#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:22:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330663.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_4330663
loop_
_publ_author_name
'Veronika Hoeke'
'Maik Heidemeier'
'Erich Krickemeyer'
'Anja Stammler'
'Hartmut Bögge'
'Jürgen Schnack'
'Andrei Postnikov'
'Thorsten Glaser'
_publ_contact_author_address
;     Fakultät f. Chemie
      Universität Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       thorsten.glaser@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Prof. Dr. T. Glaser'
_publ_contact_author_phone       '49 521 106 6105'
_publ_section_title
;
 Environmental Influence on the Single-Molecule Magnet Behavior of
 [MnIII6CrIII]3+: Molecular Symmetry versus Solid-State Effects
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10929
_journal_page_last               10954
_journal_paper_doi               10.1021/ic301406j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C161 H244 Cr2 Mn6 N24 O27'
_chemical_formula_weight         3381.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 95.5600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.2564(13)
_cell_length_b                   19.1091(8)
_cell_length_c                   31.0489(13)
_cell_measurement_reflns_used    7393
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.29
_cell_volume                     17867.2(13)
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS SMART 1K'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            85274
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.9319
_exptl_absorpt_correction_T_min  0.8901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       rhombs
_exptl_crystal_F_000             7168
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.982
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.088
_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     1061
_refine_ls_number_reflns         17509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0920P)²+54.8029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1757
_reflns_number_gt                13280
_reflns_number_total             17509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301406j_si_002_2.cif
_cod_data_source_block           gl1585
_cod_database_code               4330663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.2500 1.2500 0.0000 0.01797(16) Uani 1 2 d S . .
Mn2 Mn 0.230439(17) 0.97738(3) 0.032674(16) 0.02381(13) Uani 1 1 d . . .
Mn1 Mn 0.092228(18) 1.24337(3) 0.066797(16) 0.02485(13) Uani 1 1 d . . .
Mn3 Mn 0.138676(16) 1.16690(3) -0.136408(16) 0.02228(13) Uani 1 1 d . . .
N42 N 0.25113(10) 1.08194(16) 0.01268(10) 0.0291(7) Uani 1 1 d . . .
N43 N 0.18234(10) 1.22353(16) -0.08540(10) 0.0293(7) Uani 1 1 d . . .
N41 N 0.16351(10) 1.24883(15) 0.05397(10) 0.0289(7) Uani 1 1 d . . .
Cr2 Cr 0.0000 1.09574(5) -0.2500 0.0333(2) Uani 1 2 d S . .
O11 O 0.07621(8) 1.19822(12) 0.01339(8) 0.0273(5) Uani 1 1 d . . .
O12 O 0.08208(8) 1.33447(12) 0.04628(8) 0.0286(5) Uani 1 1 d . . .
O21 O 0.17242(8) 1.00671(13) 0.04186(7) 0.0268(5) Uani 1 1 d . . .
O22 O 0.25348(8) 0.98962(13) 0.09013(8) 0.0311(6) Uani 1 1 d . . .
O31 O 0.13829(8) 1.08594(13) -0.10071(7) 0.0272(5) Uani 1 1 d . . .
O32 O 0.18785(8) 1.13997(13) -0.16438(7) 0.0284(5) Uani 1 1 d . . .
N11 N 0.09735(10) 1.15015(16) 0.09340(9) 0.0285(7) Uani 1 1 d . . .
N12 N 0.09473(10) 1.27513(16) 0.12814(10) 0.0295(7) Uani 1 1 d . . .
N21 N 0.20696(10) 0.94789(15) -0.02564(9) 0.0258(6) Uani 1 1 d . . .
N22 N 0.28264(10) 0.91988(15) 0.01994(9) 0.0265(6) Uani 1 1 d . . .
N31 N 0.08483(9) 1.20061(16) -0.11181(9) 0.0260(6) Uani 1 1 d . . .
N32 N 0.12493(10) 1.24568(15) -0.17733(9) 0.0259(6) Uani 1 1 d . . .
C1 C 0.09747(11) 1.14387(18) 0.00016(11) 0.0230(7) Uani 1 1 d . . .
C2 C 0.11851(11) 1.09448(18) 0.02944(11) 0.0242(7) Uani 1 1 d . . .
C3 C 0.14781(11) 1.04413(17) 0.01356(11) 0.0226(7) Uani 1 1 d . . .
C4 C 0.15073(11) 1.03664(17) -0.03183(11) 0.0226(7) Uani 1 1 d . . .
C5 C 0.12899(11) 1.08695(17) -0.06032(11) 0.0222(7) Uani 1 1 d . . .
C6 C 0.09997(11) 1.13706(18) -0.04525(11) 0.0239(7) Uani 1 1 d . . .
C11 C 0.10911(12) 1.09340(18) 0.07466(12) 0.0274(7) Uani 1 1 d . . .
C12 C 0.10989(15) 1.0250(2) 0.09890(13) 0.0382(9) Uani 1 1 d . . .
H12A H 0.0822 1.0198 0.1126 0.057 Uiso 1 1 calc R . .
H12B H 0.1352 1.0245 0.1212 0.057 Uiso 1 1 calc R . .
H12C H 0.1128 0.9863 0.0787 0.057 Uiso 1 1 calc R . .
C13 C 0.08336(15) 1.1515(2) 0.13779(12) 0.0373(9) Uani 1 1 d . . .
H13A H 0.0942 1.1091 0.1538 0.045 Uiso 1 1 calc R . .
H13B H 0.0506 1.1526 0.1366 0.045 Uiso 1 1 calc R . .
C14 C 0.10296(15) 1.2170(2) 0.16055(12) 0.0377(9) Uani 1 1 d . . .
C15 C 0.15318(16) 1.2093(2) 0.17019(14) 0.0473(11) Uani 1 1 d . . .
H15A H 0.1666 1.2014 0.1431 0.071 Uiso 1 1 calc R . .
H15B H 0.1597 1.1695 0.1897 0.071 Uiso 1 1 calc R . .
H15C H 0.1655 1.2522 0.1840 0.071 Uiso 1 1 calc R . .
C16 C 0.0799(2) 1.2286(3) 0.20169(14) 0.0579(14) Uani 1 1 d . . .
H16A H 0.0949 1.2664 0.2187 0.087 Uiso 1 1 calc R . .
H16B H 0.0813 1.1855 0.2189 0.087 Uiso 1 1 calc R . .
H16C H 0.0488 1.2414 0.1938 0.087 Uiso 1 1 calc R . .
C17 C 0.08689(12) 1.3379(2) 0.13970(12) 0.0313(8) Uani 1 1 d . . .
H17A H 0.0844 1.3453 0.1696 0.038 Uiso 1 1 calc R . .
C21 C 0.17373(11) 0.97768(18) -0.04873(11) 0.0250(7) Uani 1 1 d . . .
C22 C 0.15655(14) 0.9463(2) -0.09183(12) 0.0358(9) Uani 1 1 d . . .
H22A H 0.1528 0.8956 -0.0886 0.054 Uiso 1 1 calc R . .
H22B H 0.1778 0.9553 -0.1131 0.054 Uiso 1 1 calc R . .
H22C H 0.1279 0.9674 -0.1018 0.054 Uiso 1 1 calc R . .
C23 C 0.22940(13) 0.88422(19) -0.03912(12) 0.0311(8) Uani 1 1 d . . .
H23A H 0.2241 0.8783 -0.0709 0.037 Uiso 1 1 calc R . .
H23B H 0.2176 0.8426 -0.0251 0.037 Uiso 1 1 calc R . .
C24 C 0.27930(13) 0.89178(19) -0.02555(12) 0.0313(8) Uani 1 1 d . . .
C25 C 0.29926(14) 0.9465(2) -0.05407(12) 0.0381(9) Uani 1 1 d . . .
H25A H 0.2835 0.9910 -0.0521 0.057 Uiso 1 1 calc R . .
H25B H 0.2963 0.9304 -0.0842 0.057 Uiso 1 1 calc R . .
H25C H 0.3307 0.9531 -0.0442 0.057 Uiso 1 1 calc R . .
C26 C 0.30188(16) 0.8205(2) -0.02943(15) 0.0471(11) Uani 1 1 d . . .
H26A H 0.2918 0.7883 -0.0079 0.071 Uiso 1 1 calc R . .
H26B H 0.3342 0.8263 -0.0244 0.071 Uiso 1 1 calc R . .
H26C H 0.2941 0.8015 -0.0585 0.071 Uiso 1 1 calc R . .
C27 C 0.31521(12) 0.90326(19) 0.04800(12) 0.0295(8) Uani 1 1 d . . .
H27A H 0.3360 0.8703 0.0391 0.035 Uiso 1 1 calc R . .
C31 C 0.07212(11) 1.18194(18) -0.07476(11) 0.0252(7) Uani 1 1 d . . .
C32 C 0.02597(12) 1.2015(2) -0.06384(13) 0.0349(9) Uani 1 1 d . . .
H32A H 0.0045 1.1931 -0.0890 0.052 Uiso 1 1 calc R . .
H32B H 0.0254 1.2512 -0.0559 0.052 Uiso 1 1 calc R . .
H32C H 0.0181 1.1730 -0.0395 0.052 Uiso 1 1 calc R . .
C33 C 0.05680(12) 1.2429(2) -0.14308(12) 0.0314(8) Uani 1 1 d . . .
H33A H 0.0356 1.2710 -0.1279 0.038 Uiso 1 1 calc R . .
H33B H 0.0396 1.2120 -0.1641 0.038 Uiso 1 1 calc R . .
C34 C 0.08695(12) 1.2912(2) -0.16668(12) 0.0304(8) Uani 1 1 d . . .
C35 C 0.10613(14) 1.3483(2) -0.13641(13) 0.0378(9) Uani 1 1 d . . .
H35A H 0.1226 1.3270 -0.1110 0.057 Uiso 1 1 calc R . .
H35B H 0.0820 1.3771 -0.1271 0.057 Uiso 1 1 calc R . .
H35C H 0.1262 1.3778 -0.1515 0.057 Uiso 1 1 calc R . .
C36 C 0.06039(14) 1.3221(2) -0.20682(13) 0.0395(10) Uani 1 1 d . . .
H36A H 0.0774 1.3601 -0.2185 0.059 Uiso 1 1 calc R . .
H36B H 0.0321 1.3404 -0.1988 0.059 Uiso 1 1 calc R . .
H36C H 0.0547 1.2855 -0.2288 0.059 Uiso 1 1 calc R . .
C37 C 0.14380(12) 1.25438(19) -0.21237(11) 0.0291(8) Uani 1 1 d . . .
H37A H 0.1302 1.2868 -0.2327 0.035 Uiso 1 1 calc R . .
C41 C 0.19491(11) 1.25065(17) 0.03595(11) 0.0242(7) Uani 1 1 d . . .
C42 C 0.25262(11) 1.14158(18) 0.00782(10) 0.0233(7) Uani 1 1 d . . .
C43 C 0.20686(11) 1.23544(17) -0.05559(11) 0.0230(7) Uani 1 1 d . . .
C101 C 0.08099(11) 1.39507(19) 0.06685(11) 0.0262(7) Uani 1 1 d . . .
C102 C 0.08143(12) 1.39844(19) 0.11219(12) 0.0286(8) Uani 1 1 d . . .
C103 C 0.07862(12) 1.4642(2) 0.13293(12) 0.0329(8) Uani 1 1 d . . .
H10B H 0.0778 1.4655 0.1634 0.039 Uiso 1 1 calc R . .
C104 C 0.07706(11) 1.52573(19) 0.11048(12) 0.0302(8) Uani 1 1 d . A .
C105 C 0.07735(11) 1.52099(19) 0.06531(12) 0.0297(8) Uani 1 1 d . . .
H10A H 0.0762 1.5634 0.0493 0.036 Uiso 1 1 calc R . .
C106 C 0.07918(11) 1.45841(19) 0.04236(11) 0.0270(7) Uani 1 1 d . . .
C110 C 0.08049(13) 1.4564(2) -0.00681(12) 0.0318(8) Uani 1 1 d . . .
C111 C 0.12490(13) 1.4243(2) -0.01790(13) 0.0383(9) Uani 1 1 d . . .
H11A H 0.1497 1.4504 -0.0029 0.057 Uiso 1 1 calc R . .
H11B H 0.1267 1.4269 -0.0492 0.057 Uiso 1 1 calc R . .
H11C H 0.1265 1.3753 -0.0086 0.057 Uiso 1 1 calc R . .
C112 C 0.04167(14) 1.4132(2) -0.02864(13) 0.0402(9) Uani 1 1 d . . .
H11D H 0.0135 1.4340 -0.0220 0.060 Uiso 1 1 calc R . .
H11E H 0.0436 1.3651 -0.0178 0.060 Uiso 1 1 calc R . .
H11F H 0.0431 1.4131 -0.0600 0.060 Uiso 1 1 calc R . .
C113 C 0.07663(16) 1.5299(2) -0.02634(14) 0.0448(10) Uani 1 1 d . . .
H11G H 0.0484 1.5510 -0.0200 0.067 Uiso 1 1 calc R . .
H11H H 0.0776 1.5269 -0.0577 0.067 Uiso 1 1 calc R . .
H11I H 0.1013 1.5588 -0.0137 0.067 Uiso 1 1 calc R . .
C120 C 0.07695(13) 1.5971(2) 0.13331(13) 0.0341(9) Uani 1 1 d . . .
C121 C 0.0396(3) 1.6410(5) 0.1166(3) 0.053(3) Uani 0.562(10) 1 d P A 1
H12D H 0.0406 1.6481 0.0854 0.080 Uiso 0.562(10) 1 calc PR A 1
H12E H 0.0414 1.6863 0.1313 0.080 Uiso 0.562(10) 1 calc PR A 1
H12F H 0.0116 1.6178 0.1217 0.080 Uiso 0.562(10) 1 calc PR A 1
C122 C 0.1215(3) 1.6318(5) 0.1300(4) 0.054(3) Uani 0.562(10) 1 d P A 1
H12G H 0.1261 1.6382 0.0994 0.081 Uiso 0.562(10) 1 calc PR A 1
H12H H 0.1451 1.6022 0.1440 0.081 Uiso 0.562(10) 1 calc PR A 1
H12I H 0.1220 1.6774 0.1444 0.081 Uiso 0.562(10) 1 calc PR A 1
C123 C 0.0733(4) 1.5889(4) 0.1842(3) 0.055(3) Uani 0.562(10) 1 d P A 1
H12J H 0.0772 1.6347 0.1982 0.082 Uiso 0.562(10) 1 calc PR A 1
H12K H 0.0964 1.5568 0.1965 0.082 Uiso 0.562(10) 1 calc PR A 1
H12L H 0.0440 1.5700 0.1889 0.082 Uiso 0.562(10) 1 calc PR A 1
C11B C 0.0695(5) 1.6603(5) 0.0973(4) 0.058(4) Uani 0.438(10) 1 d P A 2
H11J H 0.0423 1.6515 0.0784 0.087 Uiso 0.438(10) 1 calc PR A 2
H11K H 0.0949 1.6620 0.0800 0.087 Uiso 0.438(10) 1 calc PR A 2
H11L H 0.0669 1.7052 0.1122 0.087 Uiso 0.438(10) 1 calc PR A 2
C12B C 0.1190(4) 1.6101(7) 0.1594(5) 0.058(4) Uani 0.438(10) 1 d P A 2
H12P H 0.1432 1.6108 0.1407 0.087 Uiso 0.438(10) 1 calc PR A 2
H12Q H 0.1243 1.5730 0.1811 0.087 Uiso 0.438(10) 1 calc PR A 2
H12R H 0.1176 1.6554 0.1741 0.087 Uiso 0.438(10) 1 calc PR A 2
C13B C 0.0370(4) 1.6025(5) 0.1570(4) 0.053(4) Uani 0.438(10) 1 d P A 2
H13C H 0.0104 1.6009 0.1363 0.079 Uiso 0.438(10) 1 calc PR A 2
H13D H 0.0377 1.6469 0.1729 0.079 Uiso 0.438(10) 1 calc PR A 2
H13E H 0.0365 1.5635 0.1773 0.079 Uiso 0.438(10) 1 calc PR A 2
C201 C 0.29290(12) 0.97473(18) 0.11007(11) 0.0274(7) Uani 1 1 d . . .
C202 C 0.32319(12) 0.92988(19) 0.09156(11) 0.0286(8) Uani 1 1 d . . .
C203 C 0.36317(13) 0.9100(2) 0.11550(12) 0.0322(8) Uani 1 1 d . . .
H20B H 0.3825 0.8784 0.1030 0.039 Uiso 1 1 calc R . .
C204 C 0.37495(13) 0.9351(2) 0.15638(12) 0.0344(9) Uani 1 1 d . B .
C205 C 0.34502(13) 0.9820(2) 0.17339(12) 0.0330(8) Uani 1 1 d . . .
H20A H 0.3530 1.0005 0.2015 0.040 Uiso 1 1 calc R . .
C206 C 0.30488(12) 1.00314(19) 0.15205(11) 0.0289(8) Uani 1 1 d . . .
C210 C 0.27352(13) 1.0544(2) 0.17203(12) 0.0335(8) Uani 1 1 d . . .
C211 C 0.29396(16) 1.0827(2) 0.21582(13) 0.0433(10) Uani 1 1 d . . .
H21G H 0.2987 1.0439 0.2364 0.065 Uiso 1 1 calc R . .
H21H H 0.2738 1.1170 0.2268 0.065 Uiso 1 1 calc R . .
H21I H 0.3225 1.1051 0.2121 0.065 Uiso 1 1 calc R . .
C212 C 0.22999(15) 1.0168(2) 0.17967(14) 0.0442(10) Uani 1 1 d . . .
H21D H 0.2366 0.9762 0.1985 0.066 Uiso 1 1 calc R . .
H21E H 0.2151 1.0011 0.1519 0.066 Uiso 1 1 calc R . .
H21F H 0.2105 1.0490 0.1935 0.066 Uiso 1 1 calc R . .
C213 C 0.26402(15) 1.1186(2) 0.14227(13) 0.0407(10) Uani 1 1 d . . .
H21A H 0.2922 1.1400 0.1361 0.061 Uiso 1 1 calc R . .
H21B H 0.2464 1.1528 0.1567 0.061 Uiso 1 1 calc R . .
H21C H 0.2475 1.1036 0.1151 0.061 Uiso 1 1 calc R . .
C220 C 0.41903(14) 0.9151(2) 0.18248(13) 0.0386(9) Uani 1 1 d . . .
C221 C 0.4174(6) 0.9313(16) 0.2303(5) 0.114(9) Uani 0.58(2) 1 d P B 1
H22D H 0.4154 0.9820 0.2343 0.172 Uiso 0.58(2) 1 calc PR B 1
H22E H 0.4444 0.9137 0.2467 0.172 Uiso 0.58(2) 1 calc PR B 1
H22F H 0.3914 0.9086 0.2407 0.172 Uiso 0.58(2) 1 calc PR B 1
C222 C 0.4241(6) 0.8354(6) 0.1805(7) 0.087(7) Uani 0.58(2) 1 d P B 1
H22J H 0.4246 0.8208 0.1503 0.131 Uiso 0.58(2) 1 calc PR B 1
H22K H 0.3991 0.8131 0.1929 0.131 Uiso 0.58(2) 1 calc PR B 1
H22L H 0.4520 0.8215 0.1970 0.131 Uiso 0.58(2) 1 calc PR B 1
C223 C 0.4557(4) 0.9526(12) 0.1640(6) 0.085(6) Uani 0.58(2) 1 d P B 1
H22M H 0.4502 1.0031 0.1646 0.127 Uiso 0.58(2) 1 calc PR B 1
H22N H 0.4574 0.9375 0.1341 0.127 Uiso 0.58(2) 1 calc PR B 1
H22O H 0.4838 0.9421 0.1812 0.127 Uiso 0.58(2) 1 calc PR B 1
C21B C 0.4140(7) 0.8855(16) 0.2239(8) 0.090(10) Uani 0.42(2) 1 d P B 2
H21J H 0.3988 0.9189 0.2413 0.135 Uiso 0.42(2) 1 calc PR B 2
H21K H 0.4434 0.8748 0.2387 0.135 Uiso 0.42(2) 1 calc PR B 2
H21L H 0.3965 0.8423 0.2203 0.135 Uiso 0.42(2) 1 calc PR B 2
C22B C 0.4474(7) 0.8633(16) 0.1577(6) 0.092(11) Uani 0.42(2) 1 d P B 2
H22G H 0.4280 0.8281 0.1427 0.138 Uiso 0.42(2) 1 calc PR B 2
H22H H 0.4693 0.8400 0.1783 0.138 Uiso 0.42(2) 1 calc PR B 2
H22I H 0.4629 0.8892 0.1364 0.138 Uiso 0.42(2) 1 calc PR B 2
C23B C 0.4501(6) 0.9817(9) 0.1889(9) 0.072(6) Uani 0.42(2) 1 d P B 2
H23C H 0.4331 1.0210 0.1990 0.109 Uiso 0.42(2) 1 calc PR B 2
H23D H 0.4613 0.9940 0.1613 0.109 Uiso 0.42(2) 1 calc PR B 2
H23E H 0.4751 0.9713 0.2104 0.109 Uiso 0.42(2) 1 calc PR B 2
C301 C 0.20518(12) 1.16710(19) -0.19799(11) 0.0270(7) Uani 1 1 d . . .
C302 C 0.18323(12) 1.22011(19) -0.22380(11) 0.0286(8) Uani 1 1 d . . .
C303 C 0.20169(13) 1.2449(2) -0.26097(12) 0.0320(8) Uani 1 1 d . . .
H30A H 0.1859 1.2790 -0.2786 0.038 Uiso 1 1 calc R . .
C304 C 0.24173(13) 1.22124(19) -0.27236(11) 0.0296(8) Uani 1 1 d . . .
C305 C 0.26352(12) 1.17013(19) -0.24517(11) 0.0286(8) Uani 1 1 d . . .
H30B H 0.2914 1.1536 -0.2524 0.034 Uiso 1 1 calc R . .
C306 C 0.24722(12) 1.14244(18) -0.20878(11) 0.0260(7) Uani 1 1 d . . .
C310 C 0.27318(12) 1.08860(19) -0.17952(12) 0.0300(8) Uani 1 1 d . . .
C311 C 0.31832(13) 1.0723(2) -0.19611(13) 0.0375(9) Uani 1 1 d . . .
H31D H 0.3136 1.0526 -0.2253 0.056 Uiso 1 1 calc R . .
H31E H 0.3344 1.0385 -0.1768 0.056 Uiso 1 1 calc R . .
H31F H 0.3357 1.1155 -0.1968 0.056 Uiso 1 1 calc R . .
C312 C 0.24688(14) 1.0196(2) -0.17921(14) 0.0400(9) Uani 1 1 d . . .
H31G H 0.2408 1.0022 -0.2089 0.060 Uiso 1 1 calc R . .
H31H H 0.2187 1.0279 -0.1668 0.060 Uiso 1 1 calc R . .
H31I H 0.2643 0.9848 -0.1617 0.060 Uiso 1 1 calc R . .
C313 C 0.28236(14) 1.1170(2) -0.13315(12) 0.0381(9) Uani 1 1 d . . .
H31A H 0.2542 1.1240 -0.1207 0.057 Uiso 1 1 calc R . .
H31B H 0.2982 1.1617 -0.1338 0.057 Uiso 1 1 calc R . .
H31C H 0.3006 1.0833 -0.1155 0.057 Uiso 1 1 calc R . .
C320 C 0.26310(13) 1.2486(2) -0.31188(12) 0.0352(9) Uani 1 1 d . . .
C321 C 0.2704(2) 1.1886(3) -0.34220(17) 0.0757(18) Uani 1 1 d . . .
H32G H 0.2416 1.1718 -0.3555 0.114 Uiso 1 1 calc R . .
H32H H 0.2858 1.1504 -0.3259 0.114 Uiso 1 1 calc R . .
H32I H 0.2884 1.2047 -0.3648 0.114 Uiso 1 1 calc R . .
C322 C 0.3072(2) 1.2823(4) -0.2974(2) 0.088(2) Uani 1 1 d . . .
H32J H 0.3209 1.2997 -0.3227 0.131 Uiso 1 1 calc R . .
H32K H 0.3269 1.2477 -0.2821 0.131 Uiso 1 1 calc R . .
H32L H 0.3026 1.3214 -0.2779 0.131 Uiso 1 1 calc R . .
C323 C 0.2346(2) 1.3038(3) -0.33646(19) 0.083(2) Uani 1 1 d . . .
H32D H 0.2063 1.2829 -0.3479 0.125 Uiso 1 1 calc R . .
H32E H 0.2501 1.3218 -0.3604 0.125 Uiso 1 1 calc R . .
H32F H 0.2289 1.3423 -0.3169 0.125 Uiso 1 1 calc R . .
C401 C -0.0174(2) 1.2888(4) 0.0525(3) 0.100(2) Uani 1 1 d . . .
H40A H -0.0475 1.2810 0.0606 0.149 Uiso 1 1 calc R . .
H40B H -0.0173 1.2840 0.0211 0.149 Uiso 1 1 calc R . .
H40C H -0.0075 1.3360 0.0613 0.149 Uiso 1 1 calc R . .
C501 C 0.05776(13) 1.0973(2) -0.20877(13) 0.0347(9) Uani 1 1 d . . .
C502 C -0.02513(16) 1.0195(3) -0.21286(16) 0.0542(12) Uani 1 1 d . . .
C503 C 0.02928(14) 1.1704(2) -0.28596(14) 0.0394(9) Uani 1 1 d . . .
O401 O 0.01180(11) 1.2390(2) 0.07347(12) 0.0605(9) Uani 1 1 d . . .
O402 O 0.20761(14) 0.86143(18) 0.05642(12) 0.0646(10) Uani 1 1 d . . .
N501 N 0.08997(12) 1.10166(19) -0.18588(11) 0.0399(8) Uani 1 1 d . . .
N503 N 0.04755(14) 1.2110(2) -0.30585(14) 0.0584(11) Uani 1 1 d . . .
N502 N -0.0375(2) 0.9761(3) -0.1911(2) 0.0925(18) Uani 1 1 d . . .
O1M O 0.1282(3) 0.8157(5) 0.0658(3) 0.166(3) Uiso 1 1 d . . .
C1M C 0.0952(5) 0.8352(8) 0.0349(5) 0.200(6) Uiso 1 1 d . . .
O2M O 0.1301(3) 0.9568(5) -0.1954(3) 0.116(3) Uiso 0.70 1 d P C 1
C2M C 0.1410(3) 0.9641(5) -0.2348(3) 0.077(2) Uiso 0.70 1 d P C 1
O2MB O 0.1050(6) 0.9142(10) -0.2351(7) 0.108(5) Uiso 0.30 1 d P D 2
C2MB C 0.1247(16) 0.938(3) -0.2649(16) 0.173(16) Uiso 0.30 1 d P D 2
O3M O 0.0435(6) 0.8586(9) -0.1869(5) 0.243(6) Uiso 0.75 1 d P . .
C3M C 0.0863(7) 0.8446(10) -0.1655(6) 0.182(7) Uiso 0.75 1 d P . .
O1H O 0.0495(7) 0.8448(11) -0.1035(7) 0.093(6) Uiso 0.25 1 d P E 1
O1HB O 0.0378(6) 0.8773(10) -0.0834(7) 0.081(5) Uiso 0.25 1 d P E 1
C4M C 0.0272(11) 0.8988(18) -0.0505(12) 0.099(9) Uiso 0.25 1 d P F 2
O4M O 0.0190(12) 0.950(2) -0.0269(12) 0.182(13) Uiso 0.25 1 d P F 2
O5M O 0.0305(4) 1.0238(7) -0.1122(4) 0.129(4) Uiso 0.50 1 d P G 2
C5M C 0.0050(5) 0.9617(8) -0.1071(5) 0.085(4) Uiso 0.50 1 d P G 2
O6M O 0.1205(2) 1.1799(4) -0.3490(2) 0.130(2) Uiso 1 1 d . . .
C6M C 0.1366(3) 1.1187(5) -0.3256(3) 0.105(2) Uiso 1 1 d . . .
O2H O 0.1344(8) 0.7608(13) -0.0730(8) 0.237(9) Uiso 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'
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
C43 Cr1 C43 179.997(1) 7_575 .
C43 Cr1 C42 88.71(13) 7_575 7_575
C43 Cr1 C42 91.29(13) . 7_575
C43 Cr1 C42 91.29(13) 7_575 .
C43 Cr1 C42 88.71(13) . .
C42 Cr1 C42 180.0 7_575 .
C43 Cr1 C41 91.42(13) 7_575 .
C43 Cr1 C41 88.58(13) . .
C42 Cr1 C41 91.89(13) 7_575 .
C42 Cr1 C41 88.12(13) . .
C43 Cr1 C41 88.58(13) 7_575 7_575
C43 Cr1 C41 91.42(13) . 7_575
C42 Cr1 C41 88.11(13) 7_575 7_575
C42 Cr1 C41 91.88(13) . 7_575
C41 Cr1 C41 180.00(17) . 7_575
C43 Cr1 Mn2 92.57(9) 7_575 .
C43 Cr1 Mn2 87.42(9) . .
C42 Cr1 Mn2 170.08(9) 7_575 .
C42 Cr1 Mn2 9.93(9) . .
C41 Cr1 Mn2 78.25(9) . .
C41 Cr1 Mn2 101.75(9) 7_575 .
C43 Cr1 Mn1 101.07(9) 7_575 .
C43 Cr1 Mn1 78.94(9) . .
C42 Cr1 Mn1 92.47(9) 7_575 .
C42 Cr1 Mn1 87.54(9) . .
C41 Cr1 Mn1 9.65(9) . .
C41 Cr1 Mn1 170.35(9) 7_575 .
Mn2 Cr1 Mn1 77.628(8) . .
C43 Cr1 Mn3 170.43(9) 7_575 .
C43 Cr1 Mn3 9.57(9) . .
C42 Cr1 Mn3 100.79(9) 7_575 .
C42 Cr1 Mn3 79.20(9) . .
C41 Cr1 Mn3 87.22(9) . .
C41 Cr1 Mn3 92.78(9) 7_575 .
Mn2 Cr1 Mn3 77.874(8) . .
Mn1 Cr1 Mn3 77.641(8) . .
O22 Mn2 O21 94.87(11) . .
O22 Mn2 N21 170.52(12) . .
O21 Mn2 N21 88.05(11) . .
O22 Mn2 N22 91.66(12) . .
O21 Mn2 N22 163.30(12) . .
N21 Mn2 N22 83.21(12) . .
O22 Mn2 N42 93.77(12) . .
O21 Mn2 N42 93.85(11) . .
N21 Mn2 N42 95.04(12) . .
N22 Mn2 N42 101.06(12) . .
O22 Mn2 O402 85.18(12) . .
O21 Mn2 O402 85.98(12) . .
N21 Mn2 O402 86.03(12) . .
N22 Mn2 O402 79.26(13) . .
N42 Mn2 O402 178.92(12) . .
O22 Mn2 Cr1 91.21(8) . .
O21 Mn2 Cr1 82.03(7) . .
N21 Mn2 Cr1 98.13(8) . .
N22 Mn2 Cr1 113.23(9) . .
N42 Mn2 Cr1 12.34(8) . .
O402 Mn2 Cr1 167.15(9) . .
O22 Mn2 Mn1 86.28(8) . .
O21 Mn2 Mn1 32.03(8) . .
N21 Mn2 Mn1 100.79(9) . .
N22 Mn2 Mn1 164.38(9) . .
N42 Mn2 Mn1 63.70(8) . .
O402 Mn2 Mn1 115.92(9) . .
Cr1 Mn2 Mn1 51.425(7) . .
O22 Mn2 Mn3 139.79(8) . .
O21 Mn2 Mn3 68.92(7) . .
N21 Mn2 Mn3 49.58(8) . .
N22 Mn2 Mn3 114.54(8) . .
N42 Mn2 Mn3 53.16(8) . .
O402 Mn2 Mn3 127.68(9) . .
Cr1 Mn2 Mn3 51.312(6) . .
Mn1 Mn2 Mn3 60.148(8) . .
O12 Mn1 O11 96.11(10) . .
O12 Mn1 N11 172.85(12) . .
O11 Mn1 N11 87.59(12) . .
O12 Mn1 N12 91.83(12) . .
O11 Mn1 N12 163.71(12) . .
N11 Mn1 N12 83.12(12) . .
O12 Mn1 N41 91.45(11) . .
O11 Mn1 N41 91.99(11) . .
N11 Mn1 N41 94.54(12) . .
N12 Mn1 N41 102.02(12) . .
O12 Mn1 O401 85.97(12) . .
O11 Mn1 O401 83.50(11) . .
N11 Mn1 O401 88.39(13) . .
N12 Mn1 O401 82.90(13) . .
N41 Mn1 O401 174.53(12) . .
O12 Mn1 Cr1 88.24(8) . .
O11 Mn1 Cr1 80.47(8) . .
N11 Mn1 Cr1 98.42(9) . .
N12 Mn1 Cr1 114.06(9) . .
N41 Mn1 Cr1 12.36(8) . .
O401 Mn1 Cr1 162.27(9) . .
O12 Mn1 Mn2 137.21(8) . .
O11 Mn1 Mn2 68.13(7) . .
N11 Mn1 Mn2 49.92(9) . .
N12 Mn1 Mn2 114.44(9) . .
N41 Mn1 Mn2 51.81(8) . .
O401 Mn1 Mn2 128.40(9) . .
Cr1 Mn1 Mn2 50.947(7) . .
O12 Mn1 Mn3 85.71(7) . .
O11 Mn1 Mn3 30.78(8) . .
N11 Mn1 Mn3 100.46(9) . .
N12 Mn1 Mn3 165.05(9) . .
N41 Mn1 Mn3 63.36(8) . .
O401 Mn1 Mn3 111.58(9) . .
Cr1 Mn1 Mn3 51.190(6) . .
Mn2 Mn1 Mn3 60.066(7) . .
O32 Mn3 O31 95.57(10) . .
O32 Mn3 N31 174.54(11) . .
O31 Mn3 N31 89.31(11) . .
O32 Mn3 N32 92.19(11) . .
O31 Mn3 N32 167.12(12) . .
N31 Mn3 N32 82.57(12) . .
O32 Mn3 N43 91.15(11) . .
O31 Mn3 N43 90.99(11) . .
N31 Mn3 N43 91.21(12) . .
N32 Mn3 N43 99.13(12) . .
O32 Mn3 N501 91.54(12) . .
O31 Mn3 N501 84.93(11) . .
N31 Mn3 N501 86.45(12) . .
N32 Mn3 N501 84.60(12) . .
N43 Mn3 N501 175.32(12) . .
O32 Mn3 Cr1 88.93(8) . .
O31 Mn3 Cr1 79.66(7) . .
N31 Mn3 Cr1 94.37(8) . .
N32 Mn3 Cr1 110.82(9) . .
N43 Mn3 Cr1 11.82(8) . .
N501 Mn3 Cr1 164.55(9) . .
O32 Mn3 Mn2 85.85(7) . .
O31 Mn3 Mn2 30.28(7) . .
N31 Mn3 Mn2 99.61(8) . .
N32 Mn3 Mn2 161.50(9) . .
N43 Mn3 Mn2 62.57(8) . .
N501 Mn3 Mn2 113.82(9) . .
Cr1 Mn3 Mn2 50.814(6) . .
O32 Mn3 Mn1 137.87(7) . .
O31 Mn3 Mn1 67.57(7) . .
N31 Mn3 Mn1 46.65(8) . .
N32 Mn3 Mn1 112.56(8) . .
N43 Mn3 Mn1 52.92(8) . .
N501 Mn3 Mn1 123.04(9) . .
Cr1 Mn3 Mn1 51.169(7) . .
Mn2 Mn3 Mn1 59.787(8) . .
C42 N42 Mn2 162.1(3) . .
C43 N43 Mn3 162.5(3) . .
C41 N41 Mn1 161.2(3) . .
C502 Cr2 C502 89.4(3) . 2_554
C502 Cr2 C503 89.1(2) . 2_554
C502 Cr2 C503 176.37(19) 2_554 2_554
C502 Cr2 C503 176.37(19) . .
C502 Cr2 C503 89.1(2) 2_554 .
C503 Cr2 C503 92.5(2) 2_554 .
C502 Cr2 C501 91.21(18) . 2_554
C502 Cr2 C501 89.93(18) 2_554 2_554
C503 Cr2 C501 86.79(16) 2_554 2_554
C503 Cr2 C501 92.11(16) . 2_554
C502 Cr2 C501 89.94(18) . .
C502 Cr2 C501 91.20(18) 2_554 .
C503 Cr2 C501 92.11(16) 2_554 .
C503 Cr2 C501 86.78(16) . .
C501 Cr2 C501 178.4(2) 2_554 .
C1 O11 Mn1 123.1(2) . .
C101 O12 Mn1 131.4(2) . .
C3 O21 Mn2 122.5(2) . .
C201 O22 Mn2 131.1(2) . .
C5 O31 Mn3 124.0(2) . .
C301 O32 Mn3 131.0(2) . .
C11 N11 C13 123.3(3) . .
C11 N11 Mn1 125.7(2) . .
C13 N11 Mn1 110.9(2) . .
C17 N12 C14 121.8(3) . .
C17 N12 Mn1 124.2(3) . .
C14 N12 Mn1 113.8(2) . .
C21 N21 C23 123.7(3) . .
C21 N21 Mn2 124.8(2) . .
C23 N21 Mn2 111.3(2) . .
C27 N22 C24 121.5(3) . .
C27 N22 Mn2 124.7(2) . .
C24 N22 Mn2 113.6(2) . .
C31 N31 C33 122.4(3) . .
C31 N31 Mn3 125.5(2) . .
C33 N31 Mn3 111.7(2) . .
C37 N32 C34 121.5(3) . .
C37 N32 Mn3 123.7(2) . .
C34 N32 Mn3 114.5(2) . .
O11 C1 C2 122.1(3) . .
O11 C1 C6 117.2(3) . .
C2 C1 C6 120.7(3) . .
C1 C2 C3 118.8(3) . .
C1 C2 C11 120.6(3) . .
C3 C2 C11 120.5(3) . .
O21 C3 C4 121.5(3) . .
O21 C3 C2 117.9(3) . .
C4 C3 C2 120.5(3) . .
C5 C4 C3 118.5(3) . .
C5 C4 C21 120.6(3) . .
C3 C4 C21 120.9(3) . .
O31 C5 C6 121.7(3) . .
O31 C5 C4 117.1(3) . .
C6 C5 C4 121.2(3) . .
C5 C6 C1 119.0(3) . .
C5 C6 C31 122.0(3) . .
C1 C6 C31 119.0(3) . .
N11 C11 C2 120.5(3) . .
N11 C11 C12 119.5(3) . .
C2 C11 C12 119.8(3) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N11 C13 C14 108.2(3) . .
N11 C13 H13A 110.1 . .
C14 C13 H13A 110.1 . .
N11 C13 H13B 110.1 . .
C14 C13 H13B 110.1 . .
H13A C13 H13B 108.4 . .
N12 C14 C15 107.4(3) . .
N12 C14 C13 105.3(3) . .
C15 C14 C13 110.3(3) . .
N12 C14 C16 113.1(3) . .
C15 C14 C16 112.1(4) . .
C13 C14 C16 108.5(4) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N12 C17 C102 126.9(3) . .
N12 C17 H17A 116.5 . .
C102 C17 H17A 116.5 . .
N21 C21 C4 120.7(3) . .
N21 C21 C22 119.5(3) . .
C4 C21 C22 119.5(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N21 C23 C24 108.2(3) . .
N21 C23 H23A 110.1 . .
C24 C23 H23A 110.1 . .
N21 C23 H23B 110.1 . .
C24 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
N22 C24 C25 107.7(3) . .
N22 C24 C26 113.6(3) . .
C25 C24 C26 110.9(3) . .
N22 C24 C23 105.4(3) . .
C25 C24 C23 109.8(3) . .
C26 C24 C23 109.2(3) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N22 C27 C202 126.4(3) . .
N22 C27 H27A 116.8 . .
C202 C27 H27A 116.8 . .
N31 C31 C6 121.0(3) . .
N31 C31 C32 119.3(3) . .
C6 C31 C32 119.5(3) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N31 C33 C34 108.4(3) . .
N31 C33 H33A 110.0 . .
C34 C33 H33A 110.0 . .
N31 C33 H33B 110.0 . .
C34 C33 H33B 110.0 . .
H33A C33 H33B 108.4 . .
N32 C34 C35 107.3(3) . .
N32 C34 C33 105.0(3) . .
C35 C34 C33 110.3(3) . .
N32 C34 C36 113.3(3) . .
C35 C34 C36 111.4(3) . .
C33 C34 C36 109.3(3) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N32 C37 C302 126.7(3) . .
N32 C37 H37A 116.7 . .
C302 C37 H37A 116.7 . .
N41 C41 Cr1 176.3(3) . .
N42 C42 Cr1 175.4(3) . .
N43 C43 Cr1 175.9(3) . .
O12 C101 C102 121.6(3) . .
O12 C101 C106 119.1(3) . .
C102 C101 C106 119.3(3) . .
C101 C102 C103 119.9(3) . .
C101 C102 C17 123.1(3) . .
C103 C102 C17 116.8(3) . .
C104 C103 C102 122.1(3) . .
C104 C103 H10B 118.9 . .
C102 C103 H10B 118.9 . .
C103 C104 C105 116.8(3) . .
C103 C104 C120 122.0(3) . .
C105 C104 C120 121.2(3) . .
C106 C105 C104 124.7(3) . .
C106 C105 H10A 117.7 . .
C104 C105 H10A 117.7 . .
C105 C106 C101 117.1(3) . .
C105 C106 C110 122.5(3) . .
C101 C106 C110 120.4(3) . .
C113 C110 C106 111.3(3) . .
C113 C110 C112 107.0(3) . .
C106 C110 C112 111.1(3) . .
C113 C110 C111 108.1(3) . .
C106 C110 C111 109.8(3) . .
C112 C110 C111 109.4(3) . .
C110 C111 H11A 109.5 . .
C110 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C110 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C110 C112 H11D 109.5 . .
C110 C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
C110 C112 H11F 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C110 C113 H11G 109.5 . .
C110 C113 H11H 109.5 . .
H11G C113 H11H 109.5 . .
C110 C113 H11I 109.5 . .
H11G C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
C12B C120 C121 134.5(7) . .
C12B C120 C13B 114.9(9) . .
C121 C120 C13B 59.6(7) . .
C12B C120 C122 39.8(6) . .
C121 C120 C122 112.8(7) . .
C13B C120 C122 141.2(6) . .
C12B C120 C104 111.5(5) . .
C121 C120 C104 112.3(4) . .
C13B C120 C104 109.3(5) . .
C122 C120 C104 108.4(4) . .
C12B C120 C123 67.0(8) . .
C121 C120 C123 106.4(6) . .
C13B C120 C123 51.6(6) . .
C122 C120 C123 104.9(6) . .
C104 C120 C123 111.8(4) . .
C12B C120 C11B 107.8(9) . .
C121 C120 C11B 44.6(6) . .
C13B C120 C11B 102.8(8) . .
C122 C120 C11B 72.3(7) . .
C104 C120 C11B 110.1(5) . .
C123 C120 C11B 136.4(6) . .
C120 C121 H12D 109.5 . .
C120 C121 H12E 109.5 . .
C120 C121 H12F 109.5 . .
C120 C122 H12G 109.5 . .
C120 C122 H12H 109.5 . .
C120 C122 H12I 109.5 . .
C120 C123 H12J 109.5 . .
C120 C123 H12K 109.5 . .
C120 C123 H12L 109.5 . .
C120 C11B H11J 109.5 . .
C120 C11B H11K 109.5 . .
H11J C11B H11K 109.5 . .
C120 C11B H11L 109.5 . .
H11J C11B H11L 109.5 . .
H11K C11B H11L 109.5 . .
C120 C12B H12P 109.5 . .
C120 C12B H12Q 109.5 . .
H12P C12B H12Q 109.5 . .
C120 C12B H12R 109.5 . .
H12P C12B H12R 109.5 . .
H12Q C12B H12R 109.5 . .
C120 C13B H13C 109.5 . .
C120 C13B H13D 109.5 . .
H13C C13B H13D 109.5 . .
C120 C13B H13E 109.5 . .
H13C C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
O22 C201 C202 122.0(3) . .
O22 C201 C206 119.0(3) . .
C202 C201 C206 119.0(3) . .
C203 C202 C201 120.3(3) . .
C203 C202 C27 117.2(3) . .
C201 C202 C27 122.5(3) . .
C204 C203 C202 121.8(4) . .
C204 C203 H20B 119.1 . .
C202 C203 H20B 119.1 . .
C203 C204 C205 116.7(3) . .
C203 C204 C220 122.3(4) . .
C205 C204 C220 121.0(4) . .
C206 C205 C204 124.7(4) . .
C206 C205 H20A 117.6 . .
C204 C205 H20A 117.6 . .
C205 C206 C201 117.4(3) . .
C205 C206 C210 122.6(3) . .
C201 C206 C210 120.0(3) . .
C211 C210 C206 111.7(3) . .
C211 C210 C212 107.7(3) . .
C206 C210 C212 109.6(3) . .
C211 C210 C213 106.6(3) . .
C206 C210 C213 110.5(3) . .
C212 C210 C213 110.5(3) . .
C210 C211 H21G 109.5 . .
C210 C211 H21H 109.5 . .
H21G C211 H21H 109.5 . .
C210 C211 H21I 109.5 . .
H21G C211 H21I 109.5 . .
H21H C211 H21I 109.5 . .
C210 C212 H21D 109.5 . .
C210 C212 H21E 109.5 . .
H21D C212 H21E 109.5 . .
C210 C212 H21F 109.5 . .
H21D C212 H21F 109.5 . .
H21E C212 H21F 109.5 . .
C210 C213 H21A 109.5 . .
C210 C213 H21B 109.5 . .
H21A C213 H21B 109.5 . .
C210 C213 H21C 109.5 . .
H21A C213 H21C 109.5 . .
H21B C213 H21C 109.5 . .
C21B C220 C223 133.6(12) . .
C21B C220 C221 35.4(12) . .
C223 C220 C221 112.0(11) . .
C21B C220 C222 70.2(12) . .
C223 C220 C222 112.5(9) . .
C221 C220 C222 104.7(10) . .
C21B C220 C204 114.3(9) . .
C223 C220 C204 108.6(6) . .
C221 C220 C204 110.8(6) . .
C222 C220 C204 108.1(5) . .
C21B C220 C22B 107.8(12) . .
C223 C220 C22B 69.4(11) . .
C221 C220 C22B 133.0(8) . .
C222 C220 C22B 44.6(9) . .
C204 C220 C22B 112.8(6) . .
C21B C220 C23B 108.6(14) . .
C223 C220 C23B 37.1(8) . .
C221 C220 C23B 77.8(12) . .
C222 C220 C23B 138.0(8) . .
C204 C220 C23B 109.9(6) . .
C22B C220 C23B 102.9(12) . .
C220 C221 H22D 109.5 . .
C220 C221 H22E 109.5 . .
C220 C221 H22F 109.5 . .
C220 C222 H22J 109.5 . .
C220 C222 H22K 109.5 . .
C220 C222 H22L 109.5 . .
C220 C223 H22M 109.5 . .
C220 C223 H22N 109.5 . .
C220 C223 H22O 109.5 . .
C220 C21B H21J 109.5 . .
C220 C21B H21K 109.5 . .
H21J C21B H21K 109.5 . .
C220 C21B H21L 109.5 . .
H21J C21B H21L 109.5 . .
H21K C21B H21L 109.5 . .
C220 C22B H22G 109.5 . .
C220 C22B H22H 109.5 . .
H22G C22B H22H 109.5 . .
C220 C22B H22I 109.5 . .
H22G C22B H22I 109.5 . .
H22H C22B H22I 109.5 . .
C220 C23B H23C 109.5 . .
C220 C23B H23D 109.5 . .
H23C C23B H23D 109.5 . .
C220 C23B H23E 109.5 . .
H23C C23B H23E 109.5 . .
H23D C23B H23E 109.5 . .
O32 C301 C302 121.9(3) . .
O32 C301 C306 119.2(3) . .
C302 C301 C306 118.9(3) . .
C303 C302 C301 120.1(3) . .
C303 C302 C37 116.9(3) . .
C301 C302 C37 122.8(3) . .
C304 C303 C302 122.0(3) . .
C304 C303 H30A 119.0 . .
C302 C303 H30A 119.0 . .
C303 C304 C305 116.5(3) . .
C303 C304 C320 123.1(3) . .
C305 C304 C320 120.4(3) . .
C306 C305 C304 124.8(3) . .
C306 C305 H30B 117.6 . .
C304 C305 H30B 117.6 . .
C305 C306 C301 117.6(3) . .
C305 C306 C310 122.5(3) . .
C301 C306 C310 119.9(3) . .
C306 C310 C311 110.9(3) . .
C306 C310 C313 110.6(3) . .
C311 C310 C313 107.4(3) . .
C306 C310 C312 110.0(3) . .
C311 C310 C312 107.8(3) . .
C313 C310 C312 110.0(3) . .
C310 C311 H31D 109.5 . .
C310 C311 H31E 109.5 . .
H31D C311 H31E 109.5 . .
C310 C311 H31F 109.5 . .
H31D C311 H31F 109.5 . .
H31E C311 H31F 109.5 . .
C310 C312 H31G 109.5 . .
C310 C312 H31H 109.5 . .
H31G C312 H31H 109.5 . .
C310 C312 H31I 109.5 . .
H31G C312 H31I 109.5 . .
H31H C312 H31I 109.5 . .
C310 C313 H31A 109.5 . .
C310 C313 H31B 109.5 . .
H31A C313 H31B 109.5 . .
C310 C313 H31C 109.5 . .
H31A C313 H31C 109.5 . .
H31B C313 H31C 109.5 . .
C322 C320 C321 109.3(5) . .
C322 C320 C323 107.2(5) . .
C321 C320 C323 108.9(4) . .
C322 C320 C304 109.6(4) . .
C321 C320 C304 109.8(4) . .
C323 C320 C304 112.0(3) . .
C320 C321 H32G 109.5 . .
C320 C321 H32H 109.5 . .
H32G C321 H32H 109.5 . .
C320 C321 H32I 109.5 . .
H32G C321 H32I 109.5 . .
H32H C321 H32I 109.5 . .
C320 C322 H32J 109.5 . .
C320 C322 H32K 109.5 . .
H32J C322 H32K 109.5 . .
C320 C322 H32L 109.5 . .
H32J C322 H32L 109.5 . .
H32K C322 H32L 109.5 . .
C320 C323 H32D 109.5 . .
C320 C323 H32E 109.5 . .
H32D C323 H32E 109.5 . .
C320 C323 H32F 109.5 . .
H32D C323 H32F 109.5 . .
H32E C323 H32F 109.5 . .
O401 C401 H40A 109.5 . .
O401 C401 H40B 109.5 . .
H40A C401 H40B 109.5 . .
O401 C401 H40C 109.5 . .
H40A C401 H40C 109.5 . .
H40B C401 H40C 109.5 . .
N501 C501 Cr2 176.6(4) . .
N502 C502 Cr2 177.1(5) . .
N503 C503 Cr2 177.0(4) . .
C401 O401 Mn1 121.0(4) . .
C501 N501 Mn3 150.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 C43 2.079(3) 7_575
Cr1 C43 2.079(3) .
Cr1 C42 2.087(4) 7_575
Cr1 C42 2.087(4) .
Cr1 C41 2.094(4) .
Cr1 C41 2.094(4) 7_575
Cr1 Mn2 5.3513(6) .
Cr1 Mn1 5.3873(6) .
Cr1 Mn3 5.3889(5) .
Mn2 O22 1.866(2) .
Mn2 O21 1.891(2) .
Mn2 N21 1.962(3) .
Mn2 N22 1.995(3) .
Mn2 N42 2.201(3) .
Mn2 O402 2.455(3) .
Mn2 Mn1 6.7309(7) .
Mn2 Mn3 6.7499(7) .
Mn1 O12 1.869(2) .
Mn1 O11 1.890(2) .
Mn1 N11 1.963(3) .
Mn1 N12 1.993(3) .
Mn1 N41 2.233(3) .
Mn1 O401 2.464(3) .
Mn1 Mn3 6.7555(7) .
Mn3 O32 1.866(2) .
Mn3 O31 1.904(2) .
Mn3 N31 1.973(3) .
Mn3 N32 1.988(3) .
Mn3 N43 2.240(3) .
Mn3 N501 2.376(3) .
N42 C42 1.151(5) .
N43 C43 1.151(4) .
N41 C41 1.149(5) .
Cr2 C502 2.049(5) .
Cr2 C502 2.050(5) 2_554
Cr2 C503 2.063(4) 2_554
Cr2 C503 2.064(4) .
Cr2 C501 2.064(4) 2_554
Cr2 C501 2.064(4) .
O11 C1 1.309(4) .
O12 C101 1.324(4) .
O21 C3 1.308(4) .
O22 C201 1.321(4) .
O31 C5 1.312(4) .
O32 C301 1.318(4) .
N11 C11 1.297(5) .
N11 C13 1.481(4) .
N12 C17 1.281(5) .
N12 C14 1.503(5) .
N21 C21 1.307(4) .
N21 C23 1.474(4) .
N22 C27 1.290(5) .
N22 C24 1.505(4) .
N31 C31 1.298(5) .
N31 C33 1.468(4) .
N32 C37 1.287(5) .
N32 C34 1.503(4) .
C1 C2 1.418(5) .
C1 C6 1.425(5) .
C2 C3 1.428(5) .
C2 C11 1.459(5) .
C3 C4 1.428(5) .
C4 C5 1.424(5) .
C4 C21 1.449(5) .
C5 C6 1.409(5) .
C6 C31 1.461(5) .
C11 C12 1.507(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.528(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.527(6) .
C14 C16 1.530(5) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C102 1.438(5) .
C17 H17A 0.9500 .
C21 C22 1.512(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.534(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.531(6) .
C24 C26 1.533(5) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C202 1.443(5) .
C27 H27A 0.9500 .
C31 C32 1.515(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.534(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.519(6) .
C34 C36 1.534(5) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C302 1.436(5) .
C37 H37A 0.9500 .
C101 C102 1.408(5) .
C101 C106 1.427(5) .
C102 C103 1.419(5) .
C103 C104 1.365(6) .
C103 H10B 0.9500 .
C104 C105 1.406(5) .
C104 C120 1.538(5) .
C105 C106 1.396(5) .
C105 H10A 0.9500 .
C106 C110 1.532(5) .
C110 C113 1.529(6) .
C110 C112 1.538(6) .
C110 C111 1.546(5) .
C111 H11A 0.9800 .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C113 H11G 0.9800 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C120 C12B 1.462(12) .
C120 C121 1.463(9) .
C120 C13B 1.477(11) .
C120 C122 1.513(10) .
C120 C123 1.601(9) .
C120 C11B 1.646(12) .
C121 H12D 0.9800 .
C121 H12E 0.9800 .
C121 H12F 0.9800 .
C122 H12G 0.9800 .
C122 H12H 0.9800 .
C122 H12I 0.9800 .
C123 H12J 0.9800 .
C123 H12K 0.9800 .
C123 H12L 0.9800 .
C11B H11J 0.9800 .
C11B H11K 0.9800 .
C11B H11L 0.9800 .
C12B H12P 0.9800 .
C12B H12Q 0.9800 .
C12B H12R 0.9800 .
C13B H13C 0.9800 .
C13B H13D 0.9800 .
C13B H13E 0.9800 .
C201 C202 1.417(5) .
C201 C206 1.426(5) .
C202 C203 1.409(5) .
C203 C204 1.371(6) .
C203 H20B 0.9500 .
C204 C205 1.412(6) .
C204 C220 1.540(5) .
C205 C206 1.386(5) .
C205 H20A 0.9500 .
C206 C210 1.536(5) .
C210 C211 1.536(5) .
C210 C212 1.539(6) .
C210 C213 1.545(5) .
C211 H21G 0.9800 .
C211 H21H 0.9800 .
C211 H21I 0.9800 .
C212 H21D 0.9800 .
C212 H21E 0.9800 .
C212 H21F 0.9800 .
C213 H21A 0.9800 .
C213 H21B 0.9800 .
C213 H21C 0.9800 .
C220 C21B 1.427(17) .
C220 C223 1.483(13) .
C220 C221 1.522(15) .
C220 C222 1.531(12) .
C220 C22B 1.563(15) .
C220 C23B 1.583(16) .
C221 H22D 0.9800 .
C221 H22E 0.9800 .
C221 H22F 0.9800 .
C222 H22J 0.9800 .
C222 H22K 0.9800 .
C222 H22L 0.9800 .
C223 H22M 0.9800 .
C223 H22N 0.9800 .
C223 H22O 0.9800 .
C21B H21J 0.9800 .
C21B H21K 0.9800 .
C21B H21L 0.9800 .
C22B H22G 0.9800 .
C22B H22H 0.9800 .
C22B H22I 0.9800 .
C23B H23C 0.9800 .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C301 C302 1.416(5) .
C301 C306 1.427(5) .
C302 C303 1.412(5) .
C303 C304 1.371(5) .
C303 H30A 0.9500 .
C304 C305 1.412(5) .
C304 C320 1.533(5) .
C305 C306 1.381(5) .
C305 H30B 0.9500 .
C306 C310 1.537(5) .
C310 C311 1.537(5) .
C310 C313 1.538(5) .
C310 C312 1.541(6) .
C311 H31D 0.9800 .
C311 H31E 0.9800 .
C311 H31F 0.9800 .
C312 H31G 0.9800 .
C312 H31H 0.9800 .
C312 H31I 0.9800 .
C313 H31A 0.9800 .
C313 H31B 0.9800 .
C313 H31C 0.9800 .
C320 C322 1.512(7) .
C320 C321 1.513(6) .
C320 C323 1.521(6) .
C321 H32G 0.9800 .
C321 H32H 0.9800 .
C321 H32I 0.9800 .
C322 H32J 0.9800 .
C322 H32K 0.9800 .
C322 H32L 0.9800 .
C323 H32D 0.9800 .
C323 H32E 0.9800 .
C323 H32F 0.9800 .
C401 O401 1.414(7) .
C401 H40A 0.9800 .
C401 H40B 0.9800 .
C401 H40C 0.9800 .
C501 N501 1.152(5) .
C502 N502 1.155(7) .
C503 N503 1.165(6) .
O1M C1M 1.366(16) .
O2M C2M 1.304(12) .
O2MB C2MB 1.23(5) .
O3M C3M 1.42(2) .
O1H O1HB 0.97(2) .
C4M O4M 1.26(4) .
O5M C5M 1.433(18) .
O6M C6M 1.437(10) .
