#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006663.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_7006663
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 Co Fe2 N12 O38.5'
_chemical_formula_weight         1840.98
_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                 99.328(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9844(5)
_cell_length_b                   20.3785(7)
_cell_length_c                   15.8706(6)
_cell_measurement_reflns_used    8260
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.05
_cell_volume                     3824.7(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29872
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3500
_exptl_crystal_size_min          0.3000
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1122
_refine_ls_number_reflns         17275
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0695P)²+1.4361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                15213
_reflns_number_total             17275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512695a.txt
_cod_data_source_block           s_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_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C68 H69 Co Fe2 N12 O38.50'
_cod_database_code               7006663
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 0.49123(4) 0.71976(2) 0.96447(3) 0.01941(11) Uani 1 1 d . . .
Fe2 Fe 0.92553(4) 1.03603(2) 0.57923(3) 0.02128(11) Uani 1 1 d . . .
Co1 Co 0.70537(4) 0.87960(3) 0.77187(3) 0.01780(9) Uani 1 1 d . . .
O1 O 0.5852(2) 0.80387(12) 0.75794(15) 0.0192(5) Uani 1 1 d . . .
O2 O 0.67857(19) 0.86983(12) 0.89973(14) 0.0200(5) Uani 1 1 d . . .
O3 O 0.4917(2) 0.74090(12) 0.83878(15) 0.0221(5) Uani 1 1 d . . .
O4 O 0.5812(2) 0.80598(12) 0.97702(15) 0.0222(5) Uani 1 1 d . . .
O5 O 0.6362(2) 0.66944(14) 0.96453(18) 0.0290(6) Uani 1 1 d . . .
O6 O 0.5335(2) 0.70342(13) 1.09051(17) 0.0287(6) Uani 1 1 d . . .
O7 O 0.7961(3) 0.64380(19) 1.0525(3) 0.0534(9) Uani 1 1 d . . .
O8 O 0.6816(4) 0.6751(2) 1.1871(2) 0.0679(12) Uani 1 1 d . . .
O9 O 0.3843(2) 0.64656(12) 0.92808(16) 0.0226(5) Uani 1 1 d . . .
O10 O 0.3478(2) 0.76420(13) 0.97863(18) 0.0274(6) Uani 1 1 d . . .
O11 O 0.2002(2) 0.62040(15) 0.9109(2) 0.0365(7) Uani 1 1 d . . .
O12 O 0.1613(3) 0.74860(16) 0.9632(2) 0.0403(7) Uani 1 1 d . . .
O13 O 0.7356(2) 0.88738(12) 0.64491(15) 0.0218(5) Uani 1 1 d . . .
O14 O 0.8236(2) 0.95661(12) 0.78575(15) 0.0202(5) Uani 1 1 d . . .
O15 O 0.8391(2) 0.94805(12) 0.56824(16) 0.0231(5) Uani 1 1 d . . .
O16 O 0.9182(2) 1.01824(13) 0.70462(16) 0.0240(5) Uani 1 1 d . . .
O17 O 1.0689(2) 0.99139(14) 0.56553(18) 0.0301(6) Uani 1 1 d . . .
O18 O 1.0283(2) 1.11090(14) 0.61277(18) 0.0320(6) Uani 1 1 d . . .
O19 O 1.2516(3) 1.01097(19) 0.5625(2) 0.0503(9) Uani 1 1 d . . .
O20 O 1.2111(3) 1.13877(18) 0.6248(2) 0.0457(8) Uani 1 1 d . . .
O21 O 0.8930(2) 1.05226(14) 0.45371(16) 0.0303(6) Uani 1 1 d . . .
O22 O 0.7744(2) 1.08224(14) 0.57123(19) 0.0305(6) Uani 1 1 d . . .
O23 O 0.7684(3) 1.1007(2) 0.3530(2) 0.0497(9) Uani 1 1 d . . .
O24 O 0.6216(3) 1.10307(18) 0.4745(2) 0.0502(9) Uani 1 1 d . . .
N1 N -0.3646(3) 0.45304(17) 1.2098(2) 0.0235(7) Uani 1 1 d . . .
N2 N 0.1135(2) 0.45577(15) 1.00350(18) 0.0195(6) Uani 1 1 d . . .
N3 N 0.1812(3) 0.41290(17) 0.88924(19) 0.0262(7) Uani 1 1 d . . .
N4 N 0.2618(3) 0.39888(17) 0.8407(2) 0.0276(7) Uani 1 1 d . . .
N5 N 0.4421(3) 0.40224(16) 0.8096(2) 0.0226(6) Uani 1 1 d . . .
N6 N 0.8451(3) 0.2936(2) 0.5627(2) 0.0437(10) Uani 1 1 d . . .
N7 N 0.7481(3) 0.4309(2) 0.9032(2) 0.0421(10) Uani 1 1 d . . .
N8 N 1.1412(3) 0.33608(18) 0.6418(2) 0.0311(8) Uani 1 1 d . . .
N9 N 1.3173(3) 0.3512(2) 0.6075(2) 0.0380(9) Uani 1 1 d . . .
N10 N 1.3988(3) 0.3421(2) 0.5570(2) 0.0337(8) Uani 1 1 d . . .
N11 N 1.4717(3) 0.29924(16) 0.44561(19) 0.0208(6) Uani 1 1 d . . .
N12 N 1.9606(3) 0.30729(16) 0.2544(2) 0.0244(7) Uani 1 1 d . . .
C1 C -0.3408(3) 0.40487(18) 1.1574(2) 0.0218(7) Uani 1 1 d . . .
H27A H -0.3901 0.3694 1.1485 0.026 Uiso 1 1 calc R . .
C2 C -0.2914(3) 0.50293(18) 1.2221(2) 0.0233(7) Uani 1 1 d . . .
H28A H -0.3055 0.5369 1.2580 0.028 Uiso 1 1 calc R . .
C3 C -0.2483(3) 0.40463(18) 1.1160(2) 0.0210(7) Uani 1 1 d . . .
H25A H -0.2367 0.3703 1.0797 0.025 Uiso 1 1 calc R . .
C4 C -0.1946(3) 0.50649(18) 1.1836(2) 0.0203(7) Uani 1 1 d . . .
H26A H -0.1454 0.5419 1.1943 0.024 Uiso 1 1 calc R . .
C5 C -0.1727(3) 0.45661(17) 1.1295(2) 0.0175(6) Uani 1 1 d . . .
C6 C -0.0718(3) 0.45708(19) 1.0863(2) 0.0182(7) Uani 1 1 d . . .
C7 C -0.0234(3) 0.39820(17) 1.0662(2) 0.0192(7) Uani 1 1 d . . .
H21A H -0.0539 0.3586 1.0807 0.023 Uiso 1 1 calc R . .
C8 C -0.0224(3) 0.51630(17) 1.0635(2) 0.0205(7) Uani 1 1 d . . .
H22A H -0.0527 0.5565 1.0761 0.025 Uiso 1 1 calc R . .
C9 C 0.0687(3) 0.39798(17) 1.0251(2) 0.0198(7) Uani 1 1 d . . .
H19A H 0.1006 0.3584 1.0120 0.024 Uiso 1 1 calc R . .
C10 C 0.0697(3) 0.51429(18) 1.0229(2) 0.0227(7) Uani 1 1 d . . .
H20A H 0.1026 0.5532 1.0084 0.027 Uiso 1 1 calc R . .
C11 C 0.2070(3) 0.4513(2) 0.9553(2) 0.0217(7) Uani 1 1 d . . .
C12 C 0.3619(3) 0.42448(18) 0.8634(2) 0.0226(7) Uani 1 1 d . . .
C13 C 0.3121(3) 0.48221(17) 0.9836(2) 0.0197(7) Uani 1 1 d . . .
C14 C 0.3968(3) 0.46627(17) 0.9340(2) 0.0207(7) Uani 1 1 d . . .
C15 C 0.3394(3) 0.52031(18) 1.0571(2) 0.0220(7) Uani 1 1 d . . .
H16A H 0.2844 0.5309 1.0899 0.026 Uiso 1 1 calc R . .
C16 C 0.5084(3) 0.48804(18) 0.9597(2) 0.0246(7) Uani 1 1 d . . .
H15A H 0.5648 0.4766 0.9285 0.030 Uiso 1 1 calc R . .
C17 C 0.4479(3) 0.54181(18) 1.0802(2) 0.0237(7) Uani 1 1 d . . .
H18A H 0.4661 0.5672 1.1292 0.028 Uiso 1 1 calc R . .
C18 C 0.5334(3) 0.52645(18) 1.0316(2) 0.0239(7) Uani 1 1 d . . .
H17A H 0.6065 0.5423 1.0482 0.029 Uiso 1 1 calc R . .
C19 C 0.4632(4) 0.3380(2) 0.8066(3) 0.0365(10) Uani 1 1 d . . .
H9A H 0.4286 0.3088 0.8392 0.044 Uiso 1 1 calc R . .
C20 C 0.4913(3) 0.44549(19) 0.7636(2) 0.0270(8) Uani 1 1 d . . .
H10A H 0.4748 0.4900 0.7664 0.032 Uiso 1 1 calc R . .
C21 C 0.5370(4) 0.3151(2) 0.7543(3) 0.0386(10) Uani 1 1 d . . .
H7A H 0.5505 0.2703 0.7514 0.046 Uiso 1 1 calc R . .
C22 C 0.5664(4) 0.4241(2) 0.7119(3) 0.0294(9) Uani 1 1 d . . .
H8A H 0.6008 0.4545 0.6806 0.035 Uiso 1 1 calc R . .
C23 C 0.5910(3) 0.35812(19) 0.7064(2) 0.0265(8) Uani 1 1 d . . .
C24 C 0.6754(3) 0.3347(2) 0.6541(2) 0.0293(9) Uani 1 1 d . . .
C25 C 0.7094(4) 0.2702(2) 0.6552(3) 0.0446(12) Uani 1 1 d . . .
H3A H 0.6762 0.2391 0.6861 0.054 Uiso 1 1 calc R . .
C26 C 0.7259(3) 0.3782(3) 0.6041(2) 0.0364(9) Uani 1 1 d . . .
H4A H 0.7042 0.4221 0.6002 0.044 Uiso 1 1 calc R . .
C27 C 0.7952(4) 0.2520(3) 0.6088(4) 0.0506(13) Uani 1 1 d . . .
H1A H 0.8180 0.2084 0.6106 0.061 Uiso 1 1 calc R . .
C28 C 0.8096(4) 0.3551(3) 0.5600(3) 0.0455(13) Uani 1 1 d . . .
H2A H 0.8423 0.3847 0.5267 0.055 Uiso 1 1 calc R . .
C29 C 0.7707(3) 0.3685(3) 0.8914(3) 0.0422(12) Uani 1 1 d . . .
H29A H 0.7299 0.3372 0.9165 0.051 Uiso 1 1 calc R . .
C30 C 0.8082(4) 0.4740(3) 0.8678(3) 0.0433(11) Uani 1 1 d . . .
H30A H 0.7947 0.5183 0.8756 0.052 Uiso 1 1 calc R . .
C31 C 0.8506(3) 0.3463(3) 0.8444(2) 0.0356(10) Uani 1 1 d . . .
H31A H 0.8636 0.3016 0.8390 0.043 Uiso 1 1 calc R . .
C32 C 0.8910(4) 0.4568(3) 0.8193(3) 0.0407(11) Uani 1 1 d . . .
H32A H 0.9322 0.4891 0.7967 0.049 Uiso 1 1 calc R . .
C33 C 0.9109(3) 0.3920(2) 0.8054(2) 0.0329(10) Uani 1 1 d . . .
C34 C 0.9943(3) 0.3715(2) 0.7495(2) 0.0310(9) Uani 1 1 d . . .
C35 C 1.0408(4) 0.3109(2) 0.7529(3) 0.0377(10) Uani 1 1 d . . .
H35A H 1.0227 0.2810 0.7928 0.045 Uiso 1 1 calc R . .
C36 C 1.0244(3) 0.4158(2) 0.6902(3) 0.0371(10) Uani 1 1 d . . .
H36A H 0.9939 0.4579 0.6862 0.045 Uiso 1 1 calc R . .
C37 C 1.1141(3) 0.2923(2) 0.6989(3) 0.0350(9) Uani 1 1 d . . .
H37A H 1.1444 0.2502 0.7017 0.042 Uiso 1 1 calc R . .
C38 C 1.1001(4) 0.3969(2) 0.6370(3) 0.0377(10) Uani 1 1 d . . .
H38A H 1.1220 0.4266 0.5982 0.045 Uiso 1 1 calc R . .
C39 C 1.2224(3) 0.3192(2) 0.5864(3) 0.0290(9) Uani 1 1 d . . .
C40 C 1.3783(3) 0.3017(2) 0.4937(2) 0.0231(7) Uani 1 1 d . . .
C41 C 1.1906(3) 0.27608(19) 0.5174(2) 0.0239(7) Uani 1 1 d . . .
C42 C 1.2769(3) 0.26621(19) 0.4660(2) 0.0241(8) Uani 1 1 d . . .
C43 C 1.0850(3) 0.2465(2) 0.4948(2) 0.0265(8) Uani 1 1 d . . .
H44A H 1.0284 0.2531 0.5277 0.032 Uiso 1 1 calc R . .
C44 C 1.2541(3) 0.2273(2) 0.3922(2) 0.0270(8) Uani 1 1 d . . .
H43A H 1.3081 0.2218 0.3568 0.032 Uiso 1 1 calc R . .
C45 C 1.0662(3) 0.2078(2) 0.4243(2) 0.0304(9) Uani 1 1 d . . .
H45A H 0.9961 0.1877 0.4092 0.037 Uiso 1 1 calc R . .
C46 C 1.1505(3) 0.1977(2) 0.3736(3) 0.0321(9) Uani 1 1 d . . .
H46A H 1.1355 0.1702 0.3264 0.039 Uiso 1 1 calc R . .
C47 C 1.5192(3) 0.24158(18) 0.4286(2) 0.0224(7) Uani 1 1 d . . .
H47A H 1.4892 0.2022 0.4444 0.027 Uiso 1 1 calc R . .
C48 C 1.5137(3) 0.35739(18) 0.4245(2) 0.0226(7) Uani 1 1 d . . .
H48A H 1.4789 0.3963 0.4364 0.027 Uiso 1 1 calc R . .
C49 C 1.6126(3) 0.24131(18) 0.3877(2) 0.0210(7) Uani 1 1 d . . .
H49A H 1.6441 0.2017 0.3743 0.025 Uiso 1 1 calc R . .
C50 C 1.6089(3) 0.35907(18) 0.3851(2) 0.0219(7) Uani 1 1 d . . .
H50A H 1.6386 0.3991 0.3712 0.026 Uiso 1 1 calc R . .
C51 C 1.6595(3) 0.30050(19) 0.3664(2) 0.0198(7) Uani 1 1 d . . .
C52 C 1.7626(3) 0.30208(18) 0.3266(2) 0.0188(7) Uani 1 1 d . . .
C53 C 1.7921(3) 0.25089(19) 0.2758(2) 0.0249(7) Uani 1 1 d . . .
H53A H 1.7459 0.2142 0.2651 0.030 Uiso 1 1 calc R . .
C54 C 1.8354(3) 0.35592(18) 0.3396(2) 0.0209(7) Uani 1 1 d . . .
H54A H 1.8189 0.3913 0.3724 0.025 Uiso 1 1 calc R . .
C55 C 1.8911(3) 0.25559(19) 0.2416(2) 0.0257(8) Uani 1 1 d . . .
H55A H 1.9101 0.2212 0.2081 0.031 Uiso 1 1 calc R . .
C56 C 1.9330(3) 0.35588(19) 0.3027(2) 0.0266(8) Uani 1 1 d . . .
H56A H 1.9813 0.3918 0.3123 0.032 Uiso 1 1 calc R . .
C57 C 0.5595(3) 0.78599(16) 0.8275(2) 0.0165(6) Uani 1 1 d . . .
C58 C 0.6119(3) 0.82449(16) 0.9079(2) 0.0189(7) Uani 1 1 d . . .
C59 C 0.6974(4) 0.6628(2) 1.0381(3) 0.0343(9) Uani 1 1 d . . .
C60 C 0.6370(4) 0.6815(2) 1.1139(3) 0.0363(9) Uani 1 1 d . . .
C61 C 0.2790(3) 0.65897(19) 0.9308(2) 0.0256(8) Uani 1 1 d . . .
C62 C 0.2574(3) 0.72982(19) 0.9602(2) 0.0267(8) Uani 1 1 d . . .
C63 C 0.8025(3) 0.93184(17) 0.6357(2) 0.0186(7) Uani 1 1 d . . .
C64 C 0.8518(3) 0.97269(17) 0.7170(2) 0.0189(7) Uani 1 1 d . . .
C65 C 1.1564(3) 1.0283(2) 0.5736(3) 0.0339(9) Uani 1 1 d . . .
C66 C 1.1341(3) 1.0992(2) 0.6058(3) 0.0329(9) Uani 1 1 d . . .
C67 C 0.7977(3) 1.0809(2) 0.4266(3) 0.0313(9) Uani 1 1 d . . .
C68 C 0.7215(3) 1.0902(2) 0.4946(3) 0.0312(9) Uani 1 1 d . . .
O1W O 0.8305(2) 0.81055(13) 0.80031(18) 0.0258(6) Uani 1 1 d . . .
H2 H 0.9024 0.8044 0.7816 0.080 Uiso 1 1 d R . .
H1 H 0.8103 0.7801 0.8138 0.080 Uiso 1 1 d R . .
O2W O 0.5797(2) 0.94948(13) 0.74179(17) 0.0235(5) Uani 1 1 d . . .
H4 H 0.5094 0.9522 0.7574 0.080 Uiso 1 1 d R . .
H3 H 0.5892 0.9883 0.7201 0.080 Uiso 1 1 d R . .
O3W O -0.0453(5) 0.7488(3) 1.0262(4) 0.110(2) Uani 1 1 d . . .
O4W O 1.0443(3) 1.15743(19) 0.7902(3) 0.0595(10) Uani 1 1 d . . .
H8 H 1.0473 1.1465 0.7340 0.080 Uiso 1 1 d R . .
H7 H 1.1094 1.1543 0.8255 0.080 Uiso 1 1 d R . .
O5W O 0.6256(4) 1.07579(17) 0.6954(3) 0.0711(14) Uani 1 1 d . . .
O6W O 0.5760(3) 1.08957(15) 0.2304(2) 0.0406(7) Uani 1 1 d . . .
H12 H 0.5952 1.1021 0.1838 0.080 Uiso 1 1 d R . .
H11 H 0.6423 1.0945 0.2633 0.080 Uiso 1 1 d R . .
O7W O 0.7174(7) 0.5441(3) 0.6311(4) 0.0353(16) Uani 0.40 1 d P . .
O71W O 0.5477(18) 0.5146(11) 0.4918(14) 0.063(5) Uani 0.20 1 d P . .
O72W O 0.6007(8) 0.5426(5) 0.5597(6) 0.056(2) Uani 0.40 1 d P . .
O8W O 1.4077(7) 1.1098(6) 0.5306(6) 0.082(3) Uani 0.50 1 d P . .
O8W' O 1.4385(7) 1.1697(5) 0.5975(7) 0.079(3) Uani 0.50 1 d P . .
O9W O 0.8519(8) 1.1494(4) 0.8689(7) 0.219(6) Uani 1 1 d . . .
O11W O 0.6510(7) 1.1677(3) 0.8113(5) 0.129(3) Uani 1 1 d . . .
O10W O 0.4652(8) 1.1643(4) 0.6968(6) 0.077(3) Uani 0.50 1 d P . .
O12W O 0.7774(3) 0.68441(16) 0.8388(2) 0.0485(9) Uani 1 1 d . . .
H23 H 0.8361 0.6790 0.8601 0.080 Uiso 1 1 d R . .
H24 H 0.7490 0.6804 0.8855 0.080 Uiso 1 1 d R . .
O13W O -0.0235(5) 0.6138(3) 0.8373(7) 0.178(5) Uani 1 1 d . . .
O14W O 0.9502(6) 0.5595(4) 0.6652(5) 0.126(2) Uiso 1 1 d . . .
O15W O 0.6275(4) 0.6224(4) 0.7198(3) 0.101(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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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 81.15(11) . . ?
O10 Fe1 O6 92.64(12) . . ?
O9 Fe1 O6 102.19(11) . . ?
O10 Fe1 O5 172.79(11) . . ?
O9 Fe1 O5 97.66(11) . . ?
O6 Fe1 O5 80.63(11) . . ?
O10 Fe1 O3 98.84(11) . . ?
O9 Fe1 O3 88.75(10) . . ?
O6 Fe1 O3 165.26(11) . . ?
O5 Fe1 O3 88.22(11) . . ?
O10 Fe1 O4 92.82(11) . . ?
O9 Fe1 O4 166.50(10) . . ?
O6 Fe1 O4 90.09(10) . . ?
O5 Fe1 O4 89.79(11) . . ?
O3 Fe1 O4 80.20(10) . . ?
O18 Fe2 O17 82.59(12) . . ?
O18 Fe2 O21 98.81(12) . . ?
O17 Fe2 O21 89.95(11) . . ?
O18 Fe2 O22 99.75(12) . . ?
O17 Fe2 O22 170.25(12) . . ?
O21 Fe2 O22 80.35(12) . . ?
O18 Fe2 O16 89.88(11) . . ?
O17 Fe2 O16 101.55(11) . . ?
O21 Fe2 O16 166.43(11) . . ?
O22 Fe2 O16 87.95(11) . . ?
O18 Fe2 O15 167.05(11) . . ?
O17 Fe2 O15 91.38(11) . . ?
O21 Fe2 O15 92.61(11) . . ?
O22 Fe2 O15 88.12(11) . . ?
O16 Fe2 O15 80.07(10) . . ?
O1W Co1 O2W 179.32(12) . . ?
O1W Co1 O1 89.04(11) . . ?
O2W Co1 O1 91.18(9) . . ?
O1W Co1 O14 91.88(10) . . ?
O2W Co1 O14 87.90(10) . . ?
O1 Co1 O14 179.07(11) . . ?
O1W Co1 O13 91.66(10) . . ?
O2W Co1 O13 87.67(10) . . ?
O1 Co1 O13 100.13(10) . . ?
O14 Co1 O13 80.02(9) . . ?
O1W Co1 O2 86.77(10) . . ?
O2W Co1 O2 93.90(10) . . ?
O1 Co1 O2 79.83(9) . . ?
O14 Co1 O2 100.04(9) . . ?
O13 Co1 O2 178.43(11) . . ?
C57 O1 Co1 112.6(2) . . ?
C58 O2 Co1 111.7(2) . . ?
C57 O3 Fe1 113.4(2) . . ?
C58 O4 Fe1 113.0(2) . . ?
C59 O5 Fe1 114.8(3) . . ?
C60 O6 Fe1 114.3(3) . . ?
C61 O9 Fe1 115.4(2) . . ?
C62 O10 Fe1 116.0(2) . . ?
C63 O13 Co1 112.6(2) . . ?
C64 O14 Co1 112.4(2) . . ?
C63 O15 Fe2 113.2(2) . . ?
C64 O16 Fe2 114.4(2) . . ?
C65 O17 Fe2 115.4(3) . . ?
C66 O18 Fe2 113.9(3) . . ?
C67 O21 Fe2 115.2(3) . . ?
C68 O22 Fe2 114.6(3) . . ?
C2 N1 C1 116.4(3) . . ?
C10 N2 C9 121.3(3) . . ?
C10 N2 C11 122.1(3) . . ?
C9 N2 C11 116.5(3) . . ?
C11 N3 N4 119.0(3) . . ?
C12 N4 N3 117.7(3) . . ?
C19 N5 C20 121.5(3) . . ?
C19 N5 C12 118.2(3) . . ?
C20 N5 C12 120.3(3) . . ?
C28 N6 C27 116.9(4) . . ?
C30 N7 C29 116.2(4) . . ?
C38 N8 C37 121.8(3) . . ?
C38 N8 C39 117.5(4) . . ?
C37 N8 C39 120.5(4) . . ?
C39 N9 N10 117.1(3) . . ?
C40 N10 N9 118.5(3) . . ?
C48 N11 C47 121.8(3) . . ?
C48 N11 C40 116.7(3) . . ?
C47 N11 C40 121.3(3) . . ?
C56 N12 C55 117.9(3) . . ?
N1 C1 C3 124.4(3) . . ?
N1 C1 H27A 117.8 . . ?
C3 C1 H27A 117.8 . . ?
N1 C2 C4 123.2(3) . . ?
N1 C2 H28A 118.4 . . ?
C4 C2 H28A 118.4 . . ?
C1 C3 C5 118.6(3) . . ?
C1 C3 H25A 120.7 . . ?
C5 C3 H25A 120.7 . . ?
C5 C4 C2 119.1(3) . . ?
C5 C4 H26A 120.4 . . ?
C2 C4 H26A 120.4 . . ?
C4 C5 C3 118.2(3) . . ?
C4 C5 C6 122.2(3) . . ?
C3 C5 C6 119.6(3) . . ?
C7 C6 C8 117.9(3) . . ?
C7 C6 C5 120.1(3) . . ?
C8 C6 C5 122.0(3) . . ?
C9 C7 C6 120.6(3) . . ?
C9 C7 H21A 119.7 . . ?
C6 C7 H21A 119.7 . . ?
C10 C8 C6 119.9(3) . . ?
C10 C8 H22A 120.1 . . ?
C6 C8 H22A 120.1 . . ?
N2 C9 C7 119.9(3) . . ?
N2 C9 H19A 120.1 . . ?
C7 C9 H19A 120.1 . . ?
N2 C10 C8 120.3(3) . . ?
N2 C10 H20A 119.8 . . ?
C8 C10 H20A 119.8 . . ?
N3 C11 C13 127.2(3) . . ?
N3 C11 N2 110.9(3) . . ?
C13 C11 N2 121.8(3) . . ?
N4 C12 C14 126.8(3) . . ?
N4 C12 N5 112.3(3) . . ?
C14 C12 N5 120.8(3) . . ?
C15 C13 C11 126.1(3) . . ?
C15 C13 C14 119.9(3) . . ?
C11 C13 C14 113.7(3) . . ?
C16 C14 C12 124.4(3) . . ?
C16 C14 C13 119.9(3) . . ?
C12 C14 C13 115.5(3) . . ?
C17 C15 C13 119.2(3) . . ?
C17 C15 H16A 120.4 . . ?
C13 C15 H16A 120.4 . . ?
C18 C16 C14 119.3(3) . . ?
C18 C16 H15A 120.4 . . ?
C14 C16 H15A 120.4 . . ?
C15 C17 C18 121.7(3) . . ?
C15 C17 H18A 119.2 . . ?
C18 C17 H18A 119.2 . . ?
C16 C18 C17 119.9(3) . . ?
C16 C18 H17A 120.0 . . ?
C17 C18 H17A 120.0 . . ?
N5 C19 C21 119.6(4) . . ?
N5 C19 H9A 120.2 . . ?
C21 C19 H9A 120.2 . . ?
N5 C20 C22 120.1(4) . . ?
N5 C20 H10A 119.9 . . ?
C22 C20 H10A 119.9 . . ?
C19 C21 C23 121.0(4) . . ?
C19 C21 H7A 119.5 . . ?
C23 C21 H7A 119.5 . . ?
C20 C22 C23 120.7(4) . . ?
C20 C22 H8A 119.7 . . ?
C23 C22 H8A 119.7 . . ?
C22 C23 C21 117.2(3) . . ?
C22 C23 C24 121.3(4) . . ?
C21 C23 C24 121.5(4) . . ?
C25 C24 C26 117.4(4) . . ?
C25 C24 C23 121.8(4) . . ?
C26 C24 C23 120.7(4) . . ?
C24 C25 C27 119.0(5) . . ?
C24 C25 H3A 120.5 . . ?
C27 C25 H3A 120.5 . . ?
C24 C26 C28 119.0(5) . . ?
C24 C26 H4A 120.5 . . ?
C28 C26 H4A 120.5 . . ?
N6 C27 C25 123.6(5) . . ?
N6 C27 H1A 118.2 . . ?
C25 C27 H1A 118.2 . . ?
N6 C28 C26 124.0(5) . . ?
N6 C28 H2A 118.0 . . ?
C26 C28 H2A 118.0 . . ?
N7 C29 C31 124.6(5) . . ?
N7 C29 H29A 117.7 . . ?
C31 C29 H29A 117.7 . . ?
N7 C30 C32 123.7(5) . . ?
N7 C30 H30A 118.1 . . ?
C32 C30 H30A 118.1 . . ?
C29 C31 C33 118.6(5) . . ?
C29 C31 H31A 120.7 . . ?
C33 C31 H31A 120.7 . . ?
C33 C32 C30 119.4(5) . . ?
C33 C32 H32A 120.3 . . ?
C30 C32 H32A 120.3 . . ?
C32 C33 C31 117.4(4) . . ?
C32 C33 C34 121.1(4) . . ?
C31 C33 C34 121.5(4) . . ?
C35 C34 C36 118.0(4) . . ?
C35 C34 C33 122.8(4) . . ?
C36 C34 C33 119.2(4) . . ?
C34 C35 C37 121.8(4) . . ?
C34 C35 H35A 119.1 . . ?
C37 C35 H35A 119.1 . . ?
C38 C36 C34 119.7(4) . . ?
C38 C36 H36A 120.2 . . ?
C34 C36 H36A 120.2 . . ?
N8 C37 C35 119.0(4) . . ?
N8 C37 H37A 120.5 . . ?
C35 C37 H37A 120.5 . . ?
N8 C38 C36 119.7(4) . . ?
N8 C38 H38A 120.2 . . ?
C36 C38 H38A 120.2 . . ?
N9 C39 C41 128.7(3) . . ?
N9 C39 N8 111.5(4) . . ?
C41 C39 N8 119.7(3) . . ?
N10 C40 C42 127.6(3) . . ?
N10 C40 N11 111.4(3) . . ?
C42 C40 N11 120.8(3) . . ?
C43 C41 C39 126.1(3) . . ?
C43 C41 C42 120.1(4) . . ?
C39 C41 C42 113.7(3) . . ?
C44 C42 C40 125.9(3) . . ?
C44 C42 C41 119.6(3) . . ?
C40 C42 C41 114.4(3) . . ?
C45 C43 C41 119.0(3) . . ?
C45 C43 H44A 120.5 . . ?
C41 C43 H44A 120.5 . . ?
C46 C44 C42 118.3(3) . . ?
C46 C44 H43A 120.8 . . ?
C42 C44 H43A 120.8 . . ?
C43 C45 C46 121.2(4) . . ?
C43 C45 H45A 119.4 . . ?
C46 C45 H45A 119.4 . . ?
C44 C46 C45 121.6(4) . . ?
C44 C46 H46A 119.2 . . ?
C45 C46 H46A 119.2 . . ?
N11 C47 C49 119.8(3) . . ?
N11 C47 H47A 120.1 . . ?
C49 C47 H47A 120.1 . . ?
N11 C48 C50 120.0(3) . . ?
N11 C48 H48A 120.0 . . ?
C50 C48 H48A 120.0 . . ?
C47 C49 C51 120.0(3) . . ?
C47 C49 H49A 120.0 . . ?
C51 C49 H49A 120.0 . . ?
C48 C50 C51 119.6(3) . . ?
C48 C50 H50A 120.2 . . ?
C51 C50 H50A 120.2 . . ?
C50 C51 C49 118.8(3) . . ?
C50 C51 C52 119.8(3) . . ?
C49 C51 C52 121.4(3) . . ?
C54 C52 C53 117.4(3) . . ?
C54 C52 C51 120.0(3) . . ?
C53 C52 C51 122.6(3) . . ?
C55 C53 C52 119.1(3) . . ?
C55 C53 H53A 120.4 . . ?
C52 C53 H53A 120.4 . . ?
C56 C54 C52 119.1(3) . . ?
C56 C54 H54A 120.5 . . ?
C52 C54 H54A 120.5 . . ?
N12 C55 C53 123.1(3) . . ?
N12 C55 H55A 118.5 . . ?
C53 C55 H55A 118.5 . . ?
N12 C56 C54 123.4(3) . . ?
N12 C56 H56A 118.3 . . ?
C54 C56 H56A 118.3 . . ?
O1 C57 O3 126.6(3) . . ?
O1 C57 C58 117.2(3) . . ?
O3 C57 C58 116.1(3) . . ?
O2 C58 O4 126.3(3) . . ?
O2 C58 C57 118.4(3) . . ?
O4 C58 C57 115.3(3) . . ?
O7 C59 O5 126.3(4) . . ?
O7 C59 C60 119.4(4) . . ?
O5 C59 C60 114.3(4) . . ?
O8 C60 O6 124.1(5) . . ?
O8 C60 C59 122.1(4) . . ?
O6 C60 C59 113.7(4) . . ?
O11 C61 O9 125.4(4) . . ?
O11 C61 C62 120.9(3) . . ?
O9 C61 C62 113.8(3) . . ?
O12 C62 O10 125.9(4) . . ?
O12 C62 C61 120.5(4) . . ?
O10 C62 C61 113.6(3) . . ?
O13 C63 O15 127.8(3) . . ?
O13 C63 C64 117.2(3) . . ?
O15 C63 C64 115.0(3) . . ?
O14 C64 O16 127.1(3) . . ?
O14 C64 C63 117.7(3) . . ?
O16 C64 C63 115.2(3) . . ?
O19 C65 O17 125.4(4) . . ?
O19 C65 C66 121.3(4) . . ?
O17 C65 C66 113.2(3) . . ?
O20 C66 O18 124.0(4) . . ?
O20 C66 C65 121.7(4) . . ?
O18 C66 C65 114.3(3) . . ?
O23 C67 O21 124.3(4) . . ?
O23 C67 C68 121.1(4) . . ?
O21 C67 C68 114.6(4) . . ?
O24 C68 O22 125.9(4) . . ?
O24 C68 C67 121.0(4) . . ?
O22 C68 C67 113.0(3) . . ?
H2 O1W H1 110.0 . . ?
H4 O2W H3 103.6 . . ?
H8 O4W H7 115.1 . . ?
H12 O6W H11 97.8 . . ?
H23 O12W H24 94.1 . . ?
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 1.988(3) . ?
Fe1 O9 1.990(3) . ?
Fe1 O6 2.010(3) . ?
Fe1 O5 2.018(3) . ?
Fe1 O3 2.042(2) . ?
Fe1 O4 2.054(3) . ?
Fe2 O18 1.978(3) . ?
Fe2 O17 1.987(3) . ?
Fe2 O21 1.994(3) . ?
Fe2 O22 2.027(3) . ?
Fe2 O16 2.039(3) . ?
Fe2 O15 2.064(3) . ?
Co1 O1W 2.052(3) . ?
Co1 O2W 2.071(3) . ?
Co1 O1 2.098(2) . ?
Co1 O14 2.102(2) . ?
Co1 O13 2.110(2) . ?
Co1 O2 2.115(2) . ?
O1 C57 1.248(4) . ?
O2 C58 1.242(4) . ?
O3 C57 1.259(4) . ?
O4 C58 1.270(4) . ?
O5 C59 1.282(5) . ?
O6 C60 1.314(5) . ?
O7 C59 1.231(5) . ?
O8 C60 1.203(5) . ?
O9 C61 1.294(5) . ?
O10 C62 1.283(5) . ?
O11 C61 1.230(5) . ?
O12 C62 1.222(5) . ?
O13 C63 1.234(4) . ?
O14 C64 1.237(4) . ?
O15 C63 1.264(4) . ?
O16 C64 1.259(4) . ?
O17 C65 1.279(5) . ?
O18 C66 1.313(5) . ?
O19 C65 1.234(5) . ?
O20 C66 1.226(5) . ?
O21 C67 1.293(5) . ?
O22 C68 1.288(5) . ?
O23 C67 1.232(5) . ?
O24 C68 1.216(5) . ?
N1 C2 1.336(5) . ?
N1 C1 1.347(5) . ?
N2 C10 1.358(5) . ?
N2 C9 1.361(5) . ?
N2 C11 1.458(4) . ?
N3 C11 1.305(5) . ?
N3 N4 1.360(4) . ?
N4 C12 1.305(5) . ?
N5 C19 1.336(5) . ?
N5 C20 1.341(5) . ?
N5 C12 1.457(4) . ?
N6 C28 1.321(7) . ?
N6 C27 1.325(7) . ?
N7 C30 1.317(7) . ?
N7 C29 1.321(7) . ?
N8 C38 1.331(6) . ?
N8 C37 1.347(6) . ?
N8 C39 1.454(5) . ?
N9 C39 1.307(5) . ?
N9 N10 1.372(4) . ?
N10 C40 1.291(5) . ?
N11 C48 1.351(5) . ?
N11 C47 1.352(5) . ?
N11 C40 1.454(4) . ?
N12 C56 1.326(5) . ?
N12 C55 1.338(5) . ?
C1 C3 1.377(5) . ?
C1 H27A 0.9300 . ?
C2 C4 1.397(5) . ?
C2 H28A 0.9300 . ?
C3 C5 1.387(5) . ?
C3 H25A 0.9300 . ?
C4 C5 1.383(5) . ?
C4 H26A 0.9300 . ?
C5 C6 1.484(4) . ?
C6 C7 1.392(5) . ?
C6 C8 1.417(5) . ?
C7 C9 1.370(5) . ?
C7 H21A 0.9300 . ?
C8 C10 1.366(5) . ?
C8 H22A 0.9300 . ?
C9 H19A 0.9300 . ?
C10 H20A 0.9300 . ?
C11 C13 1.414(5) . ?
C12 C14 1.415(5) . ?
C13 C15 1.396(5) . ?
C13 C14 1.419(5) . ?
C14 C16 1.406(5) . ?
C15 C17 1.365(5) . ?
C15 H16A 0.9300 . ?
C16 C18 1.376(5) . ?
C16 H15A 0.9300 . ?
C17 C18 1.414(5) . ?
C17 H18A 0.9300 . ?
C18 H17A 0.9300 . ?
C19 C21 1.387(6) . ?
C19 H9A 0.9300 . ?
C20 C22 1.382(5) . ?
C20 H10A 0.9300 . ?
C21 C23 1.388(6) . ?
C21 H7A 0.9300 . ?
C22 C23 1.383(6) . ?
C22 H8A 0.9300 . ?
C23 C24 1.487(5) . ?
C24 C25 1.374(7) . ?
C24 C26 1.392(6) . ?
C25 C27 1.408(6) . ?
C25 H3A 0.9300 . ?
C26 C28 1.395(6) . ?
C26 H4A 0.9300 . ?
C27 H1A 0.9300 . ?
C28 H2A 0.9300 . ?
C29 C31 1.382(6) . ?
C29 H29A 0.9300 . ?
C30 C32 1.395(6) . ?
C30 H30A 0.9300 . ?
C31 C33 1.385(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.365(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.500(5) . ?
C34 C35 1.351(7) . ?
C34 C36 1.394(6) . ?
C35 C37 1.376(5) . ?
C35 H35A 0.9300 . ?
C36 C38 1.391(5) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C41 1.408(6) . ?
C40 C42 1.422(5) . ?
C41 C43 1.396(5) . ?
C41 C42 1.430(5) . ?
C42 C44 1.405(5) . ?
C43 C45 1.358(6) . ?
C43 H44A 0.9300 . ?
C44 C46 1.369(5) . ?
C44 H43A 0.9300 . ?
C45 C46 1.404(5) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C49 1.381(5) . ?
C47 H47A 0.9300 . ?
C48 C50 1.387(5) . ?
C48 H48A 0.9300 . ?
C49 C51 1.396(5) . ?
C49 H49A 0.9300 . ?
C50 C51 1.393(5) . ?
C50 H50A 0.9300 . ?
C51 C52 1.476(5) . ?
C52 C54 1.396(5) . ?
C52 C53 1.398(5) . ?
C53 C55 1.386(5) . ?
C53 H53A 0.9300 . ?
C54 C56 1.390(5) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C58 1.541(5) . ?
C59 C60 1.548(6) . ?
C61 C62 1.552(5) . ?
C63 C64 1.569(5) . ?
C65 C66 1.570(7) . ?
C67 C68 1.534(6) . ?
O1W H2 0.9637 . ?
O1W H1 0.7121 . ?
O2W H4 0.9169 . ?
O2W H3 0.8765 . ?
O4W H8 0.9260 . ?
O4W H7 0.8855 . ?
O6W H12 0.8479 . ?
O6W H11 0.8837 . ?
O7W O72W 1.651(13) . ?
O71W O72W 1.29(2) . ?
O8W O8W' 1.623(16) . ?
O12W H23 0.7384 . ?
O12W H24 0.8680 . ?
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 2.781(4) 170.6 2_856
O1W H1 O12W 0.71 2.04 2.741(4) 167.9 .
O2W H4 N1 0.92 1.89 2.808(4) 177.1 2_557
O2W H3 O5W 0.88 1.89 2.757(4) 168.6 .
O4W H8 O18 0.93 2.03 2.948(5) 168.9 .
O4W H7 O7 0.89 2.09 2.901(6) 151.9 2_757
O6W H12 O9 0.85 2.04 2.879(4) 168.0 2_656
O6W H11 O23 0.88 1.90 2.775(5) 168.1 .
O12W H23 O13W 0.74 2.22 2.790(8) 135.0 1_655
O12W H24 O5 0.87 2.00 2.834(4) 160.8 .
