#------------------------------------------------------------------------------
#$Date: 2017-05-09 04:36:13 +0300 (Tue, 09 May 2017) $
#$Revision: 196567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/82/7228248.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_7228248
loop_
_publ_author_name
'Zhou, Sheng-Bin'
'Wang, Xin-Fang'
'Du, Ceng-Ceng'
'Wang, Duo-Zhi'
'Jia, Dianzeng'
_publ_section_title
;
 A series of new mixed-ligand complexes based on
 3,6-bis(imidazol-1-yl)pyridazine: syntheses, structures, and catalytic
 activities
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00394C
_journal_year                    2017
_chemical_formula_sum            'C28 H22 Co N6 O14'
_chemical_formula_weight         725.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-07 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                105.3360(10)
_cell_angle_beta                 105.4280(10)
_cell_angle_gamma                106.8560(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5905(5)
_cell_length_b                   11.7646(5)
_cell_length_c                   13.5378(6)
_cell_measurement_reflns_used    2756
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.19
_cell_volume                     1445.46(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9549
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.287
_diffrn_reflns_theta_min         1.680
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       Block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         5219
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0592P)²+0.4322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4028
_reflns_number_total             5219
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00394c3.cif
_cod_data_source_block           1
_cod_database_code               7228248
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.887
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C19A C 0.7199(7) -0.0094(7) -0.1630(3) 0.0388(16) Uani 0.658(13) 1 d D U P A 1
H19A H 0.7379 -0.0474 -0.2245 0.047 Uiso 0.658(13) 1 calc R U P A 1
C18A C 0.6176(7) 0.0366(8) -0.1649(3) 0.0384(15) Uani 0.658(13) 1 d D U P A 1
H18A H 0.5517 0.0355 -0.2267 0.046 Uiso 0.658(13) 1 calc R U P A 1
C19B C 0.6775(11) -0.0655(13) -0.1537(7) 0.045(3) Uani 0.342(13) 1 d D U P A 2
H19B H 0.6705 -0.1359 -0.2094 0.054 Uiso 0.342(13) 1 calc R U P A 2
C18B C 0.5771(11) -0.0173(12) -0.1547(7) 0.044(3) Uani 0.342(13) 1 d D U P A 2
H18B H 0.4890 -0.0474 -0.2110 0.053 Uiso 0.342(13) 1 calc R U P A 2
C1 C 0.1599(3) 0.7344(3) 0.6518(2) 0.0272(6) Uani 1 1 d . . . . .
C2 C 0.1737(3) 0.7672(2) 0.5554(2) 0.0246(6) Uani 1 1 d . . . . .
C3 C 0.2519(3) 0.8916(2) 0.5700(2) 0.0248(6) Uani 1 1 d . . . . .
H3 H 0.2939 0.9553 0.6400 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2672(3) 0.9206(2) 0.4803(2) 0.0245(6) Uani 1 1 d . . . . .
C5 C 0.1999(3) 0.8259(2) 0.3742(2) 0.0246(6) Uani 1 1 d . . . . .
H5 H 0.2093 0.8460 0.3139 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1193(3) 0.7023(2) 0.35933(19) 0.0223(5) Uani 1 1 d . . . . .
C7 C 0.1082(3) 0.6732(2) 0.4501(2) 0.0252(6) Uani 1 1 d . . . . .
H7 H 0.0562 0.5897 0.4404 0.030 Uiso 1 1 calc R U . . .
C8 C 0.3595(3) 1.0511(2) 0.4966(2) 0.0272(6) Uani 1 1 d . . . . .
C9 C 0.0466(3) 0.5976(2) 0.24557(19) 0.0224(5) Uani 1 1 d . . . . .
C10 C 0.3211(3) 0.5766(3) 0.1185(2) 0.0318(6) Uani 1 1 d . . . . .
H10 H 0.3289 0.6549 0.1642 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4251(3) 0.5321(3) 0.1298(2) 0.0349(7) Uani 1 1 d . . . . .
H11 H 0.5164 0.5727 0.1834 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2337(3) 0.3935(3) -0.0127(2) 0.0279(6) Uani 1 1 d . . . . .
H12 H 0.1719 0.3210 -0.0746 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4401(3) 0.3288(3) 0.0274(2) 0.0258(6) Uani 1 1 d . . . . .
C14 C 0.5687(3) 0.3522(3) 0.1080(2) 0.0390(8) Uani 1 1 d . . . . .
H14 H 0.6089 0.4210 0.1750 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6313(3) 0.2692(3) 0.0832(2) 0.0380(7) Uani 1 1 d . . . . .
H15 H 0.7164 0.2781 0.1332 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5644(3) 0.1700(3) -0.0195(2) 0.0273(6) Uani 1 1 d . . . . .
C17 C 0.7468(3) 0.0764(2) 0.0069(2) 0.0252(6) Uani 1 1 d D U . . .
H17 H 0.7869 0.1133 0.0835 0.030 Uiso 1 1 calc R U . . .
C20 C 1.0860(3) 0.1687(2) 0.18733(19) 0.0209(5) Uani 1 1 d . . . . .
C21 C 1.1563(3) 0.2645(2) 0.30324(19) 0.0214(5) Uani 1 1 d . . . . .
C22 C 1.1418(3) 0.2270(2) 0.39042(19) 0.0231(5) Uani 1 1 d . . . . .
H22 H 1.0873 0.1426 0.3763 0.028 Uiso 1 1 calc R U . . .
C23 C 1.2082(3) 0.3150(2) 0.49823(19) 0.0235(6) Uani 1 1 d . . . . .
C24 C 1.2924(3) 0.4408(2) 0.5195(2) 0.0247(6) Uani 1 1 d . . . . .
H24 H 1.3376 0.4999 0.5916 0.030 Uiso 1 1 calc R U . . .
C25 C 1.3088(3) 0.4778(2) 0.43351(19) 0.0237(6) Uani 1 1 d . . . . .
C26 C 1.2405(3) 0.3896(2) 0.3250(2) 0.0239(6) Uani 1 1 d . . . . .
H26 H 1.2516 0.4149 0.2673 0.029 Uiso 1 1 calc R U . . .
C27 C 1.4019(3) 0.6105(2) 0.4548(2) 0.0262(6) Uani 1 1 d . . . . .
C28 C 1.1953(3) 0.2783(3) 0.5940(2) 0.0261(6) Uani 1 1 d . . . . .
Co1 Co 0.0000 0.5000 0.0000 0.01843(13) Uani 1 2 d S . P . .
Co2 Co 1.0000 0.0000 0.0000 0.01938(14) Uani 1 2 d S . P A .
N1 N 0.2015(2) 0.4898(2) 0.03012(17) 0.0255(5) Uani 1 1 d . . . . .
N2 N 0.3692(2) 0.4136(2) 0.04534(17) 0.0266(5) Uani 1 1 d . . . . .
N3 N 0.3787(2) 0.2325(2) -0.06783(19) 0.0315(5) Uani 1 1 d . . . . .
N4 N 0.4416(2) 0.1500(2) -0.09213(19) 0.0331(6) Uani 1 1 d . . . . .
N5 N 0.6300(2) 0.0864(2) -0.05527(17) 0.0305(5) Uani 1 1 d D U . . .
N6 N 0.7962(2) 0.0088(2) -0.05357(17) 0.0334(6) Uani 1 1 d D U . . .
O1 O 0.1907(2) 0.81240(19) 0.74109(15) 0.0412(5) Uani 1 1 d . . . . .
O2 O 0.1113(3) 0.6107(2) 0.62850(16) 0.0564(7) Uani 1 1 d D . . . .
H1O H 0.102(4) 0.588(3) 0.680(2) 0.068 Uiso 1 1 d D U . . .
O3 O 0.4245(2) 1.12982(19) 0.59823(16) 0.0462(6) Uani 1 1 d D . . . .
H2O H 0.481(3) 1.202(2) 0.603(3) 0.055 Uiso 1 1 d D U . . .
O4 O 0.3730(2) 1.08056(19) 0.41814(15) 0.0446(6) Uani 1 1 d . . . . .
O5 O 0.06733(19) 0.62503(16) 0.16657(13) 0.0247(4) Uani 1 1 d . . . . .
O6 O -0.0288(2) 0.48767(17) 0.23712(14) 0.0346(5) Uani 1 1 d . . . . .
O7 O 0.0710(2) 0.66134(18) -0.04024(16) 0.0297(4) Uani 1 1 d D . . . .
H1W H 0.007(3) 0.692(4) -0.052(3) 0.089(15) Uiso 1 1 d D . . . .
H2W H 0.063(4) 0.626(3) -0.1069(17) 0.069(12) Uiso 1 1 d D . . . .
O8 O 1.2538(2) 0.35364(19) 0.68838(14) 0.0402(5) Uani 1 1 d . . . . .
O9 O 1.1138(2) 0.15777(19) 0.56419(15) 0.0377(5) Uani 1 1 d D . . . .
H3O H 1.108(3) 0.138(3) 0.618(2) 0.045 Uiso 1 1 d D U . . .
O10 O 1.4611(2) 0.68789(18) 0.55681(15) 0.0383(5) Uani 1 1 d D . . . .
H4O H 1.511(3) 0.761(2) 0.567(3) 0.046 Uiso 1 1 d D U . . .
O11 O 1.4186(2) 0.64157(19) 0.37749(16) 0.0422(5) Uani 1 1 d . . . . .
O12 O 1.09918(19) 0.20240(16) 0.10807(13) 0.0251(4) Uani 1 1 d . . . . .
O13 O 1.01718(19) 0.05331(16) 0.16837(13) 0.0252(4) Uani 1 1 d . . . . .
O14 O 0.1129(3) 0.1150(2) 0.74396(18) 0.0556(7) Uani 1 1 d D . . . .
H3W H 0.184(3) 0.157(3) 0.799(2) 0.083 Uiso 1 1 d D U . . .
H4W H 0.076(4) 0.050(3) 0.755(3) 0.083 Uiso 1 1 d D U . . .
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
C18A C19A N6 109.6(3) . .
C19A C18A N5 106.1(3) . .
C18B C19B N6 108.7(5) . .
C19B C18B N5 107.0(5) . .
O1 C1 O2 123.8(2) . .
O1 C1 C2 123.8(2) . .
O2 C1 C2 112.4(2) . .
C3 C2 C7 119.7(2) . .
C3 C2 C1 120.2(2) . .
C7 C2 C1 120.1(2) . .
C4 C3 C2 119.8(2) . .
C3 C4 C5 120.3(2) . .
C3 C4 C8 120.0(2) . .
C5 C4 C8 119.7(2) . .
C6 C5 C4 119.9(2) . .
C7 C6 C5 119.5(2) . .
C7 C6 C9 119.5(2) . .
C5 C6 C9 121.0(2) . .
C6 C7 C2 120.8(2) . .
O4 C8 O3 123.2(3) . .
O4 C8 C4 121.5(2) . .
O3 C8 C4 115.3(2) . .
O5 C9 O6 124.3(2) . .
O5 C9 C6 117.8(2) . .
O6 C9 C6 117.9(2) . .
C11 C10 N1 110.1(2) . .
C10 C11 N2 106.1(2) . .
N1 C12 N2 111.0(2) . .
N3 C13 C14 124.1(2) . .
N3 C13 N2 115.9(2) . .
C14 C13 N2 119.9(2) . .
C15 C14 C13 116.2(3) . .
C14 C15 C16 118.0(2) . .
N4 C16 C15 123.8(2) . .
N4 C16 N5 115.1(2) . .
C15 C16 N5 121.1(2) . .
N6 C17 N5 111.9(2) . .
O13 C20 O12 119.5(2) . .
O13 C20 C21 120.3(2) . .
O12 C20 C21 120.2(2) . .
O13 C20 Co2 58.77(12) . .
O12 C20 Co2 61.12(12) . .
C21 C20 Co2 171.48(16) . .
C26 C21 C22 119.5(2) . .
C26 C21 C20 120.3(2) . .
C22 C21 C20 120.1(2) . .
C23 C22 C21 120.4(2) . .
C22 C23 C24 119.7(2) . .
C22 C23 C28 121.9(2) . .
C24 C23 C28 118.3(2) . .
C25 C24 C23 120.0(2) . .
C24 C25 C26 120.2(2) . .
C24 C25 C27 120.8(2) . .
C26 C25 C27 119.0(2) . .
C21 C26 C25 120.1(2) . .
O11 C27 O10 123.8(2) . .
O11 C27 C25 120.3(2) . .
O10 C27 C25 116.0(2) . .
O8 C28 O9 124.5(2) . .
O8 C28 C23 122.6(2) . .
O9 C28 C23 113.0(2) . .
O7 Co1 O7 180.00(13) 2_565 .
O7 Co1 N1 90.15(8) 2_565 .
O7 Co1 N1 89.85(8) . .
O7 Co1 N1 89.85(8) 2_565 2_565
O7 Co1 N1 90.15(8) . 2_565
N1 Co1 N1 180.0 . 2_565
O7 Co1 O5 91.52(7) 2_565 .
O7 Co1 O5 88.48(7) . .
N1 Co1 O5 90.84(7) . .
N1 Co1 O5 89.16(7) 2_565 .
O7 Co1 O5 88.48(7) 2_565 2_565
O7 Co1 O5 91.52(7) . 2_565
N1 Co1 O5 89.16(7) . 2_565
N1 Co1 O5 90.84(7) 2_565 2_565
O5 Co1 O5 180.0 . 2_565
N6 Co2 N6 180.0 . 2_755
N6 Co2 O13 87.58(7) . 2_755
N6 Co2 O13 92.41(7) 2_755 2_755
N6 Co2 O13 92.42(7) . .
N6 Co2 O13 87.59(7) 2_755 .
O13 Co2 O13 180.00(16) 2_755 .
N6 Co2 O12 92.00(7) . .
N6 Co2 O12 88.00(7) 2_755 .
O13 Co2 O12 119.61(6) 2_755 .
O13 Co2 O12 60.40(6) . .
N6 Co2 O12 88.00(7) . 2_755
N6 Co2 O12 92.00(7) 2_755 2_755
O13 Co2 O12 60.40(6) 2_755 2_755
O13 Co2 O12 119.60(6) . 2_755
O12 Co2 O12 180.0 . 2_755
N6 Co2 C20 94.75(8) . .
N6 Co2 C20 85.25(8) 2_755 .
O13 Co2 C20 149.83(7) 2_755 .
O13 Co2 C20 30.17(7) . .
O12 Co2 C20 30.37(7) . .
O12 Co2 C20 149.63(7) 2_755 .
N6 Co2 C20 85.25(8) . 2_755
N6 Co2 C20 94.75(8) 2_755 2_755
O13 Co2 C20 30.17(7) 2_755 2_755
O13 Co2 C20 149.83(7) . 2_755
O12 Co2 C20 149.63(7) . 2_755
O12 Co2 C20 30.37(7) 2_755 2_755
C20 Co2 C20 180.0 . 2_755
C12 N1 C10 106.3(2) . .
C12 N1 Co1 128.92(18) . .
C10 N1 Co1 123.41(17) . .
C12 N2 C11 106.6(2) . .
C12 N2 C13 127.5(2) . .
C11 N2 C13 125.9(2) . .
C13 N3 N4 119.4(2) . .
C16 N4 N3 118.6(2) . .
C17 N5 C18B 104.2(4) . .
C17 N5 C18A 106.4(3) . .
C17 N5 C16 126.9(2) . .
C18B N5 C16 128.1(4) . .
C18A N5 C16 123.1(3) . .
C17 N6 C19B 103.4(4) . .
C17 N6 C19A 105.1(3) . .
C17 N6 Co2 126.00(17) . .
C19B N6 Co2 130.1(4) . .
C19A N6 Co2 124.0(3) . .
C9 O5 Co1 128.16(16) . .
C20 O12 Co2 88.51(14) . .
C20 O13 Co2 91.06(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C19A C18A 1.342(5) .
C19A N6 1.410(4) .
C18A N5 1.398(4) .
C19B C18B 1.341(8) .
C19B N6 1.418(6) .
C18B N5 1.396(6) .
C1 O1 1.200(3) .
C1 O2 1.311(3) .
C1 C2 1.487(4) .
C2 C3 1.387(4) .
C2 C7 1.390(3) .
C3 C4 1.382(4) .
C4 C5 1.400(3) .
C4 C8 1.482(4) .
C5 C6 1.385(4) .
C6 C7 1.384(3) .
C6 C9 1.516(3) .
C8 O4 1.232(3) .
C8 O3 1.295(3) .
C9 O5 1.250(3) .
C9 O6 1.264(3) .
C10 C11 1.341(4) .
C10 N1 1.370(3) .
C11 N2 1.385(3) .
C12 N1 1.310(3) .
C12 N2 1.355(3) .
C13 N3 1.312(3) .
C13 C14 1.398(4) .
C13 N2 1.422(3) .
C14 C15 1.351(4) .
C15 C16 1.391(4) .
C16 N4 1.316(3) .
C16 N5 1.417(3) .
C17 N6 1.304(3) .
C17 N5 1.354(3) .
C20 O13 1.258(3) .
C20 O12 1.265(3) .
C20 C21 1.498(3) .
C20 Co2 2.502(2) .
C21 C26 1.384(4) .
C21 C22 1.394(3) .
C22 C23 1.389(3) .
C23 C24 1.393(4) .
C23 C28 1.498(3) .
C24 C25 1.381(4) .
C25 C26 1.397(3) .
C25 C27 1.487(4) .
C27 O11 1.234(3) .
C27 O10 1.294(3) .
C28 O8 1.210(3) .
C28 O9 1.311(3) .
Co1 O7 2.0981(18) 2_565
Co1 O7 2.0981(18) .
Co1 N1 2.109(2) .
Co1 N1 2.109(2) 2_565
Co1 O5 2.1304(16) .
Co1 O5 2.1304(16) 2_565
Co2 N6 2.129(2) .
Co2 N6 2.129(2) 2_755
Co2 O13 2.1398(16) 2_755
Co2 O13 2.1398(16) .
Co2 O12 2.1916(16) .
Co2 O12 2.1916(16) 2_755
Co2 C20 2.502(2) 2_755
N3 N4 1.348(3) .
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
C19A H19A O4 0.93 2.44 3.127(4) 130.7 2_665
C19A H19A O13 0.93 2.53 2.991(6) 111.0 2_755
C11 H11 O8 0.93 2.33 3.252(3) 172.1 2_766
C14 H14 O8 0.93 2.51 3.396(4) 159.1 2_766
C15 H15 O1 0.93 2.38 3.164(3) 141.5 2_666
C17 H17 O1 0.93 2.22 3.119(3) 161.4 2_666
O2 H1O O6 0.827(19) 1.80(2) 2.605(3) 163(4) 2_566
O3 H2O O11 0.859(18) 1.745(19) 2.599(3) 172(3) 2_776
O7 H1W O12 0.856(19) 2.06(2) 2.869(2) 158(4) 2_665
O7 H2W O6 0.858(18) 1.78(2) 2.611(3) 163(4) 2_565
O9 H3O O14 0.837(18) 1.781(18) 2.614(3) 173(3) 1_655
O10 H4O O4 0.825(18) 1.830(18) 2.654(3) 176(3) 2_776
O14 H3W N3 0.811(19) 2.10(2) 2.896(3) 169(4) 1_556
O14 H4W O13 0.827(19) 2.01(2) 2.785(3) 157(4) 2_656
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
N6 C19A C18A N5 0.9(6)
N6 C19B C18B N5 -0.7(13)
O1 C1 C2 C3 13.9(4)
O2 C1 C2 C3 -165.7(3)
O1 C1 C2 C7 -166.0(3)
O2 C1 C2 C7 14.4(4)
C7 C2 C3 C4 -1.7(4)
C1 C2 C3 C4 178.4(2)
C2 C3 C4 C5 2.3(4)
C2 C3 C4 C8 -175.4(2)
C3 C4 C5 C6 -0.9(4)
C8 C4 C5 C6 176.8(2)
C4 C5 C6 C7 -1.1(4)
C4 C5 C6 C9 -179.3(2)
C5 C6 C7 C2 1.8(4)
C9 C6 C7 C2 179.9(2)
C3 C2 C7 C6 -0.3(4)
C1 C2 C7 C6 179.6(2)
C3 C4 C8 O4 -178.5(3)
C5 C4 C8 O4 3.8(4)
C3 C4 C8 O3 2.0(4)
C5 C4 C8 O3 -175.7(2)
C7 C6 C9 O5 -174.8(2)
C5 C6 C9 O5 3.3(4)
C7 C6 C9 O6 3.9(4)
C5 C6 C9 O6 -178.0(2)
N1 C10 C11 N2 0.2(3)
N3 C13 C14 C15 0.6(5)
N2 C13 C14 C15 -178.1(3)
C13 C14 C15 C16 0.8(5)
C14 C15 C16 N4 -2.3(5)
C14 C15 C16 N5 174.2(3)
O13 C20 C21 C26 175.4(2)
O12 C20 C21 C26 -2.3(3)
O13 C20 C21 C22 -2.2(3)
O12 C20 C21 C22 -179.9(2)
C26 C21 C22 C23 1.6(4)
C20 C21 C22 C23 179.2(2)
C21 C22 C23 C24 -1.5(4)
C21 C22 C23 C28 -179.9(2)
C22 C23 C24 C25 0.5(4)
C28 C23 C24 C25 179.0(2)
C23 C24 C25 C26 0.3(4)
C23 C24 C25 C27 -178.0(2)
C22 C21 C26 C25 -0.8(4)
C20 C21 C26 C25 -178.4(2)
C24 C25 C26 C21 -0.1(4)
C27 C25 C26 C21 178.2(2)
C24 C25 C27 O11 178.1(2)
C26 C25 C27 O11 -0.3(4)
C24 C25 C27 O10 -2.2(4)
C26 C25 C27 O10 179.5(2)
C22 C23 C28 O8 179.2(2)
C24 C23 C28 O8 0.8(4)
C22 C23 C28 O9 -1.4(4)
C24 C23 C28 O9 -179.8(2)
N2 C12 N1 C10 0.8(3)
N2 C12 N1 Co1 -165.80(17)
C11 C10 N1 C12 -0.6(3)
C11 C10 N1 Co1 166.9(2)
N1 C12 N2 C11 -0.7(3)
N1 C12 N2 C13 176.9(2)
C10 C11 N2 C12 0.3(3)
C10 C11 N2 C13 -177.3(3)
N3 C13 N2 C12 14.8(4)
C14 C13 N2 C12 -166.4(3)
N3 C13 N2 C11 -168.1(3)
C14 C13 N2 C11 10.7(4)
C14 C13 N3 N4 -0.7(4)
N2 C13 N3 N4 178.1(2)
C15 C16 N4 N3 2.3(4)
N5 C16 N4 N3 -174.4(2)
C13 N3 N4 C16 -0.8(4)
N6 C17 N5 C18B 21.8(8)
N6 C17 N5 C18A -9.3(5)
N6 C17 N5 C16 -168.0(3)
C19B C18B N5 C17 -11.9(11)
C19B C18B N5 C16 178.1(7)
C19A C18A N5 C17 4.8(5)
C19A C18A N5 C16 164.4(4)
N4 C16 N5 C17 -171.6(3)
C15 C16 N5 C17 11.6(4)
N4 C16 N5 C18B -3.7(11)
C15 C16 N5 C18B 179.5(10)
N4 C16 N5 C18A 33.0(6)
C15 C16 N5 C18A -143.8(5)
N5 C17 N6 C19B -21.9(8)
N5 C17 N6 C19A 9.6(5)
N5 C17 N6 Co2 165.36(19)
C18B C19B N6 C17 13.4(11)
C18B C19B N6 Co2 -174.2(7)
C18A C19A N6 C17 -6.4(6)
C18A C19A N6 Co2 -162.7(4)
O6 C9 O5 Co1 -5.0(4)
C6 C9 O5 Co1 173.62(14)
O13 C20 O12 Co2 -7.4(2)
C21 C20 O12 Co2 170.33(19)
O12 C20 O13 Co2 7.6(2)
C21 C20 O13 Co2 -170.15(19)
