#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:57:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179221 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/45/4314553.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_4314553
loop_
_publ_author_name
'Biplab Biswas'
'Sunita Salunke-Gawali'
'Thomas Weyhermüller'
'Vinzenz Bachler'
'Eckhard Bill'
'Phalguni Chaudhuri'
_publ_section_title
;
 Metal-Complexes As Ligands to Generate Asymmetric Homo- and
 Heterodinuclear MAIIIMBII Species: a Magneto-Structural and Spectroscopic
 Comparison of Imidazole-N versus Pyridine-N
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              626
_journal_page_last               641
_journal_paper_doi               10.1021/ic9018426
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C24 H39 Fe Mn N12 O3, 2 (Cl O4), H2 O'
_chemical_formula_sum            'C24 H41 Cl2 Fe Mn N12 O12'
_chemical_formula_weight         871.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.000(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7071(17)
_cell_length_b                   17.1435(17)
_cell_length_c                   14.5679(16)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.50
_cell_measurement_theta_min      2.68
_cell_volume                     3637.1(7)
_computing_cell_refinement       'Bruker SAINT 7.34a'
_computing_data_collection       'Bruker SAINT 7.34a'
_computing_data_reduction        'Bruker SAINT 7.34a'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method
'frames at 0.5 deg. stepwise rotation in omega and phi, 15 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, INCOATEC Multi-Layer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            98041
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1, Bruker AXS (2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         10612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0393P)²+4.4373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                8962
_reflns_number_total             10612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9018426_si_001_05.cif
_cod_data_source_block           05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314553
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe1 Fe 0.282806(18) 0.630223(15) 0.35067(2) 0.01984(6) Uani 1 1 d . . .
Mn1 Mn 0.297979(19) 0.517442(16) 0.57744(2) 0.01977(7) Uani 1 1 d . . .
N1 N 0.26916(12) 0.75879(10) 0.32740(12) 0.0231(3) Uani 1 1 d . . .
C2 C 0.19222(15) 0.77750(13) 0.23273(15) 0.0297(4) Uani 1 1 d . . .
H2A H 0.2175 0.7921 0.1822 0.036 Uiso 1 1 calc R . .
H2B H 0.1576 0.8228 0.2429 0.036 Uiso 1 1 calc R . .
C3 C 0.12760(15) 0.70891(15) 0.19540(16) 0.0328(5) Uani 1 1 d . . .
H3A H 0.0908 0.7025 0.2371 0.039 Uiso 1 1 calc R . .
H3B H 0.0849 0.7193 0.1267 0.039 Uiso 1 1 calc R . .
N4 N 0.17933(13) 0.63566(11) 0.19769(13) 0.0286(4) Uani 1 1 d . . .
C5 C 0.22566(16) 0.63728(14) 0.12493(16) 0.0326(5) Uani 1 1 d . . .
H5A H 0.2245 0.6911 0.0999 0.039 Uiso 1 1 calc R . .
H5B H 0.1918 0.6033 0.0680 0.039 Uiso 1 1 calc R . .
C6 C 0.32439(16) 0.60962(13) 0.17218(16) 0.0309(4) Uani 1 1 d . . .
H6A H 0.3253 0.5526 0.1834 0.037 Uiso 1 1 calc R . .
H6B H 0.3566 0.6200 0.1266 0.037 Uiso 1 1 calc R . .
N7 N 0.37328(12) 0.64988(9) 0.26799(13) 0.0239(3) Uani 1 1 d . . .
C8 C 0.38535(15) 0.73495(11) 0.25373(16) 0.0267(4) Uani 1 1 d . . .
H8A H 0.3463 0.7501 0.1853 0.032 Uiso 1 1 calc R . .
H8B H 0.4501 0.7453 0.2632 0.032 Uiso 1 1 calc R . .
C9 C 0.35962(14) 0.78341(11) 0.32649(15) 0.0261(4) Uani 1 1 d . . .
H9A H 0.4073 0.7774 0.3937 0.031 Uiso 1 1 calc R . .
H9B H 0.3569 0.8392 0.3079 0.031 Uiso 1 1 calc R . .
C10 C 0.25419(17) 0.79754(13) 0.41133(16) 0.0317(4) Uani 1 1 d . . .
H10A H 0.3017 0.7808 0.4739 0.048 Uiso 1 1 calc R . .
H10B H 0.1936 0.7832 0.4108 0.048 Uiso 1 1 calc R . .
H10C H 0.2573 0.8542 0.4047 0.048 Uiso 1 1 calc R . .
C11 C 0.11589(18) 0.56767(17) 0.17795(18) 0.0421(6) Uani 1 1 d . . .
H11A H 0.0906 0.5642 0.2300 0.063 Uiso 1 1 calc R . .
H11B H 0.1496 0.5197 0.1773 0.063 Uiso 1 1 calc R . .
H11C H 0.0657 0.5744 0.1136 0.063 Uiso 1 1 calc R . .
C12 C 0.46445(15) 0.61365(13) 0.32055(18) 0.0314(4) Uani 1 1 d . . .
H12A H 0.4563 0.5592 0.3362 0.047 Uiso 1 1 calc R . .
H12B H 0.4969 0.6423 0.3820 0.047 Uiso 1 1 calc R . .
H12C H 0.5004 0.6155 0.2782 0.047 Uiso 1 1 calc R . .
O21 O 0.29760(11) 0.51770(8) 0.34202(12) 0.0294(3) Uani 1 1 d . . .
N22 N 0.28721(12) 0.47620(9) 0.41709(13) 0.0239(3) Uani 1 1 d . . .
C23 C 0.26575(13) 0.40379(11) 0.39820(16) 0.0241(4) Uani 1 1 d . . .
H23 H 0.2569 0.3806 0.3361 0.029 Uiso 1 1 calc R . .
C24 C 0.25627(12) 0.36055(10) 0.47974(16) 0.0230(4) Uani 1 1 d . . .
N25 N 0.28161(11) 0.39090(10) 0.57032(13) 0.0245(3) Uani 1 1 d . . .
C26 C 0.25804(15) 0.33641(13) 0.62627(18) 0.0319(4) Uani 1 1 d . . .
H26 H 0.2680 0.3416 0.6944 0.038 Uiso 1 1 calc R . .
C27 C 0.21827(14) 0.27400(13) 0.56854(18) 0.0324(5) Uani 1 1 d . . .
H27 H 0.1956 0.2284 0.5886 0.039 Uiso 1 1 calc R . .
N28 N 0.21720(11) 0.28951(9) 0.47567(14) 0.0263(3) Uani 1 1 d . . .
C29 C 0.17603(15) 0.23903(12) 0.38944(19) 0.0338(5) Uani 1 1 d . . .
H29A H 0.1093 0.2376 0.3711 0.051 Uiso 1 1 calc R . .
H29B H 0.2010 0.1862 0.4055 0.051 Uiso 1 1 calc R . .
H29C H 0.1902 0.2595 0.3339 0.051 Uiso 1 1 calc R . .
O31 O 0.38344(10) 0.65195(8) 0.47363(11) 0.0263(3) Uani 1 1 d . . .
N32 N 0.39418(11) 0.60951(9) 0.55555(12) 0.0210(3) Uani 1 1 d . . .
C33 C 0.46953(13) 0.62176(10) 0.62978(14) 0.0214(3) Uani 1 1 d . . .
H33 H 0.5162 0.6555 0.6265 0.026 Uiso 1 1 calc R . .
C34 C 0.47727(13) 0.57983(10) 0.71871(14) 0.0205(3) Uani 1 1 d . . .
N35 N 0.41040(11) 0.53303(9) 0.72222(13) 0.0224(3) Uani 1 1 d . . .
C36 C 0.43992(14) 0.50591(11) 0.81803(15) 0.0258(4) Uani 1 1 d . . .
H36 H 0.4067 0.4713 0.8431 0.031 Uiso 1 1 calc R . .
C37 C 0.52412(15) 0.53634(12) 0.87128(15) 0.0268(4) Uani 1 1 d . . .
H37 H 0.5598 0.5271 0.9392 0.032 Uiso 1 1 calc R . .
N38 N 0.54741(11) 0.58319(9) 0.80745(12) 0.0229(3) Uani 1 1 d . . .
C39 C 0.63385(14) 0.62593(13) 0.83137(16) 0.0294(4) Uani 1 1 d . . .
H39A H 0.6734 0.5983 0.8037 0.044 Uiso 1 1 calc R . .
H39B H 0.6650 0.6296 0.9034 0.044 Uiso 1 1 calc R . .
H39C H 0.6210 0.6785 0.8030 0.044 Uiso 1 1 calc R . .
O41 O 0.17768(10) 0.63201(9) 0.39201(11) 0.0291(3) Uani 1 1 d . . .
N42 N 0.18172(11) 0.59647(10) 0.47593(12) 0.0222(3) Uani 1 1 d . . .
C43 C 0.10965(13) 0.60387(11) 0.49787(14) 0.0229(3) Uani 1 1 d . . .
H43 H 0.0572 0.6329 0.4584 0.027 Uiso 1 1 calc R . .
C44 C 0.11576(12) 0.56410(11) 0.58783(14) 0.0211(3) Uani 1 1 d . . .
N45 N 0.19042(11) 0.52525(10) 0.64416(13) 0.0248(3) Uani 1 1 d . . .
C46 C 0.17158(15) 0.49690(13) 0.72282(18) 0.0318(5) Uani 1 1 d . . .
H46 H 0.2124 0.4668 0.7758 0.038 Uiso 1 1 calc R . .
C47 C 0.08487(15) 0.51890(13) 0.71291(17) 0.0316(4) Uani 1 1 d . . .
H47 H 0.0548 0.5071 0.7570 0.038 Uiso 1 1 calc R . .
N48 N 0.04973(11) 0.56134(10) 0.62690(13) 0.0245(3) Uani 1 1 d . . .
C49 C -0.04078(13) 0.59831(14) 0.58656(17) 0.0314(4) Uani 1 1 d . . .
H49A H -0.0336 0.6540 0.5762 0.047 Uiso 1 1 calc R . .
H49B H -0.0718 0.5918 0.6332 0.047 Uiso 1 1 calc R . .
H49C H -0.0775 0.5739 0.5233 0.047 Uiso 1 1 calc R . .
Cl50 Cl 0.41086(3) 0.19444(3) 0.42338(4) 0.02534(10) Uani 1 1 d . . .
O51 O 0.35056(11) 0.12762(9) 0.40828(13) 0.0330(3) Uani 1 1 d . . .
O52 O 0.42434(12) 0.22896(11) 0.51761(13) 0.0379(4) Uani 1 1 d . . .
O53 O 0.36677(13) 0.25167(11) 0.34702(14) 0.0454(4) Uani 1 1 d . . .
O54 O 0.49729(12) 0.17112(11) 0.42044(15) 0.0432(4) Uani 1 1 d . . .
Cl60 Cl 0.02077(4) 0.34236(4) 0.12577(4) 0.03635(12) Uani 1 1 d . . .
O61 O -0.00709(16) 0.31825(19) 0.20414(17) 0.0715(7) Uani 1 1 d . . .
O62 O -0.02916(18) 0.41395(16) 0.0861(2) 0.0721(7) Uani 1 1 d . . .
O63 O -0.00172(18) 0.28442(16) 0.05116(17) 0.0702(7) Uani 1 1 d . . .
O64 O 0.11772(13) 0.35695(13) 0.16645(17) 0.0528(5) Uani 1 1 d . . .
O70 O -0.1498(3) 0.5514(2) 0.0111(4) 0.1006(14) Uani 0.807(5) 1 d P A 1
O75 O -0.2685(13) 0.5086(10) 0.0245(15) 0.1006(14) Uani 0.193(5) 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Fe Fe 0.3463 0.8444 '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
O31 Fe1 O21 100.06(7) . . ?
O31 Fe1 O41 101.73(7) . . ?
O21 Fe1 O41 99.77(7) . . ?
O31 Fe1 N7 90.35(6) . . ?
O21 Fe1 N7 89.95(6) . . ?
O41 Fe1 N7 162.82(6) . . ?
O31 Fe1 N4 164.41(6) . . ?
O21 Fe1 N4 92.11(7) . . ?
O41 Fe1 N4 85.60(6) . . ?
N7 Fe1 N4 79.87(7) . . ?
O31 Fe1 N1 87.07(6) . . ?
O21 Fe1 N1 167.01(6) . . ?
O41 Fe1 N1 89.26(6) . . ?
N7 Fe1 N1 79.09(6) . . ?
N4 Fe1 N1 79.21(7) . . ?
N25 Mn1 N35 101.78(6) . . ?
N25 Mn1 N45 89.17(6) . . ?
N35 Mn1 N45 92.38(6) . . ?
N25 Mn1 N32 138.69(6) . . ?
N35 Mn1 N32 73.46(6) . . ?
N45 Mn1 N32 131.45(6) . . ?
N25 Mn1 N42 120.12(6) . . ?
N35 Mn1 N42 134.44(6) . . ?
N45 Mn1 N42 72.53(6) . . ?
N32 Mn1 N42 84.90(6) . . ?
N25 Mn1 N22 72.24(6) . . ?
N35 Mn1 N22 135.34(6) . . ?
N45 Mn1 N22 130.73(6) . . ?
N32 Mn1 N22 82.89(6) . . ?
N42 Mn1 N22 78.33(6) . . ?
C10 N1 C9 109.07(17) . . ?
C10 N1 C2 110.01(16) . . ?
C9 N1 C2 112.16(16) . . ?
C10 N1 Fe1 110.67(12) . . ?
C9 N1 Fe1 104.14(11) . . ?
C2 N1 Fe1 110.64(13) . . ?
N1 C2 C3 111.56(17) . . ?
N4 C3 C2 111.09(17) . . ?
C3 N4 C11 109.60(19) . . ?
C3 N4 C5 112.03(17) . . ?
C11 N4 C5 110.24(17) . . ?
C3 N4 Fe1 104.28(12) . . ?
C11 N4 Fe1 110.31(14) . . ?
C5 N4 Fe1 110.24(13) . . ?
N4 C5 C6 111.03(18) . . ?
N7 C6 C5 111.18(17) . . ?
C12 N7 C6 110.45(16) . . ?
C12 N7 C8 109.39(16) . . ?
C6 N7 C8 111.72(16) . . ?
C12 N7 Fe1 110.43(13) . . ?
C6 N7 Fe1 103.29(12) . . ?
C8 N7 Fe1 111.47(12) . . ?
N7 C8 C9 110.89(16) . . ?
N1 C9 C8 110.89(16) . . ?
N22 O21 Fe1 114.23(11) . . ?
C23 N22 O21 115.55(17) . . ?
C23 N22 Mn1 114.31(13) . . ?
O21 N22 Mn1 130.12(12) . . ?
N22 C23 C24 114.53(18) . . ?
N25 C24 N28 110.89(18) . . ?
N25 C24 C23 121.71(17) . . ?
N28 C24 C23 127.27(19) . . ?
C24 N25 C26 105.90(18) . . ?
C24 N25 Mn1 114.91(13) . . ?
C26 N25 Mn1 134.31(15) . . ?
C27 C26 N25 109.3(2) . . ?
C26 C27 N28 106.89(18) . . ?
C24 N28 C27 107.02(18) . . ?
C24 N28 C29 128.11(19) . . ?
C27 N28 C29 124.78(18) . . ?
N32 O31 Fe1 120.19(11) . . ?
C33 N32 O31 115.15(15) . . ?
C33 N32 Mn1 116.29(12) . . ?
O31 N32 Mn1 128.54(12) . . ?
N32 C33 C34 114.45(16) . . ?
N35 C34 N38 111.09(16) . . ?
N35 C34 C33 121.90(17) . . ?
N38 C34 C33 126.97(17) . . ?
C34 N35 C36 105.68(17) . . ?
C34 N35 Mn1 113.31(13) . . ?
C36 N35 Mn1 140.80(13) . . ?
C37 C36 N35 109.55(17) . . ?
C36 C37 N38 106.59(18) . . ?
C34 N38 C37 107.09(17) . . ?
C34 N38 C39 126.89(16) . . ?
C37 N38 C39 125.98(17) . . ?
N42 O41 Fe1 120.92(12) . . ?
C43 N42 O41 115.62(16) . . ?
C43 N42 Mn1 117.06(13) . . ?
O41 N42 Mn1 127.17(11) . . ?
N42 C43 C44 114.22(17) . . ?
N45 C44 N48 111.04(17) . . ?
N45 C44 C43 122.54(16) . . ?
N48 C44 C43 126.41(17) . . ?
C44 N45 C46 106.01(16) . . ?
C44 N45 Mn1 113.25(13) . . ?
C46 N45 Mn1 140.44(14) . . ?
C47 C46 N45 109.34(19) . . ?
C46 C47 N48 106.64(18) . . ?
C44 N48 C47 106.97(16) . . ?
C44 N48 C49 126.59(18) . . ?
C47 N48 C49 126.42(17) . . ?
O54 Cl50 O52 109.99(11) . . ?
O54 Cl50 O51 110.36(10) . . ?
O52 Cl50 O51 108.95(10) . . ?
O54 Cl50 O53 110.60(12) . . ?
O52 Cl50 O53 108.16(12) . . ?
O51 Cl50 O53 108.73(10) . . ?
O63 Cl60 O61 110.35(18) . . ?
O63 Cl60 O64 111.13(14) . . ?
O61 Cl60 O64 108.42(14) . . ?
O63 Cl60 O62 110.16(17) . . ?
O61 Cl60 O62 106.30(16) . . ?
O64 Cl60 O62 110.36(15) . . ?
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
Fe1 O31 1.9300(15) . ?
Fe1 O21 1.9526(15) . ?
Fe1 O41 1.9584(15) . ?
Fe1 N7 2.2060(16) . ?
Fe1 N4 2.2143(18) . ?
Fe1 N1 2.2281(17) . ?
Mn1 N25 2.1824(17) . ?
Mn1 N35 2.2018(18) . ?
Mn1 N45 2.2467(16) . ?
Mn1 N32 2.2885(16) . ?
Mn1 N42 2.3095(17) . ?
Mn1 N22 2.3852(17) . ?
N1 C10 1.486(2) . ?
N1 C9 1.487(3) . ?
N1 C2 1.489(3) . ?
C2 C3 1.515(3) . ?
C3 N4 1.489(3) . ?
N4 C11 1.490(3) . ?
N4 C5 1.494(3) . ?
C5 C6 1.518(3) . ?
C6 N7 1.487(3) . ?
N7 C12 1.484(3) . ?
N7 C8 1.495(2) . ?
C8 C9 1.516(3) . ?
O21 N22 1.365(2) . ?
N22 C23 1.289(2) . ?
C23 C24 1.454(3) . ?
C24 N25 1.333(3) . ?
C24 N28 1.355(2) . ?
N25 C26 1.379(3) . ?
C26 C27 1.360(3) . ?
C27 N28 1.373(3) . ?
N28 C29 1.462(3) . ?
O31 N32 1.353(2) . ?
N32 C33 1.287(2) . ?
C33 C34 1.446(3) . ?
C34 N35 1.338(2) . ?
C34 N38 1.349(2) . ?
N35 C36 1.376(3) . ?
C36 C37 1.362(3) . ?
C37 N38 1.378(2) . ?
N38 C39 1.465(3) . ?
O41 N42 1.346(2) . ?
N42 C43 1.293(2) . ?
C43 C44 1.448(3) . ?
C44 N45 1.331(2) . ?
C44 N48 1.358(2) . ?
N45 C46 1.375(3) . ?
C46 C47 1.368(3) . ?
C47 N48 1.373(3) . ?
N48 C49 1.464(3) . ?
Cl50 O54 1.4313(17) . ?
Cl50 O52 1.4358(17) . ?
Cl50 O51 1.4497(15) . ?
Cl50 O53 1.4499(18) . ?
Cl60 O63 1.416(2) . ?
Cl60 O61 1.428(2) . ?
Cl60 O64 1.4341(19) . ?
Cl60 O62 1.455(3) . ?
