#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:22:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180390 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205936.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_7205936
loop_
_publ_author_name
'Liu, Ying-Ying'
'Wang, Zhi-Hui'
'Yang, Jin'
'Liu, Bo'
'Liu, Yun-Yu'
'Ma, Jian-Fang'
_publ_section_title
;
 A series of coordination polymers based on reduced Schiff base
 multidentate anions and bis(imidazole) ligands: syntheses, structures
 and photoluminescence
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3811
_journal_paper_doi               10.1039/c1ce05019b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C50 H52 Co2 N10 O9'
_chemical_formula_weight         1054.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_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                 102.073(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8269(4)
_cell_length_b                   8.8702(2)
_cell_length_c                   26.6257(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4810.00(18)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12957
_diffrn_reflns_theta_full        67.79
_diffrn_reflns_theta_max         67.79
_diffrn_reflns_theta_min         4.92
_exptl_absorpt_coefficient_mu    5.970
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0543
_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)+(0.0866P)²+1.7102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                2759
_reflns_number_total             4237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05019b.txt
_cod_data_source_block           2
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7205936
loop_
_symmetry_equiv_pos_as_xyz
'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, -y, -z'
'x, -y, 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_assembly
_atom_site_disorder_group
Co1 Co 0.42821(3) 0.74701(7) 0.88008(2) 0.0596(2) Uani 1 1 d . . .
C1 C 0.2985(2) 0.9101(4) 0.85501(16) 0.0623(9) Uani 1 1 d . . .
H1 H 0.2792 0.8308 0.8344 0.075 Uiso 1 1 calc R A .
C2 C 0.3680(2) 1.0484(5) 0.90450(17) 0.0732(11) Uani 1 1 d . . .
H2 H 0.4068 1.0834 0.9250 0.088 Uiso 1 1 calc R A .
C3 C 0.3109(2) 1.1236(5) 0.89454(18) 0.0754(12) Uani 1 1 d . A .
H3 H 0.3031 1.2184 0.9070 0.091 Uiso 1 1 calc R . .
C4 C 0.1989(2) 1.0760(5) 0.83820(17) 0.0755(12) Uani 1 1 d . . .
H4A H 0.1940 1.0654 0.8013 0.091 Uiso 1 1 calc R A .
H4B H 0.1915 1.1812 0.8452 0.091 Uiso 1 1 calc R . .
C5 C 0.1470(2) 0.9827(6) 0.85508(16) 0.0788(12) Uani 1 1 d . A .
H5A H 0.1542 0.8772 0.8484 0.095 Uiso 1 1 calc R . .
H5B H 0.1042 1.0109 0.8351 0.095 Uiso 1 1 calc R . .
C6 C 0.1474(2) 1.0028(6) 0.91125(16) 0.0795(13) Uani 1 1 d . . .
H6A H 0.1471 1.1096 0.9192 0.095 Uiso 1 1 calc R A .
H6B H 0.1872 0.9594 0.9315 0.095 Uiso 1 1 calc R . .
C7 C 0.0878(2) 0.9273(7) 0.92557(17) 0.0863(14) Uani 1 1 d . A .
H7A H 0.0481 0.9707 0.9050 0.104 Uiso 1 1 calc R . .
H7B H 0.0882 0.8208 0.9174 0.104 Uiso 1 1 calc R . .
C8 C 0.0804(2) 0.8349(6) 1.01254(16) 0.0751(12) Uani 1 1 d . A .
H8 H 0.0769 0.7334 1.0036 0.090 Uiso 1 1 calc R . .
C9 C 0.0854(2) 1.0375(6) 1.05492(19) 0.0803(12) Uani 1 1 d . A .
H9 H 0.0865 1.1052 1.0818 0.096 Uiso 1 1 calc R . .
C10 C 0.0888(2) 1.0756(6) 1.0062(2) 0.0832(13) Uani 1 1 d . A .
H10 H 0.0923 1.1722 0.9935 0.100 Uiso 1 1 calc R . .
C11 C 0.5358(2) 0.8908(6) 0.8984(2) 0.0819(14) Uani 1 1 d . . .
C12 C 0.6041(2) 0.9547(5) 0.90433(16) 0.0661(10) Uani 1 1 d . A .
C13 C 0.6360(3) 0.9977(6) 0.9526(2) 0.0904(15) Uani 1 1 d . . .
H13 H 0.6148 0.9862 0.9798 0.109 Uiso 1 1 calc R A .
C14 C 0.6981(4) 1.0571(7) 0.9620(2) 0.1108(19) Uani 1 1 d . A .
H14 H 0.7183 1.0894 0.9948 0.133 Uiso 1 1 calc R . .
C15 C 0.7300(3) 1.0676(6) 0.9214(2) 0.0992(16) Uani 1 1 d . . .
H15 H 0.7726 1.1049 0.9273 0.119 Uiso 1 1 calc R A .
C16 C 0.7003(2) 1.0245(5) 0.8731(2) 0.0783(12) Uani 1 1 d . A .
H16 H 0.7225 1.0351 0.8465 0.094 Uiso 1 1 calc R . .
C17 C 0.63681(19) 0.9646(4) 0.86306(16) 0.0607(9) Uani 1 1 d . . .
C18 C 0.6367(3) 0.9257(5) 0.77034(18) 0.0780(12) Uani 1 1 d . . .
H18A H 0.6151 0.8541 0.7447 0.094 Uiso 1 1 calc R A .
H18B H 0.6827 0.8984 0.7798 0.094 Uiso 1 1 calc R . .
C19 C 0.6308(2) 1.0814(5) 0.74711(15) 0.0622(10) Uani 1 1 d . A .
C20 C 0.68434(19) 1.1720(5) 0.74763(15) 0.0630(10) Uani 1 1 d . . .
H20 H 0.7262 1.1368 0.7621 0.076 Uiso 1 1 calc R A .
C21 C 0.6766(2) 1.3145(5) 0.72686(16) 0.0674(10) Uani 1 1 d . A .
H21 H 0.7134 1.3743 0.7276 0.081 Uiso 1 1 calc R . .
C22 C 0.6161(2) 1.3698(5) 0.70532(14) 0.0615(10) Uani 1 1 d . . .
C23 C 0.5628(2) 1.2781(6) 0.7036(2) 0.0902(15) Uani 1 1 d . A .
H23 H 0.5210 1.3130 0.6888 0.108 Uiso 1 1 calc R . .
C24 C 0.5705(2) 1.1361(7) 0.7236(2) 0.0908(15) Uani 1 1 d . . .
H24 H 0.5338 1.0746 0.7211 0.109 Uiso 1 1 calc R A .
N1 N 0.36024(15) 0.9119(3) 0.87982(12) 0.0587(8) Uani 1 1 d . A .
N2 N 0.26696(16) 1.0363(3) 0.86310(12) 0.0608(8) Uani 1 1 d . A .
N3 N 0.08623(16) 0.9445(5) 0.98003(13) 0.0706(9) Uani 1 1 d . . .
N4 N 0.08004(17) 0.8854(4) 1.05850(13) 0.0697(9) Uani 1 1 d . . .
O2 O 0.50542(19) 0.8444(5) 0.85608(18) 0.1086(13) Uani 1 1 d . A .
N5 N 0.60778(19) 0.9147(4) 0.81538(15) 0.0728(10) Uani 1 1 d . A .
H1N H 0.572(2) 0.884(6) 0.8098(19) 0.087 Uiso 1 1 d . . .
O1W O 0.5000 0.7045(8) 0.7500 0.117(2) Uani 1 2 d S . .
H1WA H 0.529(9) 0.63(2) 0.771(8) 0.175 Uiso 0.50 1 d P . .
H1WB H 0.520(10) 0.64(2) 0.723(7) 0.175 Uiso 0.50 1 d P . .
C25 C 0.5998(5) 1.5124(9) 0.6794(3) 0.058(2) Uani 0.626(14) 1 d P A 1
O3 O 0.5413(4) 1.5486(8) 0.6577(2) 0.076(2) Uani 0.626(14) 1 d P . 1
O4 O 0.6476(5) 1.6023(7) 0.6757(3) 0.089(3) Uani 0.626(14) 1 d P . 1
O1 O 0.5070(3) 0.8603(11) 0.9323(2) 0.081(2) Uani 0.626(14) 1 d P A 1
C25' C 0.6297(7) 1.5488(18) 0.6847(4) 0.040(3) Uiso 0.374(14) 1 d P A 2
O3' O 0.5716(6) 1.6012(14) 0.6732(4) 0.067(3) Uiso 0.374(14) 1 d P . 2
O4' O 0.6779(8) 1.6006(17) 0.6867(6) 0.106(6) Uiso 0.374(14) 1 d P A 2
O1' O 0.5188(7) 0.9342(17) 0.9450(5) 0.092(4) Uiso 0.374(14) 1 d P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Co Co -2.3653 3.6143 '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
O3' Co1 N1 126.2(4) 2_646 . ?
O3' Co1 O2 86.0(3) 2_646 . ?
N1 Co1 O2 106.72(15) . . ?
O3' Co1 N4 102.5(4) 2_646 7_567 ?
N1 Co1 N4 103.90(13) . 7_567 ?
O2 Co1 N4 134.03(18) . 7_567 ?
O3' Co1 O1 132.0(4) 2_646 . ?
N1 Co1 O1 95.8(2) . . ?
O2 Co1 O1 57.59(17) . . ?
N4 Co1 O1 86.11(18) 7_567 . ?
O3' Co1 O3 21.9(3) 2_646 2_646 ?
N1 Co1 O3 147.8(2) . 2_646 ?
O2 Co1 O3 82.71(17) . 2_646 ?
N4 Co1 O3 89.2(2) 7_567 2_646 ?
O1 Co1 O3 114.5(3) . 2_646 ?
O3' Co1 O4 42.2(4) 2_646 2_646 ?
N1 Co1 O4 90.9(2) . 2_646 ?
O2 Co1 O4 120.6(3) . 2_646 ?
N4 Co1 O4 91.9(2) 7_567 2_646 ?
O1 Co1 O4 173.2(3) . 2_646 ?
O3 Co1 O4 58.9(3) 2_646 2_646 ?
N1 C1 N2 111.7(4) . . ?
N1 C1 H1 124.2 . . ?
N2 C1 H1 124.2 . . ?
C3 C2 N1 109.6(4) . . ?
C3 C2 H2 125.2 . . ?
N1 C2 H2 125.2 . . ?
C2 C3 N2 107.2(4) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
N2 C4 C5 114.7(4) . . ?
N2 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
N2 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 C6 112.2(4) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C7 111.1(4) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N3 C7 C6 112.9(4) . . ?
N3 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
N3 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N4 C8 N3 112.4(4) . . ?
N4 C8 H8 123.8 . . ?
N3 C8 H8 123.8 . . ?
C10 C9 N4 109.6(5) . . ?
C10 C9 H9 125.2 . . ?
N4 C9 H9 125.2 . . ?
N3 C10 C9 105.9(4) . . ?
N3 C10 H10 127.0 . . ?
C9 C10 H10 127.0 . . ?
O1 C11 O2 111.2(6) . . ?
O2 C11 O1' 135.4(7) . . ?
O1 C11 C12 127.5(6) . . ?
O2 C11 C12 120.6(4) . . ?
O1' C11 C12 102.2(8) . . ?
C13 C12 C17 119.6(4) . . ?
C13 C12 C11 117.6(4) . . ?
C17 C12 C11 122.7(4) . . ?
C14 C13 C12 122.1(5) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 118.1(6) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C16 C15 C14 121.5(5) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
N5 C17 C16 121.4(4) . . ?
N5 C17 C12 120.9(4) . . ?
C16 C17 C12 117.8(4) . . ?
N5 C18 C19 112.9(4) . . ?
N5 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
N5 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C24 C19 C20 117.5(4) . . ?
C24 C19 C18 120.0(4) . . ?
C20 C19 C18 122.5(4) . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 118.2(4) . . ?
C21 C22 C25 128.4(6) . . ?
C23 C22 C25 113.3(6) . . ?
C21 C22 C25' 105.5(6) . . ?
C23 C22 C25' 136.3(6) . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 121.9(4) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
C1 N1 C2 104.8(3) . . ?
C1 N1 Co1 126.7(3) . . ?
C2 N1 Co1 128.4(3) . . ?
C1 N2 C3 106.7(3) . . ?
C1 N2 C4 125.8(4) . . ?
C3 N2 C4 127.2(4) . . ?
C8 N3 C10 107.1(4) . . ?
C8 N3 C7 126.5(4) . . ?
C10 N3 C7 126.4(4) . . ?
C8 N4 C9 105.0(4) . . ?
C8 N4 Co1 124.7(3) . 7_567 ?
C9 N4 Co1 130.3(3) . 7_567 ?
C11 O2 Co1 98.1(3) . . ?
C17 N5 C18 124.6(4) . . ?
C17 N5 H1N 121(4) . . ?
C18 N5 H1N 114(4) . . ?
H1WA O1W H1WB 73(10) . . ?
O3 C25 O4 119.1(7) . . ?
O3 C25 C22 122.9(7) . . ?
O4 C25 C22 117.8(8) . . ?
C25 O3 Co1 94.0(5) . 2_666 ?
C25 O4 Co1 87.6(6) . 2_666 ?
C11 O1 Co1 93.0(5) . . ?
O4' C25' O3' 132.4(18) . . ?
O4' C25' C22 125.6(12) . . ?
O3' C25' C22 101.7(12) . . ?
C25' O3' Co1 106.0(9) . 2_666 ?
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
Co1 O3' 1.920(9) 2_646 ?
Co1 N1 2.035(3) . ?
Co1 O2 2.042(3) . ?
Co1 N4 2.050(4) 7_567 ?
Co1 O1 2.163(8) . ?
Co1 O3 2.186(7) 2_646 ?
Co1 O4 2.316(8) 2_646 ?
C1 N1 1.317(5) . ?
C1 N2 1.338(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.340(6) . ?
C2 N1 1.371(5) . ?
C2 H2 0.9300 . ?
C3 N2 1.349(6) . ?
C3 H3 0.9300 . ?
C4 N2 1.477(5) . ?
C4 C5 1.502(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.505(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.527(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N3 1.465(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N4 1.305(5) . ?
C8 N3 1.324(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.356(7) . ?
C9 N4 1.359(6) . ?
C9 H9 0.9300 . ?
C10 N3 1.351(6) . ?
C10 H10 0.9300 . ?
C11 O1 1.215(6) . ?
C11 O2 1.243(7) . ?
C11 O1' 1.413(13) . ?
C11 C12 1.507(7) . ?
C12 C13 1.372(7) . ?
C12 C17 1.412(5) . ?
C13 C14 1.372(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.399(6) . ?
C16 H16 0.9300 . ?
C17 N5 1.361(6) . ?
C18 N5 1.453(5) . ?
C18 C19 1.508(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.370(7) . ?
C19 C20 1.371(5) . ?
C20 C21 1.376(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.361(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(6) . ?
C22 C25 1.447(9) . ?
C22 C25' 1.722(18) . ?
C23 C24 1.364(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
N4 Co1 2.050(4) 7_567 ?
N5 H1N 0.78(5) . ?
O1W H1WA 1.01(16) . ?
O1W H1WB 1.08(16) . ?
C25 O3 1.276(11) . ?
C25 O4 1.295(11) . ?
O3 Co1 2.186(7) 2_666 ?
O4 Co1 2.316(8) 2_666 ?
C25' O4' 1.10(2) . ?
C25' O3' 1.273(17) . ?
O3' Co1 1.920(9) 2_666 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H1N O2 0.78(5) 2.07(5) 2.660(5) 133(5) .
O1W H1WB O3' 1.08(16) 1.90(15) 2.919(10) 156(15) 1_545
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.7(5) . . . . ?
N2 C4 C5 C6 63.1(5) . . . . ?
C4 C5 C6 C7 170.9(4) . . . . ?
C5 C6 C7 N3 -179.9(4) . . . . ?
N4 C9 C10 N3 -0.6(6) . . . . ?
O1 C11 C12 C13 -6.7(9) . . . . ?
O2 C11 C12 C13 -177.2(5) . . . . ?
O1' C11 C12 C13 15.6(7) . . . . ?
O1 C11 C12 C17 170.1(7) . . . . ?
O2 C11 C12 C17 -0.4(7) . . . . ?
O1' C11 C12 C17 -167.6(6) . . . . ?
C17 C12 C13 C14 3.1(8) . . . . ?
C11 C12 C13 C14 180.0(5) . . . . ?
C12 C13 C14 C15 -2.6(9) . . . . ?
C13 C14 C15 C16 1.8(9) . . . . ?
C14 C15 C16 C17 -1.5(8) . . . . ?
C15 C16 C17 N5 -176.9(4) . . . . ?
C15 C16 C17 C12 1.9(7) . . . . ?
C13 C12 C17 N5 176.2(4) . . . . ?
C11 C12 C17 N5 -0.6(6) . . . . ?
C13 C12 C17 C16 -2.6(6) . . . . ?
C11 C12 C17 C16 -179.4(4) . . . . ?
N5 C18 C19 C24 -68.7(6) . . . . ?
N5 C18 C19 C20 112.5(5) . . . . ?
C24 C19 C20 C21 2.5(6) . . . . ?
C18 C19 C20 C21 -178.7(4) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C20 C21 C22 C23 -1.6(7) . . . . ?
C20 C21 C22 C25 -176.1(5) . . . . ?
C20 C21 C22 C25' -180.0(5) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C25 C22 C23 C24 176.0(5) . . . . ?
C25' C22 C23 C24 178.4(6) . . . . ?
C22 C23 C24 C19 1.9(8) . . . . ?
C20 C19 C24 C23 -3.4(7) . . . . ?
C18 C19 C24 C23 177.7(4) . . . . ?
N2 C1 N1 C2 -0.7(4) . . . . ?
N2 C1 N1 Co1 179.8(2) . . . . ?
C3 C2 N1 C1 0.8(5) . . . . ?
C3 C2 N1 Co1 -179.7(3) . . . . ?
O3' Co1 N1 C1 26.3(5) 2_646 . . . ?
O2 Co1 N1 C1 123.7(3) . . . . ?
N4 Co1 N1 C1 -91.0(3) 7_567 . . . ?
O1 Co1 N1 C1 -178.4(3) . . . . ?
O3 Co1 N1 C1 20.5(5) 2_646 . . . ?
O4 Co1 N1 C1 1.2(4) 2_646 . . . ?
O3' Co1 N1 C2 -153.1(5) 2_646 . . . ?
O2 Co1 N1 C2 -55.6(4) . . . . ?
N4 Co1 N1 C2 89.6(3) 7_567 . . . ?
O1 Co1 N1 C2 2.2(4) . . . . ?
O3 Co1 N1 C2 -158.8(4) 2_646 . . . ?
O4 Co1 N1 C2 -178.1(4) 2_646 . . . ?
N1 C1 N2 C3 0.3(5) . . . . ?
N1 C1 N2 C4 175.2(4) . . . . ?
C2 C3 N2 C1 0.2(5) . . . . ?
C2 C3 N2 C4 -174.6(4) . . . . ?
C5 C4 N2 C1 70.3(5) . . . . ?
C5 C4 N2 C3 -115.9(5) . . . . ?
N4 C8 N3 C10 -1.0(5) . . . . ?
N4 C8 N3 C7 -179.5(4) . . . . ?
C9 C10 N3 C8 1.0(5) . . . . ?
C9 C10 N3 C7 179.5(4) . . . . ?
C6 C7 N3 C8 -126.9(5) . . . . ?
C6 C7 N3 C10 54.9(6) . . . . ?
N3 C8 N4 C9 0.6(5) . . . . ?
N3 C8 N4 Co1 179.9(3) . . . 7_567 ?
C10 C9 N4 C8 0.1(6) . . . . ?
C10 C9 N4 Co1 -179.2(3) . . . 7_567 ?
O1 C11 O2 Co1 -0.8(6) . . . . ?
O1' C11 O2 Co1 -26.9(10) . . . . ?
C12 C11 O2 Co1 171.1(3) . . . . ?
O3' Co1 O2 C11 -146.6(5) 2_646 . . . ?
N1 Co1 O2 C11 86.8(4) . . . . ?
N4 Co1 O2 C11 -43.0(4) 7_567 . . . ?
O1 Co1 O2 C11 0.5(4) . . . . ?
O3 Co1 O2 C11 -124.7(4) 2_646 . . . ?
O4 Co1 O2 C11 -171.8(3) 2_646 . . . ?
C16 C17 N5 C18 -3.7(7) . . . . ?
C12 C17 N5 C18 177.5(4) . . . . ?
C19 C18 N5 C17 -78.3(6) . . . . ?
C21 C22 C25 O3 175.3(5) . . . . ?
C23 C22 C25 O3 0.5(8) . . . . ?
C25' C22 C25 O3 -175.2(17) . . . . ?
C21 C22 C25 O4 -0.2(9) . . . . ?
C23 C22 C25 O4 -175.0(6) . . . . ?
C25' C22 C25 O4 9.2(11) . . . . ?
O4 C25 O3 Co1 6.1(7) . . . 2_666 ?
C22 C25 O3 Co1 -169.4(5) . . . 2_666 ?
O3 C25 O4 Co1 -5.7(7) . . . 2_666 ?
C22 C25 O4 Co1 170.0(5) . . . 2_666 ?
O2 C11 O1 Co1 0.8(6) . . . . ?
O1' C11 O1 Co1 145.5(13) . . . . ?
C12 C11 O1 Co1 -170.4(4) . . . . ?
O3' Co1 O1 C11 46.4(9) 2_646 . . . ?
N1 Co1 O1 C11 -106.6(5) . . . . ?
O2 Co1 O1 C11 -0.5(4) . . . . ?
N4 Co1 O1 C11 149.8(5) 7_567 . . . ?
O3 Co1 O1 C11 62.4(6) 2_646 . . . ?
C21 C22 C25' O4' 3.8(15) . . . . ?
C23 C22 C25' O4' -174.1(12) . . . . ?
C25 C22 C25' O4' -168(2) . . . . ?
C21 C22 C25' O3' -169.6(7) . . . . ?
C23 C22 C25' O3' 12.4(11) . . . . ?
C25 C22 C25' O3' 18.1(10) . . . . ?
O4' C25' O3' Co1 36(2) . . . 2_666 ?
C22 C25' O3' Co1 -151.4(6) . . . 2_666 ?
