#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/34/4333407.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4333407
loop_
_publ_author_name
'Kou, Hui-Zhong'
'Sato, Osamu'
_publ_section_title
;
 New Oxalate-Bridged CrIII−MnIIPolymeric Network Incorporating a
 Spin-Crossover [Co(terpy)2]2+Cation
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9513
_journal_page_last               9515
_journal_paper_doi               10.1021/ic701043f
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C42.5 H38 Co Cr2 Mn2 N6 O31.5'
_chemical_formula_weight         1409.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.2571(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.693(3)
_cell_length_b                   17.947(4)
_cell_length_c                   20.005(5)
_cell_measurement_temperature    113(2)
_cell_volume                     5221(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    xp
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 0.66
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Saturn70 CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51678
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7604
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.979
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         8969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.01000P)²+120.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2286
_reflns_number_gt                7684
_reflns_number_total             8969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701043fsup1.cif
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5220(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C42.5 H38 Co Cr2 Mn2 N6 O31.50'
_cod_database_code               4333407
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Co1 Co 0.02195(8) 0.32287(6) 0.84651(6) 0.0156(3) Uani 1 1 d .
Cr2 Cr 1.36870(11) -0.22589(8) 1.33489(8) 0.0247(4) Uani 1 1 d .
Cr1 Cr 0.84621(11) 0.01434(9) 1.18388(8) 0.0281(4) Uani 1 1 d .
Mn1 Mn 1.21635(13) -0.00924(11) 1.15951(10) 0.0450(5) Uani 1 1 d .
Mn2 Mn 1.75339(15) -0.20283(13) 1.36384(11) 0.0571(6) Uani 1 1 d .
O1 O 0.9263(5) 0.0144(4) 1.1122(3) 0.0296(16) Uani 1 1 d .
O7 O 1.2698(5) -0.2161(3) 1.2575(3) 0.0259(15) Uani 1 1 d .
O19 O 1.2837(5) -0.2139(4) 1.4016(3) 0.0303(16) Uani 1 1 d .
O8 O 1.3805(4) -0.1164(3) 1.3222(3) 0.0235(14) Uani 1 1 d .
O10 O 1.4738(5) -0.2269(4) 1.4085(3) 0.0262(15) Uani 1 1 d .
N1 N -0.1060(5) 0.3285(4) 0.8609(4) 0.0178(15) Uani 1 1 d .
O21 O 1.2009(5) -0.2819(5) 1.4628(4) 0.044(2) Uani 1 1 d .
N5 N 0.0219(5) 0.4006(4) 0.7851(4) 0.0166(15) Uani 1 1 d .
O9 O 1.4676(5) -0.2407(4) 1.2774(3) 0.0306(16) Uani 1 1 d .
O17 O 0.8685(4) -0.0924(3) 1.2044(3) 0.0220(14) Uani 1 1 d .
N3 N 0.1498(5) 0.2962(4) 0.8475(3) 0.0166(15) Uani 1 1 d .
O20 O 1.3412(6) -0.3326(4) 1.3434(4) 0.0361(18) Uani 1 1 d .
O6 O 1.3232(4) -0.0268(3) 1.2502(3) 0.0255(15) Uani 1 1 d .
N6 N 0.0584(5) 0.4015(4) 0.9122(4) 0.0191(16) Uani 1 1 d .
O3 O 1.0767(5) 0.0012(4) 1.1023(3) 0.0316(16) Uani 1 1 d .
O12 O 1.6200(5) -0.2165(4) 1.2858(3) 0.0339(17) Uani 1 1 d .
O13 O 0.7398(5) -0.0095(4) 1.1168(3) 0.0298(16) Uani 1 1 d .
N4 N -0.0135(5) 0.2644(4) 0.7647(3) 0.0157(15) Uani 1 1 d .
O11 O 1.6280(5) -0.2149(4) 1.4229(3) 0.0315(16) Uani 1 1 d .
O5 O 1.2021(4) -0.1288(4) 1.1866(3) 0.0258(15) Uani 1 1 d .
C41 C 0.0493(6) 0.5275(5) 0.7633(4) 0.0195(19) Uani 1 1 d .
H41A H 0.0635 0.5757 0.7785 0.023 Uiso 1 1 calc R
C44 C 0.0070(5) 0.3844(5) 0.7188(4) 0.0179(19) Uani 1 1 d .
N2 N 0.0242(5) 0.2433(4) 0.9053(4) 0.0150(15) Uani 1 1 d .
C29 C -0.0548(6) 0.2253(5) 0.9288(4) 0.0190(19) Uani 1 1 d .
C45 C -0.0129(6) 0.3057(5) 0.7064(5) 0.0190(19) Uani 1 1 d .
O2 O 0.9664(5) 0.0384(4) 1.2425(3) 0.0344(17) Uani 1 1 d .
O4 O 1.1173(5) 0.0185(4) 1.2395(4) 0.0374(19) Uani 1 1 d .
O18 O 0.7414(5) -0.0751(4) 1.3377(4) 0.0386(18) Uani 1 1 d .
C23 C 0.2644(6) 0.2043(5) 0.8883(4) 0.0199(19) Uani 1 1 d .
H23A H 0.2809 0.1612 0.9130 0.024 Uiso 1 1 calc R
C25 C 0.1012(6) 0.2031(5) 0.9187(4) 0.0176(18) Uani 1 1 d .
C30 C -0.1298(6) 0.2757(5) 0.9053(4) 0.0200(19) Uani 1 1 d .
C1 C 1.0124(7) 0.0123(5) 1.1350(5) 0.028(2) Uani 1 1 d .
C20 C 0.2126(6) 0.3316(5) 0.8169(4) 0.0199(19) Uani 1 1 d .
H20A H 0.1962 0.3752 0.7932 0.024 Uiso 1 1 calc R
C6 C 1.5526(7) -0.2235(5) 1.3877(5) 0.025(2) Uani 1 1 d .
C40 C 0.0452(6) 0.4694(5) 0.8093(5) 0.0206(19) Uani 1 1 d .
C7 C 0.6996(7) 0.0477(6) 1.0886(5) 0.033(2) Uani 1 1 d .
C35 C 0.0797(6) 0.3934(5) 0.9788(5) 0.026(2) Uani 1 1 d .
H35A H 0.0733 0.3469 0.9981 0.032 Uiso 1 1 calc R
C32 C -0.2842(6) 0.3226(6) 0.8925(5) 0.027(2) Uani 1 1 d .
H32A H -0.3439 0.3213 0.9029 0.033 Uiso 1 1 calc R
C3 C 1.3249(6) -0.0920(5) 1.2706(4) 0.0188(19) Uani 1 1 d .
C33 C -0.2585(7) 0.3751(5) 0.8470(5) 0.026(2) Uani 1 1 d .
H33A H -0.3015 0.4088 0.8260 0.031 Uiso 1 1 calc R
C28 C -0.0579(7) 0.1616(5) 0.9687(5) 0.025(2) Uani 1 1 d .
H28 H -0.1119 0.1474 0.9844 0.029 Uiso 1 1 calc R
C21 C 0.3009(6) 0.3050(6) 0.8198(5) 0.027(2) Uani 1 1 d .
H21A H 0.3433 0.3303 0.7979 0.032 Uiso 1 1 calc R
C46 C -0.0287(6) 0.2719(5) 0.6439(4) 0.0210(19) Uani 1 1 d .
H46A H -0.0264 0.2996 0.6049 0.025 Uiso 1 1 calc R
O16 O 0.7776(5) 0.0078(4) 1.2615(4) 0.0355(17) Uani 1 1 d .
C22 C 0.3261(6) 0.2406(6) 0.8550(5) 0.025(2) Uani 1 1 d .
H22A H 0.3853 0.2218 0.8562 0.030 Uiso 1 1 calc R
O15 O 0.6359(5) 0.0466(5) 1.0395(4) 0.048(2) Uani 1 1 d .
C9 C 0.7772(6) -0.0567(6) 1.2885(5) 0.029(2) Uani 1 1 d .
C24 C 0.1764(6) 0.2335(5) 0.8844(4) 0.0193(19) Uani 1 1 d .
C49 C -0.0334(6) 0.1929(5) 0.7595(5) 0.0192(19) Uani 1 1 d .
H49A H -0.0334 0.1651 0.7987 0.023 Uiso 1 1 calc R
O14 O 0.8064(6) 0.1184(4) 1.1635(4) 0.0407(19) Uani 1 1 d .
C38 C 0.0968(6) 0.5306(5) 0.9224(5) 0.025(2) Uani 1 1 d .
H38A H 0.1012 0.5771 0.9025 0.030 Uiso 1 1 calc R
C8 C 0.7367(8) 0.1228(6) 1.1193(6) 0.039(3) Uani 1 1 d .
C36 C 0.1116(6) 0.4534(5) 1.0202(5) 0.025(2) Uani 1 1 d .
H36A H 0.1264 0.4466 1.0666 0.030 Uiso 1 1 calc R
C5 C 1.5476(7) -0.2276(5) 1.3106(5) 0.027(2) Uani 1 1 d .
C34 C -0.1690(6) 0.3767(5) 0.8336(5) 0.023(2) Uani 1 1 d .
H34A H -0.1523 0.4128 0.8043 0.027 Uiso 1 1 calc R
C39 C 0.0668(6) 0.4699(5) 0.8835(5) 0.0188(19) Uani 1 1 d .
O1W O 1.8535(7) -0.1591(7) 1.4499(5) 0.080(3) Uani 1 1 d .
C31 C -0.2179(6) 0.2720(5) 0.9218(4) 0.0213(19) Uani 1 1 d .
H31A H -0.2329 0.2363 0.9521 0.026 Uiso 1 1 calc R
C10 C 0.8306(6) -0.1177(6) 1.2544(5) 0.025(2) Uani 1 1 d .
C4 C 1.2590(6) -0.1488(5) 1.2348(5) 0.023(2) Uani 1 1 d .
C37 C 0.1210(6) 0.5216(5) 0.9925(5) 0.024(2) Uani 1 1 d .
H37A H 0.1430 0.5617 1.0195 0.029 Uiso 1 1 calc R
C12 C 1.2781(8) -0.3437(6) 1.3798(6) 0.037(3) Uani 1 1 d .
C26 C 0.1045(6) 0.1391(5) 0.9582(4) 0.0202(19) Uani 1 1 d .
H26A H 0.1577 0.1104 0.9670 0.024 Uiso 1 1 calc R
C27 C 0.0232(6) 0.1197(5) 0.9843(4) 0.0216(19) Uani 1 1 d .
H27A H 0.0234 0.0784 1.0123 0.026 Uiso 1 1 calc R
C11 C 1.2493(7) -0.2755(6) 1.4190(5) 0.029(2) Uani 1 1 d .
C47 C -0.0480(6) 0.1967(5) 0.6397(5) 0.025(2) Uani 1 1 d .
H47A H -0.0565 0.1727 0.5981 0.030 Uiso 1 1 calc R
C2 C 1.0364(8) 0.0245(5) 1.2122(5) 0.033(2) Uani 1 1 d .
C42 C 0.0321(6) 0.5124(5) 0.6956(5) 0.026(2) Uani 1 1 d .
H42A H 0.0357 0.5509 0.6649 0.031 Uiso 1 1 calc R
C43 C 0.0093(6) 0.4406(5) 0.6711(4) 0.0201(19) Uani 1 1 d .
H43A H -0.0037 0.4310 0.6251 0.024 Uiso 1 1 calc R
O2W O 1.2968(7) -0.0678(5) 1.0872(5) 0.064(3) Uani 1 1 d .
C48 C -0.0543(6) 0.1579(5) 0.6980(5) 0.024(2) Uani 1 1 d .
H48A H -0.0726 0.1083 0.6960 0.029 Uiso 1 1 calc R
O23 O 0.6958(5) 0.1823(4) 1.1002(5) 0.056(3) Uani 1 1 d .
O22 O 0.8339(4) -0.1813(4) 1.2759(3) 0.0260(15) Uani 1 1 d .
O25 O 1.2385(5) -0.4051(4) 1.3846(5) 0.051(2) Uani 1 1 d .
O3W O 0.5476(8) 0.1921(6) 0.9813(5) 0.073(3) Uani 1 1 d .
O5W O 1.4241(6) -0.1696(5) 1.1479(4) 0.048(2) Uani 1 1 d .
O4W O 1.0870(5) -0.4019(6) 1.4914(4) 0.058(3) Uani 1 1 d .
O6W O 1.185(2) -0.1250(13) 1.5109(12) 0.085(9) Uani 0.50 1 d P
O7W O 0.4809(14) 0.3263(15) 0.9708(9) 0.083(7) Uani 0.50 1 d P
O8W O 1.0044(11) 0.0576(16) 1.3864(7) 0.207(12) Uani 1 1 d .
O30 O 1.857(3) -0.025(2) 1.515(2) 0.179(17) Uani 0.50 1 d P
C90 C 1.832(4) 0.055(8) 1.463(5) 0.53(12) Uani 0.50 1 d P
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'
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
N2 Co1 N5 177.8(3) . .
N2 Co1 N3 82.7(3) . .
N5 Co1 N3 95.8(3) . .
N2 Co1 N1 82.8(3) . .
N5 Co1 N1 98.6(3) . .
N3 Co1 N1 165.5(3) . .
N2 Co1 N4 95.5(3) . .
N5 Co1 N4 82.8(3) . .
N3 Co1 N4 91.0(3) . .
N1 Co1 N4 90.3(3) . .
N2 Co1 N6 98.7(3) . .
N5 Co1 N6 82.9(3) . .
N3 Co1 N6 90.0(3) . .
N1 Co1 N6 92.3(3) . .
N4 Co1 N6 165.7(3) . .
O19 Cr2 O20 83.7(3) . .
O19 Cr2 O7 93.1(3) . .
O20 Cr2 O7 91.0(3) . .
O19 Cr2 O10 90.0(3) . .
O20 Cr2 O10 94.3(3) . .
O7 Cr2 O10 174.1(3) . .
O19 Cr2 O8 93.1(3) . .
O20 Cr2 O8 173.1(3) . .
O7 Cr2 O8 83.1(3) . .
O10 Cr2 O8 91.8(3) . .
O19 Cr2 O9 172.5(3) . .
O20 Cr2 O9 95.5(3) . .
O7 Cr2 O9 94.3(3) . .
O10 Cr2 O9 82.6(3) . .
O8 Cr2 O9 88.5(3) . .
O13 Cr1 O16 94.5(3) . .
O13 Cr1 O17 91.3(3) . .
O16 Cr1 O17 82.4(3) . .
O13 Cr1 O1 90.2(3) . .
O16 Cr1 O1 173.5(3) . .
O17 Cr1 O1 93.0(3) . .
O13 Cr1 O14 83.2(3) . .
O16 Cr1 O14 92.8(3) . .
O17 Cr1 O14 172.4(3) . .
O1 Cr1 O14 92.2(3) . .
O13 Cr1 O2 172.1(3) . .
O16 Cr1 O2 93.4(3) . .
O17 Cr1 O2 88.9(3) . .
O1 Cr1 O2 81.9(3) . .
O14 Cr1 O2 97.2(3) . .
O25 Mn1 O3 91.8(3) 2_757 .
O25 Mn1 O5 162.8(3) 2_757 .
O3 Mn1 O5 95.5(3) . .
O25 Mn1 O6 103.1(3) 2_757 .
O3 Mn1 O6 157.0(3) . .
O5 Mn1 O6 75.4(2) . .
O25 Mn1 O2W 85.6(3) 2_757 .
O3 Mn1 O2W 103.9(3) . .
O5 Mn1 O2W 77.5(3) . .
O6 Mn1 O2W 94.8(3) . .
O25 Mn1 O4 109.9(3) 2_757 .
O3 Mn1 O4 73.5(3) . .
O5 Mn1 O4 87.1(2) . .
O6 Mn1 O4 84.8(2) . .
O2W Mn1 O4 164.2(3) . .
O1W Mn2 O23 85.7(4) . 2_747
O1W Mn2 O22 100.2(3) . 1_655
O23 Mn2 O22 102.3(3) 2_747 1_655
O1W Mn2 O12 161.0(4) . .
O23 Mn2 O12 108.8(3) 2_747 .
O22 Mn2 O12 88.9(2) 1_655 .
O1W Mn2 O11 97.0(3) . .
O23 Mn2 O11 90.2(3) 2_747 .
O22 Mn2 O11 159.4(3) 1_655 .
O12 Mn2 O11 71.4(2) . .
O1W Mn2 O18 81.3(4) . 1_655
O23 Mn2 O18 164.7(3) 2_747 1_655
O22 Mn2 O18 72.3(2) 1_655 1_655
O12 Mn2 O18 85.7(3) . 1_655
O11 Mn2 O18 99.4(3) . 1_655
C1 O1 Cr1 113.6(6) . .
C4 O7 Cr2 113.5(6) . .
C11 O19 Cr2 113.8(6) . .
C3 O8 Cr2 112.2(5) . .
C6 O10 Cr2 113.7(6) . .
C34 N1 C30 119.2(8) . .
C34 N1 Co1 127.2(6) . .
C30 N1 Co1 113.6(6) . .
C44 N5 C40 123.2(8) . .
C44 N5 Co1 118.2(6) . .
C40 N5 Co1 118.3(6) . .
C5 O9 Cr2 111.4(6) . .
C10 O17 Cr1 115.0(6) . .
C20 N3 C24 118.2(8) . .
C20 N3 Co1 127.6(6) . .
C24 N3 Co1 114.2(6) . .
C12 O20 Cr2 112.1(6) . .
C3 O6 Mn1 112.3(6) . .
C35 N6 C39 119.7(8) . .
C35 N6 Co1 126.7(6) . .
C39 N6 Co1 113.5(6) . .
C1 O3 Mn1 117.4(6) . .
C5 O12 Mn2 115.5(6) . .
C7 O13 Cr1 113.7(7) . .
C49 N4 C45 118.9(8) . .
C49 N4 Co1 128.4(6) . .
C45 N4 Co1 112.7(6) . .
C6 O11 Mn2 115.6(6) . .
C4 O5 Mn1 113.1(6) . .
C42 C41 C40 119.0(9) . .
C42 C41 H41A 120.5 . .
C40 C41 H41A 120.5 . .
N5 C44 C43 120.1(8) . .
N5 C44 C45 112.3(8) . .
C43 C44 C45 127.6(8) . .
C25 N2 C29 123.0(8) . .
C25 N2 Co1 118.8(6) . .
C29 N2 Co1 118.0(6) . .
N2 C29 C28 119.6(8) . .
N2 C29 C30 112.8(8) . .
C28 C29 C30 127.5(8) . .
C46 C45 N4 120.5(8) . .
C46 C45 C44 125.8(8) . .
N4 C45 C44 113.7(8) . .
C2 O2 Cr1 112.1(6) . .
C2 O4 Mn1 111.4(7) . .
C9 O18 Mn2 114.4(6) . 1_455
C22 C23 C24 118.1(9) . .
C22 C23 H23A 121.0 . .
C24 C23 H23A 121.0 . .
N2 C25 C26 121.3(8) . .
N2 C25 C24 111.9(7) . .
C26 C25 C24 126.7(8) . .
N1 C30 C31 121.3(8) . .
N1 C30 C29 112.7(8) . .
C31 C30 C29 125.9(8) . .
O3 C1 O1 127.2(9) . .
O3 C1 C2 117.9(9) . .
O1 C1 C2 114.9(10) . .
N3 C20 C21 121.6(9) . .
N3 C20 H20A 119.2 . .
C21 C20 H20A 119.2 . .
O11 C6 O10 126.7(9) . .
O11 C6 C5 119.2(9) . .
O10 C6 C5 114.0(9) . .
N5 C40 C41 118.6(8) . .
N5 C40 C39 111.8(8) . .
C41 C40 C39 129.5(8) . .
O15 C7 O13 125.4(10) . .
O15 C7 C8 120.3(10) . .
O13 C7 C8 114.3(10) . .
N6 C35 C36 121.3(9) . .
N6 C35 H35A 119.3 . .
C36 C35 H35A 119.3 . .
C31 C32 C33 118.3(8) . .
C31 C32 H32A 120.9 . .
C33 C32 H32A 120.9 . .
O6 C3 O8 124.2(8) . .
O6 C3 C4 119.9(8) . .
O8 C3 C4 115.9(8) . .
C34 C33 C32 119.7(9) . .
C34 C33 H33A 120.2 . .
C32 C33 H33A 120.2 . .
C29 C28 C27 117.9(9) . .
C29 C28 H28 121.1 . .
C27 C28 H28 121.1 . .
C20 C21 C22 119.7(9) . .
C20 C21 H21A 120.2 . .
C22 C21 H21A 120.2 . .
C47 C46 C45 119.5(8) . .
C47 C46 H46A 120.3 . .
C45 C46 H46A 120.3 . .
C9 O16 Cr1 115.0(6) . .
C23 C22 C21 120.1(8) . .
C23 C22 H22A 119.9 . .
C21 C22 H22A 119.9 . .
O18 C9 O16 127.8(9) . .
O18 C9 C10 117.6(9) . .
O16 C9 C10 114.6(9) . .
N3 C24 C23 122.2(8) . .
N3 C24 C25 112.1(7) . .
C23 C24 C25 125.7(8) . .
N4 C49 C48 122.4(8) . .
N4 C49 H49A 118.8 . .
C48 C49 H49A 118.8 . .
C8 O14 Cr1 113.0(7) . .
C39 C38 C37 119.2(9) . .
C39 C38 H38A 120.4 . .
C37 C38 H38A 120.4 . .
O14 C8 O23 124.9(12) . .
O14 C8 C7 115.5(9) . .
O23 C8 C7 119.6(11) . .
C37 C36 C35 119.8(9) . .
C37 C36 H36A 120.1 . .
C35 C36 H36A 120.1 . .
O12 C5 O9 126.1(9) . .
O12 C5 C6 118.0(9) . .
O9 C5 C6 115.8(9) . .
N1 C34 C33 122.3(9) . .
N1 C34 H34A 118.9 . .
C33 C34 H34A 118.9 . .
N6 C39 C38 121.0(8) . .
N6 C39 C40 113.5(8) . .
C38 C39 C40 125.4(8) . .
C30 C31 C32 119.3(8) . .
C30 C31 H31A 120.4 . .
C32 C31 H31A 120.4 . .
O22 C10 O17 126.9(9) . .
O22 C10 C9 120.0(9) . .
O17 C10 C9 113.1(9) . .
O5 C4 O7 125.5(8) . .
O5 C4 C3 119.3(8) . .
O7 C4 C3 115.2(8) . .
C36 C37 C38 118.9(9) . .
C36 C37 H37A 120.5 . .
C38 C37 H37A 120.5 . .
O25 C12 O20 124.4(11) . .
O25 C12 C11 119.4(11) . .
O20 C12 C11 116.2(9) . .
C25 C26 C27 116.7(8) . .
C25 C26 H26A 121.6 . .
C27 C26 H26A 121.6 . .
C28 C27 C26 121.4(8) . .
C28 C27 H27A 119.3 . .
C26 C27 H27A 119.3 . .
O21 C11 O19 124.9(10) . .
O21 C11 C12 121.7(10) . .
O19 C11 C12 113.3(9) . .
C48 C47 C46 118.9(9) . .
C48 C47 H47A 120.6 . .
C46 C47 H47A 120.6 . .
O4 C2 O2 126.1(10) . .
O4 C2 C1 119.5(11) . .
O2 C2 C1 114.3(9) . .
C41 C42 C43 121.9(8) . .
C41 C42 H42A 119.1 . .
C43 C42 H42A 119.1 . .
C44 C43 C42 117.1(8) . .
C44 C43 H43A 121.5 . .
C42 C43 H43A 121.5 . .
C47 C48 C49 119.6(9) . .
C47 C48 H48A 120.2 . .
C49 C48 H48A 120.2 . .
C8 O23 Mn2 123.6(9) . 2_757
C10 O22 Mn2 115.5(6) . 1_455
C12 O25 Mn1 122.8(8) . 2_747
O30 C90 O6W 123(8) . 3_858
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 1.847(7) .
Co1 N5 1.859(7) .
Co1 N3 1.936(7) .
Co1 N1 1.945(7) .
Co1 N4 1.950(7) .
Co1 N6 1.950(8) .
Cr2 O19 1.966(7) .
Cr2 O20 1.969(7) .
Cr2 O7 1.973(7) .
Cr2 O10 1.975(7) .
Cr2 O8 1.992(6) .
Cr2 O9 1.996(7) .
Cr1 O13 1.957(7) .
Cr1 O16 1.972(8) .
Cr1 O17 1.977(6) .
Cr1 O1 1.981(7) .
Cr1 O14 1.982(8) .
Cr1 O2 2.020(7) .
Mn1 O25 2.209(9) 2_757
Mn1 O3 2.210(7) .
Mn1 O5 2.231(7) .
Mn1 O6 2.244(7) .
Mn1 O2W 2.255(9) .
Mn1 O4 2.365(9) .
Mn2 O1W 2.240(10) .
Mn2 O23 2.273(9) 2_747
Mn2 O22 2.289(7) 1_655
Mn2 O12 2.336(8) .
Mn2 O11 2.336(7) .
Mn2 O18 2.351(8) 1_655
O1 C1 1.283(12) .
O7 C4 1.293(11) .
O19 C11 1.285(12) .
O8 C3 1.297(11) .
O10 C6 1.286(12) .
N1 C34 1.327(11) .
N1 C30 1.378(11) .
O21 C11 1.210(12) .
N5 C44 1.345(11) .
N5 C40 1.351(11) .
O9 C5 1.286(12) .
O17 C10 1.296(11) .
N3 C20 1.338(11) .
N3 C24 1.371(11) .
O20 C12 1.274(14) .
O6 C3 1.238(11) .
N6 C35 1.330(12) .
N6 C39 1.369(11) .
O3 C1 1.240(13) .
O12 C5 1.253(12) .
O13 C7 1.274(12) .
N4 C49 1.316(11) .
N4 C45 1.384(11) .
O11 C6 1.234(12) .
O5 C4 1.235(11) .
C41 C42 1.369(13) .
C41 C40 1.398(12) .
C41 H41A 0.9300 .
C44 C43 1.393(12) .
C44 C45 1.456(13) .
N2 C25 1.336(11) .
N2 C29 1.352(11) .
C29 C28 1.398(12) .
C29 C30 1.451(12) .
C45 C46 1.380(12) .
O2 C2 1.291(14) .
O4 C2 1.239(13) .
O18 C9 1.226(12) .
O18 Mn2 2.351(8) 1_455
C23 C22 1.365(13) .
C23 C24 1.386(12) .
C23 H23A 0.9300 .
C25 C26 1.391(12) .
C25 C24 1.486(13) .
C30 C31 1.384(13) .
C1 C2 1.549(14) .
C20 C21 1.376(12) .
C20 H20A 0.9300 .
C6 C5 1.535(13) .
C40 C39 1.473(12) .
C7 O15 1.255(13) .
C7 C8 1.548(16) .
C35 C36 1.398(13) .
C35 H35A 0.9300 .
C32 C31 1.397(13) .
C32 C33 1.399(14) .
C32 H32A 0.9300 .
C3 C4 1.513(12) .
C33 C34 1.380(13) .
C33 H33A 0.9300 .
C28 C27 1.405(13) .
C28 H28 0.9300 .
C21 C22 1.376(14) .
C21 H21A 0.9300 .
C46 C47 1.378(13) .
C46 H46A 0.9300 .
O16 C9 1.278(12) .
C22 H22A 0.9300 .
C9 C10 1.559(13) .
C49 C48 1.375(13) .
C49 H49A 0.9300 .
O14 C8 1.257(14) .
C38 C39 1.374(13) .
C38 C37 1.407(13) .
C38 H38A 0.9300 .
C8 O23 1.258(13) .
C36 C37 1.358(13) .
C36 H36A 0.9300 .
C34 H34A 0.9300 .
C31 H31A 0.9300 .
C10 O22 1.219(12) .
C37 H37A 0.9300 .
C12 O25 1.255(13) .
C12 C11 1.546(15) .
C26 C27 1.414(13) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C47 C48 1.373(13) .
C47 H47A 0.9300 .
C42 C43 1.402(13) .
C42 H42A 0.9300 .
C43 H43A 0.9300 .
C48 H48A 0.9300 .
O23 Mn2 2.273(9) 2_757
O22 Mn2 2.289(7) 1_455
O25 Mn1 2.209(9) 2_747
O6W C90 1.39(18) 3_858
O30 C90 1.78(9) .
C90 O6W 1.39(18) 3_858
