#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:10:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180469 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/38/7213840.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_7213840
loop_
_publ_author_name
'Yang, Yan'
'Yang, Jin'
'Du, Peng'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 A series of coordination polymers constructed by the semi-rigid
 bifunctional ligand 5-((1H-1,2,4-triazol-1-yl)methoxy) isophthalic acid:
 syntheses, structures and the role of solvents
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1136
_journal_paper_doi               10.1039/c3ce42048e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C25 H21 Co2 N7 O11, C3 H7 N O'
_chemical_formula_sum            'C28 H28 Co2 N8 O12'
_chemical_formula_weight         786.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.634(5)
_cell_angle_beta                 99.933(4)
_cell_angle_gamma                93.062(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4293(4)
_cell_length_b                   10.2259(5)
_cell_length_c                   17.1533(11)
_cell_measurement_reflns_used    2464
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1284
_cell_measurement_theta_min      2.8738
_cell_volume                     1625.66(15)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10704
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.8617
_exptl_absorpt_correction_T_min  0.7637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0398P)²+0.5026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                4095
_reflns_number_total             5920
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce42048e.txt
_cod_data_source_block           Compound-3
_cod_database_code               7213840
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.80248(6) 0.17890(5) 0.70849(4) 0.02914(17) Uani 1 1 d . . .
Co2 Co 0.82172(6) 0.39279(5) 0.86878(4) 0.03065(18) Uani 1 1 d . . .
C1 C 0.7294(4) 0.5807(3) 0.6440(3) 0.0309(10) Uani 1 1 d . . .
C2 C 0.7445(4) 0.7099(3) 0.6753(3) 0.0307(10) Uani 1 1 d . . .
H2 H 0.7704 0.7266 0.7296 0.037 Uiso 1 1 calc R . .
C3 C 0.7204(4) 0.8122(3) 0.6244(3) 0.0287(10) Uani 1 1 d . . .
C4 C 0.6841(4) 0.7883(4) 0.5431(3) 0.0325(10) Uani 1 1 d . . .
H4 H 0.6664 0.8573 0.5093 0.039 Uiso 1 1 calc R . .
C5 C 0.6745(5) 0.6596(4) 0.5130(3) 0.0327(10) Uani 1 1 d . . .
C6 C 0.6951(4) 0.5569(4) 0.5631(3) 0.0336(11) Uani 1 1 d . . .
H6 H 0.6860 0.4713 0.5423 0.040 Uiso 1 1 calc R . .
C7 C 0.7616(5) 0.4704(4) 0.6993(3) 0.0349(11) Uani 1 1 d . . .
C8 C 0.7446(5) 0.9508(4) 0.6574(3) 0.0310(10) Uani 1 1 d . . .
C9 C 0.6501(5) 0.7185(4) 0.3770(3) 0.0484(13) Uani 1 1 d . . .
H9A H 0.5887 0.7876 0.3875 0.058 Uiso 1 1 calc R . .
H9B H 0.6110 0.6793 0.3250 0.058 Uiso 1 1 calc R . .
C10 C 0.9664(6) 0.9137(5) 0.3908(3) 0.0595(16) Uani 1 1 d . . .
H10 H 1.0236 0.9903 0.4055 0.071 Uiso 1 1 calc R . .
C11 C 0.9014(5) 0.7269(4) 0.3447(3) 0.0419(12) Uani 1 1 d . . .
H11 H 0.8969 0.6437 0.3207 0.050 Uiso 1 1 calc R . .
C12 C 1.1732(4) 0.2002(4) 0.8318(3) 0.0289(10) Uani 1 1 d . . .
C13 C 1.3118(4) 0.2510(4) 0.8326(3) 0.0324(10) Uani 1 1 d . . .
H13 H 1.3357 0.3398 0.8438 0.039 Uiso 1 1 calc R . .
C14 C 1.4158(4) 0.1668(4) 0.8163(3) 0.0303(10) Uani 1 1 d . . .
C15 C 1.3798(5) 0.0347(4) 0.8030(3) 0.0356(11) Uani 1 1 d . . .
H15 H 1.4482 -0.0207 0.7903 0.043 Uiso 1 1 calc R . .
C16 C 1.2444(4) -0.0163(4) 0.8083(3) 0.0304(10) Uani 1 1 d . . .
C17 C 1.1382(4) 0.0673(4) 0.8197(3) 0.0300(10) Uani 1 1 d . . .
H17 H 1.0442 0.0344 0.8192 0.036 Uiso 1 1 calc R . .
C18 C 1.0546(5) 0.2880(4) 0.8422(3) 0.0323(10) Uani 1 1 d . . .
C19 C 1.5669(4) 0.2192(4) 0.8100(3) 0.0338(11) Uani 1 1 d . . .
C20 C 1.0969(5) -0.2150(4) 0.8185(3) 0.0421(12) Uani 1 1 d . . .
H20A H 1.0837 -0.3028 0.7945 0.050 Uiso 1 1 calc R . .
H20B H 1.0138 -0.1672 0.7969 0.050 Uiso 1 1 calc R . .
C21 C 1.1129(7) -0.1597(5) 1.0203(4) 0.0675(16) Uani 1 1 d U . .
H21 H 1.1114 -0.1069 1.0651 0.081 Uiso 1 1 calc R . .
C22 C 1.1353(5) -0.3222(4) 0.9508(3) 0.0378(12) Uani 1 1 d . . .
H22 H 1.1505 -0.4060 0.9328 0.045 Uiso 1 1 calc R . .
C23 C 0.7518(18) 0.6591(12) 0.9512(7) 0.072(4) Uani 0.606(16) 1 d P A 1
C24 C 0.718(2) 0.8363(18) 0.9346(15) 0.179(10) Uani 0.606(16) 1 d P A 1
C25 C 0.498(2) 0.755(3) 0.9588(14) 0.190(13) Uani 0.606(16) 1 d P A 1
C23' C 0.669(2) 0.595(2) 0.9348(11) 0.061(5) Uani 0.394(16) 1 d P A 2
C24' C 0.598(4) 0.839(3) 0.9555(19) 0.134(14) Uani 0.394(16) 1 d P A 2
C25' C 0.514(2) 0.631(2) 0.8679(18) 0.155(14) Uani 0.394(16) 1 d P A 2
C26 C 0.7063(8) 0.3637(7) 0.3339(6) 0.092(2) Uani 1 1 d . . .
H26 H 0.6078 0.3441 0.3182 0.110 Uiso 1 1 calc R . .
C27 C 0.6963(9) 0.2120(7) 0.4368(6) 0.128(4) Uani 1 1 d . . .
H27A H 0.7147 0.2353 0.4924 0.192 Uiso 1 1 calc R . .
H27B H 0.7286 0.1260 0.4286 0.192 Uiso 1 1 calc R . .
H27C H 0.5948 0.2126 0.4169 0.192 Uiso 1 1 calc R . .
C28 C 0.9189(8) 0.3327(9) 0.4210(7) 0.155(4) Uani 1 1 d . . .
H28A H 0.9522 0.4016 0.3906 0.233 Uiso 1 1 calc R . .
H28B H 0.9699 0.2556 0.4141 0.233 Uiso 1 1 calc R . .
H28C H 0.9360 0.3600 0.4760 0.233 Uiso 1 1 calc R . .
N1 N 0.7949(4) 0.7759(3) 0.3760(2) 0.0412(10) Uani 1 1 d . . .
N2 N 0.8358(5) 0.8987(4) 0.4062(3) 0.0634(14) Uani 1 1 d . . .
N3 N 1.0145(4) 0.8112(3) 0.3521(2) 0.0405(10) Uani 1 1 d . . .
N4 N 1.1059(4) -0.2223(3) 0.9038(2) 0.0405(10) Uani 1 1 d . . .
N5 N 1.0887(6) -0.1142(4) 0.9490(3) 0.0697(14) Uani 1 1 d U . .
N6 N 1.1402(4) -0.2884(3) 1.0251(2) 0.0398(9) Uani 1 1 d U . .
N7 N 0.6299(6) 0.7113(5) 0.9370(4) 0.0874(18) Uani 1 1 d . . .
N8 N 0.7728(6) 0.3051(5) 0.3955(4) 0.0743(16) Uani 1 1 d . . .
O1 O 0.7457(4) 0.3565(2) 0.66886(19) 0.0466(9) Uani 1 1 d . . .
O2 O 0.8033(4) 0.5009(3) 0.7714(2) 0.0469(9) Uani 1 1 d . . .
O3 O 0.8232(3) 0.9720(2) 0.72406(19) 0.0362(7) Uani 1 1 d . . .
O4 O 0.6927(3) 1.0430(2) 0.61660(19) 0.0417(8) Uani 1 1 d . . .
O5 O 0.6467(4) 0.6229(3) 0.43378(19) 0.0442(8) Uani 1 1 d . . .
O6 O 0.9258(3) 0.2453(2) 0.81723(18) 0.0317(7) Uani 1 1 d . . .
O7 O 1.0818(3) 0.3971(3) 0.8767(2) 0.0471(9) Uani 1 1 d . . .
O8 O 1.6117(3) 0.3249(3) 0.8475(2) 0.0493(9) Uani 1 1 d . . .
O9 O 1.6317(3) 0.1529(3) 0.7685(2) 0.0534(10) Uani 1 1 d . . .
O10 O 1.2233(3) -0.1516(2) 0.7993(2) 0.0413(8) Uani 1 1 d . . .
O11 O 0.7924(4) 0.5593(3) 0.9322(2) 0.0590(10) Uani 1 1 d . . .
O12 O 0.7660(7) 0.4436(4) 0.2949(3) 0.117(2) Uani 1 1 d . . .
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'
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
O1 Co1 O9 94.44(13) . 1_455
O1 Co1 O6 97.12(12) . .
O9 Co1 O6 86.71(13) 1_455 .
O1 Co1 O4 103.92(12) . 1_545
O9 Co1 O4 89.31(13) 1_455 1_545
O6 Co1 O4 158.82(10) . 1_545
O1 Co1 O3 165.12(13) . 1_545
O9 Co1 O3 84.22(12) 1_455 1_545
O6 Co1 O3 97.60(11) . 1_545
O4 Co1 O3 61.29(11) 1_545 1_545
O1 Co1 N3 90.49(13) . 2_766
O9 Co1 N3 175.03(13) 1_455 2_766
O6 Co1 N3 93.36(13) . 2_766
O4 Co1 N3 88.85(13) 1_545 2_766
O3 Co1 N3 90.85(12) 1_545 2_766
O1 Co1 C8 134.59(15) . 1_545
O9 Co1 C8 86.59(13) 1_455 1_545
O6 Co1 C8 128.21(13) . 1_545
O4 Co1 C8 30.67(13) 1_545 1_545
O3 Co1 C8 30.62(12) 1_545 1_545
N3 Co1 C8 89.47(13) 2_766 1_545
O2 Co2 O8 94.30(14) . 1_455
O2 Co2 O11 87.97(14) . .
O8 Co2 O11 96.46(14) 1_455 .
O2 Co2 O6 92.98(12) . .
O8 Co2 O6 103.17(12) 1_455 .
O11 Co2 O6 160.22(14) . .
O2 Co2 N6 174.71(15) . 2_757
O8 Co2 N6 90.85(15) 1_455 2_757
O11 Co2 N6 90.28(14) . 2_757
O6 Co2 N6 86.98(12) . 2_757
C6 C1 C2 119.9(4) . .
C6 C1 C7 121.0(4) . .
C2 C1 C7 118.9(4) . .
C3 C2 C1 119.3(4) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 120.8(4) . .
C2 C3 C8 119.3(4) . .
C4 C3 C8 119.8(4) . .
C3 C4 C5 119.1(4) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C6 C5 O5 114.4(4) . .
C6 C5 C4 120.7(4) . .
O5 C5 C4 125.0(4) . .
C5 C6 C1 120.2(4) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
O1 C7 O2 126.1(4) . .
O1 C7 C1 116.8(4) . .
O2 C7 C1 117.1(4) . .
O3 C8 O4 121.6(4) . .
O3 C8 C3 118.4(4) . .
O4 C8 C3 119.9(4) . .
O3 C8 Co1 60.8(2) . 1_565
O4 C8 Co1 60.8(2) . 1_565
C3 C8 Co1 175.7(3) . 1_565
O5 C9 N1 113.3(4) . .
O5 C9 H9A 108.9 . .
N1 C9 H9A 108.9 . .
O5 C9 H9B 108.9 . .
N1 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
N2 C10 N3 116.6(4) . .
N2 C10 H10 121.7 . .
N3 C10 H10 121.7 . .
N3 C11 N1 111.5(4) . .
N3 C11 H11 124.3 . .
N1 C11 H11 124.3 . .
C13 C12 C17 121.2(3) . .
C13 C12 C18 120.9(3) . .
C17 C12 C18 117.9(4) . .
C12 C13 C14 118.8(4) . .
C12 C13 H13 120.6 . .
C14 C13 H13 120.6 . .
C15 C14 C13 119.7(4) . .
C15 C14 C19 119.2(3) . .
C13 C14 C19 121.0(3) . .
C16 C15 C14 120.9(4) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C17 119.6(3) . .
C15 C16 O10 115.9(3) . .
C17 C16 O10 124.4(4) . .
C12 C17 C16 119.4(4) . .
C12 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
O7 C18 O6 121.0(4) . .
O7 C18 C12 121.0(4) . .
O6 C18 C12 117.9(3) . .
O9 C19 O8 127.3(4) . .
O9 C19 C14 115.9(4) . .
O8 C19 C14 116.8(4) . .
O10 C20 N4 111.3(4) . .
O10 C20 H20A 109.4 . .
N4 C20 H20A 109.4 . .
O10 C20 H20B 109.4 . .
N4 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
N5 C21 N6 116.2(5) . .
N5 C21 H21 121.9 . .
N6 C21 H21 121.9 . .
N6 C22 N4 111.9(4) . .
N6 C22 H22 124.1 . .
N4 C22 H22 124.1 . .
O11 C23 N7 133.6(14) . .
O11 C23 C24 151.3(13) . .
N7 C23 C24 52.4(8) . .
N7 C24 C23 42.8(8) . .
O11 C23' N7 127.1(18) . .
O11 C23' C25' 138.1(16) . .
N7 C23' C25' 63.0(10) . .
N7 C25' C23' 43.6(9) . .
O12 C26 N8 124.3(8) . .
O12 C26 H26 117.8 . .
N8 C26 H26 117.8 . .
N8 C27 H27A 109.5 . .
N8 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N8 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N8 C28 H28A 109.5 . .
N8 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N8 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C11 N1 N2 109.6(4) . .
C11 N1 C9 129.2(4) . .
N2 N1 C9 121.1(4) . .
C10 N2 N1 101.7(4) . .
C11 N3 C10 100.7(4) . .
C11 N3 Co1 131.4(3) . 2_766
C10 N3 Co1 125.5(3) . 2_766
C22 N4 N5 109.0(4) . .
C22 N4 C20 130.1(4) . .
N5 N4 C20 120.8(4) . .
C21 N5 N4 101.4(4) . .
C22 N6 C21 101.4(4) . .
C22 N6 Co2 133.1(3) . 2_757
C21 N6 Co2 125.5(3) . 2_757
C23' N7 C23 45.7(7) . .
C23' N7 C24' 168.5(16) . .
C23 N7 C24' 128.3(16) . .
C23' N7 C25 127.2(16) . .
C23 N7 C25 153.3(12) . .
C24' N7 C25 52.2(15) . .
C23' N7 C24 128.5(15) . .
C23 N7 C24 84.8(14) . .
C24' N7 C24 51.1(15) . .
C25 N7 C24 103.2(15) . .
C23' N7 C25' 73.4(12) . .
C23 N7 C25' 113.1(9) . .
C24' N7 C25' 116.2(13) . .
C25 N7 C25' 81.2(15) . .
C24 N7 C25' 130.7(15) . .
C26 N8 C28 119.5(7) . .
C26 N8 C27 121.0(7) . .
C28 N8 C27 119.5(8) . .
C7 O1 Co1 133.9(3) . .
C7 O2 Co2 131.6(3) . .
C8 O3 Co1 88.5(2) . 1_565
C8 O4 Co1 88.5(3) . 1_565
C5 O5 C9 119.6(3) . .
C18 O6 Co1 136.6(3) . .
C18 O6 Co2 98.1(2) . .
Co1 O6 Co2 110.18(12) . .
C19 O8 Co2 123.8(3) . 1_655
C19 O9 Co1 137.8(3) . 1_655
C16 O10 C20 119.7(3) . .
C23 O11 C23' 48.4(8) . .
C23 O11 Co2 163.0(7) . .
C23' O11 Co2 120.8(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.024(3) .
Co1 O9 2.065(3) 1_455
Co1 O6 2.095(3) .
Co1 O4 2.155(3) 1_545
Co1 O3 2.156(2) 1_545
Co1 N3 2.162(4) 2_766
Co1 C8 2.468(4) 1_545
Co2 O2 2.017(3) .
Co2 O8 2.031(3) 1_455
Co2 O11 2.051(3) .
Co2 O6 2.098(3) .
Co2 N6 2.124(4) 2_757
C1 C6 1.382(6) .
C1 C2 1.402(5) .
C1 C7 1.504(6) .
C2 C3 1.386(5) .
C2 H2 0.9300 .
C3 C4 1.388(6) .
C3 C8 1.502(5) .
C4 C5 1.393(5) .
C4 H4 0.9300 .
C5 C6 1.376(6) .
C5 O5 1.377(5) .
C6 H6 0.9300 .
C7 O1 1.253(5) .
C7 O2 1.257(5) .
C8 O3 1.257(5) .
C8 O4 1.259(5) .
C8 Co1 2.468(4) 1_565
C9 O5 1.403(5) .
C9 N1 1.460(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.305(6) .
C10 N3 1.364(5) .
C10 H10 0.9300 .
C11 N3 1.321(6) .
C11 N1 1.332(5) .
C11 H11 0.9300 .
C12 C13 1.378(6) .
C12 C17 1.382(5) .
C12 C18 1.502(5) .
C13 C14 1.397(5) .
C13 H13 0.9300 .
C14 C15 1.379(5) .
C14 C19 1.518(6) .
C15 C16 1.372(6) .
C15 H15 0.9300 .
C16 C17 1.387(5) .
C16 O10 1.388(4) .
C17 H17 0.9300 .
C18 O7 1.241(5) .
C18 O6 1.266(5) .
C19 O9 1.227(5) .
C19 O8 1.256(5) .
C20 O10 1.419(5) .
C20 N4 1.457(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N5 1.309(7) .
C21 N6 1.356(5) .
C21 H21 0.9300 .
C22 N6 1.302(6) .
C22 N4 1.331(5) .
C22 H22 0.9300 .
C23 O11 1.167(10) .
C23 N7 1.281(13) .
C23 C24 1.88(2) .
C24 N7 1.493(15) .
C25 N7 1.446(16) .
C23' O11 1.245(16) .
C23' N7 1.268(18) .
C23' C25' 1.76(3) .
C24' N7 1.39(2) .
C25' N7 1.64(2) .
C26 O12 1.242(9) .
C26 N8 1.311(9) .
C26 H26 0.9300 .
C27 N8 1.438(8) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 N8 1.383(9) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
N1 N2 1.355(5) .
N3 Co1 2.162(4) 2_766
N4 N5 1.364(5) .
N6 Co2 2.124(4) 2_757
O3 Co1 2.156(2) 1_565
O4 Co1 2.155(3) 1_565
O8 Co2 2.031(3) 1_655
O9 Co1 2.065(3) 1_655
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
C6 C1 C2 C3 2.0(6) . .
C7 C1 C2 C3 177.5(4) . .
C1 C2 C3 C4 -1.1(6) . .
C1 C2 C3 C8 -176.6(3) . .
C2 C3 C4 C5 -1.1(6) . .
C8 C3 C4 C5 174.4(4) . .
C3 C4 C5 C6 2.5(6) . .
C3 C4 C5 O5 -176.6(4) . .
O5 C5 C6 C1 177.5(4) . .
C4 C5 C6 C1 -1.7(6) . .
C2 C1 C6 C5 -0.6(6) . .
C7 C1 C6 C5 -176.1(4) . .
C6 C1 C7 O1 -4.9(6) . .
C2 C1 C7 O1 179.5(4) . .
C6 C1 C7 O2 174.3(4) . .
C2 C1 C7 O2 -1.2(6) . .
C2 C3 C8 O3 20.0(6) . .
C4 C3 C8 O3 -155.6(4) . .
C2 C3 C8 O4 -163.6(4) . .
C4 C3 C8 O4 20.8(6) . .
C2 C3 C8 Co1 98(5) . 1_565
C4 C3 C8 Co1 -77(5) . 1_565
C17 C12 C13 C14 3.7(7) . .
C18 C12 C13 C14 -174.8(4) . .
C12 C13 C14 C15 -2.6(7) . .
C12 C13 C14 C19 175.2(4) . .
C13 C14 C15 C16 -2.3(7) . .
C19 C14 C15 C16 179.9(4) . .
C14 C15 C16 C17 6.1(7) . .
C14 C15 C16 O10 -175.6(4) . .
C13 C12 C17 C16 0.2(7) . .
C18 C12 C17 C16 178.7(4) . .
C15 C16 C17 C12 -5.1(7) . .
O10 C16 C17 C12 176.9(4) . .
C13 C12 C18 O7 -24.1(7) . .
C17 C12 C18 O7 157.4(4) . .
C13 C12 C18 O6 158.5(4) . .
C17 C12 C18 O6 -20.1(6) . .
C15 C14 C19 O9 24.0(6) . .
C13 C14 C19 O9 -153.9(4) . .
C15 C14 C19 O8 -156.0(4) . .
C13 C14 C19 O8 26.1(6) . .
O11 C23 C24 N7 114(3) . .
O11 C23' C25' N7 -116(3) . .
N3 C11 N1 N2 -0.1(6) . .
N3 C11 N1 C9 176.7(4) . .
O5 C9 N1 C11 77.8(6) . .
O5 C9 N1 N2 -105.7(5) . .
N3 C10 N2 N1 0.6(7) . .
C11 N1 N2 C10 -0.3(6) . .
C9 N1 N2 C10 -177.4(5) . .
N1 C11 N3 C10 0.4(5) . .
N1 C11 N3 Co1 -161.9(3) . 2_766
N2 C10 N3 C11 -0.7(6) . .
N2 C10 N3 Co1 163.1(4) . 2_766
N6 C22 N4 N5 -0.5(5) . .
N6 C22 N4 C20 176.9(4) . .
O10 C20 N4 C22 -101.7(5) . .
O10 C20 N4 N5 75.4(5) . .
N6 C21 N5 N4 -1.7(7) . .
C22 N4 N5 C21 1.3(6) . .
C20 N4 N5 C21 -176.4(5) . .
N4 C22 N6 C21 -0.5(5) . .
N4 C22 N6 Co2 179.3(3) . 2_757
N5 C21 N6 C22 1.5(7) . .
N5 C21 N6 Co2 -178.4(4) . 2_757
O11 C23' N7 C23 -18.2(12) . .
C25' C23' N7 C23 -149.5(18) . .
O11 C23' N7 C24' -81(10) . .
C25' C23' N7 C24' 147(10) . .
O11 C23' N7 C25 -163.9(18) . .
C25' C23' N7 C25 64.7(19) . .
O11 C23' N7 C24 2(3) . .
C25' C23' N7 C24 -129.3(19) . .
O11 C23' N7 C25' 131(2) . .
O11 C23 N7 C23' 21.5(14) . .
C24 C23 N7 C23' 164.2(17) . .
O11 C23 N7 C24' -172(2) . .
C24 C23 N7 C24' -29(2) . .
O11 C23 N7 C25 108(4) . .
C24 C23 N7 C25 -109(3) . .
O11 C23 N7 C24 -142.7(18) . .
O11 C23 N7 C25' -10(2) . .
C24 C23 N7 C25' 132.3(17) . .
C23 C24 N7 C23' -14.4(16) . .
C23 C24 N7 C24' 150.8(19) . .
C23 C24 N7 C25 154.2(12) . .
C23 C24 N7 C25' -116.2(14) . .
C23' C25' N7 C23 23.2(13) . .
C23' C25' N7 C24' -173(2) . .
C23' C25' N7 C25 -133.2(15) . .
C23' C25' N7 C24 126.9(17) . .
O12 C26 N8 C28 0.6(11) . .
O12 C26 N8 C27 -179.0(7) . .
O2 C7 O1 Co1 -11.3(7) . .
C1 C7 O1 Co1 167.9(3) . .
O9 Co1 O1 C7 80.2(4) 1_455 .
O6 Co1 O1 C7 -7.0(4) . .
O4 Co1 O1 C7 170.6(4) 1_545 .
O3 Co1 O1 C7 164.4(4) 1_545 .
N3 Co1 O1 C7 -100.5(4) 2_766 .
C8 Co1 O1 C7 169.8(4) 1_545 .
O1 C7 O2 Co2 -14.5(7) . .
C1 C7 O2 Co2 166.4(3) . .
O8 Co2 O2 C7 -56.4(4) 1_455 .
O11 Co2 O2 C7 -152.8(4) . .
O6 Co2 O2 C7 47.0(4) . .
N6 Co2 O2 C7 136.4(13) 2_757 .
O4 C8 O3 Co1 -1.2(4) . 1_565
C3 C8 O3 Co1 175.1(3) . 1_565
O3 C8 O4 Co1 1.2(4) . 1_565
C3 C8 O4 Co1 -175.1(3) . 1_565
C6 C5 O5 C9 -168.3(4) . .
C4 C5 O5 C9 10.9(6) . .
N1 C9 O5 C5 69.2(5) . .
O7 C18 O6 Co1 123.1(4) . .
C12 C18 O6 Co1 -59.4(5) . .
O7 C18 O6 Co2 -8.0(5) . .
C12 C18 O6 Co2 169.4(3) . .
O1 Co1 O6 C18 -85.3(3) . .
O9 Co1 O6 C18 -179.3(3) 1_455 .
O4 Co1 O6 C18 101.2(4) 1_545 .
O3 Co1 O6 C18 97.0(3) 1_545 .
N3 Co1 O6 C18 5.7(4) 2_766 .
C8 Co1 O6 C18 97.6(4) 1_545 .
O1 Co1 O6 Co2 42.11(15) . .
O9 Co1 O6 Co2 -51.95(14) 1_455 .
O4 Co1 O6 Co2 -131.5(3) 1_545 .
O3 Co1 O6 Co2 -135.67(13) 1_545 .
N3 Co1 O6 Co2 133.03(14) 2_766 .
C8 Co1 O6 Co2 -135.00(14) 1_545 .
O2 Co2 O6 C18 92.8(3) . .
O8 Co2 O6 C18 -172.1(3) 1_455 .
O11 Co2 O6 C18 0.5(5) . .
N6 Co2 O6 C18 -81.9(3) 2_757 .
O2 Co2 O6 Co1 -53.78(15) . .
O8 Co2 O6 Co1 41.34(16) 1_455 .
O11 Co2 O6 Co1 -146.1(4) . .
N6 Co2 O6 Co1 131.51(15) 2_757 .
O9 C19 O8 Co2 -14.4(7) . 1_655
C14 C19 O8 Co2 165.6(3) . 1_655
O8 C19 O9 Co1 -21.1(8) . 1_655
C14 C19 O9 Co1 158.9(3) . 1_655
C15 C16 O10 C20 168.2(4) . .
C17 C16 O10 C20 -13.7(6) . .
N4 C20 O10 C16 -76.2(5) . .
N7 C23 O11 C23' -20.9(14) . .
C24 C23 O11 C23' -110(3) . .
N7 C23 O11 Co2 34(4) . .
C24 C23 O11 Co2 -55(5) . .
N7 C23' O11 C23 19.2(12) . .
C25' C23' O11 C23 109(3) . .
N7 C23' O11 Co2 -144.7(14) . .
C25' C23' O11 Co2 -55(3) . .
O2 Co2 O11 C23 38(3) . .
O8 Co2 O11 C23 -56(3) 1_455 .
O6 Co2 O11 C23 131(3) . .
N6 Co2 O11 C23 -147(3) 2_757 .
O2 Co2 O11 C23' 83.7(10) . .
O8 Co2 O11 C23' -10.4(10) 1_455 .
O6 Co2 O11 C23' 176.9(10) . .
N6 Co2 O11 C23' -101.3(10) 2_757 .
