#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/26/4512638.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_4512638
loop_
_publ_author_name
'Endo, Toru'
'Kubo, Kazuya'
'Yoshitake, Masashi'
'Noro, Shin-ichiro'
'Hoshino, Norihisa'
'Akutagawa, Tomoyuki'
'Nakamura, Takayoshi'
_publ_section_title
;
 Three-Dimensional Architectures of [MnIICrIII(oxalate)3]−Complexes
 with Cage-Type Networks Surrounding Supramolecular Cations
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1186
_journal_paper_doi               10.1021/cg501560z
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C33 H43.5 Cr F Mn N O19'
_chemical_formula_weight         884.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.3408(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.8907(6)
_cell_length_b                   14.2315(4)
_cell_length_c                   32.9968(10)
_cell_measurement_temperature    123(2)
_cell_volume                     7929.6(4)
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            76723
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_correction_T_min  0.8493
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3668
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         18089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0680P)²+3.8382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                10884
_reflns_number_total             18089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501560z_si_003.cif
_cod_data_source_block           dch_3d
_cod_depositor_comments
'Adding full bibliography for 4512637--4512638.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C33 H43.50 Cr F Mn N O19'
_cod_database_code               4512638
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.12771(3) 0.03388(4) 0.419050(17) 0.02078(14) Uani 1 1 d . . .
Cr2 Cr 0.37782(3) -0.21895(4) 0.317095(17) 0.02089(14) Uani 1 1 d . . .
O1 O -0.12756(19) 0.30335(19) 0.44453(8) 0.0389(7) Uani 1 1 d . . .
O2 O -0.13428(15) 0.16879(17) 0.41053(7) 0.0249(6) Uani 1 1 d . . .
O3 O -0.14834(14) 0.01571(17) 0.35992(7) 0.0238(6) Uani 1 1 d . . .
O4 O -0.24556(15) 0.02521(18) 0.42038(7) 0.0253(6) Uani 1 1 d . . .
O5 O -0.12191(15) 0.06955(18) 0.47723(7) 0.0255(6) Uani 1 1 d . . .
O6 O -0.01073(15) 0.03798(17) 0.41406(7) 0.0233(5) Uani 1 1 d . . .
O7 O -0.10655(14) -0.10295(17) 0.42726(7) 0.0236(6) Uani 1 1 d . . .
O8 O 0.09455(15) -0.05840(17) 0.41477(7) 0.0245(6) Uani 1 1 d . . .
O9 O -0.00557(15) -0.20596(17) 0.42363(7) 0.0233(5) Uani 1 1 d . . .
O10 O 0.13342(17) -0.1997(2) 0.48504(8) 0.0328(6) Uani 1 1 d . . .
O11 O 0.12188(17) -0.35841(18) 0.42333(8) 0.0339(7) Uani 1 1 d . . .
O12 O 0.26204(15) -0.21280(19) 0.42089(7) 0.0280(6) Uani 1 1 d . . .
O13 O 0.15805(14) -0.20263(18) 0.35721(7) 0.0257(6) Uani 1 1 d . . .
O14 O 0.26060(14) -0.20626(17) 0.31529(7) 0.0211(5) Uani 1 1 d . . .
O15 O 0.36072(14) -0.22780(18) 0.37649(7) 0.0256(6) Uani 1 1 d . . .
O16 O 0.39330(14) -0.08039(17) 0.32199(7) 0.0224(5) Uani 1 1 d . . .
O17 O 0.49485(14) -0.21898(17) 0.32231(8) 0.0254(6) Uani 1 1 d . . .
O18 O 0.38411(15) -0.21640(17) 0.25733(7) 0.0242(6) Uani 1 1 d . . .
O19 O 0.37254(14) -0.35716(17) 0.30757(7) 0.0217(5) Uani 1 1 d . . .
O20 O 0.38549(16) -0.31512(18) 0.20363(7) 0.0269(6) Uani 1 1 d . . .
O21 O 0.37515(14) -0.46107(17) 0.25626(7) 0.0219(5) Uani 1 1 d . . .
O22 O 0.25033(15) -0.48120(18) 0.18517(7) 0.0265(6) Uani 1 1 d . . .
O23 O 0.35019(15) -0.46199(19) 0.12288(7) 0.0283(6) Uani 1 1 d . . .
O24 O 0.50778(15) -0.47409(17) 0.17845(7) 0.0242(6) Uani 1 1 d . . .
O25 O 0.40343(14) -0.61819(18) 0.18527(8) 0.0275(6) Uani 1 1 d . . .
O26 O 0.28849(14) 0.09884(17) 0.24970(7) 0.0235(6) Uani 1 1 d . . .
O27 O 0.15971(14) 0.08136(17) 0.30107(7) 0.0226(5) Uani 1 1 d . . .
O28 O 0.01205(14) -0.00726(18) 0.27295(7) 0.0243(6) Uani 1 1 d . . .
O29 O -0.03965(14) 0.12424(17) 0.21541(7) 0.0230(5) Uani 1 1 d . . .
O30 O 0.09011(14) 0.24690(18) 0.19404(8) 0.0252(6) Uani 1 1 d . . .
O31 O 0.23672(14) 0.16560(18) 0.17378(7) 0.0251(6) Uani 1 1 d . . .
O32 O 0.54772(17) 0.1922(2) 0.46207(10) 0.0420(8) Uani 1 1 d . . .
O33 O 0.42199(16) 0.06296(19) 0.44969(8) 0.0314(6) Uani 1 1 d . . .
O34 O 0.26954(16) 0.13088(18) 0.42665(8) 0.0299(6) Uani 1 1 d . . .
O35 O 0.22654(16) 0.2519(2) 0.48979(8) 0.0351(7) Uani 1 1 d . A .
O36 O 0.3621(4) 0.2739(4) 0.54588(18) 0.0416(14) Uani 0.60 1 d P . .
O37 O 0.49842(19) 0.3325(2) 0.51501(9) 0.0448(8) Uani 1 1 d . A .
O38 O 0.3674(4) 0.2150(6) 0.5421(2) 0.0294(17) Uani 0.40 1 d P A 1
O39 O 0.1374(4) 0.5752(3) 0.49654(11) 0.116(2) Uani 1 1 d . . .
H39 H 0.1400 0.6225 0.5117 0.175 Uiso 1 1 calc R . .
C1 C -0.1302(2) 0.2178(3) 0.44315(11) 0.0262(8) Uani 1 1 d . . .
C2 C 0.0230(2) -0.0422(2) 0.41723(10) 0.0196(7) Uani 1 1 d . . .
C3 C -0.0342(2) -0.1252(3) 0.42337(10) 0.0219(8) Uani 1 1 d . . .
C4 C 0.1286(2) -0.1584(3) 0.51772(10) 0.0235(8) Uani 1 1 d . . .
C5 C 0.0587(3) -0.4122(3) 0.40409(15) 0.0477(12) Uani 1 1 d . . .
H5 H 0.0087 -0.3984 0.4173 0.072 Uiso 1 1 calc R . .
H5A H 0.0705 -0.4794 0.4066 0.072 Uiso 1 1 calc R . .
H5B H 0.0543 -0.3953 0.3753 0.072 Uiso 1 1 calc R . .
C6 C 0.2297(2) -0.2080(2) 0.35018(10) 0.0208(7) Uani 1 1 d . . .
C7 C 0.2887(2) -0.2175(3) 0.38640(11) 0.0229(8) Uani 1 1 d . . .
C8 C 0.4658(2) -0.0556(3) 0.32082(10) 0.0212(8) Uani 1 1 d . . .
C9 C 0.5256(2) -0.1372(3) 0.31879(11) 0.0237(8) Uani 1 1 d . . .
C10 C 0.3826(2) -0.2974(3) 0.24057(11) 0.0216(8) Uani 1 1 d . . .
C11 C 0.37588(19) -0.3803(3) 0.27014(10) 0.0205(8) Uani 1 1 d . . .
C12 C 0.2788(2) -0.4704(3) 0.11480(11) 0.0229(8) Uani 1 1 d . . .
C13 C 0.2213(2) -0.4789(2) 0.15023(11) 0.0219(8) Uani 1 1 d . . .
C14 C 0.1378(2) -0.0379(3) 0.20479(10) 0.0213(8) Uani 1 1 d . . .
C15 C 0.1130(2) -0.0625(3) 0.16630(12) 0.0324(9) Uani 1 1 d . . .
C16 C 0.1243(3) -0.1507(3) 0.15093(13) 0.0409(11) Uani 1 1 d . . .
H16 H 0.1066 -0.1664 0.1242 0.049 Uiso 1 1 calc R . .
C17 C 0.1624(3) -0.2165(3) 0.17548(13) 0.0360(10) Uani 1 1 d . . .
H17 H 0.1708 -0.2784 0.1656 0.043 Uiso 1 1 calc R . .
C18 C 0.1881(2) -0.1928(3) 0.21422(12) 0.0288(9) Uani 1 1 d . . .
H18 H 0.2144 -0.2383 0.2308 0.035 Uiso 1 1 calc R . .
C19 C 0.1759(2) -0.1033(3) 0.22907(11) 0.0246(8) Uani 1 1 d . . .
H19 H 0.1937 -0.0871 0.2557 0.030 Uiso 1 1 calc R . .
C20 C 0.3864(3) 0.3123(4) 0.42062(16) 0.0505(14) Uani 1 1 d . . .
C21 C 0.3651(3) 0.4014(4) 0.4189(2) 0.0656(16) Uani 1 1 d . . .
C22 C 0.3673(4) 0.4592(5) 0.3852(2) 0.075(2) Uani 1 1 d . . .
H22 H 0.3515 0.5233 0.3860 0.090 Uiso 1 1 calc R . .
C23 C 0.3930(4) 0.4186(5) 0.3515(3) 0.084(2) Uani 1 1 d . . .
H23 H 0.3955 0.4552 0.3275 0.101 Uiso 1 1 calc R . .
C24 C 0.4169(4) 0.3231(5) 0.35002(19) 0.0757(19) Uani 1 1 d . . .
H24 H 0.4335 0.2964 0.3252 0.091 Uiso 1 1 calc R . .
C25 C 0.4159(3) 0.2702(4) 0.38425(13) 0.0449(12) Uani 1 1 d . . .
H25 H 0.4341 0.2071 0.3842 0.054 Uiso 1 1 calc R . .
C26 C 0.3170(2) 0.1354(3) 0.18089(11) 0.0275(9) Uani 1 1 d . . .
H26 H 0.3522 0.1750 0.1639 0.033 Uiso 1 1 calc R . .
C27 C 0.3217(2) 0.0346(3) 0.16562(12) 0.0326(9) Uani 1 1 d . . .
H27 H 0.3069 0.0330 0.1364 0.039 Uiso 1 1 calc R . .
H27A H 0.2832 -0.0046 0.1802 0.039 Uiso 1 1 calc R . .
C28 C 0.4046(2) -0.0065(3) 0.17180(13) 0.0371(10) Uani 1 1 d . . .
H28 H 0.4425 0.0282 0.1549 0.044 Uiso 1 1 calc R . .
H28A H 0.4047 -0.0732 0.1633 0.044 Uiso 1 1 calc R . .
C29 C 0.4301(2) 0.0008(3) 0.21648(12) 0.0335(10) Uani 1 1 d . . .
H29 H 0.3943 -0.0375 0.2332 0.040 Uiso 1 1 calc R . .
H29A H 0.4845 -0.0240 0.2202 0.040 Uiso 1 1 calc R . .
C30 C 0.4275(2) 0.1033(3) 0.23033(12) 0.0310(9) Uani 1 1 d . . .
H30 H 0.4442 0.1071 0.2592 0.037 Uiso 1 1 calc R . .
H30A H 0.4653 0.1406 0.2145 0.037 Uiso 1 1 calc R . .
C31 C 0.3446(2) 0.1452(3) 0.22497(11) 0.0254(8) Uani 1 1 d . . .
H31 H 0.3465 0.2134 0.2323 0.030 Uiso 1 1 calc R . .
C32 C 0.2939(2) 0.1266(3) 0.29089(11) 0.0268(8) Uani 1 1 d . . .
H32 H 0.2786 0.1934 0.2935 0.032 Uiso 1 1 calc R . .
H32A H 0.3491 0.1195 0.3012 0.032 Uiso 1 1 calc R . .
C33 C 0.2399(2) 0.0664(3) 0.31495(11) 0.0249(8) Uani 1 1 d . . .
H33 H 0.2542 -0.0005 0.3117 0.030 Uiso 1 1 calc R . .
H33A H 0.2452 0.0826 0.3441 0.030 Uiso 1 1 calc R . .
C34 C 0.1035(2) 0.0350(3) 0.32598(11) 0.0291(9) Uani 1 1 d . . .
H34 H 0.1068 0.0609 0.3538 0.035 Uiso 1 1 calc R . .
H34A H 0.1156 -0.0330 0.3274 0.035 Uiso 1 1 calc R . .
C35 C 0.0216(2) 0.0492(3) 0.30847(11) 0.0292(9) Uani 1 1 d . . .
H35 H -0.0181 0.0312 0.3286 0.035 Uiso 1 1 calc R . .
H35A H 0.0136 0.1163 0.3015 0.035 Uiso 1 1 calc R . .
C36 C -0.0682(2) -0.0099(3) 0.25712(12) 0.0266(8) Uani 1 1 d . . .
H36 H -0.1032 -0.0316 0.2793 0.032 Uiso 1 1 calc R . .
C37 C -0.0722(2) -0.0822(3) 0.22330(13) 0.0352(10) Uani 1 1 d . . .
H37 H -0.0545 -0.1441 0.2338 0.042 Uiso 1 1 calc R . .
H37A H -0.0364 -0.0635 0.2014 0.042 Uiso 1 1 calc R . .
C38 C -0.1572(3) -0.0902(3) 0.20627(14) 0.0411(11) Uani 1 1 d . . .
H38 H -0.1594 -0.1375 0.1843 0.049 Uiso 1 1 calc R . .
H38A H -0.1928 -0.1111 0.2279 0.049 Uiso 1 1 calc R . .
C39 C -0.1851(2) 0.0050(3) 0.18980(13) 0.0385(10) Uani 1 1 d . . .
H39A H -0.2407 0.0000 0.1798 0.046 Uiso 1 1 calc R . .
H39B H -0.1520 0.0238 0.1668 0.046 Uiso 1 1 calc R . .
C40 C -0.1792(2) 0.0794(3) 0.22318(12) 0.0303(9) Uani 1 1 d . . .
H40 H -0.1933 0.1414 0.2115 0.036 Uiso 1 1 calc R . .
H40A H -0.2181 0.0646 0.2442 0.036 Uiso 1 1 calc R . .
C41 C -0.0969(2) 0.0859(3) 0.24311(11) 0.0238(8) Uani 1 1 d . . .
H41 H -0.0998 0.1282 0.2672 0.029 Uiso 1 1 calc R . .
C42 C -0.0431(2) 0.2248(3) 0.21570(11) 0.0256(8) Uani 1 1 d . . .
H42 H -0.0254 0.2486 0.2426 0.031 Uiso 1 1 calc R . .
H42A H -0.0984 0.2457 0.2107 0.031 Uiso 1 1 calc R . .
C43 C 0.0089(2) 0.2640(3) 0.18367(12) 0.0266(8) Uani 1 1 d . . .
H43 H -0.0045 0.2342 0.1573 0.032 Uiso 1 1 calc R . .
H43A H -0.0003 0.3325 0.1810 0.032 Uiso 1 1 calc R . .
C44 C 0.1408(2) 0.2849(3) 0.16427(12) 0.0304(9) Uani 1 1 d . . .
H44 H 0.1323 0.3536 0.1618 0.036 Uiso 1 1 calc R . .
H44A H 0.1290 0.2558 0.1376 0.036 Uiso 1 1 calc R . .
C45 C 0.2247(2) 0.2652(3) 0.17713(13) 0.0300(9) Uani 1 1 d . . .
H45 H 0.2616 0.2993 0.1595 0.036 Uiso 1 1 calc R . .
H45A H 0.2343 0.2859 0.2055 0.036 Uiso 1 1 calc R . .
C46 C 0.5739(3) 0.3372(4) 0.49870(14) 0.0487(12) Uani 1 1 d . . .
H46 H 0.6102 0.3671 0.5193 0.058 Uiso 1 1 calc R . .
C47 C 0.5677(3) 0.4031(4) 0.46137(16) 0.0564(14) Uani 1 1 d . . .
H47 H 0.5278 0.3780 0.4417 0.068 Uiso 1 1 calc R . .
H47A H 0.5501 0.4662 0.4700 0.068 Uiso 1 1 calc R . .
C48 C 0.6485(3) 0.4111(4) 0.44076(17) 0.0547(14) Uani 1 1 d . . .
H48 H 0.6436 0.4526 0.4167 0.066 Uiso 1 1 calc R . .
H48A H 0.6880 0.4390 0.4599 0.066 Uiso 1 1 calc R . .
C49 C 0.6750(3) 0.3159(5) 0.42818(16) 0.0670(17) Uani 1 1 d . . .
H49 H 0.7260 0.3209 0.4142 0.080 Uiso 1 1 calc R . .
H49A H 0.6355 0.2885 0.4089 0.080 Uiso 1 1 calc R . .
C50 C 0.6849(3) 0.2503(4) 0.46584(16) 0.0551(13) Uani 1 1 d . . .
H50 H 0.7014 0.1869 0.4570 0.066 Uiso 1 1 calc R . .
H50A H 0.7267 0.2755 0.4843 0.066 Uiso 1 1 calc R . .
C51 C 0.6069(2) 0.2432(4) 0.48836(15) 0.0442(12) Uani 1 1 d . . .
H51 H 0.6161 0.2067 0.5139 0.053 Uiso 1 1 calc R . .
C52 C 0.5586(2) 0.0926(3) 0.46417(13) 0.0359(10) Uani 1 1 d . . .
H52 H 0.5515 0.0710 0.4924 0.043 Uiso 1 1 calc R . .
H52A H 0.6132 0.0767 0.4563 0.043 Uiso 1 1 calc R . .
C53 C 0.5008(3) 0.0437(3) 0.43665(13) 0.0389(10) Uani 1 1 d . . .
H53 H 0.5070 0.0661 0.4085 0.047 Uiso 1 1 calc R . .
H53A H 0.5107 -0.0248 0.4372 0.047 Uiso 1 1 calc R . .
C54 C 0.3635(3) 0.0084(3) 0.42802(14) 0.0381(10) Uani 1 1 d . . .
H54 H 0.3718 -0.0593 0.4336 0.046 Uiso 1 1 calc R . .
H54A H 0.3682 0.0187 0.3985 0.046 Uiso 1 1 calc R . .
C55 C 0.2831(3) 0.0376(3) 0.44132(14) 0.0364(10) Uani 1 1 d . . .
H55 H 0.2423 -0.0057 0.4301 0.044 Uiso 1 1 calc R . .
H55A H 0.2807 0.0362 0.4713 0.044 Uiso 1 1 calc R . .
C56 C 0.1892(2) 0.1635(3) 0.42985(12) 0.0288(9) Uani 1 1 d . . .
H56 H 0.1532 0.1121 0.4201 0.035 Uiso 1 1 calc R . .
C57 C 0.1790(3) 0.2465(3) 0.40098(12) 0.0344(10) Uani 1 1 d . . .
H57 H 0.2169 0.2968 0.4088 0.041 Uiso 1 1 calc R . .
H57A H 0.1909 0.2262 0.3731 0.041 Uiso 1 1 calc R . .
C58 C 0.0951(3) 0.2848(3) 0.40194(13) 0.0395(10) Uani 1 1 d . . .
H58 H 0.0903 0.3400 0.3838 0.047 Uiso 1 1 calc R . .
H58A H 0.0574 0.2362 0.3920 0.047 Uiso 1 1 calc R . .
C59 C 0.0749(3) 0.3130(3) 0.44477(14) 0.0416(11) Uani 1 1 d . . .
H59 H 0.0196 0.3360 0.4452 0.050 Uiso 1 1 calc R . .
H59A H 0.1102 0.3648 0.4539 0.050 Uiso 1 1 calc R . .
C60 C 0.0847(3) 0.2292(3) 0.47359(13) 0.0400(11) Uani 1 1 d . . .
H60 H 0.0728 0.2497 0.5015 0.048 Uiso 1 1 calc R . .
H60A H 0.0459 0.1800 0.4657 0.048 Uiso 1 1 calc R . .
C61 C 0.1680(2) 0.1872(3) 0.47343(12) 0.0303(9) Uani 1 1 d . . .
H61 H 0.1689 0.1283 0.4900 0.036 Uiso 1 1 calc R . .
C62 C 0.2261(3) 0.2542(4) 0.53351(14) 0.0577(15) Uani 1 1 d . . .
C63 C 0.2846(5) 0.3079(6) 0.5547(3) 0.050(2) Uani 0.60 1 d P A .
C64 C 0.4150(4) 0.3058(5) 0.56952(17) 0.078(2) Uani 1 1 d . A .
C65 C 0.4961(3) 0.2934(4) 0.55421(13) 0.0478(12) Uani 1 1 d . . .
H65 H 0.5350 0.3254 0.5724 0.057 Uiso 1 1 calc R A .
H65A H 0.5097 0.2258 0.5533 0.057 Uiso 1 1 calc R . .
C66 C 0.2854(7) 0.2012(7) 0.5517(3) 0.034(2) Uani 0.40 1 d P A 1
C67 C 0.1275(6) 0.4964(4) 0.51944(19) 0.111(3) Uani 1 1 d . . .
H67 H 0.1445 0.5092 0.5475 0.166 Uiso 1 1 calc R . .
H67A H 0.1594 0.4452 0.5086 0.166 Uiso 1 1 calc R . .
H67B H 0.0716 0.4783 0.5187 0.166 Uiso 1 1 calc R . .
Mn1 Mn 0.12809(3) -0.20704(4) 0.421740(16) 0.02197(13) Uani 1 1 d . . .
Mn2 Mn 0.37981(3) -0.46507(4) 0.188790(16) 0.02232(13) Uani 1 1 d . . .
F1 F 0.07684(17) 0.00470(18) 0.14312(7) 0.0488(7) Uani 1 1 d . . .
N1 N 0.12591(17) 0.0586(2) 0.21815(9) 0.0206(6) Uani 1 1 d . . .
H1 H 0.1426 0.0644 0.2445 0.031 Uiso 1 1 calc R . .
H1A H 0.0736 0.0733 0.2160 0.031 Uiso 1 1 calc R . .
H1B H 0.1541 0.0982 0.2024 0.031 Uiso 1 1 calc R . .
F2 F 0.3386(2) 0.4397(2) 0.45466(12) 0.0815(11) Uani 1 1 d . . .
N2 N 0.38425(19) 0.2587(2) 0.45821(10) 0.0306(8) Uani 1 1 d . . .
H2 H 0.4175 0.2854 0.4770 0.046 Uiso 1 1 calc R . .
H2A H 0.3998 0.1985 0.4535 0.046 Uiso 1 1 calc R . .
H2B H 0.3341 0.2587 0.4676 0.046 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'
F F 0.0171 0.0103 '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
O2 Cr1 O5 83.61(10) . .
O2 Cr1 O6 90.71(11) . .
O5 Cr1 O6 92.63(10) . .
O2 Cr1 O3 88.76(10) . .
O5 Cr1 O3 169.79(11) . .
O6 Cr1 O3 94.25(10) . .
O2 Cr1 O4 90.61(11) . .
O5 Cr1 O4 91.22(10) . .
O6 Cr1 O4 176.05(10) . .
O3 Cr1 O4 82.06(10) . .
O2 Cr1 O7 172.94(11) . .
O5 Cr1 O7 96.51(10) . .
O6 Cr1 O7 82.23(10) . .
O3 Cr1 O7 91.89(10) . .
O4 Cr1 O7 96.44(10) . .
O18 Cr2 O17 90.57(11) . .
O18 Cr2 O14 92.58(10) . .
O17 Cr2 O14 173.86(10) . .
O18 Cr2 O15 174.13(11) . .
O17 Cr2 O15 94.70(10) . .
O14 Cr2 O15 82.41(10) . .
O18 Cr2 O19 82.19(10) . .
O17 Cr2 O19 93.12(10) . .
O14 Cr2 O19 92.52(10) . .
O15 Cr2 O19 94.92(10) . .
O18 Cr2 O16 93.01(10) . .
O17 Cr2 O16 82.21(10) . .
O14 Cr2 O16 92.36(10) . .
O15 Cr2 O16 90.26(11) . .
O19 Cr2 O16 173.31(11) . .
C1 O2 Cr1 114.5(2) . .
C13 O3 Cr1 113.4(2) 2 .
C12 O4 Cr1 113.2(2) 2 .
C4 O5 Cr1 112.1(2) 3_556 .
C2 O6 Cr1 114.1(2) . .
C3 O7 Cr1 113.5(2) . .
C2 O8 Mn1 115.0(2) . .
C3 O9 Mn1 113.2(2) . .
C4 O10 Mn1 153.5(3) . .
C5 O11 Mn1 123.6(3) . .
C7 O12 Mn1 113.5(2) . .
C6 O13 Mn1 115.2(2) . .
C6 O14 Cr2 113.5(2) . .
C7 O15 Cr2 114.0(2) . .
C8 O16 Cr2 113.3(2) . .
C9 O17 Cr2 113.4(2) . .
C10 O18 Cr2 114.4(2) . .
C11 O19 Cr2 113.7(2) . .
C10 O20 Mn2 114.4(2) . .
C11 O21 Mn2 113.1(2) . .
C13 O22 Mn2 114.7(2) . .
C12 O23 Mn2 114.0(2) . .
C8 O24 Mn2 113.9(2) 2_645 .
C9 O25 Mn2 113.3(2) 2_645 .
C32 O26 C31 113.0(3) . .
C34 O27 C33 112.5(3) . .
C35 O28 C36 113.6(3) . .
C42 O29 C41 110.1(3) . .
C44 O30 C43 111.1(3) . .
C45 O31 C26 114.7(3) . .
C52 O32 C51 111.7(3) . .
C53 O33 C54 112.3(3) . .
C55 O34 C56 114.8(3) . .
C62 O35 C61 111.6(3) . .
O38 O36 C64 111.8(9) . .
O38 O36 C63 117.4(9) . .
C64 O36 C63 113.1(6) . .
O38 O36 C66 59.4(8) . .
C64 O36 C66 133.9(6) . .
C63 O36 C66 58.1(5) . .
C46 O37 C65 114.7(3) . .
O36 O38 C66 90.0(9) . .
O36 O38 C64 41.5(6) . .
C66 O38 C64 114.7(7) . .
O1 C1 O2 125.1(3) . .
O1 C1 C4 121.1(3) . 3_556
O2 C1 C4 113.8(3) . 3_556
O8 C2 O6 126.6(3) . .
O8 C2 C3 118.8(3) . .
O6 C2 C3 114.5(3) . .
O9 C3 O7 127.1(3) . .
O9 C3 C2 117.6(3) . .
O7 C3 C2 115.4(3) . .
O10 C4 O5 126.4(3) . 3_556
O10 C4 C1 118.0(3) . 3_556
O5 C4 C1 115.6(3) 3_556 3_556
O13 C6 O14 126.1(3) . .
O13 C6 C7 118.4(3) . .
O14 C6 C7 115.5(3) . .
O12 C7 O15 127.8(3) . .
O12 C7 C6 117.7(3) . .
O15 C7 C6 114.4(3) . .
O24 C8 O16 127.0(3) 2_655 .
O24 C8 C9 118.0(3) 2_655 .
O16 C8 C9 115.0(3) . .
O25 C9 O17 127.1(3) 2_655 .
O25 C9 C8 118.4(3) 2_655 .
O17 C9 C8 114.4(3) . .
O20 C10 O18 127.2(3) . .
O20 C10 C11 118.1(3) . .
O18 C10 C11 114.7(3) . .
O21 C11 O19 126.5(3) . .
O21 C11 C10 118.6(3) . .
O19 C11 C10 114.9(3) . .
O23 C12 O4 127.3(3) . 2_545
O23 C12 C13 118.2(3) . .
O4 C12 C13 114.5(3) 2_545 .
O22 C13 O3 127.0(3) . 2_545
O22 C13 C12 117.7(3) . .
O3 C13 C12 115.4(3) 2_545 .
C15 C14 C19 119.5(3) . .
C15 C14 N1 118.6(3) . .
C19 C14 N1 121.7(3) . .
F1 C15 C16 120.1(4) . .
F1 C15 C14 117.6(3) . .
C16 C15 C14 122.3(4) . .
C15 C16 C17 118.0(4) . .
C18 C17 C16 120.4(4) . .
C19 C18 C17 120.4(4) . .
C14 C19 C18 119.2(3) . .
C21 C20 C25 117.6(5) . .
C21 C20 N2 121.8(6) . .
C25 C20 N2 120.5(4) . .
C20 C21 F2 115.8(5) . .
C20 C21 C22 126.5(7) . .
F2 C21 C22 117.7(6) . .
C23 C22 C21 115.2(7) . .
C22 C23 C24 122.9(6) . .
C25 C24 C23 119.5(7) . .
C24 C25 C20 118.3(5) . .
O31 C26 C27 106.5(3) . .
O31 C26 C31 113.3(3) . .
C27 C26 C31 112.7(3) . .
C26 C27 C28 111.8(3) . .
C27 C28 C29 109.8(3) . .
C30 C29 C28 110.1(3) . .
C31 C30 C29 111.7(3) . .
O26 C31 C26 108.1(3) . .
O26 C31 C30 111.9(3) . .
C26 C31 C30 109.5(3) . .
O26 C32 C33 108.9(3) . .
O27 C33 C32 109.2(3) . .
O27 C34 C35 109.5(3) . .
O28 C35 C34 109.1(3) . .
O28 C36 C41 112.3(3) . .
O28 C36 C37 108.1(3) . .
C41 C36 C37 112.1(3) . .
C36 C37 C38 110.2(3) . .
C39 C38 C37 110.1(3) . .
C38 C39 C40 110.0(3) . .
C41 C40 C39 113.3(3) . .
O29 C41 C36 108.4(3) . .
O29 C41 C40 111.4(3) . .
C36 C41 C40 111.0(3) . .
O29 C42 C43 110.0(3) . .
O30 C43 C42 110.1(3) . .
O30 C44 C45 108.3(3) . .
O31 C45 C44 107.4(3) . .
O37 C46 C51 113.2(4) . .
O37 C46 C47 106.9(4) . .
C51 C46 C47 112.3(4) . .
C48 C47 C46 110.6(4) . .
C49 C48 C47 109.2(4) . .
C48 C49 C50 110.5(5) . .
C51 C50 C49 110.4(4) . .
C46 C51 O32 108.6(3) . .
C46 C51 C50 112.5(4) . .
O32 C51 C50 108.7(4) . .
O32 C52 C53 110.5(3) . .
O33 C53 C52 109.1(3) . .
O33 C54 C55 108.8(3) . .
O34 C55 C54 107.3(4) . .
O34 C56 C57 107.3(3) . .
O34 C56 C61 112.5(3) . .
C57 C56 C61 113.1(3) . .
C58 C57 C56 110.9(4) . .
C59 C58 C57 110.2(3) . .
C58 C59 C60 110.4(4) . .
C61 C60 C59 112.9(4) . .
O35 C61 C56 108.5(3) . .
O35 C61 C60 111.7(3) . .
C56 C61 C60 109.0(3) . .
C66 C62 C63 65.8(6) . .
C66 C62 O35 113.6(6) . .
C63 C62 O35 119.0(5) . .
C62 C63 O36 110.4(6) . .
C62 C63 C66 55.9(6) . .
O36 C63 C66 68.9(6) . .
O36 C64 C65 113.2(5) . .
O36 C64 O38 26.7(4) . .
C65 C64 O38 98.8(5) . .
O37 C65 C64 108.1(4) . .
C62 C66 O38 121.4(8) . .
C62 C66 C63 58.3(5) . .
O38 C66 C63 83.6(7) . .
C62 C66 O36 99.7(7) . .
O38 C66 O36 30.6(4) . .
C63 C66 O36 53.0(5) . .
O10 Mn1 O11 91.52(11) . .
O10 Mn1 O8 93.53(10) . .
O11 Mn1 O8 161.78(10) . .
O10 Mn1 O13 163.61(11) . .
O11 Mn1 O13 93.69(10) . .
O8 Mn1 O13 86.33(10) . .
O10 Mn1 O9 89.54(10) . .
O11 Mn1 O9 87.54(10) . .
O8 Mn1 O9 75.02(9) . .
O13 Mn1 O9 106.19(9) . .
O10 Mn1 O12 89.68(10) . .
O11 Mn1 O12 90.76(10) . .
O8 Mn1 O12 106.76(10) . .
O13 Mn1 O12 74.73(9) . .
O9 Mn1 O12 178.11(10) . .
O20 Mn2 O22 98.74(10) . .
O20 Mn2 O24 93.06(10) . .
O22 Mn2 O24 164.76(9) . .
O20 Mn2 O25 163.99(10) . .
O22 Mn2 O25 94.27(9) . .
O24 Mn2 O25 75.88(9) . .
O20 Mn2 O23 101.97(10) . .
O22 Mn2 O23 75.41(9) . .
O24 Mn2 O23 92.81(9) . .
O25 Mn2 O23 90.27(10) . .
O20 Mn2 O21 75.78(9) . .
O22 Mn2 O21 89.92(9) . .
O24 Mn2 O21 102.36(9) . .
O25 Mn2 O21 95.04(9) . .
O23 Mn2 O21 164.74(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O2 1.943(3) .
Cr1 O5 1.986(2) .
Cr1 O6 1.988(3) .
Cr1 O3 1.991(2) .
Cr1 O4 1.996(3) .
Cr1 O7 1.997(2) .
Cr2 O18 1.978(2) .
Cr2 O17 1.980(2) .
Cr2 O14 1.988(2) .
Cr2 O15 1.992(2) .
Cr2 O19 1.994(2) .
Cr2 O16 1.995(2) .
O1 C1 1.219(4) .
O2 C1 1.283(4) .
O3 C13 1.272(4) 2
O4 C12 1.279(4) 2
O5 C4 1.280(4) 3_556
O6 C2 1.278(4) .
O7 C3 1.272(4) .
O8 C2 1.235(4) .
O8 Mn1 2.201(2) .
O9 C3 1.247(4) .
O9 Mn1 2.260(3) .
O10 C4 1.233(4) .
O10 Mn1 2.091(3) .
O11 C5 1.448(5) .
O11 Mn1 2.157(3) .
O12 C7 1.236(4) .
O12 Mn1 2.265(3) .
O13 C6 1.240(4) .
O13 Mn1 2.201(2) .
O14 C6 1.276(4) .
O15 C7 1.275(4) .
O16 C8 1.276(4) .
O17 C9 1.280(4) .
O18 C10 1.279(4) .
O19 C11 1.281(4) .
O20 C10 1.247(4) .
O20 Mn2 2.191(3) .
O21 C11 1.238(4) .
O21 Mn2 2.230(2) .
O22 C13 1.243(4) .
O22 Mn2 2.199(3) .
O23 C12 1.235(4) .
O23 Mn2 2.221(2) .
O24 C8 1.243(4) 2_645
O24 Mn2 2.200(3) .
O25 C9 1.240(4) 2_645
O25 Mn2 2.219(3) .
O26 C32 1.416(4) .
O26 C31 1.427(4) .
O27 C34 1.431(4) .
O27 C33 1.435(4) .
O28 C35 1.427(4) .
O28 C36 1.441(4) .
O29 C42 1.433(4) .
O29 C41 1.453(4) .
O30 C44 1.425(4) .
O30 C43 1.427(4) .
O31 C45 1.436(4) .
O31 C26 1.437(4) .
O32 C52 1.431(5) .
O32 C51 1.496(5) .
O33 C53 1.434(5) .
O33 C54 1.434(5) .
O34 C55 1.430(5) .
O34 C56 1.440(4) .
O35 C62 1.443(5) .
O35 C61 1.447(5) .
O36 O38 0.852(7) .
O36 C64 1.257(8) .
O36 C63 1.432(10) .
O36 C66 1.673(13) .
O37 C46 1.397(6) .
O37 C65 1.409(5) .
O38 C66 1.440(13) .
O38 C64 1.761(10) .
O39 C67 1.364(7) .
C1 C4 1.544(5) 3_556
C2 C3 1.543(5) .
C4 O5 1.280(4) 3_556
C4 C1 1.544(5) 3_556
C6 C7 1.544(5) .
C8 O24 1.243(4) 2_655
C8 C9 1.541(5) .
C9 O25 1.240(4) 2_655
C10 C11 1.537(5) .
C12 O4 1.279(4) 2_545
C12 C13 1.542(5) .
C13 O3 1.272(4) 2_545
C14 C15 1.374(5) .
C14 C19 1.379(5) .
C14 N1 1.457(4) .
C15 F1 1.360(4) .
C15 C16 1.369(6) .
C16 C17 1.387(6) .
C17 C18 1.383(5) .
C18 C19 1.382(5) .
C20 C21 1.319(8) .
C20 C25 1.440(7) .
C20 N2 1.457(5) .
C21 F2 1.384(7) .
C21 C22 1.385(8) .
C22 C23 1.336(10) .
C23 C24 1.418(10) .
C24 C25 1.358(7) .
C26 C27 1.523(6) .
C26 C31 1.524(5) .
C27 C28 1.527(5) .
C28 C29 1.530(6) .
C29 C30 1.530(6) .
C30 C31 1.528(5) .
C32 C33 1.493(5) .
C34 C35 1.500(5) .
C36 C41 1.516(5) .
C36 C37 1.519(6) .
C37 C38 1.533(5) .
C38 C39 1.529(6) .
C39 C40 1.530(6) .
C40 C41 1.525(5) .
C42 C43 1.497(5) .
C44 C45 1.496(5) .
C46 C51 1.491(7) .
C46 C47 1.550(7) .
C47 C48 1.543(7) .
C48 C49 1.490(8) .
C49 C50 1.560(7) .
C50 C51 1.531(6) .
C52 C53 1.491(6) .
C54 C55 1.496(6) .
C56 C57 1.524(6) .
C56 C61 1.528(5) .
C57 C58 1.519(6) .
C58 C59 1.516(6) .
C59 C60 1.532(6) .
C60 C61 1.529(6) .
C62 C66 1.381(11) .
C62 C63 1.419(9) .
C63 C66 1.522(13) .
C64 C65 1.482(7) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 Cr1 O2 C1 1.7(3) . .
O6 Cr1 O2 C1 -90.9(3) . .
O3 Cr1 O2 C1 174.9(3) . .
O4 Cr1 O2 C1 92.8(3) . .
O7 Cr1 O2 C1 -89.7(9) . .
O2 Cr1 O3 C13 -81.1(2) . 2
O5 Cr1 O3 C13 -39.5(7) . 2
O6 Cr1 O3 C13 -171.8(2) . 2
O4 Cr1 O3 C13 9.6(2) . 2
O7 Cr1 O3 C13 105.9(2) . 2
O2 Cr1 O4 C12 77.0(2) . 2
O5 Cr1 O4 C12 160.6(2) . 2
O6 Cr1 O4 C12 -32.6(17) . 2
O3 Cr1 O4 C12 -11.7(2) . 2
O7 Cr1 O4 C12 -102.7(2) . 2
O2 Cr1 O5 C4 3.0(2) . 3_556
O6 Cr1 O5 C4 93.4(2) . 3_556
O3 Cr1 O5 C4 -38.9(7) . 3_556
O4 Cr1 O5 C4 -87.5(2) . 3_556
O7 Cr1 O5 C4 175.9(2) . 3_556
O2 Cr1 O6 C2 -178.9(2) . .
O5 Cr1 O6 C2 97.5(2) . .
O3 Cr1 O6 C2 -90.1(2) . .
O4 Cr1 O6 C2 -69.3(16) . .
O7 Cr1 O6 C2 1.2(2) . .
O2 Cr1 O7 C3 -5.1(10) . .
O5 Cr1 O7 C3 -95.7(2) . .
O6 Cr1 O7 C3 -3.9(2) . .
O3 Cr1 O7 C3 90.1(2) . .
O4 Cr1 O7 C3 172.3(2) . .
O18 Cr2 O14 C6 177.8(2) . .
O17 Cr2 O14 C6 -61.4(10) . .
O15 Cr2 O14 C6 0.9(2) . .
O19 Cr2 O14 C6 95.5(2) . .
O16 Cr2 O14 C6 -89.1(2) . .
O18 Cr2 O15 C7 -34.8(12) . .
O17 Cr2 O15 C7 171.4(2) . .
O14 Cr2 O15 C7 -3.1(2) . .
O19 Cr2 O15 C7 -95.0(3) . .
O16 Cr2 O15 C7 89.2(3) . .
O18 Cr2 O16 C8 -81.9(2) . .
O17 Cr2 O16 C8 8.3(2) . .
O14 Cr2 O16 C8 -174.6(2) . .
O15 Cr2 O16 C8 103.0(2) . .
O19 Cr2 O16 C8 -37.8(10) . .
O18 Cr2 O17 C9 81.1(2) . .
O14 Cr2 O17 C9 -39.9(11) . .
O15 Cr2 O17 C9 -101.5(2) . .
O19 Cr2 O17 C9 163.3(2) . .
O16 Cr2 O17 C9 -11.9(2) . .
O17 Cr2 O18 C10 92.7(2) . .
O14 Cr2 O18 C10 -92.5(2) . .
O15 Cr2 O18 C10 -61.2(11) . .
O19 Cr2 O18 C10 -0.3(2) . .
O16 Cr2 O18 C10 175.0(2) . .
O18 Cr2 O19 C11 0.4(2) . .
O17 Cr2 O19 C11 -89.7(2) . .
O14 Cr2 O19 C11 92.7(2) . .
O15 Cr2 O19 C11 175.3(2) . .
O16 Cr2 O19 C11 -44.1(9) . .
C64 O36 O38 C66 129.1(7) . .
C63 O36 O38 C66 -4.0(10) . .
C63 O36 O38 C64 -133.1(12) . .
C66 O36 O38 C64 -129.1(7) . .
Cr1 O2 C1 O1 174.6(3) . .
Cr1 O2 C1 C4 -5.3(4) . 3_556
Mn1 O8 C2 O6 -179.7(3) . .
Mn1 O8 C2 C3 -1.9(4) . .
Cr1 O6 C2 O8 179.1(3) . .
Cr1 O6 C2 C3 1.2(3) . .
Mn1 O9 C3 O7 -174.3(3) . .
Mn1 O9 C3 C2 6.4(4) . .
Cr1 O7 C3 O9 -173.8(3) . .
Cr1 O7 C3 C2 5.5(4) . .
O8 C2 C3 O9 -3.4(5) . .
O6 C2 C3 O9 174.7(3) . .
O8 C2 C3 O7 177.3(3) . .
O6 C2 C3 O7 -4.6(4) . .
Mn1 O10 C4 O5 -9.8(9) . 3_556
Mn1 O10 C4 C1 169.8(4) . 3_556
Mn1 O13 C6 O14 -179.5(3) . .
Mn1 O13 C6 C7 0.3(4) . .
Cr2 O14 C6 O13 -179.0(3) . .
Cr2 O14 C6 C7 1.2(4) . .
Mn1 O12 C7 O15 -174.9(3) . .
Mn1 O12 C7 C6 6.4(4) . .
Cr2 O15 C7 O12 -174.3(3) . .
Cr2 O15 C7 C6 4.5(4) . .
O13 C6 C7 O12 -4.8(5) . .
O14 C6 C7 O12 175.0(3) . .
O13 C6 C7 O15 176.3(3) . .
O14 C6 C7 O15 -3.9(5) . .
Cr2 O16 C8 O24 176.9(3) . 2_655
Cr2 O16 C8 C9 -3.9(4) . .
Cr2 O17 C9 O25 -168.4(3) . 2_655
Cr2 O17 C9 C8 12.9(4) . .
O24 C8 C9 O25 -5.6(5) 2_655 2_655
O16 C8 C9 O25 175.1(3) . 2_655
O24 C8 C9 O17 173.2(3) 2_655 .
O16 C8 C9 O17 -6.1(4) . .
Mn2 O20 C10 O18 -179.4(3) . .
Mn2 O20 C10 C11 0.2(4) . .
Cr2 O18 C10 O20 179.8(3) . .
Cr2 O18 C10 C11 0.2(3) . .
Mn2 O21 C11 O19 178.9(3) . .
Mn2 O21 C11 C10 -2.1(4) . .
Cr2 O19 C11 O21 178.7(3) . .
Cr2 O19 C11 C10 -0.4(3) . .
O20 C10 C11 O21 1.3(5) . .
O18 C10 C11 O21 -179.0(3) . .
O20 C10 C11 O19 -179.5(3) . .
O18 C10 C11 O19 0.2(4) . .
Mn2 O23 C12 O4 -177.0(3) . 2_545
Mn2 O23 C12 C13 1.6(4) . .
Mn2 O22 C13 O3 -178.2(3) . 2_545
Mn2 O22 C13 C12 3.0(4) . .
O23 C12 C13 O22 -3.3(5) . .
O4 C12 C13 O22 175.5(3) 2_545 .
O23 C12 C13 O3 177.9(3) . 2_545
O4 C12 C13 O3 -3.4(5) 2_545 2_545
C19 C14 C15 F1 -178.8(4) . .
N1 C14 C15 F1 -1.5(6) . .
C19 C14 C15 C16 0.4(6) . .
N1 C14 C15 C16 177.8(4) . .
F1 C15 C16 C17 179.1(4) . .
C14 C15 C16 C17 -0.1(7) . .
C15 C16 C17 C18 -0.2(7) . .
C16 C17 C18 C19 0.3(7) . .
C15 C14 C19 C18 -0.4(6) . .
N1 C14 C19 C18 -177.6(3) . .
C17 C18 C19 C14 0.0(6) . .
C25 C20 C21 F2 -178.8(4) . .
N2 C20 C21 F2 -1.8(7) . .
C25 C20 C21 C22 0.8(8) . .
N2 C20 C21 C22 177.8(5) . .
C20 C21 C22 C23 0.6(9) . .
F2 C21 C22 C23 -179.8(5) . .
C21 C22 C23 C24 -0.2(9) . .
C22 C23 C24 C25 -1.8(9) . .
C23 C24 C25 C20 3.2(8) . .
C21 C20 C25 C24 -2.7(7) . .
N2 C20 C25 C24 -179.8(4) . .
C45 O31 C26 C27 -165.8(3) . .
C45 O31 C26 C31 69.8(4) . .
O31 C26 C27 C28 -179.5(3) . .
C31 C26 C27 C28 -54.7(4) . .
C26 C27 C28 C29 55.6(5) . .
C27 C28 C29 C30 -57.5(4) . .
C28 C29 C30 C31 59.0(4) . .
C32 O26 C31 C26 -161.9(3) . .
C32 O26 C31 C30 77.4(4) . .
O31 C26 C31 O26 52.8(4) . .
C27 C26 C31 O26 -68.2(4) . .
O31 C26 C31 C30 174.9(3) . .
C27 C26 C31 C30 53.9(4) . .
C29 C30 C31 O26 63.5(4) . .
C29 C30 C31 C26 -56.3(4) . .
C31 O26 C32 C33 -173.4(3) . .
C34 O27 C33 C32 -172.7(3) . .
O26 C32 C33 O27 -62.6(4) . .
C33 O27 C34 C35 -176.9(3) . .
C36 O28 C35 C34 171.2(3) . .
O27 C34 C35 O28 73.2(4) . .
C35 O28 C36 C41 63.5(4) . .
C35 O28 C36 C37 -172.3(3) . .
O28 C36 C37 C38 178.2(3) . .
C41 C36 C37 C38 -57.6(4) . .
C36 C37 C38 C39 59.4(5) . .
C37 C38 C39 C40 -57.2(5) . .
C38 C39 C40 C41 54.2(5) . .
C42 O29 C41 C36 -154.0(3) . .
C42 O29 C41 C40 83.6(4) . .
O28 C36 C41 O29 52.4(4) . .
C37 C36 C41 O29 -69.5(4) . .
O28 C36 C41 C40 175.1(3) . .
C37 C36 C41 C40 53.2(4) . .
C39 C40 C41 O29 69.2(4) . .
C39 C40 C41 C36 -51.8(4) . .
C41 O29 C42 C43 -173.3(3) . .
C44 O30 C43 C42 -179.1(3) . .
O29 C42 C43 O30 -68.4(4) . .
C43 O30 C44 C45 179.6(3) . .
C26 O31 C45 C44 173.7(3) . .
O30 C44 C45 O31 68.9(4) . .
C65 O37 C46 C51 69.7(5) . .
C65 O37 C46 C47 -166.2(4) . .
O37 C46 C47 C48 -179.0(4) . .
C51 C46 C47 C48 -54.2(6) . .
C46 C47 C48 C49 58.6(6) . .
C47 C48 C49 C50 -60.8(6) . .
C48 C49 C50 C51 58.0(6) . .
O37 C46 C51 O32 52.6(5) . .
C47 C46 C51 O32 -68.6(5) . .
O37 C46 C51 C50 173.0(4) . .
C47 C46 C51 C50 51.9(5) . .
C52 O32 C51 C46 -156.5(4) . .
C52 O32 C51 C50 80.7(4) . .
C49 C50 C51 C46 -53.0(6) . .
C49 C50 C51 O32 67.4(5) . .
C51 O32 C52 C53 -178.1(3) . .
C54 O33 C53 C52 -172.2(3) . .
O32 C52 C53 O33 -62.5(5) . .
C53 O33 C54 C55 -176.0(3) . .
C56 O34 C55 C54 168.5(3) . .
O33 C54 C55 O34 68.7(4) . .
C55 O34 C56 C57 -161.3(3) . .
C55 O34 C56 C61 73.7(4) . .
O34 C56 C57 C58 179.2(3) . .
C61 C56 C57 C58 -56.2(4) . .
C56 C57 C58 C59 57.2(5) . .
C57 C58 C59 C60 -57.4(5) . .
C58 C59 C60 C61 57.1(5) . .
C62 O35 C61 C56 -161.5(4) . .
C62 O35 C61 C60 78.3(4) . .
O34 C56 C61 O35 53.2(4) . .
C57 C56 C61 O35 -68.6(4) . .
O34 C56 C61 C60 175.1(3) . .
C57 C56 C61 C60 53.3(4) . .
C59 C60 C61 O35 66.2(4) . .
C59 C60 C61 C56 -53.7(5) . .
C61 O35 C62 C66 100.1(7) . .
C61 O35 C62 C63 174.5(6) . .
C66 C62 C63 O36 44.3(7) . .
O35 C62 C63 O36 -60.4(9) . .
O35 C62 C63 C66 -104.7(7) . .
O38 O36 C63 C62 -34.3(12) . .
C64 O36 C63 C62 -166.8(7) . .
C66 O36 C63 C62 -38.3(6) . .
O38 O36 C63 C66 4.0(10) . .
C64 O36 C63 C66 -128.5(7) . .
O38 O36 C64 C65 61.0(11) . .
C63 O36 C64 C65 -163.8(6) . .
C66 O36 C64 C65 129.0(8) . .
C63 O36 C64 O38 135.2(12) . .
C66 O36 C64 O38 67.9(11) . .
C66 O38 C64 O36 -58.6(10) . .
O36 O38 C64 C65 -125.6(10) . .
C66 O38 C64 C65 175.8(7) . .
C46 O37 C65 C64 172.0(5) . .
O36 C64 C65 O37 53.8(8) . .
O38 C64 C65 O37 77.2(5) . .
C63 C62 C66 O38 -57.9(9) . .
O35 C62 C66 O38 54.6(11) . .
O35 C62 C66 C63 112.5(6) . .
C63 C62 C66 O36 -34.6(5) . .
O35 C62 C66 O36 77.9(7) . .
O36 O38 C66 C62 49.8(12) . .
C64 O38 C66 C62 84.3(10) . .
O36 O38 C66 C63 3.3(8) . .
C64 O38 C66 C63 37.8(7) . .
C64 O38 C66 O36 34.4(6) . .
O36 C63 C66 C62 -135.4(7) . .
C62 C63 C66 O38 133.3(7) . .
O36 C63 C66 O38 -2.1(5) . .
C62 C63 C66 O36 135.4(7) . .
O38 O36 C66 C62 -138.6(10) . .
C64 O36 C66 C62 129.7(8) . .
C63 O36 C66 C62 37.3(6) . .
C64 O36 C66 O38 -91.7(12) . .
C63 O36 C66 O38 175.9(10) . .
O38 O36 C66 C63 -175.9(10) . .
C64 O36 C66 C63 92.4(9) . .
C4 O10 Mn1 O11 -163.7(6) . .
C4 O10 Mn1 O8 -1.2(6) . .
C4 O10 Mn1 O13 87.7(7) . .
C4 O10 Mn1 O9 -76.2(6) . .
C4 O10 Mn1 O12 105.5(6) . .
C5 O11 Mn1 O10 123.8(3) . .
C5 O11 Mn1 O8 17.8(5) . .
C5 O11 Mn1 O13 -71.7(3) . .
C5 O11 Mn1 O9 34.4(3) . .
C5 O11 Mn1 O12 -146.5(3) . .
C2 O8 Mn1 O10 -84.8(2) . .
C2 O8 Mn1 O11 21.0(5) . .
C2 O8 Mn1 O13 111.6(2) . .
C2 O8 Mn1 O9 3.7(2) . .
C2 O8 Mn1 O12 -175.6(2) . .
C6 O13 Mn1 O10 20.6(5) . .
C6 O13 Mn1 O11 -87.7(3) . .
C6 O13 Mn1 O8 110.6(3) . .
C6 O13 Mn1 O9 -176.2(2) . .
C6 O13 Mn1 O12 2.1(2) . .
C3 O9 Mn1 O10 88.2(2) . .
C3 O9 Mn1 O11 179.8(2) . .
C3 O9 Mn1 O8 -5.5(2) . .
C3 O9 Mn1 O13 -87.1(2) . .
C3 O9 Mn1 O12 154(3) . .
C7 O12 Mn1 O10 -179.6(3) . .
C7 O12 Mn1 O11 88.9(3) . .
C7 O12 Mn1 O8 -86.0(3) . .
C7 O12 Mn1 O13 -4.7(3) . .
C7 O12 Mn1 O9 115(3) . .
C10 O20 Mn2 O22 86.8(2) . .
C10 O20 Mn2 O24 -102.9(2) . .
C10 O20 Mn2 O25 -57.2(5) . .
C10 O20 Mn2 O23 163.6(2) . .
C10 O20 Mn2 O21 -0.9(2) . .
C13 O22 Mn2 O20 98.5(3) . .
C13 O22 Mn2 O24 -41.9(5) . .
C13 O22 Mn2 O25 -90.9(3) . .
C13 O22 Mn2 O23 -1.7(2) . .
C13 O22 Mn2 O21 174.1(3) . .
C8 O24 Mn2 O20 162.2(2) 2_645 .
C8 O24 Mn2 O22 -56.9(5) 2_645 .
C8 O24 Mn2 O25 -6.1(2) 2_645 .
C8 O24 Mn2 O23 -95.7(2) 2_645 .
C8 O24 Mn2 O21 86.1(2) 2_645 .
C9 O25 Mn2 O20 -44.4(5) 2_645 .
C9 O25 Mn2 O22 171.2(3) 2_645 .
C9 O25 Mn2 O24 3.0(2) 2_645 .
C9 O25 Mn2 O23 95.8(3) 2_645 .
C9 O25 Mn2 O21 -98.5(3) 2_645 .
C12 O23 Mn2 O20 -96.1(3) . .
C12 O23 Mn2 O22 -0.1(3) . .
C12 O23 Mn2 O24 170.1(3) . .
C12 O23 Mn2 O25 94.3(3) . .
C12 O23 Mn2 O21 -16.3(5) . .
C11 O21 Mn2 O20 1.6(2) . .
C11 O21 Mn2 O22 -97.4(2) . .
C11 O21 Mn2 O24 91.7(2) . .
C11 O21 Mn2 O25 168.3(2) . .
C11 O21 Mn2 O23 -81.7(4) . .
