#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:30:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179183 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313012.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_4313012
loop_
_publ_author_name
'Lionel Dubois'
'Dao-Feng Xiang'
'Xian-Shi Tan'
'Jacques Pécaut'
'Peter Jones'
'Stéphane Baudron'
'Laurent Le Pape'
'Jean-Marc Latour'
'Carole Baffert'
'Sylvie Chardon-Noblat'
'Marie-Noëlle Collomb'
'Alain Deronzier'
_publ_section_title
;
 Binuclear Manganese Compounds of Potential Biological Significance. 1.
 Syntheses and Structural, Magnetic, and Electrochemical Properties of
 Dimanganese(II) and -(II,III) Complexes of a Bridging Unsymmetrical
 Phenolate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              750
_journal_page_last               760
_journal_paper_doi               10.1021/ic020354m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C48 H44 Cl Mn2 N5 O11'
_chemical_formula_weight         1012.21
_chemical_name_systematic
;
  ?
;
_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                 95.910(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.144(6)
_cell_length_b                   18.737(10)
_cell_length_c                   23.949(13)
_cell_measurement_temperature    298(2)
_cell_volume                     4974(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.3279
_diffrn_reflns_av_sigmaI/netI    0.6553
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32482
_diffrn_reflns_theta_full        29.55
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.871
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         12314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.4166
_refine_ls_R_factor_gt           0.1097
_refine_ls_shift/su_max          4.451
_refine_ls_shift/su_mean         0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.3235
_reflns_number_gt                2319
_reflns_number_total             12314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020354m_2.cif
_cod_data_source_block           2(H2O)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4313012
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_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
Mn1 Mn 0.44902(17) 0.91711(8) 0.29082(6) 0.0502(5) Uani 1 1 d . . .
Mn2 Mn 0.66096(17) 0.85621(8) 0.20716(7) 0.0514(5) Uani 1 1 d . . .
O1 O 0.5197(7) 0.8274(3) 0.2554(2) 0.051(2) Uani 1 1 d . . .
O2 O 0.8001(8) 0.8871(4) 0.1493(3) 0.094(3) Uani 1 1 d . . .
O51 O 0.6238(8) 0.9491(4) 0.3264(3) 0.071(2) Uani 1 1 d . . .
O52 O 0.7595(7) 0.9121(4) 0.2725(3) 0.069(2) Uani 1 1 d . . .
O61 O 0.4218(8) 0.9836(4) 0.2228(3) 0.070(3) Uani 1 1 d . . .
O62 O 0.5589(9) 0.9431(4) 0.1717(3) 0.071(2) Uani 1 1 d . . .
N1 N 0.4230(9) 0.8454(5) 0.3662(3) 0.048(2) Uani 1 1 d . . .
N2 N 0.5772(9) 0.7676(4) 0.1441(3) 0.050(3) Uani 1 1 d . . .
N11 N 0.3873(9) 0.9881(6) 0.3559(4) 0.056(3) Uani 1 1 d . . .
N21 N 0.2657(9) 0.8612(5) 0.2704(4) 0.057(3) Uani 1 1 d . . .
N31 N 0.7587(8) 0.7553(5) 0.2340(4) 0.050(2) Uani 1 1 d . . .
C1 C 0.4898(10) 0.7607(6) 0.2655(5) 0.046(3) Uani 1 1 d . . .
C2 C 0.4859(11) 0.7359(6) 0.3188(5) 0.051(3) Uani 1 1 d . . .
C3 C 0.4635(12) 0.6636(7) 0.3258(5) 0.071(4) Uani 1 1 d . . .
H3 H 0.4614 0.6463 0.3621 0.085 Uiso 1 1 calc R . .
C4 C 0.4444(12) 0.6163(7) 0.2819(6) 0.067(4) Uani 1 1 d . . .
C5 C 0.4463(11) 0.6411(7) 0.2296(5) 0.065(3) Uani 1 1 d . . .
H5 H 0.4344 0.6100 0.1993 0.078 Uiso 1 1 calc R . .
C6 C 0.4660(10) 0.7132(6) 0.2208(4) 0.046(3) Uani 1 1 d . . .
C7 C 0.5046(12) 0.7849(6) 0.3670(4) 0.068(4) Uani 1 1 d . . .
H7A H 0.4974 0.7578 0.4010 0.081 Uiso 1 1 calc R . .
H7B H 0.5865 0.8030 0.3691 0.081 Uiso 1 1 calc R . .
C8 C 0.4596(11) 0.7412(6) 0.1621(5) 0.060(3) Uani 1 1 d . . .
H8A H 0.4018 0.7800 0.1584 0.072 Uiso 1 1 calc R . .
H8B H 0.4292 0.7036 0.1366 0.072 Uiso 1 1 calc R . .
C9 C 0.4298(15) 0.5350(6) 0.2911(6) 0.115(6) Uani 1 1 d . . .
H9A H 0.4168 0.5115 0.2553 0.172 Uiso 1 1 calc R . .
H9B H 0.3619 0.5267 0.3119 0.172 Uiso 1 1 calc R . .
H9C H 0.5015 0.5165 0.3117 0.172 Uiso 1 1 calc R . .
C11 C 0.4507(12) 0.8895(6) 0.4143(5) 0.067(4) Uani 1 1 d . . .
H11A H 0.5377 0.8929 0.4221 0.080 Uiso 1 1 calc R . .
H11B H 0.4199 0.8669 0.4464 0.080 Uiso 1 1 calc R . .
C12 C 0.3992(11) 0.9635(7) 0.4078(6) 0.061(4) Uani 1 1 d . . .
C13 C 0.3702(12) 1.0002(9) 0.4530(6) 0.079(4) Uani 1 1 d . . .
H13 H 0.3746 0.9788 0.4881 0.095 Uiso 1 1 calc R . .
C14 C 0.3341(12) 1.0696(10) 0.4457(7) 0.090(5) Uani 1 1 d . . .
H14 H 0.3161 1.0969 0.4762 0.107 Uiso 1 1 calc R . .
C15 C 0.3248(12) 1.0985(7) 0.3920(7) 0.089(5) Uani 1 1 d . . .
H15 H 0.3006 1.1455 0.3854 0.106 Uiso 1 1 calc R . .
C16 C 0.3530(12) 1.0548(8) 0.3488(5) 0.073(4) Uani 1 1 d . . .
H16 H 0.3473 1.0736 0.3127 0.088 Uiso 1 1 calc R . .
C21 C 0.2980(12) 0.8189(6) 0.3640(5) 0.065(4) Uani 1 1 d . . .
H21A H 0.2977 0.7730 0.3827 0.077 Uiso 1 1 calc R . .
H21B H 0.2506 0.8519 0.3840 0.077 Uiso 1 1 calc R . .
C22 C 0.2420(12) 0.8113(8) 0.3060(6) 0.064(4) Uani 1 1 d . . .
C23 C 0.1606(16) 0.7576(9) 0.2927(7) 0.096(5) Uani 1 1 d . . .
H23 H 0.1398 0.7258 0.3199 0.115 Uiso 1 1 calc R . .
C24 C 0.1131(16) 0.7523(9) 0.2407(10) 0.117(6) Uani 1 1 d . . .
H24 H 0.0638 0.7136 0.2301 0.140 Uiso 1 1 calc R . .
C25 C 0.1347(15) 0.8037(11) 0.2008(7) 0.103(5) Uani 1 1 d . . .
H25 H 0.0971 0.8018 0.1643 0.124 Uiso 1 1 calc R . .
C26 C 0.2150(14) 0.8577(8) 0.2183(6) 0.077(4) Uani 1 1 d . . .
H26 H 0.2334 0.8923 0.1926 0.093 Uiso 1 1 calc R . .
C31 C 0.6657(13) 0.7086(6) 0.1456(5) 0.072(4) Uani 1 1 d . . .
H31A H 0.7239 0.7188 0.1192 0.086 Uiso 1 1 calc R . .
H31B H 0.6241 0.6649 0.1336 0.086 Uiso 1 1 calc R . .
C32 C 0.7328(11) 0.6971(7) 0.2039(5) 0.059(3) Uani 1 1 d . . .
C33 C 0.7622(16) 0.6302(7) 0.2237(7) 0.105(6) Uani 1 1 d . . .
H33 H 0.7415 0.5897 0.2024 0.126 Uiso 1 1 calc R . .
C34 C 0.8255(17) 0.6249(9) 0.2781(8) 0.119(7) Uani 1 1 d . . .
H34 H 0.8484 0.5803 0.2925 0.143 Uiso 1 1 calc R . .
C35 C 0.8519(14) 0.6822(9) 0.3082(6) 0.086(5) Uani 1 1 d . . .
H35 H 0.8916 0.6790 0.3442 0.104 Uiso 1 1 calc R . .
C36 C 0.8195(13) 0.7461(7) 0.2850(5) 0.072(4) Uani 1 1 d . . .
H36 H 0.8408 0.7867 0.3060 0.086 Uiso 1 1 calc R . .
C41 C 0.5587(11) 0.8025(6) 0.0879(4) 0.062(3) Uani 1 1 d . . .
H41A H 0.6373 0.8148 0.0767 0.075 Uiso 1 1 calc R . .
H41B H 0.5153 0.8468 0.0919 0.075 Uiso 1 1 calc R . .
C42 C 0.4911(14) 0.7599(6) 0.0402(4) 0.060(4) Uani 1 1 d . . .
C43 C 0.3677(15) 0.7660(7) 0.0259(5) 0.081(4) Uani 1 1 d . . .
H43 H 0.3209 0.7951 0.0464 0.098 Uiso 1 1 calc R . .
C44 C 0.3172(15) 0.7285(9) -0.0190(6) 0.102(6) Uani 1 1 d . . .
H44 H 0.2340 0.7315 -0.0276 0.122 Uiso 1 1 calc R . .
C45 C 0.380(2) 0.6874(8) -0.0516(6) 0.100(6) Uani 1 1 d . . .
H45 H 0.3400 0.6641 -0.0825 0.120 Uiso 1 1 calc R . .
C46 C 0.505(2) 0.6795(8) -0.0391(6) 0.100(6) Uani 1 1 d . . .
H46 H 0.5494 0.6505 -0.0608 0.120 Uiso 1 1 calc R . .
C47 C 0.5587(13) 0.7161(6) 0.0059(5) 0.075(4) Uani 1 1 d . . .
H47 H 0.6417 0.7124 0.0146 0.090 Uiso 1 1 calc R . .
C51 C 0.7325(14) 0.9406(6) 0.3155(5) 0.055(3) Uani 1 1 d . . .
C52 C 0.8288(12) 0.9710(6) 0.3555(5) 0.054(3) Uani 1 1 d . . .
C53 C 0.7993(12) 1.0074(6) 0.4028(6) 0.071(4) Uani 1 1 d . . .
H53 H 0.7192 1.0116 0.4100 0.085 Uiso 1 1 calc R . .
C54 C 0.8878(18) 1.0362(7) 0.4380(6) 0.089(5) Uani 1 1 d . . .
H54 H 0.8687 1.0622 0.4690 0.106 Uiso 1 1 calc R . .
C55 C 1.0035(18) 1.0277(8) 0.4287(7) 0.096(5) Uani 1 1 d . . .
H55 H 1.0635 1.0467 0.4543 0.116 Uiso 1 1 calc R . .
C56 C 1.0358(14) 0.9924(7) 0.3831(7) 0.087(5) Uani 1 1 d . . .
H56 H 1.1162 0.9893 0.3761 0.104 Uiso 1 1 calc R . .
C57 C 0.9487(12) 0.9622(6) 0.3484(5) 0.067(4) Uani 1 1 d . . .
H57 H 0.9698 0.9346 0.3187 0.080 Uiso 1 1 calc R . .
C61 C 0.4711(12) 0.9837(6) 0.1780(5) 0.053(3) Uani 1 1 d . . .
C62 C 0.4299(13) 1.0292(6) 0.1313(5) 0.059(4) Uani 1 1 d . . .
C63 C 0.4880(17) 1.0351(7) 0.0847(6) 0.123(7) Uani 1 1 d . . .
H63 H 0.5578 1.0087 0.0819 0.147 Uiso 1 1 calc R . .
C64 C 0.446(2) 1.0790(11) 0.0419(7) 0.179(11) Uani 1 1 d . . .
H64 H 0.4887 1.0839 0.0108 0.215 Uiso 1 1 calc R . .
C65 C 0.340(2) 1.1163(9) 0.0446(7) 0.135(7) Uani 1 1 d . . .
H65 H 0.3085 1.1442 0.0145 0.161 Uiso 1 1 calc R . .
C66 C 0.2861(17) 1.1116(8) 0.0901(7) 0.133(8) Uani 1 1 d . . .
H66 H 0.2159 1.1378 0.0925 0.159 Uiso 1 1 calc R . .
C67 C 0.3288(16) 1.0698(7) 0.1341(6) 0.102(6) Uani 1 1 d . . .
H67 H 0.2888 1.0687 0.1663 0.122 Uiso 1 1 calc R . .
Cl Cl 0.4435(6) 0.7404(4) 0.5435(2) 0.179(3) Uani 1 1 d . . .
O11 O 0.5523(15) 0.7539(10) 0.5416(7) 0.235(9) Uani 1 1 d . . .
O12 O 0.377(2) 0.768(3) 0.5106(12) 0.66(4) Uani 1 1 d . . .
O13 O 0.4185(15) 0.7107(12) 0.5840(7) 0.290(12) Uani 1 1 d . . .
O14 O 0.530(6) 0.617(4) 0.509(2) 1.23(10) Uani 1 1 d . . .
O21 O 0.820(3) 1.0152(19) 0.0915(14) 0.260(18) Uani 0.50 1 d P . .
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'
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
O61 Mn1 O1 101.4(3) . . ?
O61 Mn1 O51 101.6(3) . . ?
O1 Mn1 O51 91.2(3) . . ?
O61 Mn1 N11 99.4(4) . . ?
O1 Mn1 N11 159.1(3) . . ?
O51 Mn1 N11 83.5(3) . . ?
O61 Mn1 N1 164.2(4) . . ?
O1 Mn1 N1 86.1(3) . . ?
O51 Mn1 N1 92.0(3) . . ?
N11 Mn1 N1 74.0(4) . . ?
O61 Mn1 N21 93.0(4) . . ?
O1 Mn1 N21 84.9(3) . . ?
O51 Mn1 N21 165.4(4) . . ?
N11 Mn1 N21 95.2(3) . . ?
N1 Mn1 N21 73.7(4) . . ?
O52 Mn2 O62 97.7(3) . . ?
O52 Mn2 O1 94.7(3) . . ?
O62 Mn2 O1 90.9(3) . . ?
O52 Mn2 N31 90.3(4) . . ?
O62 Mn2 N31 171.9(4) . . ?
O1 Mn2 N31 89.7(3) . . ?
O52 Mn2 O2 89.5(3) . . ?
O62 Mn2 O2 86.0(3) . . ?
O1 Mn2 O2 175.1(3) . . ?
N31 Mn2 O2 92.8(3) . . ?
O52 Mn2 N2 165.2(3) . . ?
O62 Mn2 N2 97.1(3) . . ?
O1 Mn2 N2 84.4(3) . . ?
N31 Mn2 N2 74.9(4) . . ?
O2 Mn2 N2 92.2(3) . . ?
C1 O1 Mn1 125.2(6) . . ?
C1 O1 Mn2 123.8(6) . . ?
Mn1 O1 Mn2 110.6(3) . . ?
C51 O51 Mn1 137.0(8) . . ?
C51 O52 Mn2 133.6(8) . . ?
C61 O61 Mn1 129.7(8) . . ?
C61 O62 Mn2 144.0(8) . . ?
C11 N1 C7 111.0(10) . . ?
C11 N1 C21 110.5(9) . . ?
C7 N1 C21 109.1(9) . . ?
C11 N1 Mn1 105.2(6) . . ?
C7 N1 Mn1 109.7(6) . . ?
C21 N1 Mn1 111.3(7) . . ?
C31 N2 C41 112.2(8) . . ?
C31 N2 C8 110.2(8) . . ?
C41 N2 C8 111.0(9) . . ?
C31 N2 Mn2 106.9(7) . . ?
C41 N2 Mn2 106.1(6) . . ?
C8 N2 Mn2 110.2(6) . . ?
C16 N11 C12 117.0(11) . . ?
C16 N11 Mn1 126.1(9) . . ?
C12 N11 Mn1 116.4(8) . . ?
C22 N21 C26 119.1(12) . . ?
C22 N21 Mn1 114.8(9) . . ?
C26 N21 Mn1 120.6(10) . . ?
C32 N31 C36 116.8(10) . . ?
C32 N31 Mn2 117.8(8) . . ?
C36 N31 Mn2 123.6(9) . . ?
O1 C1 C2 121.8(10) . . ?
O1 C1 C6 119.5(10) . . ?
C2 C1 C6 118.7(10) . . ?
C1 C2 C3 118.0(10) . . ?
C1 C2 C7 120.4(10) . . ?
C3 C2 C7 121.6(11) . . ?
C4 C3 C2 123.4(11) . . ?
C5 C4 C3 118.5(11) . . ?
C5 C4 C9 119.1(13) . . ?
C3 C4 C9 122.3(12) . . ?
C4 C5 C6 119.9(11) . . ?
C5 C6 C1 121.5(10) . . ?
C5 C6 C8 119.5(11) . . ?
C1 C6 C8 119.0(10) . . ?
N1 C7 C2 116.0(10) . . ?
C6 C8 N2 115.2(9) . . ?
N1 C11 C12 113.7(10) . . ?
N11 C12 C13 124.6(13) . . ?
N11 C12 C11 114.9(11) . . ?
C13 C12 C11 120.5(13) . . ?
C12 C13 C14 118.4(14) . . ?
C13 C14 C15 118.7(14) . . ?
C16 C15 C14 117.5(14) . . ?
N11 C16 C15 123.6(13) . . ?
C22 C21 N1 112.0(10) . . ?
N21 C22 C23 123.1(14) . . ?
N21 C22 C21 116.8(13) . . ?
C23 C22 C21 119.8(14) . . ?
C24 C23 C22 118.1(16) . . ?
C23 C24 C25 121.3(18) . . ?
C26 C25 C24 116.6(16) . . ?
N21 C26 C25 121.5(14) . . ?
N2 C31 C32 112.9(9) . . ?
N31 C32 C33 122.3(12) . . ?
N31 C32 C31 116.2(11) . . ?
C33 C32 C31 121.5(13) . . ?
C32 C33 C34 117.4(13) . . ?
C35 C34 C33 120.7(15) . . ?
C34 C35 C36 117.7(14) . . ?
N31 C36 C35 125.0(12) . . ?
N2 C41 C42 117.3(8) . . ?
C43 C42 C47 118.2(11) . . ?
C43 C42 C41 122.9(12) . . ?
C47 C42 C41 118.7(13) . . ?
C44 C43 C42 118.3(13) . . ?
C45 C44 C43 124.1(17) . . ?
C44 C45 C46 119.9(16) . . ?
C47 C46 C45 117.6(16) . . ?
C46 C47 C42 121.9(15) . . ?
O52 C51 O51 123.2(12) . . ?
O52 C51 C52 119.2(14) . . ?
O51 C51 C52 117.5(12) . . ?
C57 C52 C53 118.3(12) . . ?
C57 C52 C51 121.7(13) . . ?
C53 C52 C51 120.0(13) . . ?
C54 C53 C52 119.3(15) . . ?
C55 C54 C53 120.3(16) . . ?
C54 C55 C56 122.1(15) . . ?
C57 C56 C55 118.0(16) . . ?
C56 C57 C52 121.8(14) . . ?
O61 C61 O62 121.0(11) . . ?
O61 C61 C62 122.1(13) . . ?
O62 C61 C62 117.0(12) . . ?
C63 C62 C67 117.5(12) . . ?
C63 C62 C61 123.2(14) . . ?
C67 C62 C61 119.3(12) . . ?
C62 C63 C64 121.0(16) . . ?
C63 C64 C65 120.1(15) . . ?
C66 C65 C64 118.6(17) . . ?
C65 C66 C67 122.0(17) . . ?
C66 C67 C62 120.5(13) . . ?
O12 Cl O13 126.1(17) . . ?
O12 Cl O11 116.5(16) . . ?
O13 Cl O11 116.2(13) . . ?
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
Mn1 O61 2.049(7) . ?
Mn1 O1 2.074(6) . ?
Mn1 O51 2.130(9) . ?
Mn1 N11 2.211(9) . ?
Mn1 N1 2.293(8) . ?
Mn1 N21 2.304(10) . ?
Mn2 O52 2.097(8) . ?
Mn2 O62 2.113(9) . ?
Mn2 O1 2.116(7) . ?
Mn2 N31 2.243(9) . ?
Mn2 O2 2.259(8) . ?
Mn2 N2 2.370(8) . ?
O1 C1 1.324(10) . ?
O51 C51 1.275(15) . ?
O52 C51 1.225(13) . ?
O61 C61 1.255(12) . ?
O62 C61 1.261(13) . ?
N1 C11 1.425(12) . ?
N1 C7 1.451(13) . ?
N1 C21 1.474(14) . ?
N2 C31 1.480(13) . ?
N2 C41 1.493(11) . ?
N2 C8 1.505(13) . ?
N11 C16 1.312(13) . ?
N11 C12 1.320(13) . ?
N21 C22 1.309(13) . ?
N21 C26 1.317(14) . ?
N31 C32 1.323(13) . ?
N31 C36 1.344(13) . ?
C1 C2 1.362(12) . ?
C1 C6 1.397(13) . ?
C2 C3 1.391(13) . ?
C2 C7 1.474(13) . ?
C3 C4 1.375(14) . ?
C4 C5 1.336(14) . ?
C4 C9 1.550(15) . ?
C5 C6 1.389(13) . ?
C6 C8 1.493(13) . ?
C11 C12 1.502(15) . ?
C12 C13 1.350(14) . ?
C13 C14 1.366(17) . ?
C14 C15 1.389(17) . ?
C15 C16 1.382(15) . ?
C21 C22 1.470(15) . ?
C22 C23 1.370(18) . ?
C23 C24 1.304(19) . ?
C24 C25 1.395(19) . ?
C25 C26 1.387(19) . ?
C31 C32 1.530(15) . ?
C32 C33 1.369(15) . ?
C33 C34 1.419(19) . ?
C34 C35 1.308(17) . ?
C35 C36 1.353(15) . ?
C41 C42 1.525(14) . ?
C42 C43 1.387(17) . ?
C42 C47 1.430(16) . ?
C43 C44 1.357(17) . ?
C44 C45 1.343(18) . ?
C45 C46 1.40(2) . ?
C46 C47 1.364(16) . ?
C51 C52 1.477(16) . ?
C52 C57 1.374(16) . ?
C52 C53 1.391(15) . ?
C53 C54 1.343(17) . ?
C54 C55 1.34(2) . ?
C55 C56 1.358(18) . ?
C56 C57 1.336(16) . ?
C61 C62 1.442(15) . ?
C62 C63 1.351(15) . ?
C62 C67 1.367(17) . ?
C63 C64 1.359(19) . ?
C64 C65 1.37(2) . ?
C65 C66 1.302(18) . ?
C66 C67 1.360(17) . ?
Cl O12 1.14(2) . ?
Cl O13 1.175(11) . ?
Cl O11 1.244(15) . ?
