#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:24:34 +0100 (vie 25 de mar de 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004569.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_7004569
loop_
_publ_author_name
'Li, Wei'
'Jia, Hong-Peng'
'Ju, Zhan-Feng'
'Zhang, Jie'
_publ_section_title
;
 A series of manganese--carboxylate coordination polymers exhibiting
 diverse magnetic properties
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              5350
_journal_page_last               5357
_journal_paper_doi               10.1039/b808691e
_journal_year                    2008
_chemical_formula_moiety         'C48 H36 Mn2 N10 O19'
_chemical_formula_sum            'C48 H36 Mn2 N10 O19'
_chemical_formula_weight         1166.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.952(5)
_cell_angle_beta                 100.876(7)
_cell_angle_gamma                102.557(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4695(14)
_cell_length_b                   15.348(2)
_cell_length_c                   17.220(2)
_cell_measurement_reflns_used    6376
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.2528
_cell_volume                     2383.1(6)
_computing_cell_refinement       'CrystalClear(Rigaku Corp.,2000)'
_computing_data_collection       'CrystalClear(Rigaku Corp.,2000)'
_computing_data_reduction        'CrystalClear(Rigaku Corp.,2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18674
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(R.H. Blessing, 1995&1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         10746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0747
_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)+(0.1120P)²+2.0380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2324
_reflns_number_gt                6376
_reflns_number_total             10746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808691e.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_cell_volume        2383.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004569
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
C1 C 0.4056(5) 0.3057(3) 0.4073(3) 0.0345(10) Uani 1 1 d . . .
C2 C 0.3338(6) 0.3747(3) 0.4074(3) 0.0362(10) Uani 1 1 d . . .
H2 H 0.2925 0.3931 0.3583 0.043 Uiso 1 1 calc R . .
C3 C 0.3215(6) 0.4173(3) 0.4779(3) 0.0361(10) Uani 1 1 d . . .
C4 C 0.3845(5) 0.3975(3) 0.5536(3) 0.0345(10) Uani 1 1 d . . .
C5 C 0.4568(5) 0.3266(3) 0.5498(2) 0.0340(10) Uani 1 1 d . . .
C6 C 0.4638(5) 0.2798(3) 0.4796(3) 0.0343(10) Uani 1 1 d . . .
H6 H 0.5084 0.2299 0.4810 0.041 Uiso 1 1 calc R . .
C7 C 0.4177(6) 0.2613(3) 0.3280(3) 0.0380(11) Uani 1 1 d . . .
C8 C 0.3630(5) 0.4105(3) 0.6967(3) 0.0366(10) Uani 1 1 d . . .
C9 C 0.4202(5) 0.4717(3) 0.7640(3) 0.0342(10) Uani 1 1 d . . .
H9 H 0.4721 0.5308 0.7592 0.041 Uiso 1 1 calc R . .
C10 C 0.4025(5) 0.4479(3) 0.8383(3) 0.0378(11) Uani 1 1 d . . .
H10 H 0.4424 0.4907 0.8841 0.045 Uiso 1 1 calc R . .
C11 C 0.3266(5) 0.3615(3) 0.8462(3) 0.0367(10) Uani 1 1 d . . .
C12 C 0.2713(6) 0.3004(3) 0.7780(3) 0.0407(11) Uani 1 1 d . . .
H12 H 0.2204 0.2410 0.7825 0.049 Uiso 1 1 calc R . .
C13 C 0.2887(6) 0.3241(3) 0.7035(3) 0.0412(11) Uani 1 1 d . . .
H13 H 0.2501 0.2814 0.6576 0.049 Uiso 1 1 calc R . .
C14 C 0.2935(6) 0.3384(3) 0.9245(3) 0.0385(11) Uani 1 1 d . . .
C15 C 0.0308(5) 0.1913(3) 0.2340(3) 0.0340(10) Uani 1 1 d . . .
C16 C -0.0650(5) 0.2477(3) 0.2257(3) 0.0393(11) Uani 1 1 d . . .
H16 H -0.0933 0.2676 0.1753 0.047 Uiso 1 1 calc R . .
C17 C -0.1207(5) 0.2757(3) 0.2891(3) 0.0381(11) Uani 1 1 d . . .
C18 C -0.0821(5) 0.2518(3) 0.3668(3) 0.0360(10) Uani 1 1 d . . .
C19 C 0.0143(5) 0.1925(3) 0.3719(3) 0.0335(10) Uani 1 1 d . . .
C20 C 0.1022(5) 0.1676(3) 0.1673(3) 0.0377(10) Uani 1 1 d . . .
C21 C -0.1567(5) 0.2342(3) 0.4958(3) 0.0384(11) Uani 1 1 d . . .
C22 C -0.1109(6) 0.2773(4) 0.5733(3) 0.0465(12) Uani 1 1 d . . .
H22 H -0.0690 0.3401 0.5827 0.056 Uiso 1 1 calc R . .
C23 C -0.1269(6) 0.2281(4) 0.6359(3) 0.0491(13) Uani 1 1 d . . .
H23 H -0.0947 0.2577 0.6886 0.059 Uiso 1 1 calc R . .
C24 C -0.1884(6) 0.1368(4) 0.6247(3) 0.0422(12) Uani 1 1 d . . .
C25 C -0.2390(6) 0.0948(3) 0.5469(3) 0.0437(12) Uani 1 1 d . . .
H25 H -0.2844 0.0323 0.5377 0.052 Uiso 1 1 calc R . .
C26 C -0.2234(6) 0.1436(3) 0.4828(3) 0.0425(11) Uani 1 1 d . . .
H26 H -0.2587 0.1146 0.4299 0.051 Uiso 1 1 calc R . .
C27 C -0.1983(7) 0.0844(4) 0.6935(3) 0.0515(14) Uani 1 1 d . . .
C28 C 0.6025(7) -0.0292(4) 0.3296(4) 0.0610(16) Uani 1 1 d . . .
H28 H 0.5372 -0.0349 0.3656 0.073 Uiso 1 1 calc R . .
C29 C 0.7261(8) -0.0635(4) 0.3469(5) 0.073(2) Uani 1 1 d . . .
H29 H 0.7474 -0.0909 0.3942 0.088 Uiso 1 1 calc R . .
C30 C 0.8173(8) -0.0569(5) 0.2934(6) 0.088(3) Uani 1 1 d . . .
H30 H 0.9030 -0.0804 0.3032 0.106 Uiso 1 1 calc R . .
C31 C 0.7849(7) -0.0162(5) 0.2255(5) 0.074(2) Uani 1 1 d . . .
H31 H 0.8477 -0.0120 0.1883 0.089 Uiso 1 1 calc R . .
C32 C 0.0671(5) 0.1619(3) 0.3086(3) 0.0351(10) Uani 1 1 d . . .
H32 H 0.1286 0.1205 0.3157 0.042 Uiso 1 1 calc R . .
C33 C 0.6145(6) 0.0633(4) 0.1412(3) 0.0514(14) Uani 1 1 d . . .
C34 C 0.6943(8) 0.0749(5) 0.0810(4) 0.0702(19) Uani 1 1 d . . .
H34 H 0.7836 0.0552 0.0850 0.084 Uiso 1 1 calc R . .
C35 C 0.6430(10) 0.1152(5) 0.0157(5) 0.084(2) Uani 1 1 d . . .
H35 H 0.6968 0.1236 -0.0257 0.101 Uiso 1 1 calc R . .
C36 C 0.5134(10) 0.1430(5) 0.0110(4) 0.079(2) Uani 1 1 d . . .
H36 H 0.4754 0.1710 -0.0332 0.095 Uiso 1 1 calc R . .
C37 C 0.4404(8) 0.1286(4) 0.0729(3) 0.0620(17) Uani 1 1 d . . .
H37 H 0.3494 0.1461 0.0694 0.074 Uiso 1 1 calc R . .
C38 C -0.1004(6) 0.2696(4) -0.1026(3) 0.0509(13) Uani 1 1 d . . .
H38 H -0.0508 0.2282 -0.1225 0.061 Uiso 1 1 calc R . .
C39 C -0.2291(7) 0.2793(4) -0.1485(3) 0.0562(14) Uani 1 1 d . . .
H39 H -0.2682 0.2450 -0.1990 0.067 Uiso 1 1 calc R . .
C40 C -0.3009(7) 0.3392(4) -0.1207(4) 0.0618(16) Uani 1 1 d . . .
H40 H -0.3903 0.3473 -0.1517 0.074 Uiso 1 1 calc R . .
C41 C -0.2416(7) 0.3875(4) -0.0469(3) 0.0566(15) Uani 1 1 d . . .
H41 H -0.2896 0.4297 -0.0268 0.068 Uiso 1 1 calc R . .
C42 C -0.1120(6) 0.3743(3) -0.0024(3) 0.0412(11) Uani 1 1 d . . .
C43 C -0.0395(6) 0.4221(3) 0.0780(3) 0.0433(12) Uani 1 1 d . . .
C44 C -0.1056(7) 0.4795(4) 0.1168(3) 0.0548(14) Uani 1 1 d . . .
H44 H -0.1970 0.4909 0.0915 0.066 Uiso 1 1 calc R . .
C45 C -0.0365(7) 0.5195(4) 0.1924(3) 0.0590(15) Uani 1 1 d . . .
H45 H -0.0806 0.5585 0.2200 0.071 Uiso 1 1 calc R . .
C46 C 0.0951(7) 0.5033(4) 0.2275(3) 0.0545(14) Uani 1 1 d . . .
H46 H 0.1441 0.5302 0.2797 0.065 Uiso 1 1 calc R . .
C47 C 0.1557(7) 0.4460(4) 0.1846(3) 0.0534(14) Uani 1 1 d . . .
H47 H 0.2477 0.4345 0.2087 0.064 Uiso 1 1 calc R . .
C48 C 0.6596(6) 0.0185(4) 0.2119(4) 0.0518(14) Uani 1 1 d . . .
H1 H 0.355(6) 0.485(4) 0.613(3) 0.039(16) Uiso 1 1 d . . .
H4 H -0.184(8) 0.324(5) 0.420(4) 0.08(2) Uiso 1 1 d . . .
N1 N 0.3738(5) 0.4423(3) 0.6227(2) 0.0424(10) Uani 1 1 d . . .
N2 N 0.2324(5) 0.4847(3) 0.4710(2) 0.0445(10) Uani 1 1 d . . .
N3 N 0.5407(5) 0.3024(3) 0.6228(2) 0.0444(10) Uani 1 1 d . . .
N4 N -0.1335(5) 0.2825(3) 0.4303(3) 0.0452(10) Uani 1 1 d . . .
N5 N -0.2259(5) 0.3324(3) 0.2712(3) 0.0470(10) Uani 1 1 d . . .
N6 N 0.0796(5) 0.1652(3) 0.4487(2) 0.0453(10) Uani 1 1 d . . .
N7 N 0.5698(5) 0.0115(3) 0.2650(3) 0.0480(11) Uani 1 1 d . . .
N8 N 0.4893(5) 0.0919(3) 0.1365(3) 0.0490(11) Uani 1 1 d . . .
N9 N -0.0408(5) 0.3160(3) -0.0305(2) 0.0418(9) Uani 1 1 d . . .
N10 N 0.0908(5) 0.4066(3) 0.1115(2) 0.0437(10) Uani 1 1 d . . .
O1 O 0.3882(5) 0.3032(2) 0.2702(2) 0.0528(10) Uani 1 1 d . . .
O2 O 0.4545(4) 0.1876(2) 0.3271(2) 0.0519(10) Uani 1 1 d . . .
O3 O 0.1311(5) 0.4751(3) 0.4137(2) 0.0715(13) Uani 1 1 d . . .
O4 O 0.2647(5) 0.5494(3) 0.5229(2) 0.0624(11) Uani 1 1 d . . .
O5 O 0.5289(5) 0.2233(3) 0.6309(2) 0.0635(11) Uani 1 1 d . . .
O6 O 0.6205(5) 0.3635(3) 0.6706(2) 0.0675(12) Uani 1 1 d . . .
O7 O 0.2383(4) 0.2585(2) 0.93423(19) 0.0455(8) Uani 1 1 d . . .
O8 O 0.3154(4) 0.4018(2) 0.97932(19) 0.0508(9) Uani 1 1 d . . .
O9 O 0.0706(4) 0.1996(3) 0.1030(2) 0.0509(9) Uani 1 1 d . . .
O10 O 0.1897(4) 0.1167(3) 0.1791(2) 0.0498(9) Uani 1 1 d . . .
O11 O -0.2948(5) 0.3261(3) 0.2032(3) 0.0674(12) Uani 1 1 d . . .
O12 O -0.2404(5) 0.3841(3) 0.3254(3) 0.0668(12) Uani 1 1 d . . .
O13 O 0.0829(6) 0.0860(3) 0.4508(2) 0.0726(13) Uani 1 1 d . . .
O14 O 0.1300(4) 0.2241(3) 0.5050(2) 0.0537(10) Uani 1 1 d . . .
O15 O -0.2766(5) 0.0061(3) 0.6804(2) 0.0581(10) Uani 1 1 d . . .
O16 O -0.1264(7) 0.1214(4) 0.7599(3) 0.0929(18) Uani 1 1 d . . .
O1W O 0.2323(10) -0.0472(5) 0.1386(4) 0.147(3) Uani 1 1 d . . .
O2W O 0.3829(4) 0.3180(3) 0.1247(2) 0.0535(9) Uani 1 1 d . . .
O3W O 0.9600(12) -0.0803(7) 0.0972(6) 0.081(3) Uiso 0.50 1 d P . .
O3'W O 0.9831(13) -0.0278(7) 0.0229(6) 0.092(3) Uiso 0.50 1 d P . .
Mn1 Mn 0.37289(9) 0.07335(5) 0.23910(4) 0.0426(2) Uani 1 1 d . . .
Mn2 Mn 0.17377(9) 0.30487(5) 0.04516(4) 0.0412(2) Uani 1 1 d . . .
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
C2 C1 C6 118.6(4) . . ?
C2 C1 C7 118.6(4) . . ?
C6 C1 C7 122.8(4) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 123.9(4) . . ?
C2 C3 N2 115.9(4) . . ?
C4 C3 N2 120.1(4) . . ?
N1 C4 C3 122.7(4) . . ?
N1 C4 C5 124.3(4) . . ?
C3 C4 C5 113.0(4) . . ?
C6 C5 C4 124.0(4) . . ?
C6 C5 N3 115.4(4) . . ?
C4 C5 N3 120.4(4) . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
O1 C7 O2 127.1(4) . . ?
O1 C7 C1 114.9(4) . . ?
O2 C7 C1 118.0(4) . . ?
C9 C8 C13 119.8(4) . . ?
C9 C8 N1 117.2(4) . . ?
C13 C8 N1 122.8(4) . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 118.3(4) . . ?
C12 C11 C14 121.1(5) . . ?
C10 C11 C14 120.4(4) . . ?
C13 C12 C11 121.6(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C8 C13 C12 119.3(4) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
O7 C14 O8 121.2(4) . . ?
O7 C14 C11 120.8(4) . . ?
O8 C14 C11 117.9(4) . . ?
O7 C14 Mn2 59.8(2) . 1_556 ?
O8 C14 Mn2 62.5(3) . 1_556 ?
C11 C14 Mn2 165.9(3) . 1_556 ?
C16 C15 C32 117.6(4) . . ?
C16 C15 C20 121.4(4) . . ?
C32 C15 C20 120.9(4) . . ?
C15 C16 C17 121.4(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 123.6(4) . . ?
C16 C17 N5 115.6(4) . . ?
C18 C17 N5 120.8(4) . . ?
N4 C18 C17 123.3(4) . . ?
N4 C18 C19 123.8(4) . . ?
C17 C18 C19 112.8(4) . . ?
C32 C19 C18 124.1(4) . . ?
C32 C19 N6 113.5(4) . . ?
C18 C19 N6 122.1(4) . . ?
O9 C20 O10 124.0(4) . . ?
O9 C20 C15 117.9(4) . . ?
O10 C20 C15 118.1(4) . . ?
C26 C21 C22 119.7(5) . . ?
C26 C21 N4 119.8(4) . . ?
C22 C21 N4 120.5(5) . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 122.1(5) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 118.2(5) . . ?
C23 C24 C27 121.0(5) . . ?
C25 C24 C27 120.8(5) . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C21 C26 C25 120.1(4) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O16 C27 O15 124.7(6) . . ?
O16 C27 C24 117.5(6) . . ?
O15 C27 C24 117.8(5) . . ?
N7 C28 C29 123.3(7) . . ?
N7 C28 H28 118.3 . . ?
C29 C28 H28 118.3 . . ?
C30 C29 C28 117.6(7) . . ?
C30 C29 H29 121.2 . . ?
C28 C29 H29 121.2 . . ?
C29 C30 C31 120.2(6) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C48 119.6(7) . . ?
C30 C31 H31 120.2 . . ?
C48 C31 H31 120.2 . . ?
C19 C32 C15 120.4(4) . . ?
C19 C32 H32 119.8 . . ?
C15 C32 H32 119.8 . . ?
N8 C33 C34 120.5(6) . . ?
N8 C33 C48 116.5(5) . . ?
C34 C33 C48 123.0(6) . . ?
C35 C34 C33 119.7(7) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C34 119.3(6) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 117.5(7) . . ?
C35 C36 H36 121.2 . . ?
C37 C36 H36 121.2 . . ?
N8 C37 C36 124.0(7) . . ?
N8 C37 H37 118.0 . . ?
C36 C37 H37 118.0 . . ?
N9 C38 C39 122.9(5) . . ?
N9 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C38 C39 C40 119.1(5) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C39 C40 C41 119.0(6) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C40 C41 C42 119.7(5) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
N9 C42 C41 121.0(5) . . ?
N9 C42 C43 114.8(4) . . ?
C41 C42 C43 124.1(5) . . ?
N10 C43 C44 121.7(5) . . ?
N10 C43 C42 117.1(4) . . ?
C44 C43 C42 121.2(5) . . ?
C45 C44 C43 118.9(5) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C46 C45 C44 120.0(5) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 118.0(5) . . ?
C45 C46 H46 121.0 . . ?
C47 C46 H46 121.0 . . ?
N10 C47 C46 123.1(5) . . ?
N10 C47 H47 118.5 . . ?
C46 C47 H47 118.5 . . ?
N7 C48 C31 119.9(6) . . ?
N7 C48 C33 116.1(5) . . ?
C31 C48 C33 124.0(6) . . ?
C4 N1 C8 129.5(4) . . ?
C4 N1 H1 107(4) . . ?
C8 N1 H1 122(4) . . ?
O3 N2 O4 122.7(4) . . ?
O3 N2 C3 118.6(4) . . ?
O4 N2 C3 118.7(4) . . ?
O5 N3 O6 124.1(5) . . ?
O5 N3 C5 118.5(4) . . ?
O6 N3 C5 117.4(4) . . ?
C18 N4 C21 124.5(4) . . ?
C18 N4 H4 114(4) . . ?
C21 N4 H4 118(4) . . ?
O11 N5 O12 123.1(4) . . ?
O11 N5 C17 118.2(4) . . ?
O12 N5 C17 118.7(4) . . ?
O13 N6 O14 124.9(4) . . ?
O13 N6 C19 117.7(4) . . ?
O14 N6 C19 117.4(4) . . ?
C28 N7 C48 119.4(5) . . ?
C28 N7 Mn1 123.5(4) . . ?
C48 N7 Mn1 117.1(4) . . ?
C37 N8 C33 119.0(5) . . ?
C37 N8 Mn1 123.5(4) . . ?
C33 N8 Mn1 117.5(4) . . ?
C38 N9 C42 118.3(4) . . ?
C38 N9 Mn2 124.0(3) . . ?
C42 N9 Mn2 117.7(3) . . ?
C47 N10 C43 118.4(5) . . ?
C47 N10 Mn2 124.1(4) . . ?
C43 N10 Mn2 117.2(3) . . ?
C7 O2 Mn1 128.2(3) . . ?
C14 O7 Mn2 90.9(3) . 1_556 ?
C14 O8 Mn2 88.2(3) . 1_556 ?
C20 O9 Mn2 136.2(3) . . ?
C20 O10 Mn1 156.1(3) . . ?
C27 O15 Mn1 128.7(4) . 2_556 ?
O3'W O3'W O3W 166.5(16) 2_755 . ?
O10 Mn1 O15 101.19(16) . 2_556 ?
O10 Mn1 O2 96.21(14) . . ?
O15 Mn1 O2 92.18(16) 2_556 . ?
O10 Mn1 N8 92.57(15) . . ?
O15 Mn1 N8 152.32(16) 2_556 . ?
O2 Mn1 N8 110.23(16) . . ?
O10 Mn1 N7 162.48(15) . . ?
O15 Mn1 N7 88.81(17) 2_556 . ?
O2 Mn1 N7 97.76(15) . . ?
N8 Mn1 N7 72.69(17) . . ?
O10 Mn1 O1W 73.0(2) . . ?
O15 Mn1 O1W 85.1(2) 2_556 . ?
O2 Mn1 O1W 168.1(2) . . ?
N8 Mn1 O1W 76.0(2) . . ?
N7 Mn1 O1W 93.8(2) . . ?
O9 Mn2 O2W 91.76(14) . . ?
O9 Mn2 O7 114.02(14) . 1_554 ?
O2W Mn2 O7 97.43(14) . 1_554 ?
O9 Mn2 N10 92.22(15) . . ?
O2W Mn2 N10 98.43(15) . . ?
O7 Mn2 N10 148.76(14) 1_554 . ?
O9 Mn2 N9 93.40(15) . . ?
O2W Mn2 N9 170.15(15) . . ?
O7 Mn2 N9 88.13(14) 1_554 . ?
N10 Mn2 N9 73.00(15) . . ?
O9 Mn2 O8 169.12(14) . 1_554 ?
O2W Mn2 O8 82.32(14) . 1_554 ?
O7 Mn2 O8 58.17(13) 1_554 1_554 ?
N10 Mn2 O8 97.66(14) . 1_554 ?
N9 Mn2 O8 93.84(15) . 1_554 ?
O9 Mn2 C14 143.25(15) . 1_554 ?
O2W Mn2 C14 93.14(15) . 1_554 ?
O7 Mn2 C14 29.25(13) 1_554 1_554 ?
N10 Mn2 C14 122.91(15) . 1_554 ?
N9 Mn2 C14 87.74(15) . 1_554 ?
O8 Mn2 C14 29.29(14) 1_554 1_554 ?
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
C1 C2 1.378(6) . ?
C1 C6 1.384(6) . ?
C1 C7 1.520(6) . ?
C2 C3 1.376(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(6) . ?
C3 N2 1.468(6) . ?
C4 N1 1.364(6) . ?
C4 C5 1.410(6) . ?
C5 C6 1.383(6) . ?
C5 N3 1.471(6) . ?
C6 H6 0.9500 . ?
C7 O1 1.242(6) . ?
C7 O2 1.254(6) . ?
C8 C9 1.381(6) . ?
C8 C13 1.384(7) . ?
C8 N1 1.410(6) . ?
C9 C10 1.385(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(6) . ?
C11 C14 1.490(6) . ?
C12 C13 1.386(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O7 1.260(6) . ?
C14 O8 1.262(6) . ?
C14 Mn2 2.578(5) 1_556 ?
C15 C16 1.379(7) . ?
C15 C32 1.398(6) . ?
C15 C20 1.501(6) . ?
C16 C17 1.381(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.415(6) . ?
C17 N5 1.463(6) . ?
C18 N4 1.372(6) . ?
C18 C19 1.418(6) . ?
C19 C32 1.376(6) . ?
C19 N6 1.480(6) . ?
C20 O9 1.254(5) . ?
C20 O10 1.255(6) . ?
C21 C26 1.380(7) . ?
C21 C22 1.394(7) . ?
C21 N4 1.417(6) . ?
C22 C23 1.370(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(7) . ?
C24 C27 1.483(8) . ?
C25 C26 1.389(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O16 1.242(7) . ?
C27 O15 1.248(7) . ?
C28 N7 1.333(7) . ?
C28 C29 1.376(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(11) . ?
C30 H30 0.9500 . ?
C31 C48 1.391(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 N8 1.342(7) . ?
C33 C34 1.392(8) . ?
C33 C48 1.477(8) . ?
C34 C35 1.381(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(9) . ?
C36 H36 0.9500 . ?
C37 N8 1.319(7) . ?
C37 H37 0.9500 . ?
C38 N9 1.344(6) . ?
C38 C39 1.365(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.367(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(7) . ?
C41 H41 0.9500 . ?
C42 N9 1.347(6) . ?
C42 C43 1.485(7) . ?
C43 N10 1.338(7) . ?
C43 C44 1.390(7) . ?
C44 C45 1.376(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.361(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(8) . ?
C46 H46 0.9500 . ?
C47 N10 1.330(7) . ?
C47 H47 0.9500 . ?
C48 N7 1.356(7) . ?
N1 H1 0.74(5) . ?
N2 O3 1.215(6) . ?
N2 O4 1.233(5) . ?
N3 O5 1.216(6) . ?
N3 O6 1.216(6) . ?
N4 H4 0.88(7) . ?
N5 O11 1.215(6) . ?
N5 O12 1.230(6) . ?
N6 O13 1.225(6) . ?
N6 O14 1.225(6) . ?
N7 Mn1 2.256(4) . ?
N8 Mn1 2.255(4) . ?
N9 Mn2 2.245(4) . ?
N10 Mn2 2.233(4) . ?
O2 Mn1 2.137(3) . ?
O7 Mn2 2.230(3) 1_556 ?
O8 Mn2 2.288(4) 1_556 ?
O9 Mn2 2.112(4) . ?
O10 Mn1 2.107(4) . ?
O15 Mn1 2.113(4) 2_556 ?
O1W Mn1 2.410(7) . ?
O2W Mn2 2.145(4) . ?
O3W O3'W 1.583(14) . ?
O3'W O3'W 1.23(2) 2_755 ?
Mn1 O15 2.113(4) 2_556 ?
Mn2 O7 2.230(3) 1_554 ?
Mn2 O8 2.288(4) 1_554 ?
Mn2 C14 2.578(5) 1_554 ?
