# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Shao-Hsuan Lin'
'Chen-I Yang'
'Kung-Chung Hsu'
'Kuang-Lieh Lu'
_publ_contact_author_name        'Chen-I Yang'
_publ_contact_author_email       ciyang@thu.edu.tw

data_a11337
_database_code_depnum_ccdc_archive 'CCDC 830809'
#TrackingRef '- a11337-R2-24Nov2011.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C138 H132 Cl10 Mn5 N24 O2'
_chemical_formula_sum            'C138 H132 Cl10 Mn5 N24 O2'
_chemical_formula_weight         2787.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   22.0951(16)
_cell_length_b                   22.0951(16)
_cell_length_c                   13.0878(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6389.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5533
_cell_measurement_theta_min      1.81
_cell_measurement_theta_max      24.97

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale brown'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2878
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8457
_exptl_absorpt_correction_T_max  0.9421
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18245
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         24.97
_reflns_number_total             5533
_reflns_number_gt                3629
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The disordered guest acetone molecule is resolved
as a two-sited model using DFIX, FLAT, DELU, SIMU,
even ISOR restraint commands to fit the actual,
severely disordered conditions.
DFIX 1.450 0.0050 C1A C2A C1A C3A
FLAT 0.200 O1A C1A C2A C3A
DFIX 1.330 0.010 C1A O1A
DFIX 2.400 0.010 O1A C3A O1A C2A
DELU 0.010 0.010 O1A C1A C2A C3A
SIMU 0.040 0.080 1.700 O1A C1A C2A C3A
ISOR 0.0500 O1A C1A C2A C3A
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5533
_refine_ls_number_parameters     425
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.02059(2) 0.22126(2) 0.26752(3) 0.02725(15) Uani 1 1 d . . .
Mn2 Mn 0.2500 0.2500 0.2500 0.0415(3) Uani 1 4 d S . .
Cl1 Cl -0.07201(4) 0.27622(4) 0.25724(7) 0.0430(2) Uani 1 1 d . . .
Cl2 Cl 0.12420(4) 0.27173(4) 0.24882(6) 0.0317(2) Uani 1 1 d . . .
Cl3 Cl 0.2500 0.2500 0.06813(8) 0.0284(3) Uani 1 2 d S . .
N1 N 0.04019(12) 0.21840(11) 0.43427(18) 0.0274(6) Uani 1 1 d . . .
N2 N 0.09262(12) 0.20183(11) 0.57810(18) 0.0274(6) Uani 1 1 d . . .
N3 N 0.02050(12) -0.13073(12) 0.69939(19) 0.0300(7) Uani 1 1 d . . .
N4 N 0.08636(12) -0.05931(12) 0.65113(19) 0.0280(7) Uani 1 1 d . . .
N5 N 0.03531(12) 0.18277(13) 1.11252(19) 0.0330(7) Uani 1 1 d . . .
N6 N 0.08197(12) 0.11452(12) 1.01380(18) 0.0314(7) Uani 1 1 d . . .
C1 C -0.00056(15) 0.21195(14) 0.5160(2) 0.0277(8) Uani 1 1 d . . .
C2 C -0.06351(15) 0.21523(14) 0.5173(2) 0.0340(8) Uani 1 1 d . . .
H2 H -0.0860 0.2219 0.4564 0.041 Uiso 1 1 calc R . .
C3 C -0.09211(16) 0.20848(16) 0.6107(3) 0.0409(9) Uani 1 1 d . . .
H3 H -0.1350 0.2103 0.6139 0.049 Uiso 1 1 calc R . .
C4 C -0.05889(17) 0.19902(15) 0.7006(3) 0.0400(9) Uani 1 1 d . . .
H4 H -0.0799 0.1950 0.7636 0.048 Uiso 1 1 calc R . .
C5 C 0.00305(17) 0.19538(15) 0.7003(3) 0.0355(9) Uani 1 1 d . . .
H5 H 0.0253 0.1887 0.7614 0.043 Uiso 1 1 calc R . .
C6 C 0.03193(14) 0.20189(14) 0.6066(2) 0.0265(8) Uani 1 1 d . . .
C7 C 0.09422(16) 0.21197(14) 0.4757(2) 0.0296(8) Uani 1 1 d . . .
H7 H 0.1308 0.2142 0.4376 0.036 Uiso 1 1 calc R . .
C8 C 0.14596(14) 0.19802(14) 0.6458(2) 0.0293(8) Uani 1 1 d . . .
H8A H 0.1444 0.2314 0.6961 0.035 Uiso 1 1 calc R . .
H8B H 0.1831 0.2031 0.6044 0.035 Uiso 1 1 calc R . .
C9 C 0.14903(13) 0.13783(14) 0.7025(2) 0.0242(8) Uani 1 1 d . . .
C10 C 0.15544(13) 0.08417(14) 0.6459(2) 0.0243(8) Uani 1 1 d . . .
C11 C 0.16833(15) 0.08660(15) 0.5322(2) 0.0327(8) Uani 1 1 d . . .
H11A H 0.1941 0.0523 0.5130 0.049 Uiso 1 1 calc R . .
H11B H 0.1891 0.1246 0.5158 0.049 Uiso 1 1 calc R . .
H11C H 0.1301 0.0845 0.4943 0.049 Uiso 1 1 calc R . .
C12 C 0.15005(13) 0.02844(14) 0.6964(2) 0.0243(7) Uani 1 1 d . . .
C13 C 0.14283(13) 0.02592(14) 0.8024(2) 0.0260(8) Uani 1 1 d . . .
C14 C 0.13937(15) -0.03467(14) 0.8571(2) 0.0350(9) Uani 1 1 d . . .
H14A H 0.0969 -0.0452 0.8692 0.052 Uiso 1 1 calc R . .
H14B H 0.1607 -0.0319 0.9227 0.052 Uiso 1 1 calc R . .
H14C H 0.1583 -0.0659 0.8148 0.052 Uiso 1 1 calc R . .
C15 C 0.14010(13) 0.07976(14) 0.8592(2) 0.0228(7) Uani 1 1 d . . .
C16 C 0.14409(13) 0.13587(14) 0.8090(2) 0.0245(8) Uani 1 1 d . . .
C17 C 0.14658(15) 0.19393(14) 0.8711(2) 0.0338(9) Uani 1 1 d . . .
H17A H 0.1708 0.2241 0.8346 0.051 Uiso 1 1 calc R . .
H17B H 0.1651 0.1856 0.9377 0.051 Uiso 1 1 calc R . .
H17C H 0.1055 0.2095 0.8811 0.051 Uiso 1 1 calc R . .
C18 C -0.01097(15) -0.07689(15) 0.6801(2) 0.0288(8) Uani 1 1 d . . .
C19 C -0.07244(15) -0.06441(17) 0.6874(2) 0.0358(9) Uani 1 1 d . . .
H19 H -0.1005 -0.0946 0.7081 0.043 Uiso 1 1 calc R . .
C20 C -0.09116(16) -0.00657(18) 0.6634(3) 0.0416(10) Uani 1 1 d . . .
H20 H -0.1329 0.0033 0.6686 0.050 Uiso 1 1 calc R . .
C21 C -0.05042(17) 0.03788(17) 0.6315(3) 0.0442(10) Uani 1 1 d . . .
H21 H -0.0651 0.0770 0.6148 0.053 Uiso 1 1 calc R . .
C22 C 0.01086(16) 0.02610(15) 0.6239(2) 0.0365(9) Uani 1 1 d . . .
H22 H 0.0387 0.0563 0.6022 0.044 Uiso 1 1 calc R . .
C23 C 0.02988(14) -0.03195(14) 0.6495(2) 0.0263(8) Uani 1 1 d . . .
C24 C 0.07718(16) -0.11734(15) 0.6814(2) 0.0305(8) Uani 1 1 d . . .
H24 H 0.1091 -0.1458 0.6889 0.037 Uiso 1 1 calc R . .
C25 C 0.14546(14) -0.02988(14) 0.6337(2) 0.0324(8) Uani 1 1 d . . .
H25A H 0.1501 -0.0204 0.5602 0.039 Uiso 1 1 calc R . .
H25B H 0.1784 -0.0578 0.6536 0.039 Uiso 1 1 calc R . .
C26 C -0.00722(15) 0.15661(15) 1.0456(2) 0.0308(8) Uani 1 1 d . . .
C27 C -0.06873(15) 0.16814(16) 1.0351(2) 0.0376(9) Uani 1 1 d . . .
H27 H -0.0887 0.1975 1.0761 0.045 Uiso 1 1 calc R . .
C28 C -0.09960(16) 0.13492(17) 0.9623(3) 0.0393(9) Uani 1 1 d . . .
H28 H -0.1416 0.1422 0.9527 0.047 Uiso 1 1 calc R . .
C29 C -0.07105(16) 0.09104(17) 0.9025(2) 0.0399(9) Uani 1 1 d . . .
H29 H -0.0942 0.0687 0.8543 0.048 Uiso 1 1 calc R . .
C30 C -0.00971(16) 0.07949(16) 0.9119(2) 0.0372(9) Uani 1 1 d . . .
H30 H 0.0101 0.0502 0.8707 0.045 Uiso 1 1 calc R . .
C31 C 0.02131(14) 0.11309(15) 0.9848(2) 0.0280(8) Uani 1 1 d . . .
C32 C 0.08655(16) 0.15604(16) 1.0895(2) 0.0340(9) Uani 1 1 d . . .
H32 H 0.1236 0.1650 1.1229 0.041 Uiso 1 1 calc R . .
C33 C 0.13194(15) 0.07720(15) 0.9746(2) 0.0337(9) Uani 1 1 d . . .
H33A H 0.1248 0.0346 0.9948 0.040 Uiso 1 1 calc R . .
H33B H 0.1700 0.0905 1.0075 0.040 Uiso 1 1 calc R . .
O1A O -0.2150(5) 0.1760(5) 0.3642(8) 0.192(5) Uani 0.50 1 d PDU A -1
C1A C -0.2356(6) 0.2307(7) 0.3625(7) 0.128(5) Uani 0.50 1 d PDU A -1
C2A C -0.254(3) 0.2599(15) 0.4578(12) 0.267(9) Uani 0.50 1 d PDU A -1
H2A1 H -0.2445 0.2334 0.5155 0.401 Uiso 0.25 1 calc PR A -1
H2A2 H -0.2978 0.2675 0.4561 0.401 Uiso 0.25 1 calc PR A -1
H2A3 H -0.2325 0.2983 0.4655 0.401 Uiso 0.25 1 calc PR A -1
H2A4 H -0.2720 0.2995 0.4426 0.401 Uiso 0.25 1 calc PR A -1
H2A5 H -0.2187 0.2653 0.5020 0.401 Uiso 0.25 1 calc PR A -1
H2A6 H -0.2841 0.2345 0.4926 0.401 Uiso 0.25 1 calc PR A -1
C3A C -0.2451(14) 0.2603(8) 0.2632(11) 0.264(11) Uani 0.50 1 d PDU A -1
H3A1 H -0.2336 0.2325 0.2082 0.396 Uiso 0.25 1 calc PR A -1
H3A2 H -0.2201 0.2969 0.2592 0.396 Uiso 0.25 1 calc PR A -1
H3A3 H -0.2878 0.2712 0.2560 0.396 Uiso 0.25 1 calc PR A -1
H3A4 H -0.2608 0.3012 0.2741 0.396 Uiso 0.25 1 calc PR A -1
H3A5 H -0.2742 0.2368 0.2230 0.396 Uiso 0.25 1 calc PR A -1
H3A6 H -0.2065 0.2625 0.2263 0.396 Uiso 0.25 1 calc PR A -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0312(3) 0.0272(3) 0.0233(3) -0.0010(2) 0.0007(2) -0.0043(2)
Mn2 0.0544(5) 0.0544(5) 0.0156(5) 0.000 0.000 0.000
Cl1 0.0416(6) 0.0365(5) 0.0509(6) 0.0057(4) 0.0028(5) 0.0060(4)
Cl2 0.0345(5) 0.0320(5) 0.0285(4) 0.0010(4) 0.0004(4) -0.0065(4)
Cl3 0.0379(7) 0.0288(7) 0.0184(6) 0.000 0.000 0.0033(5)
N1 0.0279(17) 0.0298(17) 0.0243(15) 0.0004(13) -0.0021(13) -0.0049(12)
N2 0.0289(17) 0.0311(17) 0.0221(15) 0.0043(12) -0.0016(13) -0.0066(12)
N3 0.0305(18) 0.0267(17) 0.0326(16) -0.0030(13) 0.0011(14) -0.0062(13)
N4 0.0264(17) 0.0244(17) 0.0331(16) -0.0042(13) 0.0018(13) -0.0021(13)
N5 0.0299(18) 0.0424(19) 0.0268(16) -0.0053(14) 0.0041(13) -0.0022(14)
N6 0.0327(18) 0.0423(19) 0.0191(14) -0.0034(13) 0.0022(13) -0.0011(13)
C1 0.030(2) 0.027(2) 0.0267(19) -0.0026(15) 0.0035(16) -0.0044(15)
C2 0.034(2) 0.039(2) 0.0294(19) 0.0010(17) 0.0017(17) -0.0003(16)
C3 0.032(2) 0.044(2) 0.046(2) 0.0027(19) 0.0106(19) 0.0021(17)
C4 0.044(3) 0.042(2) 0.035(2) 0.0041(18) 0.0154(19) 0.0038(18)
C5 0.046(3) 0.036(2) 0.0243(19) 0.0043(16) 0.0023(18) 0.0043(17)
C6 0.031(2) 0.0227(19) 0.0255(18) 0.0005(15) 0.0025(16) -0.0021(14)
C7 0.038(2) 0.026(2) 0.0247(19) 0.0008(15) 0.0043(16) -0.0071(15)
C8 0.031(2) 0.031(2) 0.0266(18) -0.0002(16) -0.0016(15) -0.0104(15)
C9 0.0233(19) 0.028(2) 0.0216(17) 0.0003(15) 0.0017(14) -0.0060(14)
C10 0.0196(18) 0.031(2) 0.0226(17) -0.0015(15) 0.0006(14) -0.0086(14)
C11 0.036(2) 0.033(2) 0.0282(18) -0.0011(16) 0.0030(16) -0.0101(16)
C12 0.0184(18) 0.027(2) 0.0278(18) -0.0041(15) 0.0007(15) -0.0032(14)
C13 0.0204(19) 0.026(2) 0.0321(19) 0.0038(16) -0.0031(15) -0.0026(14)
C14 0.038(2) 0.031(2) 0.035(2) 0.0057(17) -0.0021(17) -0.0013(16)
C15 0.0195(18) 0.030(2) 0.0190(16) -0.0004(15) -0.0018(14) -0.0011(14)
C16 0.0190(18) 0.027(2) 0.0273(18) -0.0061(15) -0.0033(14) -0.0015(14)
C17 0.040(2) 0.030(2) 0.0313(19) -0.0029(16) -0.0051(16) -0.0043(16)
C18 0.031(2) 0.030(2) 0.0252(19) -0.0091(16) 0.0000(16) -0.0042(16)
C19 0.028(2) 0.048(3) 0.032(2) -0.0093(18) -0.0012(16) -0.0031(18)
C20 0.030(2) 0.050(3) 0.045(2) -0.020(2) -0.0039(18) 0.0047(19)
C21 0.047(3) 0.035(2) 0.051(2) -0.0133(19) -0.013(2) 0.0087(19)
C22 0.038(2) 0.031(2) 0.040(2) -0.0056(17) -0.0057(18) -0.0042(17)
C23 0.029(2) 0.0239(19) 0.0260(18) -0.0066(15) -0.0039(15) 0.0003(16)
C24 0.037(2) 0.022(2) 0.0322(19) -0.0034(15) -0.0037(17) -0.0002(16)
C25 0.029(2) 0.029(2) 0.039(2) -0.0020(16) 0.0069(16) -0.0042(15)
C26 0.033(2) 0.039(2) 0.0212(18) 0.0008(16) -0.0007(16) -0.0070(16)
C27 0.033(2) 0.047(2) 0.033(2) 0.0010(18) 0.0024(17) 0.0014(17)
C28 0.032(2) 0.056(3) 0.030(2) 0.0101(19) -0.0036(17) -0.0049(18)
C29 0.040(2) 0.055(3) 0.0245(19) 0.0012(18) -0.0074(18) -0.0132(19)
C30 0.043(2) 0.044(2) 0.0242(19) -0.0014(17) -0.0027(17) -0.0070(18)
C31 0.026(2) 0.041(2) 0.0177(17) 0.0002(16) -0.0018(15) -0.0085(16)
C32 0.036(2) 0.047(2) 0.0187(18) -0.0055(17) -0.0028(16) -0.0111(17)
C33 0.035(2) 0.039(2) 0.0263(19) 0.0016(17) -0.0031(16) 0.0009(16)
O1A 0.109(9) 0.149(10) 0.319(14) 0.064(8) 0.017(8) -0.013(7)
C1A 0.028(8) 0.186(14) 0.168(11) 0.059(10) 0.009(9) 0.011(8)
C2A 0.114(15) 0.38(2) 0.305(15) -0.13(2) 0.06(3) -0.081(15)
C3A 0.219(19) 0.30(2) 0.277(14) 0.204(16) -0.106(18) -0.179(16)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

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 N5 2.224(3) 1_554 ?
Mn1 N1 2.226(2) . ?
Mn1 N3 2.239(3) 5_556 ?
Mn1 Cl1 2.3831(10) . ?
Mn1 Cl2 2.5580(9) . ?
Mn2 Cl3 2.3802(10) . ?
Mn2 Cl3 2.3802(10) 7_566 ?
Mn2 Cl2 2.8208(8) 7_566 ?
Mn2 Cl2 2.8208(8) . ?
Mn2 Cl2 2.8208(8) 8_656 ?
Mn2 Cl2 2.8208(8) 2 ?
N1 C7 1.319(4) . ?
N1 C1 1.405(4) . ?
N2 C7 1.360(4) . ?
N2 C6 1.392(4) . ?
N2 C8 1.476(4) . ?
N3 C24 1.308(4) . ?
N3 C18 1.401(4) . ?
N3 Mn1 2.239(3) 5_556 ?
N4 C24 1.357(4) . ?
N4 C23 1.387(4) . ?
N4 C25 1.476(4) . ?
N5 C32 1.312(4) . ?
N5 C26 1.409(4) . ?
N5 Mn1 2.224(3) 1_556 ?
N6 C32 1.354(4) . ?
N6 C31 1.393(4) . ?
N6 C33 1.471(4) . ?
C1 C2 1.393(4) . ?
C1 C6 1.404(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.403(5) . ?
C4 C5 1.371(4) . ?
C5 C6 1.390(4) . ?
C8 C9 1.525(4) . ?
C9 C16 1.400(4) . ?
C9 C10 1.405(4) . ?
C10 C12 1.403(4) . ?
C10 C11 1.516(4) . ?
C12 C13 1.398(4) . ?
C12 C25 1.531(4) . ?
C13 C15 1.404(4) . ?
C13 C14 1.520(4) . ?
C15 C16 1.406(4) . ?
C15 C33 1.522(4) . ?
C16 C17 1.520(4) . ?
C18 C19 1.389(4) . ?
C18 C23 1.400(4) . ?
C19 C20 1.380(5) . ?
C20 C21 1.396(5) . ?
C21 C22 1.382(5) . ?
C22 C23 1.391(4) . ?
C26 C27 1.389(4) . ?
C26 C31 1.398(4) . ?
C27 C28 1.383(4) . ?
C28 C29 1.397(5) . ?
C29 C30 1.385(4) . ?
C30 C31 1.390(4) . ?
O1A C1A 1.292(8) . ?
C1A C2A 1.463(5) . ?
C1A C3A 1.469(5) . ?

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
N5 Mn1 N1 148.78(10) 1_554 . ?
N5 Mn1 N3 83.92(10) 1_554 5_556 ?
N1 Mn1 N3 82.17(9) . 5_556 ?
N5 Mn1 Cl1 105.60(8) 1_554 . ?
N1 Mn1 Cl1 103.70(7) . . ?
N3 Mn1 Cl1 96.77(8) 5_556 . ?
N5 Mn1 Cl2 87.06(7) 1_554 . ?
N1 Mn1 Cl2 86.11(7) . . ?
N3 Mn1 Cl2 140.43(8) 5_556 . ?
Cl1 Mn1 Cl2 122.74(3) . . ?
Cl3 Mn2 Cl3 180.0 . 7_566 ?
Cl3 Mn2 Cl2 90.313(15) . 7_566 ?
Cl3 Mn2 Cl2 89.687(15) 7_566 7_566 ?
Cl3 Mn2 Cl2 89.687(15) . . ?
Cl3 Mn2 Cl2 90.313(15) 7_566 . ?
Cl2 Mn2 Cl2 90.0 7_566 . ?
Cl3 Mn2 Cl2 90.313(15) . 8_656 ?
Cl3 Mn2 Cl2 89.687(15) 7_566 8_656 ?
Cl2 Mn2 Cl2 179.37(3) 7_566 8_656 ?
Cl2 Mn2 Cl2 90.0 . 8_656 ?
Cl3 Mn2 Cl2 89.687(15) . 2 ?
Cl3 Mn2 Cl2 90.313(15) 7_566 2 ?
Cl2 Mn2 Cl2 90.0 7_566 2 ?
Cl2 Mn2 Cl2 179.37(3) . 2 ?
Cl2 Mn2 Cl2 90.0 8_656 2 ?
Mn1 Cl2 Mn2 143.81(4) . . ?
C7 N1 C1 104.9(3) . . ?
C7 N1 Mn1 125.6(2) . . ?
C1 N1 Mn1 128.6(2) . . ?
C7 N2 C6 106.8(3) . . ?
C7 N2 C8 125.4(3) . . ?
C6 N2 C8 127.5(2) . . ?
C24 N3 C18 104.5(3) . . ?
C24 N3 Mn1 128.7(2) . 5_556 ?
C18 N3 Mn1 126.3(2) . 5_556 ?
C24 N4 C23 106.4(3) . . ?
C24 N4 C25 126.4(3) . . ?
C23 N4 C25 127.0(3) . . ?
C32 N5 C26 104.3(3) . . ?
C32 N5 Mn1 120.5(2) . 1_556 ?
C26 N5 Mn1 128.8(2) . 1_556 ?
C32 N6 C31 106.6(3) . . ?
C32 N6 C33 125.4(3) . . ?
C31 N6 C33 127.9(3) . . ?
C2 C1 C6 120.5(3) . . ?
C2 C1 N1 130.1(3) . . ?
C6 C1 N1 109.3(3) . . ?
C3 C2 C1 117.5(3) . . ?
C2 C3 C4 121.2(3) . . ?
C5 C4 C3 121.9(3) . . ?
C4 C5 C6 117.1(3) . . ?
C5 C6 N2 132.7(3) . . ?
C5 C6 C1 121.8(3) . . ?
N2 C6 C1 105.5(3) . . ?
N1 C7 N2 113.5(3) . . ?
N2 C8 C9 112.2(2) . . ?
C16 C9 C10 120.5(3) . . ?
C16 C9 C8 120.6(3) . . ?
C10 C9 C8 118.9(3) . . ?
C12 C10 C9 118.9(3) . . ?
C12 C10 C11 120.6(3) . . ?
C9 C10 C11 120.4(3) . . ?
C13 C12 C10 120.8(3) . . ?
C13 C12 C25 119.4(3) . . ?
C10 C12 C25 119.5(3) . . ?
C12 C13 C15 119.8(3) . . ?
C12 C13 C14 120.5(3) . . ?
C15 C13 C14 119.7(3) . . ?
C13 C15 C16 119.8(3) . . ?
C13 C15 C33 119.9(3) . . ?
C16 C15 C33 120.2(3) . . ?
C9 C16 C15 119.8(3) . . ?
C9 C16 C17 120.3(3) . . ?
C15 C16 C17 119.8(3) . . ?
C19 C18 C23 120.6(3) . . ?
C19 C18 N3 129.9(3) . . ?
C23 C18 N3 109.5(3) . . ?
C20 C19 C18 117.5(3) . . ?
C19 C20 C21 121.8(4) . . ?
C22 C21 C20 121.4(4) . . ?
C21 C22 C23 116.9(3) . . ?
N4 C23 C22 132.7(3) . . ?
N4 C23 C18 105.5(3) . . ?
C22 C23 C18 121.9(3) . . ?
N3 C24 N4 114.2(3) . . ?
N4 C25 C12 110.3(2) . . ?
C27 C26 C31 120.7(3) . . ?
C27 C26 N5 129.7(3) . . ?
C31 C26 N5 109.6(3) . . ?
C28 C27 C26 116.9(3) . . ?
C27 C28 C29 122.1(3) . . ?
C30 C29 C28 121.3(3) . . ?
C29 C30 C31 116.5(3) . . ?
C30 C31 N6 132.3(3) . . ?
C30 C31 C26 122.4(3) . . ?
N6 C31 C26 105.3(3) . . ?
N5 C32 N6 114.1(3) . . ?
N6 C33 C15 114.5(3) . . ?
O1A C1A C2A 119.7(9) . . ?
O1A C1A C3A 118.8(9) . . ?
C2A C1A C3A 121.2(12) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.058