#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006664.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_7006664
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 Cr2 Mn N12 O38.5'
_chemical_formula_weight         1829.29
_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                 98.544(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.059(3)
_cell_length_b                   20.686(5)
_cell_length_c                   16.154(4)
_cell_measurement_reflns_used    8254
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     3984.9(17)
_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 0.901
_diffrn_measured_fraction_theta_max 0.901
_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  0.1200
_diffrn_reflns_av_sigmaI/netI    0.2270
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26486
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Indigo
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.3400
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.1600
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.33(4)
_refine_ls_extinction_coef       0.0067(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1043
_refine_ls_number_reflns         12815
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.1058
_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)+(0.0658P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2377
_reflns_number_gt                5483
_reflns_number_total             12815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512695a.txt
_cod_data_source_block           s_3
_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        3985.2(17)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C68 H69 Cr2 Mn N12 O38.50'
_cod_database_code               7006664
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
Cr1 Cr 0.50995(15) 0.27970(8) 0.03721(10) 0.0347(4) Uani 1 1 d . . .
Cr2 Cr 0.08087(17) -0.03480(9) 0.42699(12) 0.0441(5) Uani 1 1 d . . .
Mn1 Mn 0.29559(15) 0.12010(10) 0.22898(12) 0.0397(4) Uani 1 1 d . . .
O1 O 0.4235(6) 0.1972(5) 0.2378(4) 0.045(2) Uani 1 1 d . . .
O2 O 0.3239(6) 0.1349(4) 0.0997(5) 0.0421(19) Uani 1 1 d . . .
O3 O 0.5143(7) 0.2581(4) 0.1577(5) 0.050(2) Uani 1 1 d . . .
O4 O 0.4162(7) 0.1985(4) 0.0202(5) 0.050(2) Uani 1 1 d . . .
O5 O 0.3683(8) 0.3286(4) 0.0354(6) 0.052(2) Uani 1 1 d . . .
O6 O 0.4753(7) 0.2968(4) -0.0860(5) 0.048(2) Uani 1 1 d . . .
O7 O 0.2110(11) 0.3528(6) -0.0538(9) 0.100(5) Uani 1 1 d . . .
O8 O 0.3447(16) 0.3348(12) -0.1795(11) 0.175(9) Uani 1 1 d . . .
O9 O 0.6106(8) 0.3539(4) 0.0656(7) 0.057(2) Uani 1 1 d . . .
O10 O 0.6521(8) 0.2351(5) 0.0303(6) 0.060(3) Uani 1 1 d . . .
O11 O 0.7932(8) 0.3786(4) 0.0871(6) 0.064(3) Uani 1 1 d . . .
O12 O 0.8429(9) 0.2540(6) 0.0424(9) 0.103(4) Uani 1 1 d . . .
O13 O 0.2654(7) 0.1113(5) 0.3606(5) 0.050(2) Uani 1 1 d . . .
O14 O 0.1701(7) 0.0421(4) 0.2210(5) 0.0421(19) Uani 1 1 d . . .
O15 O 0.1677(9) 0.0481(4) 0.4359(6) 0.061(3) Uani 1 1 d . . .
O16 O 0.0793(8) -0.0199(4) 0.3036(6) 0.060(2) Uani 1 1 d . . .
O17 O -0.0629(7) 0.0082(5) 0.4314(6) 0.057(2) Uani 1 1 d . . .
O18 O -0.0192(8) -0.1114(5) 0.3967(6) 0.063(3) Uani 1 1 d . . .
O19 O -0.2669(18) -0.0169(8) 0.4304(8) 0.165(9) Uani 1 1 d . . .
O20 O -0.2059(12) -0.1352(7) 0.3838(9) 0.117(5) Uani 1 1 d . . .
O21 O 0.1005(8) -0.0497(5) 0.5453(6) 0.072(3) Uani 1 1 d . . .
O22 O 0.2214(8) -0.0833(5) 0.4275(8) 0.075(3) Uani 1 1 d . . .
O23 O 0.2267(13) -0.0985(8) 0.6437(8) 0.132(6) Uani 1 1 d . . .
O24 O 0.3742(13) -0.1117(8) 0.5196(10) 0.138(6) Uani 1 1 d . . .
N1 N 1.3606(8) 0.5425(4) -0.2110(5) 0.037(2) Uani 1 1 d . . .
N2 N 0.8894(7) 0.5451(5) -0.0008(6) 0.040(2) Uani 1 1 d . . .
N3 N 0.8211(8) 0.5920(5) 0.1085(7) 0.054(3) Uani 1 1 d . . .
N4 N 0.7434(8) 0.6054(7) 0.1573(6) 0.064(4) Uani 1 1 d . . .
N5 N 0.5577(8) 0.6008(5) 0.1900(6) 0.044(2) Uani 1 1 d . . .
N6 N 0.1583(11) 0.7037(7) 0.4370(7) 0.068(4) Uani 1 1 d . . .
N7 N 0.2504(10) 0.5744(8) 0.0994(8) 0.063(3) Uani 1 1 d . . .
N8 N -0.1372(8) 0.6654(5) 0.3568(6) 0.045(2) Uani 1 1 d . . .
N9 N -0.3179(9) 0.6448(7) 0.3931(6) 0.068(4) Uani 1 1 d . . .
N10 N -0.3995(8) 0.6530(6) 0.4397(6) 0.058(3) Uani 1 1 d . . .
N11 N -0.4764(8) 0.6990(5) 0.5486(6) 0.040(2) Uani 1 1 d . . .
N12 N -0.9606(10) 0.6937(6) 0.7403(9) 0.074(4) Uani 1 1 d . . .
C1 C 1.3237(9) 0.6008(6) -0.1832(7) 0.161(11) Uiso 1 1 d . . .
H27A H 1.3464 0.6400 -0.2034 0.193 Uiso 1 1 calc R . .
C2 C 1.2855(9) 0.4971(6) -0.2215(7) 0.052(3) Uani 1 1 d R . .
H28A H 1.2940 0.4649 -0.2602 0.062 Uiso 1 1 d R . .
C3 C 1.2443(10) 0.5981(7) -0.1182(8) 0.051(3) Uani 1 1 d . . .
H25A H 1.2431 0.6285 -0.0759 0.061 Uiso 1 1 calc R . .
C4 C 1.1937(10) 0.4939(7) -0.1809(7) 0.044(3) Uani 1 1 d . . .
H26A H 1.1468 0.4579 -0.1881 0.053 Uiso 1 1 calc R . .
C5 C 1.1710(8) 0.5425(6) -0.1306(6) 0.035(2) Uani 1 1 d . . .
C6 C 1.0707(8) 0.5449(7) -0.0869(6) 0.039(3) Uani 1 1 d . . .
C7 C 1.0236(8) 0.6019(5) -0.0686(6) 0.029(2) Uani 1 1 d . . .
H21A H 1.0531 0.6402 -0.0863 0.035 Uiso 1 1 calc R . .
C8 C 1.0229(11) 0.4871(6) -0.0564(9) 0.059(4) Uani 1 1 d . . .
H22A H 1.0548 0.4469 -0.0632 0.071 Uiso 1 1 calc R . .
C9 C 0.9326(11) 0.6052(6) -0.0243(9) 0.058(4) Uani 1 1 d . . .
H19A H 0.9022 0.6445 -0.0109 0.070 Uiso 1 1 calc R . .
C10 C 0.9336(10) 0.4921(6) -0.0189(9) 0.054(3) Uani 1 1 d . . .
H20A H 0.9003 0.4540 -0.0044 0.065 Uiso 1 1 calc R . .
C11 C 0.7974(11) 0.5509(8) 0.0483(8) 0.054(4) Uani 1 1 d . . .
C12 C 0.6443(10) 0.5808(7) 0.1366(9) 0.055(3) Uani 1 1 d . . .
C13 C 0.6895(9) 0.5220(6) 0.0168(7) 0.040(3) Uani 1 1 d . . .
C14 C 0.6042(7) 0.5340(6) 0.0666(6) 0.038(3) Uani 1 1 d . . .
C15 C 0.6640(9) 0.4847(5) -0.0522(7) 0.037(3) Uani 1 1 d . . .
H16A H 0.7207 0.4749 -0.0834 0.045 Uiso 1 1 calc R . .
C16 C 0.4899(9) 0.5154(6) 0.0396(7) 0.041(3) Uani 1 1 d . . .
H15A H 0.4345 0.5295 0.0698 0.050 Uiso 1 1 calc R . .
C17 C 0.5566(9) 0.4601(6) -0.0791(9) 0.055(3) Uani 1 1 d . . .
H18A H 0.5421 0.4337 -0.1260 0.066 Uiso 1 1 calc R . .
C18 C 0.4616(12) 0.4789(6) -0.0269(8) 0.054(3) Uani 1 1 d . . .
H17A H 0.3882 0.4648 -0.0423 0.064 Uiso 1 1 calc R . .
C19 C 0.5310(10) 0.6619(8) 0.1892(9) 0.062(4) Uani 1 1 d . . .
H9A H 0.5613 0.6898 0.1534 0.075 Uiso 1 1 calc R . .
C20 C 0.5147(12) 0.5557(6) 0.2376(9) 0.056(3) Uani 1 1 d . . .
H10A H 0.5326 0.5122 0.2330 0.067 Uiso 1 1 calc R . .
C21 C 0.4573(12) 0.6867(7) 0.2413(9) 0.060(4) Uani 1 1 d . . .
H7A H 0.4418 0.7306 0.2439 0.072 Uiso 1 1 calc R . .
C22 C 0.4444(10) 0.5750(6) 0.2930(8) 0.044(3) Uani 1 1 d . . .
H8A H 0.4221 0.5459 0.3312 0.053 Uiso 1 1 calc R . .
C23 C 0.4070(9) 0.6393(6) 0.2908(7) 0.042(3) Uani 1 1 d . . .
C24 C 0.3209(10) 0.6584(7) 0.3458(8) 0.052(3) Uani 1 1 d . . .
C25 C 0.2907(14) 0.7308(7) 0.3412(11) 0.078(5) Uani 1 1 d . . .
H3A H 0.3193 0.7613 0.3078 0.094 Uiso 1 1 calc R . .
C26 C 0.2763(10) 0.6204(10) 0.3920(8) 0.070(4) Uani 1 1 d . . .
H4A H 0.3005 0.5777 0.3960 0.084 Uiso 1 1 calc R . .
C27 C 0.2090(15) 0.7435(8) 0.3984(12) 0.088(6) Uani 1 1 d . . .
H1A H 0.1931 0.7868 0.4069 0.105 Uiso 1 1 calc R . .
C28 C 0.1883(10) 0.6403(7) 0.4399(7) 0.055(4) Uani 1 1 d . . .
H2A H 0.1541 0.6107 0.4713 0.065 Uiso 1 1 calc R . .
C29 C 0.2273(13) 0.6300(12) 0.1057(11) 0.089(6) Uani 1 1 d . . .
H29A H 0.2586 0.6604 0.0736 0.107 Uiso 1 1 calc R . .
C30 C 0.1937(14) 0.5264(10) 0.1335(7) 0.079(5) Uani 1 1 d . . .
H30A H 0.2112 0.4834 0.1253 0.095 Uiso 1 1 calc R . .
C31 C 0.1560(9) 0.6501(12) 0.1586(7) 0.102(9) Uani 1 1 d . . .
H31A H 0.1527 0.6941 0.1702 0.123 Uiso 1 1 calc R . .
C32 C 0.1077(11) 0.5424(9) 0.1818(9) 0.062(4) Uani 1 1 d . . .
H32A H 0.0661 0.5102 0.2029 0.075 Uiso 1 1 calc R . .
C33 C 0.0873(12) 0.6079(9) 0.1967(9) 0.071(5) Uani 1 1 d . . .
C34 C 0.0057(9) 0.6304(7) 0.2499(7) 0.052(4) Uani 1 1 d . . .
C35 C -0.0454(14) 0.6886(8) 0.2468(11) 0.078(5) Uani 1 1 d . . .
H35A H -0.0381 0.7170 0.2033 0.093 Uiso 1 1 calc R . .
C36 C -0.0316(12) 0.5793(9) 0.3053(8) 0.080(6) Uani 1 1 d . . .
H36A H -0.0103 0.5362 0.3021 0.096 Uiso 1 1 calc R . .
C37 C -0.1082(12) 0.7062(7) 0.3073(9) 0.062(4) Uani 1 1 d . . .
H37A H -0.1294 0.7491 0.3115 0.074 Uiso 1 1 calc R . .
C38 C -0.1006(12) 0.6004(7) 0.3623(8) 0.059(4) Uani 1 1 d . . .
H38A H -0.1217 0.5727 0.4025 0.071 Uiso 1 1 calc R . .
C39 C -0.2210(15) 0.6773(8) 0.4131(10) 0.068(5) Uani 1 1 d . . .
C40 C -0.3797(11) 0.6952(7) 0.5040(8) 0.054(3) Uani 1 1 d . . .
C41 C -0.1933(15) 0.7132(8) 0.4775(13) 0.086(6) Uani 1 1 d . . .
C42 C -0.2775(10) 0.7308(6) 0.5327(8) 0.045(3) Uani 1 1 d . . .
C43 C -0.0826(10) 0.7504(7) 0.5085(9) 0.056(4) Uani 1 1 d . . .
H44A H -0.0220 0.7443 0.4799 0.067 Uiso 1 1 calc R . .
C44 C -0.2491(12) 0.7675(7) 0.6087(7) 0.057(4) Uani 1 1 d . . .
H43A H -0.2975 0.7677 0.6485 0.068 Uiso 1 1 calc R . .
C45 C -0.0711(10) 0.7877(8) 0.5693(8) 0.062(4) Uani 1 1 d . . .
H45A H -0.0025 0.8088 0.5817 0.075 Uiso 1 1 calc R . .
C46 C -0.1535(14) 0.8014(8) 0.6223(10) 0.089(6) Uani 1 1 d . . .
H46A H -0.1412 0.8324 0.6643 0.106 Uiso 1 1 calc R . .
C47 C -0.5151(10) 0.7574(5) 0.5712(7) 0.039(3) Uani 1 1 d . . .
H47A H -0.4760 0.7951 0.5632 0.046 Uiso 1 1 calc R . .
C48 C -0.5173(9) 0.6408(6) 0.5737(7) 0.044(3) Uani 1 1 d . . .
H48A H -0.4802 0.6026 0.5644 0.053 Uiso 1 1 calc R . .
C49 C -0.6132(11) 0.7599(5) 0.6061(7) 0.044(3) Uani 1 1 d . . .
H49A H -0.6474 0.7993 0.6139 0.053 Uiso 1 1 calc R . .
C50 C -0.6107(11) 0.6382(7) 0.6120(7) 0.052(3) Uani 1 1 d . . .
H50A H -0.6400 0.5987 0.6255 0.062 Uiso 1 1 calc R . .
C51 C -0.6634(11) 0.6979(6) 0.6311(7) 0.046(3) Uani 1 1 d . . .
C52 C -0.7628(9) 0.6959(6) 0.6687(7) 0.039(3) Uani 1 1 d . . .
C53 C -0.7923(10) 0.7480(6) 0.7222(8) 0.046(3) Uani 1 1 d . . .
H53A H -0.7466 0.7843 0.7312 0.056 Uiso 1 1 calc R . .
C54 C -0.8386(8) 0.6453(5) 0.6615(7) 0.037(2) Uani 1 1 d . . .
H54A H -0.8210 0.6079 0.6342 0.045 Uiso 1 1 calc R . .
C55 C -0.8866(11) 0.7437(7) 0.7588(9) 0.058(4) Uani 1 1 d . . .
H55A H -0.9010 0.7751 0.7970 0.070 Uiso 1 1 calc R . .
C56 C -0.9389(9) 0.6476(5) 0.6926(6) 0.034(2) Uani 1 1 d . . .
H56A H -0.9917 0.6151 0.6787 0.041 Uiso 1 1 calc R . .
C57 C 0.4517(10) 0.2169(5) 0.1704(6) 0.038(3) Uani 1 1 d . . .
C58 C 0.3855(8) 0.1797(5) 0.0902(6) 0.028(2) Uani 1 1 d . . .
C59 C 0.3207(14) 0.3378(7) -0.0320(11) 0.064(4) Uani 1 1 d . . .
C60 C 0.3778(16) 0.3213(10) -0.1069(9) 0.093(6) Uani 1 1 d . . .
C61 C 0.7161(14) 0.3436(7) 0.0682(9) 0.061(4) Uani 1 1 d . . .
C62 C 0.7324(10) 0.2711(5) 0.0412(7) 0.035(2) Uani 1 1 d . . .
C63 C 0.1999(10) 0.0643(5) 0.3670(7) 0.040(3) Uani 1 1 d . . .
C64 C 0.1475(8) 0.0287(5) 0.2884(6) 0.029(2) Uani 1 1 d . . .
C65 C -0.1519(14) -0.0268(9) 0.4245(8) 0.070(4) Uani 1 1 d . . .
C66 C -0.1220(13) -0.0967(8) 0.4043(9) 0.066(4) Uani 1 1 d . . .
C67 C 0.2012(12) -0.0839(8) 0.5717(10) 0.070(5) Uani 1 1 d . . .
C68 C 0.2739(12) -0.0938(8) 0.5072(9) 0.068(4) Uani 1 1 d . . .
O1W O 0.1655(8) 0.1948(5) 0.2047(7) 0.066(3) Uani 1 1 d . . .
O2W O 0.4277(7) 0.0476(5) 0.2638(6) 0.056(2) Uani 1 1 d . . .
O3W O 0.1101(8) 0.2758(5) 0.0361(5) 0.058(2) Uani 1 1 d D . .
O4W O 0.2256(12) 0.3188(6) 0.1663(9) 0.106(4) Uani 1 1 d D . .
O5W O 0.5755(10) 0.4094(6) 0.2269(7) 0.090(4) Uani 1 1 d . . .
O6W O -0.766(3) 0.9147(18) 0.730(3) 0.321(17) Uiso 1 1 d . . .
O7W O 0.143(4) 0.847(3) 0.124(4) 0.27(3) Uiso 0.50 1 d PD . .
O8W O -0.9792(16) 0.9070(10) 0.7560(13) 0.159(7) Uiso 1 1 d . . .
O9W O 0.3774(15) 0.3942(9) 0.2634(12) 0.148(6) Uiso 1 1 d . . .
O10W O -0.448(4) 0.843(2) 0.336(3) 0.41(2) Uiso 1 1 d . . .
O11W O 1.039(3) 0.261(2) -0.053(3) 0.35(2) Uiso 1 1 d . . .
O12W O 0.3750(15) -0.0741(9) 0.3132(11) 0.140(6) Uiso 1 1 d . . .
O13W O 0.546(3) -0.014(2) 0.489(3) 0.36(2) Uiso 1 1 d . . .
O14W O -0.0597(16) 0.8503(9) 0.2161(13) 0.161(7) Uiso 1 1 d D . .
O15W O 0.3535(16) 0.8228(10) 0.1919(12) 0.154(6) Uiso 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'
Cr Cr 0.3209 0.6236 '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
O10 Cr1 O9 82.3(4) . . ?
O10 Cr1 O5 175.1(4) . . ?
O9 Cr1 O5 96.0(4) . . ?
O10 Cr1 O3 93.1(4) . . ?
O9 Cr1 O3 91.2(4) . . ?
O5 Cr1 O3 91.5(4) . . ?
O10 Cr1 O6 94.7(4) . . ?
O9 Cr1 O6 97.1(4) . . ?
O5 Cr1 O6 81.0(4) . . ?
O3 Cr1 O6 169.3(4) . . ?
O10 Cr1 O4 94.4(4) . . ?
O9 Cr1 O4 173.3(4) . . ?
O5 Cr1 O4 87.6(4) . . ?
O3 Cr1 O4 83.1(3) . . ?
O6 Cr1 O4 89.0(3) . . ?
O21 Cr2 O17 90.9(4) . . ?
O21 Cr2 O22 86.3(5) . . ?
O17 Cr2 O22 175.7(4) . . ?
O21 Cr2 O15 94.6(4) . . ?
O17 Cr2 O15 93.7(4) . . ?
O22 Cr2 O15 89.7(4) . . ?
O21 Cr2 O18 95.5(5) . . ?
O17 Cr2 O18 82.2(4) . . ?
O22 Cr2 O18 94.9(4) . . ?
O15 Cr2 O18 169.1(4) . . ?
O21 Cr2 O16 173.5(4) . . ?
O17 Cr2 O16 95.1(4) . . ?
O22 Cr2 O16 87.9(5) . . ?
O15 Cr2 O16 82.4(4) . . ?
O18 Cr2 O16 87.9(4) . . ?
O2 Mn1 O1W 86.5(4) . . ?
O2 Mn1 O2W 97.5(3) . . ?
O1W Mn1 O2W 175.4(4) . . ?
O2 Mn1 O14 104.5(3) . . ?
O1W Mn1 O14 92.2(3) . . ?
O2W Mn1 O14 88.9(3) . . ?
O2 Mn1 O1 75.7(3) . . ?
O1W Mn1 O1 88.7(4) . . ?
O2W Mn1 O1 90.2(3) . . ?
O14 Mn1 O1 179.1(4) . . ?
O2 Mn1 O13 176.6(4) . . ?
O1W Mn1 O13 90.8(4) . . ?
O2W Mn1 O13 85.1(4) . . ?
O14 Mn1 O13 77.7(3) . . ?
O1 Mn1 O13 102.1(3) . . ?
C57 O1 Mn1 117.1(7) . . ?
C58 O2 Mn1 114.5(6) . . ?
C57 O3 Cr1 114.2(7) . . ?
C58 O4 Cr1 110.9(7) . . ?
C59 O5 Cr1 113.5(10) . . ?
C60 O6 Cr1 112.3(9) . . ?
C61 O9 Cr1 116.9(9) . . ?
C62 O10 Cr1 112.8(8) . . ?
C63 O13 Mn1 109.5(7) . . ?
C64 O14 Mn1 111.4(7) . . ?
C63 O15 Cr2 112.7(8) . . ?
C64 O16 Cr2 112.2(7) . . ?
C65 O17 Cr2 118.2(11) . . ?
C66 O18 Cr2 109.9(11) . . ?
C67 O21 Cr2 110.8(8) . . ?
C68 O22 Cr2 111.4(10) . . ?
C67 O23 O6W 152(2) . 1_645 ?
C2 N1 C1 114.9(10) . . ?
C10 N2 C9 120.7(10) . . ?
C10 N2 C11 124.9(11) . . ?
C9 N2 C11 114.3(11) . . ?
C11 N3 N4 119.0(11) . . ?
C12 N4 N3 117.6(11) . . ?
C19 N5 C20 123.8(12) . . ?
C19 N5 C12 116.9(11) . . ?
C20 N5 C12 119.4(11) . . ?
C27 N6 C28 120.5(14) . . ?
C29 N7 C30 122.0(15) . . ?
C37 N8 C38 124.7(12) . . ?
C37 N8 C39 124.4(12) . . ?
C38 N8 C39 110.8(11) . . ?
N10 N9 C39 119.1(11) . . ?
N9 N10 C40 117.1(10) . . ?
C47 N11 C48 122.8(9) . . ?
C47 N11 C40 120.5(10) . . ?
C48 N11 C40 116.3(10) . . ?
C56 N12 C55 120.7(11) . . ?
N1 C1 C3 117.3(10) . . ?
N1 C1 H27A 121.4 . . ?
C3 C1 H27A 121.4 . . ?
N1 C2 C4 124.8(12) . . ?
N1 C2 H28A 117.4 . . ?
C4 C2 H28A 117.8 . . ?
C5 C3 C1 111.5(11) . . ?
C5 C3 H25A 124.2 . . ?
C1 C3 H25A 124.2 . . ?
C5 C4 C2 120.2(12) . . ?
C5 C4 H26A 119.9 . . ?
C2 C4 H26A 119.9 . . ?
C4 C5 C3 120.2(11) . . ?
C4 C5 C6 124.3(10) . . ?
C3 C5 C6 115.5(11) . . ?
C7 C6 C8 116.2(9) . . ?
C7 C6 C5 121.8(11) . . ?
C8 C6 C5 121.8(11) . . ?
C6 C7 C9 122.6(10) . . ?
C6 C7 H21A 118.7 . . ?
C9 C7 H21A 118.7 . . ?
C10 C8 C6 119.1(11) . . ?
C10 C8 H22A 120.5 . . ?
C6 C8 H22A 120.5 . . ?
C7 C9 N2 116.1(11) . . ?
C7 C9 H19A 121.9 . . ?
N2 C9 H19A 121.9 . . ?
N2 C10 C8 125.0(13) . . ?
N2 C10 H20A 117.5 . . ?
C8 C10 H20A 117.5 . . ?
N3 C11 C13 128.4(12) . . ?
N3 C11 N2 111.2(12) . . ?
C13 C11 N2 119.3(11) . . ?
N4 C12 N5 115.8(11) . . ?
N4 C12 C14 128.7(11) . . ?
N5 C12 C14 115.6(10) . . ?
C15 C13 C14 118.1(10) . . ?
C15 C13 C11 127.3(11) . . ?
C14 C13 C11 114.6(10) . . ?
C13 C14 C16 121.7(10) . . ?
C13 C14 C12 111.0(9) . . ?
C16 C14 C12 125.8(10) . . ?
C13 C15 C17 123.4(12) . . ?
C13 C15 H16A 118.3 . . ?
C17 C15 H16A 118.3 . . ?
C18 C16 C14 121.5(11) . . ?
C18 C16 H15A 119.2 . . ?
C14 C16 H15A 119.2 . . ?
C15 C17 C18 117.3(13) . . ?
C15 C17 H18A 121.3 . . ?
C18 C17 H18A 121.3 . . ?
C16 C18 C17 117.4(13) . . ?
C16 C18 H17A 121.3 . . ?
C17 C18 H17A 121.3 . . ?
N5 C19 C21 121.6(14) . . ?
N5 C19 H9A 119.2 . . ?
C21 C19 H9A 119.2 . . ?
N5 C20 C22 119.4(11) . . ?
N5 C20 H10A 120.3 . . ?
C22 C20 H10A 120.3 . . ?
C19 C21 C23 115.8(13) . . ?
C19 C21 H7A 122.1 . . ?
C23 C21 H7A 122.1 . . ?
C20 C22 C23 119.0(12) . . ?
C20 C22 H8A 120.5 . . ?
C23 C22 H8A 120.5 . . ?
C22 C23 C21 119.7(12) . . ?
C22 C23 C24 118.6(12) . . ?
C21 C23 C24 121.6(11) . . ?
C26 C24 C23 125.2(15) . . ?
C26 C24 C25 121.1(14) . . ?
C23 C24 C25 113.8(12) . . ?
C27 C25 C24 108.6(14) . . ?
C27 C25 H3A 125.7 . . ?
C24 C25 H3A 125.7 . . ?
C24 C26 C28 123.1(18) . . ?
C24 C26 H4A 118.4 . . ?
C28 C26 H4A 118.4 . . ?
N6 C27 C25 128.3(15) . . ?
N6 C27 H1A 115.9 . . ?
C25 C27 H1A 115.9 . . ?
N6 C28 C26 117.6(14) . . ?
N6 C28 H2A 121.2 . . ?
C26 C28 H2A 121.2 . . ?
N7 C29 C31 121.7(19) . . ?
N7 C29 H29A 119.2 . . ?
C31 C29 H29A 119.2 . . ?
N7 C30 C32 120.0(16) . . ?
N7 C30 H30A 120.0 . . ?
C32 C30 H30A 120.0 . . ?
C29 C31 C33 123(2) . . ?
C29 C31 H31A 118.3 . . ?
C33 C31 H31A 118.3 . . ?
C33 C32 C30 118.6(16) . . ?
C33 C32 H32A 120.7 . . ?
C30 C32 H32A 120.7 . . ?
C32 C33 C31 113.2(16) . . ?
C32 C33 C34 123.6(14) . . ?
C31 C33 C34 123.1(17) . . ?
C35 C34 C33 126.9(12) . . ?
C35 C34 C36 118.4(12) . . ?
C33 C34 C36 114.3(12) . . ?
C34 C35 C37 120.5(14) . . ?
C34 C35 H35A 119.8 . . ?
C37 C35 H35A 119.8 . . ?
C38 C36 C34 115.7(15) . . ?
C38 C36 H36A 122.2 . . ?
C34 C36 H36A 122.2 . . ?
N8 C37 C35 121.0(15) . . ?
N8 C37 H37A 119.5 . . ?
C35 C37 H37A 119.5 . . ?
C36 C38 N8 117.8(13) . . ?
C36 C38 H38A 121.1 . . ?
N8 C38 H38A 121.1 . . ?
C41 C39 N9 126.7(13) . . ?
C41 C39 N8 118.5(17) . . ?
N9 C39 N8 114.7(14) . . ?
N10 C40 C42 128.1(11) . . ?
N10 C40 N11 110.5(9) . . ?
C42 C40 N11 121.3(10) . . ?
C39 C41 C42 120.5(16) . . ?
C39 C41 C43 130.9(15) . . ?
C42 C41 C43 108.3(14) . . ?
C44 C42 C40 128.5(11) . . ?
C44 C42 C41 122.7(13) . . ?
C40 C42 C41 107.9(12) . . ?
C45 C43 C41 123.5(13) . . ?
C45 C43 H44A 118.3 . . ?
C41 C43 H44A 118.3 . . ?
C46 C44 C42 120.4(14) . . ?
C46 C44 H43A 119.8 . . ?
C42 C44 H43A 119.8 . . ?
C43 C45 C46 126.1(13) . . ?
C43 C45 H45A 116.9 . . ?
C46 C45 H45A 116.9 . . ?
C44 C46 C45 117.1(14) . . ?
C44 C46 H46A 121.5 . . ?
C45 C46 H46A 121.5 . . ?
N11 C47 C49 119.2(10) . . ?
N11 C47 H47A 120.4 . . ?
C49 C47 H47A 120.4 . . ?
C50 C48 N11 121.4(11) . . ?
C50 C48 H48A 119.3 . . ?
N11 C48 H48A 119.3 . . ?
C47 C49 C51 118.8(10) . . ?
C47 C49 H49A 120.6 . . ?
C51 C49 H49A 120.6 . . ?
C48 C50 C51 118.9(12) . . ?
C48 C50 H50A 120.5 . . ?
C51 C50 H50A 120.5 . . ?
C52 C51 C50 119.5(11) . . ?
C52 C51 C49 122.6(10) . . ?
C50 C51 C49 117.8(11) . . ?
C54 C52 C51 125.0(11) . . ?
C54 C52 C53 113.2(10) . . ?
C51 C52 C53 121.8(11) . . ?
C55 C53 C52 120.1(12) . . ?
C55 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C56 C54 C52 123.2(10) . . ?
C56 C54 H54A 118.4 . . ?
C52 C54 H54A 118.4 . . ?
C53 C55 N12 121.0(12) . . ?
C53 C55 H55A 119.5 . . ?
N12 C55 H55A 119.5 . . ?
N12 C56 C54 121.1(11) . . ?
N12 C56 H56A 119.5 . . ?
C54 C56 H56A 119.5 . . ?
O3 C57 O1 130.6(10) . . ?
O3 C57 C58 117.3(9) . . ?
O1 C57 C58 112.0(9) . . ?
O2 C58 O4 126.8(10) . . ?
O2 C58 C57 120.1(8) . . ?
O4 C58 C57 112.6(9) . . ?
O5 C59 O7 127.2(15) . . ?
O5 C59 C60 119.3(14) . . ?
O7 C59 C60 112.7(15) . . ?
O8 C60 O6 120(2) . . ?
O8 C60 C59 126.5(19) . . ?
O6 C60 C59 112.8(12) . . ?
O11 C61 O9 130.2(14) . . ?
O11 C61 C62 121.7(14) . . ?
O9 C61 C62 108.1(12) . . ?
O10 C62 O12 126.5(10) . . ?
O10 C62 C61 119.5(11) . . ?
O12 C62 C61 113.5(11) . . ?
O13 C63 O15 123.1(11) . . ?
O13 C63 C64 119.4(10) . . ?
O15 C63 C64 117.3(11) . . ?
O14 C64 O16 124.6(9) . . ?
O14 C64 C63 121.8(10) . . ?
O16 C64 C63 113.5(9) . . ?
O17 C65 O19 136.4(19) . . ?
O17 C65 C66 109.3(14) . . ?
O19 C65 C66 114.3(15) . . ?
O20 C66 O18 123.7(17) . . ?
O20 C66 C65 115.8(15) . . ?
O18 C66 C65 119.8(15) . . ?
O23 C67 O21 120.3(16) . . ?
O23 C67 C68 124.0(14) . . ?
O21 C67 C68 115.5(11) . . ?
O24 C68 O22 120.0(14) . . ?
O24 C68 C67 126.2(13) . . ?
O22 C68 C67 113.8(11) . . ?
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
Cr1 O10 1.964(9) . ?
Cr1 O9 1.968(8) . ?
Cr1 O5 1.982(9) . ?
Cr1 O3 1.990(8) . ?
Cr1 O6 2.004(8) . ?
Cr1 O4 2.020(8) . ?
Cr2 O21 1.915(9) . ?
Cr2 O17 1.960(9) . ?
Cr2 O22 1.968(10) . ?
Cr2 O15 2.004(9) . ?
Cr2 O18 2.008(9) . ?
Cr2 O16 2.015(9) . ?
Mn1 O2 2.187(8) . ?
Mn1 O1W 2.196(10) . ?
Mn1 O2W 2.199(10) . ?
Mn1 O14 2.203(7) . ?
Mn1 O1 2.208(9) . ?
Mn1 O13 2.218(8) . ?
O1 C57 1.255(13) . ?
O2 C58 1.211(12) . ?
O3 C57 1.176(12) . ?
O4 C58 1.300(12) . ?
O5 C59 1.168(18) . ?
O6 C60 1.278(19) . ?
O7 C59 1.355(19) . ?
O8 C60 1.21(2) . ?
O9 C61 1.285(17) . ?
O10 C62 1.213(14) . ?
O11 C61 1.181(16) . ?
O12 C62 1.376(15) . ?
O13 C63 1.266(14) . ?
O14 C64 1.193(12) . ?
O15 C63 1.277(15) . ?
O16 C64 1.345(13) . ?
O17 C65 1.285(18) . ?
O18 C66 1.299(17) . ?
O19 C65 1.42(2) . ?
O20 C66 1.291(19) . ?
O21 C67 1.416(15) . ?
O22 C68 1.366(16) . ?
O23 C67 1.196(16) . ?
O23 O6W 1.40(4) 1_645 ?
O24 C68 1.252(18) . ?
N1 C2 1.299(14) . ?
N1 C1 1.382(15) . ?
N2 C10 1.271(16) . ?
N2 C9 1.420(16) . ?
N2 C11 1.462(15) . ?
N3 C11 1.291(17) . ?
N3 N4 1.342(13) . ?
N4 C12 1.296(16) . ?
N5 C19 1.305(17) . ?
N5 C20 1.360(15) . ?
N5 C12 1.508(16) . ?
N6 C27 1.25(2) . ?
N6 C28 1.360(18) . ?
N7 C29 1.19(2) . ?
N7 C30 1.37(2) . ?
N8 C37 1.247(16) . ?
N8 C38 1.413(17) . ?
N8 C39 1.478(15) . ?
N9 N10 1.337(14) . ?
N9 C39 1.35(2) . ?
N10 C40 1.351(15) . ?
N11 C47 1.365(14) . ?
N11 C48 1.384(15) . ?
N11 C40 1.461(15) . ?
N12 C56 1.276(15) . ?
N12 C55 1.370(18) . ?
C1 C3 1.524(16) . ?
C1 H27A 0.9300 . ?
C2 C4 1.370(16) . ?
C2 H28A 0.9299 . ?
C3 C5 1.447(16) . ?
C3 H25A 0.9300 . ?
C4 C5 1.347(17) . ?
C4 H26A 0.9300 . ?
C5 C6 1.488(14) . ?
C6 C7 1.360(16) . ?
C6 C8 1.446(19) . ?
C7 C9 1.398(17) . ?
C7 H21A 0.9300 . ?
C8 C10 1.317(18) . ?
C8 H22A 0.9300 . ?
C9 H19A 0.9300 . ?
C10 H20A 0.9300 . ?
C11 C13 1.453(18) . ?
C12 C14 1.513(18) . ?
C13 C15 1.353(15) . ?
C13 C14 1.419(15) . ?
C14 C16 1.436(14) . ?
C15 C17 1.399(16) . ?
C15 H16A 0.9300 . ?
C16 C18 1.315(16) . ?
C16 H15A 0.9300 . ?
C17 C18 1.569(17) . ?
C17 H18A 0.9300 . ?
C18 H17A 0.9300 . ?
C19 C21 1.408(19) . ?
C19 H9A 0.9300 . ?
C20 C22 1.380(17) . ?
C20 H10A 0.9300 . ?
C21 C23 1.454(19) . ?
C21 H7A 0.9300 . ?
C22 C23 1.402(16) . ?
C22 H8A 0.9300 . ?
C23 C24 1.516(18) . ?
C24 C26 1.26(2) . ?
C24 C25 1.54(2) . ?
C25 C27 1.47(2) . ?
C25 H3A 0.9300 . ?
C26 C28 1.462(19) . ?
C26 H4A 0.9300 . ?
C27 H1A 0.9300 . ?
C28 H2A 0.9300 . ?
C29 C31 1.37(2) . ?
C29 H29A 0.9300 . ?
C30 C32 1.425(19) . ?
C30 H30A 0.9300 . ?
C31 C33 1.41(2) . ?
C31 H31A 0.9300 . ?
C32 C33 1.40(2) . ?
C32 H32A 0.9300 . ?
C33 C34 1.474(18) . ?
C34 C35 1.35(2) . ?
C34 C36 1.497(18) . ?
C35 C37 1.37(2) . ?
C35 H35A 0.9300 . ?
C36 C38 1.401(17) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C41 1.28(2) . ?
C40 C42 1.450(17) . ?
C41 C42 1.49(2) . ?
C41 C43 1.56(2) . ?
C42 C44 1.441(17) . ?
C43 C45 1.242(18) . ?
C43 H44A 0.9300 . ?
C44 C46 1.339(19) . ?
C44 H43A 0.9300 . ?
C45 C46 1.43(2) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C49 1.386(17) . ?
C47 H47A 0.9300 . ?
C48 C50 1.365(17) . ?
C48 H48A 0.9300 . ?
C49 C51 1.499(17) . ?
C49 H49A 0.9300 . ?
C50 C51 1.441(17) . ?
C50 H50A 0.9300 . ?
C51 C52 1.423(16) . ?
C52 C54 1.383(15) . ?
C52 C53 1.459(16) . ?
C53 C55 1.361(17) . ?
C53 H53A 0.9300 . ?
C54 C56 1.379(14) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C58 1.614(13) . ?
C59 C60 1.52(2) . ?
C61 C62 1.582(17) . ?
C63 C64 1.522(14) . ?
C65 C66 1.54(2) . ?
C67 C68 1.47(2) . ?
