#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:39:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179417 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/14/4331492.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4331492
loop_
_publ_author_name
'Chen, Xiao-Yan'
'Shi, Wei'
'Xia, Jun'
'Cheng, Peng'
'Zhao, Bin'
'Song, Hai-Bin'
'Wang, Hong-Gen'
'Yan, Shi-Ping'
'Liao, Dai-Zheng'
'Jiang, Zong-Hui'
_publ_section_title
;
 Effect of the Semirigid Capping Ligand on the Structure Formation of
 Cyano-Bridged Bimetallic Assemblies:  Syntheses, Crystal
 Structures, and Magnetic Properties
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4263
_journal_page_last               4269
_journal_paper_doi               10.1021/ic050099g
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H16 Co N12 Ni'
_chemical_formula_weight         518.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.215(7)
_cell_length_b                   9.376(5)
_cell_length_c                   16.615(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2214(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5630
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.8944
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1059
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.326
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1447P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                689
_reflns_number_total             1059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050099gsup3.cif
_cod_data_source_block           030307a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2215(2)
_cod_database_code               4331492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'
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_group
Co1 Co 0.0000 0.20489(5) 0.7500 0.03705(13) Uani 1 4 d SD .
Ni1 Ni 0.0000 0.5000 0.5000 0.05422(17) Uani 1 4 d S .
N1 N 0.0000 0.3525(2) 0.66062(13) 0.0562(7) Uani 1 2 d S .
N2 N -0.2057(3) 0.5000 0.5000 0.202(3) Uani 1 2 d S .
C1 C 0.0000 0.4125(3) 0.60158(17) 0.0564(9) Uani 1 2 d S .
C2 C -0.1297(3) 0.5000 0.5000 0.0920(14) Uani 1 2 d S .
C3 C 0.15279(9) 0.12686(9) 0.60662(6) 0.0601(12) Uiso 0.4480(9) 1 d PD 1
H3A H 0.1269 0.2165 0.5896 0.072 Uiso 0.4480(9) 1 d PR 1
H3B H 0.1984 0.0970 0.5674 0.072 Uiso 0.4480(9) 1 d PR 1
C4 C -0.05243(13) -0.0737(2) 0.65094(11) 0.0604(12) Uiso 0.4480(9) 1 d PD 1
H4A H -0.1125 -0.0933 0.6749 0.072 Uiso 0.4480(9) 1 d PR 1
C5 C 0.0000 -0.1614(2) 0.59804(12) 0.1037(14) Uiso 0.8961(17) 2 d SPD 1
H5A H -0.0197 -0.2549 0.5814 0.124 Uiso 0.4480(9) 1 d PR 1
C6 C 0.07786(14) -0.1012(2) 0.57430(11) 0.0794(15) Uiso 0.4480(9) 1 d PD 1
H6A H 0.1242 -0.1378 0.5377 0.095 Uiso 0.4480(9) 1 d PR 1
C7 C 0.28574(15) 0.10993(19) 0.70285(12) 0.0815(16) Uiso 0.4480(9) 1 d PD 1
H7A H 0.3329 0.0698 0.6683 0.098 Uiso 0.4480(9) 1 d PR 1
C8 C 0.29320(16) 0.14604(19) 0.78230(13) 0.0732(15) Uiso 0.4480(9) 1 d PD 1
H8A H 0.3491 0.1349 0.8141 0.088 Uiso 0.4480(9) 1 d PR 1
C9 C 0.20897(15) 0.20044(19) 0.81089(13) 0.0734(15) Uiso 0.4480(9) 1 d PD 1
H9A H 0.1961 0.2330 0.8646 0.088 Uiso 0.4480(9) 1 d PR 1
N3 N 0.0000 0.04108(16) 0.65974(8) 0.0428(6) Uiso 0.8961(17) 2 d SPD 1
N4 N 0.07828(6) 0.02069(10) 0.61262(3) 0.0527(9) Uiso 0.4480(9) 1 d PD 1
N5 N 0.14993(11) 0.19841(14) 0.7500 0.0466(6) Uiso 0.8961(17) 2 d SPD 1
N6 N 0.19840(9) 0.14348(5) 0.68518(8) 0.0581(9) Uiso 0.4480(9) 1 d PD 1
C3' C -0.12964(8) 0.08536(8) 0.89455(10) 0.000(4) Uiso 0.0520(9) 1 d PD 2
H3'A H -0.1126 0.1789 0.9130 0.000 Uiso 0.0520(9) 1 d PR 2
H3'B H -0.1675 0.0410 0.9353 0.000 Uiso 0.0520(9) 1 d PR 2
C4' C 0.07371(15) -0.0846(2) 0.81010(13) 0.8(4) Uiso 0.0520(9) 1 d PD 2
H4'A H 0.1176 -0.1051 0.7678 0.976 Uiso 0.0520(9) 1 d PR 2
C5' C 0.07390(16) -0.1364(2) 0.88759(15) 0.093(16) Uiso 0.0520(9) 1 d PD 2
H5'A H 0.1200 -0.2014 0.9085 0.111 Uiso 0.0520(9) 1 d PR 2
C6' C 0.0000 -0.0830(2) 0.93134(13) 0.085(10) Uiso 0.1039(17) 2 d SPD 2
H6'A H -0.0156 -0.1019 0.9865 0.103 Uiso 0.0520(9) 1 d PR 2
C7' C -0.27086(16) 0.0558(2) 0.80787(13) 0.037(7) Uiso 0.0520(9) 1 d PD 2
H7'A H -0.3129 0.0126 0.8460 0.044 Uiso 0.0520(9) 1 d PR 2
C8' C -0.28820(18) 0.0886(2) 0.72863(15) 0.000(4) Uiso 0.0520(9) 1 d PD 2
H8'A H -0.3468 0.0715 0.7017 0.000 Uiso 0.0520(9) 1 d PR 2
C9' C -0.21056(18) 0.1494(2) 0.69286(13) 0.044(8) Uiso 0.0520(9) 1 d PD 2
H9'A H -0.2044 0.1820 0.6384 0.053 Uiso 0.0520(9) 1 d PR 2
N3' N 0.0000 -0.00087(18) 0.80739(14) 0.109(11) Uiso 0.1039(17) 2 d SPD 2
N4' N -0.04431(5) -0.00036(6) 0.88080(8) 0.012(4) Uiso 0.0520(9) 1 d PD 2
N5' N -0.14711(16) 0.15298(17) 0.7500 0.029(4) Uiso 0.1039(17) 2 d SPD 2
N6' N -0.18396(9) 0.09633(5) 0.81923(8) 0.011(4) Uiso 0.0520(9) 1 d PD 2
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N1 Co1 N1 94.04(13) . 10_557
N1 Co1 N5 91.11(3) . .
N1 Co1 N5 91.11(3) 10_557 .
N1 Co1 N5 91.11(3) . 11
N1 Co1 N5 91.11(3) 10_557 11
N5 Co1 N5 176.73(7) . 11
N1 Co1 N5' 98.89(3) . .
N1 Co1 N5' 98.89(3) 10_557 .
N5 Co1 N5' 165.27(6) . .
N5 Co1 N5' 11.47(6) 11 .
N1 Co1 N3 88.67(8) . .
N1 Co1 N3 177.30(7) 10_557 .
N5 Co1 N3 88.83(3) . .
N5 Co1 N3 88.83(3) 11 .
N5' Co1 N3 80.67(3) . .
N1 Co1 N5' 98.89(3) . 11
N1 Co1 N5' 98.89(3) 10_557 11
N5 Co1 N5' 11.47(6) . 11
N5 Co1 N5' 165.26(6) 11 11
N5' Co1 N5' 153.79(9) . 11
N3 Co1 N5' 80.67(3) . 11
N1 Co1 N3 177.30(7) . 10_557
N1 Co1 N3 88.66(8) 10_557 10_557
N5 Co1 N3 88.83(3) . 10_557
N5 Co1 N3 88.83(3) 11 10_557
N5' Co1 N3 80.66(3) . 10_557
N3 Co1 N3 88.63(9) . 10_557
N5' Co1 N3 80.67(3) 11 10_557
N1 Co1 N3' 106.68(9) . 10_557
N1 Co1 N3' 159.28(9) 10_557 10_557
N5 Co1 N3' 88.54(3) . 10_557
N5 Co1 N3' 88.53(3) 11 10_557
N5' Co1 N3' 78.27(4) . 10_557
N3 Co1 N3' 18.01(7) . 10_557
N5' Co1 N3' 78.28(4) 11 10_557
N3 Co1 N3' 70.62(8) 10_557 10_557
N1 Co1 N3' 159.28(9) . .
N1 Co1 N3' 106.68(9) 10_557 .
N5 Co1 N3' 88.54(3) . .
N5 Co1 N3' 88.54(3) 11 .
N5' Co1 N3' 78.27(4) . .
N3 Co1 N3' 70.62(8) . .
N5' Co1 N3' 78.27(4) 11 .
N3 Co1 N3' 18.01(7) 10_557 .
N3' Co1 N3' 52.60(12) 10_557 .
C2 Ni1 C2 180.0 9_566 .
C2 Ni1 C1 90.0 9_566 .
C2 Ni1 C1 90.000(1) . .
C2 Ni1 C1 90.001(1) 9_566 9_566
C2 Ni1 C1 90.0 . 9_566
C1 Ni1 C1 180.0 . 9_566
C1 N1 Co1 166.9(2) . .
N1 C1 Ni1 176.1(3) . .
N2 C2 Ni1 180.0 . .
N4 C3 N6 109.47(8) . .
N4 C3 C9 123.64(10) . 10_557
N6 C3 C9 17.79(7) . 10_557
N4 C3 H3A 109.8 . .
N6 C3 H3A 109.8 . .
C9 C3 H3A 93.5 10_557 .
N4 C3 H3B 109.8 . .
N6 C3 H3B 109.7 . .
C9 C3 H3B 110.0 10_557 .
H3A C3 H3B 108.3 . .
N4 C4 N3 67.29(13) 11 .
N4 C4 C6 62.53(13) 11 11
N3 C4 C6 114.38(18) . 11
N4 C4 C5 105.75(16) 11 .
N3 C4 C5 104.23(15) . .
C6 C4 C5 56.21(13) 11 .
N4 C4 C4 108.63(10) 11 11
N3 C4 C4 55.53(10) . 11
C6 C4 C4 105.54(12) 11 11
C5 C4 C4 58.24(9) . 11
N4 C4 H4A 95.4 11 .
N3 C4 H4A 127.9 . .
C6 C4 H4A 96.7 11 .
C5 C4 H4A 127.9 . .
C4 C4 H4A 152.8 11 .
C6 C5 C6 116.2(2) 11 .
C6 C5 C4 112.50(19) 11 11
C6 C5 C4 59.27(13) . 11
C6 C5 C4 59.27(13) 11 .
C6 C5 C4 112.50(19) . .
C4 C5 C4 63.51(18) 11 .
C6 C5 H5A 93.5 11 .
C6 C5 H5A 123.8 . .
C4 C5 H5A 149.5 11 .
C4 C5 H5A 123.7 . .
C5 C6 N4 103.60(17) . .
C5 C6 C4 64.52(15) . 11
N4 C6 C4 51.28(12) . 11
C5 C6 H6A 128.2 . .
N4 C6 H6A 128.1 . .
C4 C6 H6A 148.2 11 .
C8 C7 N6 99.9(4) 10_557 .
C8 C7 C8 40.1(4) 10_557 .
N6 C7 C8 103.29(17) . .
C8 C7 C9 79.0(4) 10_557 10_557
N6 C7 C9 23.46(9) . 10_557
C8 C7 C9 93.88(17) . 10_557
C8 C7 C7 55.2(4) 10_557 10_557
N6 C7 C7 102.91(10) . 10_557
C8 C7 C7 15.05(11) . 10_557
C9 C7 C7 99.38(12) 10_557 10_557
C8 C7 H7A 118.5 10_557 .
N6 C7 H7A 128.3 . .
C8 C7 H7A 128.4 . .
C9 C7 H7A 133.2 10_557 .
C7 C7 H7A 126.8 10_557 .
C7 C8 C8 124.8(4) 10_557 10_557
C7 C8 C7 109.8(4) 10_557 .
C8 C8 C7 15.05(11) 10_557 .
C7 C8 C9 83.1(4) 10_557 .
C8 C8 C9 110.06(13) 10_557 .
C7 C8 C9 110.8(2) . .
C7 C8 N6 63.1(4) 10_557 10_557
C8 C8 N6 111.85(10) 10_557 10_557
C7 C8 N6 106.46(18) . 10_557
C9 C8 N6 22.55(9) . 10_557
C7 C8 C9 119.3(4) 10_557 10_557
C8 C8 C9 40.05(9) 10_557 10_557
C7 C8 C9 43.72(12) . 10_557
C9 C8 C9 70.00(17) . 10_557
N6 C8 C9 74.91(13) 10_557 10_557
C7 C8 H8A 78.7 10_557 .
C8 C8 H8A 123.4 10_557 .
C7 C8 H8A 124.7 . .
C9 C8 H8A 124.5 . .
N6 C8 H8A 124.2 10_557 .
C9 C8 H8A 159.9 10_557 .
N6 C9 N5 84.5(3) 10_557 .
N6 C9 C8 85.4(3) 10_557 .
N5 C9 C8 106.41(18) . .
N6 C9 C7 69.5(2) 10_557 10_557
N5 C9 C7 111.28(17) . 10_557
C8 C9 C7 17.83(12) . 10_557
N6 C9 C3 53.3(2) 10_557 10_557
N5 C9 C3 108.01(15) . 10_557
C8 C9 C3 121.59(16) . 10_557
C7 C9 C3 104.31(14) 10_557 10_557
N6 C9 C8 90.4(3) 10_557 10_557
N5 C9 C8 77.59(13) . 10_557
C8 C9 C8 29.90(14) . 10_557
C7 C9 C8 42.39(12) 10_557 10_557
C3 C9 C8 141.19(12) 10_557 10_557
N6 C9 C9 96.7(3) 10_557 10_557
N5 C9 C9 39.68(11) . 10_557
C8 C9 C9 69.95(13) . 10_557
C7 C9 C9 80.62(12) 10_557 10_557
C3 C9 C9 142.40(8) 10_557 10_557
C8 C9 C9 40.05(9) 10_557 10_557
N6 C9 H9A 98.3 10_557 .
N5 C9 H9A 126.7 . .
C8 C9 H9A 126.9 . .
C7 C9 H9A 119.5 10_557 .
C3 C9 H9A 45.8 10_557 .
C8 C9 H9A 154.7 10_557 .
C9 C9 H9A 158.2 10_557 .
C4 N3 C4 68.94(19) . 11
C4 N3 N4 106.35(14) . .
C4 N3 N4 50.55(10) 11 .
C4 N3 N4 50.55(10) . 11
C4 N3 N4 106.34(14) 11 11
N4 N3 N4 108.17(12) . 11
C4 N3 Co1 131.45(11) . .
C4 N3 Co1 131.46(11) 11 .
N4 N3 Co1 119.85(7) . .
N4 N3 Co1 119.85(7) 11 .
C4 N4 C6 66.18(14) 11 .
C4 N4 N3 62.16(12) 11 .
C6 N4 N3 113.28(12) . .
C4 N4 C3 142.71(12) 11 .
C6 N4 C3 124.53(11) . .
N3 N4 C3 122.18(10) . .
C9 N5 C9 100.6(2) 10_557 .
C9 N5 N6 106.72(16) 10_557 10_557
C9 N5 N6 23.79(9) . 10_557
C9 N5 N6 23.79(9) 10_557 .
C9 N5 N6 106.72(16) . .
N6 N5 N6 102.77(14) 10_557 .
C9 N5 Co1 129.62(11) 10_557 .
C9 N5 Co1 129.62(11) . .
N6 N5 Co1 120.68(8) 10_557 .
N6 N5 Co1 120.68(8) . .
C9 N6 C7 87.1(3) 10_557 .
C9 N6 N5 71.7(3) 10_557 .
C7 N6 N5 112.77(14) . .
C9 N6 C8 72.0(3) 10_557 10_557
C7 N6 C8 17.05(11) . 10_557
N5 N6 C8 99.61(13) . 10_557
C9 N6 C3 109.0(3) 10_557 .
C7 N6 C3 126.27(13) . .
N5 N6 C3 120.96(12) . .
C8 N6 C3 138.04(14) 10_557 .
N4' C3' N6' 109.75(12) . .
N4' C3' C9' 122.61(13) . 10_557
N6' C3' C9' 15.41(7) . 10_557
N4' C3' H3'A 109.9 . .
N6' C3' H3'A 109.9 . .
C9' C3' H3'A 96.1 10_557 .
N4' C3' H3'B 109.6 . .
N6' C3' H3'B 109.6 . .
C9' C3' H3'B 109.1 10_557 .
H3'A C3' H3'B 108.2 . .
N3' C4' C5' 104.2(2) . .
N3' C4' N4' 58.68(14) . 11
C5' C4' N4' 56.27(13) . 11
N3' C4' C4' 88.03(14) . 10_557
C5' C4' C4' 159.34(13) . 10_557
N4' C4' C4' 142.74(9) 11 10_557
N3' C4' H4'A 127.9 . .
C5' C4' H4'A 127.9 . .
N4' C4' H4'A 151.0 11 .
C4' C4' H4'A 42.9 10_557 .
N4' C5' C6' 57.33(13) 11 .
N4' C5' C4' 65.61(15) 11 .
C6' C5' C4' 111.4(2) . .
N4' C5' H5'A 147.6 11 .
C6' C5' H5'A 124.2 . .
C4' C5' H5'A 124.3 . .
N4' C6' N4' 57.73(12) . 11
N4' C6' C5' 60.40(12) . 11
N4' C6' C5' 104.20(18) 11 11
N4' C6' C5' 104.20(18) . .
N4' C6' C5' 60.40(12) 11 .
C5' C6' C5' 99.9(2) 11 .
N4' C6' H6'A 127.8 . .
N4' C6' H6'A 146.7 11 .
C5' C6' H6'A 105.2 11 .
C5' C6' H6'A 128.0 . .
C8' C7' C9' 85.7(3) 10_557 10_557
C8' C7' N6' 108.6(3) 10_557 .
C9' C7' N6' 29.82(12) 10_557 .
C8' C7' C8' 16.37(18) 10_557 .
C9' C7' C8' 87.44(19) 10_557 .
N6' C7' C8' 104.05(19) . .
C8' C7' C7' 33.1(2) 10_557 10_557
C9' C7' C7' 89.44(15) 10_557 10_557
N6' C7' C7' 98.31(11) . 10_557
C8' C7' C7' 16.70(13) . 10_557
C8' C7' H7'A 121.4 10_557 .
C9' C7' H7'A 138.0 10_557 .
N6' C7' H7'A 128.0 . .
C8' C7' H7'A 127.9 . .
C7' C7' H7'A 131.3 10_557 .
C8' C8' C7' 146.9(2) 10_557 10_557
C8' C8' C7' 16.69(13) 10_557 .
C7' C8' C7' 130.2(4) 10_557 .
C8' C8' C9' 115.58(14) 10_557 .
C7' C8' C9' 62.7(3) 10_557 .
C7' C8' C9' 111.3(2) . .
C8' C8' N6' 118.19(10) 10_557 10_557
C7' C8' N6' 47.3(2) 10_557 10_557
C7' C8' N6' 107.71(19) . 10_557
C9' C8' N6' 21.97(10) . 10_557
C8' C8' C9' 43.59(11) 10_557 10_557
C7' C8' C9' 122.2(3) 10_557 10_557
C7' C8' C9' 42.88(13) . 10_557
C9' C8' C9' 72.0(2) . 10_557
N6' C8' C9' 77.83(14) 10_557 10_557
C8' C8' H8'A 117.8 10_557 .
C7' C8' H8'A 80.4 10_557 .
C7' C8' H8'A 124.4 . .
C9' C8' H8'A 124.3 . .
N6' C8' H8'A 123.4 10_557 .
C9' C8' H8'A 157.4 10_557 .
N6' C9' C7' 81.8(2) 10_557 10_557
N6' C9' N5' 81.1(3) 10_557 .
C7' C9' N5' 120.4(2) 10_557 .
N6' C9' C8' 106.3(3) 10_557 .
C7' C9' C8' 31.61(15) 10_557 .
N5' C9' C8' 104.5(2) . .
N6' C9' C8' 109.6(2) 10_557 10_557
C7' C9' C8' 49.67(15) 10_557 10_557
N5' C9' C8' 84.56(16) . 10_557
C8' C9' C8' 20.83(15) . 10_557
N6' C9' C9' 107.8(2) 10_557 10_557
C7' C9' C9' 90.56(15) 10_557 10_557
N5' C9' C9' 43.55(13) . 10_557
C8' C9' C9' 64.42(14) . 10_557
C8' C9' C9' 43.59(11) 10_557 10_557
N6' C9' C3' 36.66(18) 10_557 10_557
C7' C9' C3' 100.66(16) 10_557 10_557
N5' C9' C3' 98.15(16) . 10_557
C8' C9' C3' 131.92(16) . 10_557
C8' C9' C3' 143.58(13) 10_557 10_557
C9' C9' C3' 138.22(8) 10_557 10_557
N6' C9' H9'A 84.3 10_557 .
C7' C9' H9'A 106.4 10_557 .
N5' C9' H9'A 127.7 . .
C8' C9' H9'A 127.8 . .
C8' C9' H9'A 147.2 10_557 .
C9' C9' H9'A 160.6 10_557 .
C3' C9' H9'A 48.7 10_557 .
C4' N3' C4' 106.2(2) 11 .
C4' N3' N4' 109.79(18) 11 11
C4' N3' N4' 66.70(12) . 11
C4' N3' N4' 66.71(12) 11 .
C4' N3' N4' 109.79(18) . .
N4' N3' N4' 54.63(12) 11 .
C4' N3' Co1 123.54(13) 11 .
C4' N3' Co1 123.54(13) . .
N4' N3' Co1 112.99(10) 11 .
N4' N3' Co1 112.99(10) . .
N4' N4' C6' 61.13(6) 11 .
N4' N4' C5' 108.18(10) 11 11
C6' N4' C5' 62.27(13) . 11
N4' N4' N3' 62.68(6) 11 .
C6' N4' N3' 110.38(11) . .
C5' N4' N3' 102.38(14) 11 .
N4' N4' C3' 145.44(5) 11 .
C6' N4' C3' 128.45(14) . .
C5' N4' C3' 104.27(12) 11 .
N3' N4' C3' 121.17(12) . .
N4' N4' C4' 106.45(9) 11 11
C6' N4' C4' 109.34(13) . 11
C5' N4' C4' 58.12(14) 11 11
N3' N4' C4' 54.62(12) . 11
C3' N4' C4' 100.50(12) . 11
C9' N5' C9' 92.9(3) 10_557 .
C9' N5' N6' 28.22(10) 10_557 .
C9' N5' N6' 109.56(19) . .
C9' N5' N6' 109.56(19) 10_557 10_557
C9' N5' N6' 28.22(10) . 10_557
N6' N5' N6' 114.06(17) . 10_557
C9' N5' Co1 132.57(13) 10_557 .
C9' N5' Co1 132.57(13) . .
N6' N5' Co1 117.39(10) . .
N6' N5' Co1 117.39(10) 10_557 .
C9' N6' C7' 68.4(2) 10_557 .
C9' N6' N5' 70.7(2) 10_557 .
C7' N6' N5' 110.67(16) . .
C9' N6' C3' 127.9(2) 10_557 .
C7' N6' C3' 126.71(14) . .
N5' N6' C3' 122.62(13) . .
C9' N6' C8' 51.7(2) 10_557 10_557
C7' N6' C8' 24.04(13) . 10_557
N5' N6' C8' 87.52(14) . 10_557
C3' N6' C8' 149.23(13) . 10_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.030(2) .
Co1 N1 2.030(2) 10_557
Co1 N5 2.1322(19) .
Co1 N5 2.1323(19) 11
Co1 N5' 2.147(2) .
Co1 N3 2.1466(17) .
Co1 N5' 2.147(2) 11
Co1 N3 2.1467(17) 10_557
Co1 N3' 2.152(2) 10_557
Co1 N3' 2.152(2) .
Ni1 C2 1.844(4) 9_566
Ni1 C2 1.844(4) .
Ni1 C1 1.877(3) .
Ni1 C1 1.877(3) 9_566
N1 C1 1.131(4) .
N2 C2 1.080(5) .
C3 N4 1.4570(15) .
C3 N6 1.4658(18) .
C3 C9 1.730(2) 10_557
C3 H3A 0.9599 .
C3 H3B 0.9600 .
C4 N4 1.150(2) 11
C4 N3 1.317(2) .
C4 C6 1.349(3) 11
C4 C5 1.416(3) .
C4 C4 1.491(4) 11
C4 H4A 0.9601 .
C5 C6 1.304(2) 11
C5 C6 1.304(2) .
C5 C4 1.416(3) 11
C5 H5A 0.9600 .
C6 N4 1.308(2) .
C6 C4 1.349(3) 11
C6 H6A 0.9600 .
C7 C8 0.432(3) 10_557
C7 N6 1.314(2) .
C7 C8 1.367(3) .
C7 C9 1.401(3) 10_557
C7 C7 1.567(4) 10_557
C7 H7A 0.9599 .
C8 C7 0.432(3) 10_557
C8 C8 1.073(5) 10_557
C8 C9 1.386(3) .
C8 N6 1.452(3) 10_557
C8 C9 2.023(3) 10_557
C8 H8A 0.9599 .
C9 N6 0.5586(19) 10_557
C9 N5 1.315(2) .
C9 C7 1.401(3) 10_557
C9 C3 1.730(2) 10_557
C9 C8 2.023(3) 10_557
C9 C9 2.023(4) 10_557
C9 H9A 0.9599 .
N3 C4 1.317(2) 11
N3 N4 1.3740(12) .
N3 N4 1.3741(12) 11
N4 C4 1.150(2) 11
N5 C9 1.315(2) 10_557
N5 N6 1.3784(16) 10_557
N5 N6 1.3784(16) .
N6 C9 0.5587(19) 10_557
N6 C8 1.452(3) 10_557
C3' N4' 1.4729(14) .
C3' N6' 1.474(2) .
C3' C9' 1.947(3) 10_557
C3' H3'A 0.9599 .
C3' H3'B 0.9599 .
C4' N3' 1.310(2) .
C4' C5' 1.376(3) .
C4' N4' 1.476(2) 11
C4' C4' 1.997(5) 10_557
C4' H4'A 0.9599 .
C5' N4' 1.348(2) 11
C5' C6' 1.372(3) .
C5' H5'A 0.9600 .
C6' N4' 1.305(2) .
C6' N4' 1.305(2) 11
C6' C5' 1.372(3) 11
C6' H6'A 0.9601 .
C7' C8' 0.724(3) 10_557
C7' C9' 1.227(3) 10_557
C7' N6' 1.306(3) .
C7' C8' 1.374(3) .
C7' C7' 1.923(4) 10_557
C7' H7'A 0.9601 .
C8' C8' 0.710(5) 10_557
C8' C7' 0.724(3) 10_557
C8' C9' 1.377(3) .
C8' N6' 1.683(3) 10_557
C8' C9' 1.801(3) 10_557
C8' H8'A 0.9600 .
C9' N6' 0.656(2) 10_557
C9' C7' 1.227(3) 10_557
C9' N5' 1.310(3) .
C9' C8' 1.801(3) 10_557
C9' C9' 1.899(5) 10_557
C9' C3' 1.947(3) 10_557
C9' H9'A 0.9600 .
N3' C4' 1.310(2) 11
N3' N4' 1.373(2) 11
N3' N4' 1.373(2) .
N4' N4' 1.2598(16) 11
N4' C5' 1.348(2) 11
N4' C4' 1.476(2) 11
N5' C9' 1.310(3) 10_557
N5' N6' 1.3710(17) .
N5' N6' 1.3710(17) 10_557
N6' C9' 0.656(2) 10_557
N6' C8' 1.683(3) 10_557
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Co1 N1 C1 180.001(4) 10_557 .
N5 Co1 N1 C1 88.81(3) . .
N5 Co1 N1 C1 -88.81(3) 11 .
N5' Co1 N1 C1 -80.34(4) . .
N3 Co1 N1 C1 0.000(4) . .
N5' Co1 N1 C1 80.34(4) 11 .
N3 Co1 N1 C1 -0.027(11) 10_557 .
N3' Co1 N1 C1 -0.001(4) 10_557 .
N3' Co1 N1 C1 0.000(5) . .
Co1 N1 C1 Ni1 0.000(17) . .
C2 Ni1 C1 N1 -90.001(12) 9_566 .
C2 Ni1 C1 N1 90.000(12) . .
C1 Ni1 C1 N1 113(4) 9_566 .
C2 Ni1 C2 N2 0(100) 9_566 .
C1 Ni1 C2 N2 0(100) . .
C1 Ni1 C2 N2 0(100) 9_566 .
N4 C4 C5 C6 -40.05(16) 11 11
N3 C4 C5 C6 -110.04(18) . 11
C4 C4 C5 C6 -142.52(15) 11 11
N4 C4 C5 C6 68.0(2) 11 .
N3 C4 C5 C6 -2.0(2) . .
C6 C4 C5 C6 108.0(2) 11 .
C4 C4 C5 C6 -34.48(12) 11 .
N4 C4 C5 C4 102.46(14) 11 11
N3 C4 C5 C4 32.48(17) . 11
C6 C4 C5 C4 142.52(15) 11 11
C6 C5 C6 N4 67.7(3) 11 .
C4 C5 C6 N4 -34.09(14) 11 .
C4 C5 C6 N4 2.0(2) . .
C6 C5 C6 C4 101.8(2) 11 11
C4 C5 C6 C4 36.12(16) . 11
C8 C7 C8 C7 180.000(2) 10_557 10_557
N6 C7 C8 C7 90.3(5) . 10_557
C9 C7 C8 C7 112.1(5) 10_557 10_557
N6 C7 C8 C8 -89.7(5) . 10_557
C9 C7 C8 C8 -67.9(5) 10_557 10_557
C7 C7 C8 C8 180.000(2) 10_557 10_557
C8 C7 C8 C9 90.0(5) 10_557 .
N6 C7 C8 C9 0.3(2) . .
C9 C7 C8 C9 22.07(17) 10_557 .
C7 C7 C8 C9 -90.0(5) 10_557 .
C8 C7 C8 N6 113.3(5) 10_557 10_557
N6 C7 C8 N6 23.67(17) . 10_557
C9 C7 C8 N6 45.44(17) 10_557 10_557
C7 C7 C8 N6 -66.7(5) 10_557 10_557
C8 C7 C8 C9 67.9(5) 10_557 10_557
N6 C7 C8 C9 -21.77(10) . 10_557
C7 C7 C8 C9 -112.1(5) 10_557 10_557
C7 C8 C9 N6 -25.8(5) 10_557 10_557
C8 C8 C9 N6 98.9(2) 10_557 10_557
C7 C8 C9 N6 82.8(3) . 10_557
C9 C8 C9 N6 98.9(2) 10_557 10_557
C7 C8 C9 N5 -108.7(4) 10_557 .
C8 C8 C9 N5 15.95(15) 10_557 .
C7 C8 C9 N5 -0.1(2) . .
N6 C8 C9 N5 -82.9(3) 10_557 .
C9 C8 C9 N5 15.94(15) 10_557 .
C8 C8 C9 C7 124.6(4) 10_557 10_557
C7 C8 C9 C7 108.6(5) . 10_557
N6 C8 C9 C7 25.8(5) 10_557 10_557
C9 C8 C9 C7 124.6(4) 10_557 10_557
C7 C8 C9 C3 15.3(4) 10_557 10_557
C8 C8 C9 C3 139.97(12) 10_557 10_557
C7 C8 C9 C3 123.93(18) . 10_557
N6 C8 C9 C3 41.1(2) 10_557 10_557
C9 C8 C9 C3 139.97(12) 10_557 10_557
C7 C8 C9 C8 -124.6(4) 10_557 10_557
C7 C8 C9 C8 -16.04(12) . 10_557
N6 C8 C9 C8 -98.9(2) 10_557 10_557
C9 C8 C9 C8 -0.002(1) 10_557 10_557
C7 C8 C9 C9 -124.6(4) 10_557 10_557
C8 C8 C9 C9 0.0 10_557 10_557
C7 C8 C9 C9 -16.04(12) . 10_557
N6 C8 C9 C9 -98.9(2) 10_557 10_557
N4 C4 N3 C4 -135.01(9) 11 11
C6 C4 N3 C4 -92.63(18) 11 11
C5 C4 N3 C4 -33.63(17) . 11
N4 C4 N3 N4 -100.34(13) 11 .
C6 C4 N3 N4 -57.95(19) 11 .
C5 C4 N3 N4 1.04(17) . .
C4 C4 N3 N4 34.67(6) 11 .
C6 C4 N3 N4 42.39(14) 11 11
C5 C4 N3 N4 101.39(16) . 11
C4 C4 N3 N4 135.01(9) 11 11
N4 C4 N3 Co1 97.65(13) 11 .
C6 C4 N3 Co1 140.04(15) 11 .
C5 C4 N3 Co1 -160.96(11) . .
C4 C4 N3 Co1 -127.33(16) 11 .
N1 Co1 N3 C4 -130.96(14) . .
N1 Co1 N3 C4 49.01(15) 10_557 .
N5 Co1 N3 C4 137.90(15) . .
N5 Co1 N3 C4 -39.82(15) 11 .
N5' Co1 N3 C4 -31.73(14) . .
N5' Co1 N3 C4 129.80(15) 11 .
N3 Co1 N3 C4 49.04(14) 10_557 .
N3' Co1 N3 C4 49.03(14) 10_557 .
N3' Co1 N3 C4 49.04(14) . .
N1 Co1 N3 C4 130.96(14) . 11
N1 Co1 N3 C4 -49.07(15) 10_557 11
N5 Co1 N3 C4 39.82(15) . 11
N5 Co1 N3 C4 -137.90(15) 11 11
N5' Co1 N3 C4 -129.80(15) . 11
N5' Co1 N3 C4 31.72(14) 11 11
N3 Co1 N3 C4 -49.04(14) 10_557 11
N3' Co1 N3 C4 -49.04(14) 10_557 11
N3' Co1 N3 C4 -49.04(14) . 11
N1 Co1 N3 N4 69.03(9) . .
N1 Co1 N3 N4 -111.00(10) 10_557 .
N5 Co1 N3 N4 -22.11(10) . .
N5 Co1 N3 N4 160.17(10) 11 .
N5' Co1 N3 N4 168.26(10) . .
N5' Co1 N3 N4 -30.21(9) 11 .
N3 Co1 N3 N4 -110.97(9) 10_557 .
N3' Co1 N3 N4 -110.98(9) 10_557 .
N3' Co1 N3 N4 -110.97(9) . .
N1 Co1 N3 N4 -69.03(9) . 11
N1 Co1 N3 N4 110.94(10) 10_557 11
N5 Co1 N3 N4 -160.17(10) . 11
N5 Co1 N3 N4 22.11(10) 11 11
N5' Co1 N3 N4 30.21(9) . 11
N5' Co1 N3 N4 -168.26(10) 11 11
N3 Co1 N3 N4 110.97(9) 10_557 11
N3' Co1 N3 N4 110.97(9) 10_557 11
N3' Co1 N3 N4 110.97(9) . 11
C5 C6 N4 C4 40.42(16) . 11
C5 C6 N4 N3 -1.35(18) . .
C4 C6 N4 N3 -41.77(14) 11 .
C5 C6 N4 C3 179.17(11) . .
C4 C6 N4 C3 138.75(14) 11 .
C4 N3 N4 C4 -43.43(15) . 11
N4 N3 N4 C4 -96.52(15) 11 11
Co1 N3 N4 C4 121.09(14) . 11
C4 N3 N4 C6 0.14(16) . .
C4 N3 N4 C6 43.57(15) 11 .
N4 N3 N4 C6 -52.95(16) 11 .
Co1 N3 N4 C6 164.66(11) . .
C4 N3 N4 C3 179.63(11) . .
C4 N3 N4 C3 -136.94(14) 11 .
N4 N3 N4 C3 126.54(10) 11 .
Co1 N3 N4 C3 -15.86(13) . .
N6 C3 N4 C4 -20.5(2) . 11
C9 C3 N4 C4 -32.6(3) 10_557 11
N6 C3 N4 C6 -115.91(13) . .
C9 C3 N4 C6 -127.99(15) 10_557 .
N6 C3 N4 N3 64.66(12) . .
C9 C3 N4 N3 52.58(15) 10_557 .
N6 C9 N5 C9 -107.4(3) 10_557 10_557
C8 C9 N5 C9 -23.8(2) . 10_557
C7 C9 N5 C9 -42.0(2) 10_557 10_557
C3 C9 N5 C9 -155.90(8) 10_557 10_557
C8 C9 N5 C9 -15.78(15) 10_557 10_557
C8 C9 N5 N6 83.6(3) . 10_557
C7 C9 N5 N6 65.5(2) 10_557 10_557
C3 C9 N5 N6 -48.5(2) 10_557 10_557
C8 C9 N5 N6 91.7(3) 10_557 10_557
C9 C9 N5 N6 107.4(3) 10_557 10_557
N6 C9 N5 N6 -83.7(3) 10_557 .
C8 C9 N5 N6 -0.14(17) . .
C7 C9 N5 N6 -18.28(19) 10_557 .
C3 C9 N5 N6 -132.21(11) 10_557 .
C8 C9 N5 N6 7.92(10) 10_557 .
C9 C9 N5 N6 23.70(8) 10_557 .
N6 C9 N5 Co1 76.4(3) 10_557 .
C8 C9 N5 Co1 159.97(12) . .
C7 C9 N5 Co1 141.83(14) 10_557 .
C3 C9 N5 Co1 27.90(18) 10_557 .
C8 C9 N5 Co1 168.03(12) 10_557 .
C9 C9 N5 Co1 -176.2(2) 10_557 .
N1 Co1 N5 C9 -40.54(16) . 10_557
N1 Co1 N5 C9 -134.60(15) 10_557 10_557
N5 Co1 N5 C9 92.43(14) 11 10_557
N5' Co1 N5 C9 92.43(14) . 10_557
N3 Co1 N5 C9 48.10(15) . 10_557
N5' Co1 N5 C9 92.43(14) 11 10_557
N3 Co1 N5 C9 136.76(15) 10_557 10_557
N3' Co1 N5 C9 66.12(15) 10_557 10_557
N3' Co1 N5 C9 118.74(15) . 10_557
N1 Co1 N5 C9 134.60(15) . .
N1 Co1 N5 C9 40.54(16) 10_557 .
N5 Co1 N5 C9 -92.43(14) 11 .
N5' Co1 N5 C9 -92.43(14) . .
N3 Co1 N5 C9 -136.76(15) . .
N5' Co1 N5 C9 -92.43(14) 11 .
N3 Co1 N5 C9 -48.10(15) 10_557 .
N3' Co1 N5 C9 -118.74(15) 10_557 .
N3' Co1 N5 C9 -66.12(15) . .
N1 Co1 N5 N6 161.72(10) . 10_557
N1 Co1 N5 N6 67.66(11) 10_557 10_557
N5 Co1 N5 N6 -65.31(8) 11 10_557
N5' Co1 N5 N6 -65.31(8) . 10_557
N3 Co1 N5 N6 -109.63(10) . 10_557
N5' Co1 N5 N6 -65.31(8) 11 10_557
N3 Co1 N5 N6 -20.98(9) 10_557 10_557
N3' Co1 N5 N6 -91.62(11) 10_557 10_557
N3' Co1 N5 N6 -38.99(10) . 10_557
N1 Co1 N5 N6 -67.66(11) . .
N1 Co1 N5 N6 -161.72(10) 10_557 .
N5 Co1 N5 N6 65.31(8) 11 .
N5' Co1 N5 N6 65.31(8) . .
N3 Co1 N5 N6 20.98(9) . .
N5' Co1 N5 N6 65.31(8) 11 .
N3 Co1 N5 N6 109.63(10) 10_557 .
N3' Co1 N5 N6 38.99(10) 10_557 .
N3' Co1 N5 N6 91.62(11) . .
C8 C7 N6 C9 27.5(5) 10_557 10_557
C8 C7 N6 C9 68.3(3) . 10_557
C7 C7 N6 C9 83.8(3) 10_557 10_557
C8 C7 N6 N5 -41.3(4) 10_557 .
C8 C7 N6 N5 -0.39(17) . .
C9 C7 N6 N5 -68.7(3) 10_557 .
C7 C7 N6 N5 15.05(9) 10_557 .
C8 C7 N6 C8 40.9(4) . 10_557
C9 C7 N6 C8 -27.5(5) 10_557 10_557
C7 C7 N6 C8 56.3(4) 10_557 10_557
C8 C7 N6 C3 138.9(4) 10_557 .
C8 C7 N6 C3 179.78(11) . .
C9 C7 N6 C3 111.4(3) 10_557 .
C7 C7 N6 C3 -164.78(7) 10_557 .
C9 N5 N6 C9 -78.3(3) . 10_557
N6 N5 N6 C9 -102.5(3) 10_557 10_557
Co1 N5 N6 C9 119.5(3) . 10_557
C9 N5 N6 C7 78.6(3) 10_557 .
C9 N5 N6 C7 0.35(16) . .
N6 N5 N6 C7 -23.93(15) 10_557 .
Co1 N5 N6 C7 -161.91(10) . .
C9 N5 N6 C8 67.3(3) 10_557 10_557
C9 N5 N6 C8 -10.96(14) . 10_557
N6 N5 N6 C8 -35.24(12) 10_557 10_557
Co1 N5 N6 C8 -173.22(10) . 10_557
C9 N5 N6 C3 -101.6(3) 10_557 .
C9 N5 N6 C3 -179.81(10) . .
N6 N5 N6 C3 155.91(7) 10_557 .
Co1 N5 N6 C3 17.93(12) . .
N4 C3 N6 C9 -145.2(3) . 10_557
N4 C3 N6 C7 114.13(14) . .
C9 C3 N6 C7 -100.6(3) 10_557 .
N4 C3 N6 N5 -65.68(11) . .
C9 C3 N6 N5 79.5(3) 10_557 .
N4 C3 N6 C8 130.89(13) . 10_557
C9 C3 N6 C8 -83.9(3) 10_557 10_557
N3' C4' C5' N4' -35.55(14) . 11
C4' C4' C5' N4' -160.3(3) 10_557 11
N3' C4' C5' C6' -0.1(2) . .
N4' C4' C5' C6' 35.43(14) 11 .
C4' C4' C5' C6' -124.9(3) 10_557 .
N4' C5' C6' N4' 39.01(12) 11 .
C4' C5' C6' N4' 0.2(2) . .
C4' C5' C6' N4' -38.85(16) . 11
N4' C5' C6' C5' 100.78(18) 11 11
C4' C5' C6' C5' 61.9(3) . 11
C9' C7' C8' C8' -83.4(5) 10_557 10_557
N6' C7' C8' C8' -108.4(5) . 10_557
C7' C7' C8' C8' 179.988(9) 10_557 10_557
C8' C7' C8' C7' -179.988(5) 10_557 10_557
C9' C7' C8' C7' 96.6(4) 10_557 10_557
N6' C7' C8' C7' 71.6(5) . 10_557
C8' C7' C8' C9' 108.4(5) 10_557 .
C9' C7' C8' C9' 24.98(19) 10_557 .
N6' C7' C8' C9' 0.0(2) . .
C7' C7' C8' C9' -71.6(5) 10_557 .
C8' C7' C8' N6' 131.4(4) 10_557 10_557
C9' C7' C8' N6' 48.00(18) 10_557 10_557
N6' C7' C8' N6' 23.02(18) . 10_557
C7' C7' C8' N6' -48.6(4) 10_557 10_557
C8' C7' C8' C9' 83.4(5) 10_557 10_557
N6' C7' C8' C9' -24.98(12) . 10_557
C7' C7' C8' C9' -96.6(5) 10_557 10_557
C8' C8' C9' N6' 102.3(3) 10_557 10_557
C7' C8' C9' N6' -40.7(4) 10_557 10_557
C7' C8' C9' N6' 84.7(3) . 10_557
C9' C8' C9' N6' 102.3(3) 10_557 10_557
C8' C8' C9' C7' 143.0(3) 10_557 10_557
C7' C8' C9' C7' 125.4(4) . 10_557
N6' C8' C9' C7' 40.7(4) 10_557 10_557
C9' C8' C9' C7' 143.0(3) 10_557 10_557
C8' C8' C9' N5' 17.59(18) 10_557 .
C7' C8' C9' N5' -125.4(3) 10_557 .
C7' C8' C9' N5' 0.0(2) . .
N6' C8' C9' N5' -84.7(3) 10_557 .
C9' C8' C9' N5' 17.59(18) 10_557 .
C7' C8' C9' C8' -143.0(3) 10_557 10_557
C7' C8' C9' C8' -17.59(13) . 10_557
N6' C8' C9' C8' -102.3(3) 10_557 10_557
C9' C8' C9' C8' 0.0 10_557 10_557
C8' C8' C9' C9' 0.0 10_557 10_557
C7' C8' C9' C9' -143.0(3) 10_557 10_557
C7' C8' C9' C9' -17.59(13) . 10_557
N6' C8' C9' C9' -102.3(3) 10_557 10_557
C8' C8' C9' C3' 132.95(17) 10_557 10_557
C7' C8' C9' C3' -10.0(3) 10_557 10_557
C7' C8' C9' C3' 115.4(2) . 10_557
N6' C8' C9' C3' 30.62(18) 10_557 10_557
C9' C8' C9' C3' 132.95(17) 10_557 10_557
C5' C4' N3' C4' -70.5(3) . 11
N4' C4' N3' C4' -105.0(2) 11 11
C4' C4' N3' C4' 92.63(19) 10_557 11
C5' C4' N3' N4' 34.48(14) . 11
C4' C4' N3' N4' -162.38(7) 10_557 11
C5' C4' N3' N4' 0.0(2) . .
N4' C4' N3' N4' -34.44(11) 11 .
C4' C4' N3' N4' 163.17(10) 10_557 .
C5' C4' N3' Co1 137.47(17) . .
N4' C4' N3' Co1 102.99(15) 11 .
C4' C4' N3' Co1 -59.39(14) 10_557 .
N1 Co1 N3' C4' -73.64(19) . 11
N1 Co1 N3' C4' 106.36(19) 10_557 11
N5 Co1 N3' C4' -162.92(19) . 11
N5 Co1 N3' C4' 15.63(19) 11 11
N5' Co1 N3' C4' 10.47(18) . 11
N3 Co1 N3' C4' -73.64(19) . 11
N5' Co1 N3' C4' -157.8(2) 11 11
N3 Co1 N3' C4' 106.35(19) 10_557 11
N3' Co1 N3' C4' -73.64(19) 10_557 11
N1 Co1 N3' C4' 73.64(19) . .
N1 Co1 N3' C4' -106.36(19) 10_557 .
N5 Co1 N3' C4' -15.64(19) . .
N5 Co1 N3' C4' 162.92(19) 11 .
N5' Co1 N3' C4' 157.8(2) . .
N3 Co1 N3' C4' 73.64(19) . .
N5' Co1 N3' C4' -10.47(18) 11 .
N3 Co1 N3' C4' -106.36(19) 10_557 .
N3' Co1 N3' C4' 73.64(19) 10_557 .
N1 Co1 N3' N4' 150.10(8) . 11
N1 Co1 N3' N4' -29.90(8) 10_557 11
N5 Co1 N3' N4' 60.82(8) . 11
N5 Co1 N3' N4' -120.63(8) 11 11
N5' Co1 N3' N4' -125.79(9) . 11
N3 Co1 N3' N4' 150.10(8) . 11
N5' Co1 N3' N4' 65.99(7) 11 11
N3 Co1 N3' N4' -29.91(8) 10_557 11
N3' Co1 N3' N4' 150.10(8) 10_557 11
N1 Co1 N3' N4' -150.10(8) . .
N1 Co1 N3' N4' 29.90(8) 10_557 .
N5 Co1 N3' N4' 120.62(8) . .
N5 Co1 N3' N4' -60.82(8) 11 .
N5' Co1 N3' N4' -65.99(7) . .
N3 Co1 N3' N4' -150.10(8) . .
N5' Co1 N3' N4' 125.79(9) 11 .
N3 Co1 N3' N4' 29.90(8) 10_557 .
N3' Co1 N3' N4' -150.10(8) 10_557 .
C5' C6' N4' N4' -133.81(15) 11 11
C5' C6' N4' N4' -40.33(11) . 11
N4' C6' N4' C5' 133.81(15) 11 11
C5' C6' N4' C5' 93.5(2) . 11
N4' C6' N4' N3' 40.20(12) 11 .
C5' C6' N4' N3' -93.61(15) 11 .
C5' C6' N4' N3' -0.13(17) . .
N4' C6' N4' C3' -139.73(7) 11 .
C5' C6' N4' C3' 86.46(17) 11 .
C5' C6' N4' C3' 179.94(12) . .
N4' C6' N4' C4' 98.58(11) 11 11
C5' C6' N4' C4' -35.23(16) 11 11
C5' C6' N4' C4' 58.25(17) . 11
C4' N3' N4' N4' 139.26(13) 11 11
C4' N3' N4' N4' 39.57(12) . 11
Co1 N3' N4' N4' -102.66(7) . 11
C4' N3' N4' C6' 99.75(14) 11 .
C4' N3' N4' C6' 0.07(17) . .
N4' N3' N4' C6' -39.51(11) 11 .
Co1 N3' N4' C6' -142.17(9) . .
C4' N3' N4' C5' 35.00(16) 11 11
C4' N3' N4' C5' -64.68(18) . 11
N4' N3' N4' C5' -104.26(12) 11 11
Co1 N3' N4' C5' 153.09(12) . 11
C4' N3' N4' C3' -80.31(15) 11 .
C4' N3' N4' C3' 180.00(12) . .
N4' N3' N4' C3' 140.43(7) 11 .
Co1 N3' N4' C3' 37.77(11) . .
C4' N3' N4' C4' -99.7(2) . 11
N4' N3' N4' C4' -139.26(13) 11 11
Co1 N3' N4' C4' 118.08(13) . 11
N6' C3' N4' N4' 117.39(11) . 11
C9' C3' N4' N4' 107.90(14) 10_557 11
N6' C3' N4' C6' -148.83(12) . .
C9' C3' N4' C6' -158.32(13) 10_557 .
N6' C3' N4' C5' -83.10(15) . 11
C9' C3' N4' C5' -92.59(16) 10_557 11
N6' C3' N4' N3' 31.25(12) . .
C9' C3' N4' N3' 21.76(14) 10_557 .
N6' C3' N4' C4' -23.57(12) . 11
C9' C3' N4' C4' -33.06(14) 10_557 11
N6' C9' N5' C9' -128.0(2) 10_557 10_557
C7' C9' N5' C9' -53.0(3) 10_557 10_557
C8' C9' N5' C9' -23.3(2) . 10_557
C8' C9' N5' C9' -17.11(17) 10_557 10_557
C3' C9' N5' C9' -160.52(8) 10_557 10_557
N6' C9' N5' N6' -104.7(2) 10_557 .
C7' C9' N5' N6' -29.7(3) 10_557 .
C8' C9' N5' N6' 0.0(2) . .
C8' C9' N5' N6' 6.20(14) 10_557 .
C9' C9' N5' N6' 23.30(8) 10_557 .
C3' C9' N5' N6' -137.21(12) 10_557 .
C7' C9' N5' N6' 74.9(2) 10_557 10_557
C8' C9' N5' N6' 104.7(3) . 10_557
C8' C9' N5' N6' 110.8(2) 10_557 10_557
C9' C9' N5' N6' 128.0(2) 10_557 10_557
C3' C9' N5' N6' -32.56(16) 10_557 10_557
N6' C9' N5' Co1 67.0(3) 10_557 .
C7' C9' N5' Co1 141.9(2) 10_557 .
C8' C9' N5' Co1 171.64(14) . .
C8' C9' N5' Co1 177.84(15) 10_557 .
C9' C9' N5' Co1 -165.1(3) 10_557 .
C3' C9' N5' Co1 34.42(19) 10_557 .
N1 Co1 N5' C9' -127.54(18) . 10_557
N1 Co1 N5' C9' -31.99(19) 10_557 10_557
N5 Co1 N5' C9' 100.23(18) . 10_557
N5 Co1 N5' C9' -79.77(18) 11 10_557
N3 Co1 N5' C9' 145.31(18) . 10_557
N5' Co1 N5' C9' 100.23(18) 11 10_557
N3 Co1 N5' C9' 55.16(18) 10_557 10_557
N3' Co1 N5' C9' 127.14(19) 10_557 10_557
N3' Co1 N5' C9' 73.33(18) . 10_557
N1 Co1 N5' C9' 31.99(19) . .
N1 Co1 N5' C9' 127.54(18) 10_557 .
N5 Co1 N5' C9' -100.23(18) . .
N5 Co1 N5' C9' 79.77(18) 11 .
N3 Co1 N5' C9' -55.16(18) . .
N5' Co1 N5' C9' -100.23(18) 11 .
N3 Co1 N5' C9' -145.31(18) 10_557 .
N3' Co1 N5' C9' -73.33(18) 10_557 .
N3' Co1 N5' C9' -127.14(19) . .
N1 Co1 N5' N6' -156.88(11) . .
N1 Co1 N5' N6' -61.34(12) 10_557 .
N5 Co1 N5' N6' 70.89(10) . .
N5 Co1 N5' N6' -109.11(10) 11 .
N3 Co1 N5' N6' 115.96(11) . .
N5' Co1 N5' N6' 70.89(10) 11 .
N3 Co1 N5' N6' 25.82(10) 10_557 .
N3' Co1 N5' N6' 97.80(12) 10_557 .
N3' Co1 N5' N6' 43.98(11) . .
N1 Co1 N5' N6' 61.34(12) . 10_557
N1 Co1 N5' N6' 156.88(11) 10_557 10_557
N5 Co1 N5' N6' -70.89(10) . 10_557
N5 Co1 N5' N6' 109.11(10) 11 10_557
N3 Co1 N5' N6' -25.82(10) . 10_557
N5' Co1 N5' N6' -70.89(10) 11 10_557
N3 Co1 N5' N6' -115.96(11) 10_557 10_557
N3' Co1 N5' N6' -43.98(11) 10_557 10_557
N3' Co1 N5' N6' -97.79(12) . 10_557
C8' C7' N6' C9' 41.7(3) 10_557 10_557
C8' C7' N6' C9' 58.1(3) . 10_557
C7' C7' N6' C9' 74.0(2) 10_557 10_557
C8' C7' N6' N5' -16.4(3) 10_557 .
C9' C7' N6' N5' -58.1(2) 10_557 .
C8' C7' N6' N5' 0.00(18) . .
C7' C7' N6' N5' 15.99(9) 10_557 .
C8' C7' N6' C3' 163.6(2) 10_557 .
C9' C7' N6' C3' 121.9(3) 10_557 .
C8' C7' N6' C3' 180.00(11) . .
C7' C7' N6' C3' -164.00(8) 10_557 .
C9' C7' N6' C8' -41.7(3) 10_557 10_557
C8' C7' N6' C8' 16.39(19) . 10_557
C7' C7' N6' C8' 32.4(3) 10_557 10_557
C9' N5' N6' C9' -56.7(3) . 10_557
N6' N5' N6' C9' -86.8(3) 10_557 10_557
Co1 N5' N6' C9' 130.2(2) . 10_557
C9' N5' N6' C7' 56.7(2) 10_557 .
C9' N5' N6' C7' 0.00(18) . .
N6' N5' N6' C7' -30.07(19) 10_557 .
Co1 N5' N6' C7' -173.08(11) . .
C9' N5' N6' C3' -123.3(2) 10_557 .
C9' N5' N6' C3' 180.00(12) . .
N6' N5' N6' C3' 149.93(11) 10_557 .
Co1 N5' N6' C3' 6.92(14) . .
C9' N5' N6' C8' 50.1(2) 10_557 10_557
C9' N5' N6' C8' -6.61(15) . 10_557
N6' N5' N6' C8' -36.67(16) 10_557 10_557
Co1 N5' N6' C8' -179.68(11) . 10_557
N4' C3' N6' C9' -148.5(3) . 10_557
N4' C3' N6' C7' 121.61(14) . .
C9' C3' N6' C7' -89.9(4) 10_557 .
N4' C3' N6' N5' -58.39(11) . .
C9' C3' N6' N5' 90.1(3) 10_557 .
N4' C3' N6' C8' 134.59(16) . 10_557
C9' C3' N6' C8' -76.9(4) 10_557 10_557
