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#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/51/4505121.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_4505121
loop_
_publ_author_name
'Kawai, Hidetoshi'
'Takeda, Takashi'
'Fujiwara, Kenshu'
'Inabe, Tamotsu'
'Suzuki, Takanori'
_publ_section_title
;
 Exceptionally Large Difference in Bond Length among Conformational
 Isomorphs of a Hexaphenylethane Derivative with a Dispiropyracene
 Skeleton†
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2256
_journal_paper_doi               10.1021/cg050064r
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C40 H30 N2 '
_chemical_formula_sum            'C40 H30 N2'
_chemical_formula_weight         538.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.978(9)
_cell_angle_beta                 85.936(13)
_cell_angle_gamma                80.331(12)
_cell_formula_units_Z            4
_cell_length_a                   9.438(2)
_cell_length_b                   17.227(4)
_cell_length_c                   17.804(4)
_cell_measurement_reflns_used    8812
_cell_measurement_temperature    233.1
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      3.0
_cell_volume                     2754.9(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (ORIENT)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9639
_diffrn_measured_fraction_theta_max 0.9639
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25166
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.92
_refine_ls_extinction_coef       132.6(24)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.732
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     818
_refine_ls_number_reflns         11695
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 3.0000σ(Fo²) + 0.5000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                7238
_reflns_number_total             11695
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            cg050064rsi20050402_024010.cif
_cod_data_source_block           '__-40pyracene(Z=4)'
_cod_original_formula_sum        'C40 H30 N2 '
_cod_database_code               4505121
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
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
N(1) N 0.2767(2) 1.11426(12) 0.48172(12) 0.0494(7) Uani 1.00 1 d .
N(2) N 0.1490(4) 1.3026(2) 0.4478(3) 0.123(1) Uani 1.00 1 d .
N(3) N 1.0298(2) 0.59550(11) 0.12392(11) 0.0447(6) Uani 1.00 1 d .
N(4) N 1.0439(2) 0.61433(11) 0.30429(11) 0.0418(6) Uani 1.00 1 d .
C(1) C 0.5437(2) 1.18121(13) 0.27948(13) 0.0354(6) Uani 1.00 1 d .
C(2) C 0.6351(2) 1.1208(1) 0.2549(1) 0.0445(7) Uani 1.00 1 d .
C(3) C 0.7301(3) 1.1396(2) 0.1893(2) 0.0482(8) Uani 1.00 1 d .
C(4) C 0.7339(3) 1.2186(2) 0.1486(1) 0.0459(8) Uani 1.00 1 d .
C(5) C 0.6415(3) 1.2789(2) 0.1745(1) 0.0451(7) Uani 1.00 1 d .
C(6) C 0.6520(3) 1.3592(2) 0.1343(2) 0.0583(9) Uani 1.00 1 d .
C(7) C 0.5689(3) 1.4204(2) 0.1612(2) 0.0695(10) Uani 1.00 1 d .
C(8) C 0.4738(3) 1.4015(2) 0.2267(2) 0.0552(8) Uani 1.00 1 d .
C(9) C 0.4634(2) 1.32221(13) 0.26498(13) 0.0388(7) Uani 1.00 1 d .
C(10) C 0.5500(2) 1.2610(1) 0.23823(13) 0.0377(7) Uani 1.00 1 d .
C(11) C 0.8169(3) 1.2616(2) 0.0782(2) 0.0656(10) Uani 1.00 1 d .
C(12) C 0.7652(3) 1.3549(2) 0.0699(2) 0.0718(10) Uani 1.00 1 d .
C(13) C 0.4359(2) 1.18024(13) 0.34742(12) 0.0336(6) Uani 1.00 1 d .
C(14) C 0.3139(2) 1.13524(13) 0.3434(1) 0.0366(7) Uani 1.00 1 d .
C(15) C 0.2738(3) 1.1243(1) 0.2741(2) 0.0482(8) Uani 1.00 1 d .
C(16) C 0.1508(3) 1.0920(2) 0.2689(2) 0.0610(10) Uani 1.00 1 d .
C(17) C 0.0664(3) 1.0709(2) 0.3343(2) 0.0643(10) Uani 1.00 1 d .
C(18) C 0.1055(3) 1.0780(2) 0.4049(2) 0.0574(9) Uani 1.00 1 d .
C(19) C 0.2314(2) 1.10901(13) 0.4109(2) 0.0423(7) Uani 1.00 1 d .
C(20) C 0.4224(3) 1.11550(13) 0.49009(13) 0.0419(7) Uani 1.00 1 d .
C(21) C 0.4854(3) 1.0863(2) 0.5626(2) 0.0547(8) Uani 1.00 1 d .
C(22) C 0.6281(3) 1.0877(2) 0.5699(2) 0.0616(9) Uani 1.00 1 d .
C(23) C 0.7116(3) 1.1172(2) 0.5063(2) 0.0602(9) Uani 1.00 1 d .
C(24) C 0.6508(3) 1.1454(2) 0.4340(2) 0.0493(8) Uani 1.00 1 d .
C(25) C 0.5061(2) 1.14556(13) 0.42478(13) 0.0364(6) Uani 1.00 1 d .
C(26) C 0.1859(3) 1.0944(2) 0.5512(2) 0.0813(11) Uani 1.00 1 d .
C(27) C 0.3711(2) 1.28544(13) 0.33418(13) 0.0339(6) Uani 1.00 1 d .
C(28) C 0.3913(3) 1.3151(1) 0.4043(1) 0.0444(7) Uani 1.00 1 d .
C(29) C 0.5219(4) 1.3352(2) 0.4166(2) 0.0741(11) Uani 1.00 1 d .
C(30) C 0.5436(7) 1.3606(3) 0.4818(3) 0.145(2) Uani 1.00 1 d .
C(31) C 0.4363(12) 1.3687(5) 0.5331(5) 0.224(4) Uani 1.00 1 d .
C(32) C 0.3100(8) 1.3488(3) 0.5244(3) 0.153(3) Uani 1.00 1 d .
C(33) C 0.2813(5) 1.3217(2) 0.4588(2) 0.0828(11) Uani 1.00 1 d .
C(34) C 0.1104(3) 1.3054(2) 0.3751(3) 0.0951(13) Uani 1.00 1 d .
C(35) C -0.0372(5) 1.3110(3) 0.3558(5) 0.164(3) Uani 1.00 1 d .
C(36) C -0.0673(9) 1.3160(5) 0.2823(8) 0.234(5) Uani 1.00 1 d .
C(37) C 0.0267(6) 1.3124(3) 0.2255(5) 0.178(3) Uani 1.00 1 d .
C(38) C 0.1730(4) 1.3083(2) 0.2411(2) 0.0945(13) Uani 1.00 1 d .
C(39) C 0.2143(3) 1.3026(1) 0.3151(2) 0.0562(9) Uani 1.00 1 d .
C(40) C 0.0388(5) 1.2982(3) 0.5104(3) 0.244(3) Uani 1.00 1 d .
C(41) C 0.8771(2) 0.84983(13) 0.08822(13) 0.0339(6) Uani 1.00 1 d .
C(42) C 0.9065(2) 0.90137(13) 0.01803(13) 0.0404(7) Uani 1.00 1 d .
C(43) C 0.8225(2) 0.98038(13) -0.0072(1) 0.0425(7) Uani 1.00 1 d .
C(44) C 0.7081(2) 1.00568(13) 0.0373(1) 0.0394(7) Uani 1.00 1 d .
C(45) C 0.6811(2) 0.95255(13) 0.10879(13) 0.0357(6) Uani 1.00 1 d .
C(46) C 0.5593(2) 0.9778(1) 0.1507(1) 0.0407(7) Uani 1.00 1 d .
C(47) C 0.5277(3) 0.9251(2) 0.2197(2) 0.0477(8) Uani 1.00 1 d .
C(48) C 0.6171(2) 0.8481(1) 0.2475(1) 0.0440(7) Uani 1.00 1 d .
C(49) C 0.7347(2) 0.82339(13) 0.20446(13) 0.0347(6) Uani 1.00 1 d .
C(50) C 0.7643(2) 0.87749(13) 0.13407(13) 0.0344(6) Uani 1.00 1 d .
C(51) C 0.5907(3) 1.0794(1) 0.0283(2) 0.0507(8) Uani 1.00 1 d .
C(52) C 0.4908(3) 1.0600(1) 0.1021(1) 0.0497(8) Uani 1.00 1 d .
C(53) C 0.9222(2) 0.75916(12) 0.12376(12) 0.0333(6) Uani 1.00 1 d .
C(54) C 0.8468(2) 0.71211(13) 0.08105(13) 0.0354(6) Uani 1.00 1 d .
C(55) C 0.7250(2) 0.7468(1) 0.03768(13) 0.0430(7) Uani 1.00 1 d .
C(56) C 0.6573(3) 0.7031(2) 0.0003(2) 0.0531(8) Uani 1.00 1 d .
C(57) C 0.7100(3) 0.6221(2) 0.0068(2) 0.0579(9) Uani 1.00 1 d .
C(58) C 0.8313(3) 0.5861(2) 0.0488(2) 0.0524(8) Uani 1.00 1 d .
C(59) C 0.9023(3) 0.6305(1) 0.08546(13) 0.0410(7) Uani 1.00 1 d .
C(60) C 1.1293(3) 0.6462(1) 0.12633(13) 0.0419(7) Uani 1.00 1 d .
C(61) C 1.2761(3) 0.6166(2) 0.1306(1) 0.0536(8) Uani 1.00 1 d .
C(62) C 1.3729(3) 0.6678(2) 0.1306(2) 0.0633(9) Uani 1.00 1 d .
C(63) C 1.3274(3) 0.7491(2) 0.1269(2) 0.0597(9) Uani 1.00 1 d .
C(64) C 1.1821(2) 0.7786(2) 0.12259(13) 0.0465(7) Uani 1.00 1 d .
C(65) C 1.0816(2) 0.72838(13) 0.12270(12) 0.0369(6) Uani 1.00 1 d .
C(66) C 1.0712(3) 0.5080(1) 0.1427(2) 0.0642(9) Uani 1.00 1 d .
C(67) C 0.8547(2) 0.74982(12) 0.21693(12) 0.0333(6) Uani 1.00 1 d .
C(68) C 0.8071(2) 0.66851(13) 0.25255(12) 0.0352(6) Uani 1.00 1 d .
C(69) C 0.6679(3) 0.6562(1) 0.2443(1) 0.0464(8) Uani 1.00 1 d .
C(70) C 0.6256(3) 0.5807(2) 0.2738(2) 0.0601(9) Uani 1.00 1 d .
C(71) C 0.7226(3) 0.5168(2) 0.3124(2) 0.0663(10) Uani 1.00 1 d .
C(72) C 0.8605(3) 0.5274(2) 0.3227(2) 0.0538(8) Uani 1.00 1 d .
C(73) C 0.9048(2) 0.60298(13) 0.29356(13) 0.0391(7) Uani 1.00 1 d .
C(74) C 1.0692(2) 0.6925(1) 0.30258(13) 0.0387(7) Uani 1.00 1 d .
C(75) C 1.1892(3) 0.7033(2) 0.3378(2) 0.0517(8) Uani 1.00 1 d .
C(76) C 1.2103(3) 0.7800(2) 0.3390(2) 0.0606(10) Uani 1.00 1 d .
C(77) C 1.1130(3) 0.8475(2) 0.3063(2) 0.0565(9) Uani 1.00 1 d .
C(78) C 0.9953(3) 0.8370(1) 0.2702(1) 0.0462(8) Uani 1.00 1 d .
C(79) C 0.9718(2) 0.76104(13) 0.26563(13) 0.0367(7) Uani 1.00 1 d .
C(80) C 1.1520(3) 0.5446(2) 0.3352(2) 0.0594(9) Uani 1.00 1 d .
H(1) H 0.6337 1.0657 0.2824 0.053 Uiso 1.00 1 c R
H(2) H 0.7931 1.0973 0.1734 0.060 Uiso 1.00 1 c R
H(3) H 0.5744 1.4755 0.1355 0.080 Uiso 1.00 1 c R
H(4) H 0.4137 1.4438 0.2440 0.064 Uiso 1.00 1 c R
H(5) H 0.9169 1.2493 0.0881 0.083 Uiso 1.00 1 c R
H(6) H 0.7994 1.2459 0.0328 0.083 Uiso 1.00 1 c R
H(7) H 0.7239 1.3788 0.0204 0.086 Uiso 1.00 1 c R
H(8) H 0.8415 1.3823 0.0756 0.086 Uiso 1.00 1 c R
H(9) H 0.3312 1.1406 0.2284 0.059 Uiso 1.00 1 c R
H(10) H 0.1266 1.0834 0.2212 0.076 Uiso 1.00 1 c R
H(11) H -0.0213 1.0519 0.3308 0.078 Uiso 1.00 1 c R
H(12) H 0.0479 1.0615 0.4504 0.068 Uiso 1.00 1 c R
H(13) H 0.4283 1.0658 0.6071 0.063 Uiso 1.00 1 c R
H(14) H 0.6716 1.0671 0.6191 0.072 Uiso 1.00 1 c R
H(15) H 0.8106 1.1184 0.5114 0.072 Uiso 1.00 1 c R
H(16) H 0.7079 1.1658 0.3895 0.059 Uiso 1.00 1 c R
H(17) H 0.9841 0.8841 -0.0139 0.047 Uiso 1.00 1 c R
H(18) H 0.8467 1.0155 -0.0553 0.050 Uiso 1.00 1 c R
H(19) H 0.4446 0.9394 0.2495 0.058 Uiso 1.00 1 c R
H(20) H 0.5968 0.8134 0.2966 0.053 Uiso 1.00 1 c R
H(21) H 0.6305 1.1272 0.0257 0.060 Uiso 1.00 1 c R
H(22) H 0.5385 1.0866 -0.0174 0.060 Uiso 1.00 1 c R
H(23) H 0.3969 1.0570 0.0882 0.060 Uiso 1.00 1 c R
H(24) H 0.4854 1.1004 0.1302 0.060 Uiso 1.00 1 c R
H(25) H 0.6887 0.8027 0.0328 0.052 Uiso 1.00 1 c R
H(26) H 0.5747 0.7278 -0.0296 0.065 Uiso 1.00 1 c R
H(27) H 0.6633 0.5909 -0.0177 0.074 Uiso 1.00 1 c R
H(28) H 0.8664 0.5302 0.0534 0.065 Uiso 1.00 1 c R
H(29) H 1.3084 0.5608 0.1329 0.059 Uiso 1.00 1 c R
H(30) H 1.4725 0.6464 0.1342 0.069 Uiso 1.00 1 c R
H(31) H 1.3958 0.7840 0.1258 0.066 Uiso 1.00 1 c R
H(32) H 1.1484 0.8343 0.1207 0.053 Uiso 1.00 1 c R
H(33) H 0.6007 0.7007 0.2181 0.056 Uiso 1.00 1 c R
H(34) H 0.5311 0.5726 0.2661 0.072 Uiso 1.00 1 c R
H(35) H 0.6941 0.4650 0.3335 0.078 Uiso 1.00 1 c R
H(36) H 0.9269 0.4828 0.3496 0.062 Uiso 1.00 1 c R
H(37) H 1.2563 0.6572 0.3611 0.062 Uiso 1.00 1 c R
H(38) H 1.2932 0.7863 0.3628 0.076 Uiso 1.00 1 c R
H(39) H 1.1277 0.9000 0.3086 0.072 Uiso 1.00 1 c R
H(40) H 0.9274 0.8833 0.2483 0.056 Uiso 1.00 1 c R
H(50) H 0.5983 1.3313 0.3794 0.092 Uiso 1.00 1 c R
H(51) H 0.2433 1.3098 0.2000 0.116 Uiso 1.00 1 c R
H(52) H 0.6353 1.3723 0.4900 0.180 Uiso 1.00 1 c R
H(53) H -0.0010 1.3125 0.1752 0.220 Uiso 1.00 1 c R
H(54) H 0.2336 1.3524 0.5617 0.172 Uiso 1.00 1 c R
H(55) H -0.1092 1.3119 0.3958 0.179 Uiso 1.00 1 c R
H(56) H 0.4500 1.3890 0.5764 0.269 Uiso 1.00 1 c R
H(57) H -0.1659 1.3211 0.2713 0.277 Uiso 1.00 1 c R
H(41) H 0.2093 1.0382 0.5761 0.097 Uiso 1.00 1 c R
H(45) H 0.2010 1.1259 0.5857 0.097 Uiso 1.00 1 c R
H(46) H 0.0879 1.1062 0.5371 0.097 Uiso 1.00 1 c R
H(59) H 0.0509 1.3345 0.5407 0.242 Uiso 1.00 1 c R
H(60) H -0.0539 1.3130 0.4886 0.242 Uiso 1.00 1 c R
H(58) H 0.0480 1.2443 0.5426 0.243 Uiso 1.00 1 c R
H(47) H 1.1317 0.4985 0.3204 0.068 Uiso 1.00 1 c R
H(48) H 1.2442 0.5560 0.3149 0.069 Uiso 1.00 1 c R
H(44) H 1.1506 0.5337 0.3903 0.068 Uiso 1.00 1 c R
H(42) H 1.1417 0.4919 0.1816 0.075 Uiso 1.00 1 c R
H(49) H 0.9890 0.4829 0.1614 0.075 Uiso 1.00 1 c R
H(43) H 1.1097 0.4918 0.0974 0.075 Uiso 1.00 1 c R
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)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(1) C(19) C(14) 119.1(2)
N(1) C(19) C(18) 122.1(2)
C(20) N(1) C(19) 118.9(2)
C(26) N(1) C(19) 119.8(2)
N(1) C(20) C(21) 121.0(2)
N(1) C(20) C(25) 119.4(2)
C(26) N(1) C(20) 118.8(2)
C(34) N(2) C(33) 119.7(3)
N(2) C(33) C(28) 119.6(3)
N(2) C(33) C(32) 122.6(4)
C(40) N(2) C(33) 119.7(4)
N(2) C(34) C(35) 122.2(5)
N(2) C(34) C(39) 120.8(3)
C(40) N(2) C(34) 119.1(4)
N(3) C(59) C(54) 119.7(2)
N(3) C(59) C(58) 121.0(2)
C(60) N(3) C(59) 118.0(2)
C(66) N(3) C(59) 119.5(2)
N(3) C(60) C(61) 121.0(2)
N(3) C(60) C(65) 119.6(2)
C(66) N(3) C(60) 120.8(2)
N(4) C(73) C(68) 119.8(2)
N(4) C(73) C(72) 121.1(2)
C(74) N(4) C(73) 118.9(2)
C(80) N(4) C(73) 120.0(2)
N(4) C(74) C(75) 120.6(2)
N(4) C(74) C(79) 119.9(2)
C(80) N(4) C(74) 119.5(2)
C(13) C(1) C(2) 133.0(2)
C(1) C(2) C(3) 121.2(2)
C(10) C(1) C(2) 117.2(2)
C(13) C(1) C(10) 109.7(2)
C(1) C(10) C(5) 121.4(2)
C(1) C(10) C(9) 117.4(2)
C(1) C(13) C(14) 113.0(2)
C(1) C(13) C(25) 112.2(2)
C(1) C(13) C(27) 101.4(1)
C(2) C(3) C(4) 121.0(2)
C(3) C(4) C(5) 117.1(2)
C(3) C(4) C(11) 136.2(2)
C(4) C(5) C(10) 122.2(2)
C(11) C(4) C(5) 106.7(2)
C(4) C(5) C(6) 116.0(2)
C(4) C(11) C(12) 105.3(2)
C(10) C(5) C(6) 121.7(2)
C(5) C(6) C(12) 106.7(2)
C(5) C(6) C(7) 117.7(2)
C(5) C(10) C(9) 121.2(2)
C(12) C(6) C(7) 135.6(3)
C(6) C(7) C(8) 120.3(2)
C(6) C(12) C(11) 105.1(2)
C(7) C(8) C(9) 121.3(2)
C(8) C(9) C(27) 132.2(2)
C(8) C(9) C(10) 117.8(2)
C(27) C(9) C(10) 110.0(2)
C(9) C(27) C(13) 101.3(2)
C(9) C(27) C(28) 111.9(2)
C(9) C(27) C(39) 111.6(2)
C(13) C(14) C(19) 119.0(2)
C(25) C(13) C(14) 109.3(2)
C(27) C(13) C(14) 110.1(2)
C(13) C(14) C(15) 122.1(2)
C(13) C(25) C(20) 119.2(2)
C(27) C(13) C(25) 110.6(2)
C(13) C(25) C(24) 122.2(2)
C(13) C(27) C(28) 112.5(2)
C(13) C(27) C(39) 109.7(2)
C(19) C(14) C(15) 118.7(2)
C(14) C(15) C(16) 121.9(2)
C(14) C(19) C(18) 118.8(3)
C(15) C(16) C(17) 118.9(3)
C(16) C(17) C(18) 120.8(3)
C(17) C(18) C(19) 120.6(3)
C(25) C(20) C(21) 119.6(2)
C(20) C(21) C(22) 120.4(2)
C(20) C(25) C(24) 118.6(2)
C(21) C(22) C(23) 120.7(3)
C(22) C(23) C(24) 119.5(3)
C(23) C(24) C(25) 121.3(2)
C(27) C(28) C(33) 121.2(3)
C(39) C(27) C(28) 109.6(2)
C(27) C(28) C(29) 120.6(2)
C(27) C(39) C(34) 119.3(3)
C(27) C(39) C(38) 120.4(3)
C(33) C(28) C(29) 118.2(3)
C(28) C(29) C(30) 121.4(4)
C(28) C(33) C(32) 117.8(4)
C(29) C(30) C(31) 120.0(7)
C(30) C(31) C(32) 120.6(8)
C(31) C(32) C(33) 121.9(6)
C(39) C(34) C(35) 117.0(5)
C(34) C(35) C(36) 118.7(6)
C(34) C(39) C(38) 120.1(3)
C(35) C(36) C(37) 125.8(8)
C(36) C(37) C(38) 117.6(8)
C(37) C(38) C(39) 120.6(4)
C(53) C(41) C(42) 133.6(2)
C(41) C(42) C(43) 120.9(2)
C(50) C(41) C(42) 117.6(2)
C(53) C(41) C(50) 107.7(2)
C(41) C(50) C(45) 121.4(2)
C(41) C(50) C(49) 116.5(2)
C(41) C(53) C(54) 108.3(2)
C(41) C(53) C(65) 116.1(2)
C(41) C(53) C(67) 101.2(2)
C(42) C(43) C(44) 120.9(2)
C(43) C(44) C(45) 117.2(2)
C(43) C(44) C(51) 136.2(2)
C(44) C(45) C(50) 122.0(2)
C(51) C(44) C(45) 106.6(2)
C(44) C(45) C(46) 115.9(2)
C(44) C(51) C(52) 105.3(2)
C(45) C(46) C(52) 106.7(2)
C(50) C(45) C(46) 122.0(2)
C(45) C(46) C(47) 116.8(2)
C(45) C(50) C(49) 122.0(2)
C(52) C(46) C(47) 136.4(2)
C(46) C(47) C(48) 121.3(2)
C(46) C(52) C(51) 105.5(2)
C(47) C(48) C(49) 121.0(2)
C(48) C(49) C(67) 135.1(2)
C(48) C(49) C(50) 116.8(2)
C(67) C(49) C(50) 107.9(2)
C(49) C(67) C(53) 100.4(1)
C(49) C(67) C(68) 115.4(2)
C(49) C(67) C(79) 110.5(2)
C(53) C(54) C(59) 118.9(2)
C(65) C(53) C(54) 108.7(2)
C(67) C(53) C(54) 111.0(2)
C(53) C(54) C(55) 122.9(2)
C(53) C(65) C(60) 119.3(2)
C(67) C(53) C(65) 111.3(2)
C(53) C(65) C(64) 121.6(2)
C(53) C(67) C(68) 113.2(2)
C(53) C(67) C(79) 107.7(2)
C(59) C(54) C(55) 118.2(2)
C(54) C(55) C(56) 122.1(2)
C(54) C(59) C(58) 119.3(2)
C(55) C(56) C(57) 119.4(2)
C(56) C(57) C(58) 120.0(3)
C(57) C(58) C(59) 121.0(2)
C(65) C(60) C(61) 119.3(2)
C(60) C(61) C(62) 120.4(3)
C(60) C(65) C(64) 119.0(2)
C(61) C(62) C(63) 120.9(2)
C(62) C(63) C(64) 118.9(3)
C(63) C(64) C(65) 121.5(2)
C(67) C(68) C(73) 120.2(2)
C(79) C(67) C(68) 109.2(2)
C(67) C(68) C(69) 121.1(2)
C(67) C(79) C(74) 119.2(2)
C(67) C(79) C(78) 122.7(2)
C(73) C(68) C(69) 118.7(2)
C(68) C(69) C(70) 121.4(2)
C(68) C(73) C(72) 119.2(2)
C(69) C(70) C(71) 119.5(3)
C(70) C(71) C(72) 120.6(3)
C(71) C(72) C(73) 120.8(2)
C(79) C(74) C(75) 119.6(2)
C(74) C(75) C(76) 120.4(2)
C(74) C(79) C(78) 117.9(2)
C(75) C(76) C(77) 120.9(3)
C(76) C(77) C(78) 118.8(3)
C(77) C(78) C(79) 122.3(2)
N(1) C(26) H(41) 109.4778
N(1) C(26) H(45) 109.4863
N(1) C(26) H(46) 109.4468
N(2) C(40) H(58) 109.4972
N(2) C(40) H(59) 109.4169
N(2) C(40) H(60) 109.4866
N(3) C(66) H(42) 109.7220
N(3) C(66) H(49) 109.1539
N(3) C(66) H(43) 109.5455
N(4) C(80) H(47) 109.4603
N(4) C(80) H(48) 109.4799
N(4) C(80) H(44) 109.4694
C(1) C(2) H(1) 118.8611
H(1) C(2) C(3) 119.9637
C(2) C(3) H(2) 120.1205
H(2) C(3) C(4) 118.8801
C(4) C(11) H(5) 109.4341
C(4) C(11) H(6) 111.5078
C(6) C(7) H(3) 119.6765
C(6) C(12) H(7) 110.3146
C(6) C(12) H(8) 110.2420
H(3) C(7) C(8) 120.0199
C(7) C(8) H(4) 120.2516
H(4) C(8) C(9) 118.4045
H(5) C(11) C(12) 109.2021
H(6) C(11) C(12) 111.8002
C(11) C(12) H(7) 109.4967
C(11) C(12) H(8) 112.1114
H(6) C(11) H(5) 109.4572
H(8) C(12) H(7) 109.4657
C(14) C(15) H(9) 118.9462
H(9) C(15) C(16) 119.1015
C(15) C(16) H(10) 120.7797
H(10) C(16) C(17) 120.3030
C(16) C(17) H(11) 119.6466
C(17) C(18) H(12) 120.2539
H(11) C(17) C(18) 119.5431
H(12) C(18) C(19) 119.1158
C(20) C(21) H(13) 119.5452
H(13) C(21) C(22) 120.0710
C(21) C(22) H(14) 120.5598
H(14) C(22) C(23) 118.7727
C(22) C(23) H(15) 120.6447
C(23) C(24) H(16) 120.1683
H(15) C(23) C(24) 119.8786
H(16) C(24) C(25) 118.5241
H(45) C(26) H(41) 109.4710
H(46) C(26) H(41) 109.4701
H(46) C(26) H(45) 109.4753
C(28) C(29) H(50) 119.1564
H(50) C(29) C(30) 119.4324
C(29) C(30) H(52) 119.9366
H(52) C(30) C(31) 120.0258
C(30) C(31) H(56) 119.8758
C(31) C(32) H(54) 121.3966
H(56) C(31) C(32) 119.4906
H(54) C(32) C(33) 116.7251
C(34) C(35) H(55) 118.3793
H(55) C(35) C(36) 122.8808
C(35) C(36) H(57) 116.6150
H(57) C(36) C(37) 117.5810
C(36) C(37) H(53) 121.8625
C(37) C(38) H(51) 119.7240
H(53) C(37) C(38) 120.5194
H(51) C(38) C(39) 119.6981
H(58) C(40) H(59) 109.4742
H(60) C(40) H(59) 109.4769
H(58) C(40) H(60) 109.4755
C(41) C(42) H(17) 119.0986
H(17) C(42) C(43) 119.9747
C(42) C(43) H(18) 119.3337
H(18) C(43) C(44) 119.7984
C(44) C(51) H(21) 110.7637
C(44) C(51) H(22) 110.3455
C(46) C(47) H(19) 119.5884
C(46) C(52) H(24) 110.6074
C(46) C(52) H(23) 110.0631
H(19) C(47) C(48) 119.0967
C(47) C(48) H(20) 120.4299
H(20) C(48) C(49) 118.5744
C(51) C(52) H(24) 110.5849
H(21) C(51) C(52) 110.4852
H(22) C(51) C(52) 110.4501
C(51) C(52) H(23) 110.5851
H(22) C(51) H(21) 109.4589
H(24) C(52) H(23) 109.4642
C(54) C(55) H(25) 118.7293
H(25) C(55) C(56) 119.1476
C(55) C(56) H(26) 121.2042
H(26) C(56) C(57) 119.4326
C(56) C(57) H(27) 120.2793
C(57) C(58) H(28) 119.3986
H(27) C(57) C(58) 119.7630
H(28) C(58) C(59) 119.6196
C(60) C(61) H(29) 119.2548
H(29) C(61) C(62) 120.3625
C(61) C(62) H(30) 119.2329
H(30) C(62) C(63) 119.8090
C(62) C(63) H(31) 119.9878
C(63) C(64) H(32) 120.1930
H(31) C(63) C(64) 121.1323
H(32) C(64) C(65) 118.2743
H(49) C(66) H(42) 109.4739
H(43) C(66) H(42) 109.4678
H(43) C(66) H(49) 109.4636
C(68) C(69) H(33) 118.9218
H(33) C(69) C(70) 119.6993
C(69) C(70) H(34) 120.4933
H(34) C(70) C(71) 120.0248
C(70) C(71) H(35) 120.0231
C(71) C(72) H(36) 119.9485
H(35) C(71) C(72) 119.4034
H(36) C(72) C(73) 119.2977
C(74) C(75) H(37) 119.3954
H(37) C(75) C(76) 120.2141
C(75) C(76) H(38) 119.1929
H(38) C(76) C(77) 119.9145
C(76) C(77) H(39) 120.0331
C(77) C(78) H(40) 118.8726
H(39) C(77) C(78) 121.1869
H(40) C(78) C(79) 118.7762
H(48) C(80) H(47) 109.4739
H(44) C(80) H(47) 109.4715
H(44) C(80) H(48) 109.4723
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(19) 1.388(4)
N(1) C(20) 1.398(3)
N(1) C(26) 1.453(4)
N(2) C(33) 1.383(6)
N(2) C(34) 1.357(7)
N(2) C(40) 1.466(7)
N(3) C(59) 1.393(3)
N(3) C(60) 1.395(3)
N(3) C(66) 1.447(3)
N(4) C(73) 1.392(3)
N(4) C(74) 1.398(3)
N(4) C(80) 1.452(3)
C(1) C(2) 1.378(3)
C(1) C(10) 1.389(3)
C(1) C(13) 1.523(3)
C(2) C(3) 1.424(3)
C(3) C(4) 1.370(3)
C(4) C(5) 1.392(4)
C(4) C(11) 1.519(4)
C(5) C(6) 1.400(4)
C(5) C(10) 1.378(3)
C(6) C(7) 1.373(4)
C(6) C(12) 1.519(4)
C(7) C(8) 1.423(4)
C(8) C(9) 1.376(3)
C(9) C(10) 1.386(3)
C(9) C(27) 1.519(3)
C(11) C(12) 1.570(4)
C(13) C(14) 1.507(3)
C(13) C(25) 1.504(3)
C(13) C(27) 1.772(3)
C(14) C(15) 1.383(4)
C(14) C(19) 1.400(3)
C(15) C(16) 1.388(4)
C(16) C(17) 1.367(4)
C(17) C(18) 1.375(5)
C(18) C(19) 1.403(4)
C(20) C(21) 1.395(3)
C(20) C(25) 1.392(3)
C(21) C(22) 1.367(4)
C(22) C(23) 1.369(4)
C(23) C(24) 1.380(4)
C(24) C(25) 1.387(3)
C(27) C(28) 1.500(4)
C(27) C(39) 1.505(3)
C(28) C(29) 1.381(4)
C(28) C(33) 1.381(4)
C(29) C(30) 1.383(7)
C(30) C(31) 1.33(1)
C(31) C(32) 1.32(1)
C(32) C(33) 1.424(7)
C(34) C(35) 1.440(6)
C(34) C(39) 1.402(6)
C(35) C(36) 1.33(2)
C(36) C(37) 1.31(1)
C(37) C(38) 1.414(7)
C(38) C(39) 1.375(5)
C(41) C(42) 1.373(3)
C(41) C(50) 1.391(3)
C(41) C(53) 1.524(3)
C(42) C(43) 1.433(3)
C(43) C(44) 1.371(3)
C(44) C(45) 1.397(3)
C(44) C(51) 1.521(3)
C(45) C(46) 1.395(3)
C(45) C(50) 1.378(3)
C(46) C(47) 1.372(3)
C(46) C(52) 1.519(3)
C(47) C(48) 1.435(3)
C(48) C(49) 1.375(3)
C(49) C(50) 1.396(3)
C(49) C(67) 1.531(3)
C(51) C(52) 1.560(3)
C(53) C(54) 1.527(4)
C(53) C(65) 1.509(3)
C(53) C(67) 1.712(3)
C(54) C(55) 1.390(3)
C(54) C(59) 1.399(3)
C(55) C(56) 1.377(4)
C(56) C(57) 1.379(4)
C(57) C(58) 1.376(4)
C(58) C(59) 1.397(4)
C(60) C(61) 1.394(3)
C(60) C(65) 1.398(3)
C(61) C(62) 1.371(4)
C(62) C(63) 1.381(4)
C(63) C(64) 1.381(3)
C(64) C(65) 1.387(4)
C(67) C(68) 1.509(3)
C(67) C(79) 1.518(3)
C(68) C(69) 1.390(3)
C(68) C(73) 1.406(3)
C(69) C(70) 1.384(4)
C(70) C(71) 1.372(3)
C(71) C(72) 1.376(4)
C(72) C(73) 1.394(3)
C(74) C(75) 1.395(4)
C(74) C(79) 1.411(3)
C(75) C(76) 1.374(4)
C(76) C(77) 1.378(3)
C(77) C(78) 1.381(4)
C(78) C(79) 1.386(4)
C(2) H(1) 0.9500
C(3) H(2) 0.9500
C(7) H(3) 0.9500
C(8) H(4) 0.9500
C(11) H(5) 0.9500
C(11) H(6) 0.9499
C(12) H(7) 0.9500
C(12) H(8) 0.9501
C(15) H(9) 0.9500
C(16) H(10) 0.9500
C(17) H(11) 0.9499
C(18) H(12) 0.9501
C(21) H(13) 0.9500
C(22) H(14) 0.9500
C(23) H(15) 0.9500
C(24) H(16) 0.9500
C(26) H(41) 0.9499
C(26) H(45) 0.9499
C(26) H(46) 0.9500
C(29) H(50) 0.9500
C(30) H(52) 0.9500
C(31) H(56) 0.9501
C(32) H(54) 0.9500
C(35) H(55) 0.9500
C(36) H(57) 0.9500
C(37) H(53) 0.9500
C(38) H(51) 0.9500
C(40) H(59) 0.9500
C(40) H(60) 0.9501
C(40) H(58) 0.9499
C(42) H(17) 0.9500
C(43) H(18) 0.9500
C(47) H(19) 0.9499
C(48) H(20) 0.9500
C(51) H(21) 0.9501
C(51) H(22) 0.9499
C(52) H(23) 0.9500
C(52) H(24) 0.9500
C(55) H(25) 0.9500
C(56) H(26) 0.9499
C(57) H(27) 0.9499
C(58) H(28) 0.9501
C(61) H(29) 0.9500
C(62) H(30) 0.9500
C(63) H(31) 0.9499
C(64) H(32) 0.9500
C(66) H(42) 0.9499
C(66) H(49) 0.9501
C(66) H(43) 0.9500
C(69) H(33) 0.9499
C(70) H(34) 0.9501
C(71) H(35) 0.9500
C(72) H(36) 0.9500
C(75) H(37) 0.9500
C(76) H(38) 0.9500
C(77) H(39) 0.9499
C(78) H(40) 0.9500
C(80) H(47) 0.9501
C(80) H(48) 0.9500
C(80) H(44) 0.9499
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
N(1) N(2) 3.182(4) .
N(1) C(13) 2.814(3) .
N(1) C(14) 2.403(3) .
N(1) C(18) 2.443(4) .
N(1) C(21) 2.431(4) .
N(1) C(25) 2.409(3) .
N(1) C(27) 3.595(3) .
N(1) C(33) 3.497(4) .
N(1) C(34) 3.515(4) .
N(2) C(19) 3.515(5) .
N(2) C(26) 3.553(4) .
N(2) C(27) 2.842(5) .
N(2) C(28) 2.389(5) .
N(2) C(32) 2.463(8) .
N(2) C(35) 2.449(8) .
N(2) C(39) 2.399(6) .
N(3) N(4) 3.324(3) .
N(3) C(53) 2.831(3) .
N(3) C(54) 2.414(3) .
N(3) C(58) 2.428(4) .
N(3) C(61) 2.428(3) .
N(3) C(65) 2.414(3) .
N(3) C(67) 3.600(3) .
N(3) C(68) 3.342(3) .
N(3) C(73) 3.190(3) .
N(4) C(60) 3.142(3) .
N(4) C(65) 3.349(3) .
N(4) C(67) 2.858(2) .
N(4) C(68) 2.421(3) .
N(4) C(72) 2.426(3) .
N(4) C(75) 2.426(4) .
N(4) C(79) 2.431(3) .
C(1) C(3) 2.442(3) .
C(1) C(4) 2.843(3) .
C(1) C(5) 2.413(3) .
C(1) C(9) 2.372(3) .
C(1) C(14) 2.527(3) .
C(1) C(15) 2.894(3) .
C(1) C(24) 2.878(4) .
C(1) C(25) 2.513(3) .
C(1) C(27) 2.554(3) .
C(1) C(39) 3.559(3) .
C(2) C(4) 2.432(3) .
C(2) C(5) 2.737(3) .
C(2) C(10) 2.362(3) .
C(2) C(13) 2.662(3) .
C(2) C(14) 3.318(3) .
C(2) C(15) 3.394(3) .
C(2) C(24) 3.341(4) .
C(2) C(25) 3.284(3) .
C(2) C(52) 3.581(4) .
C(3) C(5) 2.356(3) .
C(3) C(10) 2.750(3) .
C(3) C(11) 2.682(4) .
C(3) C(52) 3.469(4) .
C(4) C(6) 2.369(4) .
C(4) C(10) 2.425(3) .
C(4) C(12) 2.456(4) .
C(5) C(7) 2.373(4) .
C(5) C(8) 2.741(4) .
C(5) C(9) 2.407(3) .
C(5) C(11) 2.337(4) .
C(5) C(12) 2.343(4) .
C(6) C(8) 2.425(4) .
C(6) C(9) 2.831(3) .
C(6) C(10) 2.426(3) .
C(6) C(11) 2.453(4) .
C(7) C(9) 2.439(3) .
C(7) C(10) 2.762(3) .
C(7) C(12) 2.678(4) .
C(8) C(10) 2.365(3) .
C(8) C(27) 2.646(3) .
C(8) C(28) 3.228(3) .
C(8) C(29) 3.314(4) .
C(8) C(38) 3.452(5) .
C(8) C(39) 3.293(4) .
C(9) C(13) 2.550(3) .
C(9) C(25) 3.575(3) .
C(9) C(28) 2.502(3) .
C(9) C(29) 2.864(4) .
C(9) C(38) 2.862(4) .
C(9) C(39) 2.501(3) .
C(10) C(13) 2.383(3) .
C(10) C(14) 3.477(3) .
C(10) C(25) 3.437(3) .
C(10) C(27) 2.381(3) .
C(10) C(28) 3.490(4) .
C(10) C(38) 3.514(4) .
C(10) C(39) 3.400(3) .
C(13) C(15) 2.530(4) .
C(13) C(19) 2.505(3) .
C(13) C(20) 2.499(3) .
C(13) C(24) 2.532(3) .
C(13) C(28) 2.725(4) .
C(13) C(29) 3.445(4) .
C(13) C(33) 3.591(4) .
C(13) C(34) 3.527(4) .
C(13) C(38) 3.357(4) .
C(13) C(39) 2.685(3) .
C(14) C(16) 2.423(4) .
C(14) C(17) 2.780(4) .
C(14) C(18) 2.413(3) .
C(14) C(20) 2.790(3) .
C(14) C(25) 2.457(3) .
C(14) C(27) 2.693(3) .
C(14) C(34) 3.378(4) .
C(14) C(38) 3.190(3) .
C(14) C(39) 2.802(3) .
C(15) C(17) 2.373(4) .
C(15) C(18) 2.743(4) .
C(15) C(19) 2.394(4) .
C(15) C(27) 3.497(4) .
C(15) C(38) 3.066(4) .
C(15) C(39) 3.287(4) .
C(16) C(18) 2.385(4) .
C(16) C(19) 2.791(4) .
C(17) C(19) 2.414(4) .
C(18) C(26) 2.858(5) .
C(19) C(20) 2.400(4) .
C(19) C(25) 2.810(3) .
C(19) C(26) 2.457(4) .
C(19) C(27) 3.433(3) .
C(19) C(34) 3.293(4) .
C(19) C(39) 3.311(3) .
C(20) C(22) 2.396(4) .
C(20) C(23) 2.770(4) .
C(20) C(24) 2.389(3) .
C(20) C(26) 2.454(4) .
C(20) C(27) 3.466(3) .
C(20) C(28) 3.353(3) .
C(20) C(33) 3.492(4) .
C(21) C(23) 2.377(4) .
C(21) C(24) 2.745(4) .
C(21) C(25) 2.409(3) .
C(21) C(26) 2.826(4) .
C(22) C(24) 2.374(4) .
C(22) C(25) 2.774(4) .
C(23) C(25) 2.412(4) .
C(24) C(27) 3.500(3) .
C(24) C(28) 3.435(3) .
C(24) C(29) 3.233(4) .
C(25) C(27) 2.698(3) .
C(25) C(28) 2.876(3) .
C(25) C(29) 3.260(4) .
C(25) C(33) 3.561(4) .
C(26) C(40) 3.459(5) .
C(27) C(29) 2.503(4) .
C(27) C(33) 2.511(4) .
C(27) C(34) 2.509(4) .
C(27) C(38) 2.501(4) .
C(28) C(30) 2.411(7) .
C(28) C(31) 2.77(1) .
C(28) C(32) 2.401(6) .
C(28) C(34) 2.778(4) .
C(28) C(39) 2.455(4) .
C(29) C(31) 2.349(9) .
C(29) C(32) 2.697(7) .
C(29) C(33) 2.370(5) .
C(30) C(32) 2.305(9) .
C(30) C(33) 2.755(8) .
C(31) C(33) 2.40(1) .
C(32) C(40) 2.885(9) .
C(33) C(34) 2.369(6) .
C(33) C(39) 2.790(5) .
C(33) C(40) 2.464(6) .
C(34) C(36) 2.39(1) .
C(34) C(37) 2.80(1) .
C(34) C(38) 2.406(7) .
C(34) C(40) 2.434(8) .
C(35) C(37) 2.35(1) .
C(35) C(38) 2.748(7) .
C(35) C(39) 2.424(5) .
C(35) C(40) 2.84(1) .
C(35) C(72) 3.594(5) 46501
C(36) C(38) 2.33(1) .
C(36) C(39) 2.72(1) .
C(37) C(39) 2.423(8) .
C(37) C(66) 3.394(6) 46501
C(38) C(66) 3.439(3) 46501
C(41) C(43) 2.442(3) .
C(41) C(44) 2.843(3) .
C(41) C(45) 2.414(3) .
C(41) C(49) 2.370(3) .
C(41) C(54) 2.473(3) .
C(41) C(55) 2.809(4) .
C(41) C(64) 2.973(3) .
C(41) C(65) 2.574(3) .
C(41) C(67) 2.504(3) .
C(41) C(78) 3.442(4) .
C(41) C(79) 3.248(3) .
C(42) C(44) 2.439(3) .
C(42) C(45) 2.745(3) .
C(42) C(50) 2.364(3) .
C(42) C(53) 2.663(3) .
C(42) C(54) 3.292(3) .
C(42) C(55) 3.334(3) .
C(42) C(64) 3.391(3) .
C(42) C(65) 3.315(3) .
C(43) C(45) 2.363(3) .
C(43) C(50) 2.754(3) .
C(43) C(51) 2.684(3) .
C(44) C(46) 2.367(3) .
C(44) C(50) 2.427(3) .
C(44) C(52) 2.449(3) .
C(45) C(47) 2.357(3) .
C(45) C(48) 2.748(3) .
C(45) C(49) 2.426(3) .
C(45) C(51) 2.341(3) .
C(45) C(52) 2.338(3) .
C(46) C(48) 2.448(3) .
C(46) C(49) 2.857(3) .
C(46) C(50) 2.425(3) .
C(46) C(51) 2.450(3) .
C(47) C(49) 2.446(3) .
C(47) C(50) 2.744(3) .
C(47) C(52) 2.685(3) .
C(48) C(50) 2.361(3) .
C(48) C(67) 2.687(3) .
C(48) C(68) 3.288(3) .
C(48) C(69) 3.275(4) .
C(48) C(78) 3.589(3) .
C(48) C(79) 3.432(3) .
C(49) C(53) 2.495(3) .
C(49) C(54) 3.286(3) .
C(49) C(55) 3.561(4) .
C(49) C(68) 2.570(3) .
C(49) C(69) 2.948(3) .
C(49) C(78) 2.866(3) .
C(49) C(79) 2.505(3) .
C(50) C(53) 2.355(3) .
C(50) C(54) 3.187(3) .
C(50) C(55) 3.245(4) .
C(50) C(67) 2.368(3) .
C(50) C(78) 3.236(3) .
C(50) C(79) 3.200(3) .
C(53) C(55) 2.563(3) .
C(53) C(59) 2.521(4) .
C(53) C(60) 2.509(3) .
C(53) C(64) 2.528(3) .
C(53) C(68) 2.690(3) .
C(53) C(69) 3.499(3) .
C(53) C(73) 3.502(3) .
C(53) C(74) 3.402(3) .
C(53) C(78) 3.383(4) .
C(53) C(79) 2.610(3) .
C(54) C(56) 2.421(4) .
C(54) C(57) 2.792(4) .
C(54) C(58) 2.414(4) .
C(54) C(60) 2.803(3) .
C(54) C(65) 2.467(3) .
C(54) C(67) 2.671(3) .
C(54) C(68) 2.962(3) .
C(54) C(69) 3.260(3) .
C(55) C(57) 2.379(4) .
C(55) C(58) 2.741(3) .
C(55) C(59) 2.393(3) .
C(55) C(67) 3.514(3) .
C(56) C(58) 2.385(3) .
C(56) C(59) 2.784(3) .
C(56) C(62) 3.448(4) 45501
C(57) C(59) 2.414(4) .
C(58) C(66) 2.843(4) .
C(59) C(60) 2.389(4) .
C(59) C(65) 2.800(4) .
C(59) C(66) 2.453(3) .
C(59) C(67) 3.455(4) .
C(59) C(68) 3.243(3) .
C(59) C(69) 3.538(3) .
C(60) C(62) 2.400(4) .
C(60) C(63) 2.786(4) .
C(60) C(64) 2.399(4) .
C(60) C(66) 2.471(4) .
C(60) C(67) 3.442(3) .
C(60) C(73) 3.520(3) .
C(60) C(74) 3.420(4) .
C(61) C(63) 2.394(4) .
C(61) C(64) 2.752(4) .
C(61) C(65) 2.409(3) .
C(61) C(66) 2.869(4) .
C(62) C(56) 3.448(4) 65501
C(62) C(64) 2.377(4) .
C(62) C(65) 2.772(3) .
C(62) C(69) 3.506(4) 65501
C(62) C(70) 3.480(4) 65501
C(63) C(65) 2.415(3) .
C(64) C(67) 3.458(3) .
C(64) C(74) 3.345(3) .
C(64) C(78) 3.337(3) .
C(64) C(79) 3.099(3) .
C(65) C(67) 2.661(3) .
C(65) C(68) 3.454(3) .
C(65) C(74) 3.098(3) .
C(65) C(78) 3.576(4) .
C(65) C(79) 2.835(3) .
C(66) C(37) 3.394(6) 64501
C(66) C(38) 3.439(3) 64501
C(67) C(69) 2.525(3) .
C(67) C(73) 2.527(3) .
C(67) C(74) 2.526(3) .
C(67) C(78) 2.550(4) .
C(68) C(70) 2.419(4) .
C(68) C(71) 2.782(4) .
C(68) C(72) 2.414(3) .
C(68) C(74) 2.815(3) .
C(68) C(79) 2.467(3) .
C(69) C(62) 3.506(4) 45501
C(69) C(71) 2.380(3) .
C(69) C(72) 2.752(3) .
C(69) C(73) 2.405(3) .
C(70) C(62) 3.480(4) 45501
C(70) C(72) 2.386(4) .
C(70) C(73) 2.786(4) .
C(71) C(73) 2.407(4) .
C(72) C(35) 3.594(5) 64501
C(72) C(80) 2.846(4) .
C(73) C(74) 2.403(4) .
C(73) C(79) 2.809(3) .
C(73) C(80) 2.464(3) .
C(74) C(76) 2.403(4) .
C(74) C(77) 2.788(4) .
C(74) C(78) 2.397(3) .
C(74) C(80) 2.462(3) .
C(75) C(77) 2.395(4) .
C(75) C(78) 2.749(3) .
C(75) C(79) 2.424(3) .
C(75) C(80) 2.827(4) .
C(76) C(78) 2.375(4) .
C(76) C(79) 2.787(4) .
C(77) C(79) 2.425(4) .
N(1) H(12) 2.6263 .
N(1) H(13) 2.6102 .
N(1) H(41) 1.9831 .
N(1) H(45) 1.9832 .
N(1) H(46) 1.9828 .
N(1) H(58) 3.1868 .
N(2) H(36) 3.5502 46501
N(2) H(54) 2.6165 .
N(2) H(55) 2.6330 .
N(2) H(45) 3.3659 .
N(2) H(46) 3.4710 .
N(2) H(59) 1.9941 .
N(2) H(60) 1.9949 .
N(2) H(58) 1.9949 .
N(2) H(47) 3.5298 46501
N(3) H(28) 2.6108 .
N(3) H(29) 2.6036 .
N(3) H(47) 3.5863 .
N(3) H(42) 1.9813 .
N(3) H(49) 1.9749 .
N(3) H(43) 1.9793 .
N(4) H(36) 2.6025 .
N(4) H(37) 2.5998 .
N(4) H(47) 1.9828 .
N(4) H(48) 1.9829 .
N(4) H(44) 1.9828 .
N(4) H(42) 3.3943 .
C(1) H(1) 2.0166 .
C(1) H(2) 3.2924 .
C(1) H(9) 2.5293 .
C(1) H(16) 2.5157 .
C(1) H(24) 3.4179 .
C(1) H(51) 3.4323 .
C(2) H(2) 2.0710 .
C(2) H(9) 2.8883 .
C(2) H(11) 3.5007 65501
C(2) H(16) 2.8617 .
C(2) H(24) 2.8389 .
C(3) H(1) 2.0694 .
C(3) H(5) 2.9710 .
C(3) H(6) 3.0062 .
C(3) H(11) 3.4371 65501
C(3) H(21) 3.1929 .
C(3) H(24) 2.8518 .
C(4) H(1) 3.2820 .
C(4) H(2) 2.0092 .
C(4) H(5) 2.0423 .
C(4) H(6) 2.0660 .
C(4) H(7) 3.0847 .
C(4) H(8) 3.0905 .
C(4) H(21) 3.2911 .
C(4) H(24) 3.4364 .
C(4) H(53) 3.3204 65501
C(4) H(57) 3.4100 65501
C(5) H(2) 3.2180 .
C(5) H(3) 3.2379 .
C(5) H(5) 2.9625 .
C(5) H(6) 2.9722 .
C(5) H(7) 2.9654 .
C(5) H(8) 2.9784 .
C(5) H(53) 3.5193 65501
C(5) H(57) 2.8868 65501
C(6) H(3) 2.0199 .
C(6) H(4) 3.2792 .
C(6) H(5) 3.0720 .
C(6) H(6) 3.0939 .
C(6) H(7) 2.0520 .
C(6) H(8) 2.0512 .
C(6) H(53) 3.3245 65501
C(6) H(57) 2.9522 65501
C(7) H(4) 2.0709 .
C(7) H(7) 2.9985 .
C(7) H(8) 2.9609 .
C(7) H(29) 3.1139 46501
C(7) H(34) 3.5531 56501
C(7) H(57) 3.2481 65501
C(8) H(3) 2.0685 .
C(8) H(29) 3.0514 46501
C(8) H(34) 3.3377 56501
C(8) H(35) 3.3970 56501
C(8) H(50) 2.9161 .
C(8) H(51) 3.0232 .
C(8) H(57) 3.5133 65501
C(8) H(42) 3.3110 46501
C(9) H(3) 3.2891 .
C(9) H(4) 2.0095 .
C(9) H(50) 2.5283 .
C(9) H(51) 2.5133 .
C(9) H(57) 3.5045 65501
C(10) H(1) 3.2223 .
C(10) H(4) 3.2208 .
C(10) H(9) 3.2055 .
C(10) H(16) 3.1013 .
C(10) H(50) 3.1487 .
C(10) H(51) 2.9518 .
C(10) H(57) 3.1743 65501
C(11) H(2) 2.9340 .
C(11) H(7) 2.0884 .
C(11) H(8) 2.1187 .
C(11) H(21) 3.4730 .
C(11) H(53) 2.9006 65501
C(12) H(3) 2.9382 .
C(12) H(5) 2.0849 .
C(12) H(6) 2.1150 .
C(12) H(28) 3.2537 56501
C(12) H(53) 2.8733 65501
C(12) H(57) 3.5696 65501
C(13) H(1) 2.8905 .
C(13) H(9) 2.6842 .
C(13) H(16) 2.6786 .
C(13) H(50) 3.4175 .
C(13) H(51) 3.3835 .
C(14) H(1) 3.2736 .
C(14) H(9) 2.0217 .
C(14) H(10) 3.2782 .
C(14) H(12) 3.2687 .
C(14) H(51) 3.4048 .
C(15) H(1) 3.3787 .
C(15) H(10) 2.0439 .
C(15) H(11) 3.2323 .
C(15) H(19) 3.4401 .
C(15) H(24) 3.2037 .
C(15) H(51) 3.0968 .
C(16) H(9) 2.0274 .
C(16) H(11) 2.0141 .
C(16) H(12) 3.2408 .
C(16) H(19) 3.5502 .
C(16) H(39) 3.2397 45501
C(17) H(9) 3.2266 .
C(17) H(10) 2.0206 .
C(17) H(12) 2.0276 .
C(17) H(39) 3.0497 45501
C(18) H(10) 3.2416 .
C(18) H(11) 2.0205 .
C(18) H(15) 3.3327 45501
C(18) H(41) 3.1366 .
C(18) H(46) 2.5125 .
C(19) H(9) 3.2505 .
C(19) H(11) 3.2685 .
C(19) H(12) 2.0421 .
C(19) H(41) 2.8841 .
C(19) H(45) 3.1871 .
C(19) H(46) 2.5330 .
C(20) H(13) 2.0383 .
C(20) H(14) 3.2581 .
C(20) H(16) 3.2428 .
C(20) H(41) 2.7514 .
C(20) H(45) 2.6123 .
C(20) H(46) 3.2282 .
C(21) H(14) 2.0227 .
C(21) H(15) 3.2363 .
C(21) H(41) 2.8403 .
C(21) H(45) 2.6855 .
C(22) H(13) 2.0179 .
C(22) H(15) 2.0251 .
C(22) H(16) 3.2338 .
C(23) H(12) 3.3177 65501
C(23) H(13) 3.2331 .
C(23) H(14) 2.0068 .
C(23) H(16) 2.0311 .
C(23) H(46) 3.5982 65501
C(24) H(1) 3.3548 .
C(24) H(14) 3.2268 .
C(24) H(15) 2.0283 .
C(24) H(50) 3.0612 .
C(25) H(1) 3.2529 .
C(25) H(13) 3.2647 .
C(25) H(15) 3.2649 .
C(25) H(16) 2.0209 .
C(25) H(50) 3.3387 .
C(26) H(12) 2.5192 .
C(26) H(13) 2.4815 .
C(26) H(15) 3.5953 45501
C(26) H(58) 2.6603 .
C(27) H(4) 2.8615 .
C(27) H(9) 3.5731 .
C(27) H(16) 3.5368 .
C(27) H(50) 2.6481 .
C(27) H(51) 2.6560 .
C(28) H(4) 3.1458 .
C(28) H(50) 2.0223 .
C(28) H(52) 3.2630 .
C(28) H(54) 3.2418 .
C(29) H(4) 3.2869 .
C(29) H(16) 3.2737 .
C(29) H(35) 2.9988 56501
C(29) H(52) 2.0311 .
C(29) H(55) 3.4420 65501
C(29) H(56) 3.2097 .
C(30) H(35) 3.1764 56501
C(30) H(50) 2.0262 .
C(30) H(54) 3.1700 .
C(30) H(55) 3.5802 65501
C(30) H(56) 1.9816 .
C(31) H(50) 3.1992 .
C(31) H(52) 1.9830 .
C(31) H(54) 1.9915 .
C(32) H(52) 3.1608 .
C(32) H(56) 1.9734 .
C(32) H(59) 2.4875 .
C(32) H(58) 3.2466 .
C(33) H(50) 3.2284 .
C(33) H(54) 2.0366 .
C(33) H(56) 3.2581 .
C(33) H(59) 2.5421 .
C(33) H(60) 3.1928 .
C(33) H(58) 2.8886 .
C(33) H(47) 3.5355 46501
C(33) H(44) 3.5701 46501
C(34) H(36) 3.1876 46501
C(34) H(51) 3.2628 .
C(34) H(55) 2.0681 .
C(34) H(57) 3.2367 .
C(34) H(59) 3.1146 .
C(34) H(60) 2.4764 .
C(34) H(58) 2.9464 .
C(34) H(47) 3.2521 46501
C(35) H(35) 3.3111 46501
C(35) H(36) 2.8967 46501
C(35) H(50) 3.4054 45501
C(35) H(53) 3.2027 .
C(35) H(57) 1.9546 .
C(35) H(59) 3.5907 .
C(35) H(60) 2.3686 .
C(35) H(58) 3.3345 .
C(36) H(35) 3.3854 46501
C(36) H(36) 3.3781 46501
C(36) H(50) 3.4920 45501
C(36) H(51) 3.1812 .
C(36) H(53) 1.9785 .
C(36) H(55) 2.0152 .
C(36) H(49) 3.2130 46501
C(37) H(5) 3.2187 45501
C(37) H(8) 3.1488 45501
C(37) H(51) 2.0578 .
C(37) H(55) 3.2056 .
C(37) H(57) 1.9374 .
C(37) H(42) 3.3316 46501
C(37) H(49) 2.8324 46501
C(37) H(43) 3.5032 46501
C(38) H(4) 3.5316 .
C(38) H(9) 3.0778 .
C(38) H(53) 2.0656 .
C(38) H(57) 3.1858 .
C(38) H(42) 3.0335 46501
C(38) H(49) 3.2336 46501
C(38) H(43) 3.5051 46501
C(39) H(4) 3.2661 .
C(39) H(9) 3.5138 .
C(39) H(51) 2.0220 .
C(39) H(53) 3.2779 .
C(39) H(55) 3.2773 .
C(39) H(47) 3.3585 46501
C(39) H(42) 3.4953 46501
C(40) H(54) 2.5183 .
C(40) H(55) 2.4936 .
C(40) H(45) 3.1068 .
C(40) H(46) 3.1757 .
C(41) H(17) 2.0140 .
C(41) H(18) 3.2872 .
C(41) H(25) 2.4379 .
C(41) H(32) 2.6189 .
C(41) H(40) 3.1332 .
C(42) H(18) 2.0714 .
C(42) H(25) 2.8372 .
C(42) H(32) 2.9150 .
C(43) H(17) 2.0777 .
C(43) H(21) 3.0155 .
C(43) H(22) 2.9688 .
C(43) H(25) 3.3931 .
C(44) H(2) 3.4194 .
C(44) H(17) 3.2890 .
C(44) H(18) 2.0192 .
C(44) H(21) 2.0592 .
C(44) H(22) 2.0543 .
C(44) H(23) 3.0649 .
C(44) H(24) 3.0943 .
C(44) H(25) 3.5540 .
C(45) H(2) 3.3470 .
C(45) H(18) 3.2296 .
C(45) H(19) 3.2237 .
C(45) H(21) 2.9623 .
C(45) H(22) 2.9811 .
C(45) H(23) 2.9567 .
C(45) H(24) 2.9784 .
C(45) H(25) 3.1994 .
C(45) H(40) 3.3686 .
C(46) H(1) 3.2749 .
C(46) H(2) 3.3698 .
C(46) H(19) 2.0181 .
C(46) H(20) 3.2981 .
C(46) H(21) 3.0699 .
C(46) H(22) 3.0913 .
C(46) H(23) 2.0493 .
C(46) H(24) 2.0555 .
C(47) H(1) 3.2392 .
C(47) H(20) 2.0841 .
C(47) H(23) 2.9796 .
C(47) H(24) 3.0020 .
C(48) H(19) 2.0709 .
C(48) H(31) 3.5948 45501
C(48) H(33) 2.7523 .
C(48) H(40) 3.0909 .
C(49) H(19) 3.2890 .
C(49) H(20) 2.0103 .
C(49) H(25) 3.2343 .
C(49) H(33) 2.5913 .
C(49) H(40) 2.4962 .
C(50) H(17) 3.2252 .
C(50) H(20) 3.2209 .
C(50) H(25) 2.6677 .
C(50) H(32) 3.5794 .
C(50) H(33) 3.5760 .
C(50) H(40) 2.6676 .
C(51) H(2) 3.4252 .
C(51) H(18) 2.9504 .
C(51) H(23) 2.0921 .
C(51) H(24) 2.0921 .
C(52) H(1) 3.5991 .
C(52) H(2) 3.4224 .
C(52) H(9) 3.1121 .
C(52) H(19) 2.9505 .
C(52) H(21) 2.0910 .
C(52) H(22) 2.0905 .
C(53) H(17) 2.9097 .
C(53) H(25) 2.7132 .
C(53) H(32) 2.6658 .
C(53) H(33) 3.5311 .
C(53) H(40) 3.4645 .
C(54) H(17) 3.4207 .
C(54) H(25) 2.0256 .
C(54) H(26) 3.2801 .
C(54) H(28) 3.2706 .
C(54) H(33) 3.2384 .
C(55) H(17) 3.5950 .
C(55) H(26) 2.0380 .
C(55) H(27) 3.2396 .
C(55) H(30) 3.2991 45501
C(55) H(31) 3.4188 45501
C(55) H(33) 3.2828 .
C(56) H(25) 2.0180 .
C(56) H(27) 2.0305 .
C(56) H(28) 3.2396 .
C(56) H(30) 2.9076 45501
C(56) H(31) 3.5640 45501
C(57) H(3) 3.3065 54501
C(57) H(25) 3.2331 .
C(57) H(26) 2.0223 .
C(57) H(28) 2.0201 .
C(57) H(30) 3.1309 45501
C(57) H(43) 3.2412 76502
C(58) H(3) 3.3752 54501
C(58) H(8) 3.4046 54501
C(58) H(26) 3.2393 .
C(58) H(27) 2.0236 .
C(58) H(49) 2.6618 .
C(58) H(43) 2.9069 .
C(58) H(43) 3.1994 76502
C(59) H(25) 3.2489 .
C(59) H(27) 3.2680 .
C(59) H(28) 2.0413 .
C(59) H(42) 3.2178 .
C(59) H(49) 2.5767 .
C(59) H(43) 2.7947 .
C(60) H(29) 2.0349 .
C(60) H(30) 3.2529 .
C(60) H(32) 3.2498 .
C(60) H(48) 3.4803 .
C(60) H(42) 2.5702 .
C(60) H(49) 3.2062 .
C(60) H(43) 2.8749 .
C(61) H(3) 3.3865 64501
C(61) H(4) 3.2530 64501
C(61) H(30) 2.0138 .
C(61) H(31) 3.2483 .
C(61) H(34) 3.3829 65501
C(61) H(48) 3.1837 .
C(61) H(42) 2.6065 .
C(61) H(43) 3.0611 .
C(62) H(3) 3.5141 64501
C(62) H(26) 3.3455 65501
C(62) H(29) 2.0249 .
C(62) H(31) 2.0296 .
C(62) H(32) 3.2396 .
C(62) H(33) 2.9514 65501
C(62) H(34) 2.8937 65501
C(62) H(48) 3.5910 .
C(63) H(26) 3.5589 65501
C(63) H(29) 3.2520 .
C(63) H(30) 2.0279 .
C(63) H(32) 2.0317 .
C(63) H(33) 3.0254 65501
C(64) H(17) 3.1483 .
C(64) H(30) 3.2373 .
C(64) H(31) 2.0407 .
C(65) H(17) 3.1727 .
C(65) H(29) 3.2644 .
C(65) H(31) 3.2746 .
C(65) H(32) 2.0184 .
C(66) H(28) 2.5072 .
C(66) H(29) 2.5330 .
C(66) H(51) 3.4502 64501
C(66) H(53) 3.4420 64501
C(66) H(47) 3.2125 .
C(67) H(20) 2.9250 .
C(67) H(25) 3.5678 .
C(67) H(32) 3.4819 .
C(67) H(33) 2.6699 .
C(67) H(40) 2.7058 .
C(68) H(20) 3.1488 .
C(68) H(33) 2.0274 .
C(68) H(34) 3.2751 .
C(68) H(36) 3.2705 .
C(69) H(20) 3.0437 .
C(69) H(30) 2.8387 45501
C(69) H(31) 3.5149 45501
C(69) H(34) 2.0379 .
C(69) H(35) 3.2406 .
C(70) H(3) 3.5143 54501
C(70) H(4) 3.4960 54501
C(70) H(30) 2.8366 45501
C(70) H(33) 2.0300 .
C(70) H(35) 2.0221 .
C(70) H(36) 3.2414 .
C(71) H(33) 3.2368 .
C(71) H(34) 2.0222 .
C(71) H(36) 2.0247 .
C(71) H(50) 3.4768 54501
C(71) H(55) 3.5930 64501
C(72) H(34) 3.2425 .
C(72) H(35) 2.0194 .
C(72) H(55) 3.5696 64501
C(72) H(47) 2.5238 .
C(72) H(44) 3.0968 .
C(72) H(49) 3.2615 .
C(73) H(33) 3.2606 .
C(73) H(35) 3.2599 .
C(73) H(36) 2.0347 .
C(73) H(47) 2.5411 .
C(73) H(48) 3.1938 .
C(73) H(44) 2.8877 .
C(73) H(42) 3.5414 .
C(73) H(49) 3.4855 .
C(74) H(37) 2.0368 .
C(74) H(38) 3.2557 .
C(74) H(40) 3.2544 .
C(74) H(47) 3.2293 .
C(74) H(48) 2.6042 .
C(74) H(44) 2.7849 .
C(75) H(38) 2.0163 .
C(75) H(39) 3.2492 .
C(75) H(48) 2.6338 .
C(75) H(44) 2.9041 .
C(76) H(37) 2.0263 .
C(76) H(39) 2.0279 .
C(76) H(40) 3.2293 .
C(77) H(32) 3.3609 .
C(77) H(37) 3.2511 .
C(77) H(38) 2.0269 .
C(77) H(40) 2.0192 .
C(78) H(32) 2.9444 .
C(78) H(38) 3.2360 .
C(78) H(39) 2.0417 .
C(79) H(20) 3.5426 .
C(79) H(32) 3.0722 .
C(79) H(37) 3.2802 .
C(79) H(39) 3.2822 .
C(79) H(40) 2.0230 .
C(80) H(4) 3.3467 64501
C(80) H(36) 2.5008 .
C(80) H(37) 2.4726 .
C(80) H(42) 3.1087 .
H(3) C(57) 3.3065 56501
H(3) C(58) 3.3752 56501
H(3) C(61) 3.3865 46501
H(3) C(62) 3.5141 46501
H(3) C(70) 3.5143 56501
H(4) C(61) 3.2530 46501
H(4) C(70) 3.4960 56501
H(4) C(80) 3.3467 46501
H(5) C(37) 3.2187 65501
H(8) C(37) 3.1488 65501
H(8) C(58) 3.4046 56501
H(11) C(2) 3.5007 45501
H(11) C(3) 3.4371 45501
H(12) C(23) 3.3177 45501
H(15) C(18) 3.3327 65501
H(15) C(26) 3.5953 65501
H(26) C(62) 3.3455 45501
H(26) C(63) 3.5589 45501
H(28) C(12) 3.2537 54501
H(29) C(7) 3.1139 64501
H(29) C(8) 3.0514 64501
H(30) C(55) 3.2991 65501
H(30) C(56) 2.9076 65501
H(30) C(57) 3.1309 65501
H(30) C(69) 2.8387 65501
H(30) C(70) 2.8366 65501
H(31) C(48) 3.5948 65501
H(31) C(55) 3.4188 65501
H(31) C(56) 3.5640 65501
H(31) C(69) 3.5149 65501
H(33) C(62) 2.9514 45501
H(33) C(63) 3.0254 45501
H(34) C(7) 3.5531 54501
H(34) C(8) 3.3377 54501
H(34) C(61) 3.3829 45501
H(34) C(62) 2.8937 45501
H(35) C(8) 3.3970 54501
H(35) C(29) 2.9988 54501
H(35) C(30) 3.1764 54501
H(35) C(35) 3.3111 64501
H(35) C(36) 3.3854 64501
H(36) N(2) 3.5502 64501
H(36) C(34) 3.1876 64501
H(36) C(35) 2.8967 64501
H(36) C(36) 3.3781 64501
H(39) C(16) 3.2397 65501
H(39) C(17) 3.0497 65501
H(50) C(35) 3.4054 65501
H(50) C(36) 3.4920 65501
H(50) C(71) 3.4768 56501
H(51) C(66) 3.4502 46501
H(53) C(4) 3.3204 45501
H(53) C(5) 3.5193 45501
H(53) C(6) 3.3245 45501
H(53) C(11) 2.9006 45501
H(53) C(12) 2.8733 45501
H(53) C(66) 3.4420 46501
H(55) C(29) 3.4420 45501
H(55) C(30) 3.5802 45501
H(55) C(71) 3.5930 46501
H(55) C(72) 3.5696 46501
H(57) C(4) 3.4100 45501
H(57) C(5) 2.8868 45501
H(57) C(6) 2.9522 45501
H(57) C(7) 3.2481 45501
H(57) C(8) 3.5133 45501
H(57) C(9) 3.5045 45501
H(57) C(10) 3.1743 45501
H(57) C(12) 3.5696 45501
H(46) C(23) 3.5982 45501
H(47) N(2) 3.5298 64501
H(47) C(33) 3.5355 64501
H(47) C(34) 3.2521 64501
H(47) C(39) 3.3585 64501
H(44) C(33) 3.5701 64501
H(42) C(8) 3.3110 64501
H(42) C(37) 3.3316 64501
H(42) C(38) 3.0335 64501
H(42) C(39) 3.4953 64501
H(49) C(36) 3.2130 64501
H(49) C(37) 2.8324 64501
H(49) C(38) 3.2336 64501
H(43) C(37) 3.5032 64501
H(43) C(38) 3.5051 64501
H(43) C(57) 3.2412 76502
H(43) C(58) 3.1994 76502
N(1) N(2) 3.182(4) .
N(3) N(4) 3.324(3) .
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
C(20) N(1) C(19) C(14) -23.8(3)
C(20) N(1) C(19) C(18) 156.0(2)
C(26) N(1) C(19) C(14) 174.3(2)
C(26) N(1) C(19) C(18) -5.8(3)
C(19) N(1) C(20) C(21) -152.2(2)
C(19) N(1) C(20) C(25) 27.1(3)
C(26) N(1) C(20) C(21) 9.8(3)
C(26) N(1) C(20) C(25) -170.9(2)
C(34) N(2) C(33) C(28) -22.9(4)
C(34) N(2) C(33) C(32) 156.6(4)
C(40) N(2) C(33) C(28) 171.2(3)
C(40) N(2) C(33) C(32) -9.2(5)
C(33) N(2) C(34) C(35) -160.6(4)
C(33) N(2) C(34) C(39) 19.6(5)
C(40) N(2) C(34) C(35) 5.3(5)
C(40) N(2) C(34) C(39) -174.5(3)
C(60) N(3) C(59) C(54) -28.0(3)
C(60) N(3) C(59) C(58) 149.7(2)
C(66) N(3) C(59) C(54) 167.1(2)
C(66) N(3) C(59) C(58) -15.2(3)
C(59) N(3) C(60) C(61) -151.1(2)
C(59) N(3) C(60) C(65) 27.5(3)
C(66) N(3) C(60) C(61) 13.6(3)
C(66) N(3) C(60) C(65) -167.8(2)
C(74) N(4) C(73) C(68) 24.8(3)
C(74) N(4) C(73) C(72) -155.4(2)
C(80) N(4) C(73) C(68) -170.0(2)
C(80) N(4) C(73) C(72) 9.9(3)
C(73) N(4) C(74) C(75) 158.3(2)
C(73) N(4) C(74) C(79) -21.1(3)
C(80) N(4) C(74) C(75) -7.1(3)
C(80) N(4) C(74) C(79) 173.6(2)
C(10) C(1) C(2) C(3) -0.9(4)
C(13) C(1) C(2) C(3) -177.8(3)
C(2) C(1) C(10) C(5) 1.3(4)
C(2) C(1) C(10) C(9) -176.9(2)
C(13) C(1) C(10) C(5) 178.9(2)
C(13) C(1) C(10) C(9) 0.7(3)
C(2) C(1) C(13) C(14) -63.3(3)
C(2) C(1) C(13) C(25) 60.9(4)
C(2) C(1) C(13) C(27) 178.8(3)
C(10) C(1) C(13) C(14) 119.6(2)
C(10) C(1) C(13) C(25) -116.2(2)
C(10) C(1) C(13) C(27) 1.8(2)
C(1) C(2) C(3) C(4) 0.2(4)
C(2) C(3) C(4) C(5) 0.2(4)
C(2) C(3) C(4) C(11) -179.9(3)
C(3) C(4) C(5) C(6) 177.2(3)
C(3) C(4) C(5) C(10) 0.2(4)
C(11) C(4) C(5) C(6) -2.8(3)
C(11) C(4) C(5) C(10) -179.8(2)
C(3) C(4) C(11) C(12) -177.2(3)
C(5) C(4) C(11) C(12) 2.8(3)
C(4) C(5) C(6) C(7) -176.1(3)
C(4) C(5) C(6) C(12) 1.5(3)
C(10) C(5) C(6) C(7) 0.9(4)
C(10) C(5) C(6) C(12) 178.5(3)
C(4) C(5) C(10) C(1) -1.0(4)
C(4) C(5) C(10) C(9) 177.2(3)
C(6) C(5) C(10) C(1) -177.8(2)
C(6) C(5) C(10) C(9) 0.4(4)
C(5) C(6) C(7) C(8) -1.4(4)
C(12) C(6) C(7) C(8) -178.1(3)
C(5) C(6) C(12) C(11) 0.4(3)
C(7) C(6) C(12) C(11) 177.3(3)
C(6) C(7) C(8) C(9) 0.6(5)
C(7) C(8) C(9) C(10) 0.6(4)
C(7) C(8) C(9) C(27) -178.9(3)
C(8) C(9) C(10) C(1) 177.1(2)
C(8) C(9) C(10) C(5) -1.1(4)
C(27) C(9) C(10) C(1) -3.3(3)
C(27) C(9) C(10) C(5) 178.5(2)
C(8) C(9) C(27) C(13) -176.5(3)
C(8) C(9) C(27) C(28) -56.4(3)
C(8) C(9) C(27) C(39) 66.8(4)
C(10) C(9) C(27) C(13) 3.9(2)
C(10) C(9) C(27) C(28) 124.0(2)
C(10) C(9) C(27) C(39) -112.8(2)
C(4) C(11) C(12) C(6) -1.9(3)
C(1) C(13) C(14) C(15) -23.3(3)
C(1) C(13) C(14) C(19) 161.6(2)
C(25) C(13) C(14) C(15) -149.1(2)
C(25) C(13) C(14) C(19) 35.9(3)
C(27) C(13) C(14) C(15) 89.2(2)
C(27) C(13) C(14) C(19) -85.8(2)
C(1) C(13) C(25) C(20) -158.9(2)
C(1) C(13) C(25) C(24) 23.7(3)
C(14) C(13) C(25) C(20) -32.7(3)
C(14) C(13) C(25) C(24) 149.9(2)
C(27) C(13) C(25) C(20) 88.7(2)
C(27) C(13) C(25) C(24) -88.7(3)
C(1) C(13) C(27) C(9) -3.3(2)
C(1) C(13) C(27) C(28) -123.0(2)
C(1) C(13) C(27) C(39) 114.7(2)
C(14) C(13) C(27) C(9) -123.3(2)
C(14) C(13) C(27) C(28) 117.1(2)
C(14) C(13) C(27) C(39) -5.2(3)
C(25) C(13) C(27) C(9) 115.8(2)
C(25) C(13) C(27) C(28) -3.9(2)
C(25) C(13) C(27) C(39) -126.2(2)
C(13) C(14) C(15) C(16) -171.8(2)
C(19) C(14) C(15) C(16) 3.2(3)
C(13) C(14) C(19) N(1) -9.5(3)
C(13) C(14) C(19) C(18) 170.7(2)
C(15) C(14) C(19) N(1) 175.3(2)
C(15) C(14) C(19) C(18) -4.5(3)
C(14) C(15) C(16) C(17) 0.5(4)
C(15) C(16) C(17) C(18) -2.9(4)
C(16) C(17) C(18) C(19) 1.5(4)
C(17) C(18) C(19) N(1) -177.6(2)
C(17) C(18) C(19) C(14) 2.3(3)
N(1) C(20) C(21) C(22) 179.8(2)
C(25) C(20) C(21) C(22) 0.5(4)
N(1) C(20) C(25) C(13) 3.3(3)
N(1) C(20) C(25) C(24) -179.2(2)
C(21) C(20) C(25) C(13) -177.3(2)
C(21) C(20) C(25) C(24) 0.1(3)
C(20) C(21) C(22) C(23) -0.4(4)
C(21) C(22) C(23) C(24) -0.3(4)
C(22) C(23) C(24) C(25) 0.9(4)
C(23) C(24) C(25) C(13) 176.6(2)
C(23) C(24) C(25) C(20) -0.8(4)
C(9) C(27) C(28) C(29) -31.0(3)
C(9) C(27) C(28) C(33) 150.0(2)
C(13) C(27) C(28) C(29) 82.3(2)
C(13) C(27) C(28) C(33) -96.6(2)
C(39) C(27) C(28) C(29) -155.4(2)
C(39) C(27) C(28) C(33) 25.7(3)
C(9) C(27) C(39) C(34) -153.2(2)
C(9) C(27) C(39) C(38) 32.5(3)
C(13) C(27) C(39) C(34) 95.3(3)
C(13) C(27) C(39) C(38) -79.0(3)
C(28) C(27) C(39) C(34) -28.7(3)
C(28) C(27) C(39) C(38) 157.0(2)
C(27) C(28) C(29) C(30) -178.3(3)
C(33) C(28) C(29) C(30) 0.6(4)
C(27) C(28) C(33) N(2) -1.6(4)
C(27) C(28) C(33) C(32) 178.8(3)
C(29) C(28) C(33) N(2) 179.5(2)
C(29) C(28) C(33) C(32) -0.1(3)
C(28) C(29) C(30) C(31) -2.3(6)
C(29) C(30) C(31) C(32) 3.5(9)
C(30) C(31) C(32) C(33) -3(1)
C(31) C(32) C(33) N(2) -178.3(4)
C(31) C(32) C(33) C(28) 1.3(6)
N(2) C(34) C(35) C(36) 177.9(5)
C(39) C(34) C(35) C(36) -2.4(7)
N(2) C(34) C(39) C(27) 8.0(4)
N(2) C(34) C(39) C(38) -177.7(3)
C(35) C(34) C(39) C(27) -171.8(2)
C(35) C(34) C(39) C(38) 2.5(4)
C(34) C(35) C(36) C(37) 3(1)
C(35) C(36) C(37) C(38) -4(1)
C(36) C(37) C(38) C(39) 4.5(7)
C(37) C(38) C(39) C(27) 170.6(2)
C(37) C(38) C(39) C(34) -3.6(4)
C(50) C(41) C(42) C(43) -0.7(4)
C(53) C(41) C(42) C(43) 165.1(3)
C(42) C(41) C(50) C(45) 2.6(4)
C(42) C(41) C(50) C(49) 178.8(2)
C(53) C(41) C(50) C(45) -166.7(2)
C(53) C(41) C(50) C(49) 9.5(3)
C(42) C(41) C(53) C(54) -70.6(3)
C(42) C(41) C(53) C(65) 51.9(4)
C(42) C(41) C(53) C(67) 172.6(3)
C(50) C(41) C(53) C(54) 96.2(2)
C(50) C(41) C(53) C(65) -141.2(2)
C(50) C(41) C(53) C(67) -20.6(2)
C(41) C(42) C(43) C(44) -1.8(4)
C(42) C(43) C(44) C(45) 2.3(4)
C(42) C(43) C(44) C(51) -174.5(3)
C(43) C(44) C(45) C(46) -176.4(2)
C(43) C(44) C(45) C(50) -0.5(4)
C(51) C(44) C(45) C(46) 1.3(3)
C(51) C(44) C(45) C(50) 177.2(2)
C(43) C(44) C(51) C(52) 175.1(3)
C(45) C(44) C(51) C(52) -2.0(3)
C(44) C(45) C(46) C(47) 177.6(2)
C(44) C(45) C(46) C(52) -0.0(3)
C(50) C(45) C(46) C(47) 1.6(4)
C(50) C(45) C(46) C(52) -175.9(2)
C(44) C(45) C(50) C(41) -2.0(4)
C(44) C(45) C(50) C(49) -178.0(2)
C(46) C(45) C(50) C(41) 173.6(2)
C(46) C(45) C(50) C(49) -2.3(4)
C(45) C(46) C(47) C(48) 0.6(4)
C(52) C(46) C(47) C(48) 177.2(3)
C(45) C(46) C(52) C(51) -1.2(3)
C(47) C(46) C(52) C(51) -178.1(3)
C(46) C(47) C(48) C(49) -2.2(4)
C(47) C(48) C(49) C(50) 1.6(4)
C(47) C(48) C(49) C(67) 176.4(3)
C(48) C(49) C(50) C(41) -175.5(2)
C(48) C(49) C(50) C(45) 0.7(4)
C(67) C(49) C(50) C(41) 8.3(3)
C(67) C(49) C(50) C(45) -175.5(2)
C(48) C(49) C(67) C(53) 165.0(3)
C(48) C(49) C(67) C(68) 43.0(4)
C(48) C(49) C(67) C(79) -81.4(3)
C(50) C(49) C(67) C(53) -19.8(2)
C(50) C(49) C(67) C(68) -141.8(2)
C(50) C(49) C(67) C(79) 93.7(2)
C(44) C(51) C(52) C(46) 2.0(3)
C(41) C(53) C(54) C(55) -19.6(3)
C(41) C(53) C(54) C(59) 160.4(2)
C(65) C(53) C(54) C(55) -146.5(2)
C(65) C(53) C(54) C(59) 33.5(2)
C(67) C(53) C(54) C(55) 90.8(2)
C(67) C(53) C(54) C(59) -89.3(2)
C(41) C(53) C(65) C(60) -156.4(2)
C(41) C(53) C(65) C(64) 27.2(3)
C(54) C(53) C(65) C(60) -34.1(2)
C(54) C(53) C(65) C(64) 149.6(2)
C(67) C(53) C(65) C(60) 88.5(2)
C(67) C(53) C(65) C(64) -87.9(2)
C(41) C(53) C(67) C(49) 24.0(2)
C(41) C(53) C(67) C(68) 147.6(2)
C(41) C(53) C(67) C(79) -91.6(2)
C(54) C(53) C(67) C(49) -90.8(2)
C(54) C(53) C(67) C(68) 32.8(2)
C(54) C(53) C(67) C(79) 153.6(2)
C(65) C(53) C(67) C(49) 148.0(2)
C(65) C(53) C(67) C(68) -88.4(2)
C(65) C(53) C(67) C(79) 32.4(2)
C(53) C(54) C(55) C(56) -179.2(2)
C(59) C(54) C(55) C(56) 0.9(3)
C(53) C(54) C(59) N(3) -4.4(3)
C(53) C(54) C(59) C(58) 177.9(2)
C(55) C(54) C(59) N(3) 175.6(2)
C(55) C(54) C(59) C(58) -2.2(3)
C(54) C(55) C(56) C(57) 1.0(4)
C(55) C(56) C(57) C(58) -1.6(4)
C(56) C(57) C(58) C(59) 0.3(4)
C(57) C(58) C(59) N(3) -176.1(2)
C(57) C(58) C(59) C(54) 1.7(4)
N(3) C(60) C(61) C(62) 178.0(2)
C(65) C(60) C(61) C(62) -0.6(4)
N(3) C(60) C(65) C(53) 5.7(3)
N(3) C(60) C(65) C(64) -177.9(2)
C(61) C(60) C(65) C(53) -175.7(2)
C(61) C(60) C(65) C(64) 0.7(3)
C(60) C(61) C(62) C(63) 0.5(4)
C(61) C(62) C(63) C(64) -0.5(4)
C(62) C(63) C(64) C(65) 0.7(4)
C(63) C(64) C(65) C(53) 175.6(2)
C(63) C(64) C(65) C(60) -0.8(3)
C(49) C(67) C(68) C(69) 25.9(3)
C(49) C(67) C(68) C(73) -155.5(2)
C(53) C(67) C(68) C(69) -89.1(2)
C(53) C(67) C(68) C(73) 89.6(2)
C(79) C(67) C(68) C(69) 151.0(2)
C(79) C(67) C(68) C(73) -30.4(3)
C(49) C(67) C(79) C(74) 161.7(2)
C(49) C(67) C(79) C(78) -24.0(3)
C(53) C(67) C(79) C(74) -89.5(2)
C(53) C(67) C(79) C(78) 84.8(2)
C(68) C(67) C(79) C(74) 33.7(3)
C(68) C(67) C(79) C(78) -152.0(2)
C(67) C(68) C(69) C(70) 177.0(2)
C(73) C(68) C(69) C(70) -1.7(4)
C(67) C(68) C(73) N(4) 2.9(3)
C(67) C(68) C(73) C(72) -176.9(2)
C(69) C(68) C(73) N(4) -178.4(2)
C(69) C(68) C(73) C(72) 1.8(3)
C(68) C(69) C(70) C(71) 0.4(4)
C(69) C(70) C(71) C(72) 0.7(5)
C(70) C(71) C(72) C(73) -0.6(5)
C(71) C(72) C(73) N(4) 179.5(2)
C(71) C(72) C(73) C(68) -0.7(4)
N(4) C(74) C(75) C(76) -177.2(2)
C(79) C(74) C(75) C(76) 2.2(4)
N(4) C(74) C(79) C(67) -10.0(3)
N(4) C(74) C(79) C(78) 175.4(2)
C(75) C(74) C(79) C(67) 170.7(2)
C(75) C(74) C(79) C(78) -3.9(3)
C(74) C(75) C(76) C(77) 0.8(4)
C(75) C(76) C(77) C(78) -1.9(4)
C(76) C(77) C(78) C(79) 0.0(3)
C(77) C(78) C(79) C(67) -171.5(2)
C(77) C(78) C(79) C(74) 2.9(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145729
