#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010680
loop_
_publ_author_name
'Hensen, Karl'
'Spangenberg, Björn'
'Bolte, Michael'
_publ_section_title
;
 Two phenanthroline hydrochlorides
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              208
_journal_page_last               210
_journal_paper_doi               10.1107/S0108270199013815
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '3C12 H9 N2 + ,2Cl- ,HCl,Cl-,CHCl3 '
_chemical_formula_sum            'C37 H29 Cl7 N6'
_chemical_formula_weight         805.81
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.017(3)
_cell_length_b                   7.2220(10)
_cell_length_c                   19.461(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     3656.3(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT  (Siemens, 1994)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .912
_diffrn_measured_fraction_theta_max .912
_diffrn_measurement_device_type  'Siemens CCD three-circle diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0582
_diffrn_reflns_av_sigmaI/netI    .0476
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52608
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         426
_exptl_absorpt_coefficient_mu    .581
_exptl_absorpt_correction_T_max  .9027
_exptl_absorpt_correction_T_min  .7761
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .18
_refine_diff_density_max         .273
_refine_diff_density_min         -.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          .0855
_refine_ls_R_factor_gt           .0431
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0279P)²+2.6109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0898
_reflns_number_gt                5433
_reflns_number_total             7983
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1328.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010680
_cod_database_fobs_code          2010680
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 .67394(9) .3968(3) .75826(10) .0290(5) Uani d . 1 . . N
H1 .6423(10) .409(4) .7657(13) .039(8) Uiso d . 1 . . H
C1 .70605(10) .4347(4) .81055(12) .0335(6) Uani d . 1 . . C
H1A .6926 .4714 .8536 .040 Uiso calc R 1 . . H
C2 .75904(10) .4208(4) .80262(13) .0371(6) Uani d . 1 . . C
H2 .7818 .4476 .8398 .044 Uiso calc R 1 . . H
C3 .77771(10) .3675(4) .73978(13) .0358(6) Uani d . 1 . . C
H3A .8138 .3586 .7335 .043 Uiso calc R 1 . . H
C4 .74401(9) .3259(3) .68459(12) .0302(6) Uani d . 1 . . C
C5 .76184(10) .2664(4) .61825(13) .0374(6) Uani d . 1 . . C
H5A .7977 .2528 .6109 .045 Uiso calc R 1 . . H
C6 .72817(10) .2299(4) .56638(13) .0365(6) Uani d . 1 . . C
H6 .7408 .1904 .5232 .044 Uiso calc R 1 . . H
C7 .67352(10) .2496(3) .57518(12) .0298(6) Uani d . 1 . . C
C8 .63744(10) .2128(3) .52182(12) .0353(6) Uani d . 1 . . C
H8 .6487 .1744 .4778 .042 Uiso calc R 1 . . H
C9 .58573(10) .2333(4) .53437(12) .0363(6) Uani d . 1 . . C
H9 .5609 .2090 .4993 .044 Uiso calc R 1 . . H
C10 .57028(10) .2910(4) .60013(12) .0354(6) Uani d . 1 . . C
H10 .5345 .3044 .6079 .042 Uiso calc R 1 . . H
N2 .60266(7) .3282(3) .65236(10) .0302(5) Uani d . 1 . . N
C11 .65390(9) .3063(3) .63960(11) .0264(5) Uani d . 1 . . C
C12 .69029(9) .3426(3) .69481(12) .0267(5) Uani d . 1 . . C
N3 .47600(8) .4367(3) .78823(10) .0270(5) Uani d . 1 . . N
H3 .4991(10) .425(4) .8197(13) .032(7) Uiso d . 1 . . H
C21 .49118(9) .5005(3) .72722(12) .0305(6) Uani d . 1 . . C
H21 .5266 .5243 .7197 .037 Uiso calc R 1 . . H
C22 .45536(9) .5319(3) .67478(12) .0316(6) Uani d . 1 . . C
H22 .4660 .5785 .6316 .038 Uiso calc R 1 . . H
C23 .40413(9) .4945(3) .68635(12) .0307(6) Uani d . 1 . . C
H23 .3793 .5168 .6510 .037 Uiso calc R 1 . . H
C24 .38837(9) .4233(3) .75018(11) .0259(5) Uani d . 1 . . C
C25 .33535(9) .3823(3) .76522(12) .0298(6) Uani d . 1 . . C
H25 .3096 .3989 .7306 .036 Uiso calc R 1 . . H
C26 .32193(9) .3201(3) .82843(12) .0300(6) Uani d . 1 . . C
H26 .2868 .2944 .8373 .036 Uiso calc R 1 . . H
C27 .35977(8) .2921(3) .88227(11) .0257(5) Uani d . 1 . . C
C28 .34683(9) .2341(3) .94941(12) .0320(6) Uani d . 1 . . C
H28 .3121 .2079 .9605 .038 Uiso calc R 1 . . H
C29 .38523(10) .2162(4) .99822(13) .0374(6) Uani d . 1 . . C
H29 .3774 .1794 1.0438 .045 Uiso calc R 1 . . H
C30 .43631(10) .2532(4) .97970(13) .0400(7) Uani d . 1 . . C
H30 .4623 .2397 1.0142 .048 Uiso calc R 1 . . H
N4 .45087(7) .3059(3) .91730(10) .0330(5) Uani d . 1 . . N
C31 .41235(8) .3273(3) .86944(11) .0248(5) Uani d . 1 . . C
C32 .42588(8) .3945(3) .80225(12) .0244(5) Uani d . 1 . . C
N5 .98791(8) .3167(3) .60652(9) .0247(4) Uani d . 1 . . N
H5 .9611(9) .352(3) .6273(12) .030(7) Uiso d . 1 . . H
C41 1.02952(9) .2931(3) .64643(12) .0299(6) Uani d . 1 . . C
H41 1.0278 .3165 .6944 .036 Uiso calc R 1 . . H
C42 1.07568(9) .2340(4) .61754(12) .0334(6) Uani d . 1 . . C
H42 1.1054 .2164 .6458 .040 Uiso calc R 1 . . H
C43 1.07775(9) .2014(3) .54782(12) .0298(5) Uani d . 1 . . C
H43 1.1092 .1645 .5278 .036 Uiso calc R 1 . . H
C44 1.03312(8) .2226(3) .50592(11) .0245(5) Uani d . 1 . . C
C45 1.03239(9) .1868(3) .43322(12) .0294(5) Uani d . 1 . . C
H45 1.0631 .1492 .4114 .035 Uiso calc R 1 . . H
C46 .98869(9) .2056(3) .39518(12) .0293(5) Uani d . 1 . . C
H46 .9892 .1795 .3474 .035 Uiso calc R 1 . . H
C47 .94148(9) .2646(3) .42619(11) .0243(5) Uani d . 1 . . C
C48 .89476(9) .2859(4) .38838(12) .0320(6) Uani d . 1 . . C
H48 .8931 .2562 .3409 .038 Uiso calc R 1 . . H
C49 .85202(9) .3501(4) .42166(12) .0339(6) Uani d . 1 . . C
H49 .8205 .3661 .3973 .041 Uiso calc R 1 . . H
C50 .85548(9) .3920(4) .49235(12) .0317(6) Uani d . 1 . . C
H50 .8257 .4389 .5140 .038 Uiso calc R 1 . . H
N6 .89790(7) .3699(3) .53073(9) .0269(4) Uani d . 1 . . N
C51 .94038(8) .3068(3) .49759(11) .0216(5) Uani d . 1 . . C
C52 .98720(8) .2823(3) .53726(11) .0216(5) Uani d . 1 . . C
Cl1 .58166(2) .49634(9) .85282(3) .03607(16) Uani d . 1 . . Cl
Cl2 .92728(2) .47185(9) .72848(3) .03194(15) Uani d . 1 . . Cl
Cl3 1.28210(2) .51611(10) .59651(3) .04031(17) Uani d . 1 . . Cl
Cl4 1.22226(3) .16575(10) .54186(3) .04516(18) Uani d . 1 . . Cl
H4 1.2497(12) .330(5) .5704(16) .086(11) Uiso d . 1 . . H
C1L .85087(9) .8395(4) .70304(12) .0304(6) Uani d . 1 . . C
H1L .8725 .7292 .7147 .037 Uiso calc R 1 . . H
Cl11 .82194(2) .80530(10) .62080(3) .03980(17) Uani d . 1 . . Cl
Cl12 .80329(2) .86691(10) .76726(3) .03851(17) Uani d . 1 . . Cl
Cl13 .89046(2) 1.03978(10) .70288(3) .04006(17) Uani d . 1 . . Cl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 '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_publ_flag
C1 N1 C12 123.2(2) y
N1 C1 C2 120.7(2) ?
C3 C2 C1 118.7(2) ?
C2 C3 C4 120.9(2) ?
C3 C4 C12 118.6(2) ?
C3 C4 C5 122.7(2) ?
C12 C4 C5 118.7(2) ?
C6 C5 C4 120.8(2) ?
C5 C6 C7 121.5(2) ?
C8 C7 C11 117.3(2) ?
C8 C7 C6 122.7(2) ?
C11 C7 C6 120.0(2) ?
C9 C8 C7 119.3(2) ?
C8 C9 C10 118.9(2) ?
N2 C10 C9 124.4(2) ?
C10 N2 C11 116.3(2) y
N2 C11 C7 123.8(2) ?
N2 C11 C12 118.3(2) ?
C7 C11 C12 117.9(2) ?
N1 C12 C4 118.0(2) ?
N1 C12 C11 120.9(2) ?
C4 C12 C11 121.1(2) ?
C21 N3 C32 123.1(2) y
N3 C21 C22 120.3(2) ?
C23 C22 C21 119.1(2) ?
C22 C23 C24 120.5(2) ?
C23 C24 C32 118.6(2) ?
C23 C24 C25 122.9(2) ?
C32 C24 C25 118.5(2) ?
C26 C25 C24 120.6(2) ?
C25 C26 C27 121.5(2) ?
C31 C27 C28 117.2(2) ?
C31 C27 C26 119.9(2) ?
C28 C27 C26 122.9(2) ?
C29 C28 C27 119.0(2) ?
C28 C29 C30 119.0(2) ?
N4 C30 C29 124.7(2) ?
C30 N4 C31 116.0(2) y
N4 C31 C27 124.1(2) ?
N4 C31 C32 118.0(2) ?
C27 C31 C32 117.9(2) ?
N3 C32 C24 118.3(2) ?
N3 C32 C31 120.0(2) ?
C24 C32 C31 121.7(2) ?
C41 N5 C52 123.3(2) y
N5 C41 C42 119.9(2) ?
C43 C42 C41 119.5(2) ?
C42 C43 C44 120.3(2) ?
C52 C44 C43 118.3(2) ?
C52 C44 C45 118.6(2) ?
C43 C44 C45 123.1(2) ?
C46 C45 C44 121.3(2) ?
C45 C46 C47 121.0(2) ?
C48 C47 C51 117.0(2) ?
C48 C47 C46 122.9(2) ?
C51 C47 C46 120.1(2) ?
C49 C48 C47 119.0(2) ?
C48 C49 C50 119.4(2) ?
N6 C50 C49 124.2(2) ?
C50 N6 C51 116.38(19) y
N6 C51 C47 124.0(2) ?
N6 C51 C52 118.08(19) ?
C47 C51 C52 117.89(19) ?
N5 C52 C44 118.6(2) ?
N5 C52 C51 120.24(19) ?
C44 C52 C51 121.16(19) ?
Cl13 C1L Cl11 110.49(13) ?
Cl13 C1L Cl12 108.60(13) ?
Cl11 C1L Cl12 110.94(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.336(3) y
N1 C12 . 1.369(3) y
C1 C2 . 1.393(4) ?
C2 C3 . 1.377(3) ?
C3 C4 . 1.410(3) ?
C4 C12 . 1.419(3) ?
C4 C5 . 1.443(3) ?
C5 C6 . 1.353(4) ?
C6 C7 . 1.441(3) ?
C7 C8 . 1.416(3) ?
C7 C11 . 1.420(3) ?
C8 C9 . 1.379(4) ?
C9 C10 . 1.410(3) ?
C10 N2 . 1.339(3) y
N2 C11 . 1.369(3) y
C11 C12 . 1.446(3) ?
N3 C21 . 1.338(3) y
N3 C32 . 1.370(3) y
C21 C22 . 1.391(3) ?
C22 C23 . 1.382(3) ?
C23 C24 . 1.410(3) ?
C24 C32 . 1.413(3) ?
C24 C25 . 1.445(3) ?
C25 C26 . 1.360(3) ?
C26 C27 . 1.442(3) ?
C27 C31 . 1.417(3) ?
C27 C28 . 1.417(3) ?
C28 C29 . 1.375(3) ?
C29 C30 . 1.407(3) ?
C30 N4 . 1.332(3) y
N4 C31 . 1.368(3) y
C31 C32 . 1.443(3) ?
N5 C41 . 1.335(3) y
N5 C52 . 1.370(3) y
C41 C42 . 1.400(3) ?
C42 C43 . 1.379(3) ?
C43 C44 . 1.418(3) ?
C44 C52 . 1.416(3) ?
C44 C45 . 1.438(3) ?
C45 C46 . 1.355(3) ?
C46 C47 . 1.440(3) ?
C47 C48 . 1.421(3) ?
C47 C51 . 1.423(3) ?
C48 C49 . 1.375(3) ?
C49 C50 . 1.410(3) ?
C50 N6 . 1.334(3) y
N6 C51 . 1.365(3) y
C51 C52 . 1.444(3) ?
C1L Cl13 . 1.776(3) ?
C1L Cl11 . 1.777(2) ?
C1L Cl12 . 1.782(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H1A Cl1 . .95 2.89 3.380(3) 113.1
C21 H21 Cl1 . .95 2.95 3.371(3) 108.2
C46 H46 Cl2 4_565 .95 3.01 3.818(2) 144.3
C48 H48 Cl2 4_565 .95 2.89 3.733(3) 148.8
C23 H23 Cl3 1_455 .95 2.73 3.607(3) 153.8
C25 H25 Cl3 1_455 .95 2.83 3.676(3) 149.2
C29 H29 Cl3 4_466 .95 3.04 3.716(3) 129.1
C49 H49 Cl3 3_766 .95 2.80 3.633(3) 146.3
C2 H2 Cl4 2_756 .95 2.79 3.534(3) 135.5
C6 H6 Cl4 3_756 .95 3.03 3.787(3) 137.8
C45 H45 Cl11 3_766 .95 3.08 3.947(2) 152.4
C26 H26 Cl11 2_646 .95 2.96 3.886(2) 166.2
C25 H25 Cl12 2_646 .95 2.95 3.655(2) 132.3
C42 H42 Cl12 2_746 .95 3.10 3.959(2) 151.8
C45 H45 Cl13 3_766 .95 2.89 3.723(2) 147.3
C48 H48 Cl13 4_575 .95 3.06 3.824(2) 138.2
N1 H1 Cl1 . .84(3) 2.42(3) 3.128(2) 143(2)
N3 H3 Cl1 . .86(2) 2.29(3) 3.038(2) 146(2)
C1L H1L Cl2 . 1.00 2.35 3.349(3) 173.1
N5 H5 Cl2 . .85(2) 2.33(2) 3.079(2) 146(2)
Cl4 H4 Cl3 . 1.49(3) 1.67(3) 3.1485(11) 176(2)
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
C12 N1 C1 C2 .2(4)
N1 C1 C2 C3 .1(4)
C1 C2 C3 C4 -.6(4)
C2 C3 C4 C12 .9(4)
C2 C3 C4 C5 -178.9(2)
C3 C4 C5 C6 -179.3(2)
C12 C4 C5 C6 1.0(4)
C4 C5 C6 C7 .3(4)
C5 C6 C7 C8 179.8(2)
C5 C6 C7 C11 -.8(4)
C11 C7 C8 C9 .0(4)
C6 C7 C8 C9 179.5(2)
C7 C8 C9 C10 .2(4)
C8 C9 C10 N2 .1(4)
C9 C10 N2 C11 -.5(4)
C10 N2 C11 C7 .7(3)
C10 N2 C11 C12 -179.2(2)
C8 C7 C11 N2 -.5(4)
C6 C7 C11 N2 -179.9(2)
C8 C7 C11 C12 179.4(2)
C6 C7 C11 C12 .0(3)
C1 N1 C12 C4 .1(3)
C1 N1 C12 C11 -178.9(2)
C3 C4 C12 N1 -.6(3)
C5 C4 C12 N1 179.2(2)
C3 C4 C12 C11 178.4(2)
C5 C4 C12 C11 -1.8(3)
N2 C11 C12 N1 .2(3)
C7 C11 C12 N1 -179.7(2)
N2 C11 C12 C4 -178.8(2)
C7 C11 C12 C4 1.3(3)
C32 N3 C21 C22 1.8(4)
N3 C21 C22 C23 -.7(4)
C21 C22 C23 C24 -.7(4)
C22 C23 C24 C32 1.1(4)
C22 C23 C24 C25 179.8(2)
C23 C24 C25 C26 -177.7(2)
C32 C24 C25 C26 1.0(3)
C24 C25 C26 C27 -.3(4)
C25 C26 C27 C31 -.9(4)
C25 C26 C27 C28 177.6(2)
C31 C27 C28 C29 .5(3)
C26 C27 C28 C29 -178.1(2)
C27 C28 C29 C30 -1.0(4)
C28 C29 C30 N4 .2(4)
C29 C30 N4 C31 1.2(4)
C30 N4 C31 C27 -1.8(4)
C30 N4 C31 C32 176.4(2)
C28 C27 C31 N4 1.0(4)
C26 C27 C31 N4 179.6(2)
C28 C27 C31 C32 -177.2(2)
C26 C27 C31 C32 1.3(3)
C21 N3 C32 C24 -1.3(3)
C21 N3 C32 C31 -179.7(2)
C23 C24 C32 N3 -.2(3)
C25 C24 C32 N3 -178.9(2)
C23 C24 C32 C31 178.2(2)
C25 C24 C32 C31 -.5(3)
N4 C31 C32 N3 -.7(3)
C27 C31 C32 N3 177.7(2)
N4 C31 C32 C24 -179.0(2)
C27 C31 C32 C24 -.6(3)
C52 N5 C41 C42 1.3(4)
N5 C41 C42 C43 .3(4)
C41 C42 C43 C44 -1.7(4)
C42 C43 C44 C52 1.6(3)
C42 C43 C44 C45 -178.6(2)
C52 C44 C45 C46 -1.4(4)
C43 C44 C45 C46 178.8(2)
C44 C45 C46 C47 .8(4)
C45 C46 C47 C48 -179.9(2)
C45 C46 C47 C51 .9(4)
C51 C47 C48 C49 1.8(3)
C46 C47 C48 C49 -177.4(2)
C47 C48 C49 C50 -.4(4)
C48 C49 C50 N6 -1.5(4)
C49 C50 N6 C51 1.7(4)
C50 N6 C51 C47 -.1(3)
C50 N6 C51 C52 179.6(2)
C48 C47 C51 N6 -1.7(3)
C46 C47 C51 N6 177.6(2)
C48 C47 C51 C52 178.7(2)
C46 C47 C51 C52 -2.1(3)
C41 N5 C52 C44 -1.4(3)
C41 N5 C52 C51 178.6(2)
C43 C44 C52 N5 -.1(3)
C45 C44 C52 N5 -179.9(2)
C43 C44 C52 C51 180.0(2)
C45 C44 C52 C51 .1(3)
N6 C51 C52 N5 1.9(3)
C47 C51 C52 N5 -178.4(2)
N6 C51 C52 C44 -178.1(2)
C47 C51 C52 C44 1.5(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21135891
