#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/94/2229430.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_2229430
loop_
_publ_author_name
'Assey, Gervas E.'
'Butcher, Ray J.'
'Gultneh, Yilma'
_publ_section_title
;
 Di-μ₂-acetato-diacetato-bis{μ₂-3,3',5,5'-tetramethoxy-2,2-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}tricobalt(II,III)
 dichloromethane disolvate
;
_journal_coeditor_code           JJ2072
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m303
_journal_page_last               m304
_journal_paper_doi               10.1107/S1600536811003783
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Co3 (C2 H3 O2)4 (C20 H22 N2 O6)2], 2C H2 Cl2'
_chemical_formula_moiety         'C48 H56 Co3 N4 O20, 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H60 Cl4 Co3 N4 O20'
_chemical_formula_weight         1355.61
_chemical_name_systematic
;
Di-μ₂-acetato-diacetato-bis{μ₂-3,3',5,5'-tetramethoxy-2,2-[ethane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}tricobalt(II,III) dichloromethane
disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.724(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9235(9)
_cell_length_b                   13.4407(8)
_cell_length_c                   16.0019(11)
_cell_measurement_reflns_used    4463
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      73.9172
_cell_measurement_theta_min      4.4249
_cell_volume                     2762.2(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Ruby (Gemini Cu) detector
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10708
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.21
_diffrn_reflns_theta_min         4.45
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.447
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick needle'
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.109
_refine_diff_density_min         -1.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0832
_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)+(0.1718P)²+2.5393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2510
_reflns_number_gt                3777
_reflns_number_total             5306
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jj2072.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229430
_cod_database_fobs_code          2229430
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.31088(7) 0.37441(7) 0.38337(6) 0.0133(3) Uani d . 1 . .
Co Co2 0.5000 0.5000 0.5000 0.0138(3) Uani d S 1 . .
Cl Cl1 -0.1730(2) 0.4911(2) 0.0248(2) 0.0736(8) Uani d . 1 . .
Cl Cl2 -0.2861(3) 0.3805(3) 0.1142(2) 0.0826(10) Uani d . 1 . .
O O1 0.4170(3) 0.4463(3) 0.3637(3) 0.0142(8) Uani d . 1 . .
O O2 0.3510(3) 0.4519(3) 0.4897(3) 0.0176(9) Uani d . 1 . .
O O3 0.5670(4) 0.6103(3) 0.1809(3) 0.0229(10) Uani d . 1 . .
O O4 0.3576(4) 0.3258(4) 0.0695(3) 0.0239(10) Uani d . 1 . .
O O5 0.0593(4) 0.3797(4) 0.5633(3) 0.0276(11) Uani d . 1 . .
O O6 0.2587(4) 0.6707(4) 0.6799(3) 0.0279(11) Uani d . 1 . .
O O11A 0.4076(3) 0.2697(3) 0.4437(3) 0.0178(9) Uani d . 1 . .
O O12A 0.5482(3) 0.3568(3) 0.5344(3) 0.0182(9) Uani d . 1 . .
O O21A 0.2186(3) 0.4771(3) 0.3178(3) 0.0213(10) Uani d . 1 . .
O O22A 0.0637(4) 0.3991(4) 0.2533(3) 0.0296(11) Uani d . 1 . .
N N1 0.2737(4) 0.2957(4) 0.2792(3) 0.0154(10) Uani d . 1 . .
N N2 0.2130(4) 0.3016(4) 0.4107(3) 0.0179(11) Uani d . 1 . .
C C -0.1698(10) 0.3882(8) 0.0942(7) 0.062(3) Uani d . 1 . .
H H0A -0.1096 0.3946 0.1527 0.075 Uiso calc R 1 . .
H H0B -0.1608 0.3263 0.0644 0.075 Uiso calc R 1 . .
C C1 0.4274(4) 0.4539(5) 0.2860(4) 0.0146(12) Uani d . 1 . .
C C2 0.4903(4) 0.5312(5) 0.2754(4) 0.0129(11) Uani d . 1 . .
H H2A 0.5195 0.5790 0.3222 0.015 Uiso calc R 1 . .
C C3 0.5093(5) 0.5373(5) 0.1979(4) 0.0190(13) Uani d . 1 . .
C C4 0.6125(5) 0.6836(5) 0.2508(4) 0.0265(15) Uani d . 1 . .
H H4A 0.6550 0.7298 0.2323 0.040 Uiso calc R 1 . .
H H4B 0.6563 0.6503 0.3072 0.040 Uiso calc R 1 . .
H H4C 0.5570 0.7205 0.2607 0.040 Uiso calc R 1 . .
C C5 0.4666(5) 0.4690(5) 0.1259(4) 0.0188(13) Uani d . 1 . .
H H5A 0.4817 0.4740 0.0731 0.023 Uiso calc R 1 . .
C C6 0.4019(5) 0.3940(5) 0.1342(4) 0.0170(12) Uani d . 1 . .
C C7 0.3851(7) 0.3271(6) -0.0085(5) 0.0353(18) Uani d . 1 . .
H H7A 0.3580 0.2671 -0.0448 0.053 Uiso calc R 1 . .
H H7B 0.4611 0.3288 0.0114 0.053 Uiso calc R 1 . .
H H7C 0.3550 0.3861 -0.0452 0.053 Uiso calc R 1 . .
C C8 0.3786(5) 0.3854(5) 0.2132(4) 0.0179(12) Uani d . 1 . .
C C9 0.3083(4) 0.3071(5) 0.2162(4) 0.0150(12) Uani d . 1 . .
H H9A 0.2861 0.2607 0.1678 0.018 Uiso calc R 1 . .
C C10 0.1969(5) 0.2181(5) 0.2716(4) 0.0210(13) Uani d . 1 . .
H H10A 0.2179 0.1549 0.2518 0.025 Uiso calc R 1 . .
H H10B 0.1280 0.2376 0.2261 0.025 Uiso calc R 1 . .
C C11 0.1902(6) 0.2044(5) 0.3629(5) 0.0267(15) Uani d . 1 . .
H H11A 0.1197 0.1814 0.3551 0.032 Uiso calc R 1 . .
H H11B 0.2413 0.1538 0.3987 0.032 Uiso calc R 1 . .
C C12 0.1734(4) 0.3272(5) 0.4676(4) 0.0176(12) Uani d . 1 . .
H H12A 0.1235 0.2839 0.4752 0.021 Uiso calc R 1 . .
C C13 0.1990(5) 0.4164(5) 0.5206(4) 0.0181(13) Uani d . 1 . .
C C14 0.1394(5) 0.4440(5) 0.5709(4) 0.0238(14) Uani d . 1 . .
C C15 -0.0028(6) 0.4037(6) 0.6139(5) 0.0316(17) Uani d . 1 . .
H H15A -0.0562 0.3525 0.6038 0.047 Uiso calc R 1 . .
H H15B -0.0363 0.4684 0.5941 0.047 Uiso calc R 1 . .
H H15C 0.0417 0.4067 0.6786 0.047 Uiso calc R 1 . .
C C16 0.1603(5) 0.5288(5) 0.6242(5) 0.0231(14) Uani d . 1 . .
H H16A 0.1192 0.5456 0.6577 0.028 Uiso calc R 1 . .
C C17 0.2433(5) 0.5885(5) 0.6274(4) 0.0223(14) Uani d . 1 . .
C C18 0.3486(6) 0.7310(6) 0.6947(6) 0.041(2) Uani d . 1 . .
H H18A 0.3498 0.7866 0.7347 0.061 Uiso calc R 1 . .
H H18B 0.3458 0.7570 0.6366 0.061 Uiso calc R 1 . .
H H18C 0.4116 0.6907 0.7229 0.061 Uiso calc R 1 . .
C C19 0.3059(5) 0.5648(5) 0.5799(4) 0.0185(13) Uani d . 1 . .
H H19A 0.3616 0.6072 0.5825 0.022 Uiso calc R 1 . .
C C20 0.2851(4) 0.4775(5) 0.5283(4) 0.0178(13) Uani d . 1 . .
C C11A 0.5005(5) 0.2775(5) 0.5022(4) 0.0175(12) Uani d . 1 . .
C C12A 0.5555(5) 0.1810(5) 0.5336(5) 0.0272(15) Uani d . 1 . .
H H12B 0.5189 0.1282 0.4910 0.041 Uiso calc R 1 . .
H H12C 0.5569 0.1651 0.5938 0.041 Uiso calc R 1 . .
H H12D 0.6270 0.1863 0.5367 0.041 Uiso calc R 1 . .
C C21A 0.1218(5) 0.4706(5) 0.2639(4) 0.0210(13) Uani d . 1 . .
C C22A 0.0821(6) 0.5634(6) 0.2093(5) 0.0308(16) Uani d . 1 . .
H H22A 0.0067 0.5580 0.1758 0.046 Uiso calc R 1 . .
H H22B 0.1163 0.5717 0.1665 0.046 Uiso calc R 1 . .
H H22C 0.0974 0.6210 0.2500 0.046 Uiso calc R 1 . .
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'
Cl Cl 0.3639 0.7018 '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
N2 Co1 N1 . . 86.4(2) ?
N2 Co1 O2 . . 93.9(2) ?
N1 Co1 O2 . . 178.7(2) ?
N2 Co1 O1 . . 176.1(2) ?
N1 Co1 O1 . . 96.1(2) ?
O2 Co1 O1 . . 83.65(18) ?
N2 Co1 O21A . . 96.4(2) ?
N1 Co1 O21A . . 91.4(2) ?
O2 Co1 O21A . . 89.90(19) ?
O1 Co1 O21A . . 86.66(19) ?
N2 Co1 O11A . . 86.1(2) ?
N1 Co1 O11A . . 86.2(2) ?
O2 Co1 O11A . . 92.57(18) ?
O1 Co1 O11A . . 90.98(18) ?
O21A Co1 O11A . . 176.38(19) ?
O12A Co2 O12A 3_666 . 180.0000(10) ?
O12A Co2 O2 3_666 3_666 86.78(17) ?
O12A Co2 O2 . 3_666 93.22(17) ?
O12A Co2 O2 3_666 . 93.22(17) ?
O12A Co2 O2 . . 86.78(17) ?
O2 Co2 O2 3_666 . 180.0 ?
O12A Co2 O1 3_666 . 92.92(16) ?
O12A Co2 O1 . . 87.08(16) ?
O2 Co2 O1 3_666 . 107.85(15) ?
O2 Co2 O1 . . 72.15(15) ?
O12A Co2 O1 3_666 3_666 87.08(16) ?
O12A Co2 O1 . 3_666 92.92(16) ?
O2 Co2 O1 3_666 3_666 72.15(15) ?
O2 Co2 O1 . 3_666 107.85(15) ?
O1 Co2 O1 . 3_666 180.0000(10) ?
C1 O1 Co1 . . 125.3(4) ?
C1 O1 Co2 . . 136.1(4) ?
Co1 O1 Co2 . . 98.66(17) ?
C20 O2 Co1 . . 122.9(4) ?
C20 O2 Co2 . . 135.6(4) ?
Co1 O2 Co2 . . 100.29(18) ?
C3 O3 C4 . . 117.0(5) ?
C6 O4 C7 . . 117.7(5) ?
C14 O5 C15 . . 116.9(6) ?
C17 O6 C18 . . 118.9(5) ?
C11A O11A Co1 . . 128.5(4) ?
C11A O12A Co2 . . 128.5(4) ?
C21A O21A Co1 . . 128.8(4) ?
C9 N1 C10 . . 120.3(5) ?
C9 N1 Co1 . . 125.0(4) ?
C10 N1 Co1 . . 114.7(4) ?
C12 N2 C11 . . 122.4(5) ?
C12 N2 Co1 . . 125.5(4) ?
C11 N2 Co1 . . 111.9(4) ?
Cl1 C Cl2 . . 110.9(7) ?
Cl1 C H0A . . 109.5 ?
Cl2 C H0A . . 109.5 ?
Cl1 C H0B . . 109.5 ?
Cl2 C H0B . . 109.5 ?
H0A C H0B . . 108.0 ?
O1 C1 C2 . . 118.2(5) ?
O1 C1 C8 . . 122.0(5) ?
C2 C1 C8 . . 119.8(5) ?
C3 C2 C1 . . 119.9(6) ?
C3 C2 H2A . . 120.0 ?
C1 C2 H2A . . 120.0 ?
O3 C3 C2 . . 124.1(6) ?
O3 C3 C5 . . 113.6(6) ?
C2 C3 C5 . . 122.3(6) ?
O3 C4 H4A . . 109.5 ?
O3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
O3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C6 C5 C3 . . 118.5(5) ?
C6 C5 H5A . . 120.8 ?
C3 C5 H5A . . 120.8 ?
O4 C6 C5 . . 122.9(5) ?
O4 C6 C8 . . 115.8(5) ?
C5 C6 C8 . . 121.4(6) ?
O4 C7 H7A . . 109.5 ?
O4 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
O4 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 C1 . . 118.0(6) ?
C6 C8 C9 . . 118.4(6) ?
C1 C8 C9 . . 123.5(6) ?
N1 C9 C8 . . 125.2(6) ?
N1 C9 H9A . . 117.4 ?
C8 C9 H9A . . 117.4 ?
N1 C10 C11 . . 108.8(5) ?
N1 C10 H10A . . 109.9 ?
C11 C10 H10A . . 109.9 ?
N1 C10 H10B . . 109.9 ?
C11 C10 H10B . . 109.9 ?
H10A C10 H10B . . 108.3 ?
N2 C11 C10 . . 108.0(5) ?
N2 C11 H11A . . 110.1 ?
C10 C11 H11A . . 110.1 ?
N2 C11 H11B . . 110.1 ?
C10 C11 H11B . . 110.1 ?
H11A C11 H11B . . 108.4 ?
N2 C12 C13 . . 124.7(6) ?
N2 C12 H12A . . 117.7 ?
C13 C12 H12A . . 117.7 ?
C14 C13 C20 . . 117.5(6) ?
C14 C13 C12 . . 119.5(6) ?
C20 C13 C12 . . 123.0(5) ?
O5 C14 C16 . . 122.7(6) ?
O5 C14 C13 . . 114.7(6) ?
C16 C14 C13 . . 122.6(6) ?
O5 C15 H15A . . 109.5 ?
O5 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
O5 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 C17 . . 118.1(6) ?
C14 C16 H16A . . 121.0 ?
C17 C16 H16A . . 121.0 ?
O6 C17 C16 . . 115.1(6) ?
O6 C17 C19 . . 122.8(6) ?
C16 C17 C19 . . 122.2(6) ?
O6 C18 H18A . . 109.5 ?
O6 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
O6 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 C20 . . 118.8(6) ?
C17 C19 H19A . . 120.6 ?
C20 C19 H19A . . 120.6 ?
O2 C20 C19 . . 117.8(5) ?
O2 C20 C13 . . 121.3(6) ?
C19 C20 C13 . . 120.9(6) ?
O12A C11A O11A . . 126.6(6) ?
O12A C11A C12A . . 118.5(5) ?
O11A C11A C12A . . 114.9(6) ?
C11A C12A H12B . . 109.5 ?
C11A C12A H12C . . 109.5 ?
H12B C12A H12C . . 109.5 ?
C11A C12A H12D . . 109.5 ?
H12B C12A H12D . . 109.5 ?
H12C C12A H12D . . 109.5 ?
O22A C21A O21A . . 127.5(6) ?
O22A C21A C22A . . 119.8(6) ?
O21A C21A C22A . . 112.8(6) ?
C21A C22A H22A . . 109.5 ?
C21A C22A H22B . . 109.5 ?
H22A C22A H22B . . 109.5 ?
C21A C22A H22C . . 109.5 ?
H22A C22A H22C . . 109.5 ?
H22B C22A H22C . . 109.5 ?
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
Co1 N2 . 1.861(5) ?
Co1 N1 . 1.871(5) ?
Co1 O2 . 1.887(4) ?
Co1 O1 . 1.891(4) ?
Co1 O21A . 1.902(5) ?
Co1 O11A . 1.929(4) ?
Co2 O12A 3_666 2.043(4) ?
Co2 O12A . 2.043(4) ?
Co2 O2 3_666 2.117(4) ?
Co2 O2 . 2.117(4) ?
Co2 O1 . 2.160(4) ?
Co2 O1 3_666 2.160(4) ?
Cl1 C . 1.763(10) ?
Cl2 C . 1.771(13) ?
O1 C1 . 1.310(7) ?
O2 C20 . 1.334(7) ?
O3 C3 . 1.361(8) ?
O3 C4 . 1.441(8) ?
O4 C6 . 1.342(7) ?
O4 C7 . 1.440(8) ?
O5 C14 . 1.380(8) ?
O5 C15 . 1.431(8) ?
O6 C17 . 1.353(8) ?
O6 C18 . 1.432(9) ?
O11A C11A . 1.275(7) ?
O12A C11A . 1.256(8) ?
O21A C21A . 1.293(8) ?
O22A C21A . 1.226(8) ?
N1 C9 . 1.282(8) ?
N1 C10 . 1.465(8) ?
N2 C12 . 1.281(8) ?
N2 C11 . 1.485(8) ?
C H0A . 0.9900 ?
C H0B . 0.9900 ?
C1 C2 . 1.411(8) ?
C1 C8 . 1.433(8) ?
C2 C3 . 1.366(9) ?
C2 H2A . 0.9500 ?
C3 C5 . 1.412(9) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 C6 . 1.391(9) ?
C5 H5A . 0.9500 ?
C6 C8 . 1.425(9) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 C9 . 1.451(8) ?
C9 H9A . 0.9500 ?
C10 C11 . 1.511(9) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 C13 . 1.432(9) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.411(9) ?
C13 C20 . 1.418(9) ?
C14 C16 . 1.385(10) ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 C17 . 1.393(9) ?
C16 H16A . 0.9500 ?
C17 C19 . 1.397(9) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 C20 . 1.400(9) ?
C19 H19A . 0.9500 ?
C11A C12A . 1.491(9) ?
C12A H12B . 0.9800 ?
C12A H12C . 0.9800 ?
C12A H12D . 0.9800 ?
C21A C22A . 1.500(10) ?
C22A H22A . 0.9800 ?
C22A H22B . 0.9800 ?
C22A H22C . 0.9800 ?
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
C H0A O22A . 0.99 2.33 3.269(13) 158
C4 H4A O6 4_675 0.98 2.35 3.326(8) 175
C7 H7A O6 2_545 0.98 2.51 3.421(9) 156
C11 H11A O3 2_545 0.99 2.62 3.602(8) 174
C11 H11B Cl1 4_666 0.99 2.73 3.664(8) 158
C15 H15A O4 4_566 0.98 2.64 3.568(10) 158
C12A H12B Cl1 2_545 0.98 2.91 3.354(8) 108
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 Co1 O1 C1 . . . . 18.7(5) ?
O2 Co1 O1 C1 . . . . -162.6(5) ?
O21A Co1 O1 C1 . . . . -72.3(5) ?
O11A Co1 O1 C1 . . . . 104.9(5) ?
N1 Co1 O1 Co2 . . . . -160.9(2) ?
O2 Co1 O1 Co2 . . . . 17.86(18) ?
O21A Co1 O1 Co2 . . . . 108.13(19) ?
O11A Co1 O1 Co2 . . . . -74.62(18) ?
O12A Co2 O1 C1 3_666 . . . 71.5(5) ?
O12A Co2 O1 C1 . . . . -108.5(5) ?
O2 Co2 O1 C1 3_666 . . . -16.1(6) ?
O2 Co2 O1 C1 . . . . 163.9(6) ?
O12A Co2 O1 Co1 3_666 . . . -109.03(19) ?
O12A Co2 O1 Co1 . . . . 70.97(19) ?
O2 Co2 O1 Co1 3_666 . . . 163.42(17) ?
O2 Co2 O1 Co1 . . . . -16.58(17) ?
N2 Co1 O2 C20 . . . . -32.5(5) ?
O1 Co1 O2 C20 . . . . 150.6(5) ?
O21A Co1 O2 C20 . . . . 63.9(5) ?
O11A Co1 O2 C20 . . . . -118.7(5) ?
N2 Co1 O2 Co2 . . . . 158.6(2) ?
O1 Co1 O2 Co2 . . . . -18.32(19) ?
O21A Co1 O2 Co2 . . . . -105.0(2) ?
O11A Co1 O2 Co2 . . . . 72.4(2) ?
O12A Co2 O2 C20 3_666 . . . -57.9(6) ?
O12A Co2 O2 C20 . . . . 122.1(6) ?
O1 Co2 O2 C20 . . . . -149.9(6) ?
O1 Co2 O2 C20 3_666 . . . 30.1(6) ?
O12A Co2 O2 Co1 3_666 . . . 108.7(2) ?
O12A Co2 O2 Co1 . . . . -71.3(2) ?
O1 Co2 O2 Co1 . . . . 16.70(17) ?
O1 Co2 O2 Co1 3_666 . . . -163.30(17) ?
N2 Co1 O11A C11A . . . . -133.8(5) ?
N1 Co1 O11A C11A . . . . 139.6(5) ?
O2 Co1 O11A C11A . . . . -40.1(5) ?
O1 Co1 O11A C11A . . . . 43.6(5) ?
O2 Co2 O12A C11A 3_666 . . . -140.5(5) ?
O2 Co2 O12A C11A . . . . 39.5(5) ?
O1 Co2 O12A C11A . . . . -32.8(5) ?
O1 Co2 O12A C11A 3_666 . . . 147.2(5) ?
N2 Co1 O21A C21A . . . . -37.0(6) ?
N1 Co1 O21A C21A . . . . 49.5(5) ?
O2 Co1 O21A C21A . . . . -130.8(5) ?
O1 Co1 O21A C21A . . . . 145.5(5) ?
N2 Co1 N1 C9 . . . . 175.4(5) ?
O1 Co1 N1 C9 . . . . -7.7(5) ?
O21A Co1 N1 C9 . . . . 79.1(5) ?
O11A Co1 N1 C9 . . . . -98.3(5) ?
N2 Co1 N1 C10 . . . . -2.9(4) ?
O1 Co1 N1 C10 . . . . 174.0(4) ?
O21A Co1 N1 C10 . . . . -99.2(4) ?
O11A Co1 N1 C10 . . . . 83.4(4) ?
N1 Co1 N2 C12 . . . . -162.8(6) ?
O2 Co1 N2 C12 . . . . 18.5(5) ?
O1 Co1 N2 C12 . . . . 69(3) ?
O21A Co1 N2 C12 . . . . -71.9(5) ?
O11A Co1 N2 C12 . . . . 110.8(5) ?
N1 Co1 N2 C11 . . . . 21.3(4) ?
O2 Co1 N2 C11 . . . . -157.4(4) ?
O21A Co1 N2 C11 . . . . 112.3(4) ?
O11A Co1 N2 C11 . . . . -65.1(4) ?
Co1 O1 C1 C2 . . . . 162.2(4) ?
Co2 O1 C1 C2 . . . . -18.5(8) ?
Co1 O1 C1 C8 . . . . -19.0(8) ?
Co2 O1 C1 C8 . . . . 160.4(4) ?
O1 C1 C2 C3 . . . . 175.2(5) ?
C8 C1 C2 C3 . . . . -3.6(8) ?
C4 O3 C3 C2 . . . . 1.8(9) ?
C4 O3 C3 C5 . . . . 179.5(5) ?
C1 C2 C3 O3 . . . . 178.4(5) ?
C1 C2 C3 C5 . . . . 0.9(9) ?
O3 C3 C5 C6 . . . . -176.8(5) ?
C2 C3 C5 C6 . . . . 1.0(9) ?
C7 O4 C6 C5 . . . . 4.5(9) ?
C7 O4 C6 C8 . . . . -175.5(6) ?
C3 C5 C6 O4 . . . . 180.0(5) ?
C3 C5 C6 C8 . . . . -0.1(9) ?
O4 C6 C8 C1 . . . . 177.4(5) ?
C5 C6 C8 C1 . . . . -2.5(9) ?
O4 C6 C8 C9 . . . . -1.7(8) ?
C5 C6 C8 C9 . . . . 178.4(6) ?
O1 C1 C8 C6 . . . . -174.4(5) ?
C2 C1 C8 C6 . . . . 4.4(8) ?
O1 C1 C8 C9 . . . . 4.6(9) ?
C2 C1 C8 C9 . . . . -176.6(5) ?
C10 N1 C9 C8 . . . . 175.5(6) ?
Co1 N1 C9 C8 . . . . -2.7(8) ?
C6 C8 C9 N1 . . . . -173.9(6) ?
C1 C8 C9 N1 . . . . 7.1(9) ?
C9 N1 C10 C11 . . . . 166.1(6) ?
Co1 N1 C10 C11 . . . . -15.5(7) ?
C12 N2 C11 C10 . . . . 149.8(6) ?
Co1 N2 C11 C10 . . . . -34.2(6) ?
N1 C10 C11 N2 . . . . 30.8(7) ?
C11 N2 C12 C13 . . . . 174.9(6) ?
Co1 N2 C12 C13 . . . . -0.6(9) ?
N2 C12 C13 C14 . . . . 170.6(6) ?
N2 C12 C13 C20 . . . . -12.1(10) ?
C15 O5 C14 C16 . . . . -0.3(9) ?
C15 O5 C14 C13 . . . . 179.3(6) ?
C20 C13 C14 O5 . . . . -177.6(5) ?
C12 C13 C14 O5 . . . . -0.2(9) ?
C20 C13 C14 C16 . . . . 2.0(10) ?
C12 C13 C14 C16 . . . . 179.4(6) ?
O5 C14 C16 C17 . . . . 179.8(6) ?
C13 C14 C16 C17 . . . . 0.2(10) ?
C18 O6 C17 C16 . . . . 173.6(6) ?
C18 O6 C17 C19 . . . . -6.2(10) ?
C14 C16 C17 O6 . . . . 179.2(6) ?
C14 C16 C17 C19 . . . . -0.9(10) ?
O6 C17 C19 C20 . . . . 179.1(6) ?
C16 C17 C19 C20 . . . . -0.8(10) ?
Co1 O2 C20 C19 . . . . -153.3(4) ?
Co2 O2 C20 C19 . . . . 11.0(9) ?
Co1 O2 C20 C13 . . . . 29.1(8) ?
Co2 O2 C20 C13 . . . . -166.6(4) ?
C17 C19 C20 O2 . . . . -174.5(6) ?
C17 C19 C20 C13 . . . . 3.1(9) ?
C14 C13 C20 O2 . . . . 173.8(6) ?
C12 C13 C20 O2 . . . . -3.5(9) ?
C14 C13 C20 C19 . . . . -3.6(9) ?
C12 C13 C20 C19 . . . . 179.0(6) ?
Co2 O12A C11A O11A . . . . -4.4(9) ?
Co2 O12A C11A C12A . . . . 175.4(4) ?
Co1 O11A C11A O12A . . . . 1.6(9) ?
Co1 O11A C11A C12A . . . . -178.2(4) ?
Co1 O21A C21A O22A . . . . 11.6(10) ?
Co1 O21A C21A C22A . . . . -167.3(4) ?
