#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:30:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179183 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313011.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_4313011
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            'C39.25 H45 Cl Mn2 N5 O10.25'
_chemical_formula_weight         896.13
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9215(6)
_cell_length_b                   20.2318(12)
_cell_length_c                   19.1354(12)
_cell_measurement_temperature    298(2)
_cell_volume                     4191.7(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27002
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1858
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.974
_refine_ls_goodness_of_fit_obs   1.187
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_restrained_S_obs      1.187
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_obs          0.0430
_refine_ls_shift/esd_max         0.129
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0746P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1386
_refine_ls_wR_factor_obs         0.1224
_reflns_number_observed          5596
_reflns_number_total             10220
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020354m_1.cif
_cod_data_source_block           1(CH3OH)
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4313011
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn -0.204111(15) 0.459372(8) 0.306628(8) 0.04153(5) Uani 1 d . .
Mn2 Mn 0.011407(15) 0.337213(8) 0.343721(9) 0.04043(5) Uani 1 d . .
O1 O -0.14940(6) 0.36465(3) 0.27708(4) 0.0412(2) Uani 1 d . .
O2 O -0.03193(7) 0.50557(4) 0.28774(5) 0.0606(3) Uani 1 d . .
O3 O 0.10209(7) 0.42681(4) 0.32587(5) 0.0633(3) Uani 1 d . .
O4 O -0.05830(8) 0.36739(4) 0.43819(4) 0.0608(3) Uani 1 d . .
O5 O -0.17689(8) 0.45664(4) 0.41768(4) 0.0627(3) Uani 1 d . .
O6 O 0.18305(8) 0.30812(4) 0.41402(5) 0.0696(3) Uani 1 d . .
N1 N -0.29785(8) 0.47036(4) 0.19038(4) 0.0432(3) Uani 1 d . .
N2 N -0.29485(9) 0.56060(4) 0.29891(5) 0.0521(3) Uani 1 d . .
N3 N -0.39429(8) 0.40984(4) 0.30155(5) 0.0470(3) Uani 1 d . .
N4 N -0.06403(7) 0.22829(4) 0.34023(4) 0.0375(2) Uani 1 d . .
N5 N 0.07630(8) 0.28936(4) 0.24655(5) 0.0459(3) Uani 1 d . .
C1 C -0.19993(9) 0.32770(5) 0.22275(5) 0.0366(3) Uani 1 d . .
C2 C -0.21549(9) 0.25978(5) 0.23167(5) 0.0384(3) Uani 1 d . .
C3 C -0.26142(10) 0.22151(5) 0.17349(6) 0.0444(3) Uani 1 d . .
H3 H -0.27006(10) 0.17620(5) 0.17942(6) 0.053 Uiso 1 calc R .
C4 C -0.29467(10) 0.24848(5) 0.10718(6) 0.0458(3) Uani 1 d . .
C5 C -0.28441(10) 0.31597(5) 0.10066(6) 0.0471(3) Uani 1 d . .
H5 H -0.30949(10) 0.33524(5) 0.05700(6) 0.057 Uiso 1 calc R .
C6 C -0.23810(10) 0.35654(5) 0.15664(5) 0.0407(3) Uani 1 d . .
C7 C -0.22452(11) 0.42957(5) 0.14568(6) 0.0485(3) Uani 1 d . .
H7A H -0.13801(11) 0.44139(5) 0.15626(6) 0.058 Uiso 1 calc R .
H7B H -0.25073(11) 0.43986(5) 0.09648(6) 0.058 Uiso 1 calc R .
C8 C -0.19448(9) 0.22949(5) 0.30420(5) 0.0412(3) Uani 1 d . .
H8A H -0.24440(9) 0.25342(5) 0.33410(5) 0.049 Uiso 1 calc R .
H8B H -0.22472(9) 0.18437(5) 0.30075(5) 0.049 Uiso 1 calc R .
C9 C -0.33887(13) 0.20512(6) 0.04423(7) 0.0686(4) Uani 1 d . .
H9A H -0.33994(13) 0.15980(6) 0.05900(7) 0.103 Uiso 1 calc R .
H9B H -0.28400(13) 0.20985(6) 0.00924(7) 0.103 Uiso 1 calc R .
H9C H -0.42065(13) 0.21827(6) 0.02460(7) 0.103 Uiso 1 calc R .
C10 C -0.28311(12) 0.54181(5) 0.17613(6) 0.0560(4) Uani 1 d . .
H10A H -0.32857(12) 0.55304(5) 0.13069(6) 0.067 Uiso 1 calc R .
H10B H -0.19660(12) 0.55181(5) 0.17474(6) 0.067 Uiso 1 calc R .
C11 C -0.33070(11) 0.58187(5) 0.23301(6) 0.0529(4) Uani 1 d . .
C12 C -0.40500(14) 0.63672(7) 0.22001(8) 0.0795(5) Uani 1 d . .
H12 H -0.42949(14) 0.65074(7) 0.17401(8) 0.095 Uiso 1 calc R .
C13 C -0.44235(15) 0.67033(7) 0.27560(9) 0.0907(6) Uani 1 d . .
H13 H -0.49357(15) 0.70702(7) 0.26756(9) 0.109 Uiso 1 calc R .
C14 C -0.40429(15) 0.64990(7) 0.34258(9) 0.0853(5) Uani 1 d . .
H14 H -0.42709(15) 0.67290(7) 0.38092(9) 0.102 Uiso 1 calc R .
C15 C -0.33112(13) 0.59429(6) 0.35240(7) 0.0690(5) Uani 1 d . .
H15 H -0.30611(13) 0.57972(6) 0.39814(7) 0.083 Uiso 1 calc R .
C16 C -0.42989(10) 0.45095(6) 0.18165(6) 0.0512(4) Uani 1 d . .
H16A H -0.44982(10) 0.42906(6) 0.13650(6) 0.061 Uiso 1 calc R .
H16B H -0.48012(10) 0.49055(6) 0.18092(6) 0.061 Uiso 1 calc R .
C17 C -0.46279(10) 0.40602(5) 0.23851(6) 0.0456(3) Uani 1 d . .
C18 C -0.56454(12) 0.36438(7) 0.22754(8) 0.0730(5) Uani 1 d . .
H18 H -0.61220(12) 0.36243(7) 0.18359(8) 0.088 Uiso 1 calc R .
C19 C -0.59394(13) 0.32640(8) 0.28174(10) 0.0939(6) Uani 1 d . .
H19 H -0.66202(13) 0.29842(8) 0.27485(10) 0.113 Uiso 1 calc R .
C20 C -0.52328(12) 0.32935(7) 0.34648(8) 0.0805(5) Uani 1 d . .
H20 H -0.54231(12) 0.30397(7) 0.38412(8) 0.097 Uiso 1 calc R .
C21 C -0.42443(11) 0.37076(6) 0.35352(7) 0.0607(4) Uani 1 d . .
H21 H -0.37470(11) 0.37214(6) 0.39684(7) 0.073 Uiso 1 calc R .
C22 C 0.01806(10) 0.18865(5) 0.30068(6) 0.0440(3) Uani 1 d . .
H22A H -0.02299(10) 0.14759(5) 0.28557(6) 0.053 Uiso 1 calc R .
H22B H 0.09292(10) 0.17777(5) 0.33164(6) 0.053 Uiso 1 calc R .
C23 C 0.05134(9) 0.22458(5) 0.23776(6) 0.0424(3) Uani 1 d . .
C24 C 0.05867(12) 0.19346(7) 0.17432(6) 0.0614(4) Uani 1 d . .
H24 H 0.04462(12) 0.14823(7) 0.16983(6) 0.074 Uiso 1 calc R .
C25 C 0.08697(13) 0.22981(7) 0.11753(8) 0.0816(5) Uani 1 d . .
H25 H 0.09079(13) 0.20956(7) 0.07424(8) 0.098 Uiso 1 calc R .
C26 C 0.10932(12) 0.29604(7) 0.12586(7) 0.0742(5) Uani 1 d . .
H26 H 0.12774(12) 0.32159(7) 0.08821(7) 0.089 Uiso 1 calc R .
C27 C 0.10408(11) 0.32445(6) 0.19117(7) 0.0585(4) Uani 1 d . .
H27 H 0.12037(11) 0.36938(6) 0.19692(7) 0.070 Uiso 1 calc R .
C28 C -0.06339(10) 0.20170(5) 0.41328(5) 0.0448(3) Uani 1 d . .
H28A H -0.11076(10) 0.23144(5) 0.43911(5) 0.054 Uiso 1 calc R .
H28B H 0.02100(10) 0.20199(5) 0.43661(5) 0.054 Uiso 1 calc R .
C29 C -0.11531(11) 0.13193(5) 0.41809(5) 0.0457(3) Uani 1 d . .
C30 C -0.03978(12) 0.07749(6) 0.41818(7) 0.0619(4) Uani 1 d . .
H30 H 0.04424(12) 0.08335(6) 0.41650(7) 0.074 Uiso 1 calc R .
C31 C -0.08708(15) 0.01382(6) 0.42077(7) 0.0802(5) Uani 1 d . .
H31 H -0.03497(15) -0.02237(6) 0.41935(7) 0.096 Uiso 1 calc R .
C32 C -0.2088(2) 0.00415(7) 0.42534(7) 0.0864(5) Uani 1 d . .
H32 H -0.2397(2) -0.03853(7) 0.42772(7) 0.104 Uiso 1 calc R .
C33 C -0.28603(14) 0.05719(7) 0.42643(7) 0.0781(5) Uani 1 d . .
H33 H -0.36919(14) 0.05060(7) 0.43017(7) 0.094 Uiso 1 calc R .
C34 C -0.24014(12) 0.12138(6) 0.42195(6) 0.0587(4) Uani 1 d . .
H34 H -0.29344(12) 0.15726(6) 0.42155(6) 0.070 Uiso 1 calc R .
C41 C 0.07448(10) 0.48227(5) 0.29975(6) 0.0476(3) Uani 1 d . .
C42 C 0.18073(12) 0.52386(6) 0.28170(8) 0.0714(5) Uani 1 d . .
H42A H 0.25671(12) 0.50011(6) 0.29357(8) 0.107 Uiso 1 calc R .
H42B H 0.18390(12) 0.56443(6) 0.30789(8) 0.107 Uiso 1 calc R .
H42C H 0.16914(12) 0.53349(6) 0.23214(8) 0.107 Uiso 1 calc R .
C43 C -0.11111(10) 0.41729(6) 0.45793(6) 0.0488(3) Uani 1 d . .
C44 C -0.09632(14) 0.43206(7) 0.53559(6) 0.0684(5) Uani 1 d . .
H44A H -0.14126(14) 0.47150(7) 0.54366(6) 0.103 Uiso 1 calc R .
H44B H -0.01042(14) 0.43833(7) 0.55251(6) 0.103 Uiso 1 calc R .
H44C H -0.12785(14) 0.39576(7) 0.56017(6) 0.103 Uiso 1 calc R .
C45 C 0.24292(15) 0.35646(8) 0.46092(9) 0.0970(6) Uani 1 d . .
H45A H 0.31471(15) 0.33730(8) 0.48765(9) 0.145 Uiso 1 calc R .
H45B H 0.18711(15) 0.37132(8) 0.49242(9) 0.145 Uiso 1 calc R .
H45C H 0.26721(15) 0.39329(8) 0.43424(9) 0.145 Uiso 1 calc R .
Cl Cl 0.36560(3) 0.16811(2) 0.48903(2) 0.05824(10) Uani 1 d . .
O11 O 0.37442(13) 0.20782(9) 0.54676(8) 0.1967(6) Uani 1 d . .
O12A O 0.4431(2) 0.19581(13) 0.45000(12) 0.1810(9) Uani 0.5752(12) d P .
O12B O 0.2963(3) 0.1913(2) 0.4223(2) 0.1572(13) Uani 0.4248(12) d P .
O13A O 0.24845(15) 0.16510(11) 0.45716(12) 0.1087(8) Uani 0.5752(12) d P .
O13B O 0.2949(4) 0.1267(2) 0.5088(2) 0.325(2) Uani 0.4248(12) d P .
O14A O 0.4073(2) 0.10316(10) 0.50025(13) 0.1230(9) Uani 0.5752(12) d P .
O14B O 0.4672(2) 0.1494(2) 0.46541(15) 0.1884(13) Uani 0.4248(12) d P .
O51 O 0.4132(5) 0.5041(3) 0.5006(3) 0.144(2) Uani 0.25 d P .
C51 C 0.5000 0.5000 0.5000 0.180(3) Uani 0.50 d SP .
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
O1 Mn1 O5 103.85(3) . . ?
O1 Mn1 O2 93.70(3) . . ?
O5 Mn1 O2 99.69(3) . . ?
O1 Mn1 N2 159.95(3) . . ?
O5 Mn1 N2 95.27(3) . . ?
O2 Mn1 N2 88.91(3) . . ?
O1 Mn1 N3 83.02(3) . . ?
O5 Mn1 N3 92.21(3) . . ?
O2 Mn1 N3 168.10(3) . . ?
N2 Mn1 N3 90.36(3) . . ?
O1 Mn1 N1 86.29(3) . . ?
O5 Mn1 N1 161.74(3) . . ?
O2 Mn1 N1 94.68(3) . . ?
N2 Mn1 N1 73.68(3) . . ?
N3 Mn1 N1 73.74(3) . . ?
O1 Mn2 O3 92.71(3) . . ?
O1 Mn2 O4 94.34(3) . . ?
O3 Mn2 O4 96.77(3) . . ?
O1 Mn2 O6 179.65(3) . . ?
O3 Mn2 O6 87.10(3) . . ?
O4 Mn2 O6 85.99(3) . . ?
O1 Mn2 N5 86.67(3) . . ?
O3 Mn2 N5 91.72(3) . . ?
O4 Mn2 N5 171.39(3) . . ?
O6 Mn2 N5 93.03(3) . . ?
O1 Mn2 N4 88.19(3) . . ?
O3 Mn2 N4 165.66(3) . . ?
O4 Mn2 N4 97.43(3) . . ?
O6 Mn2 N4 91.91(3) . . ?
N5 Mn2 N4 74.04(3) . . ?
C1 O1 Mn2 123.32(6) . . ?
C1 O1 Mn1 127.85(6) . . ?
Mn2 O1 Mn1 108.70(3) . . ?
C41 O2 Mn1 127.79(7) . . ?
C41 O3 Mn2 137.82(7) . . ?
C43 O4 Mn2 135.84(7) . . ?
C43 O5 Mn1 128.65(8) . . ?
C45 O6 Mn2 118.46(8) . . ?
C16 N1 C10 111.39(9) . . ?
C16 N1 C7 112.05(8) . . ?
C10 N1 C7 110.71(9) . . ?
C16 N1 Mn1 112.38(6) . . ?
C10 N1 Mn1 102.91(6) . . ?
C7 N1 Mn1 106.96(6) . . ?
C15 N2 C11 118.59(10) . . ?
C15 N2 Mn1 125.62(8) . . ?
C11 N2 Mn1 114.92(7) . . ?
C17 N3 C21 118.12(10) . . ?
C17 N3 Mn1 117.38(7) . . ?
C21 N3 Mn1 122.21(7) . . ?
C22 N4 C28 110.69(8) . . ?
C22 N4 C8 112.08(8) . . ?
C28 N4 C8 108.84(8) . . ?
C22 N4 Mn2 106.77(6) . . ?
C28 N4 Mn2 110.58(6) . . ?
C8 N4 Mn2 107.84(6) . . ?
C27 N5 C23 118.66(10) . . ?
C27 N5 Mn2 122.90(8) . . ?
C23 N5 Mn2 115.75(7) . . ?
O1 C1 C2 119.88(9) . . ?
O1 C1 C6 120.69(9) . . ?
C2 C1 C6 119.42(9) . . ?
C3 C2 C1 119.03(9) . . ?
C3 C2 C8 120.33(9) . . ?
C1 C2 C8 120.39(9) . . ?
C4 C3 C2 122.44(10) . . ?
C5 C4 C3 117.31(10) . . ?
C5 C4 C9 121.51(10) . . ?
C3 C4 C9 121.17(10) . . ?
C4 C5 C6 122.75(10) . . ?
C5 C6 C1 118.90(9) . . ?
C5 C6 C7 120.36(9) . . ?
C1 C6 C7 120.70(9) . . ?
N1 C7 C6 113.15(9) . . ?
N4 C8 C2 116.79(8) . . ?
N1 C10 C11 109.64(10) . . ?
N2 C11 C12 121.36(12) . . ?
N2 C11 C10 114.95(10) . . ?
C12 C11 C10 123.70(11) . . ?
C13 C12 C11 119.22(13) . . ?
C14 C13 C12 119.75(14) . . ?
C13 C14 C15 118.50(15) . . ?
N2 C15 C14 122.56(13) . . ?
N1 C16 C17 113.67(9) . . ?
N3 C17 C18 120.94(11) . . ?
N3 C17 C16 117.50(9) . . ?
C18 C17 C16 121.48(11) . . ?
C19 C18 C17 119.41(13) . . ?
C18 C19 C20 120.12(13) . . ?
C21 C20 C19 117.49(14) . . ?
N3 C21 C20 123.88(12) . . ?
N4 C22 C23 112.09(8) . . ?
N5 C23 C24 121.39(11) . . ?
N5 C23 C22 116.15(9) . . ?
C24 C23 C22 122.44(10) . . ?
C23 C24 C25 119.64(12) . . ?
C26 C25 C24 119.02(13) . . ?
C25 C26 C27 118.98(13) . . ?
N5 C27 C26 122.25(12) . . ?
N4 C28 C29 115.57(8) . . ?
C30 C29 C34 117.93(11) . . ?
C30 C29 C28 120.82(11) . . ?
C34 C29 C28 121.25(10) . . ?
C29 C30 C31 121.06(13) . . ?
C32 C31 C30 120.46(13) . . ?
C31 C32 C33 119.93(13) . . ?
C32 C33 C34 120.10(14) . . ?
C29 C34 C33 120.48(12) . . ?
O2 C41 O3 125.70(11) . . ?
O2 C41 C42 118.21(10) . . ?
O3 C41 C42 116.09(10) . . ?
O4 C43 O5 125.06(10) . . ?
O4 C43 C44 117.82(10) . . ?
O5 C43 C44 117.12(11) . . ?
O13B Cl O14B 120.3(3) . . ?
O13B Cl O12A 159.0(2) . . ?
O14B Cl O12A 45.0(2) . . ?
O13B Cl O13A 60.7(2) . . ?
O14B Cl O13A 129.1(2) . . ?
O12A Cl O13A 113.82(14) . . ?
O13B Cl O11 97.6(2) . . ?
O14B Cl O11 118.60(14) . . ?
O12A Cl O11 103.04(13) . . ?
O13A Cl O11 110.93(11) . . ?
O13B Cl O14A 61.2(2) . . ?
O14B Cl O14A 60.5(2) . . ?
O12A Cl O14A 105.4(2) . . ?
O13A Cl O14A 107.36(13) . . ?
O11 Cl O14A 116.35(13) . . ?
O13B Cl O12B 102.2(3) . . ?
O14B Cl O12B 98.9(2) . . ?
O12A Cl O12B 70.7(2) . . ?
O13A Cl O12B 43.2(2) . . ?
O11 Cl O12B 119.33(15) . . ?
O14A Cl O12B 123.5(2) . . ?
O14B O12A Cl 66.6(2) . . ?
O14B O12A O12B 104.6(3) . . ?
Cl O12A O12B 58.9(2) . . ?
O13A O12B Cl 61.8(2) . . ?
O13A O12B O12A 112.0(3) . . ?
Cl O12B O12A 50.35(13) . . ?
O12B O13A O13B 127.4(3) . . ?
O12B O13A Cl 74.9(2) . . ?
O13B O13A Cl 55.3(2) . . ?
Cl O13B O13A 63.9(2) . . ?
Cl O13B O14A 65.5(2) . . ?
O13A O13B O14A 112.8(3) . . ?
O14B O14A O13B 108.7(2) . . ?
O14B O14A Cl 56.5(2) . . ?
O13B O14A Cl 53.3(2) . . ?
O12A O14B Cl 68.3(2) . . ?
O12A O14B O14A 131.1(3) . . ?
Cl O14B O14A 63.0(2) . . ?
O51 C51 O51 179.996(2) . 3_666 ?
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 O1 2.1067(7) . ?
Mn1 O5 2.1075(8) . ?
Mn1 O2 2.1722(8) . ?
Mn1 N2 2.2716(9) . ?
Mn1 N3 2.2966(9) . ?
Mn1 N1 2.3343(8) . ?
Mn2 O1 2.1052(7) . ?
Mn2 O3 2.1148(8) . ?
Mn2 O4 2.1402(9) . ?
Mn2 O6 2.2381(8) . ?
Mn2 N5 2.2897(9) . ?
Mn2 N4 2.3506(8) . ?
O1 C1 1.3391(12) . ?
O2 C41 1.2473(13) . ?
O3 C41 1.2490(13) . ?
O4 C43 1.2457(14) . ?
O5 C43 1.2642(13) . ?
O6 C45 1.427(2) . ?
N1 C16 1.4827(14) . ?
N1 C10 1.4836(14) . ?
N1 C7 1.4946(14) . ?
N2 C15 1.332(2) . ?
N2 C11 1.3415(15) . ?
N3 C17 1.3359(14) . ?
N3 C21 1.345(2) . ?
N4 C22 1.4824(14) . ?
N4 C28 1.4971(13) . ?
N4 C8 1.4994(12) . ?
N5 C27 1.343(2) . ?
N5 C23 1.3447(14) . ?
C1 C2 1.3978(14) . ?
C1 C6 1.4059(14) . ?
C2 C3 1.3943(14) . ?
C2 C8 1.5071(14) . ?
C3 C4 1.385(2) . ?
C4 C5 1.377(2) . ?
C4 C9 1.517(2) . ?
C5 C6 1.3910(15) . ?
C6 C7 1.5024(15) . ?
C10 C11 1.503(2) . ?
C11 C12 1.378(2) . ?
C12 C13 1.369(2) . ?
C13 C14 1.359(2) . ?
C14 C15 1.378(2) . ?
C16 C17 1.497(2) . ?
C17 C18 1.388(2) . ?
C18 C19 1.363(2) . ?
C19 C20 1.372(2) . ?
C20 C21 1.359(2) . ?
C22 C23 1.492(2) . ?
C23 C24 1.379(2) . ?
C24 C25 1.380(2) . ?
C25 C26 1.368(2) . ?
C26 C27 1.384(2) . ?
C28 C29 1.528(2) . ?
C29 C30 1.376(2) . ?
C29 C34 1.391(2) . ?
C30 C31 1.391(2) . ?
C31 C32 1.358(2) . ?
C32 C33 1.366(2) . ?
C33 C34 1.399(2) . ?
C41 C42 1.510(2) . ?
C43 C44 1.504(2) . ?
Cl O13B 1.232(4) . ?
Cl O14B 1.308(2) . ?
Cl O12A 1.324(2) . ?
Cl O13A 1.345(2) . ?
Cl O11 1.359(2) . ?
Cl O14A 1.398(2) . ?
Cl O12B 1.473(3) . ?
O12A O14B 1.008(5) . ?
O12A O12B 1.624(4) . ?
O12B O13A 1.045(4) . ?
O13A O13B 1.306(5) . ?
O13B O14A 1.346(5) . ?
O14A O14B 1.365(4) . ?
O51 C51 0.953(5) . ?
C51 O51 0.953(5) 3_666 ?
