#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007100.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_2007100
loop_
_publ_author_name
'Hensen, K.'
'Gebhardt, F.'
'Bolte, M.'
_publ_section_title
;
 1,10-Phenanthrolin-1-ium Chloride Bis(1,10-phenanthroline) Solvate at
 143K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              359
_journal_page_last               361
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C12 H9 N2 + , Cl - , 2C12 H8 N2'
_chemical_formula_moiety         'C12 H9 N2 , 2(C12 H8 N2), Cl'
_chemical_formula_sum            'C36 H25 Cl N6'
_chemical_formula_weight         577.07
_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
_cell_angle_alpha                90
_cell_angle_beta                 92.8490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.92740(10)
_cell_length_b                   10.73530(10)
_cell_length_c                   20.1194(2)
_cell_measurement_reflns_used    6993
_cell_measurement_temperature    143
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     2788.71(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996b)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143
_diffrn_measurement_device       'Siemens CCD three circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41669
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7330
_exptl_absorpt_correction_type   'Empirical (SADABS; Sheldrick, 1996a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.281
_refine_ls_extinction_coef       0.0059(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.146
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_obs          0.0539
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.9665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1212
_refine_ls_wR_factor_obs         0.1053
_reflns_number_observed          3841
_reflns_number_total             5723
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    ka1259.cif
_[local]_cod_data_source_block   he18
_[local]_cod_cif_authors_sg_H-M  P21/c
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2007100
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl1 0.0273(3) 0.0396(4) 0.0297(3) -0.0025(3) 0.0005(2) 0.0013(3)
N1 0.0272(11) 0.0266(10) 0.0334(11) 0.0021(9) 0.0015(9) -0.0001(9)
C1 0.0283(14) 0.0311(14) 0.0428(15) 0.0016(11) 0.0029(11) 0.0001(12)
C2 0.0341(15) 0.0370(15) 0.0429(15) -0.0057(12) 0.0105(12) -0.0063(12)
C3 0.0478(17) 0.0272(13) 0.0346(14) -0.0050(12) 0.0118(12) -0.0004(11)
C4 0.0397(14) 0.0235(12) 0.0249(12) 0.0011(10) 0.0023(11) -0.0023(10)
C5 0.0502(17) 0.0287(13) 0.0282(13) 0.0045(12) 0.0005(12) 0.0026(11)
C6 0.0476(17) 0.0316(14) 0.0313(14) 0.0119(12) -0.0083(12) 0.0008(11)
C7 0.0341(14) 0.0281(13) 0.0264(13) 0.0066(11) -0.0021(10) -0.0063(10)
C8 0.0267(13) 0.0424(15) 0.0390(15) 0.0071(11) -0.0042(11) -0.0118(12)
C9 0.0265(14) 0.0411(15) 0.0414(15) -0.0008(11) 0.0015(11) -0.0113(13)
C10 0.0317(14) 0.0335(14) 0.0335(14) -0.0024(11) 0.0062(11) -0.0031(11)
N2 0.0291(11) 0.0272(11) 0.0291(11) -0.0012(8) 0.0031(9) -0.0023(9)
C11 0.0280(12) 0.0228(12) 0.0235(12) 0.0024(10) 0.0000(10) -0.0046(10)
C12 0.0284(13) 0.0229(12) 0.0239(12) 0.0029(10) 0.0004(10) -0.0022(9)
N3 0.0264(11) 0.0341(12) 0.0308(11) -0.0019(9) 0.0022(8) 0.0067(9)
C21 0.0315(14) 0.0461(16) 0.0314(14) -0.0034(12) 0.0002(11) 0.0116(12)
C22 0.0346(15) 0.0544(18) 0.0265(13) -0.0048(13) 0.0020(11) 0.0034(13)
C23 0.0301(14) 0.0456(16) 0.0300(14) -0.0027(12) 0.0025(11) -0.0052(12)
C24 0.0224(12) 0.0364(14) 0.0286(13) -0.0038(10) 0.0019(10) -0.0018(11)
C25 0.0300(14) 0.0329(14) 0.0361(14) -0.0024(11) 0.0027(11) -0.0063(11)
C26 0.0342(14) 0.0254(13) 0.0364(14) 0.0010(11) 0.0017(11) 0.0015(11)
C27 0.0243(12) 0.0266(12) 0.0296(13) -0.0005(10) 0.0009(10) 0.0015(10)
C28 0.0321(14) 0.0325(14) 0.0315(14) -0.0020(11) -0.0012(11) 0.0056(11)
C29 0.0330(14) 0.0377(15) 0.0258(13) -0.0027(11) 0.0013(10) 0.0005(11)
C30 0.0330(14) 0.0314(14) 0.0289(13) 0.0009(11) 0.0016(11) -0.0025(10)
N4 0.0272(11) 0.0282(11) 0.0288(11) 0.0015(8) 0.0022(8) 0.0007(8)
C31 0.0188(11) 0.0291(12) 0.0264(12) -0.0029(9) 0.0010(9) -0.0003(10)
C32 0.0198(12) 0.0303(13) 0.0304(13) -0.0027(10) 0.0011(10) 0.0023(11)
N5 0.0328(11) 0.0255(10) 0.0279(11) 0.0003(9) 0.0019(9) 0.0032(9)
C41 0.0405(15) 0.0306(13) 0.0287(13) -0.0004(12) 0.0037(11) 0.0065(11)
C42 0.0372(15) 0.0353(14) 0.0313(13) -0.0102(12) 0.0082(11) -0.0004(12)
C43 0.0274(14) 0.0382(15) 0.0371(15) -0.0059(11) 0.0017(11) -0.0050(12)
C44 0.0292(13) 0.0281(13) 0.0276(13) -0.0013(10) -0.0018(10) -0.0056(10)
C45 0.0296(14) 0.0369(15) 0.0373(14) 0.0066(11) -0.0020(11) -0.0015(12)
C46 0.0370(14) 0.0307(13) 0.0295(13) 0.0090(11) -0.0059(11) 0.0000(11)
C47 0.0360(14) 0.0236(12) 0.0219(12) 0.0027(10) 0.0003(10) -0.0019(10)
C48 0.0460(16) 0.0244(13) 0.0247(13) 0.0006(11) 0.0026(11) -0.0005(10)
C49 0.0432(16) 0.0274(13) 0.0309(14) -0.0048(11) 0.0078(11) 0.0035(11)
C50 0.0311(14) 0.0310(13) 0.0337(13) -0.0017(11) 0.0051(11) -0.0003(11)
N6 0.0304(11) 0.0242(11) 0.0291(11) 0.0004(9) 0.0026(9) 0.0008(9)
C51 0.0274(12) 0.0224(12) 0.0228(12) 0.0030(10) 0.0017(9) -0.0040(9)
C52 0.0288(13) 0.0222(12) 0.0236(12) 0.0004(10) -0.0001(10) -0.0027(9)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cl1 0.92148(4) 0.96326(6) 0.32408(3) 0.03224(17) Uani d . 1 Cl
N1 0.43370(15) 0.87732(17) 0.66241(9) 0.0291(5) Uani d . 1 N
C1 0.33924(19) 0.8442(2) 0.67817(13) 0.0340(6) Uani d . 1 C
H1 0.2823 0.8865 0.6566 0.041 Uiso calc R 1 H
C2 0.3174(2) 0.7516(2) 0.72426(13) 0.0377(6) Uani d . 1 C
H2 0.2480 0.7310 0.7331 0.045 Uiso calc R 1 H
C3 0.3988(2) 0.6915(2) 0.75624(13) 0.0362(6) Uani d . 1 C
H3 0.3863 0.6285 0.7880 0.043 Uiso calc R 1 H
C4 0.50063(19) 0.7231(2) 0.74214(11) 0.0294(5) Uani d . 1 C
C5 0.5883(2) 0.6639(2) 0.77468(12) 0.0358(6) Uani d . 1 C
H5 0.5774 0.6009 0.8067 0.043 Uiso calc R 1 H
C6 0.6855(2) 0.6951(2) 0.76114(12) 0.0372(6) Uani d . 1 C
H6 0.7422 0.6537 0.7834 0.045 Uiso calc R 1 H
C7 0.70423(19) 0.7905(2) 0.71323(11) 0.0297(5) Uani d . 1 C
C8 0.80495(19) 0.8272(2) 0.69868(13) 0.0362(6) Uani d . 1 C
H8 0.8631 0.7887 0.7209 0.043 Uiso calc R 1 H
C9 0.81932(19) 0.9185(2) 0.65231(13) 0.0363(6) Uani d . 1 C
H9 0.8869 0.9446 0.6420 0.044 Uiso calc R 1 H
C10 0.73116(19) 0.9720(2) 0.62076(12) 0.0327(6) Uani d . 1 C
H10 0.7415 1.0348 0.5885 0.039 Uiso calc R 1 H
N2 0.63439(15) 0.94176(17) 0.63257(9) 0.0284(5) Uani d . 1 N
C11 0.61996(18) 0.8515(2) 0.67889(11) 0.0248(5) Uani d . 1 C
C12 0.51495(17) 0.8175(2) 0.69417(11) 0.0251(5) Uani d . 1 C
N3 0.87102(15) 0.52197(18) 0.43383(9) 0.0304(5) Uani d . 1 N
C21 0.88497(19) 0.5294(3) 0.36896(12) 0.0364(6) Uani d . 1 C
H21 0.8746 0.6081 0.3480 0.044 Uiso calc R 1 H
C22 0.91390(19) 0.4294(3) 0.32943(13) 0.0385(6) Uani d . 1 C
H22 0.9238 0.4405 0.2833 0.046 Uiso calc R 1 H
C23 0.92758(19) 0.3150(3) 0.35873(12) 0.0352(6) Uani d . 1 C
H23 0.9458 0.2450 0.3329 0.042 Uiso calc R 1 H
C24 0.91455(17) 0.3017(2) 0.42746(11) 0.0291(5) Uani d . 1 C
C25 0.93232(18) 0.1854(2) 0.46123(12) 0.0330(6) Uani d . 1 C
H25 0.9485 0.1130 0.4366 0.040 Uiso calc R 1 H
C26 0.92615(19) 0.1785(2) 0.52811(12) 0.0320(6) Uani d . 1 C
H26 0.9407 0.1016 0.5500 0.038 Uiso calc R 1 H
C27 0.89812(17) 0.2846(2) 0.56659(11) 0.0268(5) Uani d . 1 C
C28 0.89458(18) 0.2799(2) 0.63659(12) 0.0321(6) Uani d . 1 C
H28 0.9115 0.2050 0.6599 0.039 Uiso calc R 1 H
C29 0.86655(19) 0.3841(2) 0.67056(12) 0.0322(6) Uani d . 1 C
H29 0.8656 0.3837 0.7177 0.039 Uiso calc R 1 H
C30 0.83941(19) 0.4908(2) 0.63430(12) 0.0311(6) Uani d . 1 C
H30 0.8169 0.5614 0.6581 0.037 Uiso calc R 1 H
N4 0.84298(15) 0.50049(17) 0.56864(9) 0.0280(5) Uani d . 1 N
C31 0.87500(17) 0.3984(2) 0.53444(11) 0.0247(5) Uani d . 1 C
C32 0.88636(17) 0.4085(2) 0.46339(11) 0.0269(5) Uani d . 1 C
N5 0.60697(15) 0.54225(18) 0.58860(9) 0.0287(5) Uani d . 1 N
C41 0.5472(2) 0.4675(2) 0.62308(12) 0.0332(6) Uani d . 1 C
H41 0.5800 0.4043 0.6496 0.040 Uiso calc R 1 H
C42 0.4398(2) 0.4762(2) 0.62265(12) 0.0344(6) Uani d . 1 C
H42 0.4009 0.4197 0.6478 0.041 Uiso calc R 1 H
C43 0.39081(19) 0.5678(2) 0.58531(12) 0.0342(6) Uani d . 1 C
H43 0.3175 0.5752 0.5843 0.041 Uiso calc R 1 H
C44 0.45032(18) 0.6506(2) 0.54848(11) 0.0284(5) Uani d . 1 C
C45 0.40620(19) 0.7512(2) 0.50929(12) 0.0347(6) Uani d . 1 C
H45 0.3332 0.7620 0.5065 0.042 Uiso calc R 1 H
C46 0.46642(19) 0.8304(2) 0.47643(12) 0.0326(6) Uani d . 1 C
H46 0.4355 0.8968 0.4514 0.039 Uiso calc R 1 H
C47 0.57684(18) 0.8154(2) 0.47895(11) 0.0272(5) Uani d . 1 C
C48 0.6424(2) 0.8961(2) 0.44565(11) 0.0317(6) Uani d . 1 C
H48 0.6140 0.9655 0.4219 0.038 Uiso calc R 1 H
C49 0.7475(2) 0.8753(2) 0.44718(12) 0.0336(6) Uani d . 1 C
H49 0.7920 0.9299 0.4248 0.040 Uiso calc R 1 H
C50 0.7871(2) 0.7728(2) 0.48204(12) 0.0318(6) Uani d . 1 C
H50 0.8594 0.7565 0.4826 0.038 Uiso calc R 1 H
N6 0.72584(15) 0.69682(18) 0.51471(10) 0.0279(5) Uani d . 1 N
H6N 0.762(2) 0.624(3) 0.5376(15) 0.069(10) Uiso d . 1 H
C51 0.62144(17) 0.7151(2) 0.51479(11) 0.0242(5) Uani d . 1 C
C52 0.55851(17) 0.6325(2) 0.55199(11) 0.0249(5) Uani d . 1 C
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'
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 117.3(2) y
N1 C1 C2 124.6(2) ?
C3 C2 C1 118.1(2) ?
C2 C3 C4 119.9(2) ?
C3 C4 C12 117.8(2) ?
C3 C4 C5 122.1(2) ?
C12 C4 C5 120.1(2) ?
C6 C5 C4 121.7(2) ?
C5 C6 C7 120.3(2) ?
C8 C7 C11 117.8(2) ?
C8 C7 C6 121.9(2) ?
C11 C7 C6 120.3(2) ?
C9 C8 C7 120.0(2) ?
C8 C9 C10 117.8(2) ?
N2 C10 C9 124.9(2) ?
C10 N2 C11 117.3(2) y
N2 C11 C7 122.1(2) ?
N2 C11 C12 118.93(19) ?
C7 C11 C12 118.9(2) ?
N1 C12 C4 122.2(2) ?
N1 C12 C11 119.3(2) ?
C4 C12 C11 118.6(2) ?
C21 N3 C32 117.2(2) y
N3 C21 C22 124.4(2) ?
C23 C22 C21 118.4(2) ?
C22 C23 C24 119.6(2) ?
C23 C24 C32 117.8(2) ?
C23 C24 C25 121.9(2) ?
C32 C24 C25 120.2(2) ?
C26 C25 C24 120.1(2) ?
C25 C26 C27 121.5(2) ?
C31 C27 C28 118.2(2) ?
C31 C27 C26 119.7(2) ?
C28 C27 C26 122.1(2) ?
C29 C28 C27 119.4(2) ?
C28 C29 C30 118.4(2) ?
N4 C30 C29 124.4(2) ?
C30 N4 C31 117.6(2) y
N4 C31 C27 121.8(2) ?
N4 C31 C32 119.0(2) ?
C27 C31 C32 119.3(2) ?
N3 C32 C24 122.5(2) ?
N3 C32 C31 118.5(2) ?
C24 C32 C31 119.1(2) ?
C41 N5 C52 116.8(2) y
N5 C41 C42 124.1(2) ?
C43 C42 C41 119.0(2) ?
C42 C43 C44 119.4(2) ?
C43 C44 C52 116.9(2) ?
C43 C44 C45 123.3(2) ?
C52 C44 C45 119.8(2) ?
C46 C45 C44 121.3(2) ?
C45 C46 C47 120.6(2) ?
C51 C47 C48 118.4(2) ?
C51 C47 C46 119.1(2) ?
C48 C47 C46 122.5(2) ?
C49 C48 C47 120.5(2) ?
C48 C49 C50 118.6(2) ?
N6 C50 C49 121.3(2) ?
C50 N6 C51 121.7(2) y
N6 C51 C47 119.4(2) ?
N6 C51 C52 119.8(2) ?
C47 C51 C52 120.8(2) ?
N5 C52 C44 123.9(2) ?
N5 C52 C51 117.8(2) ?
C44 C52 C51 118.3(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.325(3)
N1 C12 1.363(3)
C1 C2 1.398(3)
C2 C3 1.367(4)
C3 C4 1.402(3)
C4 C12 1.418(3)
C4 C5 1.429(3)
C5 C6 1.341(4)
C6 C7 1.436(3)
C7 C8 1.405(3)
C7 C11 1.420(3)
C8 C9 1.373(4)
C9 C10 1.400(3)
C10 N2 1.325(3)
N2 C11 1.364(3)
C11 C12 1.453(3)
N3 C21 1.329(3)
N3 C32 1.366(3)
C21 C22 1.399(4)
C22 C23 1.370(4)
C23 C24 1.409(3)
C24 C32 1.413(3)
C24 C25 1.435(3)
C25 C26 1.354(3)
C26 C27 1.434(3)
C27 C31 1.408(3)
C27 C28 1.412(3)
C28 C29 1.370(3)
C29 C30 1.394(3)
C30 N4 1.328(3)
N4 C31 1.369(3)
C31 C32 1.448(3)
N5 C41 1.332(3)
N5 C52 1.352(3)
C41 C42 1.392(3)
C42 C43 1.372(3)
C43 C44 1.410(3)
C44 C52 1.410(3)
C44 C45 1.438(3)
C45 C46 1.348(3)
C46 C47 1.435(3)
C47 C51 1.404(3)
C47 C48 1.405(3)
C48 C49 1.375(3)
C49 C50 1.389(3)
C50 N6 1.333(3)
N6 C51 1.364(3)
C51 C52 1.438(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
C12 N1 C1 C2 -0.9(4)
N1 C1 C2 C3 0.9(4)
C1 C2 C3 C4 -0.3(4)
C2 C3 C4 C12 -0.2(3)
C2 C3 C4 C5 179.4(2)
C3 C4 C5 C6 -179.7(2)
C12 C4 C5 C6 -0.1(4)
C4 C5 C6 C7 0.4(4)
C5 C6 C7 C8 178.8(2)
C5 C6 C7 C11 -1.1(3)
C11 C7 C8 C9 -0.4(3)
C6 C7 C8 C9 179.7(2)
C7 C8 C9 C10 -0.2(4)
C8 C9 C10 N2 0.5(4)
C9 C10 N2 C11 -0.1(3)
C10 N2 C11 C7 -0.5(3)
C10 N2 C11 C12 178.8(2)
C8 C7 C11 N2 0.7(3)
C6 C7 C11 N2 -179.4(2)
C8 C7 C11 C12 -178.5(2)
C6 C7 C11 C12 1.4(3)
C1 N1 C12 C4 0.2(3)
C1 N1 C12 C11 -179.5(2)
C3 C4 C12 N1 0.3(3)
C5 C4 C12 N1 -179.3(2)
C3 C4 C12 C11 -180.0(2)
C5 C4 C12 C11 0.4(3)
N2 C11 C12 N1 -0.6(3)
C7 C11 C12 N1 178.7(2)
N2 C11 C12 C4 179.7(2)
C7 C11 C12 C4 -1.1(3)
C32 N3 C21 C22 0.1(4)
N3 C21 C22 C23 1.0(4)
C21 C22 C23 C24 -1.4(4)
C22 C23 C24 C32 0.7(3)
C22 C23 C24 C25 -177.2(2)
C23 C24 C25 C26 175.3(2)
C32 C24 C25 C26 -2.6(3)
C24 C25 C26 C27 2.4(4)
C25 C26 C27 C31 0.9(3)
C25 C26 C27 C28 -177.9(2)
C31 C27 C28 C29 1.6(3)
C26 C27 C28 C29 -179.6(2)
C27 C28 C29 C30 1.9(3)
C28 C29 C30 N4 -3.0(4)
C29 C30 N4 C31 0.3(3)
C30 N4 C31 C27 3.4(3)
C30 N4 C31 C32 -175.9(2)
C28 C27 C31 N4 -4.4(3)
C26 C27 C31 N4 176.8(2)
C28 C27 C31 C32 174.9(2)
C26 C27 C31 C32 -3.9(3)
C21 N3 C32 C24 -0.8(3)
C21 N3 C32 C31 178.0(2)
C23 C24 C32 N3 0.4(3)
C25 C24 C32 N3 178.4(2)
C23 C24 C32 C31 -178.4(2)
C25 C24 C32 C31 -0.5(3)
N4 C31 C32 N3 4.1(3)
C27 C31 C32 N3 -175.2(2)
N4 C31 C32 C24 -177.0(2)
C27 C31 C32 C24 3.7(3)
C52 N5 C41 C42 0.9(3)
N5 C41 C42 C43 -0.8(4)
C41 C42 C43 C44 -0.1(4)
C42 C43 C44 C52 0.7(3)
C42 C43 C44 C45 -178.4(2)
C43 C44 C45 C46 178.0(2)
C52 C44 C45 C46 -1.1(4)
C44 C45 C46 C47 0.9(4)
C45 C46 C47 C51 1.6(3)
C45 C46 C47 C48 -179.8(2)
C51 C47 C48 C49 1.3(3)
C46 C47 C48 C49 -177.3(2)
C47 C48 C49 C50 0.2(3)
C48 C49 C50 N6 -1.4(4)
C49 C50 N6 C51 0.8(3)
C50 N6 C51 C47 0.8(3)
C50 N6 C51 C52 -178.6(2)
C48 C47 C51 N6 -1.9(3)
C46 C47 C51 N6 176.8(2)
C48 C47 C51 C52 177.5(2)
C46 C47 C51 C52 -3.8(3)
C41 N5 C52 C44 -0.2(3)
C41 N5 C52 C51 179.4(2)
C43 C44 C52 N5 -0.6(3)
C45 C44 C52 N5 178.6(2)
C43 C44 C52 C51 179.8(2)
C45 C44 C52 C51 -1.1(3)
N6 C51 C52 N5 3.2(3)
C47 C51 C52 N5 -176.1(2)
N6 C51 C52 C44 -177.1(2)
C47 C51 C52 C44 3.5(3)