#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311220.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_4311220
loop_
_publ_author_name
'Christelle Hureau'
'Sébastien Blanchard'
'Martine Nierlich'
'Guillaume Blain'
'Eric Rivière'
'Jean-Jacques Girerd'
'Elodie Anxolabéhère-Mallart'
'Geneviève Blondin'
_publ_contact_author_address
;
CEA/Saclay, SCM
Bât. 125
91191 Gif-sur-Yvette Cedex
France
;
_publ_contact_author_email       nierlich@drecam.cea.fr
_publ_contact_author_fax         '01 69 08 66 40'
_publ_contact_author_name        ' Nierlich Martine'
_publ_contact_author_phone       '01 69 08 32 22'
_publ_section_title
;
 Controlled Redox Conversion of New X-ray-Characterized Mono- and
 Dinuclear Heptacoordinated Mn(II) Complexes into Di-μ-oxo-dimanganese
 Core Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4415
_journal_page_last               4426
_journal_paper_doi               10.1021/ic035332u
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
;
C54 H59 N12 O14 Cl3 Mn2,0.5[(CH~3CH~2)O(CH~2CH~3)]
;
_chemical_formula_sum            'C56 H64 Cl3 Mn2 N12 O14.5'
_chemical_formula_weight         1353.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.71(3)
_cell_angle_beta                 97.83(3)
_cell_angle_gamma                98.15(3)
_cell_formula_units_Z            2
_cell_length_a                   12.707(3)
_cell_length_b                   12.824(3)
_cell_length_c                   19.052(4)
_cell_measurement_reflns_used    18481
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2952.5(13)
_computing_cell_refinement       'DENZO(Otwinowski& Minor,1997)'
_computing_data_collection       'DENZO(Otwinowski& Minor,1997)'
_computing_data_reduction        'DENZO(Otwinowski& Minor,1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick,1997)'
_computing_publication_material  'SHELXTL (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       'φ rotation scans with 2°steps'
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18841
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         2.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.791
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         9305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.791
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1914
_reflns_number_gt                7344
_reflns_number_total             9305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035332usi20031118_092653_3.cif
_cod_data_source_block           struc
_cod_original_cell_volume        2952.5(10)
_cod_original_formula_sum        'C56 H64 Cl3 Mn2 N12 O14.50'
_cod_database_code               4311220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.77379(4) -0.19881(4) 0.75551(3) 0.02350(18) Uani 1 1 d . . .
Mn2 Mn 1.16238(4) 0.14642(4) 0.72294(3) 0.02516(18) Uani 1 1 d . . .
Cl1 Cl 0.75915(8) 0.33269(8) 0.90234(6) 0.0364(3) Uani 1 1 d . . .
Cl2 Cl 0.54853(7) 0.31117(7) 0.56859(5) 0.0313(2) Uani 1 1 d . . .
Cl3 Cl 1.22751(7) -0.36863(7) 0.69799(5) 0.0315(2) Uani 1 1 d . . .
O1 O 0.89741(19) -0.0671(2) 0.75334(14) 0.0289(6) Uani 1 1 d . . .
O2 O 1.05146(19) 0.0110(2) 0.73191(14) 0.0297(6) Uani 1 1 d . . .
O3 O 0.7444(6) 0.3148(4) 0.9707(2) 0.117(2) Uani 1 1 d . . .
O4 O 0.6683(3) 0.3638(3) 0.8670(3) 0.0921(17) Uani 1 1 d . . .
O5 O 0.8495(3) 0.4175(3) 0.9120(2) 0.0578(9) Uani 1 1 d . . .
O6 O 0.7773(3) 0.2341(3) 0.8584(2) 0.0620(10) Uani 1 1 d . . .
O7 O 0.6340(3) 0.3520(3) 0.5352(2) 0.0659(11) Uani 1 1 d . . .
O8 O 0.5891(3) 0.3142(3) 0.64296(19) 0.0673(11) Uani 1 1 d . . .
O9 O 0.5041(2) 0.2009(2) 0.52983(19) 0.0458(8) Uani 1 1 d . . .
O10 O 0.4662(2) 0.3765(2) 0.56726(15) 0.0374(7) Uani 1 1 d . . .
O11 O 1.3110(2) -0.3622(3) 0.75799(18) 0.0505(8) Uani 1 1 d . . .
O12 O 1.1347(2) -0.4451(2) 0.70097(18) 0.0442(7) Uani 1 1 d . . .
O13 O 1.1978(3) -0.2639(2) 0.70341(19) 0.0492(8) Uani 1 1 d . . .
O14 O 1.2646(3) -0.4032(3) 0.63056(18) 0.0553(9) Uani 1 1 d . . .
N1 N 0.7208(2) -0.3431(2) 0.81280(17) 0.0287(7) Uani 1 1 d . . .
N2 N 0.6111(2) -0.3062(2) 0.67909(17) 0.0268(7) Uani 1 1 d . . .
N3 N 0.9273(2) -0.2557(3) 0.81360(17) 0.0301(7) Uani 1 1 d . . .
N4 N 0.7545(2) -0.1194(3) 0.87177(17) 0.0284(7) Uani 1 1 d . . .
N5 N 0.8187(2) -0.3039(2) 0.65086(17) 0.0286(7) Uani 1 1 d . . .
N6 N 0.6584(2) -0.0811(2) 0.71811(17) 0.0262(7) Uani 1 1 d . . .
N7 N 1.2971(2) 0.3071(2) 0.78325(18) 0.0292(7) Uani 1 1 d . . .
N8 N 1.2069(2) 0.2330(2) 0.62932(17) 0.0285(7) Uani 1 1 d . . .
N9 N 1.3002(2) 0.0887(3) 0.78181(17) 0.0279(7) Uani 1 1 d . . .
N10 N 1.1299(2) 0.2241(3) 0.84225(18) 0.0294(7) Uani 1 1 d . . .
N11 N 1.1888(2) 0.0144(2) 0.61417(17) 0.0281(7) Uani 1 1 d . . .
N12 N 1.0185(2) 0.2317(3) 0.68955(17) 0.0288(7) Uani 1 1 d . . .
C1 C 0.6070(3) -0.3957(3) 0.7817(2) 0.0321(9) Uani 1 1 d . . .
H1A H 0.5589 -0.3511 0.8038 0.039 Uiso 1 1 calc R . .
H1B H 0.5929 -0.4658 0.7932 0.039 Uiso 1 1 calc R . .
C2 C 0.5847(3) -0.4108(3) 0.7003(2) 0.0303(8) Uani 1 1 d . . .
H2A H 0.6273 -0.4617 0.6779 0.036 Uiso 1 1 calc R . .
H2B H 0.5091 -0.4414 0.6820 0.036 Uiso 1 1 calc R . .
C3 C 0.7960(3) -0.4200(3) 0.7961(2) 0.0317(8) Uani 1 1 d . . .
H3B H 0.7823 -0.4538 0.7441 0.038 Uiso 1 1 calc R . .
H3C H 0.7846 -0.4767 0.8220 0.038 Uiso 1 1 calc R . .
C4 C 0.9109(3) -0.3597(3) 0.8190(2) 0.0295(8) Uani 1 1 d . . .
C5 C 0.9941(3) -0.4079(3) 0.8448(2) 0.0342(9) Uani 1 1 d . . .
H5B H 0.9806 -0.4796 0.8482 0.041 Uiso 1 1 calc R . .
C6 C 1.0975(3) -0.3479(3) 0.8653(2) 0.0367(9) Uani 1 1 d . . .
H6B H 1.1546 -0.3790 0.8825 0.044 Uiso 1 1 calc R . .
C7 C 1.1150(3) -0.2417(3) 0.8601(2) 0.0367(9) Uani 1 1 d . . .
H7B H 1.1839 -0.2000 0.8738 0.044 Uiso 1 1 calc R . .
C8 C 1.0288(3) -0.1979(3) 0.8342(2) 0.0328(9) Uani 1 1 d . . .
H8B H 1.0410 -0.1260 0.8308 0.039 Uiso 1 1 calc R . .
C9 C 0.7325(3) -0.3021(3) 0.8928(2) 0.0330(9) Uani 1 1 d . . .
H9B H 0.7994 -0.3178 0.9157 0.040 Uiso 1 1 calc R . .
H9C H 0.6737 -0.3412 0.9096 0.040 Uiso 1 1 calc R . .
C10 C 0.7327(3) -0.1819(3) 0.9176(2) 0.0314(8) Uani 1 1 d . . .
C11 C 0.7165(4) -0.1383(4) 0.9880(2) 0.0493(12) Uani 1 1 d . . .
H11B H 0.6993 -0.1834 1.0185 0.059 Uiso 1 1 calc R . .
C12 C 0.7262(5) -0.0277(4) 1.0119(3) 0.0554(13) Uani 1 1 d . . .
H12B H 0.7158 0.0027 1.0589 0.066 Uiso 1 1 calc R . .
C13 C 0.7511(4) 0.0377(4) 0.9667(2) 0.0446(11) Uani 1 1 d . . .
H13B H 0.7587 0.1128 0.9823 0.054 Uiso 1 1 calc R . .
C14 C 0.7646(3) -0.0111(3) 0.8966(2) 0.0324(9) Uani 1 1 d . . .
H14B H 0.7814 0.0329 0.8654 0.039 Uiso 1 1 calc R . .
C15 C 0.6269(3) -0.3288(3) 0.6025(2) 0.0285(8) Uani 1 1 d . . .
H15B H 0.6178 -0.2660 0.5833 0.034 Uiso 1 1 calc R . .
H15C H 0.5724 -0.3895 0.5738 0.034 Uiso 1 1 calc R . .
C16 C 0.7368(3) -0.3550(3) 0.5950(2) 0.0266(8) Uani 1 1 d . . .
C17 C 0.7545(3) -0.4241(3) 0.5324(2) 0.0284(8) Uani 1 1 d . . .
H17A H 0.6970 -0.4597 0.4952 0.034 Uiso 1 1 calc R . .
C18 C 0.8589(3) -0.4395(3) 0.5257(2) 0.0329(9) Uani 1 1 d . . .
H18A H 0.8725 -0.4842 0.4836 0.039 Uiso 1 1 calc R . .
C19 C 0.9420(3) -0.3876(3) 0.5822(2) 0.0338(9) Uani 1 1 d . . .
H19A H 1.0125 -0.3972 0.5791 0.041 Uiso 1 1 calc R . .
C20 C 0.9193(3) -0.3211(3) 0.6436(2) 0.0304(8) Uani 1 1 d . . .
H20A H 0.9759 -0.2867 0.6817 0.037 Uiso 1 1 calc R . .
C21 C 0.5221(3) -0.2440(3) 0.6858(2) 0.0318(9) Uani 1 1 d . . .
H21A H 0.4972 -0.2453 0.7315 0.038 Uiso 1 1 calc R . .
H21B H 0.4622 -0.2780 0.6463 0.038 Uiso 1 1 calc R . .
C22 C 0.5578(3) -0.1284(3) 0.6831(2) 0.0266(8) Uani 1 1 d . . .
C23 C 0.4908(3) -0.0737(3) 0.6469(2) 0.0367(9) Uani 1 1 d . . .
H23A H 0.4228 -0.1093 0.6217 0.044 Uiso 1 1 calc R . .
C24 C 0.5250(3) 0.0329(4) 0.6484(2) 0.0394(10) Uani 1 1 d . . .
H24A H 0.4807 0.0706 0.6243 0.047 Uiso 1 1 calc R . .
C25 C 0.6263(3) 0.0834(3) 0.6862(2) 0.0336(9) Uani 1 1 d . . .
H25A H 0.6509 0.1564 0.6893 0.040 Uiso 1 1 calc R . .
C26 C 0.6908(3) 0.0237(3) 0.7195(2) 0.0296(8) Uani 1 1 d . . .
H26A H 0.7597 0.0577 0.7440 0.035 Uiso 1 1 calc R . .
C27 C 1.3468(3) 0.3527(3) 0.7280(2) 0.0359(9) Uani 1 1 d . . .
H27A H 1.4021 0.3123 0.7127 0.043 Uiso 1 1 calc R . .
H27B H 1.3808 0.4277 0.7495 0.043 Uiso 1 1 calc R . .
C28 C 1.2623(3) 0.3467(3) 0.6625(2) 0.0328(9) Uani 1 1 d . . .
H28A H 1.2096 0.3910 0.6774 0.039 Uiso 1 1 calc R . .
H28B H 1.2963 0.3755 0.6264 0.039 Uiso 1 1 calc R . .
C29 C 1.3815(3) 0.2802(3) 0.8349(2) 0.0360(9) Uani 1 1 d . . .
H29A H 1.3674 0.3041 0.8842 0.043 Uiso 1 1 calc R . .
H29B H 1.4510 0.3205 0.8326 0.043 Uiso 1 1 calc R . .
C30 C 1.3878(3) 0.1601(3) 0.8201(2) 0.0304(8) Uani 1 1 d . . .
C31 C 1.4775(3) 0.1262(4) 0.8521(2) 0.0387(10) Uani 1 1 d . . .
H31A H 1.5380 0.1769 0.8774 0.046 Uiso 1 1 calc R . .
C32 C 1.4763(4) 0.0166(4) 0.8459(3) 0.0443(11) Uani 1 1 d . . .
H32A H 1.5362 -0.0074 0.8664 0.053 Uiso 1 1 calc R . .
C33 C 1.3840(3) -0.0574(3) 0.8083(2) 0.0356(9) Uani 1 1 d . . .
H33A H 1.3795 -0.1314 0.8050 0.043 Uiso 1 1 calc R . .
C34 C 1.3003(3) -0.0176(3) 0.7765(2) 0.0291(8) Uani 1 1 d . . .
H34A H 1.2400 -0.0671 0.7495 0.035 Uiso 1 1 calc R . .
C35 C 1.2382(3) 0.3849(3) 0.8241(2) 0.0354(9) Uani 1 1 d . . .
H35A H 1.1942 0.4141 0.7900 0.043 Uiso 1 1 calc R . .
H35B H 1.2896 0.4449 0.8567 0.043 Uiso 1 1 calc R . .
C36 C 1.1673(3) 0.3313(3) 0.8677(2) 0.0304(8) Uani 1 1 d . . .
C37 C 1.1392(3) 0.3913(3) 0.9305(2) 0.0351(9) Uani 1 1 d . . .
H37A H 1.1680 0.4648 0.9478 0.042 Uiso 1 1 calc R . .
C38 C 1.0680(3) 0.3408(4) 0.9671(2) 0.0372(9) Uani 1 1 d . . .
H38A H 1.0456 0.3802 1.0078 0.045 Uiso 1 1 calc R . .
C39 C 1.0313(3) 0.2299(4) 0.9413(2) 0.0374(9) Uani 1 1 d . . .
H39A H 0.9848 0.1931 0.9651 0.045 Uiso 1 1 calc R . .
C40 C 1.0648(3) 0.1744(3) 0.8794(2) 0.0346(9) Uani 1 1 d . . .
H40A H 1.0411 0.0998 0.8631 0.042 Uiso 1 1 calc R . .
C41 C 1.2757(3) 0.1755(3) 0.5838(2) 0.0310(8) Uani 1 1 d . . .
H41A H 1.3502 0.1969 0.6084 0.037 Uiso 1 1 calc R . .
H41B H 1.2707 0.1970 0.5379 0.037 Uiso 1 1 calc R . .
C42 C 1.2445(3) 0.0544(3) 0.5683(2) 0.0279(8) Uani 1 1 d . . .
C43 C 1.2784(3) -0.0124(3) 0.5106(2) 0.0312(8) Uani 1 1 d . . .
H43A H 1.3156 0.0177 0.4789 0.037 Uiso 1 1 calc R . .
C44 C 1.2560(3) -0.1235(3) 0.5011(2) 0.0351(9) Uani 1 1 d . . .
H44A H 1.2786 -0.1695 0.4634 0.042 Uiso 1 1 calc R . .
C45 C 1.1993(3) -0.1655(3) 0.5487(2) 0.0337(9) Uani 1 1 d . . .
H45A H 1.1840 -0.2400 0.5441 0.040 Uiso 1 1 calc R . .
C46 C 1.1660(3) -0.0941(3) 0.6030(2) 0.0312(8) Uani 1 1 d . . .
H46A H 1.1255 -0.1227 0.6338 0.037 Uiso 1 1 calc R . .
C47 C 1.1035(3) 0.2308(3) 0.5835(2) 0.0312(8) Uani 1 1 d . . .
H47A H 1.0757 0.1573 0.5546 0.037 Uiso 1 1 calc R . .
H47B H 1.1149 0.2770 0.5502 0.037 Uiso 1 1 calc R . .
C48 C 1.0217(3) 0.2690(3) 0.6288(2) 0.0269(8) Uani 1 1 d . . .
C49 C 0.9510(3) 0.3337(3) 0.6079(2) 0.0302(8) Uani 1 1 d . . .
H49A H 0.9574 0.3608 0.5669 0.036 Uiso 1 1 calc R . .
C50 C 0.8712(3) 0.3579(3) 0.6478(2) 0.0336(9) Uani 1 1 d . . .
H50A H 0.8221 0.4000 0.6337 0.040 Uiso 1 1 calc R . .
C51 C 0.8661(3) 0.3181(3) 0.7090(2) 0.0331(9) Uani 1 1 d . . .
H51A H 0.8127 0.3323 0.7369 0.040 Uiso 1 1 calc R . .
C52 C 0.9411(3) 0.2569(3) 0.7287(2) 0.0305(8) Uani 1 1 d . . .
H52A H 0.9379 0.2320 0.7708 0.037 Uiso 1 1 calc R . .
C53 C 0.9539(3) -0.0330(3) 0.7112(2) 0.0251(8) Uani 1 1 d . . .
C54 C 0.9026(3) -0.0435(3) 0.6326(2) 0.0346(9) Uani 1 1 d . . .
H54A H 0.9555 -0.0142 0.6073 0.052 Uiso 1 1 calc R . .
H54B H 0.8437 -0.0042 0.6318 0.052 Uiso 1 1 calc R . .
H54C H 0.8763 -0.1187 0.6090 0.052 Uiso 1 1 calc R . .
O15 O 0.5276(7) -0.3679(7) 0.9814(4) 0.070(2) Uani 0.50 1 d P . .
C55 C 0.4440(8) -0.3492(11) 0.9431(6) 0.061(3) Uani 0.50 1 d P . .
C56 C 0.4289(7) -0.2428(9) 0.9343(5) 0.047(2) Uani 0.50 1 d P . .
C57 C 0.5413(9) -0.4664(7) 0.9801(5) 0.120(3) 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'
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 N4 92.49(11) . . ?
O1 Mn1 N5 89.71(11) . . ?
N4 Mn1 N5 166.33(11) . . ?
O1 Mn1 N3 80.61(10) . . ?
N4 Mn1 N3 84.98(11) . . ?
N5 Mn1 N3 82.07(11) . . ?
O1 Mn1 N6 82.05(10) . . ?
N4 Mn1 N6 85.55(11) . . ?
N5 Mn1 N6 108.11(11) . . ?
N3 Mn1 N6 159.83(11) . . ?
O1 Mn1 N2 138.72(11) . . ?
N4 Mn1 N2 114.71(11) . . ?
N5 Mn1 N2 71.19(11) . . ?
N3 Mn1 N2 129.65(11) . . ?
N6 Mn1 N2 70.52(11) . . ?
O1 Mn1 N1 146.45(10) . . ?
N4 Mn1 N1 72.82(11) . . ?
N5 Mn1 N1 98.21(11) . . ?
N3 Mn1 N1 68.42(11) . . ?
N6 Mn1 N1 125.11(11) . . ?
N2 Mn1 N1 74.08(11) . . ?
O2 Mn2 N9 90.91(11) . . ?
O2 Mn2 N12 90.30(11) . . ?
N9 Mn2 N12 166.31(11) . . ?
O2 Mn2 N8 137.49(11) . . ?
N9 Mn2 N8 115.01(11) . . ?
N12 Mn2 N8 72.29(11) . . ?
O2 Mn2 N10 83.05(11) . . ?
N9 Mn2 N10 85.28(11) . . ?
N12 Mn2 N10 81.33(11) . . ?
N8 Mn2 N10 129.61(11) . . ?
O2 Mn2 N7 148.55(11) . . ?
N9 Mn2 N7 73.34(11) . . ?
N12 Mn2 N7 99.00(11) . . ?
N8 Mn2 N7 73.73(11) . . ?
N10 Mn2 N7 68.94(11) . . ?
O2 Mn2 N11 82.08(11) . . ?
N9 Mn2 N11 84.88(11) . . ?
N12 Mn2 N11 108.79(11) . . ?
N8 Mn2 N11 68.34(10) . . ?
N10 Mn2 N11 162.01(11) . . ?
N7 Mn2 N11 122.06(11) . . ?
O3 Cl1 O4 111.9(4) . . ?
O3 Cl1 O6 107.9(3) . . ?
O4 Cl1 O6 109.0(3) . . ?
O3 Cl1 O5 109.3(3) . . ?
O4 Cl1 O5 108.1(2) . . ?
O6 Cl1 O5 110.7(2) . . ?
O7 Cl2 O10 110.04(19) . . ?
O7 Cl2 O8 109.7(3) . . ?
O10 Cl2 O8 108.7(2) . . ?
O7 Cl2 O9 109.3(2) . . ?
O10 Cl2 O9 109.83(18) . . ?
O8 Cl2 O9 109.2(2) . . ?
O11 Cl3 O14 110.0(2) . . ?
O11 Cl3 O13 108.9(2) . . ?
O14 Cl3 O13 110.1(2) . . ?
O11 Cl3 O12 109.5(2) . . ?
O14 Cl3 O12 109.4(2) . . ?
O13 Cl3 O12 108.96(18) . . ?
C53 O1 Mn1 141.4(2) . . ?
C53 O2 Mn2 140.5(2) . . ?
C9 N1 C3 109.6(3) . . ?
C9 N1 C1 109.8(3) . . ?
C3 N1 C1 111.2(3) . . ?
C9 N1 Mn1 111.3(2) . . ?
C3 N1 Mn1 105.0(2) . . ?
C1 N1 Mn1 109.8(2) . . ?
C15 N2 C21 108.2(3) . . ?
C15 N2 C2 109.3(3) . . ?
C21 N2 C2 110.8(3) . . ?
C15 N2 Mn1 109.1(2) . . ?
C21 N2 Mn1 109.3(2) . . ?
C2 N2 Mn1 110.1(2) . . ?
C4 N3 C8 118.1(3) . . ?
C4 N3 Mn1 115.2(2) . . ?
C8 N3 Mn1 126.4(3) . . ?
C10 N4 C14 118.1(3) . . ?
C10 N4 Mn1 119.4(3) . . ?
C14 N4 Mn1 122.5(3) . . ?
C20 N5 C16 117.9(3) . . ?
C20 N5 Mn1 124.5(3) . . ?
C16 N5 Mn1 117.5(2) . . ?
C26 N6 C22 117.6(3) . . ?
C26 N6 Mn1 125.0(2) . . ?
C22 N6 Mn1 116.7(2) . . ?
C35 N7 C27 110.8(3) . . ?
C35 N7 C29 109.7(3) . . ?
C27 N7 C29 110.1(3) . . ?
C35 N7 Mn2 105.7(2) . . ?
C27 N7 Mn2 109.9(2) . . ?
C29 N7 Mn2 110.6(2) . . ?
C47 N8 C41 109.0(3) . . ?
C47 N8 C28 110.4(3) . . ?
C41 N8 C28 109.4(3) . . ?
C47 N8 Mn2 105.6(2) . . ?
C41 N8 Mn2 112.5(2) . . ?
C28 N8 Mn2 109.8(2) . . ?
C30 N9 C34 118.1(3) . . ?
C30 N9 Mn2 120.3(3) . . ?
C34 N9 Mn2 121.5(3) . . ?
C40 N10 C36 118.4(3) . . ?
C40 N10 Mn2 125.4(3) . . ?
C36 N10 Mn2 115.4(2) . . ?
C42 N11 C46 117.5(3) . . ?
C42 N11 Mn2 116.5(2) . . ?
C46 N11 Mn2 125.2(3) . . ?
C52 N12 C48 117.5(3) . . ?
C52 N12 Mn2 126.6(3) . . ?
C48 N12 Mn2 115.5(2) . . ?
N1 C1 C2 111.2(3) . . ?
N2 C2 C1 111.8(3) . . ?
N1 C3 C4 109.5(3) . . ?
N3 C4 C5 122.1(4) . . ?
N3 C4 C3 115.9(3) . . ?
C5 C4 C3 122.0(3) . . ?
C6 C5 C4 119.2(4) . . ?
C7 C6 C5 119.1(4) . . ?
C6 C7 C8 119.1(4) . . ?
N3 C8 C7 122.4(4) . . ?
N1 C9 C10 114.3(3) . . ?
N4 C10 C11 121.9(4) . . ?
N4 C10 C9 118.3(3) . . ?
C11 C10 C9 119.7(4) . . ?
C12 C11 C10 118.9(4) . . ?
C13 C12 C11 120.1(4) . . ?
C12 C13 C14 118.0(4) . . ?
N4 C14 C13 122.9(4) . . ?
N2 C15 C16 111.8(3) . . ?
N5 C16 C17 121.7(3) . . ?
N5 C16 C15 116.8(3) . . ?
C17 C16 C15 121.4(3) . . ?
C18 C17 C16 119.3(4) . . ?
C19 C18 C17 119.0(4) . . ?
C18 C19 C20 119.1(4) . . ?
N5 C20 C19 122.9(4) . . ?
N2 C21 C22 111.1(3) . . ?
N6 C22 C23 122.1(4) . . ?
N6 C22 C21 116.2(3) . . ?
C23 C22 C21 121.7(3) . . ?
C24 C23 C22 119.7(4) . . ?
C23 C24 C25 118.8(4) . . ?
C24 C25 C26 118.9(4) . . ?
N6 C26 C25 122.9(4) . . ?
N7 C27 C28 110.5(3) . . ?
N8 C28 C27 110.9(3) . . ?
N7 C29 C30 114.1(3) . . ?
N9 C30 C31 121.6(4) . . ?
N9 C30 C29 117.9(3) . . ?
C31 C30 C29 120.2(4) . . ?
C32 C31 C30 119.5(4) . . ?
C31 C32 C33 119.0(4) . . ?
C34 C33 C32 117.8(4) . . ?
N9 C34 C33 123.9(4) . . ?
N7 C35 C36 111.3(3) . . ?
N10 C36 C37 121.8(4) . . ?
N10 C36 C35 117.1(3) . . ?
C37 C36 C35 121.0(4) . . ?
C38 C37 C36 119.7(4) . . ?
C39 C38 C37 118.0(4) . . ?
C38 C39 C40 119.2(4) . . ?
N10 C40 C39 122.7(4) . . ?
N8 C41 C42 112.6(3) . . ?
N11 C42 C43 122.3(4) . . ?
N11 C42 C41 117.3(3) . . ?
C43 C42 C41 120.3(3) . . ?
C44 C43 C42 119.1(4) . . ?
C43 C44 C45 118.9(4) . . ?
C46 C45 C44 118.3(4) . . ?
N11 C46 C45 123.7(4) . . ?
N8 C47 C48 111.7(3) . . ?
N12 C48 C49 122.1(3) . . ?
N12 C48 C47 115.5(3) . . ?
C49 C48 C47 122.3(3) . . ?
C50 C49 C48 119.9(4) . . ?
C49 C50 C51 118.2(3) . . ?
C50 C51 C52 119.3(4) . . ?
N12 C52 C51 122.9(4) . . ?
O1 C53 O2 122.3(3) . . ?
O1 C53 C54 119.1(3) . . ?
O2 C53 C54 118.6(3) . . ?
C55 O15 C57 120.9(11) . . ?
O15 C55 C56 124.4(10) . . ?
O15 C57 C57 115.4(11) . 2_647 ?
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 2.149(3) . ?
Mn1 N4 2.287(3) . ?
Mn1 N5 2.337(3) . ?
Mn1 N3 2.394(3) . ?
Mn1 N6 2.398(3) . ?
Mn1 N2 2.404(3) . ?
Mn1 N1 2.409(3) . ?
Mn2 O2 2.129(3) . ?
Mn2 N9 2.252(3) . ?
Mn2 N12 2.344(3) . ?
Mn2 N8 2.388(3) . ?
Mn2 N10 2.389(3) . ?
Mn2 N7 2.433(3) . ?
Mn2 N11 2.466(3) . ?
Cl1 O3 1.403(4) . ?
Cl1 O4 1.407(4) . ?
Cl1 O6 1.422(3) . ?
Cl1 O5 1.426(3) . ?
Cl2 O7 1.426(3) . ?
Cl2 O10 1.431(3) . ?
Cl2 O8 1.431(3) . ?
Cl2 O9 1.437(3) . ?
Cl3 O11 1.429(3) . ?
Cl3 O14 1.429(3) . ?
Cl3 O13 1.432(3) . ?
Cl3 O12 1.439(3) . ?
O1 C53 1.255(4) . ?
O2 C53 1.258(4) . ?
N1 C9 1.477(5) . ?
N1 C3 1.483(5) . ?
N1 C1 1.487(5) . ?
N2 C15 1.471(5) . ?
N2 C21 1.477(5) . ?
N2 C2 1.490(5) . ?
N3 C4 1.350(5) . ?
N3 C8 1.353(5) . ?
N4 C10 1.339(5) . ?
N4 C14 1.345(5) . ?
N5 C20 1.348(5) . ?
N5 C16 1.357(5) . ?
N6 C26 1.343(5) . ?
N6 C22 1.347(5) . ?
N7 C35 1.480(5) . ?
N7 C27 1.481(5) . ?
N7 C29 1.484(5) . ?
N8 C47 1.468(5) . ?
N8 C41 1.472(5) . ?
N8 C28 1.485(5) . ?
N9 C30 1.344(5) . ?
N9 C34 1.345(5) . ?
N10 C40 1.342(5) . ?
N10 C36 1.345(5) . ?
N11 C42 1.338(5) . ?
N11 C46 1.343(5) . ?
N12 C52 1.347(5) . ?
N12 C48 1.349(5) . ?
C1 C2 1.503(5) . ?
C3 C4 1.509(5) . ?
C4 C5 1.385(5) . ?
C5 C6 1.383(6) . ?
C6 C7 1.377(6) . ?
C7 C8 1.381(5) . ?
C9 C10 1.509(5) . ?
C10 C11 1.391(6) . ?
C11 C12 1.373(7) . ?
C12 C13 1.364(7) . ?
C13 C14 1.390(6) . ?
C15 C16 1.500(5) . ?
C16 C17 1.387(5) . ?
C17 C18 1.387(5) . ?
C18 C19 1.377(6) . ?
C19 C20 1.378(6) . ?
C21 C22 1.502(5) . ?
C22 C23 1.384(5) . ?
C23 C24 1.367(6) . ?
C24 C25 1.380(6) . ?
C25 C26 1.382(5) . ?
C27 C28 1.513(6) . ?
C29 C30 1.520(5) . ?
C30 C31 1.388(5) . ?
C31 C32 1.382(6) . ?
C32 C33 1.395(6) . ?
C33 C34 1.369(5) . ?
C35 C36 1.501(5) . ?
C36 C37 1.391(6) . ?
C37 C38 1.390(6) . ?
C38 C39 1.387(6) . ?
C39 C40 1.388(6) . ?
C41 C42 1.499(5) . ?
C42 C43 1.396(5) . ?
C43 C44 1.380(6) . ?
C44 C45 1.383(6) . ?
C45 C46 1.379(6) . ?
C47 C48 1.506(5) . ?
C48 C49 1.384(5) . ?
C49 C50 1.378(6) . ?
C50 C51 1.379(6) . ?
C51 C52 1.382(5) . ?
C53 C54 1.518(5) . ?
O15 C55 1.286(13) . ?
O15 C57 1.295(11) . ?
C55 C56 1.446(16) . ?
C57 C57 1.634(16) 2_647 ?
