#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/16/7051659.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_7051659
loop_
_publ_author_name
'Kowalski, K.'
'Long, N. J.'
'Kuimova, M. K.'
'Kornyshev, A. A.'
'Taylor, A. G.'
'White, A. J. P.'
_publ_section_title
;
 Synthesis and characterisation of substituted
 diphenylamines---charge-transfer, donor--acceptor systems localised at
 water--oil interfaces
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              598
_journal_paper_doi               10.1039/b818110a
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C23 H19 N2, Cl, 0.5(H2 O), 0.25(C H2 Cl2)'
_chemical_formula_sum            'C23.25 H20.5 Cl1.5 N2 O0.5'
_chemical_formula_weight         389.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.431(15)
_cell_angle_beta                 90.436(15)
_cell_angle_gamma                103.375(16)
_cell_formula_units_Z            4
_cell_length_a                   9.0670(17)
_cell_length_b                   10.852(2)
_cell_length_c                   21.500(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.8781
_cell_measurement_theta_min      4.2598
_cell_volume                     2021.4(7)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54248
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19742
_diffrn_reflns_theta_full        69.00
_diffrn_reflns_theta_max         71.09
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_T_max  0.90138
_exptl_absorpt_correction_T_min  0.66956
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7479
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0617
_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)+(0.1053P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                3741
_reflns_number_total             7479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818110a.txt
_cod_data_source_block           Compound_9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C23.25 H20.50 Cl1.50 N2 O0.50'
_cod_database_code               7051659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5045(3) 0.6621(3) 0.83474(13) 0.0439(7) Uani 1 1 d . . .
C2 C 0.4695(4) 0.7170(3) 0.78402(15) 0.0417(8) Uani 1 1 d . . .
C3 C 0.3244(4) 0.7386(4) 0.77605(16) 0.0487(9) Uani 1 1 d . . .
H3A H 0.2481 0.7120 0.8041 0.058 Uiso 1 1 calc R . .
C4 C 0.2916(4) 0.7979(4) 0.72798(17) 0.0506(9) Uani 1 1 d . . .
H4A H 0.1916 0.8086 0.7225 0.061 Uiso 1 1 calc R . .
C5 C 0.4021(4) 0.8429(3) 0.68676(16) 0.0460(8) Uani 1 1 d . . .
C6 C 0.5455(4) 0.8193(3) 0.69499(16) 0.0466(8) Uani 1 1 d . . .
H6A H 0.6228 0.8479 0.6677 0.056 Uiso 1 1 calc R . .
C7 C 0.5781(4) 0.7561(3) 0.74133(16) 0.0457(8) Uani 1 1 d . . .
H7A H 0.6756 0.7387 0.7444 0.055 Uiso 1 1 calc R . .
C8 C 0.3680(4) 0.9112(4) 0.63744(16) 0.0466(8) Uani 1 1 d . . .
C9 C 0.2205(4) 0.8887(4) 0.61096(18) 0.0569(10) Uani 1 1 d . . .
H9A H 0.1406 0.8270 0.6243 0.068 Uiso 1 1 calc R . .
C10 C 0.1912(4) 0.9556(4) 0.56579(18) 0.0614(11) Uani 1 1 d . . .
H10A H 0.0913 0.9390 0.5474 0.074 Uiso 1 1 calc R . .
N11 N 0.3027(4) 1.0445(3) 0.54733(14) 0.0548(8) Uani 1 1 d D . .
H11 H 0.278(5) 1.090(4) 0.5197(16) 0.091(15) Uiso 1 1 d D . .
C12 C 0.4461(4) 1.0692(4) 0.57111(17) 0.0525(9) Uani 1 1 d . . .
H12A H 0.5234 1.1320 0.5571 0.063 Uiso 1 1 calc R . .
C13 C 0.4801(4) 1.0035(4) 0.61562(17) 0.0480(9) Uani 1 1 d . . .
H13A H 0.5818 1.0207 0.6321 0.058 Uiso 1 1 calc R . .
C14 C 0.6571(4) 0.6702(3) 0.85584(16) 0.0424(8) Uani 1 1 d . . .
C15 C 0.7678(4) 0.7842(3) 0.86532(16) 0.0465(8) Uani 1 1 d . . .
H15A H 0.7437 0.8607 0.8572 0.056 Uiso 1 1 calc R . .
C16 C 0.9129(4) 0.7878(4) 0.88645(18) 0.0509(9) Uani 1 1 d . . .
H16A H 0.9881 0.8667 0.8927 0.061 Uiso 1 1 calc R . .
C17 C 0.9503(4) 0.6770(4) 0.89869(18) 0.0528(9) Uani 1 1 d . . .
H17A H 1.0503 0.6796 0.9133 0.063 Uiso 1 1 calc R . .
C18 C 0.8408(4) 0.5640(4) 0.88942(19) 0.0545(10) Uani 1 1 d . . .
H18A H 0.8651 0.4877 0.8976 0.065 Uiso 1 1 calc R . .
C19 C 0.6954(4) 0.5601(3) 0.86832(18) 0.0495(9) Uani 1 1 d . . .
H19A H 0.6205 0.4810 0.8623 0.059 Uiso 1 1 calc R . .
C20 C 0.3873(4) 0.5924(3) 0.86781(16) 0.0426(8) Uani 1 1 d . . .
C21 C 0.3912(4) 0.6207(3) 0.93365(16) 0.0466(8) Uani 1 1 d . . .
H21A H 0.4703 0.6878 0.9561 0.056 Uiso 1 1 calc R . .
C22 C 0.2818(4) 0.5525(4) 0.96669(17) 0.0493(9) Uani 1 1 d . . .
H22A H 0.2867 0.5717 1.0117 0.059 Uiso 1 1 calc R . .
C23 C 0.1645(4) 0.4561(4) 0.93438(18) 0.0504(9) Uani 1 1 d . . .
H23A H 0.0882 0.4100 0.9572 0.060 Uiso 1 1 calc R . .
C24 C 0.1586(4) 0.4267(3) 0.86865(18) 0.0487(9) Uani 1 1 d . . .
H24A H 0.0785 0.3601 0.8466 0.058 Uiso 1 1 calc R . .
C25 C 0.2691(4) 0.4940(3) 0.83516(17) 0.0460(8) Uani 1 1 d . . .
H25A H 0.2649 0.4735 0.7902 0.055 Uiso 1 1 calc R . .
N31 N 0.5654(3) 0.1662(3) 0.82775(14) 0.0513(8) Uani 1 1 d . . .
C32 C 0.5189(4) 0.2191(3) 0.77793(16) 0.0456(8) Uani 1 1 d . . .
C33 C 0.6222(4) 0.3012(4) 0.74828(17) 0.0509(9) Uani 1 1 d . . .
H33A H 0.7271 0.3192 0.7605 0.061 Uiso 1 1 calc R . .
C34 C 0.5763(4) 0.3580(4) 0.70096(17) 0.0509(9) Uani 1 1 d . . .
H34A H 0.6502 0.4141 0.6815 0.061 Uiso 1 1 calc R . .
C35 C 0.4233(4) 0.3340(3) 0.68138(16) 0.0446(8) Uani 1 1 d . . .
C36 C 0.3195(4) 0.2474(4) 0.70958(17) 0.0475(8) Uani 1 1 d . . .
H36A H 0.2153 0.2261 0.6959 0.057 Uiso 1 1 calc R . .
C37 C 0.3660(4) 0.1914(4) 0.75751(16) 0.0484(9) Uani 1 1 d . . .
H37A H 0.2929 0.1337 0.7765 0.058 Uiso 1 1 calc R . .
C38 C 0.3753(4) 0.3997(4) 0.63328(16) 0.0465(8) Uani 1 1 d . . .
C39 C 0.4749(4) 0.5010(4) 0.61264(18) 0.0515(9) Uani 1 1 d . . .
H39A H 0.5772 0.5273 0.6290 0.062 Uiso 1 1 calc R . .
C40 C 0.4277(4) 0.5630(4) 0.56934(18) 0.0549(9) Uani 1 1 d . . .
H40A H 0.4967 0.6331 0.5567 0.066 Uiso 1 1 calc R . .
N41 N 0.2858(4) 0.5262(3) 0.54453(16) 0.0591(8) Uani 1 1 d D . .
H41 H 0.260(4) 0.573(3) 0.5176(14) 0.066(12) Uiso 1 1 d D . .
C42 C 0.1870(5) 0.4266(5) 0.5609(2) 0.0778(14) Uani 1 1 d . . .
H42A H 0.0869 0.4000 0.5420 0.093 Uiso 1 1 calc R . .
C43 C 0.2296(4) 0.3628(4) 0.6047(2) 0.0690(12) Uani 1 1 d . . .
H43A H 0.1584 0.2920 0.6158 0.083 Uiso 1 1 calc R . .
C44 C 0.4639(4) 0.1303(4) 0.87540(16) 0.0451(8) Uani 1 1 d . . .
C45 C 0.3947(4) 0.2212(4) 0.91085(16) 0.0458(8) Uani 1 1 d . . .
H45A H 0.4107 0.3059 0.9021 0.055 Uiso 1 1 calc R . .
C46 C 0.3022(4) 0.1852(3) 0.95893(16) 0.0449(8) Uani 1 1 d . . .
H46A H 0.2541 0.2457 0.9830 0.054 Uiso 1 1 calc R . .
C47 C 0.2794(4) 0.0622(4) 0.97229(17) 0.0485(9) Uani 1 1 d . . .
H47A H 0.2174 0.0388 1.0057 0.058 Uiso 1 1 calc R . .
C48 C 0.3470(4) -0.0250(4) 0.93686(19) 0.0546(10) Uani 1 1 d . . .
H48A H 0.3298 -0.1100 0.9453 0.066 Uiso 1 1 calc R . .
C49 C 0.4395(4) 0.0080(4) 0.88916(18) 0.0526(9) Uani 1 1 d . . .
H49A H 0.4869 -0.0536 0.8656 0.063 Uiso 1 1 calc R . .
C50 C 0.7142(4) 0.1434(3) 0.83267(16) 0.0446(8) Uani 1 1 d . . .
C51 C 0.7847(4) 0.1585(3) 0.89207(17) 0.0467(8) Uani 1 1 d . . .
H51A H 0.7363 0.1873 0.9291 0.056 Uiso 1 1 calc R . .
C52 C 0.9250(4) 0.1315(3) 0.89711(17) 0.0485(9) Uani 1 1 d . . .
H52A H 0.9728 0.1420 0.9378 0.058 Uiso 1 1 calc R . .
C53 C 0.9971(4) 0.0896(3) 0.84411(18) 0.0489(9) Uani 1 1 d . . .
H53A H 1.0935 0.0707 0.8482 0.059 Uiso 1 1 calc R . .
C54 C 0.9281(4) 0.0754(4) 0.78519(19) 0.0534(9) Uani 1 1 d . . .
H54A H 0.9775 0.0468 0.7484 0.064 Uiso 1 1 calc R . .
C55 C 0.7870(4) 0.1024(4) 0.77893(18) 0.0513(9) Uani 1 1 d . . .
H55A H 0.7404 0.0929 0.7381 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.21591(11) 1.16996(11) 0.44144(5) 0.0668(3) Uani 1 1 d . . .
Cl2 Cl 0.22134(11) 0.68355(11) 0.44849(5) 0.0678(3) Uani 1 1 d . . .
O60 O 0.0865(4) 0.8712(3) 0.37254(16) 0.0886(10) Uani 1 1 d . . .
C70 C 0.094(5) 0.339(3) 0.2944(8) 0.133(10) Uiso 0.181(3) 1 d PDU A 1
H70A H 0.0234 0.2545 0.2785 0.159 Uiso 0.181(3) 1 calc PR A 1
H70B H 0.1976 0.3320 0.2838 0.159 Uiso 0.181(3) 1 calc PR A 1
Cl3 Cl 0.0852(9) 0.3794(9) 0.3790(3) 0.0513(19) Uiso 0.181(3) 1 d PD A 1
Cl4 Cl 0.0426(8) 0.4598(8) 0.2545(3) 0.059(2) Uiso 0.181(3) 1 d PD A 1
C70' C 0.023(4) 0.477(3) 0.3308(16) 0.087(10) Uiso 0.174(4) 1 d PDU B 2
H70C H 0.0136 0.5316 0.3720 0.104 Uiso 0.174(4) 1 calc PR B 2
H70D H -0.0789 0.4174 0.3218 0.104 Uiso 0.174(4) 1 calc PR B 2
Cl3' Cl 0.1201(11) 0.3676(12) 0.3597(5) 0.064(3) Uiso 0.174(4) 1 d PD B 2
Cl4' Cl 0.002(3) 0.590(2) 0.2795(12) 0.280(12) Uiso 0.174(4) 1 d PD B 2
C70" C 0.002(4) 0.456(3) 0.3332(8) 0.039(6) Uiso 0.146(5) 1 d PDU C 3
H70E H 0.0459 0.5467 0.3533 0.047 Uiso 0.146(5) 1 calc PR C 3
H70F H -0.1090 0.4347 0.3371 0.047 Uiso 0.146(5) 1 calc PR C 3
Cl3" Cl 0.0913(14) 0.3462(12) 0.3649(7) 0.050(3) Uiso 0.146(5) 1 d PD C 3
Cl4" Cl 0.0532(10) 0.4210(11) 0.2512(4) 0.064(3) Uiso 0.146(5) 1 d PD C 3
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 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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
_geom_angle_publ_flag
C2 N1 C20 121.0(3) . . ?
C2 N1 C14 122.7(3) . . ?
C20 N1 C14 116.2(2) . . ?
C7 C2 N1 121.6(3) . . ?
C7 C2 C3 118.0(3) . . ?
N1 C2 C3 120.4(3) . . ?
C4 C3 C2 120.6(3) . . ?
C3 C4 C5 121.8(3) . . ?
C6 C5 C4 116.7(3) . . ?
C6 C5 C8 121.9(3) . . ?
C4 C5 C8 121.4(3) . . ?
C7 C6 C5 122.0(3) . . ?
C6 C7 C2 120.8(3) . . ?
C9 C8 C13 116.9(3) . . ?
C9 C8 C5 121.2(3) . . ?
C13 C8 C5 121.8(3) . . ?
C10 C9 C8 120.0(4) . . ?
N11 C10 C9 120.5(3) . . ?
C10 N11 C12 121.7(3) . . ?
N11 C12 C13 119.5(4) . . ?
C12 C13 C8 121.3(3) . . ?
C15 C14 C19 118.5(3) . . ?
C15 C14 N1 122.5(3) . . ?
C19 C14 N1 118.9(3) . . ?
C16 C15 C14 120.5(3) . . ?
C15 C16 C17 120.6(4) . . ?
C18 C17 C16 119.0(3) . . ?
C17 C18 C19 120.6(3) . . ?
C18 C19 C14 120.8(3) . . ?
C21 C20 C25 119.1(3) . . ?
C21 C20 N1 119.7(3) . . ?
C25 C20 N1 121.2(3) . . ?
C22 C21 C20 120.8(3) . . ?
C21 C22 C23 120.1(3) . . ?
C22 C23 C24 120.0(3) . . ?
C25 C24 C23 120.3(4) . . ?
C24 C25 C20 119.8(3) . . ?
C32 N31 C44 121.0(3) . . ?
C32 N31 C50 122.2(3) . . ?
C44 N31 C50 116.8(3) . . ?
C33 C32 C37 117.9(3) . . ?
C33 C32 N31 121.1(3) . . ?
C37 C32 N31 120.9(3) . . ?
C32 C33 C34 121.4(3) . . ?
C33 C34 C35 121.2(3) . . ?
C36 C35 C34 117.4(3) . . ?
C36 C35 C38 121.9(3) . . ?
C34 C35 C38 120.7(3) . . ?
C35 C36 C37 121.1(3) . . ?
C36 C37 C32 120.8(3) . . ?
C43 C38 C39 116.0(3) . . ?
C43 C38 C35 122.3(3) . . ?
C39 C38 C35 121.7(3) . . ?
C40 C39 C38 121.0(3) . . ?
N41 C40 C39 120.7(4) . . ?
C40 N41 C42 120.8(3) . . ?
N41 C42 C43 120.2(4) . . ?
C42 C43 C38 121.2(4) . . ?
C49 C44 C45 119.5(3) . . ?
C49 C44 N31 120.2(3) . . ?
C45 C44 N31 120.2(3) . . ?
C46 C45 C44 118.9(3) . . ?
C47 C46 C45 120.9(3) . . ?
C48 C47 C46 119.2(3) . . ?
C47 C48 C49 121.2(3) . . ?
C48 C49 C44 120.3(3) . . ?
C51 C50 C55 119.5(3) . . ?
C51 C50 N31 119.6(3) . . ?
C55 C50 N31 120.9(3) . . ?
C52 C51 C50 119.8(3) . . ?
C53 C52 C51 121.1(3) . . ?
C52 C53 C54 119.3(3) . . ?
C53 C54 C55 120.6(3) . . ?
C54 C55 C50 119.7(3) . . ?
Cl3 C70 Cl4 112.3(13) . . ?
Cl3' C70' Cl4' 153(2) . . ?
Cl3" C70" Cl4" 98.9(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.401(4) . ?
N1 C20 1.428(4) . ?
N1 C14 1.432(4) . ?
C2 C7 1.398(5) . ?
C2 C3 1.403(5) . ?
C3 C4 1.377(5) . ?
C4 C5 1.404(5) . ?
C5 C6 1.397(5) . ?
C5 C8 1.468(5) . ?
C6 C7 1.375(5) . ?
C8 C9 1.400(5) . ?
C8 C13 1.401(5) . ?
C9 C10 1.372(5) . ?
C10 N11 1.343(5) . ?
N11 C12 1.343(5) . ?
C12 C13 1.365(5) . ?
C14 C15 1.382(5) . ?
C14 C19 1.389(5) . ?
C15 C16 1.378(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.369(5) . ?
C18 C19 1.380(5) . ?
C20 C21 1.391(5) . ?
C20 C25 1.404(5) . ?
C21 C22 1.378(5) . ?
C22 C23 1.386(5) . ?
C23 C24 1.389(5) . ?
C24 C25 1.385(5) . ?
N31 C32 1.408(4) . ?
N31 C44 1.429(4) . ?
N31 C50 1.434(4) . ?
C32 C33 1.381(5) . ?
C32 C37 1.398(5) . ?
C33 C34 1.388(5) . ?
C34 C35 1.397(5) . ?
C35 C36 1.394(5) . ?
C35 C38 1.473(5) . ?
C36 C37 1.396(5) . ?
C38 C43 1.392(5) . ?
C38 C39 1.394(5) . ?
C39 C40 1.362(5) . ?
C40 N41 1.332(5) . ?
N41 C42 1.338(5) . ?
C42 C43 1.367(5) . ?
C44 C49 1.381(5) . ?
C44 C45 1.403(5) . ?
C45 C46 1.390(5) . ?
C46 C47 1.385(5) . ?
C47 C48 1.366(5) . ?
C48 C49 1.375(5) . ?
C50 C51 1.389(5) . ?
C50 C55 1.389(5) . ?
C51 C52 1.378(4) . ?
C52 C53 1.376(5) . ?
C53 C54 1.376(5) . ?
C54 C55 1.387(5) . ?
C70 Cl3 1.799(16) . ?
C70 Cl4 1.826(16) . ?
C70' Cl3' 1.818(14) . ?
C70' Cl4' 1.831(15) . ?
C70" Cl3" 1.804(14) . ?
C70" Cl4" 1.820(16) . ?
