#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006662.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_7006662
loop_
_publ_author_name
'Sun, Yan-Qiong'
'Zhang, Jie'
'Yang, Guo-Yu'
_publ_section_title
;
 Molecular self-assemblies of a pi-conjugated redox-active bipyridinium
 cation with magnetic dimetallic oxalate-bridged trimeric clusters.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1685
_journal_page_last               1690
_journal_paper_doi               10.1039/b512695a
_journal_year                    2006
_chemical_formula_sum            'C68 H69 Fe2 Mn N12 O38.5'
_chemical_formula_weight         1836.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.3650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9876(4)
_cell_length_b                   20.4369(6)
_cell_length_c                   15.9420(5)
_cell_measurement_reflns_used    8260
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0357
_cell_volume                     3853.6(2)
_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_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29888
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8744
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.333(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         15187
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0619P)²+2.0006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                14645
_reflns_number_total             15187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512695a.txt
_cod_data_source_block           s_1
_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_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C68 H69 Fe2 Mn N12 O38.50'
_cod_database_code               7006662
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Fe1 Fe 0.48835(3) 0.71792(2) 0.96718(2) 0.01748(9) Uani 1 1 d . . .
Fe2 Fe 0.92867(3) 1.03732(2) 0.57657(2) 0.01854(9) Uani 1 1 d . . .
Mn1 Mn 0.70474(4) 0.88029(3) 0.77228(3) 0.01767(9) Uani 1 1 d . . .
O1 O 0.57964(16) 0.80284(11) 0.76115(12) 0.0189(4) Uani 1 1 d . . .
O2 O 0.67547(16) 0.86788(11) 0.90373(12) 0.0197(4) Uani 1 1 d . . .
O3 O 0.48828(16) 0.73938(11) 0.84247(12) 0.0202(4) Uani 1 1 d . . .
O4 O 0.57814(17) 0.80378(11) 0.97994(12) 0.0209(4) Uani 1 1 d . . .
O5 O 0.63339(18) 0.66806(12) 0.96620(14) 0.0268(5) Uani 1 1 d . . .
O6 O 0.53214(18) 0.70182(12) 1.09177(13) 0.0257(5) Uani 1 1 d . . .
O7 O 0.7947(2) 0.64413(16) 1.0535(2) 0.0473(7) Uani 1 1 d . . .
O8 O 0.6835(3) 0.6762(2) 1.18780(17) 0.0569(9) Uani 1 1 d . . .
O9 O 0.38192(16) 0.64497(11) 0.93048(13) 0.0210(4) Uani 1 1 d . . .
O10 O 0.34476(18) 0.76221(12) 0.98017(14) 0.0252(4) Uani 1 1 d . . .
O11 O 0.19820(19) 0.61901(13) 0.91113(16) 0.0328(5) Uani 1 1 d . . .
O12 O 0.1577(2) 0.74685(15) 0.96211(17) 0.0364(6) Uani 1 1 d . . .
O13 O 0.73864(16) 0.88969(11) 0.64150(12) 0.0208(4) Uani 1 1 d . . .
O14 O 0.82796(16) 0.95915(11) 0.78271(12) 0.0208(4) Uani 1 1 d . . .
O15 O 0.84254(17) 0.95010(11) 0.56558(13) 0.0212(4) Uani 1 1 d . . .
O16 O 0.92156(17) 1.02015(11) 0.70102(13) 0.0226(4) Uani 1 1 d . . .
O17 O 1.07137(18) 0.99260(12) 0.56315(14) 0.0269(5) Uani 1 1 d . . .
O18 O 1.03217(17) 1.11134(12) 0.61054(14) 0.0259(5) Uani 1 1 d . . .
O19 O 1.2553(2) 1.01166(16) 0.56577(19) 0.0431(7) Uani 1 1 d . . .
O20 O 1.21389(19) 1.13948(15) 0.62357(17) 0.0370(6) Uani 1 1 d . . .
O21 O 0.89556(18) 1.05396(13) 0.45170(13) 0.0275(5) Uani 1 1 d . . .
O22 O 0.77808(17) 1.08369(12) 0.56968(15) 0.0264(5) Uani 1 1 d . . .
O23 O 0.7703(2) 1.10220(17) 0.35215(16) 0.0453(7) Uani 1 1 d . . .
O24 O 0.62456(19) 1.10481(15) 0.47429(19) 0.0429(7) Uani 1 1 d . . .
N1 N -0.3609(2) 0.45474(15) 1.21113(15) 0.0210(5) Uani 1 1 d . . .
N2 N 0.11365(18) 0.45550(13) 1.00248(15) 0.0181(5) Uani 1 1 d . . .
N3 N 0.1812(2) 0.41287(15) 0.88865(15) 0.0246(6) Uani 1 1 d . . .
N4 N 0.2621(2) 0.39888(15) 0.84016(16) 0.0248(6) Uani 1 1 d . . .
N5 N 0.44256(19) 0.40173(14) 0.81037(16) 0.0209(5) Uani 1 1 d . . .
N6 N 0.8441(2) 0.2931(2) 0.56343(19) 0.0399(8) Uani 1 1 d . . .
N7 N 0.7478(2) 0.42806(19) 0.90366(17) 0.0340(7) Uani 1 1 d . . .
N8 N 1.1419(2) 0.33548(15) 0.64334(16) 0.0259(6) Uani 1 1 d . . .
N9 N 1.3181(2) 0.35099(17) 0.60921(17) 0.0326(7) Uani 1 1 d . . .
N10 N 1.3995(2) 0.34233(17) 0.55943(17) 0.0301(6) Uani 1 1 d . . .
N11 N 1.47240(19) 0.30101(14) 0.44752(15) 0.0185(5) Uani 1 1 d . . .
N12 N 1.9573(2) 0.30631(15) 0.25284(16) 0.0247(6) Uani 1 1 d . . .
C1 C -0.3392(2) 0.40622(16) 1.15928(18) 0.0208(6) Uani 1 1 d . . .
H27A H -0.3891 0.3711 1.1514 0.025 Uiso 1 1 calc R . .
C2 C -0.2874(2) 0.50460(17) 1.22173(18) 0.0219(6) Uani 1 1 d . . .
H28A H -0.3009 0.5390 1.2569 0.026 Uiso 1 1 calc R . .
C3 C -0.2477(2) 0.40499(15) 1.11692(18) 0.0194(6) Uani 1 1 d . . .
H25A H -0.2372 0.3704 1.0812 0.023 Uiso 1 1 calc R . .
C4 C -0.1918(2) 0.50735(16) 1.18263(18) 0.0194(6) Uani 1 1 d . . .
H26A H -0.1423 0.5426 1.1924 0.023 Uiso 1 1 calc R . .
C5 C -0.1714(2) 0.45686(15) 1.12891(16) 0.0164(5) Uani 1 1 d . . .
C6 C -0.0715(2) 0.45736(16) 1.08495(17) 0.0166(5) Uani 1 1 d . . .
C7 C -0.0239(2) 0.39818(15) 1.06438(17) 0.0179(5) Uani 1 1 d . . .
H21A H -0.0546 0.3587 1.0788 0.021 Uiso 1 1 calc R . .
C8 C -0.0225(2) 0.51596(15) 1.06289(18) 0.0200(6) Uani 1 1 d . . .
H22A H -0.0521 0.5560 1.0762 0.024 Uiso 1 1 calc R . .
C9 C 0.0680(2) 0.39814(15) 1.02300(17) 0.0182(5) Uani 1 1 d . . .
H19A H 0.0990 0.3587 1.0090 0.022 Uiso 1 1 calc R . .
C10 C 0.0697(2) 0.51387(16) 1.02136(18) 0.0203(6) Uani 1 1 d . . .
H20A H 0.1020 0.5526 1.0062 0.024 Uiso 1 1 calc R . .
C11 C 0.2063(2) 0.45115(16) 0.95408(18) 0.0190(6) Uani 1 1 d . . .
C12 C 0.3625(2) 0.42380(16) 0.86351(18) 0.0203(6) Uani 1 1 d . . .
C13 C 0.3121(2) 0.48169(15) 0.98271(17) 0.0180(5) Uani 1 1 d . . .
C14 C 0.3975(2) 0.46539(15) 0.93387(17) 0.0185(5) Uani 1 1 d . . .
C15 C 0.3393(2) 0.51954(15) 1.05671(18) 0.0198(6) Uani 1 1 d . . .
H16A H 0.2842 0.5300 1.0894 0.024 Uiso 1 1 calc R . .
C16 C 0.5091(2) 0.48689(16) 0.96030(18) 0.0210(6) Uani 1 1 d . . .
H15A H 0.5659 0.4756 0.9296 0.025 Uiso 1 1 calc R . .
C17 C 0.4484(2) 0.54080(16) 1.08005(18) 0.0208(5) Uani 1 1 d . . .
H18A H 0.4667 0.5663 1.1286 0.025 Uiso 1 1 calc R . .
C18 C 0.5331(2) 0.52490(16) 1.03228(19) 0.0226(6) Uani 1 1 d . . .
H17A H 0.6063 0.5402 1.0494 0.027 Uiso 1 1 calc R . .
C19 C 0.4626(3) 0.33774(18) 0.8060(2) 0.0334(8) Uani 1 1 d . . .
H9A H 0.4266 0.3086 0.8375 0.040 Uiso 1 1 calc R . .
C20 C 0.4934(3) 0.44531(17) 0.76524(19) 0.0248(6) Uani 1 1 d . . .
H10A H 0.4781 0.4897 0.7688 0.030 Uiso 1 1 calc R . .
C21 C 0.5365(3) 0.31454(19) 0.7550(2) 0.0344(8) Uani 1 1 d . . .
H7A H 0.5498 0.2698 0.7521 0.041 Uiso 1 1 calc R . .
C22 C 0.5680(3) 0.42394(18) 0.7140(2) 0.0277(7) Uani 1 1 d . . .
H8A H 0.6029 0.4542 0.6833 0.033 Uiso 1 1 calc R . .
C23 C 0.5916(2) 0.35799(17) 0.70755(18) 0.0232(6) Uani 1 1 d . . .
C24 C 0.6759(2) 0.3347(2) 0.6549(2) 0.0281(7) Uani 1 1 d . . .
C25 C 0.7113(3) 0.2699(2) 0.6574(3) 0.0416(9) Uani 1 1 d . . .
H3A H 0.6793 0.2392 0.6895 0.050 Uiso 1 1 calc R . .
C26 C 0.7250(2) 0.3780(2) 0.60457(19) 0.0332(8) Uani 1 1 d . . .
H4A H 0.7027 0.4216 0.5999 0.040 Uiso 1 1 calc R . .
C27 C 0.7951(3) 0.2514(2) 0.6112(3) 0.0471(11) Uani 1 1 d . . .
H1A H 0.8183 0.2079 0.6136 0.056 Uiso 1 1 calc R . .
C28 C 0.8090(3) 0.3541(2) 0.5611(2) 0.0406(10) Uani 1 1 d . . .
H2A H 0.8423 0.3836 0.5282 0.049 Uiso 1 1 calc R . .
C29 C 0.7708(2) 0.3649(2) 0.89225(19) 0.0328(8) Uani 1 1 d . . .
H29A H 0.7306 0.3337 0.9175 0.039 Uiso 1 1 calc R . .
C30 C 0.8075(3) 0.4712(2) 0.8687(2) 0.0343(8) Uani 1 1 d . . .
H30A H 0.7938 0.5154 0.8766 0.041 Uiso 1 1 calc R . .
C31 C 0.8510(2) 0.3432(2) 0.84489(18) 0.0283(7) Uani 1 1 d . . .
H31A H 0.8641 0.2987 0.8391 0.034 Uiso 1 1 calc R . .
C32 C 0.8912(3) 0.4542(2) 0.8199(2) 0.0324(8) Uani 1 1 d . . .
H32A H 0.9321 0.4865 0.7972 0.039 Uiso 1 1 calc R . .
C33 C 0.9115(2) 0.38944(19) 0.80623(18) 0.0262(7) Uani 1 1 d . . .
C34 C 0.9944(2) 0.36974(19) 0.75050(18) 0.0259(7) Uani 1 1 d . . .
C35 C 1.0427(3) 0.30846(19) 0.7549(2) 0.0294(7) Uani 1 1 d . . .
H35A H 1.0254 0.2785 0.7948 0.035 Uiso 1 1 calc R . .
C36 C 1.0227(3) 0.4139(2) 0.6905(2) 0.0309(7) Uani 1 1 d . . .
H36A H 0.9908 0.4555 0.6859 0.037 Uiso 1 1 calc R . .
C37 C 1.1167(3) 0.29107(18) 0.7003(2) 0.0289(7) Uani 1 1 d . . .
H37A H 1.1487 0.2495 0.7029 0.035 Uiso 1 1 calc R . .
C38 C 1.0978(3) 0.3957(2) 0.6381(2) 0.0326(8) Uani 1 1 d . . .
H38A H 1.1180 0.4254 0.5989 0.039 Uiso 1 1 calc R . .
C39 C 1.2235(2) 0.31917(18) 0.5881(2) 0.0247(7) Uani 1 1 d . . .
C40 C 1.3787(2) 0.30273(17) 0.49508(18) 0.0210(6) Uani 1 1 d . . .
C41 C 1.1925(2) 0.27715(16) 0.51848(18) 0.0204(6) Uani 1 1 d . . .
C42 C 1.2781(2) 0.26770(16) 0.46731(18) 0.0199(6) Uani 1 1 d . . .
C43 C 1.0857(2) 0.24800(17) 0.49581(19) 0.0234(6) Uani 1 1 d . . .
H44A H 1.0296 0.2541 0.5290 0.028 Uiso 1 1 calc R . .
C44 C 1.2541(2) 0.22994(17) 0.39287(18) 0.0229(6) Uani 1 1 d . . .
H43A H 1.3083 0.2244 0.3579 0.027 Uiso 1 1 calc R . .
C45 C 1.0660(2) 0.21042(19) 0.42384(19) 0.0273(7) Uani 1 1 d . . .
H45A H 0.9959 0.1905 0.4085 0.033 Uiso 1 1 calc R . .
C46 C 1.1503(3) 0.20154(18) 0.37266(19) 0.0283(7) Uani 1 1 d . . .
H46A H 1.1347 0.1758 0.3241 0.034 Uiso 1 1 calc R . .
C47 C 1.5192(2) 0.24269(16) 0.42998(18) 0.0222(6) Uani 1 1 d . . .
H47A H 1.4888 0.2035 0.4455 0.027 Uiso 1 1 calc R . .
C48 C 1.5141(2) 0.35852(16) 0.42619(17) 0.0208(6) Uani 1 1 d . . .
H48A H 1.4795 0.3974 0.4382 0.025 Uiso 1 1 calc R . .
C49 C 1.6119(2) 0.24260(16) 0.38897(18) 0.0190(6) Uani 1 1 d . . .
H49A H 1.6434 0.2032 0.3755 0.023 Uiso 1 1 calc R . .
C50 C 1.6086(2) 0.36020(16) 0.38628(18) 0.0192(5) Uani 1 1 d . . .
H50A H 1.6383 0.4000 0.3721 0.023 Uiso 1 1 calc R . .
C51 C 1.6585(2) 0.30157(16) 0.36761(17) 0.0174(5) Uani 1 1 d . . .
C52 C 1.7614(2) 0.30298(16) 0.32709(17) 0.0175(5) Uani 1 1 d . . .
C53 C 1.7888(2) 0.25168(16) 0.27616(18) 0.0217(6) Uani 1 1 d . . .
H53A H 1.7418 0.2153 0.2662 0.026 Uiso 1 1 calc R . .
C54 C 1.8349(2) 0.35593(16) 0.33938(17) 0.0205(6) Uani 1 1 d . . .
H54A H 1.8199 0.3911 0.3728 0.025 Uiso 1 1 calc R . .
C55 C 1.8866(2) 0.25558(17) 0.24062(19) 0.0241(6) Uani 1 1 d . . .
H55A H 1.9038 0.2212 0.2067 0.029 Uiso 1 1 calc R . .
C56 C 1.9306(2) 0.35568(17) 0.30136(19) 0.0251(6) Uani 1 1 d . . .
H56A H 1.9789 0.3915 0.3098 0.030 Uiso 1 1 calc R . .
C57 C 0.5554(2) 0.78462(14) 0.83073(17) 0.0163(5) Uani 1 1 d . . .
C58 C 0.6089(2) 0.82266(14) 0.91177(17) 0.0169(5) Uani 1 1 d . . .
C59 C 0.6955(3) 0.66223(17) 1.0397(2) 0.0293(7) Uani 1 1 d . . .
C60 C 0.6349(3) 0.68111(19) 1.1150(2) 0.0318(7) Uani 1 1 d . . .
C61 C 0.2761(2) 0.65729(16) 0.93140(19) 0.0229(6) Uani 1 1 d . . .
C62 C 0.2544(2) 0.72781(17) 0.96069(18) 0.0240(6) Uani 1 1 d . . .
C63 C 0.8061(2) 0.93378(15) 0.63304(17) 0.0167(5) Uani 1 1 d D . .
C64 C 0.8549(2) 0.97471(15) 0.71354(17) 0.0172(5) Uani 1 1 d D . .
C65 C 1.1596(2) 1.02974(19) 0.5743(2) 0.0283(7) Uani 1 1 d . . .
C66 C 1.1377(2) 1.10035(18) 0.6047(2) 0.0262(6) Uani 1 1 d . . .
C67 C 0.7999(3) 1.08270(18) 0.4243(2) 0.0275(7) Uani 1 1 d . . .
C68 C 0.7247(3) 1.09162(17) 0.4933(2) 0.0274(7) Uani 1 1 d . . .
O1W O 0.83524(18) 0.80811(13) 0.80376(15) 0.0275(5) Uani 1 1 d . . .
H2 H 0.9071 0.8019 0.7851 0.080 Uiso 1 1 d R . .
H1 H 0.8150 0.7776 0.8172 0.080 Uiso 1 1 d R . .
O2W O 0.57465(17) 0.95406(12) 0.73865(14) 0.0233(4) Uani 1 1 d . . .
H4 H 0.5044 0.9567 0.7542 0.080 Uiso 1 1 d R . .
H3 H 0.5842 0.9928 0.7170 0.080 Uiso 1 1 d R . .
O3W O -0.0478(3) 0.7488(2) 1.0287(3) 0.0771(12) Uani 1 1 d . . .
O4W O 1.0447(3) 1.15563(16) 0.78935(19) 0.0478(7) Uani 1 1 d . . .
H8 H 1.0476 1.1447 0.7331 0.080 Uiso 1 1 d R . .
H7 H 1.1097 1.1525 0.8246 0.080 Uiso 1 1 d R . .
O5W O 0.6264(3) 1.07896(17) 0.6927(3) 0.0719(12) Uani 1 1 d . . .
O6W O 0.5788(2) 1.08888(13) 0.22816(15) 0.0342(5) Uani 1 1 d . . .
H12 H 0.5980 1.1014 0.1816 0.080 Uiso 1 1 d R . .
H11 H 0.6451 1.0938 0.2611 0.080 Uiso 1 1 d R . .
O7W O 0.7120(4) 0.5432(2) 0.6346(3) 0.0132(8) Uani 0.40 1 d P . .
O71W O 0.5465(7) 0.5144(5) 0.4947(6) 0.055(2) Uani 0.40 1 d P . .
O72W O 0.5963(11) 0.5416(7) 0.5592(7) 0.036(3) Uani 0.20 1 d P . .
O81W O 1.4081(5) 1.1100(4) 0.5266(5) 0.069(2) Uani 0.50 1 d P . .
O82W O 1.4400(4) 1.1735(4) 0.5950(4) 0.0543(17) Uani 0.50 1 d P . .
O9W O 0.8551(7) 1.1493(3) 0.8720(6) 0.176(4) Uani 1 1 d . . .
O11W O 0.6533(5) 1.1670(3) 0.8122(3) 0.1036(17) Uani 1 1 d . . .
O10W O 0.4649(6) 1.1677(4) 0.6926(5) 0.067(2) Uani 0.50 1 d P . .
O12W O 0.7780(2) 0.68275(15) 0.84246(18) 0.0445(7) Uani 1 1 d . . .
H23 H 0.8368 0.6773 0.8637 0.080 Uiso 1 1 d R . .
H24 H 0.7497 0.6787 0.8892 0.080 Uiso 1 1 d R . .
O13W O -0.0241(3) 0.6126(2) 0.8282(3) 0.0822(13) Uani 1 1 d . . .
O14W O 0.6221(3) 0.6322(2) 0.7219(2) 0.0748(12) Uani 1 1 d . . .
O15W O 1.0538(3) 1.0595(2) 0.3358(3) 0.0718(11) 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'
Fe Fe 0.3463 0.8444 '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
O10 Fe1 O9 81.18(9) . . ?
O10 Fe1 O6 93.63(9) . . ?
O9 Fe1 O6 102.79(9) . . ?
O10 Fe1 O5 173.73(9) . . ?
O9 Fe1 O5 97.56(9) . . ?
O6 Fe1 O5 80.63(9) . . ?
O10 Fe1 O3 98.11(9) . . ?
O9 Fe1 O3 88.62(8) . . ?
O6 Fe1 O3 164.78(8) . . ?
O5 Fe1 O3 87.98(9) . . ?
O10 Fe1 O4 92.84(9) . . ?
O9 Fe1 O4 166.47(9) . . ?
O6 Fe1 O4 89.63(9) . . ?
O5 Fe1 O4 89.65(9) . . ?
O3 Fe1 O4 80.18(8) . . ?
O18 Fe2 O17 82.41(10) . . ?
O18 Fe2 O21 99.04(10) . . ?
O17 Fe2 O21 90.34(9) . . ?
O18 Fe2 O22 99.85(10) . . ?
O17 Fe2 O22 170.82(9) . . ?
O21 Fe2 O22 80.52(9) . . ?
O18 Fe2 O16 89.36(9) . . ?
O17 Fe2 O16 101.54(9) . . ?
O21 Fe2 O16 166.31(8) . . ?
O22 Fe2 O16 87.42(9) . . ?
O18 Fe2 O15 166.64(9) . . ?
O17 Fe2 O15 91.23(9) . . ?
O21 Fe2 O15 92.71(9) . . ?
O22 Fe2 O15 88.29(9) . . ?
O16 Fe2 O15 80.38(8) . . ?
O1W Mn1 O1 89.17(9) . . ?
O1W Mn1 O2W 178.89(9) . . ?
O1 Mn1 O2W 91.56(8) . . ?
O1W Mn1 O14 91.79(9) . . ?
O1 Mn1 O14 179.03(9) . . ?
O2W Mn1 O14 87.47(9) . . ?
O1W Mn1 O2 85.47(8) . . ?
O1 Mn1 O2 77.16(7) . . ?
O2W Mn1 O2 95.50(8) . . ?
O14 Mn1 O2 102.99(8) . . ?
O1W Mn1 O13 92.39(8) . . ?
O1 Mn1 O13 102.63(8) . . ?
O2W Mn1 O13 86.64(8) . . ?
O14 Mn1 O13 77.26(8) . . ?
O2 Mn1 O13 177.85(9) . . ?
C57 O1 Mn1 113.76(18) . . ?
C58 O2 Mn1 112.95(17) . . ?
C57 O3 Fe1 113.86(18) . . ?
C58 O4 Fe1 113.43(18) . . ?
C59 O5 Fe1 114.3(2) . . ?
C60 O6 Fe1 114.9(2) . . ?
C61 O9 Fe1 115.7(2) . . ?
C62 O10 Fe1 115.9(2) . . ?
C63 O13 Mn1 113.20(18) . . ?
C64 O14 Mn1 113.22(18) . . ?
C63 O15 Fe2 113.16(19) . . ?
C64 O16 Fe2 114.21(18) . . ?
C65 O17 Fe2 114.6(2) . . ?
C66 O18 Fe2 115.0(2) . . ?
C67 O21 Fe2 115.7(2) . . ?
C68 O22 Fe2 114.3(2) . . ?
C2 N1 C1 116.7(2) . . ?
C9 N2 C10 121.3(2) . . ?
C9 N2 C11 116.6(2) . . ?
C10 N2 C11 121.9(3) . . ?
C11 N3 N4 119.2(2) . . ?
C12 N4 N3 117.7(3) . . ?
C19 N5 C20 121.2(3) . . ?
C19 N5 C12 118.5(3) . . ?
C20 N5 C12 120.3(3) . . ?
C28 N6 C27 116.8(3) . . ?
C30 N7 C29 116.8(3) . . ?
C38 N8 C37 122.1(3) . . ?
C38 N8 C39 118.0(3) . . ?
C37 N8 C39 119.8(3) . . ?
C39 N9 N10 117.3(3) . . ?
C40 N10 N9 118.5(3) . . ?
C48 N11 C47 122.0(2) . . ?
C48 N11 C40 117.5(3) . . ?
C47 N11 C40 120.4(3) . . ?
C55 N12 C56 117.6(2) . . ?
N1 C1 C3 124.4(3) . . ?
N1 C1 H27A 117.8 . . ?
C3 C1 H27A 117.8 . . ?
N1 C2 C4 123.1(3) . . ?
N1 C2 H28A 118.4 . . ?
C4 C2 H28A 118.4 . . ?
C1 C3 C5 118.4(3) . . ?
C1 C3 H25A 120.8 . . ?
C5 C3 H25A 120.8 . . ?
C5 C4 C2 119.2(3) . . ?
C5 C4 H26A 120.4 . . ?
C2 C4 H26A 120.4 . . ?
C4 C5 C3 118.2(2) . . ?
C4 C5 C6 121.6(3) . . ?
C3 C5 C6 120.2(3) . . ?
C7 C6 C8 118.4(2) . . ?
C7 C6 C5 119.8(3) . . ?
C8 C6 C5 121.8(3) . . ?
C9 C7 C6 120.2(3) . . ?
C9 C7 H21A 119.9 . . ?
C6 C7 H21A 119.9 . . ?
C10 C8 C6 119.7(3) . . ?
C10 C8 H22A 120.2 . . ?
C6 C8 H22A 120.2 . . ?
N2 C9 C7 120.1(3) . . ?
N2 C9 H19A 119.9 . . ?
C7 C9 H19A 119.9 . . ?
N2 C10 C8 120.3(3) . . ?
N2 C10 H20A 119.9 . . ?
C8 C10 H20A 119.9 . . ?
N3 C11 C13 126.9(3) . . ?
N3 C11 N2 111.5(2) . . ?
C13 C11 N2 121.4(3) . . ?
N4 C12 C14 127.0(3) . . ?
N4 C12 N5 112.3(3) . . ?
C14 C12 N5 120.7(2) . . ?
C15 C13 C11 125.8(2) . . ?
C15 C13 C14 120.0(3) . . ?
C11 C13 C14 113.9(3) . . ?
C16 C14 C12 124.7(3) . . ?
C16 C14 C13 119.8(3) . . ?
C12 C14 C13 115.3(2) . . ?
C17 C15 C13 118.9(3) . . ?
C17 C15 H16A 120.6 . . ?
C13 C15 H16A 120.6 . . ?
C18 C16 C14 119.0(3) . . ?
C18 C16 H15A 120.5 . . ?
C14 C16 H15A 120.5 . . ?
C15 C17 C18 121.5(3) . . ?
C15 C17 H18A 119.3 . . ?
C18 C17 H18A 119.3 . . ?
C16 C18 C17 120.8(3) . . ?
C16 C18 H17A 119.6 . . ?
C17 C18 H17A 119.6 . . ?
N5 C19 C21 120.4(3) . . ?
N5 C19 H9A 119.8 . . ?
C21 C19 H9A 119.8 . . ?
N5 C20 C22 120.0(3) . . ?
N5 C20 H10A 120.0 . . ?
C22 C20 H10A 120.0 . . ?
C19 C21 C23 120.3(3) . . ?
C19 C21 H7A 119.8 . . ?
C23 C21 H7A 119.8 . . ?
C20 C22 C23 120.9(3) . . ?
C20 C22 H8A 119.5 . . ?
C23 C22 H8A 119.5 . . ?
C22 C23 C21 117.2(3) . . ?
C22 C23 C24 121.2(3) . . ?
C21 C23 C24 121.6(3) . . ?
C26 C24 C25 117.9(3) . . ?
C26 C24 C23 120.8(3) . . ?
C25 C24 C23 121.3(3) . . ?
C24 C25 C27 119.2(4) . . ?
C24 C25 H3A 120.4 . . ?
C27 C25 H3A 120.4 . . ?
C24 C26 C28 118.2(4) . . ?
C24 C26 H4A 120.9 . . ?
C28 C26 H4A 120.9 . . ?
N6 C27 C25 123.3(4) . . ?
N6 C27 H1A 118.3 . . ?
C25 C27 H1A 118.3 . . ?
N6 C28 C26 124.7(4) . . ?
N6 C28 H2A 117.7 . . ?
C26 C28 H2A 117.7 . . ?
N7 C29 C31 123.9(3) . . ?
N7 C29 H29A 118.0 . . ?
C31 C29 H29A 118.0 . . ?
N7 C30 C32 123.6(4) . . ?
N7 C30 H30A 118.2 . . ?
C32 C30 H30A 118.2 . . ?
C29 C31 C33 118.7(4) . . ?
C29 C31 H31A 120.7 . . ?
C33 C31 H31A 120.7 . . ?
C33 C32 C30 119.1(3) . . ?
C33 C32 H32A 120.4 . . ?
C30 C32 H32A 120.4 . . ?
C32 C33 C31 117.8(3) . . ?
C32 C33 C34 120.5(3) . . ?
C31 C33 C34 121.7(3) . . ?
C35 C34 C36 118.4(3) . . ?
C35 C34 C33 122.0(3) . . ?
C36 C34 C33 119.6(3) . . ?
C34 C35 C37 120.5(3) . . ?
C34 C35 H35A 119.7 . . ?
C37 C35 H35A 119.7 . . ?
C38 C36 C34 119.9(3) . . ?
C38 C36 H36A 120.1 . . ?
C34 C36 H36A 120.1 . . ?
N8 C37 C35 119.0(3) . . ?
N8 C37 H37A 120.5 . . ?
C35 C37 H37A 120.5 . . ?
N8 C38 C36 120.1(3) . . ?
N8 C38 H38A 120.0 . . ?
C36 C38 H38A 120.0 . . ?
N9 C39 C41 128.1(3) . . ?
N9 C39 N8 111.8(3) . . ?
C41 C39 N8 120.0(3) . . ?
N10 C40 C42 127.5(3) . . ?
N10 C40 N11 111.2(3) . . ?
C42 C40 N11 121.2(3) . . ?
C39 C41 C43 125.1(3) . . ?
C39 C41 C42 114.4(3) . . ?
C43 C41 C42 120.4(3) . . ?
C44 C42 C40 126.2(2) . . ?
C44 C42 C41 119.4(3) . . ?
C40 C42 C41 114.2(3) . . ?
C45 C43 C41 118.7(3) . . ?
C45 C43 H44A 120.7 . . ?
C41 C43 H44A 120.7 . . ?
C46 C44 C42 119.2(3) . . ?
C46 C44 H43A 120.4 . . ?
C42 C44 H43A 120.4 . . ?
C43 C45 C46 121.0(3) . . ?
C43 C45 H45A 119.5 . . ?
C46 C45 H45A 119.5 . . ?
C44 C46 C45 121.4(3) . . ?
C44 C46 H46A 119.3 . . ?
C45 C46 H46A 119.3 . . ?
N11 C47 C49 119.2(3) . . ?
N11 C47 H47A 120.4 . . ?
C49 C47 H47A 120.4 . . ?
N11 C48 C50 120.2(3) . . ?
N11 C48 H48A 119.9 . . ?
C50 C48 H48A 119.9 . . ?
C47 C49 C51 120.1(3) . . ?
C47 C49 H49A 120.0 . . ?
C51 C49 H49A 120.0 . . ?
C48 C50 C51 119.2(3) . . ?
C48 C50 H50A 120.4 . . ?
C51 C50 H50A 120.4 . . ?
C50 C51 C49 119.2(2) . . ?
C50 C51 C52 119.5(3) . . ?
C49 C51 C52 121.2(3) . . ?
C54 C52 C53 117.6(2) . . ?
C54 C52 C51 120.5(3) . . ?
C53 C52 C51 121.9(3) . . ?
C55 C53 C52 119.3(3) . . ?
C55 C53 H53A 120.4 . . ?
C52 C53 H53A 120.4 . . ?
C56 C54 C52 119.2(3) . . ?
C56 C54 H54A 120.4 . . ?
C52 C54 H54A 120.4 . . ?
N12 C55 C53 123.0(3) . . ?
N12 C55 H55A 118.5 . . ?
C53 C55 H55A 118.5 . . ?
N12 C56 C54 123.3(3) . . ?
N12 C56 H56A 118.4 . . ?
C54 C56 H56A 118.4 . . ?
O1 C57 O3 126.7(3) . . ?
O1 C57 C58 117.7(2) . . ?
O3 C57 C58 115.5(2) . . ?
O2 C58 O4 126.8(3) . . ?
O2 C58 C57 118.1(2) . . ?
O4 C58 C57 115.1(2) . . ?
O7 C59 O5 126.1(3) . . ?
O7 C59 C60 119.9(3) . . ?
O5 C59 C60 114.0(3) . . ?
O8 C60 O6 125.8(4) . . ?
O8 C60 C59 120.4(3) . . ?
O6 C60 C59 113.8(3) . . ?
O11 C61 O9 125.5(3) . . ?
O11 C61 C62 121.1(3) . . ?
O9 C61 C62 113.4(3) . . ?
O12 C62 O10 125.7(3) . . ?
O12 C62 C61 120.4(3) . . ?
O10 C62 C61 113.9(2) . . ?
O13 C63 O15 127.4(3) . . ?
O13 C63 C64 117.7(2) . . ?
O15 C63 C64 114.9(2) . . ?
O14 C64 O16 126.4(3) . . ?
O14 C64 C63 118.4(2) . . ?
O16 C64 C63 115.2(2) . . ?
O19 C65 O17 124.4(4) . . ?
O19 C65 C66 121.3(3) . . ?
O17 C65 C66 114.3(3) . . ?
O20 C66 O18 124.7(4) . . ?
O20 C66 C65 121.9(3) . . ?
O18 C66 C65 113.4(3) . . ?
O23 C67 O21 124.9(3) . . ?
O23 C67 C68 121.5(3) . . ?
O21 C67 C68 113.5(3) . . ?
O24 C68 O22 125.5(3) . . ?
O24 C68 C67 120.9(3) . . ?
O22 C68 C67 113.6(3) . . ?
H2 O1W H1 110.0 . . ?
H4 O2W H3 103.7 . . ?
H8 O4W H7 115.2 . . ?
H12 O6W H11 98.0 . . ?
H23 O12W H24 94.0 . . ?
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
Fe1 O10 1.985(2) . ?
Fe1 O9 1.987(2) . ?
Fe1 O6 1.997(2) . ?
Fe1 O5 2.018(2) . ?
Fe1 O3 2.036(2) . ?
Fe1 O4 2.051(2) . ?
Fe2 O18 1.976(2) . ?
Fe2 O17 1.982(2) . ?
Fe2 O21 1.995(2) . ?
Fe2 O22 2.026(2) . ?
Fe2 O16 2.030(2) . ?
Fe2 O15 2.053(2) . ?
Mn1 O1W 2.149(2) . ?
Mn1 O1 2.168(2) . ?
Mn1 O2W 2.173(2) . ?
Mn1 O14 2.174(2) . ?
Mn1 O2 2.1951(19) . ?
Mn1 O13 2.1965(19) . ?
O1 C57 1.248(3) . ?
O2 C58 1.242(4) . ?
O3 C57 1.260(4) . ?
O4 C58 1.263(3) . ?
O5 C59 1.288(4) . ?
O6 C60 1.298(4) . ?
O7 C59 1.231(4) . ?
O8 C60 1.216(4) . ?
O9 C61 1.296(4) . ?
O10 C62 1.286(4) . ?
O11 C61 1.221(4) . ?
O12 C62 1.226(4) . ?
O13 C63 1.233(4) . ?
O14 C64 1.240(3) . ?
O15 C63 1.269(3) . ?
O16 C64 1.262(4) . ?
O17 C65 1.291(4) . ?
O18 C66 1.302(4) . ?
O19 C65 1.233(4) . ?
O20 C66 1.215(4) . ?
O21 C67 1.300(4) . ?
O22 C68 1.290(4) . ?
O23 C67 1.214(4) . ?
O24 C68 1.219(4) . ?
N1 C2 1.340(4) . ?
N1 C1 1.344(4) . ?
N2 C9 1.356(4) . ?
N2 C10 1.357(4) . ?
N2 C11 1.454(3) . ?
N3 C11 1.299(4) . ?
N3 N4 1.365(3) . ?
N4 C12 1.304(4) . ?
N5 C19 1.334(4) . ?
N5 C20 1.351(4) . ?
N5 C12 1.452(3) . ?
N6 C28 1.315(6) . ?
N6 C27 1.341(6) . ?
N7 C30 1.316(5) . ?
N7 C29 1.338(5) . ?
N8 C38 1.337(5) . ?
N8 C37 1.353(4) . ?
N8 C39 1.458(4) . ?
N9 C39 1.303(4) . ?
N9 N10 1.366(3) . ?
N10 C40 1.299(4) . ?
N11 C48 1.343(4) . ?
N11 C47 1.365(4) . ?
N11 C40 1.454(3) . ?
N12 C55 1.333(4) . ?
N12 C56 1.341(4) . ?
C1 C3 1.378(4) . ?
C1 H27A 0.9300 . ?
C2 C4 1.391(4) . ?
C2 H28A 0.9300 . ?
C3 C5 1.393(4) . ?
C3 H25A 0.9300 . ?
C4 C5 1.388(4) . ?
C4 H26A 0.9300 . ?
C5 C6 1.483(3) . ?
C6 C7 1.399(4) . ?
C6 C8 1.404(4) . ?
C7 C9 1.373(4) . ?
C7 H21A 0.9300 . ?
C8 C10 1.379(4) . ?
C8 H22A 0.9300 . ?
C9 H19A 0.9300 . ?
C10 H20A 0.9300 . ?
C11 C13 1.421(4) . ?
C12 C14 1.416(4) . ?
C13 C15 1.404(4) . ?
C13 C14 1.423(4) . ?
C14 C16 1.407(4) . ?
C15 C17 1.372(4) . ?
C15 H16A 0.9300 . ?
C16 C18 1.377(4) . ?
C16 H15A 0.9300 . ?
C17 C18 1.402(4) . ?
C17 H18A 0.9300 . ?
C18 H17A 0.9300 . ?
C19 C21 1.380(4) . ?
C19 H9A 0.9300 . ?
C20 C22 1.376(4) . ?
C20 H10A 0.9300 . ?
C21 C23 1.400(5) . ?
C21 H7A 0.9300 . ?
C22 C23 1.384(5) . ?
C22 H8A 0.9300 . ?
C23 C24 1.492(4) . ?
C24 C26 1.388(5) . ?
C24 C25 1.390(6) . ?
C25 C27 1.391(5) . ?
C25 H3A 0.9300 . ?
C26 C28 1.399(4) . ?
C26 H4A 0.9300 . ?
C27 H1A 0.9300 . ?
C28 H2A 0.9300 . ?
C29 C31 1.388(4) . ?
C29 H29A 0.9300 . ?
C30 C32 1.410(4) . ?
C30 H30A 0.9300 . ?
C31 C33 1.394(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.369(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.492(4) . ?
C34 C35 1.377(5) . ?
C34 C36 1.397(5) . ?
C35 C37 1.387(4) . ?
C35 H35A 0.9300 . ?
C36 C38 1.376(4) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C41 1.404(5) . ?
C40 C42 1.410(4) . ?
C41 C43 1.404(4) . ?
C41 C42 1.424(4) . ?
C42 C44 1.406(4) . ?
C43 C45 1.369(5) . ?
C43 H44A 0.9300 . ?
C44 C46 1.363(4) . ?
C44 H43A 0.9300 . ?
C45 C46 1.410(4) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C49 1.378(4) . ?
C47 H47A 0.9300 . ?
C48 C50 1.387(4) . ?
C48 H48A 0.9300 . ?
C49 C51 1.394(4) . ?
C49 H49A 0.9300 . ?
C50 C51 1.393(4) . ?
C50 H50A 0.9300 . ?
C51 C52 1.483(3) . ?
C52 C54 1.389(4) . ?
C52 C53 1.397(4) . ?
C53 C55 1.386(4) . ?
C53 H53A 0.9300 . ?
C54 C56 1.382(4) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C58 1.554(4) . ?
C59 C60 1.549(5) . ?
C61 C62 1.550(5) . ?
C63 C64 1.563(4) . ?
C65 C66 1.558(5) . ?
C67 C68 1.543(5) . ?
O1W H2 0.9648 . ?
O1W H1 0.7140 . ?
O2W H4 0.9178 . ?
O2W H3 0.8792 . ?
O4W H8 0.9301 . ?
O4W H7 0.8866 . ?
O6W H12 0.8513 . ?
O6W H11 0.8846 . ?
O7W O72W 1.681(14) . ?
O71W O72W 1.234(16) . ?
O81W O82W 1.699(12) . ?
O12W H23 0.7388 . ?
O12W H24 0.8713 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H2 N12 0.96 1.83 2.780(3) 169.6 2_856
O1W H1 O12W 0.71 2.04 2.748(4) 169.2 .
O2W H4 N1 0.92 1.89 2.806(3) 175.2 2_557
O2W H3 O5W 0.88 1.89 2.754(4) 167.6 .
O4W H8 O18 0.93 2.05 2.971(4) 170.8 .
O4W H7 O7 0.89 2.10 2.910(4) 152.3 2_757
O6W H12 O9 0.85 2.05 2.884(3) 168.3 2_656
O6W H11 O23 0.88 1.92 2.789(4) 167.6 .
O12W H23 O13W 0.74 2.27 2.812(5) 131.1 1_655
O12W H24 O5 0.87 2.01 2.846(3) 159.5 .
