#------------------------------------------------------------------------------
#$Date: 2017-06-04 12:29:06 +0200 (dom 04 de jun de 2017) $
#$Revision: 197299 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/61/4126173.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_4126173
loop_
_publ_author_name
'Nguyen, Andy I.'
'Suess, Daniel L. M.'
'Darago, Lucy E.'
'Oyala, Paul H.'
'Levine, Daniel S.'
'Ziegler, Micah S.'
'Britt, R. David'
'Tilley, T. Don'
_publ_section_title
;
 Manganese-Cobalt Oxido Cubanes Relevant to Manganese-Doped Water
 Oxidation Catalysts.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5579
_journal_page_last               5587
_journal_paper_doi               10.1021/jacs.7b01792
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C13.5 H17.5 Cl4 Co1.5 Mn0.5 N2.5 O8'
_chemical_formula_weight         600.46
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   17.957(5)
_cell_length_b                   11.196(5)
_cell_length_c                   21.836(5)
_cell_measurement_temperature    200(2)
_cell_volume                     4390(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68053
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_min         1.468
_diffrn_source                   'fine-focused sealed source'
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_description       black
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0996P)²+15.3433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4009
_reflns_number_total             4748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b01792_si_006.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C13.50 H17.50 Cl4 Co1.50 Mn0.50 N2.50 O8'
_cod_database_code               4126173
_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   0.829
_shelx_estimated_absorpt_t_max   0.909
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
C1 C 0.4561(3) 0.1473(4) 0.4875(2) 0.0361(10) Uani 1 1 d . . .
H1 H 0.4472 0.0756 0.5077 0.043 Uiso 1 1 calc R U .
C2 C 0.4803(3) 0.1442(5) 0.4277(2) 0.0444(12) Uani 1 1 d . . .
H2 H 0.4886 0.0717 0.4081 0.053 Uiso 1 1 calc R U .
C3 C 0.4922(4) 0.2500 0.3975(3) 0.0454(17) Uani 1 2 d S T P
H3 H 0.5082 0.2500 0.3570 0.054 Uiso 1 2 calc R U P
C4 C 0.4451(3) 0.0921(6) 0.8352(2) 0.0479(13) Uani 1 1 d . . .
H4 H 0.4964 0.0965 0.8299 0.057 Uiso 1 1 calc R U .
C5 C 0.4172(3) 0.0750(7) 0.8929(2) 0.0591(17) Uani 1 1 d . . .
H5 H 0.4494 0.0664 0.9260 0.071 Uiso 1 1 calc R U .
C6 C 0.3410(3) 0.0707(6) 0.9016(2) 0.0504(13) Uani 1 1 d . . .
H6 H 0.3212 0.0598 0.9406 0.060 Uiso 1 1 calc R U .
C7 C 0.2953(3) 0.0829(5) 0.8519(2) 0.0453(12) Uani 1 1 d . . .
H7 H 0.2438 0.0815 0.8564 0.054 Uiso 1 1 calc R U .
C8 C 0.3270(3) 0.0973(5) 0.7950(2) 0.0381(10) Uani 1 1 d . . .
H8 H 0.2958 0.1037 0.7611 0.046 Uiso 1 1 calc R U .
C9 C 0.5866(2) 0.0220(4) 0.7115(2) 0.0315(9) Uani 1 1 d . . .
C10 C 0.6389(3) -0.0802(5) 0.7246(3) 0.0516(14) Uani 1 1 d . . .
H10A H 0.6422 -0.1308 0.6892 0.077 Uiso 1 1 calc R U .
H10B H 0.6205 -0.1255 0.7587 0.077 Uiso 1 1 calc R U .
H10C H 0.6874 -0.0493 0.7342 0.077 Uiso 1 1 calc R U .
C11 C 0.3417(2) 0.0271(4) 0.6199(2) 0.0300(9) Uani 1 1 d . . .
C12 C 0.2964(3) -0.0755(4) 0.5961(3) 0.0471(12) Uani 1 1 d . . .
H12A H 0.2602 -0.0464 0.5675 0.071 Uiso 1 1 calc R U .
H12B H 0.2715 -0.1140 0.6296 0.071 Uiso 1 1 calc R U .
H12C H 0.3286 -0.1317 0.5761 0.071 Uiso 1 1 calc R U .
C13 C 0.2236(8) 0.2500 0.4921(6) 0.108(5) Uani 1 2 d S T P
H13A H 0.2373 0.3200 0.5158 0.129 Uiso 0.5 1 calc R U P
H13B H 0.2373 0.1800 0.5158 0.129 Uiso 0.5 1 calc R U P
C14 C 0.4022(5) 0.7500 0.7525(4) 0.060(2) Uani 1 2 d S T P
H14A H 0.4158 0.6802 0.7286 0.072 Uiso 0.5 1 calc R U P
H14B H 0.4158 0.8198 0.7286 0.072 Uiso 0.5 1 calc R U P
C15 C 0.8738(8) 0.2500 0.4464(13) 0.186(12) Uani 1 2 d S T P
H15A H 0.8312 0.2500 0.4192 0.223 Uiso 1 2 calc R U P
H15B H 0.8544 0.2500 0.4879 0.223 Uiso 1 2 calc R U P
C16 C 0.1906(4) 0.2500 0.6811(4) 0.0506(18) Uani 1 2 d S T P
H16A H 0.1789 0.2500 0.7245 0.061 Uiso 1 2 calc R U P
H16B H 0.2444 0.2500 0.6770 0.061 Uiso 1 2 calc R U P
N1 N 0.4448(3) 0.2500 0.5175(2) 0.0270(10) Uani 1 2 d S T P
N2 N 0.40062(19) 0.1026(3) 0.78614(16) 0.0260(7) Uani 1 1 d . . .
N3 N 0.6517(6) 0.2030(7) 0.5564(4) 0.112(3) Uani 1 1 d . . .
O1 O 0.48602(14) 0.1420(2) 0.62731(12) 0.0227(6) Uani 1 1 d . . .
O2 O 0.5057(2) 0.2500 0.73021(17) 0.0214(7) Uani 1 2 d S T P
O3 O 0.3804(2) 0.2500 0.68447(17) 0.0211(7) Uani 1 2 d S T P
O4 O 0.34366(16) 0.1211(2) 0.58744(13) 0.0268(6) Uani 1 1 d . . .
O5 O 0.37610(16) 0.0089(2) 0.67003(13) 0.0294(6) Uani 1 1 d . . .
O6 O 0.61575(16) 0.1158(3) 0.68971(14) 0.0317(7) Uani 1 1 d . . .
O7 O 0.51834(16) 0.0036(3) 0.72198(13) 0.0297(6) Uani 1 1 d . . .
O8 O 0.6186(5) 0.2500 0.5861(4) 0.107(4) Uani 1 2 d S T P
O9 O 0.6351(5) 0.0939(7) 0.5535(4) 0.138(3) Uani 1 1 d . . .
O10 O 0.7131(3) 0.2500 0.5264(3) 0.0644(17) Uani 1 2 d S T P
Mn1 Mn 0.55560(4) 0.2500 0.65627(4) 0.0233(2) Uani 1 2 d S T P
Co1 Co 0.41186(4) 0.2500 0.60304(3) 0.0214(2) Uani 1 2 d S T P
Co2 Co 0.44312(3) 0.12359(5) 0.70539(2) 0.02177(18) Uani 1 1 d . . .
Cl1 Cl 0.2713(3) 0.2500 0.4272(2) 0.173(3) Uani 1 2 d S T P
Cl2 Cl 0.1276(2) 0.2500 0.4812(2) 0.1420(18) Uani 1 2 d S T P
Cl3 Cl 0.4543(3) 0.7500 0.81846(18) 0.1172(13) Uani 1 2 d S T P
Cl4 Cl 0.30519(15) 0.7500 0.76207(18) 0.0934(10) Uani 1 2 d S T P
Cl5 Cl 0.91797(14) 0.1191(2) 0.43635(11) 0.0925(6) Uani 1 1 d . . .
Cl6 Cl 0.15470(10) 0.12029(15) 0.64762(9) 0.0689(5) 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'
Mn Mn 0.3368 0.7283 '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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 122.3(5) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 118.9(5) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C2 119.4(6) . 8_565
C2 C3 H3 120.3 . .
C2 C3 H3 120.3 8_565 .
N2 C4 C5 122.0(4) . .
N2 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
C4 C5 C6 119.5(5) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C7 C6 C5 118.7(5) . .
C7 C6 H6 120.6 . .
C5 C6 H6 120.6 . .
C6 C7 C8 118.7(4) . .
C6 C7 H7 120.7 . .
C8 C7 H7 120.7 . .
N2 C8 C7 123.0(4) . .
N2 C8 H8 118.5 . .
C7 C8 H8 118.5 . .
O7 C9 O6 127.1(4) . .
O7 C9 C10 116.5(4) . .
O6 C9 C10 116.3(4) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O4 C11 O5 126.8(4) . .
O4 C11 C12 117.2(4) . .
O5 C11 C12 115.9(4) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Cl1 C13 Cl2 113.3(7) . .
Cl1 C13 H13A 108.9 . .
Cl2 C13 H13A 108.9 . .
Cl1 C13 H13B 108.9 . .
Cl2 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
Cl3 C14 Cl4 116.1(5) . .
Cl3 C14 H14A 108.3 . .
Cl4 C14 H14A 108.3 . .
Cl3 C14 H14B 108.3 . .
Cl4 C14 H14B 108.3 . .
H14A C14 H14B 107.4 . .
Cl5 C15 Cl5 121.4(9) 8_565 .
Cl5 C15 H15A 107.0 8_565 .
Cl5 C15 H15A 107.0 . .
Cl5 C15 H15B 107.0 8_565 .
Cl5 C15 H15B 107.0 . .
H15A C15 H15B 106.7 . .
Cl6 C16 Cl6 112.3(5) 8_565 .
Cl6 C16 H16A 109.2 8_565 .
Cl6 C16 H16A 109.2 . .
Cl6 C16 H16B 109.2 8_565 .
Cl6 C16 H16B 109.2 . .
H16A C16 H16B 107.9 . .
C1 N1 C1 118.3(5) . 8_565
C1 N1 Co1 120.8(3) . .
C1 N1 Co1 120.8(3) 8_565 .
C8 N2 C4 118.0(4) . .
C8 N2 Co2 121.8(3) . .
C4 N2 Co2 120.3(3) . .
O8 N3 N3 59.1(4) . 8_565
O8 N3 O9 113.1(9) . .
N3 N3 O9 166.0(7) 8_565 .
O8 N3 O10 124.5(7) . .
N3 N3 O10 67.7(4) 8_565 .
O9 N3 O10 122.2(10) . .
Mn1 O1 Co1 98.93(13) . .
Mn1 O1 Co2 92.21(12) . .
Co1 O1 Co2 92.07(12) . .
Mn1 O2 Co2 92.16(14) . .
Mn1 O2 Co2 92.16(14) . 8_565
Co2 O2 Co2 97.19(17) . 8_565
Co2 O3 Co2 98.71(17) . 8_565
Co2 O3 Co1 92.91(13) . .
Co2 O3 Co1 92.91(13) 8_565 .
C11 O4 Co1 122.7(3) . .
C11 O5 Co2 122.8(3) . .
C9 O6 Mn1 122.7(3) . .
C9 O7 Co2 122.0(3) . .
N3 O8 N3 61.7(8) . 8_565
N3 O8 Mn1 148.6(5) . .
N3 O8 Mn1 148.6(5) 8_565 .
N3 O10 N3 44.6(8) 8_565 .
O2 Mn1 O1 88.35(12) . 8_565
O2 Mn1 O1 88.35(12) . .
O1 Mn1 O1 81.60(17) 8_565 .
O2 Mn1 O8 172.6(3) . .
O1 Mn1 O8 97.2(3) 8_565 .
O1 Mn1 O8 97.2(3) . .
O2 Mn1 O6 86.70(12) . 8_565
O1 Mn1 O6 89.93(12) 8_565 8_565
O1 Mn1 O6 170.31(12) . 8_565
O8 Mn1 O6 88.4(2) . 8_565
O2 Mn1 O6 86.70(12) . .
O1 Mn1 O6 170.31(12) 8_565 .
O1 Mn1 O6 89.93(12) . .
O8 Mn1 O6 88.4(2) . .
O6 Mn1 O6 98.10(18) 8_565 .
O2 Mn1 Co2 44.52(8) . 8_565
O1 Mn1 Co2 44.37(8) 8_565 8_565
O1 Mn1 Co2 88.45(9) . 8_565
O8 Mn1 Co2 140.08(18) . 8_565
O6 Mn1 Co2 82.18(9) 8_565 8_565
O6 Mn1 Co2 131.21(10) . 8_565
O2 Mn1 Co2 44.51(8) . .
O1 Mn1 Co2 88.45(9) 8_565 .
O1 Mn1 Co2 44.37(8) . .
O8 Mn1 Co2 140.08(18) . .
O6 Mn1 Co2 131.21(10) 8_565 .
O6 Mn1 Co2 82.18(9) . .
Co2 Mn1 Co2 63.50(4) 8_565 .
O2 Mn1 Co1 85.22(12) . .
O1 Mn1 Co1 40.87(8) 8_565 .
O1 Mn1 Co1 40.87(8) . .
O8 Mn1 Co1 102.2(3) . .
O6 Mn1 Co1 130.23(9) 8_565 .
O6 Mn1 Co1 130.23(9) . .
Co2 Mn1 Co1 58.60(3) 8_565 .
Co2 Mn1 Co1 58.60(3) . .
O3 Co1 O1 86.88(12) . 8_565
O3 Co1 O1 86.88(12) . .
O1 Co1 O1 80.27(17) 8_565 .
O3 Co1 O4 88.63(12) . 8_565
O1 Co1 O4 91.07(12) 8_565 8_565
O1 Co1 O4 170.45(12) . 8_565
O3 Co1 O4 88.63(12) . .
O1 Co1 O4 170.45(12) 8_565 .
O1 Co1 O4 91.07(12) . .
O4 Co1 O4 97.25(17) 8_565 .
O3 Co1 N1 179.94(18) . .
O1 Co1 N1 93.16(14) 8_565 .
O1 Co1 N1 93.17(14) . .
O4 Co1 N1 91.33(13) 8_565 .
O4 Co1 N1 91.33(13) . .
O3 Co1 Co2 43.54(8) . 8_565
O1 Co1 Co2 44.08(8) 8_565 8_565
O1 Co1 Co2 87.50(9) . 8_565
O4 Co1 Co2 83.44(9) 8_565 8_565
O4 Co1 Co2 132.17(9) . 8_565
N1 Co1 Co2 136.49(10) . 8_565
O3 Co1 Co2 43.54(7) . .
O1 Co1 Co2 87.50(9) 8_565 .
O1 Co1 Co2 44.07(8) . .
O4 Co1 Co2 132.17(9) 8_565 .
O4 Co1 Co2 83.45(9) . .
N1 Co1 Co2 136.49(10) . .
Co2 Co1 Co2 63.12(4) 8_565 .
O3 Co1 Mn1 83.37(12) . .
O1 Co1 Mn1 40.20(8) 8_565 .
O1 Co1 Mn1 40.20(8) . .
O4 Co1 Mn1 130.80(9) 8_565 .
O4 Co1 Mn1 130.80(9) . .
N1 Co1 Mn1 96.68(15) . .
Co2 Co1 Mn1 58.09(2) 8_565 .
Co2 Co1 Mn1 58.09(2) . .
O3 Co2 O1 86.67(14) . .
O3 Co2 O2 82.00(12) . .
O1 Co2 O2 86.22(14) . .
O3 Co2 O5 91.75(13) . .
O1 Co2 O5 88.04(12) . .
O2 Co2 O5 171.73(13) . .
O3 Co2 N2 94.44(15) . .
O1 Co2 N2 178.86(13) . .
O2 Co2 N2 93.68(15) . .
O5 Co2 N2 92.18(14) . .
O3 Co2 O7 172.66(13) . .
O1 Co2 O7 87.72(12) . .
O2 Co2 O7 92.93(13) . .
O5 Co2 O7 92.78(13) . .
N2 Co2 O7 91.16(14) . .
O3 Co2 Mn1 87.50(10) . .
O1 Co2 Mn1 43.41(8) . .
O2 Co2 Mn1 43.32(11) . .
O5 Co2 Mn1 131.43(9) . .
N2 Co2 Mn1 136.32(11) . .
O7 Co2 Mn1 85.18(9) . .
O3 Co2 Co1 43.55(11) . .
O1 Co2 Co1 43.86(8) . .
O2 Co2 Co1 88.20(10) . .
O5 Co2 Co1 83.54(9) . .
N2 Co2 Co1 137.27(11) . .
O7 Co2 Co1 131.42(9) . .
Mn1 Co2 Co1 63.31(3) . .
O3 Co2 Co2 40.64(9) . 8_565
O1 Co2 Co2 83.69(8) . 8_565
O2 Co2 Co2 41.40(8) . 8_565
O5 Co2 Co2 131.92(9) . 8_565
N2 Co2 Co2 96.98(11) . 8_565
O7 Co2 Co2 133.85(9) . 8_565
Mn1 Co2 Co2 58.25(2) . 8_565
Co1 Co2 Co2 58.440(19) . 8_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.340(5) .
C1 C2 1.376(7) .
C1 H1 0.9300 .
C2 C3 1.372(6) .
C2 H2 0.9300 .
C3 C2 1.372(6) 8_565
C3 H3 0.9300 .
C4 N2 1.341(6) .
C4 C5 1.369(7) .
C4 H4 0.9300 .
C5 C6 1.383(8) .
C5 H5 0.9300 .
C6 C7 1.369(8) .
C6 H6 0.9300 .
C7 C8 1.375(7) .
C7 H7 0.9300 .
C8 N2 1.338(6) .
C8 H8 0.9300 .
C9 O7 1.264(5) .
C9 O6 1.266(5) .
C9 C10 1.507(6) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 O4 1.269(5) .
C11 O5 1.273(5) .
C11 C12 1.500(6) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 Cl1 1.657(15) .
C13 Cl2 1.740(14) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 Cl3 1.719(11) .
C14 Cl4 1.755(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 Cl5 1.680(7) 8_565
C15 Cl5 1.680(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 Cl6 1.749(5) 8_565
C16 Cl6 1.749(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
N1 C1 1.340(5) 8_565
N1 Co1 1.959(5) .
N2 Co2 1.936(3) .
N3 O8 1.025(11) .
N3 N3 1.052(15) 8_565
N3 O9 1.260(9) .
N3 O10 1.386(10) .
O1 Mn1 1.850(3) .
O1 Co1 1.875(3) .
O1 Co2 1.882(3) .
O2 Mn1 1.846(4) .
O2 Co2 1.887(2) .
O2 Co2 1.887(2) 8_565
O3 Co2 1.865(2) .
O3 Co2 1.865(2) 8_565
O3 Co1 1.865(4) .
O4 Co1 1.923(3) .
O5 Co2 1.922(3) .
O6 Mn1 1.989(3) .
O7 Co2 1.939(3) .
O8 N3 1.025(11) 8_565
O8 Mn1 1.905(6) .
O10 N3 1.386(10) 8_565
Mn1 O1 1.850(3) 8_565
Mn1 O6 1.989(3) 8_565
Mn1 Co2 2.6894(10) 8_565
Mn1 Co2 2.6894(10) .
Mn1 Co1 2.8308(13) .
Co1 O1 1.875(3) 8_565
Co1 O4 1.923(3) 8_565
Co1 Co2 2.7041(10) 8_565
Co1 Co2 2.7042(10) .
Co2 Co2 2.8306(16) 8_565
