#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:22:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330666.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_4330666
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_moiety
'C150 H192 Cr Mn6 N12 O18 , 3(C3 H5 O3) , 9(C H4 O)'
_chemical_formula_sum            'C168 H267 Cr Mn6 N18 O36'
_chemical_formula_weight         3496.64
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   32.2060(3)
_cell_length_b                   32.2060(3)
_cell_length_c                   31.7890(3)
_cell_measurement_reflns_used    214602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.91
_cell_volume                     28554.9(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2004)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            382681
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.9319
_exptl_absorpt_correction_T_min  0.8334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       plates
_exptl_crystal_F_000             11178
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         12425
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0674P)²+148.8985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                10184
_reflns_number_total             12425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301406j_si_002_5.cif
_cod_data_source_block           gl1777
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4330666
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Mn1 Mn -0.044169(16) -0.139080(15) 0.888818(14) 0.02370(12) Uani 1 1 d . . .
Cr1 Cr 0.0000 0.0000 1.0000 0.0215(2) Uani 1 6 d S . .
O11 O 0.00051(7) -0.08444(7) 0.85808(6) 0.0238(4) Uani 1 1 d . . .
O12 O 0.00035(8) -0.15744(7) 0.90541(7) 0.0288(5) Uani 1 1 d . . .
N11 N -0.09589(9) -0.12754(9) 0.86957(8) 0.0264(5) Uani 1 1 d . . .
N12 N -0.09852(9) -0.19770(9) 0.91345(9) 0.0300(6) Uani 1 1 d . . .
C1 C -0.00072(10) -0.04433(10) 0.85529(8) 0.0219(6) Uani 1 1 d . . .
C2 C -0.04445(10) -0.04411(10) 0.85396(8) 0.0221(6) Uani 1 1 d . . .
C11 C -0.09045(10) -0.08844(10) 0.85237(9) 0.0236(6) Uani 1 1 d . . .
C12 C -0.13171(11) -0.09050(11) 0.82817(10) 0.0300(7) Uani 1 1 d . . .
H12B H -0.1472 -0.1199 0.8113 0.045 Uiso 1 1 calc R . .
H12A H -0.1197 -0.0626 0.8096 0.045 Uiso 1 1 calc R . .
H12C H -0.1550 -0.0904 0.8479 0.045 Uiso 1 1 calc R . .
C13 C -0.14238(11) -0.17233(11) 0.86936(12) 0.0349(7) Uani 1 1 d . . .
H13A H -0.1449 -0.1913 0.8440 0.042 Uiso 1 1 calc R . .
H13B H -0.1688 -0.1650 0.8686 0.042 Uiso 1 1 calc R . .
C14 C -0.14647(12) -0.20103(12) 0.90885(12) 0.0381(8) Uani 1 1 d . . .
C15 C -0.15459(15) -0.17817(14) 0.94776(14) 0.0506(10) Uani 1 1 d . . .
H15A H -0.1278 -0.1453 0.9509 0.076 Uiso 1 1 calc R . .
H15C H -0.1566 -0.1969 0.9727 0.076 Uiso 1 1 calc R . .
H15B H -0.1845 -0.1776 0.9446 0.076 Uiso 1 1 calc R . .
C16 C -0.18766(13) -0.25273(13) 0.90287(17) 0.0565(12) Uani 1 1 d . . .
H16A H -0.1790 -0.2685 0.8810 0.085 Uiso 1 1 calc R . .
H16B H -0.2167 -0.2524 0.8944 0.085 Uiso 1 1 calc R . .
H16C H -0.1936 -0.2703 0.9294 0.085 Uiso 1 1 calc R . .
C17 C -0.09414(12) -0.22938(11) 0.93456(11) 0.0342(7) Uani 1 1 d . . .
H17 H -0.1229 -0.2556 0.9452 0.041 Uiso 1 1 calc R . .
C41 C -0.01952(11) -0.05996(11) 0.96379(9) 0.0271(6) Uani 1 1 d . . .
N41 N -0.03078(10) -0.09422(10) 0.94442(8) 0.0324(6) Uani 1 1 d . . .
C101 C -0.00497(12) -0.19343(11) 0.92924(9) 0.0286(6) Uani 1 1 d . . .
C102 C -0.05068(12) -0.22957(11) 0.94380(10) 0.0314(7) Uani 1 1 d . . .
C103 C -0.05466(13) -0.26804(12) 0.96826(11) 0.0354(7) Uani 1 1 d . . .
H10 H -0.0855 -0.2919 0.9775 0.042 Uiso 1 1 calc R . .
C104 C -0.01589(13) -0.27223(12) 0.97906(10) 0.0352(7) Uani 1 1 d . . .
C105 C 0.02909(13) -0.23556(12) 0.96499(11) 0.0378(8) Uani 1 1 d . . .
H10A H 0.0566 -0.2376 0.9724 0.045 Uiso 1 1 calc R . .
C106 C 0.03609(12) -0.19640(11) 0.94088(10) 0.0335(7) Uani 1 1 d . . .
C110 C -0.02143(14) -0.31554(13) 1.00396(12) 0.0427(8) Uani 1 1 d . . .
C111 C 0.02664(17) -0.30802(16) 1.02058(16) 0.0618(12) Uani 1 1 d . . .
H11B H 0.0421 -0.2789 1.0378 0.093 Uiso 1 1 calc R . .
H11A H 0.0475 -0.3047 0.9968 0.093 Uiso 1 1 calc R . .
H11C H 0.0210 -0.3357 1.0377 0.093 Uiso 1 1 calc R . .
C112 C -0.0430(2) -0.35906(15) 0.97470(15) 0.0720(15) Uani 1 1 d . . .
H11D H -0.0200 -0.3542 0.9524 0.108 Uiso 1 1 calc R . .
H11E H -0.0725 -0.3630 0.9621 0.108 Uiso 1 1 calc R . .
H11F H -0.0503 -0.3879 0.9908 0.108 Uiso 1 1 calc R . .
C113 C -0.05374(18) -0.32501(17) 1.04199(14) 0.0620(12) Uani 1 1 d . . .
H11H H -0.0408 -0.2960 1.0594 0.093 Uiso 1 1 calc R . .
H11I H -0.0552 -0.3513 1.0586 0.093 Uiso 1 1 calc R . .
H11G H -0.0860 -0.3337 1.0325 0.093 Uiso 1 1 calc R . .
C120 C 0.08647(13) -0.15805(13) 0.92628(13) 0.0439(9) Uani 1 1 d . . .
C121 C 0.12577(15) -0.16706(16) 0.94304(18) 0.0636(13) Uani 1 1 d . . .
H12F H 0.1242 -0.1687 0.9738 0.095 Uiso 1 1 calc R . .
H12D H 0.1572 -0.1408 0.9342 0.095 Uiso 1 1 calc R . .
H12E H 0.1211 -0.1974 0.9318 0.095 Uiso 1 1 calc R . .
C122 C 0.09874(15) -0.10779(13) 0.94122(15) 0.0530(11) Uani 1 1 d . . .
H12I H 0.0963 -0.1077 0.9719 0.079 Uiso 1 1 calc R . .
H12G H 0.0763 -0.0992 0.9286 0.079 Uiso 1 1 calc R . .
H12H H 0.1315 -0.0844 0.9326 0.079 Uiso 1 1 calc R . .
C123 C 0.08893(15) -0.15801(15) 0.87803(13) 0.0501(10) Uani 1 1 d . . .
H12J H 0.0648 -0.1512 0.8663 0.075 Uiso 1 1 calc R . .
H12L H 0.0826 -0.1895 0.8682 0.075 Uiso 1 1 calc R . .
H12K H 0.1209 -0.1333 0.8688 0.075 Uiso 1 1 calc R . .
O401 O -0.05399(10) -0.18067(9) 0.82766(8) 0.0382(6) Uani 1 1 d . . .
H40G H -0.0775(18) -0.2032(18) 0.8213(16) 0.064(15) Uiso 1 1 d . . .
C401 C -0.01468(15) -0.17921(16) 0.80609(12) 0.0484(9) Uani 1 1 d . . .
H40D H -0.0216 -0.1837 0.7759 0.073 Uiso 1 1 calc R . .
H40F H -0.0095 -0.2049 0.8166 0.073 Uiso 1 1 calc R . .
H40E H 0.0142 -0.1481 0.8109 0.073 Uiso 1 1 calc R . .
Mn2 Mn -0.022378(17) -0.132193(16) 0.613105(15) 0.02724(13) Uani 1 1 d . . .
Cr2 Cr 0.0000 0.0000 0.5000 0.0312(3) Uani 1 6 d S . .
O21 O 0.01464(8) -0.07624(7) 0.64536(6) 0.0274(5) Uani 1 1 d . . .
O22 O 0.02904(8) -0.14193(8) 0.59899(7) 0.0309(5) Uani 1 1 d . . .
N22 N -0.06960(10) -0.19471(10) 0.58859(10) 0.0379(7) Uani 1 1 d . . .
N21 N -0.08065(9) -0.13124(9) 0.63161(9) 0.0310(6) Uani 1 1 d . . .
C3 C 0.00680(11) -0.04019(11) 0.64740(9) 0.0254(6) Uani 1 1 d . . .
C4 C -0.04023(11) -0.04737(11) 0.64852(9) 0.0252(6) Uani 1 1 d . . .
C21 C -0.08226(11) -0.09555(11) 0.64915(9) 0.0276(6) Uani 1 1 d . . .
C22 C -0.12697(11) -0.10490(11) 0.67259(10) 0.0316(7) Uani 1 1 d . . .
H22C H -0.1391 -0.1345 0.6890 0.047 Uiso 1 1 calc R . .
H22A H -0.1515 -0.1083 0.6524 0.047 Uiso 1 1 calc R . .
H22B H -0.1193 -0.0780 0.6916 0.047 Uiso 1 1 calc R . .
C23 C -0.12254(12) -0.18019(12) 0.63227(13) 0.0422(9) Uani 1 1 d . . .
H23A H -0.1525 -0.1786 0.6318 0.051 Uiso 1 1 calc R . .
H23B H -0.1222 -0.1968 0.6584 0.051 Uiso 1 1 calc R . .
C24 C -0.12089(13) -0.20795(14) 0.59406(14) 0.0480(10) Uani 1 1 d . . .
C25 C -0.13585(16) -0.19199(19) 0.55475(15) 0.0659(14) Uani 1 1 d . . .
H25B H -0.1148 -0.1574 0.5508 0.099 Uiso 1 1 calc R . .
H25C H -0.1691 -0.1992 0.5578 0.099 Uiso 1 1 calc R . .
H25A H -0.1333 -0.2091 0.5303 0.099 Uiso 1 1 calc R . .
C26 C -0.15320(15) -0.26167(15) 0.60338(18) 0.0687(15) Uani 1 1 d . . .
H26C H -0.1388 -0.2712 0.6258 0.103 Uiso 1 1 calc R . .
H26A H -0.1565 -0.2802 0.5779 0.103 Uiso 1 1 calc R . .
H26B H -0.1849 -0.2678 0.6123 0.103 Uiso 1 1 calc R . .
C27 C -0.05883(13) -0.22229(13) 0.56745(12) 0.0401(8) Uani 1 1 d . . .
H27 H -0.0849 -0.2509 0.5564 0.048 Uiso 1 1 calc R . .
C43 C -0.00880(12) -0.05664(13) 0.53689(10) 0.0330(7) Uani 1 1 d . . .
N43 N -0.01390(10) -0.08837(11) 0.55738(9) 0.0357(6) Uani 1 1 d . . .
C201 C 0.03043(12) -0.17462(11) 0.57495(10) 0.0296(7) Uani 1 1 d . . .
C202 C -0.01161(12) -0.21429(12) 0.55888(10) 0.0331(7) Uani 1 1 d . . .
C203 C -0.00918(13) -0.24947(12) 0.53425(11) 0.0353(7) Uani 1 1 d . . .
H20 H -0.0380 -0.2758 0.5238 0.042 Uiso 1 1 calc R . .
C204 C 0.03395(13) -0.24654(12) 0.52494(10) 0.0338(7) Uani 1 1 d . . .
C205 C 0.07523(13) -0.20663(12) 0.54101(11) 0.0359(7) Uani 1 1 d . . .
H20A H 0.1053 -0.2040 0.5348 0.043 Uiso 1 1 calc R . .
C206 C 0.07542(12) -0.17075(12) 0.56526(11) 0.0344(7) Uani 1 1 d . . .
C210 C 0.03757(13) -0.28520(12) 0.49940(11) 0.0372(8) Uani 1 1 d . . .
C211 C 0.06969(19) -0.26298(17) 0.46113(16) 0.0683(14) Uani 1 1 d . . .
H21B H 0.0705 -0.2882 0.4446 0.102 Uiso 1 1 calc R . .
H21C H 0.1022 -0.2397 0.4704 0.102 Uiso 1 1 calc R . .
H21A H 0.0570 -0.2467 0.4438 0.102 Uiso 1 1 calc R . .
C212 C 0.0562(2) -0.31021(19) 0.52721(15) 0.0767(17) Uani 1 1 d . . .
H21F H 0.0342 -0.3253 0.5509 0.115 Uiso 1 1 calc R . .
H21E H 0.0880 -0.2868 0.5379 0.115 Uiso 1 1 calc R . .
H21D H 0.0585 -0.3348 0.5109 0.115 Uiso 1 1 calc R . .
C213 C -0.01159(16) -0.32365(16) 0.48243(15) 0.0594(12) Uani 1 1 d . . .
H21I H -0.0334 -0.3396 0.5060 0.089 Uiso 1 1 calc R . .
H21H H -0.0078 -0.3474 0.4661 0.089 Uiso 1 1 calc R . .
H21G H -0.0248 -0.3085 0.4643 0.089 Uiso 1 1 calc R . .
C220 C 0.12212(13) -0.12843(14) 0.58236(13) 0.0440(9) Uani 1 1 d . . .
C221 C 0.12163(17) -0.12982(16) 0.63080(14) 0.0572(11) Uani 1 1 d . . .
H22F H 0.1176 -0.1606 0.6403 0.086 Uiso 1 1 calc R . .
H22D H 0.0950 -0.1262 0.6413 0.086 Uiso 1 1 calc R . .
H22E H 0.1520 -0.1036 0.6416 0.086 Uiso 1 1 calc R . .
C222 C 0.12793(14) -0.08066(13) 0.56692(14) 0.0475(9) Uani 1 1 d . . .
H22I H 0.1561 -0.0541 0.5803 0.071 Uiso 1 1 calc R . .
H22H H 0.0993 -0.0789 0.5743 0.071 Uiso 1 1 calc R . .
H22G H 0.1321 -0.0785 0.5363 0.071 Uiso 1 1 calc R . .
C223 C 0.16619(15) -0.13033(17) 0.5670(2) 0.0730(16) Uani 1 1 d . . .
H22L H 0.1642 -0.1602 0.5766 0.109 Uiso 1 1 calc R . .
H22K H 0.1953 -0.1029 0.5784 0.109 Uiso 1 1 calc R . .
H22J H 0.1673 -0.1291 0.5362 0.109 Uiso 1 1 calc R . .
O402 O -0.0251(2) -0.1712(2) 0.67710(18) 0.0305(15) Uiso 0.50 1 d P A 1
C402 C 0.0049(5) -0.1851(5) 0.6905(4) 0.093(4) Uiso 0.50 1 d P A 1
H40A H 0.0292 -0.1602 0.7086 0.140 Uiso 0.50 1 calc PR A 1
H40B H 0.0206 -0.1904 0.6663 0.140 Uiso 0.50 1 calc PR A 1
H40C H -0.0128 -0.2150 0.7064 0.140 Uiso 0.50 1 calc PR A 1
C42B C -0.0305(4) -0.2146(4) 0.6824(3) 0.065(2) Uiso 0.50 1 d P B 2
H42A H -0.0105 -0.2064 0.7076 0.097 Uiso 0.50 1 calc PR B 2
H42B H -0.0140 -0.2196 0.6587 0.097 Uiso 0.50 1 calc PR B 2
H42C H -0.0611 -0.2440 0.6874 0.097 Uiso 0.50 1 calc PR B 2
O42B O -0.0389(2) -0.1781(2) 0.6731(2) 0.0401(18) Uiso 0.50 1 d P B 2
C20L C -0.2111(2) -0.3041(2) 0.7189(2) 0.100(2) Uani 1 1 d . . .
H20C H -0.1828 -0.3053 0.7095 0.150 Uiso 1 1 calc R . .
H20B H -0.2135 -0.2792 0.7033 0.150 Uiso 1 1 calc R . .
H20D H -0.2399 -0.3353 0.7138 0.150 Uiso 1 1 calc R . .
C21L C -0.20684(17) -0.29279(17) 0.76541(17) 0.0668(13) Uani 1 1 d . . .
H21 H -0.2343 -0.2884 0.7741 0.080 Uiso 1 1 calc R . .
C22L C -0.16036(17) -0.24686(18) 0.77443(16) 0.0638(13) Uani 1 1 d . . .
O21L O -0.20839(12) -0.33066(12) 0.78912(12) 0.0775(10) Uani 1 1 d . . .
H21J H -0.2082 -0.3248 0.8149 0.116 Uiso 1 1 calc R . .
O22L O -0.13131(13) -0.25236(13) 0.79742(14) 0.0874(12) Uani 1 1 d . . .
O23L O -0.15377(11) -0.20792(12) 0.75887(12) 0.0690(9) Uani 1 1 d . . .
O1M O -0.06645(10) -0.14161(10) 0.73215(8) 0.0450(6) Uani 1 1 d D . .
C1M C -0.04106(14) -0.09677(13) 0.75293(11) 0.0418(8) Uani 1 1 d D . .
H1MC H -0.0356 -0.1019 0.7823 0.063 Uiso 1 1 calc R . .
H1MB H -0.0599 -0.0805 0.7519 0.063 Uiso 1 1 calc R . .
H1MA H -0.0102 -0.0769 0.7390 0.063 Uiso 1 1 calc R . .
H1M H -0.091(2) -0.156(2) 0.749(2) 0.12(2) Uiso 1 1 d . . .
O2M O -0.2247(3) -0.1906(2) 0.7679(3) 0.086(2) Uani 0.60 1 d PDU C 1
C2M C -0.2395(6) -0.1961(8) 0.7258(4) 0.189(11) Uani 0.60 1 d PDU C 1
H2MB H -0.2311 -0.1647 0.7140 0.284 Uiso 0.60 1 calc PR C 1
H2MC H -0.2743 -0.2174 0.7243 0.284 Uiso 0.60 1 calc PR C 1
H2MA H -0.2235 -0.2100 0.7097 0.284 Uiso 0.60 1 calc PR C 1
O2MB O -0.2323(18) -0.1997(10) 0.7519(15) 0.30(2) Uiso 0.40 1 d PD D 2
C2MB C -0.2291(5) -0.1548(4) 0.7460(4) 0.058(3) Uiso 0.40 1 d PD D 2
H2MD H -0.2396 -0.1530 0.7175 0.087 Uiso 0.40 1 calc PR D 2
H2ME H -0.1959 -0.1292 0.7500 0.087 Uiso 0.40 1 calc PR D 2
H2MF H -0.2497 -0.1510 0.7665 0.087 Uiso 0.40 1 calc PR D 2
O3M O -0.25839(15) -0.20645(15) 0.84882(18) 0.1115(17) Uani 1 1 d D . .
C3M C -0.3064(2) -0.2192(2) 0.8416(3) 0.104(2) Uani 1 1 d D . .
H3MA H -0.3201 -0.2444 0.8201 0.156 Uiso 1 1 calc R . .
H3MB H -0.3078 -0.1911 0.8319 0.156 Uiso 1 1 calc R . .
H3MC H -0.3246 -0.2311 0.8678 0.156 Uiso 1 1 calc R . .
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'
Mn Mn 0.3368 0.7283 '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'
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 95.30(9) . .
O12 Mn1 N11 173.43(10) . .
O11 Mn1 N11 89.19(9) . .
O12 Mn1 N12 92.22(10) . .
O11 Mn1 N12 170.50(10) . .
N11 Mn1 N12 82.86(11) . .
O12 Mn1 N41 92.96(10) . .
O11 Mn1 N41 89.76(9) . .
N11 Mn1 N41 91.85(10) . .
N12 Mn1 N41 95.65(11) . .
O12 Mn1 O401 87.61(9) . .
O11 Mn1 O401 85.65(9) . .
N11 Mn1 O401 87.95(10) . .
N12 Mn1 O401 88.87(10) . .
N41 Mn1 O401 175.41(10) . .
O12 Mn1 Cr1 98.85(7) . .
O11 Mn1 Cr1 78.53(6) . .
N11 Mn1 Cr1 86.73(7) . .
N12 Mn1 Cr1 106.07(8) . .
N41 Mn1 Cr1 12.30(7) . .
O401 Mn1 Cr1 163.36(7) . .
O12 Mn1 Mn1 88.45(7) . 2
O11 Mn1 Mn1 31.10(6) . 2
N11 Mn1 Mn1 97.84(7) . 2
N12 Mn1 Mn1 155.45(8) . 2
N41 Mn1 Mn1 59.81(7) . 2
O401 Mn1 Mn1 115.67(7) . 2
Cr1 Mn1 Mn1 49.728(4) . 2
C41 Cr1 C41 88.24(11) 11_557 .
C41 Cr1 C41 91.76(11) 11_557 12_557
C41 Cr1 C41 88.24(11) . 12_557
C41 Cr1 C41 91.76(11) 11_557 10_557
C41 Cr1 C41 180.00(12) . 10_557
C41 Cr1 C41 91.76(11) 12_557 10_557
C41 Cr1 C41 88.24(11) 11_557 3
C41 Cr1 C41 91.76(11) . 3
C41 Cr1 C41 179.993(1) 12_557 3
C41 Cr1 C41 88.24(11) 10_557 3
C41 Cr1 C41 180.00(13) 11_557 2
C41 Cr1 C41 91.76(11) . 2
C41 Cr1 C41 88.24(11) 12_557 2
C41 Cr1 C41 88.24(11) 10_557 2
C41 Cr1 C41 91.76(11) 3 2
C41 Cr1 Mn1 93.87(8) 11_557 .
C41 Cr1 Mn1 7.72(8) . .
C41 Cr1 Mn1 93.33(8) 12_557 .
C41 Cr1 Mn1 172.28(8) 10_557 .
C41 Cr1 Mn1 86.66(8) 3 .
C41 Cr1 Mn1 86.13(8) 2 .
C1 O11 Mn1 124.41(18) . .
C101 O12 Mn1 130.7(2) . .
C11 N11 C13 121.7(3) . .
C11 N11 Mn1 126.4(2) . .
C13 N11 Mn1 110.93(19) . .
C17 N12 C14 120.7(3) . .
C17 N12 Mn1 124.5(2) . .
C14 N12 Mn1 114.60(19) . .
O11 C1 C2 121.8(3) . .
O11 C1 C2 117.6(2) . 2
C2 C1 C2 120.6(3) . 2
C1 C2 C1 119.2(3) . 3
C1 C2 C11 121.6(3) . .
C1 C2 C11 119.2(3) 3 .
N11 C11 C2 120.8(3) . .
N11 C11 C12 118.8(3) . .
C2 C11 C12 120.2(3) . .
C11 C12 H12B 109.5 . .
C11 C12 H12A 109.5 . .
H12B C12 H12A 109.5 . .
C11 C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
N11 C13 C14 109.1(3) . .
N11 C13 H13A 109.9 . .
C14 C13 H13A 109.9 . .
N11 C13 H13B 109.9 . .
C14 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
N12 C14 C13 105.2(3) . .
N12 C14 C15 107.7(3) . .
C13 C14 C15 111.0(3) . .
N12 C14 C16 112.9(3) . .
C13 C14 C16 108.7(3) . .
C15 C14 C16 111.1(3) . .
C14 C15 H15A 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
H15C C15 H15B 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 127.2(3) . .
N12 C17 H17 116.4 . .
C102 C17 H17 116.4 . .
N41 C41 Cr1 178.3(3) . .
C41 N41 Mn1 158.3(2) . .
O12 C101 C102 122.1(3) . .
O12 C101 C106 119.4(3) . .
C102 C101 C106 118.5(3) . .
C103 C102 C101 120.0(3) . .
C103 C102 C17 117.1(3) . .
C101 C102 C17 122.9(3) . .
C104 C103 C102 122.6(3) . .
C104 C103 H10 118.7 . .
C102 C103 H10 118.7 . .
C103 C104 C105 116.4(3) . .
C103 C104 C110 121.5(3) . .
C105 C104 C110 122.0(3) . .
C106 C105 C104 124.5(3) . .
C106 C105 H10A 117.7 . .
C104 C105 H10A 117.7 . .
C105 C106 C101 118.0(3) . .
C105 C106 C120 121.4(3) . .
C101 C106 C120 120.7(3) . .
C113 C110 C112 110.3(4) . .
C113 C110 C104 110.4(3) . .
C112 C110 C104 108.2(3) . .
C113 C110 C111 107.0(3) . .
C112 C110 C111 108.3(4) . .
C104 C110 C111 112.6(3) . .
C110 C111 H11B 109.5 . .
C110 C111 H11A 109.5 . .
H11B C111 H11A 109.5 . .
C110 C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
H11A 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 H11H 109.5 . .
C110 C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
C110 C113 H11G 109.5 . .
H11H C113 H11G 109.5 . .
H11I C113 H11G 109.5 . .
C121 C120 C123 107.5(4) . .
C121 C120 C122 106.9(3) . .
C123 C120 C122 108.8(3) . .
C121 C120 C106 112.5(3) . .
C123 C120 C106 109.6(3) . .
C122 C120 C106 111.4(3) . .
C120 C121 H12F 109.5 . .
C120 C121 H12D 109.5 . .
H12F C121 H12D 109.5 . .
C120 C121 H12E 109.5 . .
H12F C121 H12E 109.5 . .
H12D C121 H12E 109.5 . .
C120 C122 H12I 109.5 . .
C120 C122 H12G 109.5 . .
H12I C122 H12G 109.5 . .
C120 C122 H12H 109.5 . .
H12I C122 H12H 109.5 . .
H12G C122 H12H 109.5 . .
C120 C123 H12J 109.5 . .
C120 C123 H12L 109.5 . .
H12J C123 H12L 109.5 . .
C120 C123 H12K 109.5 . .
H12J C123 H12K 109.5 . .
H12L C123 H12K 109.5 . .
C401 O401 Mn1 122.0(2) . .
C401 O401 H40G 110(4) . .
Mn1 O401 H40G 124(4) . .
O401 C401 H40D 109.5 . .
O401 C401 H40F 109.5 . .
H40D C401 H40F 109.5 . .
O401 C401 H40E 109.5 . .
H40D C401 H40E 109.5 . .
H40F C401 H40E 109.5 . .
O22 Mn2 O21 95.73(9) . .
O22 Mn2 N22 91.67(11) . .
O21 Mn2 N22 169.05(11) . .
O22 Mn2 N21 171.78(11) . .
O21 Mn2 N21 88.57(10) . .
N22 Mn2 N21 83.14(11) . .
O22 Mn2 N43 94.44(10) . .
O21 Mn2 N43 90.48(10) . .
N22 Mn2 N43 96.99(12) . .
N21 Mn2 N43 92.52(11) . .
O22 Mn2 O42B 91.75(18) . .
O21 Mn2 O42B 89.80(18) . .
N22 Mn2 O42B 81.90(19) . .
N21 Mn2 O42B 81.24(18) . .
N43 Mn2 O42B 173.75(18) . .
O22 Mn2 O402 85.39(16) . .
O21 Mn2 O402 83.00(16) . .
N22 Mn2 O402 89.59(17) . .
N21 Mn2 O402 88.20(17) . .
N43 Mn2 O402 173.42(17) . .
O42B Mn2 O402 9.8(2) . .
O22 Mn2 Cr2 101.10(7) . .
O21 Mn2 Cr2 80.54(6) . .
N22 Mn2 Cr2 105.96(9) . .
N21 Mn2 Cr2 86.49(8) . .
N43 Mn2 Cr2 11.51(7) . .
O42B Mn2 Cr2 164.59(16) . .
O402 Mn2 Cr2 162.82(14) . .
O22 Mn2 Mn2 89.44(7) . 2
O21 Mn2 Mn2 32.88(6) . 2
N22 Mn2 Mn2 155.73(9) . 2
N21 Mn2 Mn2 97.92(8) . 2
N43 Mn2 Mn2 58.76(8) . 2
O42B Mn2 Mn2 122.30(17) . 2
O402 Mn2 Mn2 114.66(15) . 2
Cr2 Mn2 Mn2 50.194(4) . 2
C43 Cr2 C43 90.94(12) 3 .
C43 Cr2 C43 89.06(12) 3 11_556
C43 Cr2 C43 89.06(12) . 11_556
C43 Cr2 C43 90.94(12) 3 2
C43 Cr2 C43 90.95(12) . 2
C43 Cr2 C43 179.993(1) 11_556 2
C43 Cr2 C43 89.06(12) 3 10_556
C43 Cr2 C43 179.997(1) . 10_556
C43 Cr2 C43 90.94(12) 11_556 10_556
C43 Cr2 C43 89.06(12) 2 10_556
C43 Cr2 C43 179.995(1) 3 12_556
C43 Cr2 C43 89.06(12) . 12_556
C43 Cr2 C43 90.94(12) 11_556 12_556
C43 Cr2 C43 89.06(12) 2 12_556
C43 Cr2 C43 90.94(12) 10_556 12_556
C43 Cr2 Mn2 85.10(9) 3 .
C43 Cr2 Mn2 7.76(9) . .
C43 Cr2 Mn2 94.06(9) 11_556 .
C43 Cr2 Mn2 85.94(9) 2 .
C43 Cr2 Mn2 172.24(9) 10_556 .
C43 Cr2 Mn2 94.91(9) 12_556 .
C3 O21 Mn2 124.32(19) . .
C201 O22 Mn2 130.8(2) . .
C27 N22 C24 120.2(3) . .
C27 N22 Mn2 124.8(2) . .
C24 N22 Mn2 115.0(2) . .
C21 N21 C23 121.2(3) . .
C21 N21 Mn2 126.7(2) . .
C23 N21 Mn2 110.8(2) . .
O21 C3 C4 121.5(3) . .
O21 C3 C4 118.0(3) . 2
C4 C3 C4 120.5(3) . 2
C3 C4 C3 119.4(3) . 3
C3 C4 C21 121.4(3) . .
C3 C4 C21 119.2(3) 3 .
N21 C21 C4 120.5(3) . .
N21 C21 C22 119.3(3) . .
C4 C21 C22 120.1(3) . .
C21 C22 H22C 109.5 . .
C21 C22 H22A 109.5 . .
H22C C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22C C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N21 C23 C24 109.5(3) . .
N21 C23 H23A 109.8 . .
C24 C23 H23A 109.8 . .
N21 C23 H23B 109.8 . .
C24 C23 H23B 109.8 . .
H23A C23 H23B 108.2 . .
N22 C24 C25 107.4(3) . .
N22 C24 C23 106.4(3) . .
C25 C24 C23 110.3(3) . .
N22 C24 C26 111.9(3) . .
C25 C24 C26 112.9(4) . .
C23 C24 C26 107.7(4) . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C25 H25A 109.5 . .
H25B C25 H25A 109.5 . .
H25C C25 H25A 109.5 . .
C24 C26 H26C 109.5 . .
C24 C26 H26A 109.5 . .
H26C C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26C C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N22 C27 C202 126.8(3) . .
N22 C27 H27 116.6 . .
C202 C27 H27 116.6 . .
N43 C43 Cr2 179.7(4) . .
C43 N43 Mn2 160.6(3) . .
O22 C201 C202 122.1(3) . .
O22 C201 C206 119.6(3) . .
C202 C201 C206 118.3(3) . .
C203 C202 C201 120.9(3) . .
C203 C202 C27 116.1(3) . .
C201 C202 C27 123.0(3) . .
C204 C203 C202 121.6(3) . .
C204 C203 H20 119.2 . .
C202 C203 H20 119.2 . .
C203 C204 C205 116.5(3) . .
C203 C204 C210 122.7(3) . .
C205 C204 C210 120.8(3) . .
C206 C205 C204 125.0(3) . .
C206 C205 H20A 117.5 . .
C204 C205 H20A 117.5 . .
C205 C206 C201 117.8(3) . .
C205 C206 C220 122.0(3) . .
C201 C206 C220 120.1(3) . .
C212 C210 C211 111.1(4) . .
C212 C210 C204 109.5(3) . .
C211 C210 C204 110.5(3) . .
C212 C210 C213 107.4(4) . .
C211 C210 C213 106.4(3) . .
C204 C210 C213 111.9(3) . .
C210 C211 H21B 109.5 . .
C210 C211 H21C 109.5 . .
H21B C211 H21C 109.5 . .
C210 C211 H21A 109.5 . .
H21B C211 H21A 109.5 . .
H21C C211 H21A 109.5 . .
C210 C212 H21F 109.5 . .
C210 C212 H21E 109.5 . .
H21F C212 H21E 109.5 . .
C210 C212 H21D 109.5 . .
H21F C212 H21D 109.5 . .
H21E C212 H21D 109.5 . .
C210 C213 H21I 109.5 . .
C210 C213 H21H 109.5 . .
H21I C213 H21H 109.5 . .
C210 C213 H21G 109.5 . .
H21I C213 H21G 109.5 . .
H21H C213 H21G 109.5 . .
C223 C220 C222 106.7(4) . .
C223 C220 C206 111.5(3) . .
C222 C220 C206 110.5(3) . .
C223 C220 C221 108.3(4) . .
C222 C220 C221 110.1(3) . .
C206 C220 C221 109.7(3) . .
C220 C221 H22F 109.5 . .
C220 C221 H22D 109.5 . .
H22F C221 H22D 109.5 . .
C220 C221 H22E 109.5 . .
H22F C221 H22E 109.5 . .
H22D C221 H22E 109.5 . .
C220 C222 H22I 109.5 . .
C220 C222 H22H 109.5 . .
H22I C222 H22H 109.5 . .
C220 C222 H22G 109.5 . .
H22I C222 H22G 109.5 . .
H22H C222 H22G 109.5 . .
C220 C223 H22L 109.5 . .
C220 C223 H22K 109.5 . .
H22L C223 H22K 109.5 . .
C220 C223 H22J 109.5 . .
H22L C223 H22J 109.5 . .
H22K C223 H22J 109.5 . .
C402 O402 Mn2 128.0(7) . .
O42B C42B H42A 109.5 . .
O42B C42B H42B 109.5 . .
H42A C42B H42B 109.5 . .
O42B C42B H42C 109.5 . .
H42A C42B H42C 109.5 . .
H42B C42B H42C 109.5 . .
C42B O42B Mn2 130.5(6) . .
C21L C20L H20C 109.5 . .
C21L C20L H20B 109.5 . .
H20C C20L H20B 109.5 . .
C21L C20L H20D 109.5 . .
H20C C20L H20D 109.5 . .
H20B C20L H20D 109.5 . .
O21L C21L C20L 110.7(5) . .
O21L C21L C22L 109.4(4) . .
C20L C21L C22L 110.3(5) . .
O21L C21L H21 108.8 . .
C20L C21L H21 108.8 . .
C22L C21L H21 108.8 . .
O23L C22L O22L 126.5(4) . .
O23L C22L C21L 119.2(5) . .
O22L C22L C21L 114.2(5) . .
C21L O21L H21J 109.5 . .
C1M O1M H1M 99(4) . .
O1M C1M H1MC 109.5 . .
O1M C1M H1MB 109.5 . .
H1MC C1M H1MB 109.5 . .
O1M C1M H1MA 109.5 . .
H1MC C1M H1MA 109.5 . .
H1MB C1M H1MA 109.5 . .
O2MB C2MB H2MD 109.5 . .
O2MB C2MB H2ME 109.5 . .
H2MD C2MB H2ME 109.5 . .
O2MB C2MB H2MF 109.5 . .
H2MD C2MB H2MF 109.5 . .
H2ME C2MB H2MF 109.5 . .
O3M C3M H3MA 109.5 . .
O3M C3M H3MB 109.5 . .
H3MA C3M H3MB 109.5 . .
O3M C3M H3MC 109.5 . .
H3MA C3M H3MC 109.5 . .
H3MB C3M H3MC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O12 1.879(2) .
Mn1 O11 1.895(2) .
Mn1 N11 1.977(3) .
Mn1 N12 1.984(3) .
Mn1 N41 2.185(3) .
Mn1 O401 2.291(2) .
Mn1 Cr1 5.3110(4) .
Mn1 Mn1 6.8663(7) 2
Cr1 C41 2.058(3) 11_557
Cr1 C41 2.058(3) .
Cr1 C41 2.058(3) 12_557
Cr1 C41 2.058(3) 10_557
Cr1 C41 2.058(3) 3
Cr1 C41 2.058(3) 2
O11 C1 1.315(3) .
O12 C101 1.322(4) .
N11 C11 1.302(4) .
N11 C13 1.471(4) .
N12 C17 1.287(4) .
N12 C14 1.501(4) .
C1 C2 1.413(4) .
C1 C2 1.431(4) 2
C2 C1 1.431(4) 3
C2 C11 1.456(4) .
C11 C12 1.508(4) .
C12 H12B 0.9800 .
C12 H12A 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.525(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.527(6) .
C14 C16 1.536(5) .
C15 H15A 0.9800 .
C15 H15C 0.9800 .
C15 H15B 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C102 1.433(5) .
C17 H17 0.9500 .
C41 N41 1.152(4) .
C101 C102 1.422(5) .
C101 C106 1.422(5) .
C102 C103 1.413(4) .
C103 C104 1.365(5) .
C103 H10 0.9500 .
C104 C105 1.408(5) .
C104 C110 1.534(5) .
C105 C106 1.394(5) .
C105 H10A 0.9500 .
C106 C120 1.539(5) .
C110 C113 1.523(6) .
C110 C112 1.529(6) .
C110 C111 1.536(6) .
C111 H11B 0.9800 .
C111 H11A 0.9800 .
C111 H11C 0.9800 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C113 H11G 0.9800 .
C120 C121 1.529(5) .
C120 C123 1.536(6) .
C120 C122 1.537(5) .
C121 H12F 0.9800 .
C121 H12D 0.9800 .
C121 H12E 0.9800 .
C122 H12I 0.9800 .
C122 H12G 0.9800 .
C122 H12H 0.9800 .
C123 H12J 0.9800 .
C123 H12L 0.9800 .
C123 H12K 0.9800 .
O401 C401 1.420(5) .
O401 H40G 0.77(5) .
C401 H40D 0.9800 .
C401 H40F 0.9800 .
C401 H40E 0.9800 .
Mn2 O22 1.887(2) .
Mn2 O21 1.890(2) .
Mn2 N22 1.978(3) .
Mn2 N21 1.982(3) .
Mn2 N43 2.195(3) .
Mn2 O42B 2.307(6) .
Mn2 O402 2.369(6) .
Mn2 Cr2 5.3389(5) .
Mn2 Mn2 6.8359(8) 2
Cr2 C43 2.066(4) 3
Cr2 C43 2.066(4) .
Cr2 C43 2.066(4) 11_556
Cr2 C43 2.066(4) 2
Cr2 C43 2.066(4) 10_556
Cr2 C43 2.066(4) 12_556
O21 C3 1.307(4) .
O22 C201 1.320(4) .
N22 C27 1.292(4) .
N22 C24 1.495(5) .
N21 C21 1.301(4) .
N21 C23 1.476(4) .
C3 C4 1.414(4) .
C3 C4 1.428(4) 2
C4 C3 1.428(4) 3
C4 C21 1.463(4) .
C21 C22 1.512(4) .
C22 H22C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C23 C24 1.525(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.519(7) .
C24 C26 1.537(6) .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C25 H25A 0.9800 .
C26 H26C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C27 C202 1.436(5) .
C27 H27 0.9500 .
C43 N43 1.152(4) .
C201 C202 1.413(5) .
C201 C206 1.424(5) .
C202 C203 1.411(5) .
C203 C204 1.377(5) .
C203 H20 0.9500 .
C204 C205 1.404(5) .
C204 C210 1.538(4) .
C205 C206 1.387(5) .
C205 H20A 0.9500 .
C206 C220 1.538(5) .
C210 C212 1.508(5) .
C210 C211 1.524(6) .
C210 C213 1.540(6) .
C211 H21B 0.9800 .
C211 H21C 0.9800 .
C211 H21A 0.9800 .
C212 H21F 0.9800 .
C212 H21E 0.9800 .
C212 H21D 0.9800 .
C213 H21I 0.9800 .
C213 H21H 0.9800 .
C213 H21G 0.9800 .
C220 C223 1.531(5) .
C220 C222 1.535(5) .
C220 C221 1.540(6) .
C221 H22F 0.9800 .
C221 H22D 0.9800 .
C221 H22E 0.9800 .
C222 H22I 0.9800 .
C222 H22H 0.9800 .
C222 H22G 0.9800 .
C223 H22L 0.9800 .
C223 H22K 0.9800 .
C223 H22J 0.9800 .
O402 C402 1.323(14) .
C402 H40A 0.9800 .
C402 H40B 0.9800 .
C402 H40C 0.9800 .
C42B O42B 1.362(11) .
C42B H42A 0.9800 .
C42B H42B 0.9800 .
C42B H42C 0.9800 .
C20L C21L 1.512(8) .
C20L H20C 0.9800 .
C20L H20B 0.9800 .
C20L H20D 0.9800 .
C21L O21L 1.413(6) .
C21L C22L 1.515(6) .
C21L H21 1.0000 .
C22L O23L 1.264(6) .
C22L O22L 1.268(6) .
O21L H21J 0.8400 .
O1M C1M 1.418(4) .
O1M H1M 0.88(7) .
C1M H1MC 0.9800 .
C1M H1MB 0.9800 .
C1M H1MA 0.9800 .
O2M C2M 1.400(14) .
C2M H2MB 0.9800 .
C2M H2MC 0.9800 .
C2M H2MA 0.9800 .
O2MB C2MB 1.412(16) .
C2MB H2MD 0.9800 .
C2MB H2ME 0.9800 .
C2MB H2MF 0.9800 .
O3M C3M 1.404(6) .
C3M H3MA 0.9800 .
C3M H3MB 0.9800 .
C3M H3MC 0.9800 .
