#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:31:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178815 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/69/4106955.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4106955
loop_
_publ_author_name
'Michael J. Bojdys'
'Michael E. Briggs'
'James T. A. Jones'
'Dave J. Adams'
'Samantha Y. Chong'
'Marc Schmidtmann'
'Andrew I. Cooper'
_publ_section_title
;
 Supramolecular Engineering of Intrinsic and Extrinsic Porosity in
 Covalent Organic Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16566
_journal_page_last               16571
_journal_paper_doi               10.1021/ja2056374
_journal_volume                  133
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_formula_sum            'C120 H84 Cl0 F12 N13'
_chemical_formula_weight         1936.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   30.128(5)
_cell_length_b                   30.128(5)
_cell_length_c                   20.746(4)
_cell_measurement_reflns_used    1718
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.68
_cell_measurement_theta_min      2.29
_cell_volume                     16308(5)
_computing_cell_refinement       'Bruker AXS SAINT V7.68A'
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r6 (Rigaku, 2010)
;
_computing_data_reduction        'Bruker AXS SAINT V7.68A'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1364
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16235
_diffrn_reflns_theta_full        18.85
_diffrn_reflns_theta_max         18.85
_diffrn_reflns_theta_min         2.11
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       plate
_exptl_crystal_F_000             6018
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         2863
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                1755
_reflns_number_total             2863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2056374_si_006.cif
_cod_data_source_block           marf_des
_cod_original_sg_symbol_H-M      'R 32'
_cod_database_code               4106955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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
N1 N 0.5263(3) 0.2637(3) 0.7808(3) 0.0685(18) Uani 1 1 d U
N2 N 0.4570(3) 0.2432(3) 0.6818(3) 0.082(2) Uani 1 1 d U
N3 N 0.5184(3) 0.1558(3) 0.4381(3) 0.094(2) Uani 1 1 d U
N4 N 0.6183(3) 0.1644(3) 0.4335(3) 0.085(2) Uani 1 1 d U
F1 F 0.4292(2) 0.2020(3) 1.0541(2) 0.150(3) Uani 1 1 d U
F2 F 0.2520(2) 0.2184(3) 0.7981(3) 0.150(2) Uani 1 1 d U
F3 F 0.3509(3) -0.0530(3) 0.3230(4) 0.183(3) Uani 1 1 d U
F4 F 0.6144(3) -0.0165(3) 0.2909(5) 0.224(4) Uani 1 1 d U
C1 C 0.6529(4) 0.3706(4) 0.7512(3) 0.063(2) Uani 1 1 d U
H1 H 0.6435 0.3964 0.7522 0.076 Uiso 1 1 calc R
C2 C 0.6157(3) 0.3198(5) 0.7506(3) 0.060(2) Uani 1 1 d U
C3 C 0.5621(3) 0.3074(3) 0.7611(3) 0.071(2) Uani 1 1 d U
H3A H 0.5538 0.3334 0.7528 0.086 Uiso 1 1 calc R
C4 C 0.4768(3) 0.2589(3) 0.7942(3) 0.073(2) Uani 1 1 d U
H4A H 0.4796 0.2932 0.7887 0.087 Uiso 1 1 calc R
C5 C 0.4370(3) 0.2208(4) 0.7451(3) 0.076(2) Uani 1 1 d U
H5A H 0.4336 0.1862 0.7489 0.091 Uiso 1 1 calc R
C6 C 0.4712(3) 0.2200(4) 0.6451(4) 0.087(3) Uani 1 1 d U
H6A H 0.4667 0.1878 0.6583 0.105 Uiso 1 1 calc R
C7 C 0.4954(4) 0.2414(4) 0.5802(4) 0.085(3) Uani 1 1 d U
C8 C 0.5078(3) 0.2919(4) 0.5669(4) 0.088(3) Uani 1 1 d U
H8A H 0.5023 0.3117 0.5982 0.105 Uiso 1 1 calc R
C9 C 0.5286(3) 0.3126(4) 0.5059(4) 0.079(3) Uani 1 1 d U
C10 C 0.5383(3) 0.2827(4) 0.4642(4) 0.080(3) Uani 1 1 d U
H10A H 0.5532 0.2970 0.4236 0.096 Uiso 1 1 calc R
C11 C 0.5283(4) 0.2345(4) 0.4770(4) 0.083(3) Uani 1 1 d U
C12 C 0.5061(3) 0.2133(4) 0.5373(4) 0.089(3) Uani 1 1 d U
H12A H 0.4986 0.1796 0.5483 0.107 Uiso 1 1 calc R
C13 C 0.5367(4) 0.2026(4) 0.4318(4) 0.082(3) Uani 1 1 d U
H13A H 0.5575 0.2187 0.3951 0.099 Uiso 1 1 calc R
C14 C 0.5299(4) 0.1269(4) 0.3913(4) 0.085(2) Uani 1 1 d U
H14A H 0.5453 0.1485 0.3520 0.102 Uiso 1 1 calc R
C15 C 0.5706(4) 0.1163(4) 0.4232(4) 0.089(2) Uani 1 1 d U
H15A H 0.5571 0.1001 0.4662 0.106 Uiso 1 1 calc R
C16 C 0.6366(4) 0.1721(3) 0.4904(4) 0.085(3) Uani 1 1 d U
H16 H 0.6170 0.1490 0.5237 0.102 Uiso 1 1 calc R
C17 C 0.4610(3) 0.2410(4) 0.8632(4) 0.075(2) Uani 1 1 d U
C18 C 0.4706(3) 0.2046(4) 0.8898(4) 0.089(3) Uani 1 1 d U
H18A H 0.4849 0.1887 0.8641 0.106 Uiso 1 1 calc R
C19 C 0.4592(4) 0.1911(4) 0.9554(5) 0.109(4) Uani 1 1 d U
H19A H 0.4657 0.1661 0.9743 0.131 Uiso 1 1 calc R
C20 C 0.4396(4) 0.2134(5) 0.9897(4) 0.104(4) Uani 1 1 d U
C21 C 0.4288(4) 0.2492(5) 0.9658(5) 0.114(4) Uani 1 1 d U
H21A H 0.4132 0.2635 0.9918 0.137 Uiso 1 1 calc R
C22 C 0.4414(3) 0.2637(4) 0.9026(4) 0.092(3) Uani 1 1 d U
H22A H 0.4364 0.2902 0.8857 0.111 Uiso 1 1 calc R
C23 C 0.3861(4) 0.2180(4) 0.7558(4) 0.078(3) Uani 1 1 d U
C24 C 0.3458(3) 0.1767(4) 0.7865(4) 0.098(3) Uani 1 1 d U
H24A H 0.3493 0.1482 0.7984 0.117 Uiso 1 1 calc R
C25 C 0.3000(4) 0.1759(5) 0.8004(5) 0.114(4) Uani 1 1 d U
H25A H 0.2723 0.1469 0.8203 0.137 Uiso 1 1 calc R
C26 C 0.2963(4) 0.2169(5) 0.7851(6) 0.113(4) Uani 1 1 d U
C27 C 0.3333(4) 0.2585(4) 0.7538(4) 0.103(3) Uani 1 1 d U
H27A H 0.3289 0.2865 0.7423 0.124 Uiso 1 1 calc R
C28 C 0.3789(4) 0.2580(4) 0.7391(4) 0.094(3) Uani 1 1 d U
H28A H 0.4055 0.2865 0.7170 0.112 Uiso 1 1 calc R
C29 C 0.4813(4) 0.0778(4) 0.3719(5) 0.093(3) Uani 1 1 d U
C30 C 0.4708(4) 0.0649(4) 0.3096(5) 0.101(3) Uani 1 1 d U
H30A H 0.4939 0.0865 0.2774 0.121 Uiso 1 1 calc R
C31 C 0.4261(5) 0.0199(5) 0.2913(7) 0.139(5) Uani 1 1 d U
H31A H 0.4189 0.0103 0.2473 0.167 Uiso 1 1 calc R
C32 C 0.3946(6) -0.0083(6) 0.3370(9) 0.139(5) Uani 1 1 d U
C33 C 0.4039(5) 0.0016(5) 0.4023(7) 0.148(5) Uani 1 1 d U
H33A H 0.3814 -0.0210 0.4343 0.178 Uiso 1 1 calc R
C34 C 0.4486(5) 0.0469(4) 0.4177(6) 0.115(3) Uani 1 1 d U
H34A H 0.4562 0.0563 0.4617 0.138 Uiso 1 1 calc R
C35 C 0.5810(4) 0.0815(4) 0.3853(5) 0.097(3) Uani 1 1 d U
C36 C 0.6000(4) 0.0930(4) 0.3241(5) 0.100(3) Uani 1 1 d U
H36A H 0.6055 0.1239 0.3048 0.121 Uiso 1 1 calc R
C37 C 0.6114(4) 0.0605(5) 0.2894(6) 0.133(4) Uani 1 1 d U
H37A H 0.6237 0.0681 0.2463 0.159 Uiso 1 1 calc R
C38 C 0.6040(5) 0.0168(7) 0.3203(9) 0.146(5) Uani 1 1 d U
C39 C 0.5875(6) 0.0060(5) 0.3840(8) 0.157(5) Uani 1 1 d U
H39A H 0.5851 -0.0233 0.4045 0.188 Uiso 1 1 calc R
C40 C 0.5747(4) 0.0373(4) 0.4177(6) 0.129(4) Uani 1 1 d U
H40A H 0.5623 0.0297 0.4607 0.155 Uiso 1 1 calc R
N5 N 0.6869(10) 0.341(2) 0.5731(8) 0.148(10) Uiso 0.33 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 N1 C4 117.4(8) . .
C6 N2 C5 118.0(8) . .
C13 N3 C14 120.5(9) . .
C16 N4 C15 116.0(8) . .
C2 C1 C2 120.0(10) . 3_665
C2 C1 H1 120.0 . .
C2 C1 H1 120.0 3_665 .
C1 C2 C1 120.0(10) . 2_655
C1 C2 C3 117.3(11) . .
C1 C2 C3 121.8(11) 2_655 .
N1 C3 C2 123.8(9) . .
N1 C3 H3A 118.1 . .
C2 C3 H3A 118.1 . .
N1 C4 C17 110.0(7) . .
N1 C4 C5 108.8(7) . .
C17 C4 C5 111.5(6) . .
N1 C4 H4A 108.8 . .
C17 C4 H4A 108.8 . .
C5 C4 H4A 108.8 . .
N2 C5 C23 109.4(7) . .
N2 C5 C4 105.1(6) . .
C23 C5 C4 109.4(7) . .
N2 C5 H5A 110.9 . .
C23 C5 H5A 110.9 . .
C4 C5 H5A 110.9 . .
N2 C6 C7 122.2(9) . .
N2 C6 H6A 118.9 . .
C7 C6 H6A 118.9 . .
C12 C7 C8 121.7(9) . .
C12 C7 C6 121.7(9) . .
C8 C7 C6 116.5(9) . .
C7 C8 C9 118.4(9) . .
C7 C8 H8A 120.8 . .
C9 C8 H8A 120.8 . .
C10 C9 C8 117.6(9) . .
C10 C9 C16 125.1(8) . 3_665
C8 C9 C16 117.2(8) . 3_665
C11 C10 C9 124.8(9) . .
C11 C10 H10A 117.6 . .
C9 C10 H10A 117.6 . .
C10 C11 C12 117.4(9) . .
C10 C11 C13 124.3(9) . .
C12 C11 C13 118.3(9) . .
C7 C12 C11 120.0(9) . .
C7 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
N3 C13 C11 124.0(10) . .
N3 C13 H13A 118.0 . .
C11 C13 H13A 118.0 . .
N3 C14 C29 110.9(9) . .
N3 C14 C15 106.6(7) . .
C29 C14 C15 112.6(8) . .
N3 C14 H14A 108.9 . .
C29 C14 H14A 108.9 . .
C15 C14 H14A 108.9 . .
N4 C15 C35 109.3(9) . .
N4 C15 C14 110.1(8) . .
C35 C15 C14 113.0(7) . .
N4 C15 H15A 108.1 . .
C35 C15 H15A 108.1 . .
C14 C15 H15A 108.1 . .
N4 C16 C9 121.8(8) . 2_655
N4 C16 H16 119.1 . .
C9 C16 H16 119.1 2_655 .
C22 C17 C18 118.1(8) . .
C22 C17 C4 121.3(9) . .
C18 C17 C4 120.3(8) . .
C17 C18 C19 119.7(9) . .
C17 C18 H18A 120.1 . .
C19 C18 H18A 120.1 . .
C20 C19 C18 119.0(10) . .
C20 C19 H19A 120.5 . .
C18 C19 H19A 120.5 . .
C19 C20 C21 123.7(10) . .
C19 C20 F1 120.3(12) . .
C21 C20 F1 115.9(11) . .
C20 C21 C22 117.6(11) . .
C20 C21 H21A 121.2 . .
C22 C21 H21A 121.2 . .
C21 C22 C17 121.8(10) . .
C21 C22 H22A 119.1 . .
C17 C22 H22A 119.1 . .
C28 C23 C24 116.9(10) . .
C28 C23 C5 121.0(9) . .
C24 C23 C5 122.0(9) . .
C23 C24 C25 121.7(11) . .
C23 C24 H24A 119.1 . .
C25 C24 H24A 119.1 . .
C26 C25 C24 118.3(12) . .
C26 C25 H25A 120.8 . .
C24 C25 H25A 120.8 . .
C25 C26 C27 123.9(13) . .
C25 C26 F2 120.9(12) . .
C27 C26 F2 115.2(13) . .
C26 C27 C28 116.8(12) . .
C26 C27 H27A 121.6 . .
C28 C27 H27A 121.6 . .
C23 C28 C27 122.4(10) . .
C23 C28 H28A 118.8 . .
C27 C28 H28A 118.8 . .
C30 C29 C34 119.5(11) . .
C30 C29 C14 120.5(10) . .
C34 C29 C14 120.0(10) . .
C29 C30 C31 120.9(12) . .
C29 C30 H30A 119.5 . .
C31 C30 H30A 119.5 . .
C32 C31 C30 117.8(15) . .
C32 C31 H31A 121.1 . .
C30 C31 H31A 121.1 . .
C31 C32 F3 121.1(17) . .
C31 C32 C33 124.5(16) . .
F3 C32 C33 114.3(16) . .
C32 C33 C34 115.3(14) . .
C32 C33 H33A 122.3 . .
C34 C33 H33A 122.3 . .
C29 C34 C33 121.9(12) . .
C29 C34 H34A 119.0 . .
C33 C34 H34A 119.0 . .
C36 C35 C40 121.4(12) . .
C36 C35 C15 122.1(10) . .
C40 C35 C15 116.2(10) . .
C35 C36 C37 121.6(12) . .
C35 C36 H36A 119.2 . .
C37 C36 H36A 119.2 . .
C38 C37 C36 116.9(14) . .
C38 C37 H37A 121.5 . .
C36 C37 H37A 121.5 . .
F4 C38 C37 121.2(17) . .
F4 C38 C39 116.6(18) . .
C37 C38 C39 122.1(16) . .
C40 C39 C38 120.8(16) . .
C40 C39 H39A 119.6 . .
C38 C39 H39A 119.6 . .
C39 C40 C35 116.8(13) . .
C39 C40 H40A 121.6 . .
C35 C40 H40A 121.6 . .
N5 N5 N5 60.00(2) 3_665 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C3 1.283(9) .
N1 C4 1.449(9) .
N2 C6 1.244(9) .
N2 C5 1.460(9) .
N3 C13 1.237(10) .
N3 C14 1.458(11) .
N4 C16 1.274(9) .
N4 C15 1.460(10) .
F1 C20 1.375(10) .
F2 C26 1.383(12) .
F3 C32 1.363(14) .
F4 C38 1.338(15) .
C1 C2 1.374(9) .
C1 C2 1.381(9) 3_665
C1 H1 0.9500 .
C2 C1 1.381(9) 2_655
C2 C3 1.481(10) .
C3 H3A 0.9500 .
C4 C17 1.520(10) .
C4 C5 1.555(10) .
C4 H4A 1.0000 .
C5 C23 1.510(11) .
C5 H5A 1.0000 .
C6 C7 1.514(11) .
C6 H6A 0.9500 .
C7 C12 1.373(10) .
C7 C8 1.400(11) .
C8 C9 1.413(10) .
C8 H8A 0.9500 .
C9 C10 1.382(10) .
C9 C16 1.471(11) 3_665
C10 C11 1.354(11) .
C10 H10A 0.9500 .
C11 C12 1.412(11) .
C11 C13 1.451(11) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 C29 1.526(12) .
C14 C15 1.559(11) .
C14 H14A 1.0000 .
C15 C35 1.464(13) .
C15 H15A 1.0000 .
C16 C9 1.471(11) 2_655
C16 H16 0.9500 .
C17 C22 1.375(10) .
C17 C18 1.383(11) .
C18 C19 1.413(11) .
C18 H18A 0.9500 .
C19 C20 1.307(13) .
C19 H19A 0.9500 .
C20 C21 1.365(13) .
C21 C22 1.373(11) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C28 1.373(12) .
C23 C24 1.383(11) .
C24 C25 1.398(13) .
C24 H24A 0.9500 .
C25 C26 1.335(14) .
C25 H25A 0.9500 .
C26 C27 1.355(13) .
C27 C28 1.413(12) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C30 1.342(11) .
C29 C34 1.351(13) .
C30 C31 1.403(13) .
C30 H30A 0.9500 .
C31 C32 1.308(16) .
C31 H31A 0.9500 .
C32 C33 1.385(16) .
C33 C34 1.393(14) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.363(12) .
C35 C40 1.417(13) .
C36 C37 1.389(13) .
C36 H36A 0.9500 .
C37 C38 1.378(17) .
C37 H37A 0.9500 .
C38 C39 1.394(18) .
C39 C40 1.374(15) .
C39 H39A 0.9500 .
C40 H40A 0.9500 .
N5 N5 0.92(4) 3_665
N5 N5 0.92(4) 2_655
