#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:22:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330664.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_4330664
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            'C170 H282 Cr2 Mn6 N24 O37'
_chemical_formula_weight         3687.84
_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                 121.6720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.0106(18)
_cell_length_b                   18.7837(8)
_cell_length_c                   32.3889(14)
_cell_measurement_reflns_used    7602
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.25
_cell_volume                     21234.3(16)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            108257
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.8703
_exptl_absorpt_correction_T_min  0.8067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       column
_exptl_crystal_F_000             7856
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         23059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0676
_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)+(0.1234P)²+70.1577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2279
_reflns_number_gt                18651
_reflns_number_total             23059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301406j_si_002_3.cif
_cod_data_source_block           gl1586
_cod_database_code               4330664
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
Mn1 Mn 0.152000(13) 0.65331(3) 0.048948(16) 0.02673(12) Uani 1 1 d .
Mn2 Mn 0.126373(14) 0.68583(3) -0.173688(16) 0.02834(13) Uani 1 1 d .
Mn3 Mn 0.265301(13) 0.46890(2) -0.006322(16) 0.02497(12) Uani 1 1 d .
Cr1 Cr 0.2500 0.7500 0.0000 0.02236(15) Uani 1 2 d S
O11 O 0.16229(6) 0.56637(12) 0.02834(8) 0.0293(5) Uani 1 1 d .
O12 O 0.19326(7) 0.64706(13) 0.11298(8) 0.0345(5) Uani 1 1 d .
O21 O 0.11197(6) 0.64261(12) -0.13253(8) 0.0307(5) Uani 1 1 d .
O22 O 0.10369(7) 0.77369(13) -0.17771(8) 0.0345(5) Uani 1 1 d .
O31 O 0.21505(6) 0.48074(12) -0.06049(8) 0.0283(4) Uani 1 1 d .
O32 O 0.28975(7) 0.47951(13) -0.04125(8) 0.0323(5) Uani 1 1 d .
N11 N 0.10488(8) 0.66134(15) -0.01521(10) 0.0307(6) Uani 1 1 d .
N12 N 0.12742(8) 0.73046(15) 0.06521(10) 0.0310(6) Uani 1 1 d .
N21 N 0.14605(8) 0.59267(15) -0.17879(9) 0.0316(6) Uani 1 1 d .
N22 N 0.13465(8) 0.71103(16) -0.22721(10) 0.0335(6) Uani 1 1 d .
N31 N 0.24293(8) 0.44665(14) 0.03338(9) 0.0268(5) Uani 1 1 d .
N32 N 0.31317(8) 0.43440(14) 0.05203(9) 0.0282(5) Uani 1 1 d .
C41 C 0.20962(9) 0.72979(16) 0.01904(11) 0.0280(6) Uani 1 1 d .
C42 C 0.20754(9) 0.73068(17) -0.07214(11) 0.0288(6) Uani 1 1 d .
C43 C 0.26412(9) 0.64286(17) 0.00861(11) 0.0287(6) Uani 1 1 d .
C1 C 0.15894(9) 0.55990(16) -0.01390(11) 0.0261(6) Uani 1 1 d .
C2 C 0.13123(9) 0.59801(17) -0.05547(11) 0.0276(6) Uani 1 1 d .
C3 C 0.13375(9) 0.59798(16) -0.09772(11) 0.0269(6) Uani 1 1 d .
C4 C 0.15996(9) 0.55203(16) -0.10089(11) 0.0266(6) Uani 1 1 d .
C5 C 0.18764(9) 0.51380(16) -0.05879(11) 0.0259(6) Uani 1 1 d .
C6 C 0.18538(9) 0.51310(16) -0.01664(11) 0.0265(6) Uani 1 1 d .
C11 C 0.10027(9) 0.63561(18) -0.05563(11) 0.0292(6) Uani 1 1 d .
C12 C 0.06126(10) 0.6404(2) -0.10151(12) 0.0374(7) Uani 1 1 d .
H12A H 0.0416 0.6262 -0.0946 0.056 Uiso 1 1 calc R
H12B H 0.0603 0.6087 -0.1261 0.056 Uiso 1 1 calc R
H12C H 0.0566 0.6895 -0.1135 0.056 Uiso 1 1 calc R
C13 C 0.07392(10) 0.6957(2) -0.01232(13) 0.0380(8) Uani 1 1 d .
H13A H 0.0624 0.6613 -0.0004 0.046 Uiso 1 1 calc R
H13B H 0.0537 0.7125 -0.0448 0.046 Uiso 1 1 calc R
C14 C 0.09119(10) 0.7589(2) 0.02287(12) 0.0360(7) Uani 1 1 d .
C15 C 0.10186(12) 0.8182(2) 0.00008(14) 0.0457(9) Uani 1 1 d .
H15A H 0.1123 0.8587 0.0225 0.069 Uiso 1 1 calc R
H15B H 0.0790 0.8334 -0.0303 0.069 Uiso 1 1 calc R
H15C H 0.1212 0.8008 -0.0066 0.069 Uiso 1 1 calc R
C16 C 0.06211(11) 0.7841(3) 0.03570(14) 0.0488(10) Uani 1 1 d .
H16A H 0.0709 0.8289 0.0538 0.073 Uiso 1 1 calc R
H16B H 0.0596 0.7480 0.0557 0.073 Uiso 1 1 calc R
H16C H 0.0372 0.7916 0.0059 0.073 Uiso 1 1 calc R
C17 C 0.14079(10) 0.75475(18) 0.10857(12) 0.0321(7) Uani 1 1 d .
H17A H 0.1257 0.7896 0.1123 0.039 Uiso 1 1 calc R
C21 C 0.15824(9) 0.54216(17) -0.14656(11) 0.0298(6) Uani 1 1 d .
C22 C 0.16747(12) 0.46996(19) -0.15871(12) 0.0395(8) Uani 1 1 d .
H22A H 0.1475 0.4567 -0.1918 0.059 Uiso 1 1 calc R
H22B H 0.1686 0.4344 -0.1359 0.059 Uiso 1 1 calc R
H22C H 0.1923 0.4721 -0.1563 0.059 Uiso 1 1 calc R
C23 C 0.14169(12) 0.5834(2) -0.22657(12) 0.0392(8) Uani 1 1 d .
H23A H 0.1148 0.5710 -0.2511 0.047 Uiso 1 1 calc R
H23B H 0.1584 0.5444 -0.2252 0.047 Uiso 1 1 calc R
C24 C 0.15275(12) 0.6531(2) -0.24034(13) 0.0390(8) Uani 1 1 d .
C25 C 0.19605(12) 0.6643(2) -0.20985(16) 0.0494(9) Uani 1 1 d .
H25A H 0.2025 0.7102 -0.2181 0.074 Uiso 1 1 calc R
H25B H 0.2089 0.6260 -0.2165 0.074 Uiso 1 1 calc R
H25C H 0.2046 0.6639 -0.1754 0.074 Uiso 1 1 calc R
C26 C 0.13847(15) 0.6512(2) -0.29460(14) 0.0536(11) Uani 1 1 d .
H26A H 0.1490 0.6918 -0.3028 0.080 Uiso 1 1 calc R
H26B H 0.1104 0.6536 -0.3136 0.080 Uiso 1 1 calc R
H26C H 0.1468 0.6068 -0.3021 0.080 Uiso 1 1 calc R
C27 C 0.12547(10) 0.7706(2) -0.24969(12) 0.0357(7) Uani 1 1 d .
H27A H 0.1301 0.7755 -0.2754 0.043 Uiso 1 1 calc R
C31 C 0.20933(9) 0.46565(16) 0.02374(11) 0.0262(6) Uani 1 1 d .
C32 C 0.19296(10) 0.43234(19) 0.05181(13) 0.0359(7) Uani 1 1 d .
H32A H 0.1967 0.3806 0.0534 0.054 Uiso 1 1 calc R
H32B H 0.1655 0.4430 0.0354 0.054 Uiso 1 1 calc R
H32C H 0.2061 0.4519 0.0848 0.054 Uiso 1 1 calc R
C33 C 0.26714(10) 0.39606(17) 0.07241(12) 0.0318(7) Uani 1 1 d .
H33A H 0.2628 0.3471 0.0592 0.038 Uiso 1 1 calc R
H33B H 0.2606 0.3974 0.0978 0.038 Uiso 1 1 calc R
C34 C 0.30936(9) 0.41690(17) 0.09438(11) 0.0299(6) Uani 1 1 d .
C35 C 0.31830(12) 0.4846(2) 0.12458(13) 0.0392(8) Uani 1 1 d .
H35A H 0.3447 0.4995 0.1364 0.059 Uiso 1 1 calc R
H35B H 0.3154 0.4753 0.1522 0.059 Uiso 1 1 calc R
H35C H 0.3006 0.5225 0.1045 0.059 Uiso 1 1 calc R
C36 C 0.33498(11) 0.3553(2) 0.12499(13) 0.0398(8) Uani 1 1 d .
H36A H 0.3619 0.3702 0.1417 0.060 Uiso 1 1 calc R
H36B H 0.3311 0.3146 0.1039 0.060 Uiso 1 1 calc R
H36C H 0.3284 0.3415 0.1490 0.060 Uiso 1 1 calc R
C37 C 0.34515(10) 0.42553(18) 0.05425(12) 0.0323(7) Uani 1 1 d .
H37A H 0.3655 0.4051 0.0833 0.039 Uiso 1 1 calc R
N41 N 0.18687(8) 0.71582(16) 0.02813(11) 0.0344(6) Uani 1 1 d .
N42 N 0.18270(8) 0.71872(16) -0.11088(10) 0.0348(6) Uani 1 1 d .
N43 N 0.27054(8) 0.58278(15) 0.01191(10) 0.0331(6) Uani 1 1 d .
C101 C 0.20088(9) 0.68201(17) 0.15208(11) 0.0293(6) Uani 1 1 d .
C102 C 0.17598(10) 0.73466(18) 0.15163(12) 0.0317(7) Uani 1 1 d .
C103 C 0.18527(10) 0.77027(19) 0.19503(12) 0.0352(7) Uani 1 1 d .
H10A H 0.1681 0.8050 0.1942 0.042 Uiso 1 1 calc R
C104 C 0.21854(10) 0.75587(19) 0.23834(12) 0.0346(7) Uani 1 1 d .
C105 C 0.24279(10) 0.70324(19) 0.23763(12) 0.0336(7) Uani 1 1 d .
H10B H 0.2658 0.6925 0.2673 0.040 Uiso 1 1 calc R
C106 C 0.23542(10) 0.66610(17) 0.19654(12) 0.0309(6) Uani 1 1 d .
C110 C 0.26328(11) 0.6103(2) 0.19812(13) 0.0383(8) Uani 1 1 d .
C111 C 0.29832(12) 0.6011(3) 0.24919(15) 0.0524(11) Uani 1 1 d .
H11A H 0.2900 0.5885 0.2716 0.079 Uiso 1 1 calc R
H11B H 0.3128 0.6457 0.2597 0.079 Uiso 1 1 calc R
H11C H 0.3146 0.5631 0.2490 0.079 Uiso 1 1 calc R
C112 C 0.24321(14) 0.5375(2) 0.18184(17) 0.0551(11) Uani 1 1 d .
H11D H 0.2352 0.5222 0.2042 0.083 Uiso 1 1 calc R
H11E H 0.2610 0.5024 0.1820 0.083 Uiso 1 1 calc R
H11F H 0.2206 0.5415 0.1490 0.083 Uiso 1 1 calc R
C113 C 0.27774(12) 0.6331(2) 0.16460(15) 0.0491(10) Uani 1 1 d .
H11G H 0.2880 0.6816 0.1729 0.074 Uiso 1 1 calc R
H11H H 0.2564 0.6318 0.1307 0.074 Uiso 1 1 calc R
H11I H 0.2979 0.6004 0.1689 0.074 Uiso 1 1 calc R
C120 C 0.22964(12) 0.7936(2) 0.28603(13) 0.0418(8) Uani 1 1 d .
C121 C 0.20027(13) 0.8497(2) 0.27867(15) 0.0487(10) Uani 1 1 d .
H12D H 0.1987 0.8859 0.2559 0.073 Uiso 1 1 calc R
H12E H 0.2081 0.8721 0.3098 0.073 Uiso 1 1 calc R
H12F H 0.1752 0.8271 0.2655 0.073 Uiso 1 1 calc R
C122 C 0.23195(17) 0.7380(3) 0.32239(16) 0.0635(13) Uani 1 1 d .
H12G H 0.2066 0.7169 0.3099 0.095 Uiso 1 1 calc R
H12H H 0.2405 0.7611 0.3536 0.095 Uiso 1 1 calc R
H12I H 0.2502 0.7007 0.3268 0.095 Uiso 1 1 calc R
C123 C 0.26850(13) 0.8302(3) 0.30654(17) 0.0604(12) Uani 1 1 d .
H12J H 0.2668 0.8656 0.2832 0.091 Uiso 1 1 calc R
H12K H 0.2879 0.7946 0.3124 0.091 Uiso 1 1 calc R
H12L H 0.2756 0.8539 0.3371 0.091 Uiso 1 1 calc R
C202 C 0.10889(10) 0.83114(19) -0.24004(12) 0.0337(7) Uani 1 1 d .
C203 C 0.10233(10) 0.8923(2) -0.26860(12) 0.0370(7) Uani 1 1 d .
H20A H 0.1090 0.8916 -0.2926 0.044 Uiso 1 1 calc R
C201 C 0.09901(9) 0.83038(18) -0.20404(11) 0.0316(7) Uani 1 1 d .
C204 C 0.08646(10) 0.95308(19) -0.26252(12) 0.0361(7) Uani 1 1 d .
C205 C 0.07760(10) 0.95172(19) -0.22618(13) 0.0370(7) Uani 1 1 d .
H20B H 0.0671 0.9936 -0.2213 0.044 Uiso 1 1 calc R
C206 C 0.08313(10) 0.89367(19) -0.19686(12) 0.0336(7) Uani 1 1 d .
C210 C 0.07380(12) 0.8960(2) -0.15662(14) 0.0421(8) Uani 1 1 d .
C211 C 0.04272(14) 0.8409(3) -0.1671(2) 0.0576(11) Uani 1 1 d .
H21A H 0.0514 0.7935 -0.1700 0.086 Uiso 1 1 calc R
H21B H 0.0191 0.8531 -0.1975 0.086 Uiso 1 1 calc R
H21C H 0.0379 0.8408 -0.1405 0.086 Uiso 1 1 calc R
C212 C 0.05835(18) 0.9700(3) -0.1543(2) 0.0646(13) Uani 1 1 d .
H21D H 0.0773 1.0065 -0.1486 0.097 Uiso 1 1 calc R
H21E H 0.0534 0.9707 -0.1278 0.097 Uiso 1 1 calc R
H21F H 0.0345 0.9796 -0.1851 0.097 Uiso 1 1 calc R
C213 C 0.10989(14) 0.8817(2) -0.10698(14) 0.0520(10) Uani 1 1 d .
H21G H 0.1304 0.9141 -0.1021 0.078 Uiso 1 1 calc R
H21H H 0.1181 0.8323 -0.1057 0.078 Uiso 1 1 calc R
H21I H 0.1043 0.8894 -0.0814 0.078 Uiso 1 1 calc R
C220 C 0.07949(11) 1.0207(2) -0.29306(14) 0.0421(8) Uani 1 1 d .
C221 C 0.1077(3) 1.0764(5) -0.2619(3) 0.184(7) Uani 1 1 d .
H22D H 0.1041 1.1189 -0.2814 0.276 Uiso 1 1 calc R
H22E H 0.1338 1.0581 -0.2483 0.276 Uiso 1 1 calc R
H22F H 0.1037 1.0888 -0.2354 0.276 Uiso 1 1 calc R
C222 C 0.0398(2) 1.0466(5) -0.3136(4) 0.134(4) Uani 1 1 d .
H22G H 0.0352 1.0873 -0.3349 0.201 Uiso 1 1 calc R
H22H H 0.0363 1.0612 -0.2872 0.201 Uiso 1 1 calc R
H22I H 0.0218 1.0083 -0.3323 0.201 Uiso 1 1 calc R
C223 C 0.0851(5) 1.0074(5) -0.3350(4) 0.193(7) Uani 1 1 d .
H22J H 0.0708 1.0431 -0.3603 0.290 Uiso 1 1 calc R
H22K H 0.0757 0.9597 -0.3482 0.290 Uiso 1 1 calc R
H22L H 0.1124 1.0108 -0.3236 0.290 Uiso 1 1 calc R
C301 C 0.32555(9) 0.47129(17) -0.02836(12) 0.0300(6) Uani 1 1 d .
C302 C 0.35353(10) 0.44314(18) 0.01755(12) 0.0331(7) Uani 1 1 d .
C303 C 0.39141(10) 0.4313(2) 0.02953(13) 0.0384(8) Uani 1 1 d .
H30A H 0.4094 0.4115 0.0603 0.046 Uiso 1 1 calc R
C304 C 0.40296(11) 0.4478(2) -0.00231(14) 0.0409(8) Uani 1 1 d .
C305 C 0.37514(11) 0.4778(2) -0.04702(14) 0.0398(8) Uani 1 1 d .
H30B H 0.3828 0.4902 -0.0691 0.048 Uiso 1 1 calc R
C306 C 0.33745(10) 0.49052(18) -0.06115(13) 0.0343(7) Uani 1 1 d .
C310 C 0.30858(12) 0.5243(2) -0.11041(14) 0.0422(8) Uani 1 1 d .
C311 C 0.32710(14) 0.5412(3) -0.14014(16) 0.0564(11) Uani 1 1 d .
H31A H 0.3486 0.5742 -0.1218 0.085 Uiso 1 1 calc R
H31B H 0.3080 0.5632 -0.1710 0.085 Uiso 1 1 calc R
H31C H 0.3365 0.4971 -0.1465 0.085 Uiso 1 1 calc R
C312 C 0.27549(13) 0.4724(3) -0.14092(15) 0.0536(11) Uani 1 1 d .
H31D H 0.2616 0.4630 -0.1244 0.080 Uiso 1 1 calc R
H31E H 0.2858 0.4276 -0.1450 0.080 Uiso 1 1 calc R
H31F H 0.2580 0.4934 -0.1728 0.080 Uiso 1 1 calc R
C313 C 0.29304(13) 0.5941(2) -0.10233(16) 0.0513(10) Uani 1 1 d .
H31G H 0.2758 0.5832 -0.0907 0.077 Uiso 1 1 calc R
H31H H 0.2790 0.6204 -0.1330 0.077 Uiso 1 1 calc R
H31I H 0.3144 0.6232 -0.0781 0.077 Uiso 1 1 calc R
C320 C 0.44463(11) 0.4378(3) 0.01135(16) 0.0503(10) Uani 1 1 d .
C321 C 0.44725(17) 0.4099(6) -0.0295(2) 0.130(4) Uani 1 1 d .
H32D H 0.4413 0.4481 -0.0531 0.194 Uiso 1 1 calc R
H32E H 0.4289 0.3709 -0.0452 0.194 Uiso 1 1 calc R
H32F H 0.4733 0.3924 -0.0173 0.194 Uiso 1 1 calc R
C322 C 0.46449(19) 0.5088(4) 0.0267(4) 0.125(4) Uani 1 1 d .
H32G H 0.4569 0.5379 -0.0021 0.187 Uiso 1 1 calc R
H32H H 0.4923 0.5016 0.0447 0.187 Uiso 1 1 calc R
H32I H 0.4572 0.5332 0.0474 0.187 Uiso 1 1 calc R
C323 C 0.46828(17) 0.3915(5) 0.0579(3) 0.097(2) Uani 1 1 d .
H32J H 0.4947 0.3875 0.0656 0.146 Uiso 1 1 calc R
H32K H 0.4569 0.3440 0.0522 0.146 Uiso 1 1 calc R
H32L H 0.4681 0.4140 0.0850 0.146 Uiso 1 1 calc R
C401 C 0.1280(3) 0.5041(5) 0.0915(4) 0.121(3) Uani 1 1 d .
H40A H 0.1061 0.4846 0.0920 0.182 Uiso 1 1 calc R
H40B H 0.1512 0.4996 0.1237 0.182 Uiso 1 1 calc R
H40C H 0.1314 0.4778 0.0678 0.182 Uiso 1 1 calc R
C402 C 0.03623(17) 0.6848(4) -0.2733(2) 0.093(2) Uani 1 1 d .
H40D H 0.0467 0.7136 -0.2889 0.139 Uiso 1 1 calc R
H40E H 0.0253 0.7161 -0.2595 0.139 Uiso 1 1 calc R
H40F H 0.0162 0.6532 -0.2974 0.139 Uiso 1 1 calc R
C403 C 0.22046(15) 0.3154(2) -0.0573(2) 0.0670(14) Uani 1 1 d .
H40G H 0.2196 0.2690 -0.0440 0.100 Uiso 1 1 calc R
H40H H 0.2167 0.3088 -0.0895 0.100 Uiso 1 1 calc R
H40I H 0.2001 0.3459 -0.0598 0.100 Uiso 1 1 calc R
O401 O 0.12131(11) 0.57732(19) 0.07807(16) 0.0710(10) Uani 1 1 d .
O402 O 0.06528(8) 0.64417(17) -0.23669(11) 0.0536(7) Uani 1 1 d .
O403 O 0.25617(8) 0.34747(13) -0.02644(10) 0.0433(6) Uani 1 1 d .
Cr2 Cr 0.0000 0.5000 0.0000 0.0822(4) Uani 1 2 d S
N501 N 0.0553(3) 0.6082(5) 0.0852(4) 0.131(3) Uani 1 1 d .
N502 N -0.0331(2) 0.6368(4) -0.0705(3) 0.131(3) Uani 1 1 d .
N503 N 0.0595(2) 0.4856(4) -0.0364(3) 0.122(3) Uani 1 1 d .
C501 C 0.0348(2) 0.5674(5) 0.0541(3) 0.099(2) Uani 1 1 d .
C502 C -0.0226(2) 0.5865(4) -0.0456(3) 0.099(2) Uani 1 1 d .
C503 C 0.0392(2) 0.4918(4) -0.0218(3) 0.093(2) Uani 1 1 d .
O1M O 0.31054(11) 0.2626(2) -0.02011(14) 0.0685(9) Uiso 1 1 d .
C1M C 0.32430(17) 0.2813(3) -0.0513(2) 0.0726(14) Uiso 1 1 d .
O2M O 0.12242(12) 0.8288(2) -0.35112(15) 0.0780(10) Uiso 1 1 d .
C2M C 0.14109(17) 0.8141(3) -0.3753(2) 0.0704(14) Uiso 1 1 d .
O3M O 0.1281(4) 0.4044(8) -0.2851(5) 0.135(4) Uiso 0.50 1 d P
C3M C 0.1581(3) 0.4157(7) -0.2861(4) 0.072(3) Uiso 0.50 1 d P
O4MA O 0.0591(2) 0.7586(4) -0.3743(3) 0.0603(17) Uiso 0.50 1 d P
O4MB O 0.0494(3) 0.7739(6) -0.3974(4) 0.094(3) Uiso 0.50 1 d P
C4M C 0.02556(18) 0.7978(4) -0.3837(2) 0.0777(15) Uiso 1 1 d .
O5M O -0.4236(3) 0.3125(6) -0.6404(4) 0.202(4) Uiso 1 1 d .
C5M C -0.4630(6) 0.3259(11) -0.6710(7) 0.233(8) Uiso 1 1 d .
O6M O -0.0832(3) 0.7202(7) -0.6543(4) 0.113(3) Uiso 0.50 1 d P
C6M C -0.0541(7) 0.7459(13) -0.6489(9) 0.142(7) Uiso 0.50 1 d P
O7M O 0.0941(3) 0.3503(7) -0.0197(4) 0.115(3) Uiso 0.50 1 d P
C7M C 0.0767(6) 0.3108(12) 0.0004(8) 0.138(7) Uiso 0.50 1 d P
O8M O -0.0590(5) 0.4610(10) -0.2006(7) 0.172(6) Uiso 0.50 1 d P
C8M C -0.0403(6) 0.5050(11) -0.1643(7) 0.120(6) Uiso 0.50 1 d P
O9M O 0.0843(6) 0.2585(12) -0.2142(8) 0.210(8) Uiso 0.50 1 d P
C9M C 0.1130(6) 0.2986(11) -0.2032(7) 0.114(5) Uiso 0.50 1 d P
O10M O 0.0594(4) 0.4575(7) -0.1281(5) 0.127(4) Uiso 0.50 1 d P
C10M C 0.0898(9) 0.4166(18) -0.1147(12) 0.191(11) Uiso 0.50 1 d P
O1H O 0.0174(8) 0.3381(17) -0.2744(11) 0.279(13) Uiso 0.50 1 d P
O2H O 0.1261(2) 0.2700(5) -0.0636(3) 0.157(3) Uiso 1 1 d .
O3H O 0.0380(2) 0.5258(5) -0.2163(3) 0.157(3) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O12 Mn1 O11 95.59(10) . .
O12 Mn1 N11 173.40(11) . .
O11 Mn1 N11 88.33(11) . .
O12 Mn1 N12 92.38(11) . .
O11 Mn1 N12 163.72(11) . .
N11 Mn1 N12 82.55(11) . .
O12 Mn1 N41 91.03(11) . .
O11 Mn1 N41 92.92(10) . .
N11 Mn1 N41 94.08(11) . .
N12 Mn1 N41 101.12(11) . .
O12 Mn1 O401 83.26(13) . .
O11 Mn1 O401 83.43(11) . .
N11 Mn1 O401 91.94(13) . .
N12 Mn1 O401 83.44(12) . .
N41 Mn1 O401 172.87(13) . .
O12 Mn1 Cr1 88.09(8) . .
O11 Mn1 Cr1 81.22(7) . .
N11 Mn1 Cr1 97.77(8) . .
N12 Mn1 Cr1 113.28(8) . .
N41 Mn1 Cr1 12.41(8) . .
O401 Mn1 Cr1 161.54(9) . .
O12 Mn1 Mn2 137.21(8) . .
O11 Mn1 Mn2 68.89(6) . .
N11 Mn1 Mn2 49.28(8) . .
N12 Mn1 Mn2 113.65(8) . .
N41 Mn1 Mn2 52.33(8) . .
O401 Mn1 Mn2 130.88(10) . .
Cr1 Mn1 Mn2 51.141(6) . .
O12 Mn1 Mn3 85.05(7) . .
O11 Mn1 Mn3 31.99(7) . .
N11 Mn1 Mn3 100.99(8) . .
N12 Mn1 Mn3 163.79(8) . .
N41 Mn1 Mn3 63.00(8) . .
O401 Mn1 Mn3 112.04(9) . .
Cr1 Mn1 Mn3 50.721(6) . .
Mn2 Mn1 Mn3 60.358(7) . .
O22 Mn2 O21 95.72(10) . .
O22 Mn2 N21 172.49(11) . .
O21 Mn2 N21 88.36(11) . .
O22 Mn2 N22 92.04(11) . .
O21 Mn2 N22 166.02(11) . .
N21 Mn2 N22 82.74(12) . .
O22 Mn2 N42 93.36(11) . .
O21 Mn2 N42 91.90(10) . .
N21 Mn2 N42 92.82(11) . .
N22 Mn2 N42 99.25(12) . .
O22 Mn2 O402 88.24(11) . .
O21 Mn2 O402 83.47(10) . .
N21 Mn2 O402 85.95(12) . .
N22 Mn2 O402 85.16(12) . .
N42 Mn2 O402 175.24(11) . .
O22 Mn2 Cr1 92.09(8) . .
O21 Mn2 Cr1 80.28(7) . .
N21 Mn2 Cr1 94.83(8) . .
N22 Mn2 Cr1 111.10(9) . .
N42 Mn2 Cr1 11.87(8) . .
O402 Mn2 Cr1 163.71(8) . .
O22 Mn2 Mn1 86.95(7) . .
O21 Mn2 Mn1 31.01(7) . .
N21 Mn2 Mn1 99.70(8) . .
N22 Mn2 Mn1 161.85(9) . .
N42 Mn2 Mn1 62.76(8) . .
O402 Mn2 Mn1 112.90(8) . .
Cr1 Mn2 Mn1 50.896(6) . .
O22 Mn2 Mn3 140.00(7) . .
O21 Mn2 Mn3 67.84(7) . .
N21 Mn2 Mn3 47.49(8) . .
N22 Mn2 Mn3 112.53(9) . .
N42 Mn2 Mn3 53.22(8) . .
O402 Mn2 Mn3 123.44(8) . .
Cr1 Mn2 Mn3 50.433(6) . .
Mn1 Mn2 Mn3 59.828(7) . .
O32 Mn3 O31 95.46(10) . .
O32 Mn3 N31 173.03(11) . .
O31 Mn3 N31 88.65(10) . .
O32 Mn3 N32 91.97(11) . .
O31 Mn3 N32 166.31(11) . .
N31 Mn3 N32 82.91(11) . .
O32 Mn3 N43 92.92(11) . .
O31 Mn3 N43 92.29(10) . .
N31 Mn3 N43 92.53(11) . .
N32 Mn3 N43 98.82(11) . .
O32 Mn3 O403 89.64(10) . .
O31 Mn3 O403 85.38(10) . .
N31 Mn3 O403 85.08(10) . .
N32 Mn3 O403 83.17(10) . .
N43 Mn3 O403 176.70(10) . .
O32 Mn3 Cr1 91.66(7) . .
O31 Mn3 Cr1 80.00(7) . .
N31 Mn3 Cr1 94.60(8) . .
N32 Mn3 Cr1 111.32(8) . .
N43 Mn3 Cr1 12.52(8) . .
O403 Mn3 Cr1 165.38(7) . .
O32 Mn3 Mn1 140.03(7) . .
O31 Mn3 Mn1 67.60(6) . .
N31 Mn3 Mn1 46.89(7) . .
N32 Mn3 Mn1 112.90(8) . .
N43 Mn3 Mn1 54.07(8) . .
O403 Mn3 Mn1 122.73(7) . .
Cr1 Mn3 Mn1 50.974(6) . .
O32 Mn3 Mn2 86.84(7) . .
O31 Mn3 Mn2 30.60(7) . .
N31 Mn3 Mn2 99.49(8) . .
N32 Mn3 Mn2 162.10(8) . .
N43 Mn3 Mn2 63.45(8) . .
O403 Mn3 Mn2 114.66(7) . .
Cr1 Mn3 Mn2 50.927(6) . .
Mn1 Mn3 Mn2 59.814(7) . .
C43 Cr1 C43 179.998(2) . 7_565
C43 Cr1 C41 90.43(12) . 7_565
C43 Cr1 C41 89.57(12) 7_565 7_565
C43 Cr1 C41 89.57(12) . .
C43 Cr1 C41 90.42(12) 7_565 .
C41 Cr1 C41 179.995(1) 7_565 .
C43 Cr1 C42 89.52(12) . .
C43 Cr1 C42 90.48(12) 7_565 .
C41 Cr1 C42 91.49(12) 7_565 .
C41 Cr1 C42 88.51(12) . .
C43 Cr1 C42 90.48(12) . 7_565
C43 Cr1 C42 89.52(12) 7_565 7_565
C41 Cr1 C42 88.51(12) 7_565 7_565
C41 Cr1 C42 91.49(12) . 7_565
C42 Cr1 C42 179.998(1) . 7_565
C43 Cr1 Mn3 9.44(9) . .
C43 Cr1 Mn3 170.56(9) 7_565 .
C41 Cr1 Mn3 92.37(8) 7_565 .
C41 Cr1 Mn3 87.64(8) . .
C42 Cr1 Mn3 80.25(9) . .
C42 Cr1 Mn3 99.76(9) 7_565 .
C43 Cr1 Mn1 80.26(9) . .
C43 Cr1 Mn1 99.74(9) 7_565 .
C41 Cr1 Mn1 170.65(8) 7_565 .
C41 Cr1 Mn1 9.35(8) . .
C42 Cr1 Mn1 87.58(8) . .
C42 Cr1 Mn1 92.42(8) 7_565 .
Mn3 Cr1 Mn1 78.304(7) . .
C43 Cr1 Mn2 88.07(9) . .
C43 Cr1 Mn2 91.92(9) 7_565 .
C41 Cr1 Mn2 101.00(8) 7_565 .
C41 Cr1 Mn2 79.00(8) . .
C42 Cr1 Mn2 9.62(8) . .
C42 Cr1 Mn2 170.38(8) 7_565 .
Mn3 Cr1 Mn2 78.640(7) . .
Mn1 Cr1 Mn2 77.964(8) . .
C1 O11 Mn1 121.9(2) . .
C101 O12 Mn1 131.2(2) . .
C3 O21 Mn2 123.7(2) . .
C201 O22 Mn2 131.3(2) . .
C5 O31 Mn3 123.89(19) . .
C301 O32 Mn3 131.4(2) . .
C11 N11 C13 123.2(3) . .
C11 N11 Mn1 125.0(2) . .
C13 N11 Mn1 111.7(2) . .
C17 N12 C14 121.4(3) . .
C17 N12 Mn1 124.1(2) . .
C14 N12 Mn1 114.5(2) . .
C21 N21 C23 122.7(3) . .
C21 N21 Mn2 125.6(2) . .
C23 N21 Mn2 111.4(2) . .
C27 N22 C24 121.0(3) . .
C27 N22 Mn2 124.7(2) . .
C24 N22 Mn2 114.3(2) . .
C31 N31 C33 122.5(3) . .
C31 N31 Mn3 125.8(2) . .
C33 N31 Mn3 111.2(2) . .
C37 N32 C34 121.0(3) . .
C37 N32 Mn3 124.4(2) . .
C34 N32 Mn3 114.6(2) . .
N41 C41 Cr1 176.7(3) . .
N42 C42 Cr1 175.8(3) . .
N43 C43 Cr1 177.3(3) . .
O11 C1 C2 122.6(3) . .
O11 C1 C6 117.0(3) . .
C2 C1 C6 120.4(3) . .
C1 C2 C3 119.0(3) . .
C1 C2 C11 120.9(3) . .
C3 C2 C11 120.1(3) . .
O21 C3 C4 121.7(3) . .
O21 C3 C2 117.8(3) . .
C4 C3 C2 120.5(3) . .
C3 C4 C5 119.2(3) . .
C3 C4 C21 121.0(3) . .
C5 C4 C21 119.8(3) . .
O31 C5 C6 121.9(3) . .
O31 C5 C4 117.9(3) . .
C6 C5 C4 120.2(3) . .
C5 C6 C1 119.2(3) . .
C5 C6 C31 121.1(3) . .
C1 C6 C31 119.6(3) . .
N11 C11 C2 120.5(3) . .
N11 C11 C12 118.9(3) . .
C2 C11 C12 120.4(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 108.0(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 107.8(3) . .
N12 C14 C16 113.7(3) . .
C15 C14 C16 111.6(3) . .
N12 C14 C13 104.7(3) . .
C15 C14 C13 110.1(3) . .
C16 C14 C13 108.6(3) . .
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 116.6 . .
C102 C17 H17A 116.6 . .
N21 C21 C4 121.1(3) . .
N21 C21 C22 119.2(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 108.3(3) . .
N21 C23 H23A 110.0 . .
C24 C23 H23A 110.0 . .
N21 C23 H23B 110.0 . .
C24 C23 H23B 110.0 . .
H23A C23 H23B 108.4 . .
N22 C24 C25 107.3(3) . .
N22 C24 C23 105.8(3) . .
C25 C24 C23 110.6(3) . .
N22 C24 C26 113.2(3) . .
C25 C24 C26 111.1(3) . .
C23 C24 C26 108.7(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 126.7(3) . .
N22 C27 H27A 116.6 . .
C202 C27 H27A 116.6 . .
N31 C31 C6 121.1(3) . .
N31 C31 C32 119.4(3) . .
C6 C31 C32 119.2(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 108.7(2) . .
N31 C33 H33A 109.9 . .
C34 C33 H33A 109.9 . .
N31 C33 H33B 109.9 . .
C34 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
N32 C34 C36 113.2(3) . .
N32 C34 C35 107.4(3) . .
C36 C34 C35 111.3(3) . .
N32 C34 C33 105.4(2) . .
C36 C34 C33 109.3(3) . .
C35 C34 C33 110.0(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 127.1(3) . .
N32 C37 H37A 116.5 . .
C302 C37 H37A 116.5 . .
C41 N41 Mn1 160.6(3) . .
C42 N42 Mn2 162.8(3) . .
C43 N43 Mn3 160.6(3) . .
O12 C101 C102 122.4(3) . .
O12 C101 C106 118.6(3) . .
C102 C101 C106 119.1(3) . .
C101 C102 C103 120.2(3) . .
C101 C102 C17 123.1(3) . .
C103 C102 C17 116.7(3) . .
C104 C103 C102 121.7(3) . .
C104 C103 H10A 119.2 . .
C102 C103 H10A 119.2 . .
C103 C104 C105 116.8(3) . .
C103 C104 C120 123.1(3) . .
C105 C104 C120 120.1(3) . .
C106 C105 C104 124.6(3) . .
C106 C105 H10B 117.7 . .
C104 C105 H10B 117.7 . .
C105 C106 C101 117.7(3) . .
C105 C106 C110 121.9(3) . .
C101 C106 C110 120.4(3) . .
C111 C110 C106 112.0(3) . .
C111 C110 C112 107.4(3) . .
C106 C110 C112 110.0(3) . .
C111 C110 C113 107.6(3) . .
C106 C110 C113 110.0(3) . .
C112 C110 C113 109.8(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 . .
C121 C120 C123 108.4(4) . .
C121 C120 C104 111.7(3) . .
C123 C120 C104 109.6(3) . .
C121 C120 C122 108.3(3) . .
C123 C120 C122 109.9(4) . .
C104 C120 C122 108.8(3) . .
C120 C121 H12D 109.5 . .
C120 C121 H12E 109.5 . .
H12D C121 H12E 109.5 . .
C120 C121 H12F 109.5 . .
H12D C121 H12F 109.5 . .
H12E C121 H12F 109.5 . .
C120 C122 H12G 109.5 . .
C120 C122 H12H 109.5 . .
H12G C122 H12H 109.5 . .
C120 C122 H12I 109.5 . .
H12G C122 H12I 109.5 . .
H12H C122 H12I 109.5 . .
C120 C123 H12J 109.5 . .
C120 C123 H12K 109.5 . .
H12J C123 H12K 109.5 . .
C120 C123 H12L 109.5 . .
H12J C123 H12L 109.5 . .
H12K C123 H12L 109.5 . .
C203 C202 C201 120.6(3) . .
C203 C202 C27 116.7(3) . .
C201 C202 C27 122.7(3) . .
C204 C203 C202 121.5(3) . .
C204 C203 H20A 119.2 . .
C202 C203 H20A 119.2 . .
O22 C201 C202 122.2(3) . .
O22 C201 C206 119.4(3) . .
C202 C201 C206 118.3(3) . .
C203 C204 C205 117.0(3) . .
C203 C204 C220 122.2(3) . .
C205 C204 C220 120.7(3) . .
C206 C205 C204 124.7(3) . .
C206 C205 H20B 117.7 . .
C204 C205 H20B 117.7 . .
C205 C206 C201 117.8(3) . .
C205 C206 C210 122.3(3) . .
C201 C206 C210 119.9(3) . .
C213 C210 C211 110.2(4) . .
C213 C210 C206 110.5(3) . .
C211 C210 C206 109.8(3) . .
C213 C210 C212 107.6(4) . .
C211 C210 C212 107.7(4) . .
C206 C210 C212 110.9(3) . .
C210 C211 H21A 109.5 . .
C210 C211 H21B 109.5 . .
H21A C211 H21B 109.5 . .
C210 C211 H21C 109.5 . .
H21A C211 H21C 109.5 . .
H21B C211 H21C 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 H21G 109.5 . .
C210 C213 H21H 109.5 . .
H21G C213 H21H 109.5 . .
C210 C213 H21I 109.5 . .
H21G C213 H21I 109.5 . .
H21H C213 H21I 109.5 . .
C222 C220 C221 110.6(8) . .
C222 C220 C223 107.5(7) . .
C221 C220 C223 107.2(8) . .
C222 C220 C204 110.4(4) . .
C221 C220 C204 109.0(4) . .
C223 C220 C204 112.1(4) . .
C220 C221 H22D 109.5 . .
C220 C221 H22E 109.5 . .
H22D C221 H22E 109.5 . .
C220 C221 H22F 109.5 . .
H22D C221 H22F 109.5 . .
H22E C221 H22F 109.5 . .
C220 C222 H22G 109.5 . .
C220 C222 H22H 109.5 . .
H22G C222 H22H 109.5 . .
C220 C222 H22I 109.5 . .
H22G C222 H22I 109.5 . .
H22H C222 H22I 109.5 . .
C220 C223 H22J 109.5 . .
C220 C223 H22K 109.5 . .
H22J C223 H22K 109.5 . .
C220 C223 H22L 109.5 . .
H22J C223 H22L 109.5 . .
H22K C223 H22L 109.5 . .
O32 C301 C302 122.2(3) . .
O32 C301 C306 119.8(3) . .
C302 C301 C306 118.0(3) . .
C303 C302 C301 121.1(3) . .
C303 C302 C37 116.4(3) . .
C301 C302 C37 122.6(3) . .
C304 C303 C302 121.5(3) . .
C304 C303 H30A 119.3 . .
C302 C303 H30A 119.3 . .
C303 C304 C305 116.7(3) . .
C303 C304 C320 121.7(4) . .
C305 C304 C320 121.6(3) . .
C306 C305 C304 124.8(3) . .
C306 C305 H30B 117.6 . .
C304 C305 H30B 117.6 . .
C305 C306 C301 118.0(3) . .
C305 C306 C310 122.2(3) . .
C301 C306 C310 119.9(3) . .
C312 C310 C306 110.1(3) . .
C312 C310 C313 110.2(4) . .
C306 C310 C313 109.7(3) . .
C312 C310 C311 106.7(3) . .
C306 C310 C311 111.7(3) . .
C313 C310 C311 108.3(3) . .
C310 C311 H31A 109.5 . .
C310 C311 H31B 109.5 . .
H31A C311 H31B 109.5 . .
C310 C311 H31C 109.5 . .
H31A C311 H31C 109.5 . .
H31B C311 H31C 109.5 . .
C310 C312 H31D 109.5 . .
C310 C312 H31E 109.5 . .
H31D C312 H31E 109.5 . .
C310 C312 H31F 109.5 . .
H31D C312 H31F 109.5 . .
H31E C312 H31F 109.5 . .
C310 C313 H31G 109.5 . .
C310 C313 H31H 109.5 . .
H31G C313 H31H 109.5 . .
C310 C313 H31I 109.5 . .
H31G C313 H31I 109.5 . .
H31H C313 H31I 109.5 . .
C321 C320 C322 109.1(6) . .
C321 C320 C304 112.2(4) . .
C322 C320 C304 108.3(4) . .
C321 C320 C323 111.6(6) . .
C322 C320 C323 102.8(6) . .
C304 C320 C323 112.3(4) . .
C320 C321 H32D 109.5 . .
C320 C321 H32E 109.5 . .
H32D C321 H32E 109.5 . .
C320 C321 H32F 109.5 . .
H32D C321 H32F 109.5 . .
H32E C321 H32F 109.5 . .
C320 C322 H32G 109.5 . .
C320 C322 H32H 109.5 . .
H32G C322 H32H 109.5 . .
C320 C322 H32I 109.5 . .
H32G C322 H32I 109.5 . .
H32H C322 H32I 109.5 . .
C320 C323 H32J 109.5 . .
C320 C323 H32K 109.5 . .
H32J C323 H32K 109.5 . .
C320 C323 H32L 109.5 . .
H32J C323 H32L 109.5 . .
H32K C323 H32L 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 . .
O402 C402 H40D 109.5 . .
O402 C402 H40E 109.5 . .
H40D C402 H40E 109.5 . .
O402 C402 H40F 109.5 . .
H40D C402 H40F 109.5 . .
H40E C402 H40F 109.5 . .
O403 C403 H40G 109.5 . .
O403 C403 H40H 109.5 . .
H40G C403 H40H 109.5 . .
O403 C403 H40I 109.5 . .
H40G C403 H40I 109.5 . .
H40H C403 H40I 109.5 . .
C401 O401 Mn1 129.5(4) . .
C402 O402 Mn2 126.6(3) . .
C403 O403 Mn3 124.7(3) . .
C501 Cr2 C501 179.995(2) 5_565 .
C501 Cr2 C502 88.6(3) 5_565 5_565
C501 Cr2 C502 91.4(3) . 5_565
C501 Cr2 C502 91.4(3) 5_565 .
C501 Cr2 C502 88.6(3) . .
C502 Cr2 C502 179.993(1) 5_565 .
C501 Cr2 C503 88.7(3) 5_565 .
C501 Cr2 C503 91.3(3) . .
C502 Cr2 C503 92.7(3) 5_565 .
C502 Cr2 C503 87.3(3) . .
C501 Cr2 C503 91.3(3) 5_565 5_565
C501 Cr2 C503 88.7(3) . 5_565
C502 Cr2 C503 87.3(3) 5_565 5_565
C502 Cr2 C503 92.7(3) . 5_565
C503 Cr2 C503 179.997(1) . 5_565
N501 C501 Cr2 178.3(8) . .
N502 C502 Cr2 175.7(7) . .
N503 C503 Cr2 176.2(9) . .
O4MB O4MA C4M 67.8(12) . .
O4MA O4MB C4M 83.5(13) . .
O4MB C4M O4MA 28.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O12 1.869(2) .
Mn1 O11 1.894(2) .
Mn1 N11 1.964(3) .
Mn1 N12 1.988(3) .
Mn1 N41 2.211(3) .
Mn1 O401 2.400(3) .
Mn1 Cr1 5.3531(5) .
Mn1 Mn2 6.7466(7) .
Mn1 Mn3 6.7475(7) .
Mn2 O22 1.865(2) .
Mn2 O21 1.900(2) .
Mn2 N21 1.970(3) .
Mn2 N22 1.991(3) .
Mn2 N42 2.218(3) .
Mn2 O402 2.384(3) .
Mn2 Cr1 5.3716(5) .
Mn2 Mn3 6.7836(7) .
Mn3 O32 1.875(2) .
Mn3 O31 1.892(2) .
Mn3 N31 1.977(3) .
Mn3 N32 1.987(3) .
Mn3 N43 2.199(3) .
Mn3 O403 2.348(2) .
Mn3 Cr1 5.3339(5) .
Cr1 C43 2.072(3) .
Cr1 C43 2.072(3) 7_565
Cr1 C41 2.083(3) 7_565
Cr1 C41 2.083(3) .
Cr1 C42 2.086(3) .
Cr1 C42 2.086(3) 7_565
O11 C1 1.307(4) .
O12 C101 1.310(4) .
O21 C3 1.309(4) .
O22 C201 1.314(4) .
O31 C5 1.310(4) .
O32 C301 1.308(4) .
N11 C11 1.313(4) .
N11 C13 1.470(4) .
N12 C17 1.293(4) .
N12 C14 1.495(4) .
N21 C21 1.301(4) .
N21 C23 1.472(4) .
N22 C27 1.279(5) .
N22 C24 1.499(4) .
N31 C31 1.293(4) .
N31 C33 1.473(4) .
N32 C37 1.286(4) .
N32 C34 1.496(4) .
C41 N41 1.147(4) .
C42 N42 1.149(4) .
C43 N43 1.151(4) .
C1 C2 1.418(4) .
C1 C6 1.435(4) .
C2 C3 1.426(4) .
C2 C11 1.450(4) .
C3 C4 1.423(4) .
C4 C5 1.428(4) .
C4 C21 1.455(4) .
C5 C6 1.416(4) .
C6 C31 1.456(4) .
C11 C12 1.510(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.537(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.523(5) .
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 1.434(5) .
C17 H17A 0.9500 .
C21 C22 1.515(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.527(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.527(6) .
C24 C26 1.534(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 1.441(5) .
C27 H27A 0.9500 .
C31 C32 1.520(4) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.538(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C36 1.527(5) .
C34 C35 1.528(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 1.439(5) .
C37 H37A 0.9500 .
C101 C102 1.416(5) .
C101 C106 1.424(5) .
C102 C103 1.416(5) .
C103 C104 1.376(5) .
C103 H10A 0.9500 .
C104 C105 1.411(5) .
C104 C120 1.536(5) .
C105 C106 1.388(4) .
C105 H10B 0.9500 .
C106 C110 1.531(5) .
C110 C111 1.528(5) .
C110 C112 1.540(6) .
C110 C113 1.546(6) .
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 C121 1.521(5) .
C120 C123 1.530(6) .
C120 C122 1.539(6) .
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 .
C202 C203 1.409(5) .
C202 C201 1.421(5) .
C203 C204 1.379(5) .
C203 H20A 0.9500 .
C201 C206 1.432(5) .
C204 C205 1.402(5) .
C204 C220 1.541(5) .
C205 C206 1.384(5) .
C205 H20B 0.9500 .
C206 C210 1.540(5) .
C210 C213 1.533(6) .
C210 C211 1.536(6) .
C210 C212 1.544(6) .
C211 H21A 0.9800 .
C211 H21B 0.9800 .
C211 H21C 0.9800 .
C212 H21D 0.9800 .
C212 H21E 0.9800 .
C212 H21F 0.9800 .
C213 H21G 0.9800 .
C213 H21H 0.9800 .
C213 H21I 0.9800 .
C220 C222 1.479(7) .
C220 C221 1.492(8) .
C220 C223 1.512(8) .
C221 H22D 0.9800 .
C221 H22E 0.9800 .
C221 H22F 0.9800 .
C222 H22G 0.9800 .
C222 H22H 0.9800 .
C222 H22I 0.9800 .
C223 H22J 0.9800 .
C223 H22K 0.9800 .
C223 H22L 0.9800 .
C301 C302 1.420(5) .
C301 C306 1.429(5) .
C302 C303 1.407(5) .
C303 C304 1.377(5) .
C303 H30A 0.9500 .
C304 C305 1.408(6) .
C304 C320 1.535(5) .
C305 C306 1.383(5) .
C305 H30B 0.9500 .
C306 C310 1.538(5) .
C310 C312 1.537(6) .
C310 C313 1.539(6) .
C310 C311 1.541(5) .
C311 H31A 0.9800 .
C311 H31B 0.9800 .
C311 H31C 0.9800 .
C312 H31D 0.9800 .
C312 H31E 0.9800 .
C312 H31F 0.9800 .
C313 H31G 0.9800 .
C313 H31H 0.9800 .
C313 H31I 0.9800 .
C320 C321 1.479(7) .
C320 C322 1.506(8) .
C320 C323 1.559(8) .
C321 H32D 0.9800 .
C321 H32E 0.9800 .
C321 H32F 0.9800 .
C322 H32G 0.9800 .
C322 H32H 0.9800 .
C322 H32I 0.9800 .
C323 H32J 0.9800 .
C323 H32K 0.9800 .
C323 H32L 0.9800 .
C401 O401 1.425(9) .
C401 H40A 0.9800 .
C401 H40B 0.9800 .
C401 H40C 0.9800 .
C402 O402 1.387(6) .
C402 H40D 0.9800 .
C402 H40E 0.9800 .
C402 H40F 0.9800 .
C403 O403 1.404(5) .
C403 H40G 0.9800 .
C403 H40H 0.9800 .
C403 H40I 0.9800 .
Cr2 C501 2.020(10) 5_565
Cr2 C501 2.021(10) .
Cr2 C502 2.060(7) 5_565
Cr2 C502 2.060(7) .
Cr2 C503 2.073(8) .
Cr2 C503 2.073(7) 5_565
N501 C501 1.191(11) .
N502 C502 1.167(9) .
N503 C503 1.159(9) .
O1M C1M 1.435(7) .
O2M C2M 1.380(7) .
O3M C3M 1.265(17) .
O4MA O4MB 0.698(11) .
O4MA C4M 1.444(10) .
O4MB C4M 1.346(12) .
O5M C5M 1.41(2) .
O6M C6M 1.21(2) .
O7M C7M 1.40(2) .
O8M C8M 1.31(2) .
O9M C9M 1.28(2) .
O10M C10M 1.33(3) .
