# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Karl Wieghardt'
_publ_contact_author_email       WIEGHARDT@MPI-MUELHEIM.MPG.DE

_publ_section_title              
;
A Structural, Spectroscopic and Computational Study of
the Molecular and Electronic Structure of a
[Bis(alpha-diiminato)manganese(II)] pi-Radical Complex
;
loop_
_publ_author_name
'Karl Wieghardt'
'Meenakshi Ghosh'
'Thomas Weyhermuller'

data_6261
_database_code_depnum_ccdc_archive 'CCDC 696724'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C56 H80 Mn N4), (C5 H12)'
_chemical_formula_sum            'C61 H92 Mn N4'
_chemical_formula_weight         936.33

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   13.2884(9)
_cell_length_b                   12.1349(9)
_cell_length_c                   17.4773(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.061(3)
_cell_angle_gamma                90.00
_cell_volume                     2811.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'opaque hexagonal prism'
_exptl_crystal_colour            'brownish black'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1022
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   'Bruker SADABS 2008/1'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       
'2332 images at 0.5 deg. stepwise rotation in omega and phi, 45 sec./frame'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52511
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         30.00
_reflns_number_total             8179
_reflns_number_gt                6845
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker AXS Collect Software'
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS Collect Software'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^ > 2sigma(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.
;

_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^)+(0.0613P)^2^+0.9206P] 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         8179
_refine_ls_number_parameters     343
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.039
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.7500 0.70518(2) 0.7500 0.02669(8) Uani 1 2 d S . .
N1 N 0.83377(8) 0.62221(9) 0.67048(6) 0.0306(2) Uani 1 1 d . . .
C2 C 0.77750(10) 0.61545(11) 0.60270(8) 0.0340(3) Uani 1 1 d . . .
C3 C 0.69568(10) 0.68999(11) 0.58964(7) 0.0332(3) Uani 1 1 d . . .
N4 N 0.67427(8) 0.75790(9) 0.64737(6) 0.0293(2) Uani 1 1 d . . .
C5 C 0.61072(10) 0.85282(11) 0.63127(7) 0.0334(3) Uani 1 1 d . A .
C6 C 0.50446(11) 0.84707(13) 0.63199(9) 0.0404(3) Uani 1 1 d . . .
C7 C 0.44909(13) 0.94483(15) 0.61986(11) 0.0537(4) Uani 1 1 d . . .
H7 H 0.3777 0.9425 0.6202 0.064 Uiso 1 1 calc R . .
C8 C 0.49591(15) 1.04442(15) 0.60742(12) 0.0609(5) Uani 1 1 d . . .
H8 H 0.4569 1.1098 0.6007 0.073 Uiso 1 1 calc R . .
C9 C 0.59947(15) 1.04861(14) 0.60474(11) 0.0553(4) Uani 1 1 d . A .
H9 H 0.6310 1.1170 0.5951 0.066 Uiso 1 1 calc R . .
C10 C 0.65881(12) 0.95403(12) 0.61603(9) 0.0403(3) Uani 1 1 d D . .
C11 C 0.93587(9) 0.58197(11) 0.67204(8) 0.0335(3) Uani 1 1 d . . .
C12 C 1.00508(10) 0.63143(12) 0.62377(9) 0.0384(3) Uani 1 1 d . . .
C13 C 1.10436(11) 0.59231(14) 0.62675(10) 0.0472(4) Uani 1 1 d . . .
H13 H 1.1506 0.6246 0.5943 0.057 Uiso 1 1 calc R . .
C14 C 1.13701(11) 0.50794(15) 0.67569(11) 0.0511(4) Uani 1 1 d . . .
H14 H 1.2047 0.4826 0.6767 0.061 Uiso 1 1 calc R . .
C15 C 1.07007(12) 0.46118(14) 0.72293(10) 0.0481(4) Uani 1 1 d . . .
H15 H 1.0928 0.4041 0.7571 0.058 Uiso 1 1 calc R . .
C16 C 0.96878(10) 0.49580(12) 0.72193(8) 0.0393(3) Uani 1 1 d . . .
C17 C 0.80091(13) 0.53245(15) 0.54193(10) 0.0510(4) Uani 1 1 d . . .
H17A H 0.8272 0.5708 0.4982 0.077 Uiso 1 1 calc R . .
H17B H 0.7392 0.4926 0.5248 0.077 Uiso 1 1 calc R . .
H17C H 0.8515 0.4801 0.5634 0.077 Uiso 1 1 calc R . .
C18 C 0.64216(14) 0.69609(16) 0.51053(9) 0.0530(4) Uani 1 1 d . . .
H18A H 0.6044 0.6278 0.4999 0.080 Uiso 1 1 calc R . .
H18B H 0.6919 0.7057 0.4723 0.080 Uiso 1 1 calc R . .
H18C H 0.5955 0.7587 0.5081 0.080 Uiso 1 1 calc R . .
C19 C 0.44776(12) 0.74018(15) 0.64423(12) 0.0540(4) Uani 1 1 d . . .
H19 H 0.4974 0.6832 0.6640 0.065 Uiso 1 1 calc R . .
C20 C 0.3941(2) 0.6974(3) 0.56904(19) 0.1106(12) Uani 1 1 d . . .
H20A H 0.3646 0.6249 0.5779 0.166 Uiso 1 1 calc R . .
H20B H 0.4429 0.6912 0.5298 0.166 Uiso 1 1 calc R . .
H20C H 0.3405 0.7490 0.5515 0.166 Uiso 1 1 calc R . .
C21 C 0.36706(17) 0.7515(2) 0.70074(13) 0.0749(6) Uani 1 1 d . . .
H21A H 0.3970 0.7820 0.7491 0.112 Uiso 1 1 calc R . .
H21B H 0.3381 0.6789 0.7102 0.112 Uiso 1 1 calc R . .
H21C H 0.3139 0.8009 0.6795 0.112 Uiso 1 1 calc R . .
C22 C 0.7718(3) 0.9608(6) 0.6064(2) 0.0464(4) Uani 0.697(4) 1 d PD A 1
H22 H 0.8020 0.8899 0.6262 0.056 Uiso 0.697(4) 1 calc PR A 1
C23 C 0.7905(3) 0.9670(4) 0.5207(2) 0.0813(11) Uani 0.697(4) 1 d PD A 1
H23A H 0.7613 0.9021 0.4942 0.122 Uiso 0.697(4) 1 calc PR A 1
H23B H 0.8633 0.9693 0.5147 0.122 Uiso 0.697(4) 1 calc PR A 1
H23C H 0.7589 1.0338 0.4984 0.122 Uiso 0.697(4) 1 calc PR A 1
C24 C 0.8262(3) 1.0534(4) 0.6516(3) 0.0926(14) Uani 0.697(4) 1 d PD A 1
H24A H 0.8984 1.0504 0.6438 0.139 Uiso 0.697(4) 1 calc PR A 1
H24B H 0.8162 1.0447 0.7063 0.139 Uiso 0.697(4) 1 calc PR A 1
H24C H 0.7988 1.1246 0.6337 0.139 Uiso 0.697(4) 1 calc PR A 1
C22X C 0.7729(6) 0.9614(14) 0.6120(5) 0.0464(4) Uani 0.303(4) 1 d PD A 2
H22X H 0.7987 0.8868 0.5989 0.056 Uiso 0.303(4) 1 calc PR A 2
C23X C 0.8011(6) 1.0430(9) 0.5495(5) 0.0813(11) Uani 0.303(4) 1 d PD A 2
H23D H 0.7714 1.0184 0.4995 0.122 Uiso 0.303(4) 1 calc PR A 2
H23E H 0.8746 1.0463 0.5483 0.122 Uiso 0.303(4) 1 calc PR A 2
H23F H 0.7751 1.1164 0.5609 0.122 Uiso 0.303(4) 1 calc PR A 2
C24X C 0.8216(7) 0.9951(8) 0.6901(6) 0.0926(14) Uani 0.303(4) 1 d PD A 2
H24D H 0.8949 1.0000 0.6874 0.139 Uiso 0.303(4) 1 calc PR A 2
H24E H 0.8061 0.9400 0.7285 0.139 Uiso 0.303(4) 1 calc PR A 2
H24F H 0.7952 1.0669 0.7046 0.139 Uiso 0.303(4) 1 calc PR A 2
C25 C 0.97894(12) 0.72897(14) 0.57084(10) 0.0484(4) Uani 1 1 d . . .
H25 H 0.9040 0.7384 0.5676 0.058 Uiso 1 1 calc R . .
C26 C 1.01147(18) 0.7103(2) 0.48877(13) 0.0738(6) Uani 1 1 d . . .
H26A H 0.9877 0.7718 0.4559 0.111 Uiso 1 1 calc R . .
H26B H 0.9821 0.6413 0.4684 0.111 Uiso 1 1 calc R . .
H26C H 1.0852 0.7059 0.4900 0.111 Uiso 1 1 calc R . .
C27 C 1.02634(16) 0.83503(17) 0.60427(16) 0.0698(6) Uani 1 1 d . . .
H27A H 1.0011 0.8492 0.6547 0.105 Uiso 1 1 calc R . .
H27B H 1.0084 0.8968 0.5699 0.105 Uiso 1 1 calc R . .
H27C H 1.0999 0.8270 0.6097 0.105 Uiso 1 1 calc R . .
C28 C 0.89759(13) 0.43271(14) 0.77038(10) 0.0498(4) Uani 1 1 d . . .
H28 H 0.8314 0.4723 0.7673 0.060 Uiso 1 1 calc R . .
C29 C 0.93506(19) 0.4251(2) 0.85487(13) 0.0751(6) Uani 1 1 d . . .
H29A H 0.9977 0.3823 0.8598 0.113 Uiso 1 1 calc R . .
H29B H 0.8838 0.3887 0.8837 0.113 Uiso 1 1 calc R . .
H29C H 0.9476 0.4994 0.8754 0.113 Uiso 1 1 calc R . .
C30 C 0.8797(2) 0.3173(2) 0.73676(18) 0.0921(8) Uani 1 1 d . . .
H30A H 0.8480 0.3234 0.6846 0.138 Uiso 1 1 calc R . .
H30B H 0.8354 0.2759 0.7688 0.138 Uiso 1 1 calc R . .
H30C H 0.9444 0.2788 0.7354 0.138 Uiso 1 1 calc R . .
C31 C 1.1099(6) 0.1245(9) 0.6938(10) 0.189(5) Uani 0.50 1 d PDU . .
H31A H 1.0724 0.0697 0.6619 0.283 Uiso 0.50 1 calc PR . .
H31B H 1.0860 0.1985 0.6793 0.283 Uiso 0.50 1 calc PR . .
H31C H 1.0991 0.1111 0.7479 0.283 Uiso 0.50 1 calc PR . .
C32 C 1.2203(6) 0.1153(8) 0.6818(7) 0.197(4) Uani 0.50 1 d PDU . .
H32A H 1.2300 0.1202 0.6262 0.236 Uiso 0.50 1 calc PR . .
H32B H 1.2452 0.0424 0.7001 0.236 Uiso 0.50 1 calc PR . .
C33 C 1.2816(6) 0.2048(6) 0.7237(5) 0.167(3) Uani 0.50 1 d PDU . .
H33A H 1.2454 0.2758 0.7174 0.200 Uiso 0.50 1 calc PR . .
H33B H 1.3472 0.2125 0.7006 0.200 Uiso 0.50 1 calc PR . .
C34 C 1.3004(8) 0.1792(6) 0.8091(5) 0.161(3) Uani 0.50 1 d PDU . .
H34A H 1.3399 0.2396 0.8347 0.194 Uiso 0.50 1 calc PR . .
H34B H 1.2350 0.1741 0.8328 0.194 Uiso 0.50 1 calc PR . .
C35 C 1.3572(9) 0.0716(8) 0.8205(8) 0.176(5) Uani 0.50 1 d PDU . .
H35A H 1.3647 0.0539 0.8753 0.264 Uiso 0.50 1 calc PR . .
H35B H 1.4240 0.0788 0.8007 0.264 Uiso 0.50 1 calc PR . .
H35C H 1.3196 0.0126 0.7929 0.264 Uiso 0.50 1 calc PR . .

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 0.02685(13) 0.02732(13) 0.02594(13) 0.000 0.00227(9) 0.000
N1 0.0282(5) 0.0323(5) 0.0315(5) -0.0021(4) 0.0023(4) 0.0039(4)
C2 0.0327(6) 0.0373(6) 0.0321(6) -0.0067(5) 0.0024(5) 0.0017(5)
C3 0.0324(6) 0.0386(7) 0.0281(6) -0.0015(5) -0.0001(5) 0.0013(5)
N4 0.0285(5) 0.0300(5) 0.0291(5) 0.0022(4) 0.0005(4) 0.0021(4)
C5 0.0353(6) 0.0337(6) 0.0310(6) 0.0032(5) 0.0012(5) 0.0062(5)
C6 0.0345(6) 0.0450(8) 0.0415(7) 0.0071(6) 0.0017(5) 0.0082(6)
C7 0.0419(8) 0.0592(10) 0.0601(10) 0.0141(8) 0.0049(7) 0.0186(7)
C8 0.0644(11) 0.0473(9) 0.0717(12) 0.0150(8) 0.0087(9) 0.0242(8)
C9 0.0645(10) 0.0364(8) 0.0658(11) 0.0116(7) 0.0093(8) 0.0084(7)
C10 0.0447(7) 0.0342(7) 0.0422(7) 0.0041(6) 0.0039(6) 0.0032(6)
C11 0.0291(6) 0.0359(6) 0.0352(6) -0.0067(5) 0.0009(5) 0.0052(5)
C12 0.0329(6) 0.0413(7) 0.0416(7) -0.0038(6) 0.0065(5) 0.0039(5)
C13 0.0330(7) 0.0542(9) 0.0552(9) -0.0068(7) 0.0095(6) 0.0041(6)
C14 0.0325(7) 0.0579(10) 0.0624(10) -0.0088(8) 0.0007(6) 0.0127(6)
C15 0.0399(7) 0.0482(8) 0.0553(9) -0.0012(7) -0.0036(7) 0.0141(6)
C16 0.0357(6) 0.0402(7) 0.0416(7) -0.0015(6) 0.0000(5) 0.0073(5)
C17 0.0467(8) 0.0579(9) 0.0477(8) -0.0234(7) -0.0026(7) 0.0101(7)
C18 0.0522(9) 0.0728(11) 0.0326(7) -0.0067(7) -0.0072(6) 0.0168(8)
C19 0.0315(7) 0.0512(9) 0.0789(12) 0.0125(9) 0.0017(7) 0.0032(6)
C20 0.100(2) 0.129(3) 0.107(2) -0.054(2) 0.0416(18) -0.0584(19)
C21 0.0668(13) 0.0953(17) 0.0638(13) 0.0149(12) 0.0136(10) -0.0196(12)
C22 0.0449(8) 0.0385(7) 0.0565(11) 0.0069(9) 0.0072(7) -0.0044(6)
C23 0.0621(16) 0.114(3) 0.070(2) 0.0195(19) 0.0215(15) 0.001(2)
C24 0.0632(16) 0.078(3) 0.139(4) -0.041(2) 0.022(2) -0.0301(19)
C22X 0.0449(8) 0.0385(7) 0.0565(11) 0.0069(9) 0.0072(7) -0.0044(6)
C23X 0.0621(16) 0.114(3) 0.070(2) 0.0195(19) 0.0215(15) 0.001(2)
C24X 0.0632(16) 0.078(3) 0.139(4) -0.041(2) 0.022(2) -0.0301(19)
C25 0.0393(7) 0.0515(9) 0.0557(9) 0.0094(7) 0.0126(7) 0.0046(6)
C26 0.0705(13) 0.0937(17) 0.0597(12) 0.0220(11) 0.0218(10) 0.0155(12)
C27 0.0575(11) 0.0495(10) 0.1029(17) 0.0128(11) 0.0088(11) -0.0021(8)
C28 0.0451(8) 0.0489(9) 0.0555(9) 0.0144(7) 0.0053(7) 0.0114(7)
C29 0.0895(16) 0.0798(15) 0.0568(12) 0.0188(11) 0.0099(11) 0.0093(12)
C30 0.108(2) 0.0708(15) 0.100(2) -0.0064(14) 0.0253(16) -0.0343(14)
C31 0.153(9) 0.148(10) 0.270(13) -0.042(9) 0.057(9) 0.023(8)
C32 0.177(8) 0.147(7) 0.270(9) -0.059(7) 0.045(8) -0.016(7)
C33 0.157(7) 0.126(6) 0.222(8) -0.019(6) 0.047(7) -0.053(5)
C34 0.175(8) 0.096(5) 0.217(9) 0.006(6) 0.040(8) -0.029(5)
C35 0.140(9) 0.137(9) 0.255(12) 0.044(9) 0.037(9) 0.028(7)

_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 N4 2.0938(10) . ?
Mn1 N4 2.0938(10) 2_656 ?
Mn1 N1 2.0983(10) 2_656 ?
Mn1 N1 2.0983(10) . ?
N1 C2 1.3579(17) . ?
N1 C11 1.4404(16) . ?
C2 C3 1.4203(18) . ?
C2 C17 1.5119(19) . ?
C3 N4 1.3486(17) . ?
C3 C18 1.5112(19) . ?
N4 C5 1.4440(16) . ?
C5 C6 1.4147(19) . ?
C5 C10 1.418(2) . ?
C6 C7 1.404(2) . ?
C6 C19 1.523(2) . ?
C7 C8 1.384(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.399(2) . ?
C10 C22 1.524(4) . ?
C10 C22X 1.525(7) . ?
C11 C16 1.411(2) . ?
C11 C12 1.424(2) . ?
C12 C13 1.3996(19) . ?
C12 C25 1.527(2) . ?
C13 C14 1.384(2) . ?
C14 C15 1.378(3) . ?
C15 C16 1.409(2) . ?
C16 C28 1.520(2) . ?
C19 C21 1.515(3) . ?
C19 C20 1.540(4) . ?
C22 C24 1.526(6) . ?
C22 C23 1.539(5) . ?
C22X C24X 1.526(8) . ?
C22X C23X 1.540(9) . ?
C25 C27 1.530(3) . ?
C25 C26 1.544(3) . ?
C28 C29 1.527(3) . ?
C28 C30 1.530(3) . ?
C31 C32 1.501(5) . ?
C32 C33 1.515(5) . ?
C33 C34 1.528(5) . ?
C34 C35 1.514(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
N4 Mn1 N4 144.42(6) . 2_656 ?
N4 Mn1 N1 117.95(4) . 2_656 ?
N4 Mn1 N1 79.90(4) 2_656 2_656 ?
N4 Mn1 N1 79.90(4) . . ?
N4 Mn1 N1 117.95(4) 2_656 . ?
N1 Mn1 N1 122.66(6) 2_656 . ?
C2 N1 C11 117.11(10) . . ?
C2 N1 Mn1 108.76(8) . . ?
C11 N1 Mn1 133.89(8) . . ?
N1 C2 C3 118.01(11) . . ?
N1 C2 C17 121.68(12) . . ?
C3 C2 C17 120.31(12) . . ?
N4 C3 C2 117.94(11) . . ?
N4 C3 C18 122.96(12) . . ?
C2 C3 C18 118.92(12) . . ?
C3 N4 C5 119.55(11) . . ?
C3 N4 Mn1 109.89(8) . . ?
C5 N4 Mn1 130.51(8) . . ?
C6 C5 C10 120.50(12) . . ?
C6 C5 N4 121.95(12) . . ?
C10 C5 N4 117.54(12) . . ?
C7 C6 C5 118.02(14) . . ?
C7 C6 C19 118.79(14) . . ?
C5 C6 C19 123.18(13) . . ?
C8 C7 C6 121.67(16) . . ?
C9 C8 C7 119.85(15) . . ?
C8 C9 C10 121.22(16) . . ?
C9 C10 C5 118.69(14) . . ?
C9 C10 C22 119.4(3) . . ?
C5 C10 C22 121.8(3) . . ?
C9 C10 C22X 119.9(6) . . ?
C5 C10 C22X 121.4(6) . . ?
C22 C10 C22X 3.7(5) . . ?
C16 C11 C12 119.58(12) . . ?
C16 C11 N1 120.88(12) . . ?
C12 C11 N1 119.53(12) . . ?
C13 C12 C11 118.79(14) . . ?
C13 C12 C25 117.31(14) . . ?
C11 C12 C25 123.84(12) . . ?
C14 C13 C12 121.82(15) . . ?
C15 C14 C13 119.18(14) . . ?
C14 C15 C16 121.77(15) . . ?
C15 C16 C11 118.85(14) . . ?
C15 C16 C28 118.33(14) . . ?
C11 C16 C28 122.65(12) . . ?
C21 C19 C6 113.24(18) . . ?
C21 C19 C20 106.28(17) . . ?
C6 C19 C20 111.77(18) . . ?
C10 C22 C24 114.6(4) . . ?
C10 C22 C23 109.8(3) . . ?
C24 C22 C23 111.3(4) . . ?
C10 C22X C24X 109.5(7) . . ?
C10 C22X C23X 111.3(8) . . ?
C24X C22X C23X 110.7(9) . . ?
C12 C25 C27 110.53(16) . . ?
C12 C25 C26 112.47(15) . . ?
C27 C25 C26 110.09(17) . . ?
C16 C28 C29 113.32(16) . . ?
C16 C28 C30 109.43(16) . . ?
C29 C28 C30 110.29(19) . . ?
C31 C32 C33 112.1(5) . . ?
C32 C33 C34 111.8(5) . . ?
C35 C34 C33 110.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.042

#===END