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#  experimental, refinement, atomic coordinates,
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data_3monoclinicP

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Twisted Basket Tetramanganese Cluster'
_chemical_melting_point          ?
_chemical_formula_moiety         '[Mn4N12C68H64][NC5H5]'
_chemical_formula_sum            'C73 H69 Mn4 N13'
_chemical_formula_weight         1348.17

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.6312(10)
_cell_length_b                   18.1096(13)
_cell_length_c                   27.002(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.5179(15)
_cell_angle_gamma                90
_cell_volume                     6653.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9197
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.94

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             2792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.370
_exptl_absorpt_coefficient_mu    0.795
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6859
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 63424 Corrected reflections written to file mo_1276_0m.hkl
 Estimated minimum and maximum transmission:  0.6859  0.7456
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.2000
 Lambda/2 correction factor = 0.0015
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focused sealed tube'
_diffrn_measurement_device_type  'Kappa APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            62461
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.355
_diffrn_reflns_theta_max         27.987
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15944
_reflns_number_gt                13424
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COSMO (Bruker-AXS)'
_computing_cell_refinement       'SAINT (Bruker-AXS)'
_computing_data_reduction        'SADABS (Bruker-AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    XP
_computing_publication_material  'APEX2 Report Generator (Bruker-AXS)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0185P)²+9.6585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15944
_refine_ls_number_parameters     811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.21091(2) 0.16357(2) 0.20890(2) 0.02384(8) Uani 1 1 d . . . . .
Mn2 Mn 0.26369(2) 0.18696(2) 0.08740(2) 0.02462(8) Uani 1 1 d . . . . .
Mn3 Mn 0.07001(2) 0.28653(2) 0.12015(2) 0.02499(8) Uani 1 1 d . . . . .
Mn4 Mn 0.28531(3) 0.33892(2) 0.18227(2) 0.02680(8) Uani 1 1 d . . . . .
N10 N 0.24576(14) 0.08747(11) 0.27107(7) 0.0279(4) Uani 1 1 d . . . . .
N3 N 0.10755(14) 0.19111(11) 0.07870(7) 0.0289(4) Uani 1 1 d . . . . .
H3 H 0.0841 0.1480 0.0979 0.035 Uiso 1 1 calc R U . . .
N1 N 0.22589(15) 0.27331(11) 0.23783(7) 0.0295(4) Uani 1 1 d . . . . .
H1 H 0.1575 0.2918 0.2413 0.035 Uiso 1 1 calc R U . . .
N4 N 0.31633(15) 0.14010(11) 0.15634(7) 0.0300(4) Uani 1 1 d . . . . .
H4 H 0.3766 0.1688 0.1672 0.036 Uiso 1 1 calc R U . . .
N2 N 0.17800(15) 0.37180(11) 0.12547(7) 0.0298(4) Uani 1 1 d . . . . .
H2 H 0.2115 0.3715 0.0935 0.036 Uiso 1 1 calc R U . . .
N5 N 0.06389(14) 0.16334(10) 0.18999(7) 0.0257(4) Uani 1 1 d . . . . .
N8 N 0.35105(14) 0.27826(11) 0.08884(7) 0.0283(4) Uani 1 1 d . . . . .
N6 N 0.02509(14) 0.23730(10) 0.18246(7) 0.0260(4) Uani 1 1 d . . . . .
N7 N 0.38923(14) 0.30061(11) 0.13793(7) 0.0288(4) Uani 1 1 d . . . . .
N30 N -0.05610(15) 0.33736(11) 0.07877(7) 0.0304(4) Uani 1 1 d . . . . .
N40 N 0.33351(16) 0.44557(12) 0.21453(7) 0.0340(5) Uani 1 1 d . . . . .
C51 C 0.00021(16) 0.10784(13) 0.17502(8) 0.0248(4) Uani 1 1 d . . . . .
C61 C -0.03348(16) 0.26178(13) 0.21885(8) 0.0268(5) Uani 1 1 d . . . . .
N20 N 0.30825(14) 0.11370(11) 0.02817(7) 0.0288(4) Uani 1 1 d . . . . .
C22 C 0.0899(2) 0.46184(15) 0.17255(10) 0.0375(6) Uani 1 1 d . . . . .
H22 H 0.0837 0.4259 0.1978 0.045 Uiso 1 1 calc R U . . .
C21 C 0.14151(17) 0.44435(13) 0.13165(9) 0.0297(5) Uani 1 1 d . . . . .
C23 C 0.0474(2) 0.53008(17) 0.17748(12) 0.0479(7) Uani 1 1 d . . . . .
H23 H 0.0121 0.5407 0.2059 0.057 Uiso 1 1 calc R U . . .
C26 C 0.1553(2) 0.50012(15) 0.09633(10) 0.0385(6) Uani 1 1 d . . . . .
H26 H 0.1947 0.4908 0.0692 0.046 Uiso 1 1 calc R U . . .
C24 C 0.0561(2) 0.58320(16) 0.14131(12) 0.0476(7) Uani 1 1 d . . . . .
H24 H 0.0242 0.6295 0.1442 0.057 Uiso 1 1 calc R U . . .
C25 C 0.1108(2) 0.56936(15) 0.10110(12) 0.0433(6) Uani 1 1 d . . . . .
H25 H 0.1183 0.6065 0.0768 0.052 Uiso 1 1 calc R U . . .
C66 C -0.07476(17) 0.33353(14) 0.21453(10) 0.0334(5) Uani 1 1 d . . . . .
H66 H -0.0622 0.3628 0.1864 0.040 Uiso 1 1 calc R U . . .
C65 C -0.13269(19) 0.36183(17) 0.25017(11) 0.0425(7) Uani 1 1 d . . . . .
H65 H -0.1581 0.4105 0.2465 0.051 Uiso 1 1 calc R U . . .
C64 C -0.1542(2) 0.3205(2) 0.29092(11) 0.0520(8) Uani 1 1 d . . . . .
H64 H -0.1936 0.3403 0.3155 0.062 Uiso 1 1 calc R U . . .
C62 C -0.05727(19) 0.21994(16) 0.26030(9) 0.0357(6) Uani 1 1 d . . . . .
H62 H -0.0323 0.1712 0.2645 0.043 Uiso 1 1 calc R U . . .
C63 C -0.1173(2) 0.2494(2) 0.29539(10) 0.0487(7) Uani 1 1 d . . . . .
H63 H -0.1331 0.2201 0.3230 0.058 Uiso 1 1 calc R U . . .
C86 C 0.31595(18) 0.31563(14) 0.00433(9) 0.0314(5) Uani 1 1 d . . . . .
H86 H 0.2855 0.2692 -0.0022 0.038 Uiso 1 1 calc R U . . .
C81 C 0.35848(16) 0.33032(13) 0.05268(9) 0.0286(5) Uani 1 1 d . . . . .
C85 C 0.3177(2) 0.36678(16) -0.03330(10) 0.0400(6) Uani 1 1 d . . . . .
H85 H 0.2881 0.3551 -0.0651 0.048 Uiso 1 1 calc R U . . .
C82 C 0.4047(2) 0.39943(15) 0.05961(10) 0.0382(6) Uani 1 1 d . . . . .
H82 H 0.4364 0.4113 0.0909 0.046 Uiso 1 1 calc R U . . .
C83 C 0.4042(2) 0.45040(16) 0.02113(11) 0.0472(7) Uani 1 1 d . . . . .
H83 H 0.4340 0.4973 0.0271 0.057 Uiso 1 1 calc R U . . .
C84 C 0.3618(2) 0.43503(16) -0.02551(11) 0.0475(7) Uani 1 1 d . . . . .
H84 H 0.3630 0.4703 -0.0515 0.057 Uiso 1 1 calc R U . . .
C71 C 0.48552(17) 0.28208(13) 0.14978(9) 0.0289(5) Uani 1 1 d . . . . .
C72 C 0.52662(18) 0.30157(13) 0.19744(9) 0.0310(5) Uani 1 1 d . . . . .
H72 H 0.4876 0.3280 0.2194 0.037 Uiso 1 1 calc R U . . .
C76 C 0.54712(18) 0.24343(15) 0.11880(10) 0.0368(6) Uani 1 1 d . . . . .
H76 H 0.5233 0.2300 0.0862 0.044 Uiso 1 1 calc R U . . .
C73 C 0.62237(19) 0.28307(15) 0.21281(11) 0.0389(6) Uani 1 1 d . . . . .
H73 H 0.6479 0.2974 0.2449 0.047 Uiso 1 1 calc R U . . .
C74 C 0.68141(19) 0.24386(17) 0.18204(12) 0.0455(7) Uani 1 1 d . . . . .
H74 H 0.7467 0.2306 0.1928 0.055 Uiso 1 1 calc R U . . .
C75 C 0.6427(2) 0.22459(17) 0.13543(12) 0.0457(7) Uani 1 1 d . . . . .
H75 H 0.6823 0.1977 0.1140 0.055 Uiso 1 1 calc R U . . .
C202 C 0.39606(19) 0.12147(15) 0.00905(9) 0.0352(5) Uani 1 1 d . . . . .
H202 H 0.4370 0.1613 0.0202 0.042 Uiso 1 1 calc R U . . .
C206 C 0.25136(19) 0.05756(15) 0.01149(9) 0.0354(5) Uani 1 1 d . . . . .
H206 H 0.1884 0.0519 0.0243 0.042 Uiso 1 1 calc R U . . .
C204 C 0.3710(2) 0.01615(18) -0.04254(10) 0.0481(7) Uani 1 1 d . . . . .
H204 H 0.3927 -0.0174 -0.0666 0.058 Uiso 1 1 calc R U . . .
C205 C 0.2798(2) 0.00750(17) -0.02341(11) 0.0450(7) Uani 1 1 d . . . . .
H205 H 0.2377 -0.0320 -0.0341 0.054 Uiso 1 1 calc R U . . .
C203 C 0.4295(2) 0.07393(17) -0.02626(10) 0.0443(7) Uani 1 1 d . . . . .
H203 H 0.4922 0.0812 -0.0391 0.053 Uiso 1 1 calc R U . . .
C31 C 0.06255(16) 0.18333(14) 0.03043(9) 0.0306(5) Uani 1 1 d . . . . .
C34 C -0.0219(3) 0.1640(3) -0.06562(13) 0.0697(12) Uani 1 1 d . . . . .
H34 H -0.0488 0.1574 -0.0986 0.084 Uiso 1 1 calc R U . . .
C36 C 0.0032(2) 0.12101(18) 0.01812(12) 0.0491(7) Uani 1 1 d . . . . .
H36 H -0.0090 0.0854 0.0429 0.059 Uiso 1 1 calc R U . . .
C33 C 0.0327(3) 0.2264(2) -0.05364(11) 0.0632(10) Uani 1 1 d . . . . .
H33 H 0.0419 0.2630 -0.0781 0.076 Uiso 1 1 calc R U . . .
C32 C 0.0740(2) 0.23535(18) -0.00601(10) 0.0447(7) Uani 1 1 d . . . . .
H32 H 0.1113 0.2786 0.0018 0.054 Uiso 1 1 calc R U . . .
C35 C -0.0377(2) 0.1115(2) -0.03037(14) 0.0627(10) Uani 1 1 d . . . . .
H35 H -0.0761 0.0690 -0.0388 0.075 Uiso 1 1 calc R U . . .
C304 C -0.2208(2) 0.39722(17) 0.02864(10) 0.0478(8) Uani 1 1 d . . . . .
H304 H -0.2763 0.4165 0.0100 0.057 Uiso 1 1 calc R U . . .
C302 C -0.0550(2) 0.40305(19) 0.05732(12) 0.0579(9) Uani 1 1 d . . . . .
H302 H 0.0049 0.4300 0.0591 0.070 Uiso 1 1 calc R U . . .
C305 C -0.2256(2) 0.3316(2) 0.05188(15) 0.0694(11) Uani 1 1 d . . . . .
H305 H -0.2858 0.3052 0.0517 0.083 Uiso 1 1 calc R U . . .
C303 C -0.1360(3) 0.43447(19) 0.03250(13) 0.0665(11) Uani 1 1 d . . . . .
H303 H -0.1316 0.4822 0.0183 0.080 Uiso 1 1 calc R U . . .
C306 C -0.1413(2) 0.30323(19) 0.07602(14) 0.0653(11) Uani 1 1 d . . . . .
H306 H -0.1453 0.2563 0.0915 0.078 Uiso 1 1 calc R U . . .
C52 C 0.03055(18) 0.03341(13) 0.18109(9) 0.0301(5) Uani 1 1 d . . . . .
H52 H 0.0937 0.0230 0.1964 0.036 Uiso 1 1 calc R U . . .
C56 C -0.09562(18) 0.11942(14) 0.15355(9) 0.0311(5) Uani 1 1 d . . . . .
H56 H -0.1203 0.1683 0.1500 0.037 Uiso 1 1 calc R U . . .
C55 C -0.1540(2) 0.06074(16) 0.13759(10) 0.0402(6) Uani 1 1 d . . . . .
H55 H -0.2177 0.0703 0.1227 0.048 Uiso 1 1 calc R U . . .
C53 C -0.0296(2) -0.02446(14) 0.16529(10) 0.0394(6) Uani 1 1 d . . . . .
H53 H -0.0072 -0.0738 0.1700 0.047 Uiso 1 1 calc R U . . .
C54 C -0.1221(2) -0.01177(16) 0.14270(11) 0.0452(7) Uani 1 1 d . . . . .
H54 H -0.1626 -0.0516 0.1310 0.054 Uiso 1 1 calc R U . . .
C41 C 0.34796(19) 0.06601(14) 0.14975(8) 0.0315(5) Uani 1 1 d . . . . .
C46 C 0.2806(2) 0.01192(15) 0.13528(10) 0.0423(6) Uani 1 1 d . . . . .
H46 H 0.2133 0.0247 0.1295 0.051 Uiso 1 1 calc R U . . .
C42 C 0.4478(2) 0.0469(2) 0.15773(11) 0.0511(8) Uani 1 1 d . . . . .
H42 H 0.4957 0.0835 0.1665 0.061 Uiso 1 1 calc R U . . .
C44 C 0.4051(4) -0.0805(2) 0.13831(15) 0.0755(13) Uani 1 1 d . . . . .
H44 H 0.4236 -0.1307 0.1350 0.091 Uiso 1 1 calc R U . . .
C43 C 0.4756(3) -0.0281(2) 0.15246(14) 0.0721(13) Uani 1 1 d . . . . .
H43 H 0.5423 -0.0425 0.1586 0.086 Uiso 1 1 calc R U . . .
C45 C 0.3095(3) -0.06015(18) 0.12915(13) 0.0630(10) Uani 1 1 d . . . . .
H45 H 0.2622 -0.0962 0.1184 0.076 Uiso 1 1 calc R U . . .
C402 C 0.2837(2) 0.48286(18) 0.24708(11) 0.0491(7) Uani 1 1 d . . . . .
H402 H 0.2350 0.4575 0.2642 0.059 Uiso 1 1 calc R U . . .
C403 C 0.2994(3) 0.5567(2) 0.25727(14) 0.0677(10) Uani 1 1 d . . . . .
H403 H 0.2610 0.5818 0.2802 0.081 Uiso 1 1 calc R U . . .
C406 C 0.4037(2) 0.48216(15) 0.19211(10) 0.0415(6) Uani 1 1 d . . . . .
H406 H 0.4408 0.4561 0.1691 0.050 Uiso 1 1 calc R U . . .
C405 C 0.4250(3) 0.55581(16) 0.20055(11) 0.0520(8) Uani 1 1 d . . . . .
H405 H 0.4755 0.5797 0.1838 0.062 Uiso 1 1 calc R U . . .
C11 C 0.27325(17) 0.27579(12) 0.28619(8) 0.0254(4) Uani 1 1 d . . . . .
C16 C 0.36961(19) 0.25247(14) 0.29381(10) 0.0344(5) Uani 1 1 d . . . . .
H16 H 0.4038 0.2351 0.2665 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3679(2) 0.27906(16) 0.38066(10) 0.0463(7) Uani 1 1 d . . . . .
H14 H 0.4009 0.2806 0.4127 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4170(2) 0.25408(16) 0.34055(10) 0.0426(6) Uani 1 1 d . . . . .
H15 H 0.4833 0.2380 0.3451 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2236(2) 0.30035(15) 0.32730(10) 0.0380(6) Uani 1 1 d . . . . .
H12 H 0.1571 0.3161 0.3230 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2718(2) 0.30165(16) 0.37444(10) 0.0458(7) Uani 1 1 d . . . . .
H13 H 0.2381 0.3181 0.4022 0.055 Uiso 1 1 calc R U . . .
C102 C 0.1951(2) 0.09409(15) 0.31161(9) 0.0381(6) Uani 1 1 d . . . . .
H102 H 0.1502 0.1340 0.3134 0.046 Uiso 1 1 calc R U . . .
C104 C 0.2693(2) -0.01267(16) 0.34878(10) 0.0457(7) Uani 1 1 d . . . . .
H104 H 0.2764 -0.0476 0.3750 0.055 Uiso 1 1 calc R U . . .
C106 C 0.3093(2) 0.03139(15) 0.26985(9) 0.0376(6) Uani 1 1 d . . . . .
H106 H 0.3467 0.0263 0.2415 0.045 Uiso 1 1 calc R U . . .
C105 C 0.3233(2) -0.01942(15) 0.30769(10) 0.0447(7) Uani 1 1 d . . . . .
H105 H 0.3694 -0.0584 0.3054 0.054 Uiso 1 1 calc R U . . .
C103 C 0.2049(2) 0.04557(18) 0.35123(10) 0.0479(7) Uani 1 1 d . . . . .
H103 H 0.1679 0.0523 0.3796 0.057 Uiso 1 1 calc R U . . .
C4A C 0.6788(2) 0.3145(2) 0.90743(14) 0.0563(8) Uani 1 1 d . . . . .
H4A H 0.7011 0.3445 0.8815 0.068 Uiso 1 1 calc R U . . .
N1A N 0.6113(3) 0.2244(2) 0.98163(13) 0.0751(10) Uani 1 1 d . . . . .
C5A C 0.5969(2) 0.3327(2) 0.93096(14) 0.0616(10) Uani 1 1 d . . . . .
H5A H 0.5613 0.3764 0.9223 0.074 Uiso 1 1 calc R U . . .
C6A C 0.5664(2) 0.2866(3) 0.96765(14) 0.0706(12) Uani 1 1 d . . . . .
H6A H 0.5093 0.3002 0.9840 0.085 Uiso 1 1 calc R U . . .
C2A C 0.6926(4) 0.2092(2) 0.95850(17) 0.0834(14) Uani 1 1 d . . . . .
H2A H 0.7281 0.1658 0.9680 0.100 Uiso 1 1 calc R U . . .
C404 C 0.3716(3) 0.59346(18) 0.23370(13) 0.0625(9) Uani 1 1 d . . . . .
H404 H 0.3841 0.6442 0.2403 0.075 Uiso 1 1 calc R U . . .
C3A C 0.7281(3) 0.2521(2) 0.92199(15) 0.0701(11) Uani 1 1 d . . . . .
H3A H 0.7866 0.2385 0.9069 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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 2.0376(19) . ?
Mn1 N4 2.124(2) . ?
Mn1 N1 2.140(2) . ?
Mn1 N10 2.2013(19) . ?
Mn2 N8 2.036(2) . ?
Mn2 N3 2.1283(19) . ?
Mn2 N4 2.130(2) . ?
Mn2 N20 2.192(2) . ?
Mn3 N6 2.0315(19) . ?
Mn3 N2 2.132(2) . ?
Mn3 N3 2.138(2) . ?
Mn3 N30 2.1944(19) . ?
Mn4 N7 2.032(2) . ?
Mn4 N1 2.114(2) . ?
Mn4 N2 2.1381(19) . ?
Mn4 N40 2.202(2) . ?
N10 C102 1.335(3) . ?
N10 C106 1.337(3) . ?
N3 C31 1.413(3) . ?
N1 C11 1.421(3) . ?
N4 C41 1.424(3) . ?
N2 C21 1.418(3) . ?
N5 C51 1.373(3) . ?
N5 N6 1.450(3) . ?
N8 C81 1.366(3) . ?
N8 N7 1.451(3) . ?
N6 C61 1.377(3) . ?
N7 C71 1.373(3) . ?
N30 C306 1.314(4) . ?
N30 C302 1.324(4) . ?
N40 C402 1.327(4) . ?
N40 C406 1.339(4) . ?
C51 C56 1.412(3) . ?
C51 C52 1.416(3) . ?
C61 C62 1.406(3) . ?
C61 C66 1.418(3) . ?
N20 C206 1.340(3) . ?
N20 C202 1.340(3) . ?
C22 C23 1.374(4) . ?
C22 C21 1.382(4) . ?
C21 C26 1.409(4) . ?
C23 C24 1.381(4) . ?
C26 C25 1.402(4) . ?
C24 C25 1.377(4) . ?
C66 C65 1.381(4) . ?
C65 C64 1.377(5) . ?
C64 C63 1.384(5) . ?
C62 C63 1.395(4) . ?
C86 C85 1.376(4) . ?
C86 C81 1.421(3) . ?
C81 C82 1.408(3) . ?
C85 C84 1.385(4) . ?
C82 C83 1.390(4) . ?
C83 C84 1.381(4) . ?
C71 C76 1.407(4) . ?
C71 C72 1.416(3) . ?
C72 C73 1.386(3) . ?
C76 C75 1.394(4) . ?
C73 C74 1.387(4) . ?
C74 C75 1.380(4) . ?
C202 C203 1.383(4) . ?
C206 C205 1.380(4) . ?
C204 C203 1.372(4) . ?
C204 C205 1.384(4) . ?
C31 C32 1.378(4) . ?
C31 C36 1.416(4) . ?
C34 C35 1.372(6) . ?
C34 C33 1.380(6) . ?
C36 C35 1.402(4) . ?
C33 C32 1.382(4) . ?
C304 C303 1.336(5) . ?
C304 C305 1.348(5) . ?
C302 C303 1.379(4) . ?
C305 C306 1.384(4) . ?
C52 C53 1.382(4) . ?
C56 C55 1.381(4) . ?
C55 C54 1.387(4) . ?
C53 C54 1.386(4) . ?
C41 C46 1.383(4) . ?
C41 C42 1.409(4) . ?
C46 C45 1.376(4) . ?
C42 C43 1.420(5) . ?
C44 C45 1.363(6) . ?
C44 C43 1.386(6) . ?
C402 C403 1.380(4) . ?
C403 C404 1.375(5) . ?
C406 C405 1.381(4) . ?
C405 C404 1.370(5) . ?
C11 C16 1.383(3) . ?
C11 C12 1.407(3) . ?
C16 C15 1.382(4) . ?
C14 C13 1.373(4) . ?
C14 C15 1.383(4) . ?
C12 C13 1.396(4) . ?
C102 C103 1.385(4) . ?
C104 C105 1.374(4) . ?
C104 C103 1.377(4) . ?
C106 C105 1.379(4) . ?
C4A C5A 1.359(5) . ?
C4A C3A 1.360(5) . ?
N1A C6A 1.325(6) . ?
N1A C2A 1.333(5) . ?
C5A C6A 1.380(6) . ?
C2A C3A 1.367(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 N4 121.84(8) . . ?
N5 Mn1 N1 99.43(8) . . ?
N4 Mn1 N1 112.11(8) . . ?
N5 Mn1 N10 110.66(7) . . ?
N4 Mn1 N10 105.13(8) . . ?
N1 Mn1 N10 106.96(7) . . ?
N8 Mn2 N3 123.58(8) . . ?
N8 Mn2 N4 98.14(8) . . ?
N3 Mn2 N4 113.05(8) . . ?
N8 Mn2 N20 108.51(8) . . ?
N3 Mn2 N20 105.12(7) . . ?
N4 Mn2 N20 107.63(7) . . ?
N6 Mn3 N2 120.27(8) . . ?
N6 Mn3 N3 99.95(8) . . ?
N2 Mn3 N3 115.74(8) . . ?
N6 Mn3 N30 109.83(8) . . ?
N2 Mn3 N30 104.27(8) . . ?
N3 Mn3 N30 106.12(7) . . ?
N7 Mn4 N1 122.52(8) . . ?
N7 Mn4 N2 98.24(8) . . ?
N1 Mn4 N2 112.99(8) . . ?
N7 Mn4 N40 109.31(8) . . ?
N1 Mn4 N40 109.28(8) . . ?
N2 Mn4 N40 102.35(8) . . ?
C102 N10 C106 117.2(2) . . ?
C102 N10 Mn1 118.09(17) . . ?
C106 N10 Mn1 124.53(17) . . ?
C31 N3 Mn2 118.22(15) . . ?
C31 N3 Mn3 117.34(15) . . ?
Mn2 N3 Mn3 103.92(8) . . ?
C11 N1 Mn4 117.52(15) . . ?
C11 N1 Mn1 113.10(14) . . ?
Mn4 N1 Mn1 107.15(8) . . ?
C41 N4 Mn1 119.65(15) . . ?
C41 N4 Mn2 110.77(14) . . ?
Mn1 N4 Mn2 107.38(9) . . ?
C21 N2 Mn3 115.67(15) . . ?
C21 N2 Mn4 113.76(15) . . ?
Mn3 N2 Mn4 106.60(9) . . ?
C51 N5 N6 114.62(17) . . ?
C51 N5 Mn1 132.05(15) . . ?
N6 N5 Mn1 112.20(13) . . ?
C81 N8 N7 114.97(19) . . ?
C81 N8 Mn2 128.01(15) . . ?
N7 N8 Mn2 114.86(14) . . ?
C61 N6 N5 114.84(18) . . ?
C61 N6 Mn3 131.85(16) . . ?
N5 N6 Mn3 113.30(13) . . ?
C71 N7 N8 115.38(19) . . ?
C71 N7 Mn4 129.56(16) . . ?
N8 N7 Mn4 114.17(13) . . ?
C306 N30 C302 115.6(2) . . ?
C306 N30 Mn3 119.58(18) . . ?
C302 N30 Mn3 124.77(19) . . ?
C402 N40 C406 117.1(2) . . ?
C402 N40 Mn4 123.8(2) . . ?
C406 N40 Mn4 117.34(17) . . ?
N5 C51 C56 124.4(2) . . ?
N5 C51 C52 119.2(2) . . ?
C56 C51 C52 116.4(2) . . ?
N6 C61 C62 124.5(2) . . ?
N6 C61 C66 118.7(2) . . ?
C62 C61 C66 116.7(2) . . ?
C206 N20 C202 117.6(2) . . ?
C206 N20 Mn2 121.60(16) . . ?
C202 N20 Mn2 120.76(17) . . ?
C23 C22 C21 121.4(3) . . ?
C22 C21 C26 118.2(2) . . ?
C22 C21 N2 120.4(2) . . ?
C26 C21 N2 121.5(2) . . ?
C22 C23 C24 120.2(3) . . ?
C25 C26 C21 120.2(2) . . ?
C25 C24 C23 120.3(3) . . ?
C24 C25 C26 119.5(3) . . ?
C65 C66 C61 121.6(3) . . ?
C64 C65 C66 120.9(3) . . ?
C65 C64 C63 118.8(3) . . ?
C63 C62 C61 120.5(3) . . ?
C64 C63 C62 121.5(3) . . ?
C85 C86 C81 121.9(2) . . ?
N8 C81 C82 124.8(2) . . ?
N8 C81 C86 118.9(2) . . ?
C82 C81 C86 116.3(2) . . ?
C86 C85 C84 121.0(3) . . ?
C83 C82 C81 120.6(3) . . ?
C84 C83 C82 122.0(3) . . ?
C83 C84 C85 118.1(3) . . ?
N7 C71 C76 125.4(2) . . ?
N7 C71 C72 118.0(2) . . ?
C76 C71 C72 116.5(2) . . ?
C73 C72 C71 121.6(2) . . ?
C75 C76 C71 120.7(3) . . ?
C72 C73 C74 121.0(3) . . ?
C75 C74 C73 118.2(2) . . ?
C74 C75 C76 122.0(3) . . ?
N20 C202 C203 122.7(3) . . ?
N20 C206 C205 123.2(2) . . ?
C203 C204 C205 119.0(3) . . ?
C206 C205 C204 118.5(3) . . ?
C204 C203 C202 119.1(3) . . ?
C32 C31 N3 121.9(2) . . ?
C32 C31 C36 117.7(3) . . ?
N3 C31 C36 120.4(2) . . ?
C35 C34 C33 120.7(3) . . ?
C35 C36 C31 120.4(3) . . ?
C34 C33 C32 119.8(4) . . ?
C31 C32 C33 121.8(3) . . ?
C34 C35 C36 119.4(3) . . ?
C303 C304 C305 118.4(3) . . ?
N30 C302 C303 123.6(3) . . ?
C304 C305 C306 118.9(3) . . ?
C304 C303 C302 119.5(3) . . ?
N30 C306 C305 123.9(3) . . ?
C53 C52 C51 121.5(2) . . ?
C55 C56 C51 121.0(2) . . ?
C56 C55 C54 121.8(2) . . ?
C52 C53 C54 121.1(2) . . ?
C53 C54 C55 118.2(2) . . ?
C46 C41 C42 119.2(3) . . ?
C46 C41 N4 120.1(2) . . ?
C42 C41 N4 120.7(3) . . ?
C45 C46 C41 121.0(3) . . ?
C41 C42 C43 118.8(4) . . ?
C45 C44 C43 120.3(3) . . ?
C44 C43 C42 119.8(3) . . ?
C44 C45 C46 120.8(4) . . ?
N40 C402 C403 123.1(3) . . ?
C404 C403 C402 118.9(3) . . ?
N40 C406 C405 123.5(3) . . ?
C404 C405 C406 118.2(3) . . ?
C16 C11 C12 118.5(2) . . ?
C16 C11 N1 120.0(2) . . ?
C12 C11 N1 121.4(2) . . ?
C15 C16 C11 121.0(3) . . ?
C13 C14 C15 120.3(3) . . ?
C16 C15 C14 120.0(3) . . ?
C13 C12 C11 120.1(3) . . ?
C14 C13 C12 119.9(3) . . ?
N10 C102 C103 123.1(3) . . ?
C105 C104 C103 118.8(3) . . ?
N10 C106 C105 123.3(3) . . ?
C104 C105 C106 118.9(3) . . ?
C104 C103 C102 118.7(3) . . ?
C5A C4A C3A 118.2(4) . . ?
C6A N1A C2A 115.1(4) . . ?
C4A C5A C6A 118.7(4) . . ?
N1A C6A C5A 124.4(3) . . ?
N1A C2A C3A 124.2(4) . . ?
C405 C404 C403 119.1(3) . . ?
C4A C3A C2A 119.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C51 N5 N6 C61 82.1(2) . . . . ?
Mn1 N5 N6 C61 -108.48(17) . . . . ?
C51 N5 N6 Mn3 -98.96(18) . . . . ?
Mn1 N5 N6 Mn3 70.44(15) . . . . ?
C81 N8 N7 C71 -93.0(2) . . . . ?
Mn2 N8 N7 C71 102.35(19) . . . . ?
C81 N8 N7 Mn4 96.79(19) . . . . ?
Mn2 N8 N7 Mn4 -67.89(17) . . . . ?
N6 N5 C51 C56 0.4(3) . . . . ?
Mn1 N5 C51 C56 -166.30(17) . . . . ?
N6 N5 C51 C52 -179.50(19) . . . . ?
Mn1 N5 C51 C52 13.8(3) . . . . ?
N5 N6 C61 C62 -1.0(3) . . . . ?
Mn3 N6 C61 C62 -179.69(18) . . . . ?
N5 N6 C61 C66 -179.93(18) . . . . ?
Mn3 N6 C61 C66 1.4(3) . . . . ?
C23 C22 C21 C26 4.1(4) . . . . ?
C23 C22 C21 N2 -175.0(2) . . . . ?
Mn3 N2 C21 C22 60.5(3) . . . . ?
Mn4 N2 C21 C22 -63.4(3) . . . . ?
Mn3 N2 C21 C26 -118.5(2) . . . . ?
Mn4 N2 C21 C26 117.6(2) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C21 C26 C25 -4.9(4) . . . . ?
N2 C21 C26 C25 174.2(2) . . . . ?
C22 C23 C24 C25 -2.8(5) . . . . ?
C23 C24 C25 C26 1.9(5) . . . . ?
C21 C26 C25 C24 2.0(4) . . . . ?
N6 C61 C66 C65 -178.8(2) . . . . ?
C62 C61 C66 C65 2.2(3) . . . . ?
C61 C66 C65 C64 -1.4(4) . . . . ?
C66 C65 C64 C63 -0.5(4) . . . . ?
N6 C61 C62 C63 179.9(2) . . . . ?
C66 C61 C62 C63 -1.1(4) . . . . ?
C65 C64 C63 C62 1.6(4) . . . . ?
C61 C62 C63 C64 -0.7(4) . . . . ?
N7 N8 C81 C82 4.0(3) . . . . ?
Mn2 N8 C81 C82 166.33(19) . . . . ?
N7 N8 C81 C86 -174.99(19) . . . . ?
Mn2 N8 C81 C86 -12.7(3) . . . . ?
C85 C86 C81 N8 177.6(2) . . . . ?
C85 C86 C81 C82 -1.5(3) . . . . ?
C81 C86 C85 C84 0.4(4) . . . . ?
N8 C81 C82 C83 -176.7(2) . . . . ?
C86 C81 C82 C83 2.3(4) . . . . ?
C81 C82 C83 C84 -2.1(4) . . . . ?
C82 C83 C84 C85 0.8(5) . . . . ?
C86 C85 C84 C83 0.0(4) . . . . ?
N8 N7 C71 C76 -0.8(3) . . . . ?
Mn4 N7 C71 C76 167.63(19) . . . . ?
N8 N7 C71 C72 -179.20(19) . . . . ?
Mn4 N7 C71 C72 -10.8(3) . . . . ?
N7 C71 C72 C73 178.2(2) . . . . ?
C76 C71 C72 C73 -0.4(3) . . . . ?
N7 C71 C76 C75 -177.1(2) . . . . ?
C72 C71 C76 C75 1.3(4) . . . . ?
C71 C72 C73 C74 -0.7(4) . . . . ?
C72 C73 C74 C75 0.8(4) . . . . ?
C73 C74 C75 C76 0.1(4) . . . . ?
C71 C76 C75 C74 -1.2(4) . . . . ?
C206 N20 C202 C203 -0.6(4) . . . . ?
Mn2 N20 C202 C203 176.2(2) . . . . ?
C202 N20 C206 C205 1.1(4) . . . . ?
Mn2 N20 C206 C205 -175.7(2) . . . . ?
N20 C206 C205 C204 -0.8(4) . . . . ?
C203 C204 C205 C206 -0.1(5) . . . . ?
C205 C204 C203 C202 0.5(4) . . . . ?
N20 C202 C203 C204 -0.1(4) . . . . ?
Mn2 N3 C31 C32 -66.1(3) . . . . ?
Mn3 N3 C31 C32 59.7(3) . . . . ?
Mn2 N3 C31 C36 114.2(2) . . . . ?
Mn3 N3 C31 C36 -120.0(2) . . . . ?
C32 C31 C36 C35 3.3(4) . . . . ?
N3 C31 C36 C35 -177.0(3) . . . . ?
C35 C34 C33 C32 1.5(5) . . . . ?
N3 C31 C32 C33 177.7(3) . . . . ?
C36 C31 C32 C33 -2.5(4) . . . . ?
C34 C33 C32 C31 0.2(5) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C31 C36 C35 C34 -1.6(5) . . . . ?
C306 N30 C302 C303 -1.4(5) . . . . ?
Mn3 N30 C302 C303 -178.4(3) . . . . ?
C303 C304 C305 C306 -4.1(6) . . . . ?
C305 C304 C303 C302 3.9(6) . . . . ?
N30 C302 C303 C304 -1.2(6) . . . . ?
C302 N30 C306 C305 1.2(6) . . . . ?
Mn3 N30 C306 C305 178.4(3) . . . . ?
C304 C305 C306 N30 1.6(7) . . . . ?
N5 C51 C52 C53 -178.0(2) . . . . ?
C56 C51 C52 C53 2.0(3) . . . . ?
N5 C51 C56 C55 177.4(2) . . . . ?
C52 C51 C56 C55 -2.7(3) . . . . ?
C51 C56 C55 C54 1.2(4) . . . . ?
C51 C52 C53 C54 0.2(4) . . . . ?
C52 C53 C54 C55 -1.8(4) . . . . ?
C56 C55 C54 C53 1.1(4) . . . . ?
Mn1 N4 C41 C46 59.4(3) . . . . ?
Mn2 N4 C41 C46 -66.3(2) . . . . ?
Mn1 N4 C41 C42 -120.7(2) . . . . ?
Mn2 N4 C41 C42 113.6(2) . . . . ?
C42 C41 C46 C45 0.8(4) . . . . ?
N4 C41 C46 C45 -179.4(2) . . . . ?
C46 C41 C42 C43 -2.4(4) . . . . ?
N4 C41 C42 C43 177.8(2) . . . . ?
C45 C44 C43 C42 0.4(5) . . . . ?
C41 C42 C43 C44 1.8(5) . . . . ?
C43 C44 C45 C46 -2.1(5) . . . . ?
C41 C46 C45 C44 1.5(5) . . . . ?
C406 N40 C402 C403 1.9(5) . . . . ?
Mn4 N40 C402 C403 -162.6(3) . . . . ?
N40 C402 C403 C404 -1.7(6) . . . . ?
C402 N40 C406 C405 -1.1(4) . . . . ?
Mn4 N40 C406 C405 164.4(2) . . . . ?
N40 C406 C405 C404 0.0(5) . . . . ?
Mn4 N1 C11 C16 -62.4(3) . . . . ?
Mn1 N1 C11 C16 63.3(2) . . . . ?
Mn4 N1 C11 C12 118.9(2) . . . . ?
Mn1 N1 C11 C12 -115.4(2) . . . . ?
C12 C11 C16 C15 -0.9(4) . . . . ?
N1 C11 C16 C15 -179.7(2) . . . . ?
C11 C16 C15 C14 0.2(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C16 C11 C12 C13 0.7(4) . . . . ?
N1 C11 C12 C13 179.5(2) . . . . ?
C15 C14 C13 C12 -0.8(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C106 N10 C102 C103 -0.8(4) . . . . ?
Mn1 N10 C102 C103 174.5(2) . . . . ?
C102 N10 C106 C105 0.9(4) . . . . ?
Mn1 N10 C106 C105 -174.0(2) . . . . ?
C103 C104 C105 C106 -1.5(4) . . . . ?
N10 C106 C105 C104 0.2(5) . . . . ?
C105 C104 C103 C102 1.6(5) . . . . ?
N10 C102 C103 C104 -0.5(5) . . . . ?
C3A C4A C5A C6A -1.3(5) . . . . ?
C2A N1A C6A C5A 1.9(6) . . . . ?
C4A C5A C6A N1A -0.6(5) . . . . ?
C6A N1A C2A C3A -1.6(7) . . . . ?
C406 C405 C404 C403 0.2(5) . . . . ?
C402 C403 C404 C405 0.5(6) . . . . ?
C5A C4A C3A C2A 1.7(6) . . . . ?
N1A C2A C3A C4A -0.2(7) . . . . ?

_refine_diff_density_max         0.781
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 969607'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3tetragonalI

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 Cl8 Mn4 N12'
_chemical_formula_sum            'C72 H72 Cl8 Mn4 N12'
_chemical_formula_weight         1608.77

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'
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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   18.311(4)
_cell_length_b                   18.311(4)
_cell_length_c                   47.150(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15810(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.416
_cell_measurement_theta_max      26.332

_exptl_crystal_description       block
_exptl_crystal_colour            red/orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             6592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.942
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5503
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
26149 Corrected reflections written to file 
 Estimated minimum and maximum transmission:  0.5503  0.7454
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.2000
 Lambda/2 correction factor = 0.0015
;

_exptl_special_details           
;
 Crystal was grown at -40 C from pyridine/pentane vapor diffusion.
The crystal was selected and mounted on a MiTeGen loop for data
collection.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24305
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.386
_diffrn_reflns_theta_max         26.671
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4129
_reflns_number_gt                3268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COSMO (Bruker-AXS)'
_computing_cell_refinement       'SAINT (Bruker-AXS)'
_computing_data_reduction        'SADABS (Bruker-AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    XL
_computing_publication_material  'APEX2 Report Generator (Bruker-AXS)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+41.9246P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4129
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1310
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.57842(2) 0.31514(2) 0.10082(2) 0.03475(14) Uani 1 1 d . . . . .
N4 N 0.48160(12) 0.37446(12) 0.11207(5) 0.0365(5) Uani 1 1 d . . . . .
H4B H 0.4459 0.3633 0.0966 0.044 Uiso 1 1 calc R U . . .
N3 N 0.53947(11) 0.25237(13) 0.06853(4) 0.0381(5) Uani 1 1 d . . . . .
C14 C 0.57289(14) 0.20631(15) 0.04971(5) 0.0372(6) Uani 1 1 d . . . . .
N2 N 0.65675(13) 0.39595(13) 0.08525(6) 0.0473(6) Uani 1 1 d . . . . .
C12 C 0.65052(15) 0.20737(16) 0.04788(6) 0.0404(6) Uani 1 1 d . . . . .
H12A H 0.6773 0.2409 0.0592 0.048 Uiso 1 1 calc R U . . .
C11 C 0.53627(17) 0.15742(16) 0.03161(6) 0.0459(7) Uani 1 1 d . . . . .
H11A H 0.4844 0.1564 0.0314 0.055 Uiso 1 1 calc R U . . .
C10 C 0.53578(16) 0.48625(16) 0.13000(6) 0.0472(7) Uani 1 1 d . . . . .
H10A H 0.5599 0.4586 0.1442 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5753(2) 0.11051(19) 0.01399(7) 0.0580(8) Uani 1 1 d . . . . .
H9A H 0.5494 0.0772 0.0023 0.070 Uiso 1 1 calc R U . . .
C8 C 0.68750(17) 0.16083(17) 0.03010(6) 0.0486(7) Uani 1 1 d . . . . .
H8A H 0.7393 0.1626 0.0294 0.058 Uiso 1 1 calc R U . . .
C7 C 0.49143(14) 0.45110(14) 0.11084(6) 0.0385(6) Uani 1 1 d . . . . .
C13 C 0.65055(19) 0.11127(18) 0.01313(7) 0.0564(8) Uani 1 1 d . . . . .
H13A H 0.6765 0.0786 0.0012 0.068 Uiso 1 1 calc R U . . .
C6 C 0.5125(3) 0.6017(2) 0.10850(12) 0.0984(17) Uani 1 1 d . . . . .
H6A H 0.5196 0.6530 0.1078 0.118 Uiso 1 1 calc R U . . .
C5 C 0.4580(2) 0.4925(2) 0.09002(10) 0.0835(13) Uani 1 1 d . . . . .
H5A H 0.4275 0.4698 0.0763 0.100 Uiso 1 1 calc R U . . .
C3 C 0.5460(2) 0.56103(19) 0.12898(9) 0.0657(9) Uani 1 1 d . . . . .
H3B H 0.5764 0.5842 0.1426 0.079 Uiso 1 1 calc R U . . .
C2 C 0.4692(3) 0.5682(2) 0.08924(14) 0.126(2) Uani 1 1 d . . . . .
H2A H 0.4461 0.5964 0.0749 0.151 Uiso 1 1 calc R U . . .
C17 C 0.7468(4) 0.5091(3) 0.06920(13) 0.113(2) Uani 1 1 d . . . . .
H17A H 0.7766 0.5514 0.0677 0.136 Uiso 1 1 calc R U . A 1
C15 C 0.7777(5) 0.4421(6) 0.0787(2) 0.080(3) Uani 0.513(13) 1 d . . P B 1
H15A H 0.8289 0.4335 0.0793 0.096 Uiso 0.513(13) 1 calc R U P B 1
C4 C 0.7271(4) 0.3907(4) 0.0872(2) 0.055(2) Uani 0.513(13) 1 d . . P B 1
H4A H 0.7458 0.3469 0.0952 0.066 Uiso 0.513(13) 1 calc R U P B 1
C1 C 0.6320(7) 0.4573(6) 0.0700(3) 0.063(3) Uani 0.513(13) 1 d . . P B 1
H1A H 0.5818 0.4593 0.0650 0.076 Uiso 0.513(13) 1 calc R U P B 1
C16 C 0.6744(10) 0.5126(7) 0.0622(3) 0.077(4) Uani 0.513(13) 1 d . . P B 1
H16A H 0.6551 0.5532 0.0521 0.093 Uiso 0.513(13) 1 calc R U P B 1
C1A C 0.6483(10) 0.4290(12) 0.0647(4) 0.126(8) Uani 0.487(13) 1 d . . P B 2
H1AA H 0.6078 0.4166 0.0530 0.151 Uiso 0.487(13) 1 calc R U P B 2
C16A C 0.6948(15) 0.4877(15) 0.0554(4) 0.182(12) Uani 0.487(13) 1 d . . P B 2
H16B H 0.6844 0.5107 0.0378 0.219 Uiso 0.487(13) 1 calc R U P B 2
C4A C 0.7090(7) 0.4212(8) 0.1036(3) 0.096(5) Uani 0.487(13) 1 d . . P B 2
H4AA H 0.7161 0.3975 0.1213 0.115 Uiso 0.487(13) 1 calc R U P B 2
C15A C 0.7510(7) 0.4805(8) 0.0965(3) 0.108(6) Uani 0.487(13) 1 d . . P B 2
H15B H 0.7826 0.5019 0.1102 0.130 Uiso 0.487(13) 1 calc R U P B 2
Cl2 Cl 0.87224(14) 0.26260(11) 0.05310(3) 0.1673(10) Uani 1 1 d . . . . .
C21 C 0.8945(8) 0.2889(4) 0.02102(16) 0.107(4) Uani 0.724(16) 1 d . . P C 1
H21A H 0.8779 0.2519 0.0071 0.129 Uiso 0.724(16) 1 calc R U P C 1
H21B H 0.9483 0.2929 0.0196 0.129 Uiso 0.724(16) 1 calc R U P C 1
Cl1 Cl 0.8552(6) 0.3724(7) 0.01301(13) 0.217(3) Uani 0.724(16) 1 d . . P C 1
C21A C 0.836(2) 0.316(3) 0.0250(8) 0.19(3) Uani 0.276(16) 1 d . . P C 2
H21C H 0.8332 0.2836 0.0082 0.234 Uiso 0.276(16) 1 calc R U P C 2
H21D H 0.7847 0.3276 0.0302 0.234 Uiso 0.276(16) 1 calc R U P C 2
Cl1A Cl 0.8737(5) 0.3928(4) 0.01443(13) 0.080(3) Uani 0.276(16) 1 d . . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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 N3 2.037(2) . ?
Mn1 N4 2.122(2) 27_565 ?
Mn1 N4 2.146(2) . ?
Mn1 N2 2.188(2) . ?
N4 C7 1.416(3) . ?
N4 Mn1 2.122(2) 20_656 ?
N3 C14 1.369(3) . ?
N3 N3 1.448(4) 10_554 ?
C14 C11 1.407(4) . ?
C14 C12 1.424(4) . ?
N2 C1A 1.155(15) . ?
N2 C4 1.295(8) . ?
N2 C4A 1.371(11) . ?
N2 C1 1.409(12) . ?
C12 C8 1.374(4) . ?
C11 C9 1.392(4) . ?
C10 C7 1.375(4) . ?
C10 C3 1.383(5) . ?
C9 C13 1.379(5) . ?
C8 C13 1.386(5) . ?
C7 C5 1.384(4) . ?
C6 C2 1.353(7) . ?
C6 C3 1.364(6) . ?
C5 C2 1.401(6) . ?
C17 C16A 1.22(2) . ?
C17 C16 1.37(2) . ?
C17 C15A 1.394(12) . ?
C17 C15 1.424(12) . ?
C15 C4 1.379(10) . ?
C1 C16 1.33(2) . ?
C1A C16A 1.44(2) . ?
C4A C15A 1.372(12) . ?
Cl2 C21 1.639(7) . ?
Cl2 C21A 1.78(3) . ?
C21 Cl1 1.731(11) . ?
C21A Cl1A 1.65(2) . ?

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
N3 Mn1 N4 121.86(9) . 27_565 ?
N3 Mn1 N4 100.44(8) . . ?
N4 Mn1 N4 109.17(7) 27_565 . ?
N3 Mn1 N2 111.13(9) . . ?
N4 Mn1 N2 106.79(9) 27_565 . ?
N4 Mn1 N2 106.39(9) . . ?
C7 N4 Mn1 118.60(17) . 20_656 ?
C7 N4 Mn1 112.74(17) . . ?
Mn1 N4 Mn1 109.63(9) 20_656 . ?
C14 N3 N3 114.2(2) . 10_554 ?
C14 N3 Mn1 132.52(17) . . ?
N3 N3 Mn1 112.54(14) 10_554 . ?
N3 C14 C11 124.9(2) . . ?
N3 C14 C12 118.5(2) . . ?
C11 C14 C12 116.6(3) . . ?
C1A N2 C4A 116.7(8) . . ?
C4 N2 C1 114.5(7) . . ?
C1A N2 Mn1 123.3(7) . . ?
C4 N2 Mn1 125.4(4) . . ?
C4A N2 Mn1 118.2(4) . . ?
C1 N2 Mn1 120.0(6) . . ?
C8 C12 C14 121.4(3) . . ?
C9 C11 C14 120.7(3) . . ?
C7 C10 C3 121.4(3) . . ?
C13 C9 C11 121.6(3) . . ?
C12 C8 C13 121.2(3) . . ?
C10 C7 C5 118.1(3) . . ?
C10 C7 N4 120.8(2) . . ?
C5 C7 N4 121.1(3) . . ?
C9 C13 C8 118.5(3) . . ?
C2 C6 C3 119.4(4) . . ?
C7 C5 C2 119.7(4) . . ?
C6 C3 C10 120.3(4) . . ?
C6 C2 C5 121.1(4) . . ?
C16A C17 C15A 114.5(8) . . ?
C16 C17 C15 120.2(7) . . ?
C4 C15 C17 114.3(8) . . ?
N2 C4 C15 126.8(8) . . ?
C16 C1 N2 124.2(13) . . ?
C1 C16 C17 117.6(12) . . ?
N2 C1A C16A 124.5(14) . . ?
C17 C16A C1A 122.8(13) . . ?
N2 C4A C15A 120.2(8) . . ?
C4A C15A C17 119.5(9) . . ?
Cl2 C21 Cl1 111.0(6) . . ?
Cl1A C21A Cl2 122.4(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 N3 C14 C11 -0.3(4) 10_554 . . . ?
Mn1 N3 C14 C11 168.7(2) . . . . ?
N3 N3 C14 C12 179.4(2) 10_554 . . . ?
Mn1 N3 C14 C12 -11.6(4) . . . . ?
N3 C14 C12 C8 177.8(3) . . . . ?
C11 C14 C12 C8 -2.5(4) . . . . ?
N3 C14 C11 C9 -177.3(3) . . . . ?
C12 C14 C11 C9 3.0(4) . . . . ?
C14 C11 C9 C13 -1.5(5) . . . . ?
C14 C12 C8 C13 0.3(4) . . . . ?
C3 C10 C7 C5 1.1(5) . . . . ?
C3 C10 C7 N4 179.8(3) . . . . ?
Mn1 N4 C7 C10 61.2(3) 20_656 . . . ?
Mn1 N4 C7 C10 -68.8(3) . . . . ?
Mn1 N4 C7 C5 -120.1(3) 20_656 . . . ?
Mn1 N4 C7 C5 109.9(3) . . . . ?
C11 C9 C13 C8 -0.7(5) . . . . ?
C12 C8 C13 C9 1.3(5) . . . . ?
C10 C7 C5 C2 -0.8(7) . . . . ?
N4 C7 C5 C2 -179.5(5) . . . . ?
C2 C6 C3 C10 0.1(8) . . . . ?
C7 C10 C3 C6 -0.8(6) . . . . ?
C3 C6 C2 C5 0.2(10) . . . . ?
C7 C5 C2 C6 0.1(10) . . . . ?
C16A C17 C15 C4 -40.8(15) . . . . ?
C16 C17 C15 C4 -16.3(13) . . . . ?
C15A C17 C15 C4 71.4(9) . . . . ?
C1A N2 C4 C15 33.9(14) . . . . ?
C4A N2 C4 C15 -80.7(11) . . . . ?
C1 N2 C4 C15 7.7(12) . . . . ?
Mn1 N2 C4 C15 -176.8(7) . . . . ?
C17 C15 C4 N2 5.2(13) . . . . ?
C1A N2 C1 C16 -82(2) . . . . ?
C4 N2 C1 C16 -11.2(14) . . . . ?
C4A N2 C1 C16 35.7(14) . . . . ?
Mn1 N2 C1 C16 173.1(9) . . . . ?
N2 C1 C16 C17 0.7(17) . . . . ?
C16A C17 C16 C1 70(2) . . . . ?
C15A C17 C16 C1 -40.1(15) . . . . ?
C15 C17 C16 C1 13.5(16) . . . . ?
C4 N2 C1A C16A -37(2) . . . . ?
C4A N2 C1A C16A 9(3) . . . . ?
C1 N2 C1A C16A 81(3) . . . . ?
Mn1 N2 C1A C16A 173.2(18) . . . . ?
C16 C17 C16A C1A -91(3) . . . . ?
C15A C17 C16A C1A -10(3) . . . . ?
C15 C17 C16A C1A 42(3) . . . . ?
N2 C1A C16A C17 -2(4) . . . . ?
C1A N2 C4A C15A -4(2) . . . . ?
C4 N2 C4A C15A 78.3(14) . . . . ?
C1 N2 C4A C15A -30.4(16) . . . . ?
Mn1 N2 C4A C15A -168.7(11) . . . . ?
N2 C4A C15A C17 -8(2) . . . . ?
C16A C17 C15A C4A 14(2) . . . . ?
C16 C17 C15A C4A 44.7(18) . . . . ?
C15 C17 C15A C4A -70.7(14) . . . . ?
C21A Cl2 C21 Cl1 29.1(15) . . . . ?
C21 Cl2 C21A Cl1A -65(3) . . . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 969608'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_squeeze

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Twisted Basket Mn4'
_chemical_melting_point          'not determined'
_chemical_formula_moiety         '[C48 H44 Mn4 N8] . [C5 H5 N]4'
_chemical_formula_sum            'C88 H84 Mn4 N16'
_chemical_formula_weight         1585.47

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   18.1979(16)
_cell_length_b                   22.599(2)
_cell_length_c                   40.496(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16654(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4341
_cell_measurement_theta_min      2.454
_cell_measurement_theta_max      20.41

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             6592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.646
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   
;
   11723 Corrected reflections written to file mo_1713_0m.hkl
 Estimated minimum and maximum transmission:  0.6669  0.7446
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.2000
 Lambda/2 correction factor = 0.0015
;

_exptl_special_details           
;
?   
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focused Sealed Tube'
_diffrn_measurement_device_type  'Kappa APEX II DUO'
_diffrn_measurement_method       'Omega Scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            11276
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.522
_diffrn_reflns_theta_max         20.820
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.582
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.582
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 0.487
_reflns_number_total             3678
_reflns_number_gt                3182
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.649
_reflns_Friedel_fraction_max     0.672
_reflns_Friedel_fraction_full    0.390

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COSMO (Bruker-AXS)'
_computing_cell_refinement       'SAINT (Bruker-AXS)'
_computing_data_reduction        'SADABS (Bruker-AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    XP
_computing_publication_material  'APEX2 Report Generator (Bruker-AXS)'

_refine_special_details          
;
  This structure exhibits heavy disorder amongst several of the rings     
(pyridine and phenyl) and the lattice solvent. The lattice solvent was  
unmodelable, and treated with SQUEEZE. The electron cout from SQUEEZE   
was 1362, almost identical to two pyridine solvent molecules per        
asymmetric unit (theory 1344). Ring groups remained disordered.         
The model was originally refined by constraining All disordered rings   
using AFIX 66, and fix their angles using the SAME command. After       
completion of refinement of this model, same commands were removed      
successfully.                                                           
Next, regular hexagon constraints were removed, and it was found that   
several of the rings refined well unconstrained, and were left. Those   
That did not refine well with AFIX 66 removed were switched to softer   
DFIX/DANG restraints. Due to correlation among the closely spaced rings 
a number of thermal restraints were applied.                            
For a historical record, SAME restraints and AFIX 66 constraints are    
left in the ins file, remarked out using the REM command. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²+2.1930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1116 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.030(14)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3678
_refine_ls_number_parameters     594
_refine_ls_number_restraints     292
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1031
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.027 0.025 0.049 4564 1362 ' '
_platon_squeeze_details          
;
This structure exhibits heavy disorder amongst several of the rings     
(pyridine and phenyl) and the lattice solvent. The lattice solvent was  
unmodelable, and treated with SQUEEZE. The electron cout from SQUEEZE   
was 1362, almost identical to two pyridine solvent molecules per        
asymmetric unit (theory 1344). 
;

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5111(3) 0.0309(2) 0.09333(17) 0.0628(15) Uani 1 1 d . . . . .
N3 N 0.5157(5) 0.1000(3) 0.17488(18) 0.094(2) Uani 1 1 d . . . . .
H3 H 0.4790 0.1033 0.1932 0.113 Uiso 1 1 calc R U . A 2
N6 N 0.3719(4) 0.0157(3) 0.14581(18) 0.0746(17) Uani 1 1 d . . . . .
H6 H 0.3687 -0.0141 0.1276 0.090 Uiso 1 1 calc R U . . .
C11 C 0.5726(4) 0.0427(3) 0.07479(19) 0.065(2) Uani 1 1 d . . . . .
C12 C 0.6024(5) 0.1006(3) 0.0759(2) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.5778 0.1306 0.0881 0.091 Uiso 1 1 calc R U . . .
C13 C 0.6668(6) 0.1140(4) 0.0595(3) 0.102(3) Uani 1 1 d . . . . .
H13A H 0.6865 0.1528 0.0613 0.122 Uiso 1 1 calc R U . . .
C14 C 0.7035(6) 0.0730(5) 0.0406(3) 0.113(3) Uani 1 1 d . . . . .
H14A H 0.7480 0.0828 0.0296 0.136 Uiso 1 1 calc R U . . .
C15 C 0.6733(6) 0.0170(4) 0.0380(2) 0.094(3) Uani 1 1 d . . . . .
H15A H 0.6967 -0.0118 0.0246 0.112 Uiso 1 1 calc R U . . .
C16 C 0.6111(5) 0.0025(3) 0.0544(2) 0.074(2) Uani 1 1 d . . . . .
H16A H 0.5924 -0.0366 0.0521 0.089 Uiso 1 1 calc R U . . .
N2 N 0.4141(7) 0.1555(5) 0.1078(4) 0.064(4) Uani 0.740(16) 1 d . . P B 1
C21 C 0.4315(7) 0.1656(5) 0.0756(3) 0.069(3) Uani 0.740(16) 1 d . . P B 1
H21A H 0.4578 0.1363 0.0636 0.083 Uiso 0.740(16) 1 calc R U P B 1
C22 C 0.4118(7) 0.2169(5) 0.0601(4) 0.097(4) Uani 0.740(16) 1 d . . P B 1
H22A H 0.4243 0.2239 0.0377 0.117 Uiso 0.740(16) 1 calc R U P B 1
C23 C 0.3720(8) 0.2595(7) 0.0787(5) 0.095(4) Uani 0.740(16) 1 d . . P B 1
H23A H 0.3591 0.2961 0.0688 0.114 Uiso 0.740(16) 1 calc R U P B 1
C24 C 0.3528(10) 0.2489(10) 0.1094(6) 0.109(6) Uani 0.740(16) 1 d . . P B 1
H24A H 0.3247 0.2771 0.1214 0.131 Uiso 0.740(16) 1 calc R U P B 1
C25 C 0.3745(7) 0.1949(6) 0.1246(4) 0.095(5) Uani 0.740(16) 1 d . . P B 1
H25A H 0.3607 0.1869 0.1468 0.113 Uiso 0.740(16) 1 calc R U P B 1
Mn1 Mn 0.45956(6) 0.07410(4) 0.13104(10) 0.0662(4) Uani 1 1 d . . . . .
N2A N 0.414(2) 0.1618(14) 0.1219(8) 0.107(18) Uani 0.260(16) 1 d D U P B 2
C21A C 0.386(2) 0.1692(12) 0.0917(8) 0.091(15) Uani 0.260(16) 1 d D U P B 2
H21B H 0.3928 0.1397 0.0753 0.109 Uiso 0.260(16) 1 calc R U P B 2
C22A C 0.345(3) 0.2198(16) 0.0845(8) 0.117(17) Uani 0.260(16) 1 d D U P B 2
H22B H 0.3251 0.2249 0.0630 0.141 Uiso 0.260(16) 1 calc R U P B 2
C23A C 0.335(3) 0.2631(15) 0.1086(8) 0.15(2) Uani 0.260(16) 1 d D U P B 2
H23B H 0.3074 0.2978 0.1038 0.176 Uiso 0.260(16) 1 calc R U P B 2
C24A C 0.365(3) 0.2543(14) 0.1398(7) 0.156(18) Uani 0.260(16) 1 d D U P B 2
H24B H 0.3590 0.2827 0.1568 0.187 Uiso 0.260(16) 1 calc R U P B 2
C25A C 0.405(3) 0.2025(15) 0.1452(7) 0.167(19) Uani 0.260(16) 1 d D U P B 2
H25B H 0.4256 0.1960 0.1664 0.201 Uiso 0.260(16) 1 calc R U P B 2
C41 C 0.4440(7) 0.0512(6) 0.2474(3) 0.086(3) Uani 0.910(19) 1 d . . P C 1
C42 C 0.4933(7) 0.0801(5) 0.2679(2) 0.085(3) Uani 0.910(19) 1 d . . P C 1
H42A H 0.5430 0.0673 0.2682 0.102 Uiso 0.910(19) 1 calc R U P C 1
C43 C 0.4735(11) 0.1259(6) 0.2877(3) 0.116(5) Uani 0.910(19) 1 d . . P C 1
H43A H 0.5086 0.1418 0.3026 0.140 Uiso 0.910(19) 1 calc R U P C 1
C44 C 0.4021(16) 0.1507(7) 0.2867(4) 0.161(8) Uani 0.910(19) 1 d . . P C 1
H44A H 0.3901 0.1864 0.2979 0.193 Uiso 0.910(19) 1 calc R U P C 1
C45 C 0.3509(11) 0.1195(10) 0.2684(4) 0.175(9) Uani 0.910(19) 1 d . . P C 1
H45A H 0.3006 0.1302 0.2700 0.210 Uiso 0.910(19) 1 calc R U P C 1
C46 C 0.3706(6) 0.0731(7) 0.2478(3) 0.105(4) Uani 0.910(19) 1 d . . P C 1
H46A H 0.3346 0.0557 0.2338 0.126 Uiso 0.910(19) 1 calc R U P C 1
N4 N 0.4622(3) 0.0068(3) 0.22505(17) 0.0747(18) Uani 1 1 d . . . . .
C41A C 0.434(4) 0.054(3) 0.2451(15) 0.080(18) Uiso 0.090(19) 1 d D U P C 2
C42A C 0.469(3) 0.103(3) 0.2587(15) 0.083(18) Uani 0.090(19) 1 d D U P C 2
H42B H 0.5163 0.1138 0.2512 0.099 Uiso 0.090(19) 1 calc R U P C 2
C43A C 0.435(3) 0.136(3) 0.2834(15) 0.080(18) Uani 0.090(19) 1 d D U P C 2
H43B H 0.4585 0.1691 0.2926 0.096 Uiso 0.090(19) 1 calc R U P C 2
C44A C 0.365(3) 0.119(3) 0.2943(15) 0.077(18) Uani 0.090(19) 1 d D U P C 2
H44B H 0.3419 0.1408 0.3111 0.093 Uiso 0.090(19) 1 calc R U P C 2
C45A C 0.330(3) 0.070(3) 0.2808(16) 0.076(18) Uani 0.090(19) 1 d D U P C 2
H45B H 0.2829 0.0589 0.2884 0.091 Uiso 0.090(19) 1 calc R U P C 2
C46A C 0.364(3) 0.037(3) 0.2562(15) 0.076(18) Uani 0.090(19) 1 d D U P C 2
H46B H 0.3402 0.0030 0.2470 0.091 Uiso 0.090(19) 1 calc R U P C 2
N5 N 0.312(2) -0.089(2) 0.2003(12) 0.14(2) Uani 0.185(15) 1 d D U P D 1
C51 C 0.307(3) -0.105(2) 0.2319(11) 0.14(2) Uani 0.185(15) 1 d D U P D 1
H51A H 0.3431 -0.0918 0.2473 0.166 Uiso 0.185(15) 1 calc R U P D 1
C52 C 0.250(3) -0.142(3) 0.2422(10) 0.14(2) Uani 0.185(15) 1 d D U P D 1
H52A H 0.2467 -0.1535 0.2647 0.169 Uiso 0.185(15) 1 calc R U P D 1
C53 C 0.198(2) -0.160(2) 0.2193(12) 0.143(19) Uani 0.185(15) 1 d D U P D 1
H53A H 0.1591 -0.1855 0.2259 0.171 Uiso 0.185(15) 1 calc R U P D 1
C54 C 0.204(2) -0.143(2) 0.1865(12) 0.145(19) Uani 0.185(15) 1 d D U P D 1
H54A H 0.1692 -0.1550 0.1706 0.174 Uiso 0.185(15) 1 calc R U P D 1
C55 C 0.263(2) -0.106(2) 0.1778(11) 0.139(19) Uani 0.185(15) 1 d D U P D 1
H55A H 0.2676 -0.0935 0.1555 0.167 Uiso 0.185(15) 1 calc R U P D 1
Mn2 Mn 0.40739(6) -0.03378(5) 0.18739(10) 0.0731(4) Uani 1 1 d . . . . .
N5A N 0.3101(8) -0.0770(7) 0.2088(3) 0.102(4) Uani 0.815(15) 1 d . . P D 2
C51A C 0.3187(10) -0.1263(7) 0.2273(3) 0.106(5) Uani 0.815(15) 1 d . . P D 2
H51B H 0.3672 -0.1402 0.2312 0.128 Uiso 0.815(15) 1 calc R U P D 2
C52A C 0.2608(14) -0.1577(8) 0.2408(4) 0.116(6) Uani 0.815(15) 1 d . . P D 2
H52B H 0.2684 -0.1946 0.2515 0.140 Uiso 0.815(15) 1 calc R U P D 2
C53A C 0.1926(12) -0.1334(11) 0.2383(4) 0.145(7) Uani 0.815(15) 1 d . . P D 2
H53B H 0.1533 -0.1491 0.2510 0.175 Uiso 0.815(15) 1 calc R U P D 2
C54A C 0.1803(9) -0.0877(10) 0.2180(5) 0.179(9) Uani 0.815(15) 1 d . . P D 2
H54B H 0.1316 -0.0757 0.2128 0.215 Uiso 0.815(15) 1 calc R U P D 2
C55A C 0.2402(9) -0.0583(7) 0.2046(4) 0.122(5) Uani 0.815(15) 1 d . . P D 2
H55B H 0.2317 -0.0235 0.1920 0.147 Uiso 0.815(15) 1 calc R U P D 2
C61 C 0.3035(5) 0.0427(3) 0.1461(2) 0.069(2) Uani 1 1 d . . . . .
C62 C 0.2890(6) 0.0860(5) 0.1698(3) 0.107(3) Uani 1 1 d . . . . .
H62A H 0.3268 0.0976 0.1846 0.129 Uiso 1 1 calc R U . . .
C63 C 0.2203(8) 0.1125(5) 0.1720(4) 0.132(4) Uani 1 1 d . . . . .
H63A H 0.2115 0.1413 0.1887 0.159 Uiso 1 1 calc R U . . .
C64 C 0.1640(10) 0.0977(7) 0.1501(4) 0.145(5) Uani 1 1 d . . . . .
H64A H 0.1164 0.1146 0.1521 0.174 Uiso 1 1 calc R U . . .
C65 C 0.1796(7) 0.0586(9) 0.1262(4) 0.162(7) Uani 1 1 d . . . . .
H65A H 0.1430 0.0504 0.1101 0.195 Uiso 1 1 calc R U . . .
C66 C 0.2487(6) 0.0287(5) 0.1238(2) 0.106(3) Uani 1 1 d . . . . .
H66A H 0.2567 -0.0002 0.1072 0.128 Uiso 1 1 calc R U . . .
C81 C 0.5090(8) 0.1657(8) 0.1782(5) 0.083(6) Uani 0.529(11) 1 d . U P E 1
C82 C 0.4687(10) 0.1970(7) 0.2015(4) 0.082(5) Uani 0.529(11) 1 d . U P E 1
H82A H 0.4372 0.1755 0.2159 0.098 Uiso 0.529(11) 1 calc R U P E 1
C83 C 0.4718(11) 0.2565(10) 0.2047(5) 0.107(6) Uani 0.529(11) 1 d . U P E 1
H83A H 0.4402 0.2767 0.2196 0.129 Uiso 0.529(11) 1 calc R U P E 1
C84 C 0.5217(13) 0.2869(10) 0.1860(6) 0.116(7) Uani 0.529(11) 1 d . U P E 1
H84A H 0.5274 0.3283 0.1889 0.139 Uiso 0.529(11) 1 calc R U P E 1
C85 C 0.5653(14) 0.2562(10) 0.1623(7) 0.137(8) Uani 0.529(11) 1 d . U P E 1
H85A H 0.5990 0.2770 0.1486 0.164 Uiso 0.529(11) 1 calc R U P E 1
C86 C 0.5571(10) 0.1944(10) 0.1596(5) 0.099(6) Uani 0.529(11) 1 d . U P E 1
H86A H 0.5864 0.1731 0.1442 0.119 Uiso 0.529(11) 1 calc R U P E 1
C91 C 0.5635(18) 0.1546(9) 0.1752(5) 0.097(6) Uani 0.471(11) 1 d . U P E 2
C92 C 0.6257(15) 0.1626(9) 0.1525(4) 0.106(6) Uani 0.471(11) 1 d . U P E 2
H92A H 0.6372 0.1324 0.1370 0.128 Uiso 0.471(11) 1 calc R U P E 2
C93 C 0.6667(15) 0.2126(9) 0.1535(5) 0.123(6) Uani 0.471(11) 1 d . U P E 2
H93A H 0.7067 0.2162 0.1385 0.148 Uiso 0.471(11) 1 calc R U P E 2
C94 C 0.6540(17) 0.2569(10) 0.1743(6) 0.135(7) Uani 0.471(11) 1 d . U P E 2
H94A H 0.6838 0.2914 0.1743 0.162 Uiso 0.471(11) 1 calc R U P E 2
C95 C 0.5942(18) 0.2509(10) 0.1965(6) 0.132(7) Uani 0.471(11) 1 d . U P E 2
H95A H 0.5823 0.2823 0.2111 0.159 Uiso 0.471(11) 1 calc R U P E 2
C96 C 0.5533(16) 0.1994(8) 0.1970(5) 0.115(6) Uani 0.471(11) 1 d . U P E 2
H96A H 0.5163 0.1953 0.2133 0.138 Uiso 0.471(11) 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
N1 C11 1.375(9) . ?
N1 N1 1.454(10) 2_655 ?
N1 Mn1 2.040(6) . ?
N3 C91 1.51(2) . ?
N3 Mn2 2.111(7) 2_655 ?
N3 Mn1 2.131(6) . ?
N6 C61 1.386(10) . ?
N6 Mn2 2.122(6) . ?
N6 Mn1 2.156(6) . ?
C11 C16 1.414(11) . ?
C11 C12 1.417(10) . ?
C12 C13 1.380(12) . ?
C13 C14 1.375(14) . ?
C14 C15 1.383(14) . ?
C15 C16 1.352(12) . ?
N2 C25 1.331(18) . ?
N2 C21 1.362(19) . ?
N2 Mn1 2.226(12) . ?
C21 C22 1.367(15) . ?
C22 C23 1.42(2) . ?
C23 C24 1.31(3) . ?
C24 C25 1.42(3) . ?
Mn1 N2A 2.18(3) . ?
N2A C25A 1.327(14) . ?
N2A C21A 1.340(14) . ?
C21A C22A 1.390(13) . ?
C22A C23A 1.396(14) . ?
C23A C24A 1.395(14) . ?
C24A C25A 1.390(14) . ?
C41 C42 1.387(15) . ?
C41 N4 1.391(12) . ?
C41 C46 1.426(15) . ?
C42 C43 1.358(16) . ?
C43 C44 1.41(2) . ?
C44 C45 1.38(2) . ?
C45 C46 1.387(19) . ?
N4 N4 1.409(12) 2_655 ?
N4 C41A 1.43(5) . ?
N4 Mn2 2.040(6) . ?
C41A C42A 1.388(15) . ?
C41A C46A 1.41(4) . ?
C42A C43A 1.391(14) . ?
C43A C44A 1.390(14) . ?
C44A C45A 1.388(14) . ?
C45A C46A 1.392(14) . ?
N5 C51 1.335(14) . ?
N5 C55 1.336(14) . ?
N5 Mn2 2.20(3) . ?
C51 C52 1.392(14) . ?
C52 C53 1.393(14) . ?
C53 C54 1.389(14) . ?
C54 C55 1.390(14) . ?
Mn2 N3 2.111(7) 2_655 ?
Mn2 N5A 2.199(12) . ?
N5A C51A 1.352(17) . ?
N5A C55A 1.352(19) . ?
C51A C52A 1.383(19) . ?
C52A C53A 1.36(3) . ?
C53A C54A 1.34(2) . ?
C54A C55A 1.386(18) . ?
C61 C66 1.382(12) . ?
C61 C62 1.396(13) . ?
C62 C63 1.389(15) . ?
C63 C64 1.395(19) . ?
C64 C65 1.34(2) . ?
C65 C66 1.431(18) . ?
C81 C86 1.32(3) . ?
C81 C82 1.39(2) . ?
C82 C83 1.35(2) . ?
C83 C84 1.37(3) . ?
C84 C85 1.43(3) . ?
C85 C86 1.41(3) . ?
C91 C96 1.35(3) . ?
C91 C92 1.47(3) . ?
C92 C93 1.36(2) . ?
C93 C94 1.33(3) . ?
C94 C95 1.42(4) . ?
C95 C96 1.38(3) . ?

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
C11 N1 N1 114.3(6) . 2_655 ?
C11 N1 Mn1 133.7(5) . . ?
N1 N1 Mn1 109.4(4) 2_655 . ?
C91 N3 Mn2 101.3(13) . 2_655 ?
C91 N3 Mn1 120.6(8) . . ?
Mn2 N3 Mn1 108.8(3) 2_655 . ?
C61 N6 Mn2 119.9(5) . . ?
C61 N6 Mn1 113.4(5) . . ?
Mn2 N6 Mn1 108.5(3) . . ?
N1 C11 C16 126.7(7) . . ?
N1 C11 C12 118.3(7) . . ?
C16 C11 C12 115.0(7) . . ?
C13 C12 C11 120.7(8) . . ?
C14 C13 C12 122.2(9) . . ?
C13 C14 C15 117.7(9) . . ?
C16 C15 C14 121.2(9) . . ?
C15 C16 C11 123.0(8) . . ?
C25 N2 C21 120.3(12) . . ?
C25 N2 Mn1 122.5(11) . . ?
C21 N2 Mn1 117.1(8) . . ?
N2 C21 C22 121.3(13) . . ?
C21 C22 C23 117.8(14) . . ?
C24 C23 C22 120.9(17) . . ?
C23 C24 C25 119.5(17) . . ?
N2 C25 C24 120.1(16) . . ?
N1 Mn1 N3 122.3(3) . . ?
N1 Mn1 N6 104.8(2) . . ?
N3 Mn1 N6 107.0(3) . . ?
N1 Mn1 N2A 118.9(10) . . ?
N3 Mn1 N2A 94.1(8) . . ?
N6 Mn1 N2A 108.9(12) . . ?
N1 Mn1 N2 104.5(4) . . ?
N3 Mn1 N2 107.6(4) . . ?
N6 Mn1 N2 110.4(4) . . ?
C25A N2A C21A 120.7(18) . . ?
C25A N2A Mn1 124.1(18) . . ?
C21A N2A Mn1 114.4(19) . . ?
N2A C21A C22A 120.0(16) . . ?
C21A C22A C23A 120.2(17) . . ?
C24A C23A C22A 118.6(17) . . ?
C25A C24A C23A 117.8(17) . . ?
N2A C25A C24A 122.7(18) . . ?
C42 C41 N4 125.2(11) . . ?
C42 C41 C46 115.8(10) . . ?
N4 C41 C46 118.8(10) . . ?
C43 C42 C41 122.8(13) . . ?
C42 C43 C44 121.9(13) . . ?
C45 C44 C43 115.5(13) . . ?
C44 C45 C46 122.3(16) . . ?
C45 C46 C41 120.8(13) . . ?
C41 N4 N4 112.9(7) . 2_655 ?
N4 N4 C41A 120(3) 2_655 . ?
C41 N4 Mn2 133.9(6) . . ?
N4 N4 Mn2 112.3(4) 2_655 . ?
C41A N4 Mn2 126(3) . . ?
C42A C41A C46A 120(2) . . ?
C42A C41A N4 131(4) . . ?
C46A C41A N4 107(4) . . ?
C41A C42A C43A 121(2) . . ?
C44A C43A C42A 119.1(18) . . ?
C45A C44A C43A 120.8(19) . . ?
C44A C45A C46A 121(2) . . ?
C45A C46A C41A 119(2) . . ?
C51 N5 C55 122.2(19) . . ?
C51 N5 Mn2 115(2) . . ?
C55 N5 Mn2 122(2) . . ?
N5 C51 C52 119.8(18) . . ?
C51 C52 C53 119.1(18) . . ?
C54 C53 C52 119.7(18) . . ?
C53 C54 C55 118.4(17) . . ?
N5 C55 C54 120.8(18) . . ?
N4 Mn2 N3 100.0(3) . 2_655 ?
N4 Mn2 N6 120.4(2) . . ?
N3 Mn2 N6 112.7(3) 2_655 . ?
N4 Mn2 N5A 107.3(3) . . ?
N3 Mn2 N5A 108.3(5) 2_655 . ?
N6 Mn2 N5A 107.5(4) . . ?
N4 Mn2 N5 117.6(14) . . ?
N3 Mn2 N5 100.5(16) 2_655 . ?
N6 Mn2 N5 104.1(12) . . ?
C51A N5A C55A 115.8(12) . . ?
C51A N5A Mn2 119.4(12) . . ?
C55A N5A Mn2 124.7(10) . . ?
N5A C51A C52A 123.7(15) . . ?
C53A C52A C51A 117.3(16) . . ?
C54A C53A C52A 120.6(16) . . ?
C53A C54A C55A 118.6(17) . . ?
N5A C55A C54A 122.8(15) . . ?
C66 C61 N6 122.8(8) . . ?
C66 C61 C62 118.2(9) . . ?
N6 C61 C62 119.0(7) . . ?
C63 C62 C61 121.2(11) . . ?
C62 C63 C64 121.0(13) . . ?
C65 C64 C63 117.5(14) . . ?
C64 C65 C66 123.1(13) . . ?
C61 C66 C65 118.8(11) . . ?
C86 C81 C82 119.0(17) . . ?
C83 C82 C81 123.4(18) . . ?
C82 C83 C84 118.2(18) . . ?
C83 C84 C85 120(2) . . ?
C86 C85 C84 118(2) . . ?
C81 C86 C85 121(2) . . ?
C96 C91 C92 114.9(19) . . ?
C96 C91 N3 123(2) . . ?
C92 C91 N3 122.6(16) . . ?
C93 C92 C91 121(2) . . ?
C94 C93 C92 123(2) . . ?
C93 C94 C95 118(2) . . ?
C96 C95 C94 120(2) . . ?
C91 C96 C95 123(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N1 C11 C16 5.4(10) 2_655 . . . ?
Mn1 N1 C11 C16 164.8(6) . . . . ?
N1 N1 C11 C12 -174.0(6) 2_655 . . . ?
Mn1 N1 C11 C12 -14.6(10) . . . . ?
N1 C11 C12 C13 175.8(8) . . . . ?
C16 C11 C12 C13 -3.6(11) . . . . ?
C11 C12 C13 C14 2.3(15) . . . . ?
C12 C13 C14 C15 0.6(16) . . . . ?
C13 C14 C15 C16 -1.9(16) . . . . ?
C14 C15 C16 C11 0.4(14) . . . . ?
N1 C11 C16 C15 -177.0(8) . . . . ?
C12 C11 C16 C15 2.4(11) . . . . ?
C25 N2 C21 C22 3(2) . . . . ?
Mn1 N2 C21 C22 -173.9(9) . . . . ?
N2 C21 C22 C23 0(2) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C25 2(3) . . . . ?
C21 N2 C25 C24 -3(2) . . . . ?
Mn1 N2 C25 C24 173.9(11) . . . . ?
C23 C24 C25 N2 0(2) . . . . ?
C25A N2A C21A C22A 0.0(5) . . . . ?
Mn1 N2A C21A C22A 170(3) . . . . ?
N2A C21A C22A C23A 0.0(4) . . . . ?
C21A C22A C23A C24A -0.1(10) . . . . ?
C22A C23A C24A C25A 0.0(13) . . . . ?
C21A N2A C25A C24A 0.0(10) . . . . ?
Mn1 N2A C25A C24A -170(3) . . . . ?
C23A C24A C25A N2A 0.0(13) . . . . ?
N4 C41 C42 C43 175.5(10) . . . . ?
C46 C41 C42 C43 0.8(17) . . . . ?
C41 C42 C43 C44 -5.2(19) . . . . ?
C42 C43 C44 C45 10(2) . . . . ?
C43 C44 C45 C46 -11(3) . . . . ?
C44 C45 C46 C41 7(3) . . . . ?
C42 C41 C46 C45 -1.5(19) . . . . ?
N4 C41 C46 C45 -176.6(12) . . . . ?
C42 C41 N4 N4 -0.3(14) . . . 2_655 ?
C46 C41 N4 N4 174.3(11) . . . 2_655 ?
C42 C41 N4 C41A -159(21) . . . . ?
C46 C41 N4 C41A 16(20) . . . . ?
C42 C41 N4 Mn2 -168.5(8) . . . . ?
C46 C41 N4 Mn2 6.1(17) . . . . ?
C41 N4 C41A C42A 45(17) . . . . ?
N4 N4 C41A C42A 22(6) 2_655 . . . ?
Mn2 N4 C41A C42A -144(4) . . . . ?
C41 N4 C41A C46A -122(21) . . . . ?
N4 N4 C41A C46A -145(3) 2_655 . . . ?
Mn2 N4 C41A C46A 49(4) . . . . ?
C46A C41A C42A C43A 0.0(4) . . . . ?
N4 C41A C42A C43A -166(7) . . . . ?
C41A C42A C43A C44A 0.1(4) . . . . ?
C42A C43A C44A C45A -0.2(10) . . . . ?
C43A C44A C45A C46A 0.3(13) . . . . ?
C44A C45A C46A C41A -0.2(13) . . . . ?
C42A C41A C46A C45A 0.0(9) . . . . ?
N4 C41A C46A C45A 169(6) . . . . ?
C55 N5 C51 C52 0.0(5) . . . . ?
Mn2 N5 C51 C52 -178(4) . . . . ?
N5 C51 C52 C53 0.0(4) . . . . ?
C51 C52 C53 C54 -0.1(10) . . . . ?
C52 C53 C54 C55 0.2(13) . . . . ?
C51 N5 C55 C54 0.1(10) . . . . ?
Mn2 N5 C55 C54 178(4) . . . . ?
C53 C54 C55 N5 -0.2(13) . . . . ?
C55A N5A C51A C52A 1(2) . . . . ?
Mn2 N5A C51A C52A -177.8(10) . . . . ?
N5A C51A C52A C53A -7(2) . . . . ?
C51A C52A C53A C54A 13(3) . . . . ?
C52A C53A C54A C55A -12(3) . . . . ?
C51A N5A C55A C54A -1(2) . . . . ?
Mn2 N5A C55A C54A 178.5(14) . . . . ?
C53A C54A C55A N5A 6(3) . . . . ?
Mn2 N6 C61 C66 -118.5(7) . . . . ?
Mn1 N6 C61 C66 111.1(7) . . . . ?
Mn2 N6 C61 C62 61.7(9) . . . . ?
Mn1 N6 C61 C62 -68.6(8) . . . . ?
C66 C61 C62 C63 3.1(14) . . . . ?
N6 C61 C62 C63 -177.2(9) . . . . ?
C61 C62 C63 C64 -1.5(17) . . . . ?
C62 C63 C64 C65 -2(2) . . . . ?
C63 C64 C65 C66 5(2) . . . . ?
N6 C61 C66 C65 179.5(8) . . . . ?
C62 C61 C66 C65 -0.8(12) . . . . ?
C64 C65 C66 C61 -3.3(18) . . . . ?
C86 C81 C82 C83 5(3) . . . . ?
C81 C82 C83 C84 -6(3) . . . . ?
C82 C83 C84 C85 4(3) . . . . ?
C83 C84 C85 C86 -2(4) . . . . ?
C82 C81 C86 C85 -3(3) . . . . ?
C84 C85 C86 C81 1(3) . . . . ?
Mn2 N3 C91 C96 -116(2) 2_655 . . . ?
Mn1 N3 C91 C96 124(2) . . . . ?
Mn2 N3 C91 C92 63(2) 2_655 . . . ?
Mn1 N3 C91 C92 -57(3) . . . . ?
C96 C91 C92 C93 -2(4) . . . . ?
N3 C91 C92 C93 179(2) . . . . ?
C91 C92 C93 C94 0(4) . . . . ?
C92 C93 C94 C95 0(4) . . . . ?
C93 C94 C95 C96 3(4) . . . . ?
C92 C91 C96 C95 5(4) . . . . ?
N3 C91 C96 C95 -177(2) . . . . ?
C94 C95 C96 C91 -5(4) . . . . ?

_refine_diff_density_max         0.210
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.035

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 998226'
