 H2 119.159 no . . .
C2 C3 H3 119.529 no . . .
C4 C3 H3 119.537 no . . .
C3 C4 H4 119.919 no . . .
C12 C4 H4 119.927 no . . .
C5 C6 H6 119.222 no . . .
C7 C6 H6 119.231 no . . .
C6 C7 H7 119.564 no . . .
C8 C7 H7 119.560 no . . .
C7 C8 H8 119.871 no . . .
C14 C8 H8 119.867 no . . .
C11 C9 H9 118.886 no . . .
C12 C9 H9 118.897 no 2_666 . .
C13 C10 H10 119.027 no . . .
C14 C10 H10 119.023 no 2_577 . .
N1 C15 H15A 109.431 no . . .
N1 C15 H15B 109.425 no . . .
C16 C15 H15A 109.430 no . . .
C16 C15 H15B 109.422 no . . .
H15A C15 H15B 108.028 no . . .
C15 C16 H16A 109.425 no . . .
C15 C16 H16B 109.428 no . . .
C17 C16 H16A 109.428 no . . .
C17 C16 H16B 109.426 no . . .
H16A C16 H16B 108.023 no . . .
C16 C17 H17A 109.953 no . . .
C16 C17 H17B 109.948 no . . .
C18 C17 H17A 109.948 no . . .
C18 C17 H17B 109.944 no . . .
H17A C17 H17B 108.337 no . . .
C17 C18 H18A 109.407 no . . .
C17 C18 H18B 109.408 no . . .
C19 C18 H18A 109.414 no . . .
C19 C18 H18B 109.417 no . . .
H18A C18 H18B 108.011 no . . .
N1 C19 H19A 109.168 no . . .
N1 C19 H19B 109.165 no . . .
C18 C19 H19A 109.164 no . . .
C18 C19 H19B 109.171 no . . .
H19A C19 H19B 107.885 no . . .
N2 C20 H20A 109.575 no . . .
N2 C20 H20B 109.581 no . . .
C21 C20 H20A 109.577 no . . .
C21 C20 H20B 109.576 no . . .
H20A C20 H20B 108.117 no . . .
C20 C21 H21A 109.454 no . . .
C20 C21 H21B 109.449 no . . .
C22 C21 H21A 109.455 no . . .
C22 C21 H21B 109.458 no . . .
H21A C21 H21B 108.038 no . . .
C21 C22 H22A 109.521 no . . .
C21 C22 H22B 109.517 no . . .
C23 C22 H22A 109.525 no . . .
C23 C22 H22B 109.520 no . . .
H22A C22 H22B 108.085 no . . .
C22 C23 H23A 109.516 no . . .
C22 C23 H23B 109.515 no . . .
C24 C23 H23A 109.506 no . . .
C24 C23 H23B 109.514 no . . .
H23A C23 H23B 108.083 no . . .
N2 C24 H24A 109.557 no . . .
N2 C24 H24B 109.553 no . . .
C23 C24 H24A 109.555 no . . .
C23 C24 H24B 109.560 no . . .
H24A C24 H24B 108.106 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
C1 N1 C15 C16 174.47(13) no . . . .
C15 N1 C1 C2 19.6(3) no . . . .
C15 N1 C1 C11 -159.28(14) no . . . .
C1 N1 C19 C18 -174.75(13) no . . . .
C19 N1 C1 C2 -106.78(18) no . . . .
C19 N1 C1 C11 74.31(19) no . . . .
C15 N1 C19 C18 57.0(2) no . . . .
C19 N1 C15 C16 -58.3(2) no . . . .
C5 N2 C20 C21 -168.87(14) no . . . .
C20 N2 C5 C6 -23.2(3) no . . . .
C20 N2 C5 C13 154.49(14) no . . . .
C5 N2 C24 C23 167.55(12) no . . . .
C24 N2 C5 C6 104.94(18) no . . . .
C24 N2 C5 C13 -77.36(18) no . . . .
C20 N2 C24 C23 -61.78(19) no . . . .
C24 N2 C20 C21 61.4(2) no . . . .
N1 C1 C2 C3 177.02(15) no . . . .
N1 C1 C11 C9 5.8(3) no . . . .
N1 C1 C11 C12 -175.25(14) no . . . .
C2 C1 C11 C9 -173.18(15) no . . . .
C2 C1 C11 C12 5.8(3) no . . . .
C11 C1 C2 C3 -4.1(3) no . . . .
C1 C2 C3 C4 -1.2(3) no . . . .
C2 C3 C4 C12 4.7(3) no . . . .
C3 C4 C12 C9 174.85(15) no . . . 2_666
C3 C4 C12 C11 -2.8(3) no . . . .
N2 C5 C6 C7 -179.82(15) no . . . .
N2 C5 C13 C10 -2.7(3) no . . . .
N2 C5 C13 C14 178.71(14) no . . . .
C6 C5 C13 C10 175.08(15) no . . . .
C6 C5 C13 C14 -3.5(3) no . . . .
C13 C5 C6 C7 2.5(3) no . . . .
C5 C6 C7 C8 0.4(3) no . . . .
C6 C7 C8 C14 -2.2(3) no . . . .
C7 C8 C14 C10 -176.86(15) no . . . 2_577
C7 C8 C14 C13 1.2(3) no . . . .
C11 C9 C12 C4 176.51(15) no . . 2_666 2_666
C11 C9 C12 C11 -1.1(3) no . . 2_666 2_666
C12 C9 C11 C1 -179.88(15) no 2_666 . . .
C12 C9 C11 C12 1.1(3) no 2_666 . . .
C13 C10 C14 C8 -176.85(15) no . . 2_577 2_577
C13 C10 C14 C13 1.2(3) no . . 2_577 2_577
C14 C10 C13 C5 -179.72(15) no 2_577 . . .
C14 C10 C13 C14 -1.2(3) no 2_577 . . .
C1 C11 C12 C4 -2.4(3) no . . . .
C1 C11 C12 C9 179.88(14) no . . . 2_666
C9 C11 C12 C4 176.60(14) no . . . .
C9 C11 C12 C9 -1.1(3) no . . . 2_666
C5 C13 C14 C8 1.7(3) no . . . .
C5 C13 C14 C10 179.74(14) no . . . 2_577
C10 C13 C14 C8 -176.93(14) no . . . .
C10 C13 C14 C10 1.1(3) no . . . 2_577
N1 C15 C16 C17 58.93(18) no . . . .
C15 C16 C17 C18 -55.9(2) no . . . .
C16 C17 C18 C19 54.1(3) no . . . .
C17 C18 C19 N1 -55.7(2) no . . . .
N2 C20 C21 C22 -56.99(19) no . . . .
C20 C21 C22 C23 52.5(2) no . . . .
C21 C22 C23 C24 -52.7(3) no . . . .
C22 C23 C24 N2 57.27(19) 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 C9 2.879(2) no . .
N1 C17 2.931(3) no . .
N2 C10 2.851(2) no . .
N2 C22 2.903(3) no . .
C1 C4 2.837(3) no . .
C2 C12 2.812(3) no . .
C2 C15 2.813(4) no . .
C2 C19 3.399(3) no . .
C3 C11 2.816(3) no . .
C5 C8 2.832(4) no . .
C6 C14 2.807(3) no . .
C6 C20 2.849(4) no . .
C6 C24 3.400(4) no . .
C7 C13 2.814(3) no . .
C9 C9 2.789(3) no . 2_666
C9 C19 3.242(3) no . .
C10 C10 2.788(3) no . 2_577
C10 C24 3.257(3) no . .
C11 C11 2.851(3) no . 2_666
C11 C19 3.104(3) no . .
C12 C12 2.825(3) no . 2_666
C13 C13 2.840(3) no . 2_577
C13 C24 3.142(3) no . .
C14 C14 2.822(3) no . 2_577
C15 C18 2.887(3) no . .
C16 C19 2.875(3) no . .
C20 C23 2.897(4) no . .
C21 C24 2.891(3) no . .
C2 C13 3.595(3) no . 1_545
C13 C2 3.595(3) no . 1_565
N1 H2 2.6415 no . .
N1 H9 2.5441 no . .
N1 H16A 2.6791 no . .
N1 H16B 3.3090 no . .
N1 H17B 3.3009 no . .
N1 H18A 3.3239 no . .
N1 H18B 2.7267 no . .
N2 H6 2.6399 no . .
N2 H10 2.5106 no . .
N2 H21A 3.3029 no . .
N2 H21B 2.6844 no . .
N2 H22A 3.3080 no . .
N2 H23A 2.6863 no . .
N2 H23B 3.3093 no . .
C1 H3 3.2783 no . .
C1 H9 2.6723 no . .
C1 H15A 2.6039 no . .
C1 H15B 2.6799 no . .
C1 H19A 2.6451 no . .
C1 H19B 2.5709 no . .
C2 H4 3.2758 no . .
C2 H15A 2.7710 no . .
C2 H15B 2.6834 no . .
C2 H19A 3.2913 no . .
C4 H2 3.2648 no . .
C4 H9 2.6267 no . 2_666
C5 H7 3.2772 no . .
C5 H10 2.6593 no . .
C5 H20A 2.7372 no . .
C5 H20B 2.5880 no . .
C5 H24A 2.5549 no . .
C5 H24B 2.7251 no . .
C6 H8 3.2747 no . .
C6 H20A 2.7845 no . .
C6 H20B 2.7700 no . .
C6 H24B 3.3491 no . .
C8 H6 3.2626 no . .
C8 H10 2.6294 no . 2_577
C9 H4 2.6539 no . 2_666
C9 H19B 2.6625 no . .
C10 H8 2.6508 no . 2_577
C10 H24A 2.7273 no . .
C11 H2 3.2918 no . .
C11 H4 3.3308 no . .
C11 H9 3.3044 no . 2_666
C11 H19A 3.5016 no . .
C11 H19B 2.7765 no . .
C12 H3 3.2780 no . .
C12 H9 3.2930 no . .
C13 H6 3.2897 no . .
C13 H8 3.3249 no . .
C13 H10 3.3011 no . 2_577
C13 H24A 2.8126 no . .
C14 H7 3.2735 no . .
C14 H10 3.2883 no . .
C15 H2 2.4778 no . .
C15 H17A 3.3550 no . .
C15 H17B 2.7391 no . .
C15 H18B 3.2636 no . .
C15 H19A 2.6486 no . .
C15 H19B 3.2741 no . .
C16 H18A 3.3387 no . .
C16 H18B 2.7218 no . .
C16 H19A 3.2371 no . .
C17 H15A 3.3535 no . .
C17 H15B 2.7108 no . .
C17 H19A 2.7438 no . .
C17 H19B 3.3625 no . .
C18 H9 3.5587 no . .
C18 H15B 3.2191 no . .
C18 H16A 2.7054 no . .
C18 H16B 3.3418 no . .
C19 H2 3.5731 no . .
C19 H9 2.8061 no . .
C19 H15A 3.2767 no . .
C19 H15B 2.6403 no . .
C19 H16A 3.2167 no . .
C19 H17A 3.3639 no . .
C19 H17B 2.7644 no . .
C20 H6 2.5388 no . .
C20 H22A 2.7688 no . .
C20 H22B 3.3577 no . .
C20 H23A 3.2745 no . .
C20 H24A 3.2731 no . .
C20 H24B 2.6108 no . .
C21 H23A 2.7684 no . .
C21 H23B 3.3627 no . .
C21 H24B 3.2124 no . .
C22 H20A 2.7329 no . .
C22 H20B 3.3622 no . .
C22 H24A 3.3564 no . .
C22 H24B 2.7222 no . .
C23 H10 3.3918 no . .
C23 H20A 3.2219 no . .
C23 H21A 3.3623 no . .
C23 H21B 2.7693 no . .
C24 H6 3.5483 no . .
C24 H10 2.7889 no . .
C24 H20A 2.6114 no . .
C24 H20B 3.2751 no . .
C24 H21B 3.2724 no . .
C24 H22A 2.7603 no . .
C24 H22B 3.3511 no . .
H2 H3 2.3460 no . .
H2 H15A 2.3975 no . .
H2 H15B 2.1156 no . .
H2 H19A 3.3459 no . .
H3 H4 2.3089 no . .
H4 H9 2.4655 no . 2_666
H6 H7 2.3502 no . .
H6 H20A 2.2251 no . .
H6 H20B 2.4390 no . .
H6 H24B 3.3327 no . .
H7 H8 2.3030 no . .
H8 H10 2.4651 no . 2_577
H9 H18B 3.1911 no . .
H9 H19B 2.2935 no . .
H10 H23A 2.9448 no . .
H10 H24A 2.3520 no . .
H15A H16A 2.3579 no . .
H15A H16B 2.3596 no . .
H15A H19A 3.5448 no . .
H15B H16A 2.8636 no . .
H15B H16B 2.3578 no . .
H15B H17B 2.5767 no . .
H15B H19A 2.4825 no . .
H15B H19B 3.5418 no . .
H16A H17A 2.3539 no . .
H16A H17B 2.8736 no . .
H16A H18B 2.5727 no . .
H16B H17A 2.3945 no . .
H16B H17B 2.3591 no . .
H17A H18A 2.4138 no . .
H17A H18B 2.3536 no . .
H17B H18A 2.3590 no . .
H17B H18B 2.8803 no . .
H17B H19A 2.6286 no . .
H18A H19A 2.3366 no . .
H18A H19B 2.3745 no . .
H18B H19A 2.8611 no . .
H18B H19B 2.3391 no . .
H20A H21A 2.3553 no . .
H20A H21B 2.8686 no . .
H20A H22A 2.6262 no . .
H20A H24A 3.5052 no . .
H20A H24B 2.4145 no . .
H20B H21A 2.3787 no . .
H20B H21B 2.3539 no . .
H20B H24B 3.5079 no . .
H21A H22A 2.3390 no . .
H21A H22B 2.4113 no . .
H21B H22A 2.8721 no . .
H21B H22B 2.3384 no . .
H21B H23A 2.6616 no . .
H22A H23A 2.8730 no . .
H22A H23B 2.3405 no . .
H22A H24B 2.6129 no . .
H22B H23A 2.3405 no . .
H22B H23B 2.4118 no . .
H23A H24A 2.3525 no . .
H23A H24B 2.8658 no . .
H23B H24A 2.3741 no . .
H23B H24B 2.3531 no . .
N2 H3 3.0652 no . 1_565
C1 H20A 3.3823 no . 2_666
C1 H24B 3.4463 no . .
C2 H17B 3.4041 no . 2_567
C2 H18A 3.5868 no . 2_567
C2 H20A 3.5183 no . 2_666
C3 H6 3.4517 no . 2_666
C3 H20A 3.3885 no . 2_666
C3 H20B 3.2068 no . 1_545
C3 H22B 3.4630 no . 2_566
C3 H23A 3.3496 no . 2_566
C3 H23B 3.3115 no . 2_566
C4 H6 2.7848 no . 2_666
C4 H16B 3.3848 no . 1_554
C4 H17A 3.2608 no . 1_554
C4 H20A 3.1188 no . 2_666
C4 H20B 3.5027 no . 1_545
C4 H23B 3.3236 no . 2_566
C5 H2 3.4488 no . 1_565
C5 H3 3.2952 no . 1_565
C5 H19B 3.0930 no . .
C6 H4 3.4050 no . 2_666
C6 H9 3.5301 no . .
C6 H19B 3.0261 no . .
C6 H20B 2.9681 no . 2_676
C6 H21A 3.3066 no . 2_676
C7 H8 3.4987 no . 2_677
C7 H15A 3.3693 no . 1_565
C7 H16A 3.1257 no . 2_667
C7 H16B 3.5990 no . 2_667
C7 H18A 3.4141 no . .
C7 H18B 3.4186 no . .
C7 H19B 3.3976 no . .
C7 H21A 2.9402 no . 2_676
C8 H7 3.5065 no . 2_677
C8 H15A 2.8168 no . 1_565
C8 H18A 2.9593 no . .
C8 H18B 3.4738 no . .
C8 H21A 3.3672 no . 1_556
C8 H22B 3.3245 no . 1_556
C9 H6 3.3350 no . .
C9 H17A 3.3709 no . 2_667
C9 H20A 3.4096 no . .
C9 H20A 3.5774 no . 2_666
C9 H22A 2.9434 no . 2_666
C9 H24B 3.1420 no . .
C9 H24B 3.5236 no . 2_666
C10 H2 3.1727 no . 1_565
C10 H2 3.4973 no . 2_567
C10 H3 3.3296 no . 1_565
C10 H15A 3.3797 no . 2_567
C10 H15B 3.1891 no . 2_567
C10 H18A 3.5723 no . 2_577
C10 H22B 3.3418 no . 2_576
C11 H20A 2.9756 no . 2_666
C11 H22A 3.3472 no . 2_666
C11 H24B 2.9033 no . .
C12 H6 3.1564 no . 2_666
C12 H20A 2.8577 no . 2_666
C12 H22A 3.4165 no . .
C12 H24B 3.1283 no . .
C12 H24B 3.5502 no . 2_666
C13 H2 2.9216 no . 1_565
C13 H3 3.4220 no . 1_565
C13 H19B 3.5687 no . .
C14 H2 3.0906 no . 1_565
C14 H2 3.5834 no . 2_567
C14 H15A 3.0590 no . 1_565
C14 H15B 3.4128 no . 1_565
C14 H18A 3.0725 no . .
C14 H22B 3.5991 no . 1_556
C15 H7 3.5440 no . 2_667
C15 H19A 3.5917 no . 2_567
C15 H24A 3.2238 no . 2_567
C16 H4 2.9575 no . 1_556
C16 H7 3.0220 no . 2_667
C16 H9 3.4442 no . 2_667
C16 H18B 3.5232 no . 2_667
C16 H23B 3.5452 no . 2_567
C16 H24A 3.1485 no . 2_567
C17 H4 3.2282 no . 1_556
C17 H9 3.4535 no . 2_667
C17 H22A 3.2969 no . 1_556
C17 H22B 3.3796 no . 1_556
C17 H23B 3.3108 no . 2_567
C17 H24A 3.3795 no . 2_567
C18 H16A 3.5341 no . 2_667
C18 H22A 3.4621 no . 1_556
C18 H22B 3.1726 no . 1_556
C19 H19A 3.3646 no . 2_567
C19 H24A 3.5986 no . .
C19 H24B 3.4096 no . .
C20 H3 3.3505 no . 1_565
C20 H6 3.2671 no . 2_676
C20 H20B 3.1955 no . 2_676
C21 H6 3.5568 no . 2_676
C21 H7 3.3058 no . 2_676
C21 H8 3.0117 no . 1_554
C21 H10 3.5305 no . 2_576
C21 H23A 3.4464 no . 2_576
C22 H3 3.3998 no . 2_566
C22 H8 3.3287 no . 1_554
C22 H10 3.5324 no . 2_576
C22 H17A 3.0473 no . 1_554
C22 H18A 3.3043 no . 1_554
C23 H3 3.0909 no . 2_566
C23 H4 3.4860 no . 2_566
C23 H16B 3.1800 no . 2_567
C23 H17B 3.4959 no . 2_567
C23 H21B 3.4660 no . 2_576
C24 H15B 3.5298 no . 2_567
C24 H16B 3.3275 no . 2_567
C24 H17B 3.2839 no . 2_567
C24 H19B 3.2308 no . .
H2 C5 3.4488 no . 1_545
H2 C10 3.1727 no . 1_545
H2 C10 3.4973 no . 2_567
H2 C13 2.9216 no . 1_545
H2 C14 3.0906 no . 1_545
H2 C14 3.5834 no . 2_567
H2 H10 3.5831 no . 1_545
H2 H17B 3.5435 no . 2_567
H2 H18A 3.1409 no . 2_567
H2 H19A 3.4281 no . 2_567
H3 N2 3.0652 no . 1_545
H3 C5 3.2952 no . 1_545
H3 C10 3.3296 no . 1_545
H3 C13 3.4220 no . 1_545
H3 C20 3.3505 no . 1_545
H3 C22 3.3998 no . 2_566
H3 C23 3.0909 no . 2_566
H3 H10 3.0773 no . 1_545
H3 H20B 2.9220 no . 1_545
H3 H21B 3.1429 no . 1_545
H3 H22B 2.7790 no . 2_566
H3 H23A 2.6170 no . 2_566
H3 H23B 2.9225 no . 2_566
H4 C6 3.4050 no . 2_666
H4 C16 2.9575 no . 1_554
H4 C17 3.2282 no . 1_554
H4 C23 3.4860 no . 2_566
H4 H6 2.6352 no . 2_666
H4 H7 3.3790 no . 2_666
H4 H16A 2.8796 no . 1_554
H4 H16B 2.4404 no . 1_554
H4 H17A 2.6583 no . 1_554
H4 H20B 3.5068 no . 1_545
H4 H21B 3.4750 no . 1_545
H4 H23A 3.1319 no . 2_566
H4 H23B 2.9006 no . 2_566
H6 C3 3.4517 no . 2_666
H6 C4 2.7848 no . 2_666
H6 C9 3.3350 no . .
H6 C12 3.1564 no . 2_666
H6 C20 3.2671 no . 2_676
H6 C21 3.5568 no . 2_676
H6 H4 2.6352 no . 2_666
H6 H9 3.1821 no . .
H6 H19B 3.2926 no . .
H6 H20B 2.4032 no . 2_676
H6 H21A 3.2498 no . 2_676
H6 H21B 3.5213 no . 2_676
H7 C8 3.5065 no . 2_677
H7 C15 3.5440 no . 2_667
H7 C16 3.0220 no . 2_667
H7 C21 3.3058 no . 2_676
H7 H4 3.3790 no . 2_666
H7 H8 2.7881 no . 2_677
H7 H15A 3.0376 no . 2_667
H7 H16A 2.5325 no . 2_667
H7 H16B 2.7584 no . 2_667
H7 H18B 3.4964 no . .
H7 H20B 3.5989 no . 2_676
H7 H21A 2.5994 no . 2_676
H7 H21B 3.1837 no . 2_676
H8 C7 3.4987 no . 2_677
H8 C21 3.0117 no . 1_556
H8 C22 3.3287 no . 1_556
H8 H7 2.7881 no . 2_677
H8 H8 3.5731 no . 2_677
H8 H15A 2.8538 no . 1_565
H8 H16B 3.5511 no . 1_565
H8 H18A 3.1348 no . .
H8 H18B 3.5586 no . .
H8 H21A 2.4459 no . 1_556
H8 H21B 2.9543 no . 1_556
H8 H22B 2.7995 no . 1_556
H9 C6 3.5301 no . .
H9 C16 3.4442 no . 2_667
H9 C17 3.4535 no . 2_667
H9 H6 3.1821 no . .
H9 H16A 2.8008 no . 2_667
H9 H17A 2.7961 no . 2_667
H9 H18B 3.4374 no . 2_667
H9 H22A 2.8999 no . 2_666
H9 H24B 3.5518 no . .
H10 C21 3.5305 no . 2_576
H10 C22 3.5324 no . 2_576
H10 H2 3.5831 no . 1_565
H10 H3 3.0773 no . 1_565
H10 H15A 3.4035 no . 2_567
H10 H15B 3.2679 no . 2_567
H10 H16B 3.2933 no . 2_567
H10 H21B 2.9249 no . 2_576
H10 H22B 2.8096 no . 2_576
H15A C7 3.3693 no . 1_545
H15A C8 2.8168 no . 1_545
H15A C10 3.3797 no . 2_567
H15A C14 3.0590 no . 1_545
H15A H7 3.0376 no . 2_667
H15A H8 2.8538 no . 1_545
H15A H10 3.4035 no . 2_567
H15A H21A 3.3797 no . 2_666
H15A H24A 3.5989 no . 2_567
H15B C10 3.1891 no . 2_567
H15B C14 3.4128 no . 1_545
H15B C24 3.5298 no . 2_567
H15B H10 3.2679 no . 2_567
H15B H19A 2.7471 no . 2_567
H15B H24A 2.5495 no . 2_567
H16A C7 3.1257 no . 2_667
H16A C18 3.5341 no . 2_667
H16A H4 2.8796 no . 1_556
H16A H7 2.5325 no . 2_667
H16A H9 2.8008 no . 2_667
H16A H18B 2.6017 no . 2_667
H16B C4 3.3848 no . 1_556
H16B C7 3.5990 no . 2_667
H16B C23 3.1800 no . 2_567
H16B C24 3.3275 no . 2_567
H16B H4 2.4404 no . 1_556
H16B H7 2.7584 no . 2_667
H16B H8 3.5511 no . 1_545
H16B H10 3.2933 no . 2_567
H16B H21B 3.3242 no . 1_546
H16B H23A 2.9124 no . 2_567
H16B H23B 2.8744 no . 2_567
H16B H24A 2.6263 no . 2_567
H17A C4 3.2608 no . 1_556
H17A C9 3.3709 no . 2_667
H17A C22 3.0473 no . 1_556
H17A H4 2.6583 no . 1_556
H17A H9 2.7961 no . 2_667
H17A H22A 2.4652 no . 1_556
H17A H22B 2.8691 no . 1_556
H17A H23B 3.1204 no . 1_556
H17A H23B 3.1405 no . 2_567
H17B C2 3.4041 no . 2_567
H17B C23 3.4959 no . 2_567
H17B C24 3.2839 no . 2_567
H17B H2 3.5435 no . 2_567
H17B H19A 3.0980 no . 2_567
H17B H22B 3.5971 no . 1_556
H17B H23B 2.8622 no . 2_567
H17B H24A 2.7447 no . 2_567
H17B H24B 3.2173 no . 2_567
H18A C2 3.5868 no . 2_567
H18A C7 3.4141 no . .
H18A C8 2.9593 no . .
H18A C10 3.5723 no . 2_577
H18A C14 3.0725 no . .
H18A C22 3.3043 no . 1_556
H18A H2 3.1409 no . 2_567
H18A H8 3.1348 no . .
H18A H22A 3.2287 no . 1_556
H18A H22B 2.5095 no . 1_556
H18B C7 3.4186 no . .
H18B C8 3.4738 no . .
H18B C16 3.5232 no . 2_667
H18B H7 3.4964 no . .
H18B H8 3.5586 no . .
H18B H9 3.4374 no . 2_667
H18B H16A 2.6017 no . 2_667
H18B H18B 3.1556 no . 2_667
H18B H22A 3.2735 no . 1_556
H18B H22B 3.2851 no . 1_556
H19A C15 3.5917 no . 2_567
H19A C19 3.3646 no . 2_567
H19A H2 3.4281 no . 2_567
H19A H15B 2.7471 no . 2_567
H19A H17B 3.0980 no . 2_567
H19A H19A 2.4419 no . 2_567
H19A H24A 3.1812 no . .
H19A H24B 3.3355 no . .
H19B C5 3.0930 no . .
H19B C6 3.0261 no . .
H19B C7 3.3976 no . .
H19B C13 3.5687 no . .
H19B C24 3.2308 no . .
H19B H6 3.2926 no . .
H19B H24A 3.0611 no . .
H19B H24B 2.6764 no . .
H20A C1 3.3823 no . 2_666
H20A C2 3.5183 no . 2_666
H20A C3 3.3885 no . 2_666
H20A C4 3.1188 no . 2_666
H20A C9 3.4096 no . .
H20A C9 3.5774 no . 2_666
H20A C11 2.9756 no . 2_666
H20A C12 2.8577 no . 2_666
H20A H20B 3.1416 no . 2_676
H20B C3 3.2068 no . 1_565
H20B C4 3.5027 no . 1_565
H20B C6 2.9681 no . 2_676
H20B C20 3.1955 no . 2_676
H20B H3 2.9220 no . 1_565
H20B H4 3.5068 no . 1_565
H20B H6 2.4032 no . 2_676
H20B H7 3.5989 no . 2_676
H20B H20A 3.1416 no . 2_676
H20B H20B 2.4076 no . 2_676
H21A C6 3.3066 no . 2_676
H21A C7 2.9402 no . 2_676
H21A C8 3.3672 no . 1_554
H21A H6 3.2498 no . 2_676
H21A H7 2.5994 no . 2_676
H21A H8 2.4459 no . 1_554
H21A H15A 3.3797 no . 2_666
H21B C23 3.4660 no . 2_576
H21B H3 3.1429 no . 1_565
H21B H4 3.4750 no . 1_565
H21B H6 3.5213 no . 2_676
H21B H7 3.1837 no . 2_676
H21B H8 2.9543 no . 1_554
H21B H10 2.9249 no . 2_576
H21B H16B 3.3242 no . 1_564
H21B H23A 2.4851 no . 2_576
H22A C9 2.9434 no . 2_666
H22A C11 3.3472 no . 2_666
H22A C12 3.4165 no . .
H22A C17 3.2969 no . 1_554
H22A C18 3.4621 no . 1_554
H22A H9 2.8999 no . 2_666
H22A H17A 2.4652 no . 1_554
H22A H18A 3.2287 no . 1_554
H22A H18B 3.2735 no . 1_554
H22B C3 3.4630 no . 2_566
H22B C8 3.3245 no . 1_554
H22B C10 3.3418 no . 2_576
H22B C14 3.5991 no . 1_554
H22B C17 3.3796 no . 1_554
H22B C18 3.1726 no . 1_554
H22B H3 2.7790 no . 2_566
H22B H8 2.7995 no . 1_554
H22B H10 2.8096 no . 2_576
H22B H17A 2.8691 no . 1_554
H22B H17B 3.5971 no . 1_554
H22B H18A 2.5095 no . 1_554
H22B H18B 3.2851 no . 1_554
H23A C3 3.3496 no . 2_566
H23A C21 3.4464 no . 2_576
H23A H3 2.6170 no . 2_566
H23A H4 3.1319 no . 2_566
H23A H16B 2.9124 no . 2_567
H23A H21B 2.4851 no . 2_576
H23A H23A 3.3004 no . 2_576
H23B C3 3.3115 no . 2_566
H23B C4 3.3236 no . 2_566
H23B C16 3.5452 no . 2_567
H23B C17 3.3108 no . 2_567
H23B H3 2.9225 no . 2_566
H23B H4 2.9006 no . 2_566
H23B H16B 2.8744 no . 2_567
H23B H17A 3.1204 no . 1_554
H23B H17A 3.1405 no . 2_567
H23B H17B 2.8622 no . 2_567
H24A C15 3.2238 no . 2_567
H24A C16 3.1485 no . 2_567
H24A C17 3.3795 no . 2_567
H24A C19 3.5986 no . .
H24A H15A 3.5989 no . 2_567
H24A H15B 2.5495 no . 2_567
H24A H16B 2.6263 no . 2_567
H24A H17B 2.7447 no . 2_567
H24A H19A 3.1812 no . .
H24A H19B 3.0611 no . .
H24B C1 3.4463 no . .
H24B C9 3.1420 no . .
H24B C9 3.5236 no . 2_666
H24B C11 2.9033 no . .
H24B C12 3.1283 no . .
H24B C12 3.5502 no . 2_666
H24B C19 3.4096 no . .
H24B H9 3.5518 no . .
H24B H17B 3.2173 no . 2_567
H24B H19A 3.3355 no . .
H24B H19B 2.6764 no . .

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

#==============================================================================
# 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        1,5-bis(piperidyl)anthracene
####################################################################### 
# 
# 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_910BPA
_database_code_depnum_ccdc_archive 'CCDC 1055229'
_audit_update_record             
;
2015-03-20 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C24 H28 N2'
_chemical_formula_moiety         'C24 H28 N2'
_chemical_formula_weight         344.50
_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                   7.388(2)
_cell_length_b                   7.625(2)
_cell_length_c                   9.047(3)
_cell_angle_alpha                101.595(6)
_cell_angle_beta                 103.106(5)
_cell_angle_gamma                99.662(4)
_cell_volume                     473.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1447
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             186.00
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            7618
_diffrn_reflns_av_R_equivalents  0.1339
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_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             2156
_reflns_number_gt                1890
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2243
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2156
_refine_ls_number_parameters     118
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1300P)²+0.1922P] 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         0.500
_refine_diff_density_min         -0.630
_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 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
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 0.1878(3) 0.2403(2) 0.86069(18) 0.0181(4) Uani 1.0 2 d . . .
C1 C 0.2932(3) 0.3881(3) 1.3463(3) 0.0223(5) Uani 1.0 2 d . . .
C2 C 0.2063(3) 0.5209(3) 1.4196(3) 0.0217(5) Uani 1.0 2 d . . .
C3 C 0.0838(3) 0.5994(3) 1.3330(2) 0.0197(5) Uani 1.0 2 d . . .
C4 C 0.2552(3) 0.3397(3) 1.1874(3) 0.0199(5) Uani 1.0 2 d . . .
C5 C 0.1277(3) 0.4190(3) 1.0911(2) 0.0176(5) Uani 1.0 2 d . . .
C6 C 0.0368(3) 0.5513(3) 1.1651(2) 0.0169(5) Uani 1.0 2 d . . .
C7 C 0.0907(3) 0.3697(3) 0.9263(2) 0.0174(5) Uani 1.0 2 d . . .
C8 C 0.3331(3) 0.3065(3) 0.7876(3) 0.0271(5) Uani 1.0 2 d . . .
C9 C 0.4720(3) 0.1819(3) 0.7832(3) 0.0317(6) Uani 1.0 2 d . . .
C10 C 0.3683(3) -0.0166(3) 0.7065(3) 0.0305(6) Uani 1.0 2 d . . .
C11 C 0.2121(4) -0.0779(3) 0.7812(3) 0.0348(6) Uani 1.0 2 d . . .
C12 C 0.0799(3) 0.0531(3) 0.7868(3) 0.0287(5) Uani 1.0 2 d . . .
H1 H 0.3778 0.3332 1.4082 0.0268 Uiso 1.0 2 calc R . .
H2 H 0.2344 0.5552 1.5307 0.0261 Uiso 1.0 2 calc R . .
H3 H 0.0280 0.6883 1.3847 0.0237 Uiso 1.0 2 calc R . .
H4 H 0.3146 0.2513 1.1395 0.0239 Uiso 1.0 2 calc R . .
H8A H 0.4028 0.4326 0.8474 0.0325 Uiso 1.0 2 calc R . .
H8B H 0.2716 0.3110 0.6796 0.0325 Uiso 1.0 2 calc R . .
H9A H 0.5468 0.1916 0.8913 0.0380 Uiso 1.0 2 calc R . .
H9B H 0.5619 0.2219 0.7240 0.0380 Uiso 1.0 2 calc R . .
H10A H 0.4607 -0.0965 0.7163 0.0366 Uiso 1.0 2 calc R . .
H10B H 0.3115 -0.0300 0.5935 0.0366 Uiso 1.0 2 calc R . .
H11A H 0.1377 -0.2021 0.7206 0.0418 Uiso 1.0 2 calc R . .
H11B H 0.2707 -0.0852 0.8891 0.0418 Uiso 1.0 2 calc R . .
H12A H 0.0058 0.0459 0.6790 0.0344 Uiso 1.0 2 calc R . .
H12B H -0.0111 0.0173 0.8465 0.0344 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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 C7 1.427(3) yes . .
N1 C8 1.455(3) yes . .
N1 C12 1.454(3) yes . .
C1 C2 1.421(3) yes . .
C1 C4 1.360(3) yes . .
C2 C3 1.356(3) yes . .
C3 C6 1.434(3) yes . .
C4 C5 1.429(3) yes . .
C5 C6 1.441(3) yes . .
C5 C7 1.412(3) yes . .
C6 C7 1.404(3) yes . 2_567
C8 C9 1.512(4) yes . .
C9 C10 1.519(3) yes . .
C10 C11 1.519(4) yes . .
C11 C12 1.511(4) yes . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C10 H10A 0.990 no . .
C10 H10B 0.990 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 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
C7 N1 C8 117.63(16) yes . . .
C7 N1 C12 117.92(16) yes . . .
C8 N1 C12 114.83(17) yes . . .
C2 C1 C4 119.94(19) yes . . .
C1 C2 C3 120.79(18) yes . . .
C2 C3 C6 121.49(19) yes . . .
C1 C4 C5 121.35(19) yes . . .
C4 C5 C6 118.79(17) yes . . .
C4 C5 C7 121.05(18) yes . . .
C6 C5 C7 120.17(17) yes . . .
C3 C6 C5 117.63(17) yes . . .
C3 C6 C7 122.18(18) yes . . 2_567
C5 C6 C7 120.18(17) yes . . 2_567
N1 C7 C5 117.31(17) yes . . .
N1 C7 C6 123.05(17) yes . . 2_567
C5 C7 C6 119.65(18) yes . . 2_567
N1 C8 C9 110.59(19) yes . . .
C8 C9 C10 111.12(17) yes . . .
C9 C10 C11 111.5(2) yes . . .
C10 C11 C12 111.5(2) yes . . .
N1 C12 C11 110.55(17) yes . . .
C2 C1 H1 120.027 no . . .
C4 C1 H1 120.033 no . . .
C1 C2 H2 119.608 no . . .
C3 C2 H2 119.601 no . . .
C2 C3 H3 119.253 no . . .
C6 C3 H3 119.261 no . . .
C1 C4 H4 119.324 no . . .
C5 C4 H4 119.326 no . . .
N1 C8 H8A 109.535 no . . .
N1 C8 H8B 109.533 no . . .
C9 C8 H8A 109.530 no . . .
C9 C8 H8B 109.524 no . . .
H8A C8 H8B 108.089 no . . .
C8 C9 H9A 109.411 no . . .
C8 C9 H9B 109.412 no . . .
C10 C9 H9A 109.408 no . . .
C10 C9 H9B 109.410 no . . .
H9A C9 H9B 108.020 no . . .
C9 C10 H10A 109.326 no . . .
C9 C10 H10B 109.324 no . . .
C11 C10 H10A 109.322 no . . .
C11 C10 H10B 109.325 no . . .
H10A C10 H10B 107.970 no . . .
C10 C11 H11A 109.314 no . . .
C10 C11 H11B 109.316 no . . .
C12 C11 H11A 109.313 no . . .
C12 C11 H11B 109.316 no . . .
H11A C11 H11B 107.962 no . . .
N1 C12 H12A 109.540 no . . .
N1 C12 H12B 109.538 no . . .
C11 C12 H12A 109.540 no . . .
C11 C12 H12B 109.538 no . . .
H12A C12 H12B 108.097 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
C7 N1 C8 C9 157.46(13) no . . . .
C8 N1 C7 C5 -110.98(18) no . . . .
C8 N1 C7 C6 68.68(19) no . . . 2_567
C7 N1 C12 C11 -158.02(16) no . . . .
C12 N1 C7 C5 104.55(18) no . . . .
C12 N1 C7 C6 -75.8(3) no . . . 2_567
C8 N1 C12 C11 56.5(3) no . . . .
C12 N1 C8 C9 -57.0(2) no . . . .
C2 C1 C4 C5 -0.4(3) no . . . .
C4 C1 C2 C3 0.6(3) no . . . .
C1 C2 C3 C6 0.3(3) no . . . .
C2 C3 C6 C5 -1.3(3) no . . . .
C2 C3 C6 C7 179.56(16) no . . . 2_567
C1 C4 C5 C6 -0.7(3) no . . . .
C1 C4 C5 C7 179.21(16) no . . . .
C4 C5 C6 C3 1.5(3) no . . . .
C4 C5 C6 C7 -179.34(14) no . . . 2_567
C4 C5 C7 N1 -1.0(3) no . . . .
C4 C5 C7 C6 179.35(15) no . . . 2_567
C6 C5 C7 N1 178.94(14) no . . . .
C6 C5 C7 C6 -0.7(3) no . . . 2_567
C7 C5 C6 C3 -178.39(14) no . . . .
C7 C5 C6 C7 0.7(3) no . . . 2_567
C3 C6 C7 N1 -2.0(3) no . . 2_567 2_567
C3 C6 C7 C5 178.35(15) no . . 2_567 2_567
C5 C6 C7 N1 178.92(14) no . . 2_567 2_567
C5 C6 C7 C5 -0.7(3) no . . 2_567 2_567
N1 C8 C9 C10 53.6(3) no . . . .
C8 C9 C10 C11 -52.4(3) no . . . .
C9 C10 C11 C12 52.2(3) no . . . .
C10 C11 C12 N1 -52.9(3) 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 C3 2.946(3) no . 2_567
N1 C4 2.805(3) no . .
N1 C10 2.860(3) no . .
C1 C6 2.833(3) no . .
C2 C5 2.813(3) no . .
C3 C4 2.794(3) no . .
C3 C8 3.275(3) no . 2_567
C3 C12 3.361(4) no . 2_567
C5 C5 2.827(3) no . 2_567
C5 C8 3.458(4) no . .
C5 C12 3.410(3) no . .
C6 C6 2.831(3) no . 2_567
C6 C8 3.189(3) no . 2_567
C6 C12 3.248(3) no . 2_567
C7 C7 2.856(3) no . 2_567
C8 C11 2.902(3) no . .
C9 C12 2.908(4) no . .
C1 C1 3.531(3) no . 2_668
C2 C3 3.576(4) no . 2_568
C3 C2 3.576(4) no . 2_568
N1 H3 2.6341 no . 2_567
N1 H4 2.4625 no . .
N1 H9A 2.6993 no . .
N1 H9B 3.2860 no . .
N1 H10B 3.2495 no . .
N1 H11A 3.2822 no . .
N1 H11B 2.7009 no . .
C1 H3 3.2699 no . .
C2 H4 3.2658 no . .
C3 H1 3.2653 no . .
C3 H8A 3.5400 no . 2_567
C3 H8B 2.8063 no . 2_567
C3 H12A 2.9070 no . 2_567
C4 H2 3.2585 no . .
C4 H12B 3.4645 no . .
C5 H1 3.2905 no . .
C5 H3 3.3190 no . .
C5 H8A 3.3251 no . .
C5 H12B 3.2439 no . .
C6 H2 3.2902 no . .
C6 H4 3.3275 no . .
C6 H8A 3.2480 no . 2_567
C6 H8B 3.1518 no . 2_567
C6 H12A 3.2103 no . 2_567
C6 H12B 3.3484 no . 2_567
C7 H3 2.6703 no . 2_567
C7 H4 2.6508 no . .
C7 H8A 2.5631 no . .
C7 H8B 2.8501 no . .
C7 H12A 2.8490 no . .
C7 H12B 2.5699 no . .
C8 H3 2.7789 no . 2_567
C8 H4 3.3238 no . .
C8 H10A 3.3467 no . .
C8 H10B 2.7602 no . .
C8 H11B 3.2871 no . .
C8 H12A 2.6993 no . .
C8 H12B 3.2891 no . .
C9 H11A 3.3564 no . .
C9 H11B 2.7728 no . .
C9 H12A 3.2806 no . .
C10 H8A 3.3501 no . .
C10 H8B 2.7514 no . .
C10 H12A 2.7631 no . .
C10 H12B 3.3536 no . .
C11 H4 3.5153 no . .
C11 H8B 3.2669 no . .
C11 H9A 2.7717 no . .
C11 H9B 3.3572 no . .
C12 H3 2.8512 no . 2_567
C12 H4 3.1851 no . .
C12 H8A 3.2889 no . .
C12 H8B 2.6963 no . .
C12 H9A 3.2870 no . .
C12 H10A 3.3501 no . .
C12 H10B 2.7685 no . .
H1 H2 2.3656 no . .
H1 H4 2.3008 no . .
H2 H3 2.2899 no . .
H3 H8A 3.2545 no . 2_567
H3 H8B 2.1585 no . 2_567
H3 H12A 2.2532 no . 2_567
H3 H12B 3.3611 no . 2_567
H4 H8A 3.3567 no . .
H4 H9A 3.1287 no . .
H4 H11B 2.9786 no . .
H4 H12B 3.1247 no . .
H8A H9A 2.3289 no . .
H8A H9B 2.3911 no . .
H8A H12A 3.5890 no . .
H8B H9A 2.8612 no . .
H8B H9B 2.3300 no . .
H8B H10B 2.6460 no . .
H8B H12A 2.5693 no . .
H8B H12B 3.5888 no . .
H9A H10A 2.3269 no . .
H9A H10B 2.8631 no . .
H9A H11B 2.6706 no . .
H9B H10A 2.3995 no . .
H9B H10B 2.3260 no . .
H10A H11A 2.3989 no . .
H10A H11B 2.3241 no . .
H10B H11A 2.3242 no . .
H10B H11B 2.8621 no . .
H10B H12A 2.6623 no . .
H11A H12A 2.3248 no . .
H11A H12B 2.3921 no . .
H11B H12A 2.8589 no . .
H11B H12B 2.3226 no . .
C1 H1 3.0454 no . 2_668
C1 H2 3.3383 no . 2_668
C1 H8A 3.4203 no . 2_667
C1 H8B 3.2189 no . 1_556
C1 H9B 3.2234 no . 2_667
C1 H10A 3.1440 no . 2_657
C1 H11A 3.1272 no . 2_557
C1 H12A 3.5912 no . 2_557
C1 H12B 3.3110 no . 2_557
C2 H1 3.0145 no . 2_668
C2 H2 3.3575 no . 2_568
C2 H3 3.2048 no . 2_568
C2 H8B 3.0956 no . 1_556
C2 H9B 3.0611 no . 2_667
C2 H10A 3.4597 no . 1_566
C2 H10B 3.3447 no . 1_566
C2 H11A 3.2868 no . 1_566
C2 H11A 3.0336 no . 2_557
C3 H2 3.0669 no . 2_568
C3 H9B 2.9441 no . 2_667
C3 H10B 3.2089 no . 1_566
C3 H11A 3.4315 no . 1_566
C3 H11A 3.0783 no . 2_557
C4 H8A 2.9336 no . 2_667
C4 H9B 3.2492 no . 2_667
C4 H10A 3.1186 no . 2_657
C4 H11A 3.2624 no . 2_557
C4 H12B 2.9187 no . 2_557
C5 H8A 3.3430 no . 2_667
C5 H9A 3.4441 no . 2_667
C5 H9B 3.1408 no . 2_667
C5 H11A 3.3229 no . 2_557
C5 H12B 3.4839 no . 2_557
C6 H9A 3.5575 no . 2_667
C6 H9B 3.0029 no . 2_667
C6 H11A 3.2217 no . 2_557
C8 H1 3.5646 no . 1_554
C8 H2 3.3160 no . 1_554
C8 H8A 3.4356 no . 2_667
C9 H11B 3.4270 no . 2_657
C10 H1 3.4380 no . 2_657
C10 H2 3.2070 no . 1_544
C10 H3 3.4654 no . 1_544
C10 H4 3.4006 no . 2_657
C11 H2 3.2812 no . 1_544
C11 H3 3.5073 no . 1_544
C11 H9A 3.4435 no . 2_657
C12 H12B 3.5971 no . 2_557
H1 C1 3.0454 no . 2_668
H1 C2 3.0145 no . 2_668
H1 C8 3.5646 no . 1_556
H1 C10 3.4380 no . 2_657
H1 H1 2.8082 no . 2_668
H1 H2 2.7408 no . 2_668
H1 H8B 2.7692 no . 1_556
H1 H9B 3.2145 no . 1_556
H1 H10A 2.5422 no . 2_657
H1 H10B 3.5365 no . 1_556
H1 H10B 3.5204 no . 2_657
H1 H12A 3.5115 no . 2_557
H1 H12B 3.4721 no . 2_557
H2 C1 3.3383 no . 2_668
H2 C2 3.3575 no . 2_568
H2 C3 3.0669 no . 2_568
H2 C8 3.3160 no . 1_556
H2 C10 3.2070 no . 1_566
H2 C11 3.2812 no . 1_566
H2 H1 2.7408 no . 2_668
H2 H2 3.3120 no . 2_568
H2 H3 2.7970 no . 2_568
H2 H8A 3.2372 no . 1_556
H2 H8B 2.5236 no . 1_556
H2 H9B 3.5708 no . 2_667
H2 H10A 2.8483 no . 1_566
H2 H10B 3.0290 no . 1_566
H2 H11A 2.5705 no . 1_566
H2 H11A 3.4917 no . 2_557
H3 C2 3.2048 no . 2_568
H3 C10 3.4654 no . 1_566
H3 C11 3.5073 no . 1_566
H3 H2 2.7970 no . 2_568
H3 H9B 3.3973 no . 2_667
H3 H10B 2.7631 no . 1_566
H3 H11A 2.8676 no . 1_566
H3 H11A 3.5601 no . 2_557
H3 H12A 3.4615 no . 1_566
H4 C10 3.4006 no . 2_657
H4 H8A 2.8749 no . 2_667
H4 H10A 2.4788 no . 2_657
H4 H11B 3.5478 no . 2_657
H4 H12B 2.8159 no . 2_557
H8A C1 3.4203 no . 2_667
H8A C4 2.9336 no . 2_667
H8A C5 3.3430 no . 2_667
H8A C8 3.4356 no . 2_667
H8A H2 3.2372 no . 1_554
H8A H4 2.8749 no . 2_667
H8A H8A 2.7039 no . 2_667
H8A H9A 3.2334 no . 2_667
H8B C1 3.2189 no . 1_554
H8B C2 3.0956 no . 1_554
H8B H1 2.7692 no . 1_554
H8B H2 2.5236 no . 1_554
H9A C5 3.4441 no . 2_667
H9A C6 3.5575 no . 2_667
H9A C11 3.4435 no . 2_657
H9A H8A 3.2334 no . 2_667
H9A H11B 2.4951 no . 2_657
H9B C1 3.2234 no . 2_667
H9B C2 3.0611 no . 2_667
H9B C3 2.9441 no . 2_667
H9B C4 3.2492 no . 2_667
H9B C5 3.1408 no . 2_667
H9B C6 3.0029 no . 2_667
H9B H1 3.2145 no . 1_554
H9B H2 3.5708 no . 2_667
H9B H3 3.3973 no . 2_667
H9B H10B 3.3544 no . 2_656
H10A C1 3.1440 no . 2_657
H10A C2 3.4597 no . 1_544
H10A C4 3.1186 no . 2_657
H10A H1 2.5422 no . 2_657
H10A H2 2.8483 no . 1_544
H10A H4 2.4788 no . 2_657
H10A H11B 3.5325 no . 2_657
H10B C2 3.3447 no . 1_544
H10B C3 3.2089 no . 1_544
H10B H1 3.5365 no . 1_554
H10B H1 3.5204 no . 2_657
H10B H2 3.0290 no . 1_544
H10B H3 2.7631 no . 1_544
H10B H9B 3.3544 no . 2_656
H10B H10B 3.5841 no . 2_656
H10B H12A 2.9585 no . 2_556
H11A C1 3.1272 no . 2_557
H11A C2 3.2868 no . 1_544
H11A C2 3.0336 no . 2_557
H11A C3 3.4315 no . 1_544
H11A C3 3.0783 no . 2_557
H11A C4 3.2624 no . 2_557
H11A C5 3.3229 no . 2_557
H11A C6 3.2217 no . 2_557
H11A H2 2.5705 no . 1_544
H11A H2 3.4917 no . 2_557
H11A H3 2.8676 no . 1_544
H11A H3 3.5601 no . 2_557
H11B C9 3.4270 no . 2_657
H11B H4 3.5478 no . 2_657
H11B H9A 2.4951 no . 2_657
H11B H10A 3.5325 no . 2_657
H11B H11B 3.4033 no . 2_657
H11B H12B 3.4042 no . 2_557
H12A C1 3.5912 no . 2_557
H12A H1 3.5115 no . 2_557
H12A H3 3.4615 no . 1_544
H12A H10B 2.9585 no . 2_556
H12A H12A 3.1516 no . 2_556
H12B C1 3.3110 no . 2_557
H12B C4 2.9187 no . 2_557
H12B C5 3.4839 no . 2_557
H12B C12 3.5971 no . 2_557
H12B H1 3.4721 no . 2_557
H12B H4 2.8159 no . 2_557
H12B H11B 3.4042 no . 2_557
H12B H12B 2.8125 no . 2_557

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

#==============================================================================
# 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        9,10-bis(piperidyl)anthracene
