#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:11:17 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179680 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/02/7000227.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_7000227
loop_
_publ_author_name
'Visinescu, Diana'
'Toma, Luminita Marilena'
'Lloret, Francesc'
'Fabelo, Oscar'
'Ruiz-Pérez, Catalina'
'Julve, Miguel'
_publ_section_title
;
 Unprecedented coexistence of cyano-bridged Mn4IIICrIII and Mn2IIICrIII
 heterobimetallic complexes in one single crystal
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              37
_journal_page_last               40
_journal_paper_doi               10.1039/b816412f
_journal_year                    2009
_chemical_formula_sum            'C120 H124 Cr2 Mn6 N24 O32'
_chemical_formula_weight         2848.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.469(6)
_cell_angle_beta                 91.732(9)
_cell_angle_gamma                102.871(5)
_cell_formula_units_Z            1
_cell_length_a                   14.9103(11)
_cell_length_b                   15.1115(7)
_cell_length_c                   15.2046(13)
_cell_measurement_temperature    293
_cell_volume                     3296.3(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30999
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         6.41
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         14403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.189
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0796P)²+2.4557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                9104
_reflns_number_total             14403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816412f.txt
_cod_data_source_block           compound1
_cod_database_code               7000227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7739(3) 0.0100(4) 0.2170(3) 0.0579(12) Uani 1 1 d . . .
H1A H 0.7208 -0.0201 0.2455 0.069 Uiso 1 1 calc R . .
H1B H 0.7534 0.0450 0.1750 0.069 Uiso 1 1 calc R . .
C2 C 0.7759(3) -0.1409(4) 0.1411(3) 0.0551(13) Uani 1 1 d . . .
C3 C 0.8131(3) -0.2109(3) 0.0916(3) 0.0518(11) Uani 1 1 d . . .
C4 C 0.9046(3) -0.1955(3) 0.0633(3) 0.0470(10) Uani 1 1 d . . .
C5 C 0.9331(3) -0.2680(3) 0.0140(3) 0.0555(12) Uani 1 1 d . . .
H5 H 0.9930 -0.2586 -0.0044 0.067 Uiso 1 1 calc R . .
C6 C 0.8742(4) -0.3542(4) -0.0085(3) 0.0634(13) Uani 1 1 d . . .
C7 C 0.7844(4) -0.3695(4) 0.0196(4) 0.0724(16) Uani 1 1 d . . .
H7 H 0.7450 -0.4274 0.0058 0.087 Uiso 1 1 calc R . .
C8 C 0.7551(4) -0.2991(4) 0.0674(4) 0.0671(15) Uani 1 1 d . . .
H8 H 0.6948 -0.3095 0.0845 0.081 Uiso 1 1 calc R . .
C9 C 0.9872(7) -0.4144(5) -0.0889(6) 0.128(3) Uani 1 1 d . . .
H9A H 0.9950 -0.4715 -0.1213 0.192 Uiso 1 1 calc R . .
H9B H 1.0327 -0.3941 -0.0398 0.192 Uiso 1 1 calc R . .
H9C H 0.9943 -0.3690 -0.1277 0.192 Uiso 1 1 calc R . .
C10 C 0.8433(3) 0.0720(4) 0.2854(3) 0.0578(12) Uani 1 1 d . . .
H10A H 0.8228 0.1274 0.3066 0.069 Uiso 1 1 calc R . .
H10B H 0.8511 0.0412 0.3357 0.069 Uiso 1 1 calc R . .
C11 C 0.9890(3) 0.1731(4) 0.2668(3) 0.0505(11) Uani 1 1 d . . .
C12 C 1.0775(3) 0.1990(3) 0.2348(3) 0.0466(10) Uani 1 1 d . . .
C13 C 1.1170(3) 0.1395(3) 0.1753(2) 0.0379(9) Uani 1 1 d . . .
C14 C 1.2061(3) 0.1711(3) 0.1498(3) 0.0409(9) Uani 1 1 d . . .
H14 H 1.2334 0.1321 0.1119 0.049 Uiso 1 1 calc R . .
C15 C 1.2543(3) 0.2609(3) 0.1809(3) 0.0548(12) Uani 1 1 d . . .
C16 C 1.2150(4) 0.3198(4) 0.2390(4) 0.0711(15) Uani 1 1 d . . .
H16 H 1.2475 0.3798 0.2596 0.085 Uiso 1 1 calc R . .
C17 C 1.1296(4) 0.2890(4) 0.2648(4) 0.0667(14) Uani 1 1 d . . .
H17 H 1.1041 0.3285 0.3038 0.080 Uiso 1 1 calc R . .
C18 C 1.3896(4) 0.2365(4) 0.1097(4) 0.0748(16) Uani 1 1 d . . .
H18A H 1.4499 0.2705 0.0996 0.112 Uiso 1 1 calc R . .
H18B H 1.3560 0.2107 0.0535 0.112 Uiso 1 1 calc R . .
H18C H 1.3951 0.1880 0.1423 0.112 Uiso 1 1 calc R . .
C19 C 0.9945(2) -0.0406(3) 0.3629(3) 0.0335(8) Uani 1 1 d . . .
C20 C 0.8606(3) -0.0048(3) 0.4995(2) 0.0342(8) Uani 1 1 d . . .
C21 C 1.0120(2) 0.1367(3) 0.4874(2) 0.0346(8) Uani 1 1 d . . .
C22 C 0.8219(4) 0.2626(5) 0.6433(5) 0.096(2) Uani 1 1 d . . .
H22A H 0.7991 0.3130 0.6746 0.115 Uiso 1 1 calc R . .
H22B H 0.7749 0.2064 0.6415 0.115 Uiso 1 1 calc R . .
C23 C 0.7784(3) 0.2523(3) 0.4873(4) 0.0592(14) Uani 1 1 d . . .
C24 C 0.7853(3) 0.2723(3) 0.3999(4) 0.0532(12) Uani 1 1 d . . .
C25 C 0.8655(3) 0.3280(3) 0.3714(3) 0.0455(10) Uani 1 1 d . . .
C26 C 0.8685(3) 0.3405(3) 0.2834(3) 0.0518(11) Uani 1 1 d . . .
H26 H 0.9206 0.3774 0.2645 0.062 Uiso 1 1 calc R . .
C27 C 0.7941(4) 0.2985(4) 0.2227(4) 0.0667(14) Uani 1 1 d . . .
C28 C 0.7152(3) 0.2437(4) 0.2500(5) 0.0765(18) Uani 1 1 d . . .
H28 H 0.6661 0.2148 0.2091 0.092 Uiso 1 1 calc R . .
C29 C 0.7106(3) 0.2331(4) 0.3364(5) 0.0685(15) Uani 1 1 d . . .
H29 H 0.6566 0.1988 0.3548 0.082 Uiso 1 1 calc R . .
C30 C 0.7379(7) 0.2695(7) 0.0711(6) 0.153(4) Uani 1 1 d . . .
H30A H 0.7562 0.2863 0.0147 0.230 Uiso 1 1 calc R . .
H30B H 0.6817 0.2879 0.0851 0.230 Uiso 1 1 calc R . .
H30C H 0.7282 0.2041 0.0679 0.230 Uiso 1 1 calc R . .
C31 C 0.9057(4) 0.2551(5) 0.6898(5) 0.0858(19) Uani 1 1 d . . .
H31A H 0.9156 0.1936 0.6740 0.103 Uiso 1 1 calc R . .
H31B H 0.9004 0.2667 0.7537 0.103 Uiso 1 1 calc R . .
C32 C 1.0549(4) 0.3621(4) 0.7187(4) 0.0584(13) Uani 1 1 d . . .
C33 C 1.1366(3) 0.4219(3) 0.6997(3) 0.0485(10) Uani 1 1 d . . .
C34 C 1.1541(3) 0.4426(3) 0.6125(3) 0.0428(9) Uani 1 1 d . . .
C35 C 1.2391(3) 0.4945(3) 0.5985(3) 0.0462(10) Uani 1 1 d . . .
H35 H 1.2509 0.5080 0.5417 0.055 Uiso 1 1 calc R . .
C36 C 1.3063(3) 0.5267(3) 0.6652(3) 0.0573(12) Uani 1 1 d . . .
C37 C 1.2913(4) 0.5099(4) 0.7520(4) 0.0657(14) Uani 1 1 d . . .
H37 H 1.3366 0.5334 0.7981 0.079 Uiso 1 1 calc R . .
C38 C 1.2070(4) 0.4572(4) 0.7665(3) 0.0651(14) Uani 1 1 d . . .
H38 H 1.1964 0.4445 0.8237 0.078 Uiso 1 1 calc R . .
C39 C 1.4600(4) 0.6139(6) 0.7097(5) 0.116(3) Uani 1 1 d . . .
H39A H 1.5129 0.6471 0.6843 0.174 Uiso 1 1 calc R . .
H39B H 1.4763 0.5648 0.7355 0.174 Uiso 1 1 calc R . .
H39C H 1.4395 0.6547 0.7551 0.174 Uiso 1 1 calc R . .
C40 C 0.2886(3) -0.0840(3) 0.2081(3) 0.0500(11) Uani 1 1 d . . .
H40A H 0.2430 -0.1412 0.1900 0.060 Uiso 1 1 calc R . .
H40B H 0.3058 -0.0568 0.1553 0.060 Uiso 1 1 calc R . .
C41 C 0.3947(3) -0.1774(3) 0.2319(3) 0.0433(10) Uani 1 1 d . . .
C42 C 0.4764(3) -0.1995(3) 0.2628(3) 0.0429(10) Uani 1 1 d . . .
C43 C 0.5459(2) -0.1354(3) 0.3208(2) 0.0351(8) Uani 1 1 d . . .
C44 C 0.6269(3) -0.1623(3) 0.3427(3) 0.0381(9) Uani 1 1 d . . .
H44 H 0.6729 -0.1215 0.3806 0.046 Uiso 1 1 calc R . .
C45 C 0.6393(3) -0.2486(3) 0.3087(3) 0.0484(10) Uani 1 1 d . . .
C46 C 0.5705(3) -0.3115(3) 0.2525(3) 0.0588(13) Uani 1 1 d . . .
H46 H 0.5787 -0.3697 0.2305 0.071 Uiso 1 1 calc R . .
C47 C 0.4919(3) -0.2867(3) 0.2306(3) 0.0559(12) Uani 1 1 d . . .
H47 H 0.4466 -0.3287 0.1929 0.067 Uiso 1 1 calc R . .
C48 C 0.7888(3) -0.2180(4) 0.3792(4) 0.0735(16) Uani 1 1 d . . .
H48A H 0.8384 -0.2481 0.3857 0.110 Uiso 1 1 calc R . .
H48B H 0.7679 -0.2001 0.4368 0.110 Uiso 1 1 calc R . .
H48C H 0.8100 -0.1644 0.3519 0.110 Uiso 1 1 calc R . .
C49 C 0.2499(3) -0.0198(3) 0.2723(3) 0.0511(12) Uani 1 1 d . . .
H49A H 0.2103 0.0096 0.2404 0.061 Uiso 1 1 calc R . .
H49B H 0.2135 -0.0533 0.3137 0.061 Uiso 1 1 calc R . .
C50 C 0.3153(3) 0.1289(4) 0.3552(3) 0.0475(11) Uani 1 1 d . . .
C51 C 0.3804(3) 0.1995(3) 0.4107(3) 0.0458(10) Uani 1 1 d . . .
C52 C 0.4672(3) 0.1879(3) 0.4423(3) 0.0398(9) Uani 1 1 d . . .
C53 C 0.5248(3) 0.2597(3) 0.5004(3) 0.0452(10) Uani 1 1 d . . .
H53 H 0.5816 0.2528 0.5216 0.054 Uiso 1 1 calc R . .
C54 C 0.4980(4) 0.3406(3) 0.5266(3) 0.0586(12) Uani 1 1 d . . .
C55 C 0.4120(4) 0.3522(4) 0.4970(4) 0.0751(16) Uani 1 1 d . . .
H55 H 0.3939 0.4067 0.5154 0.090 Uiso 1 1 calc R . .
C56 C 0.3561(4) 0.2830(4) 0.4414(4) 0.0682(14) Uani 1 1 d . . .
H56 H 0.2989 0.2907 0.4225 0.082 Uiso 1 1 calc R . .
C57 C 0.6371(6) 0.4099(5) 0.6118(5) 0.103(2) Uani 1 1 d . . .
H57A H 0.6660 0.4668 0.6489 0.154 Uiso 1 1 calc R . .
H57B H 0.6740 0.3993 0.5624 0.154 Uiso 1 1 calc R . .
H57C H 0.6316 0.3604 0.6458 0.154 Uiso 1 1 calc R . .
C58 C 0.5065(2) 0.0421(3) 0.1374(2) 0.0356(9) Uani 1 1 d . . .
C59 C 0.6388(3) 0.0013(3) 0.0020(2) 0.0407(9) Uani 1 1 d . . .
C60 C 0.4715(3) -0.1349(3) 0.0223(3) 0.0433(10) Uani 1 1 d . . .
Cr1 Cr 1.0000 0.0000 0.5000 0.02678(18) Uani 1 2 d S . .
Cr2 Cr 0.5000 0.0000 0.0000 0.0326(2) Uani 1 2 d S . .
Mn1 Mn 0.95292(4) -0.00771(4) 0.15675(4) 0.03819(16) Uani 1 1 d . . .
Mn2 Mn 0.96965(4) 0.34503(4) 0.54051(4) 0.04103(17) Uani 1 1 d . . .
Mn3 Mn 0.44127(4) 0.00559(4) 0.33675(4) 0.03257(15) Uani 1 1 d . . .
N1 N 0.8202(2) -0.0588(3) 0.1707(2) 0.0452(9) Uani 1 1 d . . .
N2 N 0.9314(2) 0.0953(3) 0.2427(2) 0.0440(8) Uani 1 1 d . . .
N3 N 0.9918(2) -0.0609(3) 0.2876(2) 0.0464(8) Uani 1 1 d . . .
N4 N 0.7851(2) -0.0003(3) 0.5004(2) 0.0519(9) Uani 1 1 d . . .
N5 N 1.0079(2) 0.2116(2) 0.4885(2) 0.0460(8) Uani 1 1 d . . .
N6 N 0.8419(3) 0.2790(3) 0.5511(3) 0.0551(10) Uani 1 1 d . . .
N7 N 0.9844(3) 0.3237(3) 0.6641(3) 0.0548(10) Uani 1 1 d . . .
N8 N 0.3702(2) -0.1016(2) 0.2532(2) 0.0379(8) Uani 1 1 d . . .
N9 N 0.3278(2) 0.0500(3) 0.3208(2) 0.0405(8) Uani 1 1 d . . .
N10 N 0.5025(2) 0.0600(2) 0.2130(2) 0.0445(8) Uani 1 1 d . . .
N11 N 0.7160(2) 0.0029(3) 0.0000(2) 0.0575(10) Uani 1 1 d . . .
N12 N 0.4544(3) -0.2103(3) 0.0323(3) 0.0659(11) Uani 1 1 d . . .
O1 O 0.96278(18) -0.1144(2) 0.07949(18) 0.0454(7) Uani 1 1 d . . .
O2 O 1.07522(17) 0.05370(19) 0.14583(17) 0.0401(6) Uani 1 1 d . . .
O4 O 0.8979(3) -0.4275(3) -0.0563(3) 0.0933(13) Uani 1 1 d . . .
O5 O 1.3415(2) 0.2966(2) 0.1598(3) 0.0670(9) Uani 1 1 d . . .
O6 O 0.93997(18) 0.36732(18) 0.42586(19) 0.0442(7) Uani 1 1 d . . .
O7 O 1.09109(18) 0.41511(19) 0.54423(18) 0.0439(7) Uani 1 1 d . . .
O8 O 0.8079(3) 0.3140(3) 0.1383(3) 0.0909(13) Uani 1 1 d . . .
O9 O 1.3871(2) 0.5764(3) 0.6412(3) 0.0782(11) Uani 1 1 d . . .
O11 O 0.53861(16) -0.05195(18) 0.35327(17) 0.0368(6) Uani 1 1 d . . .
O12 O 0.49658(17) 0.11212(18) 0.41937(17) 0.0368(6) Uani 1 1 d . . .
O13 O 0.7150(2) -0.2792(2) 0.3249(3) 0.0687(10) Uani 1 1 d . . .
O14 O 0.5518(3) 0.4143(3) 0.5809(3) 0.0842(12) Uani 1 1 d . . .
O1W O 0.9072(3) 0.0609(3) 0.0473(2) 0.0503(8) Uani 1 1 d . . .
O2W O 0.9222(3) 0.4805(2) 0.5989(3) 0.0609(9) Uani 1 1 d . . .
O3W O 0.3741(3) -0.0654(3) 0.4538(2) 0.0417(8) Uani 1 1 d . . .
O4W O 0.4506(6) 0.4743(4) 0.1127(5) 0.084(3) Uani 0.50 1 d P . .
O5W O 0.4141(5) 0.5935(4) 0.0002(6) 0.082(2) Uani 0.50 1 d P . .
H41 H 0.355(3) -0.225(3) 0.187(3) 0.042(11) Uiso 1 1 d . . .
H11W H 0.940(4) 0.080(3) 0.012(3) 0.055(15) Uiso 1 1 d . . .
H50 H 0.259(3) 0.141(3) 0.344(3) 0.062(14) Uiso 1 1 d . . .
H11 H 0.972(3) 0.216(4) 0.306(3) 0.066(15) Uiso 1 1 d . . .
H23 H 0.726(4) 0.218(4) 0.501(3) 0.074(16) Uiso 1 1 d . . .
H32W H 0.405(4) -0.063(3) 0.491(4) 0.052(17) Uiso 1 1 d . . .
H31W H 0.342(4) -0.042(4) 0.470(3) 0.048(18) Uiso 1 1 d . . .
H2 H 0.710(4) -0.160(3) 0.150(3) 0.069(15) Uiso 1 1 d . . .
H32 H 1.060(4) 0.349(4) 0.777(4) 0.096(19) Uiso 1 1 d . . .
H12W H 0.862(4) 0.036(4) 0.025(4) 0.073(18) Uiso 1 1 d . . .
H21W H 0.900(6) 0.498(3) 0.563(3) 0.094(19) Uiso 1 1 d . . .
H22W H 0.973(4) 0.523(4) 0.607(4) 0.098(18) 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'
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'
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'
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
N1 C1 C10 106.8(4) . . ?
N1 C2 C3 125.8(4) . . ?
C8 C3 C4 118.3(5) . . ?
C8 C3 C2 118.1(4) . . ?
C4 C3 C2 123.5(4) . . ?
O1 C4 C5 118.4(4) . . ?
O1 C4 C3 122.7(4) . . ?
C5 C4 C3 118.8(4) . . ?
C6 C5 C4 121.4(5) . . ?
O4 C6 C5 124.2(5) . . ?
O4 C6 C7 116.0(5) . . ?
C5 C6 C7 119.8(5) . . ?
C8 C7 C6 119.6(5) . . ?
C7 C8 C3 122.1(5) . . ?
N2 C10 C1 107.7(4) . . ?
N2 C11 C12 125.5(4) . . ?
C17 C12 C11 118.0(4) . . ?
C17 C12 C13 118.3(4) . . ?
C11 C12 C13 123.7(4) . . ?
O2 C13 C14 117.8(4) . . ?
O2 C13 C12 122.9(4) . . ?
C14 C13 C12 119.2(4) . . ?
C15 C14 C13 120.2(4) . . ?
O5 C15 C14 123.7(4) . . ?
O5 C15 C16 115.6(4) . . ?
C14 C15 C16 120.6(4) . . ?
C17 C16 C15 119.3(5) . . ?
C16 C17 C12 122.4(5) . . ?
N3 C19 Cr1 178.5(4) . . ?
N4 C20 Cr1 174.8(4) . . ?
N5 C21 Cr1 169.8(3) . . ?
C31 C22 N6 109.3(5) . . ?
N6 C23 C24 126.2(4) . . ?
C23 C24 C29 118.9(5) . . ?
C23 C24 C25 123.0(4) . . ?
C29 C24 C25 118.0(5) . . ?
O6 C25 C26 117.9(4) . . ?
O6 C25 C24 122.6(4) . . ?
C26 C25 C24 119.4(4) . . ?
C25 C26 C27 120.6(5) . . ?
O8 C27 C26 114.1(5) . . ?
O8 C27 C28 125.4(5) . . ?
C26 C27 C28 120.5(6) . . ?
C29 C28 C27 119.4(5) . . ?
C28 C29 C24 122.1(5) . . ?
C22 C31 N7 108.6(5) . . ?
N7 C32 C33 126.8(5) . . ?
C38 C33 C32 119.6(4) . . ?
C38 C33 C34 117.4(4) . . ?
C32 C33 C34 122.8(4) . . ?
O7 C34 C35 118.5(4) . . ?
O7 C34 C33 122.8(4) . . ?
C35 C34 C33 118.7(4) . . ?
C36 C35 C34 122.0(4) . . ?
C35 C36 O9 115.4(4) . . ?
C35 C36 C37 121.2(5) . . ?
O9 C36 C37 123.4(5) . . ?
C38 C37 C36 117.2(5) . . ?
C37 C38 C33 123.4(5) . . ?
N8 C40 C49 107.8(3) . . ?
N8 C41 C42 126.7(4) . . ?
C47 C42 C41 118.3(4) . . ?
C47 C42 C43 118.7(4) . . ?
C41 C42 C43 122.8(4) . . ?
O11 C43 C44 118.4(3) . . ?
O11 C43 C42 123.3(4) . . ?
C44 C43 C42 118.2(4) . . ?
C45 C44 C43 120.9(4) . . ?
O13 C45 C44 124.8(4) . . ?
O13 C45 C46 114.6(4) . . ?
C44 C45 C46 120.6(4) . . ?
C47 C46 C45 119.3(4) . . ?
C46 C47 C42 122.2(4) . . ?
N9 C49 C40 107.9(3) . . ?
N9 C50 C51 126.2(4) . . ?
C56 C51 C50 119.0(4) . . ?
C56 C51 C52 117.8(4) . . ?
C50 C51 C52 123.1(4) . . ?
O12 C52 C53 117.7(4) . . ?
O12 C52 C51 123.2(4) . . ?
C53 C52 C51 119.1(4) . . ?
C54 C53 C52 120.4(4) . . ?
O14 C54 C53 123.5(5) . . ?
O14 C54 C55 115.5(5) . . ?
C53 C54 C55 121.0(5) . . ?
C56 C55 C54 118.7(5) . . ?
C55 C56 C51 123.0(5) . . ?
N10 C58 Cr2 173.9(3) . . ?
N11 C59 Cr2 177.4(3) . . ?
N12 C60 Cr2 178.0(4) . . ?
C20 Cr1 C20 180.0 2_756 . ?
C20 Cr1 C21 84.23(15) 2_756 2_756 ?
C20 Cr1 C21 95.77(15) . 2_756 ?
C20 Cr1 C21 95.77(15) 2_756 . ?
C20 Cr1 C21 84.23(15) . . ?
C21 Cr1 C21 180.0(2) 2_756 . ?
C20 Cr1 C19 92.79(14) 2_756 2_756 ?
C20 Cr1 C19 87.21(14) . 2_756 ?
C21 Cr1 C19 92.54(15) 2_756 2_756 ?
C21 Cr1 C19 87.46(15) . 2_756 ?
C20 Cr1 C19 87.21(14) 2_756 . ?
C20 Cr1 C19 92.79(14) . . ?
C21 Cr1 C19 87.46(15) 2_756 . ?
C21 Cr1 C19 92.54(15) . . ?
C19 Cr1 C19 180.0 2_756 . ?
C59 Cr2 C59 180.0(2) . 2_655 ?
C59 Cr2 C60 89.74(17) . . ?
C59 Cr2 C60 90.26(17) 2_655 . ?
C59 Cr2 C60 90.26(17) . 2_655 ?
C59 Cr2 C60 89.74(17) 2_655 2_655 ?
C60 Cr2 C60 180.0(3) . 2_655 ?
C59 Cr2 C58 87.91(14) . 2_655 ?
C59 Cr2 C58 92.09(14) 2_655 2_655 ?
C60 Cr2 C58 91.30(15) . 2_655 ?
C60 Cr2 C58 88.70(15) 2_655 2_655 ?
C59 Cr2 C58 92.09(14) . . ?
C59 Cr2 C58 87.91(14) 2_655 . ?
C60 Cr2 C58 88.70(15) . . ?
C60 Cr2 C58 91.30(15) 2_655 . ?
C58 Cr2 C58 180.00(6) 2_655 . ?
O2 Mn1 O1 93.60(12) . . ?
O2 Mn1 N2 92.12(14) . . ?
O1 Mn1 N2 173.85(13) . . ?
O2 Mn1 N1 173.51(15) . . ?
O1 Mn1 N1 92.07(14) . . ?
N2 Mn1 N1 82.35(16) . . ?
O2 Mn1 O1W 89.23(13) . . ?
O1 Mn1 O1W 94.44(13) . . ?
N2 Mn1 O1W 87.90(13) . . ?
N1 Mn1 O1W 87.18(14) . . ?
O2 Mn1 N3 92.72(12) . . ?
O1 Mn1 N3 94.87(13) . . ?
N2 Mn1 N3 82.58(13) . . ?
N1 Mn1 N3 89.94(13) . . ?
O1W Mn1 N3 170.35(13) . . ?
O7 Mn2 O6 93.40(12) . . ?
O7 Mn2 N7 92.36(15) . . ?
O6 Mn2 N7 172.50(15) . . ?
O7 Mn2 N6 173.22(16) . . ?
O6 Mn2 N6 91.41(15) . . ?
N7 Mn2 N6 82.47(18) . . ?
O7 Mn2 N5 93.86(13) . . ?
O6 Mn2 N5 93.42(13) . . ?
N7 Mn2 N5 90.97(15) . . ?
N6 Mn2 N5 90.62(14) . . ?
O7 Mn2 O2W 89.03(14) . . ?
O6 Mn2 O2W 87.88(15) . . ?
N7 Mn2 O2W 87.43(17) . . ?
N6 Mn2 O2W 86.38(15) . . ?
N5 Mn2 O2W 176.75(13) . . ?
O11 Mn3 O12 93.35(11) . . ?
O11 Mn3 N9 172.27(13) . . ?
O12 Mn3 N9 92.02(14) . . ?
O11 Mn3 N8 92.61(13) . . ?
O12 Mn3 N8 173.53(13) . . ?
N9 Mn3 N8 81.81(15) . . ?
O11 Mn3 N10 91.97(12) . . ?
O12 Mn3 N10 96.05(12) . . ?
N9 Mn3 N10 93.00(13) . . ?
N8 Mn3 N10 86.26(12) . . ?
O11 Mn3 O3W 86.40(13) . . ?
O12 Mn3 O3W 89.88(11) . . ?
N9 Mn3 O3W 88.05(14) . . ?
N8 Mn3 O3W 87.97(12) . . ?
N10 Mn3 O3W 173.93(13) . . ?
C2 N1 C1 121.5(4) . . ?
C2 N1 Mn1 125.5(3) . . ?
C1 N1 Mn1 113.0(3) . . ?
C11 N2 C10 121.3(4) . . ?
C11 N2 Mn1 125.7(3) . . ?
C10 N2 Mn1 112.8(3) . . ?
C19 N3 Mn1 139.7(3) . . ?
C21 N5 Mn2 156.4(3) . . ?
C23 N6 C22 120.7(4) . . ?
C23 N6 Mn2 125.9(3) . . ?
C22 N6 Mn2 113.4(4) . . ?
C32 N7 C31 121.6(4) . . ?
C32 N7 Mn2 125.2(3) . . ?
C31 N7 Mn2 113.1(4) . . ?
C41 N8 C40 120.8(4) . . ?
C41 N8 Mn3 125.1(3) . . ?
C40 N8 Mn3 113.7(3) . . ?
C50 N9 C49 119.6(4) . . ?
C50 N9 Mn3 125.7(3) . . ?
C49 N9 Mn3 114.3(3) . . ?
C58 N10 Mn3 144.1(3) . . ?
C4 O1 Mn1 129.0(3) . . ?
C13 O2 Mn1 129.2(3) . . ?
C6 O4 C9 118.0(5) . . ?
C15 O5 C18 118.2(4) . . ?
C25 O6 Mn2 129.0(3) . . ?
C34 O7 Mn2 129.4(3) . . ?
C27 O8 C30 117.9(6) . . ?
C36 O9 C39 117.7(5) . . ?
C43 O11 Mn3 129.3(2) . . ?
C52 O12 Mn3 129.1(2) . . ?
C45 O13 C48 117.7(4) . . ?
C54 O14 C57 119.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.478(6) . ?
C1 C10 1.498(7) . ?
C2 N1 1.276(6) . ?
C2 C3 1.431(7) . ?
C3 C8 1.409(7) . ?
C3 C4 1.423(6) . ?
C4 O1 1.319(5) . ?
C4 C5 1.389(7) . ?
C5 C6 1.388(7) . ?
C6 O4 1.353(7) . ?
C6 C7 1.398(8) . ?
C7 C8 1.359(8) . ?
C9 O4 1.417(9) . ?
C10 N2 1.477(5) . ?
C11 N2 1.287(6) . ?
C11 C12 1.413(6) . ?
C12 C17 1.409(7) . ?
C12 C13 1.415(6) . ?
C13 O2 1.312(5) . ?
C13 C14 1.396(5) . ?
C14 C15 1.392(6) . ?
C15 O5 1.358(6) . ?
C15 C16 1.396(7) . ?
C16 C17 1.346(7) . ?
C18 O5 1.428(6) . ?
C19 N3 1.137(5) . ?
C19 Cr1 2.078(4) . ?
C20 N4 1.144(5) . ?
C20 Cr1 2.063(4) . ?
C21 N5 1.144(5) . ?
C21 Cr1 2.072(4) . ?
C22 C31 1.451(9) . ?
C22 N6 1.487(7) . ?
C23 N6 1.288(7) . ?
C23 C24 1.408(7) . ?
C24 C29 1.413(7) . ?
C24 C25 1.419(6) . ?
C25 O6 1.334(5) . ?
C25 C26 1.379(6) . ?
C26 C27 1.392(6) . ?
C27 O8 1.352(7) . ?
C27 C28 1.393(8) . ?
C28 C29 1.348(8) . ?
C30 O8 1.418(7) . ?
C31 N7 1.486(6) . ?
C32 N7 1.290(6) . ?
C32 C33 1.411(7) . ?
C33 C38 1.395(7) . ?
C33 C34 1.425(6) . ?
C34 O7 1.332(5) . ?
C34 C35 1.374(6) . ?
C35 C36 1.358(6) . ?
C36 O9 1.362(6) . ?
C36 C37 1.395(7) . ?
C37 C38 1.372(7) . ?
C39 O9 1.439(6) . ?
C40 N8 1.473(5) . ?
C40 C49 1.494(7) . ?
C41 N8 1.278(6) . ?
C41 C42 1.418(6) . ?
C42 C47 1.408(6) . ?
C42 C43 1.427(5) . ?
C43 O11 1.314(5) . ?
C43 C44 1.403(5) . ?
C44 C45 1.385(6) . ?
C45 O13 1.341(5) . ?
C45 C46 1.400(6) . ?
C46 C47 1.355(7) . ?
C48 O13 1.419(6) . ?
C49 N9 1.477(5) . ?
C50 N9 1.285(6) . ?
C50 C51 1.419(6) . ?
C51 C56 1.408(7) . ?
C51 C52 1.423(6) . ?
C52 O12 1.319(5) . ?
C52 C53 1.398(6) . ?
C53 C54 1.377(6) . ?
C54 O14 1.362(6) . ?
C54 C55 1.402(7) . ?
C55 C56 1.346(8) . ?
C57 O14 1.362(8) . ?
C58 N10 1.147(5) . ?
C58 Cr2 2.086(4) . ?
C59 N11 1.148(5) . ?
C59 Cr2 2.064(4) . ?
C60 N12 1.144(6) . ?
C60 Cr2 2.069(5) . ?
Cr1 C20 2.063(4) 2_756 ?
Cr1 C21 2.072(4) 2_756 ?
Cr1 C19 2.078(4) 2_756 ?
Cr2 C59 2.064(4) 2_655 ?
Cr2 C60 2.069(5) 2_655 ?
Cr2 C58 2.086(4) 2_655 ?
Mn1 O2 1.877(3) . ?
Mn1 O1 1.887(3) . ?
Mn1 N2 1.970(4) . ?
Mn1 N1 1.988(3) . ?
Mn1 O1W 2.250(3) . ?
Mn1 N3 2.356(3) . ?
Mn2 O7 1.878(3) . ?
Mn2 O6 1.882(3) . ?
Mn2 N7 1.967(4) . ?
Mn2 N6 1.967(4) . ?
Mn2 N5 2.255(4) . ?
Mn2 O2W 2.371(4) . ?
Mn3 O11 1.879(3) . ?
Mn3 O12 1.897(3) . ?
Mn3 N9 1.976(3) . ?
Mn3 N8 1.976(3) . ?
Mn3 N10 2.297(3) . ?
Mn3 O3W 2.348(3) . ?
