#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:20:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180133 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/31/7103178.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7103178
loop_
_publ_author_name
'Pathmalingam, Thushan'
'Gorelsky, Serge I'
'Burchell, Tara J'
'Bédard, Anne-Catherine'
'Beauchemin, André M'
'Clérac, Rodolphe'
'Murugesu, Muralee'
_publ_section_title
;
 A rare ligand bridged ferromagnetically coupled MnIV3 complex with a
 ground spin state of S = 9/2.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2782
_journal_page_last               2784
_journal_paper_doi               10.1039/b802279h
_journal_year                    2008
_chemical_formula_sum            'C98 H90 Mn3 N10 O12'
_chemical_formula_weight         1764.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.547(10)
_cell_angle_beta                 85.258(9)
_cell_angle_gamma                67.058(10)
_cell_formula_units_Z            1
_cell_length_a                   11.583(5)
_cell_length_b                   12.119(6)
_cell_length_c                   17.112(8)
_cell_measurement_reflns_used    4899
_cell_measurement_temperature    201(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.27
_cell_volume                     2199.3(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      201(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_sigmaI/netI    0.1809
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13737
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.9298
_exptl_absorpt_correction_T_min  0.8663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             919
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         6248
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1173P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2347
_reflns_number_gt                3504
_reflns_number_total             6248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802279h.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn2 Mn 0.5000 1.0000 0.5000 0.0201(4) Uani 1 2 d S . .
Mn1 Mn 0.60152(9) 0.85451(9) 0.68691(6) 0.0213(3) Uani 1 1 d . . .
N1 N 0.4491(5) 0.8730(5) 0.6316(3) 0.0223(14) Uani 1 1 d . . .
N2 N 0.5633(5) 1.0253(5) 0.6485(3) 0.0220(13) Uani 1 1 d . . .
N3 N 0.6867(5) 0.8181(4) 0.5812(3) 0.0225(14) Uani 1 1 d . . .
O1 O 0.5903(4) 0.7108(4) 0.7210(3) 0.0271(12) Uani 1 1 d . . .
O2 O 0.3902(4) 0.9704(4) 0.5813(3) 0.0218(11) Uani 1 1 d . . .
O3 O 0.5292(4) 0.9269(4) 0.7773(3) 0.0266(12) Uani 1 1 d . . .
O4 O 0.5757(4) 1.0612(4) 0.5713(3) 0.0223(11) Uani 1 1 d . . .
O5 O 0.7641(4) 0.8088(4) 0.7132(3) 0.0247(11) Uani 1 1 d . . .
O6 O 0.6225(4) 0.8400(4) 0.5134(2) 0.0209(11) Uani 1 1 d . . .
C1 C 0.4980(6) 0.6779(6) 0.6898(4) 0.0234(17) Uani 1 1 d . . .
C2 C 0.4196(6) 0.7817(6) 0.6339(4) 0.0224(17) Uani 1 1 d . . .
C3 C 0.5762(6) 0.5658(6) 0.6462(4) 0.0286(18) Uani 1 1 d . . .
C4 C 0.5977(7) 0.5705(7) 0.5657(5) 0.040(2) Uani 1 1 d . . .
H4 H 0.5567 0.6431 0.5351 0.047 Uiso 1 1 calc R . .
C5 C 0.6788(8) 0.4698(8) 0.5295(6) 0.061(3) Uani 1 1 d . . .
H5 H 0.6931 0.4731 0.4740 0.073 Uiso 1 1 calc R . .
C6 C 0.7385(7) 0.3656(7) 0.5735(6) 0.050(2) Uani 1 1 d . . .
H6 H 0.7931 0.2963 0.5482 0.060 Uiso 1 1 calc R . .
C7 C 0.7204(8) 0.3598(7) 0.6541(6) 0.049(2) Uani 1 1 d . . .
H7 H 0.7649 0.2878 0.6844 0.059 Uiso 1 1 calc R . .
C8 C 0.6368(7) 0.4596(7) 0.6908(5) 0.042(2) Uani 1 1 d . . .
H8 H 0.6211 0.4553 0.7461 0.051 Uiso 1 1 calc R . .
C9 C 0.4118(6) 0.6562(6) 0.7565(4) 0.0265(18) Uani 1 1 d . . .
C10 C 0.3459(6) 0.5826(6) 0.7498(5) 0.0341(19) Uani 1 1 d . . .
H10 H 0.3576 0.5406 0.7038 0.041 Uiso 1 1 calc R . .
C11 C 0.2638(7) 0.5710(7) 0.8103(5) 0.043(2) Uani 1 1 d . . .
H11 H 0.2209 0.5193 0.8058 0.051 Uiso 1 1 calc R . .
C12 C 0.2433(8) 0.6310(8) 0.8752(6) 0.059(3) Uani 1 1 d . . .
H12 H 0.1867 0.6216 0.9163 0.070 Uiso 1 1 calc R . .
C13 C 0.3051(8) 0.7067(8) 0.8821(5) 0.051(2) Uani 1 1 d . . .
H13 H 0.2901 0.7501 0.9278 0.061 Uiso 1 1 calc R . .
C14 C 0.3877(7) 0.7194(7) 0.8234(4) 0.038(2) Uani 1 1 d . . .
H14 H 0.4290 0.7722 0.8286 0.046 Uiso 1 1 calc R . .
C15 C 0.3200(6) 0.7774(6) 0.5861(4) 0.0328(19) Uani 1 1 d . . .
H15A H 0.2377 0.8320 0.6061 0.049 Uiso 1 1 calc R . .
H15B H 0.3224 0.6954 0.5897 0.049 Uiso 1 1 calc R . .
H15C H 0.3342 0.8020 0.5312 0.049 Uiso 1 1 calc R . .
C16 C 0.5070(6) 1.0501(6) 0.7824(4) 0.0247(17) Uani 1 1 d . . .
C17 C 0.5168(6) 1.1044(6) 0.6987(4) 0.0229(17) Uani 1 1 d . . .
C18 C 0.6060(6) 1.0558(6) 0.8344(4) 0.0303(18) Uani 1 1 d . . .
C19 C 0.7082(7) 1.0763(7) 0.8030(5) 0.044(2) Uani 1 1 d . . .
H19 H 0.7170 1.0915 0.7477 0.053 Uiso 1 1 calc R . .
C20 C 0.8008(8) 1.0754(9) 0.8513(6) 0.063(3) Uani 1 1 d . . .
H20 H 0.8715 1.0907 0.8292 0.075 Uiso 1 1 calc R . .
C21 C 0.7882(9) 1.0522(10) 0.9306(6) 0.075(3) Uani 1 1 d . . .
H21 H 0.8506 1.0520 0.9633 0.090 Uiso 1 1 calc R . .
C22 C 0.6878(9) 1.0291(10) 0.9640(6) 0.074(3) Uani 1 1 d . . .
H22 H 0.6799 1.0124 1.0191 0.089 Uiso 1 1 calc R . .
C23 C 0.5975(8) 1.0308(9) 0.9142(5) 0.062(3) Uani 1 1 d . . .
H23 H 0.5276 1.0140 0.9362 0.074 Uiso 1 1 calc R . .
C24 C 0.3726(6) 1.1134(6) 0.8162(4) 0.0291(18) Uani 1 1 d . . .
C25 C 0.3383(7) 1.2177(7) 0.8538(4) 0.041(2) Uani 1 1 d . . .
H25 H 0.3984 1.2516 0.8590 0.049 Uiso 1 1 calc R . .
C26 C 0.2154(8) 1.2742(8) 0.8844(5) 0.051(2) Uani 1 1 d . . .
H26 H 0.1919 1.3467 0.9098 0.061 Uiso 1 1 calc R . .
C27 C 0.1290(8) 1.2246(8) 0.8777(5) 0.053(3) Uani 1 1 d . . .
H27 H 0.0459 1.2620 0.8995 0.064 Uiso 1 1 calc R . .
C28 C 0.1617(7) 1.1220(8) 0.8400(5) 0.047(2) Uani 1 1 d . . .
H28 H 0.1017 1.0878 0.8354 0.056 Uiso 1 1 calc R . .
C29 C 0.2827(6) 1.0678(7) 0.8085(4) 0.036(2) Uani 1 1 d . . .
H29 H 0.3042 0.9975 0.7809 0.043 Uiso 1 1 calc R . .
C30 C 0.4732(7) 1.2345(6) 0.6755(5) 0.039(2) Uani 1 1 d . . .
H30A H 0.4489 1.2799 0.7227 0.058 Uiso 1 1 calc R . .
H30B H 0.4006 1.2582 0.6428 0.058 Uiso 1 1 calc R . .
H30C H 0.5410 1.2514 0.6457 0.058 Uiso 1 1 calc R . .
C31 C 0.8632(6) 0.7686(6) 0.6535(4) 0.0221(16) Uani 1 1 d . . .
C32 C 0.8070(6) 0.7823(6) 0.5754(4) 0.0214(16) Uani 1 1 d . . .
C33 C 0.9451(6) 0.6364(6) 0.6700(4) 0.0257(17) Uani 1 1 d . . .
C34 C 0.8966(7) 0.5610(6) 0.7123(5) 0.036(2) Uani 1 1 d . . .
H34 H 0.8128 0.5928 0.7337 0.043 Uiso 1 1 calc R . .
C35 C 0.9679(8) 0.4387(7) 0.7243(5) 0.051(2) Uani 1 1 d . . .
H35 H 0.9327 0.3882 0.7542 0.062 Uiso 1 1 calc R . .
C36 C 1.0892(7) 0.3905(7) 0.6931(5) 0.044(2) Uani 1 1 d . . .
H36 H 1.1381 0.3072 0.7021 0.053 Uiso 1 1 calc R . .
C37 C 1.1394(7) 0.4641(7) 0.6486(5) 0.048(2) Uani 1 1 d . . .
H37 H 1.2220 0.4314 0.6254 0.058 Uiso 1 1 calc R . .
C38 C 1.0677(7) 0.5863(7) 0.6383(5) 0.039(2) Uani 1 1 d . . .
H38 H 1.1032 0.6370 0.6089 0.047 Uiso 1 1 calc R . .
C39 C 0.9340(6) 0.8534(6) 0.6558(4) 0.0246(17) Uani 1 1 d . . .
C40 C 1.0148(6) 0.8348(7) 0.7149(5) 0.0343(19) Uani 1 1 d . . .
H40 H 1.0317 0.7656 0.7503 0.041 Uiso 1 1 calc R . .
C41 C 1.0722(7) 0.9130(7) 0.7246(5) 0.042(2) Uani 1 1 d . . .
H41 H 1.1275 0.8988 0.7658 0.050 Uiso 1 1 calc R . .
C42 C 1.0460(7) 1.0134(7) 0.6719(5) 0.046(2) Uani 1 1 d . . .
H42 H 1.0834 1.0693 0.6773 0.056 Uiso 1 1 calc R . .
C43 C 0.9671(7) 1.0329(7) 0.6122(5) 0.047(2) Uani 1 1 d . . .
H43 H 0.9516 1.1008 0.5759 0.056 Uiso 1 1 calc R . .
C44 C 0.9101(7) 0.9540(7) 0.6048(5) 0.036(2) Uani 1 1 d . . .
H44 H 0.8538 0.9691 0.5640 0.043 Uiso 1 1 calc R . .
C45 C 0.8784(6) 0.7540(7) 0.4992(4) 0.0344(19) Uani 1 1 d . . .
H45A H 0.8749 0.6807 0.4818 0.052 Uiso 1 1 calc R . .
H45B H 0.9660 0.7418 0.5054 0.052 Uiso 1 1 calc R . .
H45C H 0.8416 0.8207 0.4601 0.052 Uiso 1 1 calc R . .
N50 N 0.8027(12) 0.3642(19) 0.9009(12) 0.218(7) Uani 1 1 d DU A 1
C50 C 0.6999(12) 0.388(2) 0.9061(13) 0.175(6) Uani 1 1 d DU A 1
C51 C 0.5726(12) 0.3966(16) 0.9160(10) 0.169(7) Uani 1 1 d DU A 1
H51A H 0.5179 0.4768 0.9319 0.254 Uiso 1 1 calc R A 1
H51B H 0.5670 0.3359 0.9566 0.254 Uiso 1 1 calc R A 1
H51C H 0.5459 0.3828 0.8662 0.254 Uiso 1 1 calc R A 1
N60 N 0.4003(17) 0.314(2) 0.0392(14) 0.173(9) Uani 0.60 1 d PDU B 1
C60 C 0.312(2) 0.308(3) 0.0661(17) 0.164(9) Uani 0.60 1 d PDU B 1
C61 C 0.208(2) 0.292(3) 0.1088(16) 0.155(9) Uani 0.60 1 d PDU B 1
H61A H 0.1372 0.3701 0.1116 0.232 Uiso 0.60 1 calc PR B 1
H61B H 0.2313 0.2580 0.1621 0.232 Uiso 0.60 1 calc PR B 1
H61C H 0.1827 0.2377 0.0819 0.232 Uiso 0.60 1 calc PR B 1
N60A N 0.041(3) 0.488(2) 0.0383(15) 0.150(11) Uani 0.40 1 d PDU C -2
C60A C 0.078(4) 0.398(2) 0.070(2) 0.144(9) Uani 0.40 1 d PDU C -2
C61A C 0.160(4) 0.276(3) 0.091(3) 0.161(11) Uani 0.40 1 d PDU C -2
H61D H 0.2462 0.2712 0.0916 0.241 Uiso 0.40 1 calc PR C -2
H61E H 0.1555 0.2225 0.0530 0.241 Uiso 0.40 1 calc PR C -2
H61F H 0.1336 0.2515 0.1436 0.241 Uiso 0.40 1 calc PR C -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Mn2 O2 87.64(18) 2_676 . ?
O6 Mn2 O2 92.36(18) . . ?
O6 Mn2 O2 92.36(18) 2_676 2_676 ?
O6 Mn2 O2 87.64(18) . 2_676 ?
O6 Mn2 O4 86.63(17) 2_676 . ?
O6 Mn2 O4 93.37(17) . . ?
O2 Mn2 O4 92.25(19) . . ?
O2 Mn2 O4 87.75(19) 2_676 . ?
O6 Mn2 O4 93.37(17) 2_676 2_676 ?
O6 Mn2 O4 86.63(17) . 2_676 ?
O2 Mn2 O4 87.75(19) . 2_676 ?
O2 Mn2 O4 92.25(19) 2_676 2_676 ?
O5 Mn1 O3 96.51(19) . . ?
O5 Mn1 O1 94.90(19) . . ?
O3 Mn1 O1 94.4(2) . . ?
O5 Mn1 N3 80.7(2) . . ?
O3 Mn1 N3 164.1(2) . . ?
O1 Mn1 N3 101.4(2) . . ?
O5 Mn1 N2 100.4(2) . . ?
O3 Mn1 N2 80.8(2) . . ?
O1 Mn1 N2 164.4(2) . . ?
N3 Mn1 N2 84.3(2) . . ?
O5 Mn1 N1 162.7(2) . . ?
O3 Mn1 N1 100.6(2) . . ?
O1 Mn1 N1 81.1(2) . . ?
N3 Mn1 N1 83.5(2) . . ?
N2 Mn1 N1 85.1(2) . . ?
C2 N1 O2 119.2(6) . . ?
C2 N1 Mn1 117.3(4) . . ?
O2 N1 Mn1 122.5(4) . . ?
C17 N2 O4 119.2(6) . . ?
C17 N2 Mn1 117.2(5) . . ?
O4 N2 Mn1 123.4(4) . . ?
C32 N3 O6 118.6(5) . . ?
C32 N3 Mn1 118.1(5) . . ?
O6 N3 Mn1 123.1(4) . . ?
C1 O1 Mn1 119.4(4) . . ?
N1 O2 Mn2 113.5(3) . . ?
C16 O3 Mn1 119.3(4) . . ?
N2 O4 Mn2 114.8(4) . . ?
C31 O5 Mn1 119.3(4) . . ?
N3 O6 Mn2 113.7(3) . . ?
O1 C1 C9 109.8(5) . . ?
O1 C1 C3 103.7(5) . . ?
C9 C1 C3 113.8(6) . . ?
O1 C1 C2 108.4(5) . . ?
C9 C1 C2 108.9(5) . . ?
C3 C1 C2 112.0(6) . . ?
N1 C2 C15 122.8(6) . . ?
N1 C2 C1 113.1(6) . . ?
C15 C2 C1 124.0(6) . . ?
C4 C3 C8 119.7(7) . . ?
C4 C3 C1 122.0(6) . . ?
C8 C3 C1 118.0(7) . . ?
C3 C4 C5 120.1(8) . . ?
C6 C5 C4 120.0(9) . . ?
C5 C6 C7 120.7(8) . . ?
C6 C7 C8 119.6(8) . . ?
C7 C8 C3 119.7(8) . . ?
C14 C9 C10 117.9(7) . . ?
C14 C9 C1 119.7(6) . . ?
C10 C9 C1 122.1(6) . . ?
C11 C10 C9 119.9(7) . . ?
C12 C11 C10 121.5(8) . . ?
C11 C12 C13 119.6(8) . . ?
C14 C13 C12 120.3(8) . . ?
C13 C14 C9 120.8(8) . . ?
O3 C16 C24 108.1(5) . . ?
O3 C16 C17 107.6(5) . . ?
C24 C16 C17 108.4(5) . . ?
O3 C16 C18 107.7(5) . . ?
C24 C16 C18 112.7(6) . . ?
C17 C16 C18 112.1(6) . . ?
N2 C17 C30 121.9(6) . . ?
N2 C17 C16 113.0(6) . . ?
C30 C17 C16 125.1(6) . . ?
C19 C18 C23 118.5(7) . . ?
C19 C18 C16 121.6(7) . . ?
C23 C18 C16 119.8(7) . . ?
C18 C19 C20 120.6(8) . . ?
C21 C20 C19 119.3(9) . . ?
C20 C21 C22 121.6(9) . . ?
C21 C22 C23 117.6(9) . . ?
C18 C23 C22 122.4(8) . . ?
C25 C24 C29 118.3(6) . . ?
C25 C24 C16 121.2(7) . . ?
C29 C24 C16 120.5(6) . . ?
C24 C25 C26 120.4(8) . . ?
C27 C26 C25 119.8(8) . . ?
C28 C27 C26 120.2(8) . . ?
C27 C28 C29 119.7(8) . . ?
C24 C29 C28 121.4(7) . . ?
O5 C31 C32 109.2(5) . . ?
O5 C31 C33 110.7(5) . . ?
C32 C31 C33 107.9(5) . . ?
O5 C31 C39 104.0(5) . . ?
C32 C31 C39 111.3(6) . . ?
C33 C31 C39 113.6(5) . . ?
N3 C32 C45 121.9(6) . . ?
N3 C32 C31 112.5(6) . . ?
C45 C32 C31 125.5(6) . . ?
C34 C33 C38 117.8(6) . . ?
C34 C33 C31 120.4(6) . . ?
C38 C33 C31 121.6(7) . . ?
C33 C34 C35 121.2(7) . . ?
C36 C35 C34 120.4(8) . . ?
C35 C36 C37 119.6(8) . . ?
C36 C37 C38 119.4(7) . . ?
C37 C38 C33 121.6(8) . . ?
C40 C39 C44 118.3(7) . . ?
C40 C39 C31 119.4(6) . . ?
C44 C39 C31 122.0(6) . . ?
C39 C40 C41 122.4(7) . . ?
C40 C41 C42 117.6(7) . . ?
C43 C42 C41 120.9(8) . . ?
C42 C43 C44 120.0(8) . . ?
C43 C44 C39 120.7(7) . . ?
N50 C50 C51 169(3) . . ?
N60 C60 C61 173(3) . . ?
N60A C60A C61A 161(5) . . ?
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
Mn2 O6 1.911(4) 2_676 ?
Mn2 O6 1.911(4) . ?
Mn2 O2 1.911(4) . ?
Mn2 O2 1.911(4) 2_676 ?
Mn2 O4 1.915(4) . ?
Mn2 O4 1.915(4) 2_676 ?
Mn1 O5 1.826(4) . ?
Mn1 O3 1.826(5) . ?
Mn1 O1 1.833(5) . ?
Mn1 N3 1.989(6) . ?
Mn1 N2 1.997(6) . ?
Mn1 N1 1.997(6) . ?
N1 C2 1.276(8) . ?
N1 O2 1.369(7) . ?
N2 C17 1.274(8) . ?
N2 O4 1.364(7) . ?
N3 C32 1.286(8) . ?
N3 O6 1.378(6) . ?
O1 C1 1.434(8) . ?
O3 C16 1.423(8) . ?
O5 C31 1.436(7) . ?
C1 C9 1.526(9) . ?
C1 C3 1.530(9) . ?
C1 C2 1.532(9) . ?
C2 C15 1.488(9) . ?
C3 C4 1.380(10) . ?
C3 C8 1.389(10) . ?
C4 C5 1.381(11) . ?
C5 C6 1.365(12) . ?
C6 C7 1.376(12) . ?
C7 C8 1.388(11) . ?
C9 C14 1.387(10) . ?
C9 C10 1.399(10) . ?
C10 C11 1.382(10) . ?
C11 C12 1.339(12) . ?
C12 C13 1.384(12) . ?
C13 C14 1.370(11) . ?
C16 C24 1.533(9) . ?
C16 C17 1.534(10) . ?
C16 C18 1.534(10) . ?
C17 C30 1.481(9) . ?
C18 C19 1.361(10) . ?
C18 C23 1.373(11) . ?
C19 C20 1.404(11) . ?
C20 C21 1.367(13) . ?
C21 C22 1.367(14) . ?
C22 C23 1.395(12) . ?
C24 C25 1.374(10) . ?
C24 C29 1.376(10) . ?
C25 C26 1.398(11) . ?
C26 C27 1.369(13) . ?
C27 C28 1.361(12) . ?
C28 C29 1.382(10) . ?
C31 C32 1.502(9) . ?
C31 C33 1.523(9) . ?
C31 C39 1.549(9) . ?
C32 C45 1.478(9) . ?
C33 C34 1.372(10) . ?
C33 C38 1.394(10) . ?
C34 C35 1.392(10) . ?
C35 C36 1.376(11) . ?
C36 C37 1.384(11) . ?
C37 C38 1.390(10) . ?
C39 C40 1.379(10) . ?
C39 C44 1.379(10) . ?
C40 C41 1.381(10) . ?
C41 C42 1.391(11) . ?
C42 C43 1.369(11) . ?
C43 C44 1.375(11) . ?
N50 C50 1.107(9) . ?
C50 C51 1.435(9) . ?
N60 C60 1.109(10) . ?
C60 C61 1.432(10) . ?
N60A C60A 1.108(10) . ?
C60A C61A 1.440(10) . ?
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
Mn1 N1 O2 Mn2 53.5(5) . . . . ?
Mn1 N3 O6 Mn2 51.6(5) . . . . ?
Mn1 N2 O4 Mn2 48.8(5) . . . . ?
