#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/77/2237707.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_2237707
loop_
_publ_author_name
'Jia, Yong-Yan'
'Fan, Jing-Jing'
'Yin, Xiang-Ge'
'Zhao, Wen-Long'
_publ_section_title
;
 Bis{1-[(1H-benzimidazol-1-yl)methyl]-1H-imidazole-κN³}bis(3,5-dicarboxybenzoato-κ²O¹,O^1'^)nickel(II)
 octahydrate
;
_journal_coeditor_code           SU2557
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m184
_journal_paper_doi               10.1107/S1600536813003322
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (C9 H5 O6)2 (C11 H10 N4)2], 8H2 O'
_chemical_formula_moiety         'C40 H30 N8 Ni O12, 8(H2 O)'
_chemical_formula_sum            'C40 H46 N8 Ni O20'
_chemical_formula_weight         1017.56
_chemical_name_systematic
'Bis{1-[(1H-benzimidazol-1-yl)methyl]-1H-imidazole-κN³}bis(3,5-dicarboxybenzoato-κ²O¹,O^1'^)nickel(II) octahydrate'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 104.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.623(4)
_cell_length_b                   14.626(3)
_cell_length_c                   15.471(3)
_cell_measurement_reflns_used    5823
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9086
_cell_measurement_theta_min      1.7246
_cell_volume                     4527.3(17)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16185
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.9404
_exptl_absorpt_correction_T_min  0.9080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0638
_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)+(0.0894P)²+4.1460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                3719
_reflns_number_total             4215
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2557.cif
_cod_data_source_block           I
_cod_original_cell_volume        4527.2(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237707
_cod_database_fobs_code          2237707
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_type_symbol
_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
Ni Ni1 0.50000 0.05398(4) 0.25000 0.0263(2) Uani d S 1.000
O O1 0.44973(11) 0.17115(16) 0.15907(16) 0.0365(8) Uani d . 1.000
O O2 0.40111(11) 0.07735(16) 0.23391(16) 0.0338(8) Uani d . 1.000
O O3 0.15958(15) 0.0697(2) 0.1857(2) 0.0608(13) Uani d . 1.000
O O4 0.09844(14) 0.1905(2) 0.1294(3) 0.0686(13) Uani d . 1.000
O O5 0.20784(14) 0.46292(18) 0.0447(2) 0.0522(10) Uani d . 1.000
O O6 0.31803(15) 0.46684(19) 0.0667(2) 0.0568(10) Uani d . 1.000
N N1 0.51386(13) -0.03683(19) 0.35162(18) 0.0300(9) Uani d . 1.000
N N2 0.54931(13) -0.09621(19) 0.48450(18) 0.0293(8) Uani d . 1.000
N N3 0.65040(14) -0.2528(2) 0.61442(19) 0.0340(9) Uani d . 1.000
N N4 0.70616(14) -0.13469(19) 0.58371(19) 0.0327(9) Uani d . 1.000
C C1 0.55815(16) -0.0300(2) 0.4289(2) 0.0277(10) Uani d . 1.000
C C2 0.47484(17) -0.1117(2) 0.3587(2) 0.0377(11) Uani d . 1.000
C C3 0.49601(18) -0.1488(3) 0.4409(2) 0.0390(12) Uani d . 1.000
C C4 0.58605(17) -0.1066(2) 0.5776(2) 0.0335(11) Uani d . 1.000
C C5 0.64692(16) -0.1648(2) 0.5901(2) 0.0292(10) Uani d . 1.000
C C6 0.75139(17) -0.2070(2) 0.6066(2) 0.0326(10) Uani d . 1.000
C C7 0.81932(18) -0.2116(3) 0.6135(2) 0.0413(11) Uani d . 1.000
C C8 0.8498(2) -0.2936(3) 0.6411(3) 0.0488(14) Uani d . 1.000
C C9 0.8142(2) -0.3693(3) 0.6597(3) 0.0491(14) Uani d . 1.000
C C10 0.7470(2) -0.3652(3) 0.6525(3) 0.0473(14) Uani d . 1.000
C C11 0.71606(17) -0.2822(2) 0.6260(2) 0.0329(11) Uani d . 1.000
C C12 0.39819(16) 0.1458(2) 0.1831(2) 0.0305(10) Uani d . 1.000
C C13 0.33326(16) 0.1947(2) 0.1540(2) 0.0298(10) Uani d . 1.000
C C14 0.27601(17) 0.1527(2) 0.1660(2) 0.0338(11) Uani d . 1.000
C C15 0.21442(16) 0.1966(2) 0.1419(2) 0.0330(11) Uani d . 1.000
C C16 0.21099(17) 0.2849(2) 0.1080(2) 0.0352(11) Uani d . 1.000
C C17 0.26850(17) 0.3292(2) 0.0971(2) 0.0331(11) Uani d . 1.000
C C18 0.32924(17) 0.2827(2) 0.1189(2) 0.0325(10) Uani d . 1.000
C C19 0.15416(19) 0.1473(3) 0.1539(3) 0.0441(14) Uani d . 1.000
C C20 0.26497(19) 0.4268(2) 0.0666(3) 0.0403(11) Uani d . 1.000
O O7 -0.07964(17) -0.0247(2) 0.2232(2) 0.0719(11) Uani d . 1.000
O O8 -0.03597(17) -0.1763(2) 0.3458(3) 0.0795(14) Uani d . 1.000
O O9 0.5992(2) 0.5579(3) 0.5235(3) 0.107(2) Uani d . 1.000
O O10 -0.0070(3) 0.0946(5) 0.1264(4) 0.183(3) Uani d . 1.000
H H1A 0.59100 0.01480 0.44280 0.0330 Uiso c R 1.000
H H2A 0.43950 -0.13330 0.31400 0.0450 Uiso c R 1.000
H H3 0.12890 0.06020 0.20980 0.0730 Uiso c R 1.000
H H3A 0.47820 -0.19940 0.46330 0.0470 Uiso c R 1.000
H H3B 0.61750 -0.28560 0.62170 0.0410 Uiso c R 1.000
H H4A 0.55640 -0.13310 0.61090 0.0400 Uiso c R 1.000
H H4B 0.59910 -0.04650 0.60230 0.0400 Uiso c R 1.000
H H5 0.21090 0.51760 0.05690 0.0630 Uiso c R 1.000
H H7A 0.84320 -0.16180 0.60010 0.0500 Uiso c R 1.000
H H8A 0.89570 -0.29890 0.64760 0.0580 Uiso c R 1.000
H H9A 0.83670 -0.42380 0.67730 0.0590 Uiso c R 1.000
H H10A 0.72310 -0.41550 0.66490 0.0570 Uiso c R 1.000
H H14A 0.27870 0.09430 0.19040 0.0410 Uiso c R 1.000
H H16A 0.17000 0.31480 0.09230 0.0420 Uiso c R 1.000
H H18A 0.36750 0.31080 0.11000 0.0390 Uiso c R 1.000
H H1W -0.06060 0.01530 0.19800 0.0860 Uiso d R 1.000
H H2W -0.11320 -0.02630 0.17870 0.0860 Uiso d R 1.000
H H3W -0.00440 -0.21200 0.34160 0.0950 Uiso d R 1.000
H H4W -0.04180 -0.14410 0.29870 0.0950 Uiso d R 1.000
H H5W 0.61540 0.52330 0.56760 0.1280 Uiso d R 1.000
H H6W 0.63240 0.55220 0.50050 0.1280 Uiso d R 1.000
H H7W 0.02720 0.12840 0.13100 0.2200 Uiso d R 1.000
H H8W -0.03660 0.09890 0.07760 0.2200 Uiso d R 1.000
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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 O2 . . 60.46(9) no
O1 Ni1 N1 . . 157.24(10) no
O1 Ni1 O1 . 2_655 83.59(9) no
O1 Ni1 O2 . 2_655 103.95(10) no
O1 Ni1 N1 . 2_655 93.21(10) no
O2 Ni1 N1 . . 98.90(11) no
O1 Ni1 O2 2_655 . 103.95(10) no
O2 Ni1 O2 . 2_655 160.54(10) no
O2 Ni1 N1 . 2_655 93.84(11) no
O1 Ni1 N1 2_655 . 93.21(10) no
O2 Ni1 N1 2_655 . 93.84(11) no
N1 Ni1 N1 . 2_655 98.01(12) no
O1 Ni1 O2 2_655 2_655 60.46(9) no
O1 Ni1 N1 2_655 2_655 157.24(10) no
O2 Ni1 N1 2_655 2_655 98.90(11) no
Ni1 O1 C12 . . 83.57(18) no
Ni1 O2 C12 . . 96.0(2) no
C19 O3 H3 . . 109.00 no
C20 O5 H5 . . 109.00 no
H1W O7 H2W . . 91.00 no
H3W O8 H4W . . 103.00 no
H5W O9 H6W . . 94.00 no
H7W O10 H8W . . 116.00 no
Ni1 N1 C2 . . 127.4(2) no
Ni1 N1 C1 . . 126.1(2) no
C1 N1 C2 . . 106.1(3) no
C1 N2 C4 . . 126.1(3) no
C1 N2 C3 . . 107.9(3) no
C3 N2 C4 . . 125.8(3) no
C5 N3 C11 . . 108.5(3) no
C5 N4 C6 . . 107.5(3) no
C11 N3 H3B . . 126.00 no
C5 N3 H3B . . 126.00 no
N1 C1 N2 . . 110.8(3) no
N1 C2 C3 . . 109.4(3) no
N2 C3 C2 . . 105.9(3) no
N2 C4 C5 . . 113.9(3) no
N3 C5 N4 . . 110.7(3) no
N3 C5 C4 . . 124.9(3) no
N4 C5 C4 . . 124.3(3) no
N4 C6 C7 . . 131.2(3) no
C7 C6 C11 . . 121.3(3) no
N4 C6 C11 . . 107.5(3) no
C6 C7 C8 . . 116.5(4) no
C7 C8 C9 . . 122.2(4) no
C8 C9 C10 . . 121.5(4) no
C9 C10 C11 . . 116.6(4) no
N3 C11 C6 . . 105.8(3) no
C6 C11 C10 . . 121.9(3) no
N3 C11 C10 . . 132.3(3) no
O1 C12 O2 . . 119.9(3) no
O1 C12 C13 . . 122.0(3) no
O2 C12 C13 . . 118.2(3) no
C12 C13 C14 . . 118.7(3) no
C14 C13 C18 . . 119.4(3) no
C12 C13 C18 . . 121.8(3) no
C13 C14 C15 . . 120.9(3) no
C14 C15 C19 . . 118.6(3) no
C16 C15 C19 . . 122.0(3) no
C14 C15 C16 . . 119.3(3) no
C15 C16 C17 . . 120.6(3) no
C16 C17 C20 . . 120.1(3) no
C16 C17 C18 . . 119.0(3) no
C18 C17 C20 . . 120.9(3) no
C13 C18 C17 . . 120.7(3) no
O3 C19 O4 . . 124.0(4) no
O3 C19 C15 . . 120.0(4) no
O4 C19 C15 . . 116.1(4) no
O6 C20 C17 . . 118.3(3) no
O5 C20 O6 . . 124.7(3) no
O5 C20 C17 . . 117.0(3) no
N2 C1 H1A . . 125.00 no
N1 C1 H1A . . 125.00 no
N1 C2 H2A . . 125.00 no
C3 C2 H2A . . 125.00 no
N2 C3 H3A . . 127.00 no
C2 C3 H3A . . 127.00 no
N2 C4 H4B . . 109.00 no
C5 C4 H4A . . 109.00 no
C5 C4 H4B . . 109.00 no
N2 C4 H4A . . 109.00 no
H4A C4 H4B . . 108.00 no
C8 C7 H7A . . 122.00 no
C6 C7 H7A . . 122.00 no
C9 C8 H8A . . 119.00 no
C7 C8 H8A . . 119.00 no
C10 C9 H9A . . 119.00 no
C8 C9 H9A . . 119.00 no
C9 C10 H10A . . 122.00 no
C11 C10 H10A . . 122.00 no
C13 C14 H14A . . 120.00 no
C15 C14 H14A . . 120.00 no
C17 C16 H16A . . 120.00 no
C15 C16 H16A . . 120.00 no
C13 C18 H18A . . 120.00 no
C17 C18 H18A . . 120.00 no
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
Ni1 O1 . 2.299(2) yes
Ni1 O2 . 2.023(2) yes
Ni1 N1 . 2.025(3) yes
Ni1 O1 2_655 2.299(2) yes
Ni1 O2 2_655 2.023(2) yes
Ni1 N1 2_655 2.025(3) yes
O1 C12 . 1.264(4) yes
O2 C12 . 1.265(4) yes
O3 C19 . 1.231(5) yes
O4 C19 . 1.285(5) yes
O5 C20 . 1.260(5) yes
O6 C20 . 1.241(5) yes
O3 H3 . 0.8200 no
O5 H5 . 0.8200 no
O7 H1W . 0.8500 no
O7 H2W . 0.8500 no
O8 H3W . 0.8500 no
O8 H4W . 0.8500 no
O9 H5W . 0.8500 no
O9 H6W . 0.8500 no
O10 H8W . 0.8500 no
O10 H7W . 0.8500 no
N1 C1 . 1.321(4) no
N1 C2 . 1.379(4) no
N2 C4 . 1.464(4) no
N2 C3 . 1.377(5) no
N2 C1 . 1.337(4) no
N3 C5 . 1.338(4) no
N3 C11 . 1.390(5) no
N4 C6 . 1.398(4) no
N4 C5 . 1.325(4) no
N3 H3B . 0.8600 no
C2 C3 . 1.354(4) no
C4 C5 . 1.490(5) no
C6 C11 . 1.392(4) no
C6 C7 . 1.381(5) no
C7 C8 . 1.373(6) no
C8 C9 . 1.397(6) no
C9 C10 . 1.365(6) no
C10 C11 . 1.386(5) no
C12 C13 . 1.488(5) no
C13 C18 . 1.392(4) no
C13 C14 . 1.383(5) no
C14 C15 . 1.391(5) no
C15 C16 . 1.389(4) no
C15 C19 . 1.487(5) no
C16 C17 . 1.397(5) no
C17 C18 . 1.393(5) no
C17 C20 . 1.500(4) no
C1 H1A . 0.9300 no
C2 H2A . 0.9300 no
C3 H3A . 0.9300 no
C4 H4A . 0.9700 no
C4 H4B . 0.9700 no
C7 H7A . 0.9300 no
C8 H8A . 0.9300 no
C9 H9A . 0.9300 no
C10 H10A . 0.9300 no
C14 H14A . 0.9300 no
C16 H16A . 0.9300 no
C18 H18A . 0.9300 no
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
_geom_hbond_publ_flag
O7 H1W O10 . 0.85 2.09 2.936(7) 170 yes
O7 H2W O6 5_445 0.85 1.96 2.802(4) 172 yes
O3 H3 O7 2_555 0.82 2.04 2.782(5) 150 yes
N3 H3B O8 7_546 0.86 1.95 2.780(5) 162 yes
O8 H3W O1 6_545 0.85 2.05 2.866(4) 161 yes
O8 H4W O7 . 0.85 2.14 2.915(5) 151 yes
O5 H5 N4 8_454 0.82 1.77 2.586(4) 172 yes
O9 H5W O3 8_555 0.85 2.28 3.133(5) 180 yes
O9 H6W O6 2_655 0.85 2.05 2.791(5) 146 yes
O10 H7W O4 . 0.85 1.73 2.579(7) 173 yes
C1 H1A O5 8_555 0.93 2.56 3.320(4) 139 yes
C3 H3A O4 6_545 0.93 2.46 3.078(5) 124 yes
C4 H4A O2 3_656 0.97 2.49 2.895(4) 105 ?
C4 H4A O1 4_555 0.97 2.55 3.479(4) 160 yes
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
O2 Ni1 O1 C12 . 1.55(17) no
N1 Ni1 O1 C12 . -25.5(3) no
O1 Ni1 O1 C12 2_655 -108.47(18) no
O2 Ni1 O1 C12 2_655 -165.85(18) no
N1 Ni1 O1 C12 2_655 94.15(19) no
O1 Ni1 O2 C12 . -1.55(17) no
N1 Ni1 O2 C12 . 168.19(19) no
O1 Ni1 O2 C12 2_655 72.61(19) no
N1 Ni1 O2 C12 2_655 -93.1(2) no
O1 Ni1 N1 C1 . -101.9(3) no
O1 Ni1 N1 C2 . 70.1(4) no
O2 Ni1 N1 C1 . -125.5(3) no
O2 Ni1 N1 C2 . 46.5(3) no
O1 Ni1 N1 C1 2_655 -20.8(3) no
O1 Ni1 N1 C2 2_655 151.2(3) no
O2 Ni1 N1 C1 2_655 39.8(3) no
O2 Ni1 N1 C2 2_655 -148.3(3) no
N1 Ni1 N1 C1 2_655 139.4(3) no
N1 Ni1 N1 C2 2_655 -48.7(3) no
Ni1 O1 C12 O2 . -2.5(3) no
Ni1 O1 C12 C13 . 177.0(3) no
Ni1 O2 C12 O1 . 2.8(3) no
Ni1 O2 C12 C13 . -176.7(2) no
Ni1 N1 C1 N2 . 173.3(2) no
C2 N1 C1 N2 . -0.1(4) no
Ni1 N1 C2 C3 . -172.8(2) no
C1 N1 C2 C3 . 0.4(4) no
C3 N2 C1 N1 . -0.3(4) no
C4 N2 C1 N1 . -175.6(3) no
C1 N2 C3 C2 . 0.5(4) no
C4 N2 C3 C2 . 175.9(3) no
C1 N2 C4 C5 . -91.3(4) no
C3 N2 C4 C5 . 94.2(4) no
C11 N3 C5 N4 . 0.9(4) no
C11 N3 C5 C4 . -175.4(3) no
C5 N3 C11 C6 . -0.4(3) no
C5 N3 C11 C10 . 178.3(4) no
C6 N4 C5 N3 . -1.0(4) no
C6 N4 C5 C4 . 175.3(3) no
C5 N4 C6 C7 . -177.7(3) no
C5 N4 C6 C11 . 0.7(3) no
N1 C2 C3 N2 . -0.6(4) no
N2 C4 C5 N3 . -99.5(4) no
N2 C4 C5 N4 . 84.7(4) no
N4 C6 C7 C8 . 177.7(4) no
C11 C6 C7 C8 . -0.6(5) no
N4 C6 C11 N3 . -0.2(3) no
N4 C6 C11 C10 . -179.1(3) no
C7 C6 C11 N3 . 178.5(3) no
C7 C6 C11 C10 . -0.4(5) no
C6 C7 C8 C9 . 1.2(6) no
C7 C8 C9 C10 . -0.9(7) no
C8 C9 C10 C11 . -0.1(6) no
C9 C10 C11 N3 . -177.8(4) no
C9 C10 C11 C6 . 0.8(6) no
O1 C12 C13 C14 . 166.0(3) no
O1 C12 C13 C18 . -16.9(5) no
O2 C12 C13 C14 . -14.5(4) no
O2 C12 C13 C18 . 162.6(3) no
C12 C13 C14 C15 . 178.4(3) no
C18 C13 C14 C15 . 1.2(5) no
C12 C13 C18 C17 . -176.1(3) no
C14 C13 C18 C17 . 1.0(5) no
C13 C14 C15 C16 . -2.1(5) no
C13 C14 C15 C19 . 178.3(3) no
C14 C15 C16 C17 . 0.7(5) no
C19 C15 C16 C17 . -179.7(3) no
C14 C15 C19 O3 . 0.9(6) no
C14 C15 C19 O4 . -179.1(4) no
C16 C15 C19 O3 . -178.7(4) no
C16 C15 C19 O4 . 1.3(6) no
C15 C16 C17 C18 . 1.4(4) no
C15 C16 C17 C20 . -175.7(3) no
C16 C17 C18 C13 . -2.3(4) no
C20 C17 C18 C13 . 174.8(3) no
C16 C17 C20 O5 . -5.8(5) no
C16 C17 C20 O6 . 172.5(3) no
C18 C17 C20 O5 . 177.2(3) no
C18 C17 C20 O6 . -4.5(5) no
