#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:46:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179127 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/89/4308938.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_4308938
loop_
_publ_author_name
'Tianlu Sheng'
'Sebastian Dechert'
'Isabella Hyla-Kryspin'
'Rainer F. Winter'
'Franc Meyer'
_publ_contact_author_address
; Institut für Anorganische Chemie
  Georg August Universität Göttingen
  Tammannstraße 4
  D-37077 Göttingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_section_title
;
Redox Site Confinement in Highly Unsymmetric Dimanganese Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3863
_journal_page_last               3874
_journal_paper_doi               10.1021/ic0503683
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C30 H35 Mn2 N7 O4 +, Cl O4 -'
_chemical_formula_sum            'C30 H35 Cl Mn2 N7 O8'
_chemical_formula_weight         766.98
_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                93.082(3)
_cell_angle_beta                 94.497(3)
_cell_angle_gamma                107.938(3)
_cell_formula_units_Z            4
_cell_length_a                   12.4810(4)
_cell_length_b                   16.1969(6)
_cell_length_c                   17.3766(6)
_cell_measurement_reflns_used    68793
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      1.70
_cell_volume                     3320.4(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68793
_diffrn_reflns_theta_full        24.82
_diffrn_reflns_theta_max         24.82
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         11395
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0320
_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)+(0.0294P)²+4.0369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                10139
_reflns_number_total             11395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0503683si20050310_082735_1.cif
_cod_data_source_block           6
_cod_database_code               4308938
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 0.65437(3) 0.51220(2) 0.64718(2) 0.01898(8) Uani 1 1 d . . .
Mn2 Mn 0.39548(3) 0.58534(2) 0.750485(19) 0.01777(8) Uani 1 1 d . . .
Mn11 Mn 0.86750(3) 1.11281(2) 0.495532(19) 0.01645(8) Uani 1 1 d . . .
Mn12 Mn 0.87425(3) 1.09764(2) 0.737006(19) 0.01689(8) Uani 1 1 d . . .
Cl1 Cl 0.82080(5) 0.63873(3) 0.99949(3) 0.02237(12) Uani 1 1 d . . .
Cl2 Cl 0.60349(6) 0.94415(5) 1.15788(4) 0.03966(16) Uani 1 1 d D . .
N1 N 0.57141(15) 0.59704(12) 0.61932(11) 0.0194(4) Uani 1 1 d . . .
N2 N 0.50818(15) 0.63303(12) 0.66252(11) 0.0192(4) Uani 1 1 d . . .
N3 N 0.32461(16) 0.68845(11) 0.69004(11) 0.0200(4) Uani 1 1 d . . .
N4 N 0.24148(16) 0.59497(12) 0.81408(11) 0.0227(4) Uani 1 1 d . . .
N5 N 0.24721(16) 0.50292(12) 0.66729(11) 0.0203(4) Uani 1 1 d . . .
N6 N 0.61688(17) 0.80109(13) 0.90724(12) 0.0272(4) Uani 1 1 d . . .
N7 N 0.47889(16) 0.39789(12) 0.89004(11) 0.0216(4) Uani 1 1 d . . .
N11 N 0.99791(15) 1.14474(11) 0.57919(10) 0.0172(4) Uani 1 1 d . . .
N12 N 0.99904(15) 1.14172(11) 0.65742(10) 0.0172(4) Uani 1 1 d . . .
N13 N 1.04639(15) 1.10017(11) 0.80601(10) 0.0173(4) Uani 1 1 d . . .
N14 N 0.84149(16) 1.08542(12) 0.86451(11) 0.0222(4) Uani 1 1 d . . .
N15 N 0.86517(15) 0.95426(12) 0.73502(10) 0.0184(4) Uani 1 1 d . . .
N16 N 0.82365(18) 1.31785(13) 0.85676(12) 0.0289(5) Uani 1 1 d . . .
N17 N 0.54221(16) 1.08025(12) 0.64026(11) 0.0233(4) Uani 1 1 d . . .
O1 O 0.71340(16) 0.56830(12) 0.81221(10) 0.0351(4) Uani 1 1 d . . .
O2 O 0.47417(16) 0.35291(11) 0.67371(11) 0.0365(4) Uani 1 1 d . . .
O3 O 0.49026(15) 0.68429(11) 0.83950(10) 0.0320(4) Uani 1 1 d . . .
O4 O 0.41069(14) 0.47795(10) 0.80803(9) 0.0244(4) Uani 1 1 d . . .
O5 O 0.70309(15) 0.63085(13) 0.98581(11) 0.0347(4) Uani 1 1 d . . .
O6 O 0.88606(16) 0.70512(12) 0.95495(12) 0.0401(5) Uani 1 1 d . . .
O7 O 0.83748(16) 0.55689(11) 0.97818(10) 0.0325(4) Uani 1 1 d . . .
O8 O 0.85735(16) 0.66271(12) 1.08104(10) 0.0364(4) Uani 1 1 d . . .
O11 O 0.73950(17) 1.22800(12) 0.54359(12) 0.0404(5) Uani 1 1 d . . .
O12 O 0.70665(14) 0.95624(10) 0.54550(10) 0.0281(4) Uani 1 1 d . . .
O13 O 0.86959(15) 1.23429(10) 0.76351(10) 0.0289(4) Uani 1 1 d . . .
O14 O 0.69980(13) 1.06015(10) 0.69916(9) 0.0225(3) Uani 1 1 d . . .
O15A O 0.5525(3) 0.9879(2) 1.1011(2) 0.0653(9) Uani 0.773(3) 1 d P A 1
O16A O 0.6689(3) 1.0081(5) 1.2127(3) 0.157(3) Uani 0.773(3) 1 d P A 1
O17A O 0.5102(3) 0.8804(3) 1.1831(3) 0.0900(14) Uani 0.773(3) 1 d P A 1
O15B O 0.6357(9) 0.9173(7) 1.2289(5) 0.0653(9) Uani 0.227(3) 1 d PD A 2
O16B O 0.4887(7) 0.8999(7) 1.1369(7) 0.157(3) Uani 0.227(3) 1 d PD A 2
O17B O 0.6190(9) 1.0335(5) 1.1668(7) 0.0900(14) Uani 0.227(3) 1 d PD A 2
O18 O 0.67453(17) 0.90817(15) 1.11606(13) 0.0476(5) Uani 1 1 d . A .
C1 C 0.54681(19) 0.70956(15) 0.55818(14) 0.0239(5) Uani 1 1 d . . .
H1 H 0.5503 0.7509 0.5225 0.080 Uiso 1 1 calc R . .
C2 C 0.59472(19) 0.64227(15) 0.55612(13) 0.0220(5) Uani 1 1 d . . .
C3 C 0.49304(18) 0.70087(14) 0.62524(13) 0.0211(5) Uani 1 1 d . . .
C4 C 0.6582(2) 0.60846(16) 0.49863(14) 0.0266(5) Uani 1 1 d . . .
H4A H 0.7112 0.6566 0.4769 0.080 Uiso 1 1 calc R . .
H4B H 0.6059 0.5725 0.4567 0.080 Uiso 1 1 calc R . .
C5 C 0.72073(19) 0.55542(15) 0.54077(13) 0.0241(5) Uani 1 1 d . . .
C6 C 0.80699(19) 0.58634(16) 0.60359(14) 0.0252(5) Uani 1 1 d . . .
H6 H 0.8462 0.6444 0.6193 0.080 Uiso 1 1 calc R . .
C7 C 0.8226(2) 0.51246(17) 0.63822(15) 0.0286(5) Uani 1 1 d . . .
H7 H 0.8735 0.5140 0.6808 0.080 Uiso 1 1 calc R . .
C8 C 0.7475(2) 0.43667(17) 0.59681(15) 0.0307(6) Uani 1 1 d . . .
H8 H 0.7401 0.3795 0.6072 0.080 Uiso 1 1 calc R . .
C9 C 0.6848(2) 0.46363(16) 0.53596(15) 0.0290(5) Uani 1 1 d . . .
H9 H 0.6299 0.4269 0.4995 0.080 Uiso 1 1 calc R . .
C10 C 0.4246(2) 0.75132(14) 0.66156(14) 0.0244(5) Uani 1 1 d . . .
H10A H 0.4700 0.7908 0.7043 0.080 Uiso 1 1 calc R . .
H10B H 0.4001 0.7854 0.6237 0.080 Uiso 1 1 calc R . .
C11 C 0.2744(2) 0.72806(15) 0.75008(14) 0.0273(5) Uani 1 1 d . . .
H11A H 0.2309 0.7619 0.7262 0.080 Uiso 1 1 calc R . .
H11B H 0.3341 0.7670 0.7862 0.080 Uiso 1 1 calc R . .
C12 C 0.1987(2) 0.65842(15) 0.79294(14) 0.0243(5) Uani 1 1 d . . .
C13 C 0.0926(2) 0.65934(18) 0.81016(16) 0.0340(6) Uani 1 1 d . . .
H13 H 0.0647 0.7033 0.7941 0.080 Uiso 1 1 calc R . .
C14 C 0.0282(2) 0.5943(2) 0.85160(16) 0.0391(7) Uani 1 1 d . . .
H14 H -0.0430 0.5940 0.8641 0.080 Uiso 1 1 calc R . .
C15 C 0.0728(2) 0.53009(18) 0.87375(16) 0.0356(6) Uani 1 1 d . . .
H15 H 0.0320 0.4857 0.9019 0.080 Uiso 1 1 calc R . .
C16 C 0.1783(2) 0.53242(16) 0.85372(14) 0.0279(5) Uani 1 1 d . . .
H16 H 0.2070 0.4884 0.8685 0.080 Uiso 1 1 calc R . .
C17 C 0.24063(19) 0.64323(14) 0.62434(14) 0.0224(5) Uani 1 1 d . . .
H17A H 0.2777 0.6508 0.5770 0.080 Uiso 1 1 calc R . .
H17B H 0.1820 0.6710 0.6200 0.080 Uiso 1 1 calc R . .
C18 C 0.18524(19) 0.54667(14) 0.63045(13) 0.0199(5) Uani 1 1 d . . .
C19 C 0.0771(2) 0.50522(15) 0.59541(14) 0.0252(5) Uani 1 1 d . . .
H19 H 0.0361 0.5369 0.5702 0.080 Uiso 1 1 calc R . .
C20 C 0.0303(2) 0.41616(16) 0.59817(15) 0.0292(5) Uani 1 1 d . . .
H20 H -0.0424 0.3873 0.5750 0.080 Uiso 1 1 calc R . .
C21 C 0.0931(2) 0.37078(15) 0.63577(15) 0.0280(5) Uani 1 1 d . . .
H21 H 0.0637 0.3109 0.6384 0.080 Uiso 1 1 calc R . .
C22 C 0.2005(2) 0.41630(14) 0.66933(14) 0.0240(5) Uani 1 1 d . . .
H22 H 0.2427 0.3857 0.6946 0.080 Uiso 1 1 calc R . .
C23 C 0.68555(19) 0.54638(14) 0.74666(14) 0.0232(5) Uani 1 1 d . . .
C24 C 0.5416(2) 0.41886(15) 0.66378(14) 0.0243(5) Uani 1 1 d . . .
C25 C 0.5893(2) 0.72536(15) 0.86651(13) 0.0239(5) Uani 1 1 d . . .
H25 H 0.6462 0.7013 0.8574 0.080 Uiso 1 1 calc R . .
C26 C 0.7344(2) 0.84792(17) 0.93554(17) 0.0361(6) Uani 1 1 d . . .
H26A H 0.7802 0.8108 0.9275 0.080 Uiso 1 1 calc R . .
H26B H 0.7393 0.8648 0.9898 0.080 Uiso 1 1 calc R . .
H26C H 0.7610 0.8989 0.9079 0.080 Uiso 1 1 calc R . .
C27 C 0.5320(3) 0.8429(2) 0.9231(2) 0.0541(9) Uani 1 1 d . . .
H27A H 0.5328 0.8855 0.8867 0.080 Uiso 1 1 calc R . .
H27B H 0.5488 0.8708 0.9747 0.080 Uiso 1 1 calc R . .
H27C H 0.4586 0.7998 0.9183 0.080 Uiso 1 1 calc R . .
C28 C 0.47745(19) 0.47231(14) 0.86356(13) 0.0218(5) Uani 1 1 d . . .
H28 H 0.5289 0.5235 0.8875 0.080 Uiso 1 1 calc R . .
C29 C 0.5538(2) 0.39604(18) 0.95833(15) 0.0324(6) Uani 1 1 d . . .
H29A H 0.6046 0.4536 0.9730 0.080 Uiso 1 1 calc R . .
H29B H 0.5967 0.3576 0.9467 0.080 Uiso 1 1 calc R . .
H29C H 0.5095 0.3756 1.0002 0.080 Uiso 1 1 calc R . .
C30 C 0.3998(2) 0.31492(15) 0.85599(15) 0.0297(5) Uani 1 1 d . . .
H30A H 0.3473 0.2902 0.8925 0.080 Uiso 1 1 calc R . .
H30B H 0.4410 0.2757 0.8433 0.080 Uiso 1 1 calc R . .
H30C H 0.3591 0.3244 0.8098 0.080 Uiso 1 1 calc R . .
C101 C 1.17953(18) 1.18529(13) 0.62897(13) 0.0198(5) Uani 1 1 d . . .
H101 H 1.2582 1.2035 0.6337 0.080 Uiso 1 1 calc R . .
C102 C 1.10579(18) 1.17081(13) 0.56122(13) 0.0183(4) Uani 1 1 d . . .
C103 C 1.10868(18) 1.16630(13) 0.68747(13) 0.0187(4) Uani 1 1 d . . .
C104 C 1.12422(19) 1.17773(15) 0.47700(14) 0.0237(5) Uani 1 1 d . . .
H10C H 1.1596 1.2381 0.4676 0.080 Uiso 1 1 calc R . .
H10D H 1.1738 1.1448 0.4627 0.080 Uiso 1 1 calc R . .
C105 C 1.01157(19) 1.14218(14) 0.42953(13) 0.0198(5) Uani 1 1 d . . .
C106 C 0.94881(19) 1.05244(15) 0.41510(13) 0.0220(5) Uani 1 1 d . . .
H106 H 0.9757 1.0060 0.4245 0.080 Uiso 1 1 calc R . .
C107 C 0.8374(2) 1.04619(16) 0.38364(13) 0.0250(5) Uani 1 1 d . . .
H107 H 0.7786 0.9949 0.3694 0.080 Uiso 1 1 calc R . .
C108 C 0.8318(2) 1.13143(16) 0.37778(14) 0.0269(5) Uani 1 1 d . . .
H108 H 0.7687 1.1460 0.3591 0.080 Uiso 1 1 calc R . .
C109 C 0.9405(2) 1.19143(15) 0.40577(14) 0.0248(5) Uani 1 1 d . . .
H109 H 0.9607 1.2518 0.4079 0.080 Uiso 1 1 calc R . .
C110 C 1.13427(18) 1.17154(14) 0.77387(13) 0.0202(5) Uani 1 1 d . . .
H11C H 1.2086 1.1657 0.7865 0.080 Uiso 1 1 calc R . .
H11D H 1.1343 1.2276 0.7966 0.080 Uiso 1 1 calc R . .
C111 C 1.04626(19) 1.11568(15) 0.89038(13) 0.0222(5) Uani 1 1 d . . .
H11E H 1.0879 1.1763 0.9059 0.080 Uiso 1 1 calc R . .
H11F H 1.0859 1.0804 0.9163 0.080 Uiso 1 1 calc R . .
C112 C 0.92938(19) 1.09524(14) 0.91749(13) 0.0201(5) Uani 1 1 d . . .
C113 C 0.9168(2) 1.09403(16) 0.99621(14) 0.0276(5) Uani 1 1 d . . .
H113 H 0.9788 1.1001 1.0319 0.080 Uiso 1 1 calc R . .
C114 C 0.8112(2) 1.08375(17) 1.02084(15) 0.0316(6) Uani 1 1 d . . .
H114 H 0.8013 1.0831 1.0733 0.080 Uiso 1 1 calc R . .
C115 C 0.7199(2) 1.07434(16) 0.96618(15) 0.0293(5) Uani 1 1 d . . .
H115 H 0.6481 1.0677 0.9813 0.080 Uiso 1 1 calc R . .
C116 C 0.7385(2) 1.07504(16) 0.88908(14) 0.0259(5) Uani 1 1 d . . .
H116 H 0.6774 1.0681 0.8523 0.080 Uiso 1 1 calc R . .
C117 C 1.06409(18) 1.01589(14) 0.78455(13) 0.0192(5) Uani 1 1 d . . .
H11G H 1.1127 1.0037 0.8258 0.080 Uiso 1 1 calc R . .
H11H H 1.1034 1.0214 0.7382 0.080 Uiso 1 1 calc R . .
C118 C 0.95702(18) 0.93971(14) 0.77006(12) 0.0176(4) Uani 1 1 d . . .
C119 C 0.9571(2) 0.85669(14) 0.78636(14) 0.0231(5) Uani 1 1 d . . .
H119 H 1.0207 0.8486 0.8122 0.080 Uiso 1 1 calc R . .
C120 C 0.8616(2) 0.78610(15) 0.76385(15) 0.0270(5) Uani 1 1 d . . .
H120 H 0.8601 0.7301 0.7745 0.080 Uiso 1 1 calc R . .
C121 C 0.7682(2) 0.80067(15) 0.72513(14) 0.0254(5) Uani 1 1 d . . .
H121 H 0.7039 0.7544 0.7076 0.080 Uiso 1 1 calc R . .
C122 C 0.77303(19) 0.88543(15) 0.71319(13) 0.0223(5) Uani 1 1 d . . .
H122 H 0.7095 0.8952 0.6889 0.080 Uiso 1 1 calc R . .
C123 C 0.7929(2) 1.18200(15) 0.52862(14) 0.0243(5) Uani 1 1 d . . .
C124 C 0.77393(18) 1.02002(14) 0.53059(12) 0.0192(5) Uani 1 1 d . . .
C125 C 0.8844(2) 1.27068(15) 0.82996(16) 0.0287(5) Uani 1 1 d . . .
H125 H 0.9427 1.2643 0.8635 0.080 Uiso 1 1 calc R . .
C126 C 0.7311(3) 1.3308(2) 0.80776(19) 0.0559(9) Uani 1 1 d . . .
H12A H 0.7452 1.3262 0.7544 0.080 Uiso 1 1 calc R . .
H12B H 0.7255 1.3876 0.8209 0.080 Uiso 1 1 calc R . .
H12C H 0.6615 1.2873 0.8156 0.080 Uiso 1 1 calc R . .
C127 C 0.8378(2) 1.34744(18) 0.93877(16) 0.0370(6) Uani 1 1 d . . .
H12D H 0.7743 1.3136 0.9634 0.080 Uiso 1 1 calc R . .
H12E H 0.8423 1.4077 0.9442 0.080 Uiso 1 1 calc R . .
H12F H 0.9061 1.3405 0.9627 0.080 Uiso 1 1 calc R . .
C128 C 0.64464(19) 1.10840(15) 0.67613(14) 0.0234(5) Uani 1 1 d . . .
H128 H 0.6787 1.1683 0.6851 0.080 Uiso 1 1 calc R . .
C129 C 0.4803(2) 1.14055(18) 0.62029(19) 0.0434(7) Uani 1 1 d . . .
H12G H 0.4197 1.1339 0.6526 0.080 Uiso 1 1 calc R . .
H12H H 0.4497 1.1282 0.5670 0.080 Uiso 1 1 calc R . .
H12I H 0.5307 1.1992 0.6282 0.080 Uiso 1 1 calc R . .
C130 C 0.4817(2) 0.98754(16) 0.62693(17) 0.0330(6) Uani 1 1 d . . .
H13A H 0.5350 0.9556 0.6275 0.080 Uiso 1 1 calc R . .
H13B H 0.4374 0.9760 0.5775 0.080 Uiso 1 1 calc R . .
H13C H 0.4327 0.9698 0.6670 0.080 Uiso 1 1 calc R . .
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
C23 Mn1 C24 92.77(11) . . ?
C23 Mn1 N1 96.88(9) . . ?
C24 Mn1 N1 101.87(9) . . ?
C23 Mn1 C7 91.29(10) . . ?
C24 Mn1 C7 124.09(10) . . ?
N1 Mn1 C7 132.85(9) . . ?
C23 Mn1 C8 118.32(11) . . ?
C24 Mn1 C8 93.09(10) . . ?
N1 Mn1 C8 141.02(9) . . ?
C7 Mn1 C8 38.84(10) . . ?
C23 Mn1 C6 100.66(10) . . ?
C24 Mn1 C6 158.04(10) . . ?
N1 Mn1 C6 93.74(8) . . ?
C7 Mn1 C6 39.20(10) . . ?
C8 Mn1 C6 65.26(10) . . ?
C23 Mn1 C5 137.18(10) . . ?
C24 Mn1 C5 130.02(10) . . ?
N1 Mn1 C5 77.89(8) . . ?
C7 Mn1 C5 65.35(10) . . ?
C8 Mn1 C5 65.15(10) . . ?
C6 Mn1 C5 38.81(9) . . ?
C23 Mn1 C9 155.83(10) . . ?
C24 Mn1 C9 96.52(10) . . ?
N1 Mn1 C9 102.93(9) . . ?
C7 Mn1 C9 65.06(10) . . ?
C8 Mn1 C9 39.07(10) . . ?
C6 Mn1 C9 64.65(9) . . ?
C5 Mn1 C9 38.27(9) . . ?
O4 Mn2 O3 96.77(7) . . ?
O4 Mn2 N2 118.38(7) . . ?
O3 Mn2 N2 94.91(7) . . ?
O4 Mn2 N5 93.42(6) . . ?
O3 Mn2 N5 159.28(7) . . ?
N2 Mn2 N5 96.04(7) . . ?
O4 Mn2 N4 93.98(7) . . ?
O3 Mn2 N4 83.14(7) . . ?
N2 Mn2 N4 147.52(7) . . ?
N5 Mn2 N4 78.18(7) . . ?
O4 Mn2 N3 164.10(7) . . ?
O3 Mn2 N3 90.12(7) . . ?
N2 Mn2 N3 75.04(7) . . ?
N5 Mn2 N3 75.85(6) . . ?
N4 Mn2 N3 72.55(6) . . ?
C123 Mn11 C124 93.08(10) . . ?
C123 Mn11 N11 99.47(9) . . ?
C124 Mn11 N11 101.29(9) . . ?
C123 Mn11 C108 93.04(10) . . ?
C124 Mn11 C108 115.63(10) . . ?
N11 Mn11 C108 140.24(9) . . ?
C123 Mn11 C107 124.75(10) . . ?
C124 Mn11 C107 89.51(10) . . ?
N11 Mn11 C107 133.96(8) . . ?
C108 Mn11 C107 38.94(9) . . ?
C123 Mn11 C109 95.57(10) . . ?
C124 Mn11 C109 153.78(10) . . ?
N11 Mn11 C109 101.62(9) . . ?
C108 Mn11 C109 39.29(9) . . ?
C107 Mn11 C109 65.29(9) . . ?
C123 Mn11 C106 157.64(10) . . ?
C124 Mn11 C106 100.71(9) . . ?
N11 Mn11 C106 95.02(8) . . ?
C108 Mn11 C106 65.16(9) . . ?
C107 Mn11 C106 38.97(9) . . ?
C109 Mn11 C106 64.69(9) . . ?
C123 Mn11 C105 129.13(10) . . ?
C124 Mn11 C105 137.63(9) . . ?
N11 Mn11 C105 77.79(8) . . ?
C108 Mn11 C105 65.27(9) . . ?
C107 Mn11 C105 65.15(9) . . ?
C109 Mn11 C105 38.50(8) . . ?
C106 Mn11 C105 38.56(9) . . ?
O14 Mn12 N12 120.80(7) . . ?
O14 Mn12 O13 88.53(6) . . ?
N12 Mn12 O13 91.33(7) . . ?
O14 Mn12 N15 89.93(6) . . ?
N12 Mn12 N15 99.70(7) . . ?
O13 Mn12 N15 167.97(7) . . ?
O14 Mn12 N14 92.76(7) . . ?
N12 Mn12 N14 145.85(7) . . ?
O13 Mn12 N14 82.81(7) . . ?
N15 Mn12 N14 85.35(7) . . ?
O14 Mn12 N13 160.45(6) . . ?
N12 Mn12 N13 75.52(7) . . ?
O13 Mn12 N13 102.58(6) . . ?
N15 Mn12 N13 75.84(6) . . ?
N14 Mn12 N13 73.06(7) . . ?
O5 Cl1 O7 109.79(11) . . ?
O5 Cl1 O6 109.75(12) . . ?
O7 Cl1 O6 109.89(11) . . ?
O5 Cl1 O8 109.00(11) . . ?
O7 Cl1 O8 109.19(11) . . ?
O6 Cl1 O8 109.19(12) . . ?
O16A Cl2 O16B 138.1(6) . . ?
O16A Cl2 O17B 48.7(4) . . ?
O16B Cl2 O17B 108.9(3) . . ?
O16A Cl2 O15B 62.9(5) . . ?
O16B Cl2 O15B 108.8(3) . . ?
O17B Cl2 O15B 108.7(3) . . ?
O16A Cl2 O17A 117.0(4) . . ?
O16B Cl2 O17A 38.6(5) . . ?
O17B Cl2 O17A 123.4(5) . . ?
O15B Cl2 O17A 70.2(4) . . ?
O16A Cl2 O18 109.59(19) . . ?
O16B Cl2 O18 112.0(6) . . ?
O17B Cl2 O18 123.0(5) . . ?
O15B Cl2 O18 93.9(5) . . ?
O17A Cl2 O18 113.3(2) . . ?
O16A Cl2 O15A 106.5(4) . . ?
O16B Cl2 O15A 67.4(5) . . ?
O17B Cl2 O15A 57.9(5) . . ?
O15B Cl2 O15A 160.8(5) . . ?
O17A Cl2 O15A 104.3(2) . . ?
O18 Cl2 O15A 105.01(17) . . ?
C2 N1 N2 108.37(18) . . ?
C2 N1 Mn1 120.12(15) . . ?
N2 N1 Mn1 130.01(14) . . ?
C3 N2 N1 107.33(18) . . ?
C3 N2 Mn2 116.33(14) . . ?
N1 N2 Mn2 133.46(14) . . ?
C11 N3 C17 112.34(18) . . ?
C11 N3 C10 113.17(18) . . ?
C17 N3 C10 110.35(18) . . ?
C11 N3 Mn2 106.46(13) . . ?
C17 N3 Mn2 108.93(12) . . ?
C10 N3 Mn2 105.19(13) . . ?
C16 N4 C12 117.8(2) . . ?
C16 N4 Mn2 124.84(15) . . ?
C12 N4 Mn2 115.33(15) . . ?
C22 N5 C18 117.89(19) . . ?
C22 N5 Mn2 123.66(15) . . ?
C18 N5 Mn2 115.66(14) . . ?
C25 N6 C27 121.3(2) . . ?
C25 N6 C26 121.1(2) . . ?
C27 N6 C26 117.5(2) . . ?
C28 N7 C29 120.9(2) . . ?
C28 N7 C30 121.4(2) . . ?
C29 N7 C30 117.57(19) . . ?
C102 N11 N12 108.49(17) . . ?
C102 N11 Mn11 120.82(15) . . ?
N12 N11 Mn11 130.63(14) . . ?
C103 N12 N11 107.49(18) . . ?
C103 N12 Mn12 116.48(14) . . ?
N11 N12 Mn12 135.71(14) . . ?
C111 N13 C117 112.06(17) . . ?
C111 N13 C110 111.96(17) . . ?
C117 N13 C110 109.00(17) . . ?
C111 N13 Mn12 112.47(13) . . ?
C117 N13 Mn12 106.63(12) . . ?
C110 N13 Mn12 104.30(12) . . ?
C112 N14 C116 118.5(2) . . ?
C112 N14 Mn12 118.74(15) . . ?
C116 N14 Mn12 122.57(15) . . ?
C122 N15 C118 118.22(19) . . ?
C122 N15 Mn12 126.18(15) . . ?
C118 N15 Mn12 114.80(14) . . ?
C125 N16 C126 120.7(2) . . ?
C125 N16 C127 120.3(2) . . ?
C126 N16 C127 118.4(2) . . ?
C128 N17 C130 121.0(2) . . ?
C128 N17 C129 121.1(2) . . ?
C130 N17 C129 117.6(2) . . ?
C25 O3 Mn2 141.76(16) . . ?
C28 O4 Mn2 131.68(15) . . ?
C125 O13 Mn12 123.77(16) . . ?
C128 O14 Mn12 127.08(15) . . ?
C3 C1 C2 104.3(2) . . ?
N1 C2 C1 109.6(2) . . ?
N1 C2 C4 116.1(2) . . ?
C1 C2 C4 134.2(2) . . ?
N2 C3 C1 110.4(2) . . ?
N2 C3 C10 117.6(2) . . ?
C1 C3 C10 132.1(2) . . ?
C2 C4 C5 107.71(19) . . ?
C9 C5 C6 108.0(2) . . ?
C9 C5 C4 124.0(2) . . ?
C6 C5 C4 126.5(2) . . ?
C9 C5 Mn1 71.02(14) . . ?
C6 C5 Mn1 70.08(13) . . ?
C4 C5 Mn1 113.75(15) . . ?
C5 C6 C7 107.8(2) . . ?
C5 C6 Mn1 71.11(13) . . ?
C7 C6 Mn1 69.68(13) . . ?
C8 C7 C6 108.2(2) . . ?
C8 C7 Mn1 71.09(14) . . ?
C6 C7 Mn1 71.11(13) . . ?
C7 C8 C9 107.7(2) . . ?
C7 C8 Mn1 70.07(14) . . ?
C9 C8 Mn1 71.34(14) . . ?
C5 C9 C8 108.3(2) . . ?
C5 C9 Mn1 70.70(13) . . ?
C8 C9 Mn1 69.59(14) . . ?
N3 C10 C3 108.29(17) . . ?
N3 C11 C12 110.22(18) . . ?
N4 C12 C13 122.0(2) . . ?
N4 C12 C11 115.5(2) . . ?
C13 C12 C11 122.5(2) . . ?
C12 C13 C14 119.6(2) . . ?
C15 C14 C13 118.1(2) . . ?
C16 C15 C14 119.3(3) . . ?
N4 C16 C15 123.2(2) . . ?
N3 C17 C18 114.86(18) . . ?
N5 C18 C19 122.0(2) . . ?
N5 C18 C17 117.67(19) . . ?
C19 C18 C17 120.2(2) . . ?
C18 C19 C20 119.3(2) . . ?
C21 C20 C19 119.1(2) . . ?
C22 C21 C20 118.5(2) . . ?
N5 C22 C21 123.2(2) . . ?
O1 C23 Mn1 175.4(2) . . ?
O2 C24 Mn1 173.6(2) . . ?
O3 C25 N6 123.2(2) . . ?
O4 C28 N7 123.6(2) . . ?
C103 C101 C102 104.26(19) . . ?
N11 C102 C101 109.48(19) . . ?
N11 C102 C104 117.39(19) . . ?
C101 C102 C104 133.1(2) . . ?
N12 C103 C101 110.3(2) . . ?
N12 C103 C110 118.51(19) . . ?
C101 C103 C110 131.2(2) . . ?
C105 C104 C102 108.62(18) . . ?
C109 C105 C106 108.2(2) . . ?
C109 C105 C104 125.5(2) . . ?
C106 C105 C104 125.1(2) . . ?
C109 C105 Mn11 70.54(13) . . ?
C106 C105 Mn11 70.69(12) . . ?
C104 C105 Mn11 114.80(15) . . ?
C105 C106 C107 107.9(2) . . ?
C105 C106 Mn11 70.76(13) . . ?
C107 C106 Mn11 69.36(13) . . ?
C108 C107 C106 108.2(2) . . ?
C108 C107 Mn11 70.41(14) . . ?
C106 C107 Mn11 71.67(13) . . ?
C107 C108 C109 107.9(2) . . ?
C107 C108 Mn11 70.65(13) . . ?
C109 C108 Mn11 71.45(13) . . ?
C105 C109 C108 107.7(2) . . ?
C105 C109 Mn11 70.96(13) . . ?
C108 C109 Mn11 69.26(13) . . ?
N13 C110 C103 109.18(17) . . ?
N13 C111 C112 114.09(18) . . ?
N14 C112 C113 121.8(2) . . ?
N14 C112 C111 118.2(2) . . ?
C113 C112 C111 119.7(2) . . ?
C114 C113 C112 119.3(2) . . ?
C113 C114 C115 119.2(2) . . ?
C116 C115 C114 118.3(2) . . ?
N14 C116 C115 122.9(2) . . ?
N13 C117 C118 114.55(17) . . ?
N15 C118 C119 121.9(2) . . ?
N15 C118 C117 117.36(18) . . ?
C119 C118 C117 120.55(19) . . ?
C120 C119 C118 119.5(2) . . ?
C119 C120 C121 118.7(2) . . ?
C122 C121 C120 118.6(2) . . ?
N15 C122 C121 123.1(2) . . ?
O11 C123 Mn11 173.8(2) . . ?
O12 C124 Mn11 172.56(19) . . ?
O13 C125 N16 125.0(2) . . ?
O14 C128 N17 124.4(2) . . ?
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 C23 1.762(3) . ?
Mn1 C24 1.775(2) . ?
Mn1 N1 2.0160(19) . ?
Mn1 C7 2.116(2) . ?
Mn1 C8 2.130(2) . ?
Mn1 C6 2.135(2) . ?
Mn1 C5 2.149(2) . ?
Mn1 C9 2.153(2) . ?
Mn2 O4 2.1030(15) . ?
Mn2 O3 2.1538(17) . ?
Mn2 N2 2.1695(19) . ?
Mn2 N5 2.2689(19) . ?
Mn2 N4 2.332(2) . ?
Mn2 N3 2.3722(18) . ?
Mn1 Mn2 4.2550(5) . ?
Mn11 C123 1.764(2) . ?
Mn11 C124 1.767(2) . ?
Mn11 N11 2.0148(18) . ?
Mn11 C108 2.117(2) . ?
Mn11 C107 2.120(2) . ?
Mn11 C109 2.146(2) . ?
Mn11 C106 2.151(2) . ?
Mn11 C105 2.152(2) . ?
Mn12 O14 2.1119(15) . ?
Mn12 N12 2.1464(18) . ?
Mn12 O13 2.2557(16) . ?
Mn12 N15 2.2881(18) . ?
Mn12 N14 2.2923(19) . ?
Mn12 N13 2.3647(18) . ?
Mn11 Mn12 4.2121(5) . ?
Cl1 O5 1.4344(18) . ?
Cl1 O7 1.4377(17) . ?
Cl1 O6 1.4378(18) . ?
Cl1 O8 1.4482(18) . ?
Cl2 O16A 1.378(4) . ?
Cl2 O16B 1.398(7) . ?
Cl2 O17B 1.398(7) . ?
Cl2 O15B 1.400(7) . ?
Cl2 O17A 1.415(4) . ?
Cl2 O18 1.424(2) . ?
Cl2 O15A 1.460(3) . ?
N1 C2 1.354(3) . ?
N1 N2 1.362(3) . ?
N2 C3 1.359(3) . ?
N3 C11 1.473(3) . ?
N3 C17 1.479(3) . ?
N3 C10 1.486(3) . ?
N4 C16 1.338(3) . ?
N4 C12 1.351(3) . ?
N5 C22 1.347(3) . ?
N5 C18 1.349(3) . ?
N6 C25 1.316(3) . ?
N6 C27 1.457(3) . ?
N6 C26 1.459(3) . ?
N7 C28 1.318(3) . ?
N7 C29 1.460(3) . ?
N7 C30 1.462(3) . ?
N11 C102 1.349(3) . ?
N11 N12 1.362(3) . ?
N12 C103 1.354(3) . ?
N13 C111 1.474(3) . ?
N13 C117 1.482(3) . ?
N13 C110 1.495(3) . ?
N14 C112 1.340(3) . ?
N14 C116 1.351(3) . ?
N15 C122 1.344(3) . ?
N15 C118 1.346(3) . ?
N16 C125 1.323(3) . ?
N16 C126 1.456(4) . ?
N16 C127 1.458(3) . ?
N17 C128 1.310(3) . ?
N17 C130 1.455(3) . ?
N17 C129 1.460(3) . ?
O1 C23 1.167(3) . ?
O2 C24 1.169(3) . ?
O3 C25 1.248(3) . ?
O4 C28 1.251(3) . ?
O11 C123 1.174(3) . ?
O12 C124 1.170(3) . ?
O13 C125 1.241(3) . ?
O14 C128 1.252(3) . ?
C1 C3 1.382(3) . ?
C1 C2 1.395(3) . ?
C2 C4 1.502(3) . ?
C3 C10 1.502(3) . ?
C4 C5 1.508(3) . ?
C5 C9 1.410(3) . ?
C5 C6 1.423(3) . ?
C6 C7 1.426(4) . ?
C7 C8 1.412(4) . ?
C8 C9 1.432(4) . ?
C11 C12 1.505(3) . ?
C12 C13 1.384(4) . ?
C13 C14 1.388(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.379(4) . ?
C17 C18 1.516(3) . ?
C18 C19 1.383(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.381(4) . ?
C21 C22 1.379(3) . ?
C101 C103 1.384(3) . ?
C101 C102 1.398(3) . ?
C102 C104 1.504(3) . ?
C103 C110 1.503(3) . ?
C104 C105 1.502(3) . ?
C105 C109 1.417(3) . ?
C105 C106 1.420(3) . ?
C106 C107 1.425(3) . ?
C107 C108 1.413(3) . ?
C108 C109 1.434(4) . ?
C111 C112 1.512(3) . ?
C112 C113 1.390(3) . ?
C113 C114 1.381(4) . ?
C114 C115 1.390(4) . ?
C115 C116 1.378(3) . ?
C117 C118 1.507(3) . ?
C118 C119 1.389(3) . ?
C119 C120 1.385(3) . ?
C120 C121 1.389(3) . ?
C121 C122 1.383(3) . ?
