#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:56:37 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716175.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_7716175
loop_
_publ_author_name
'Dinauer, Sabrina B.'
'Szlosek, Robert'
'Piesch, Martin'
'Balázs, Gábor'
'Reichl, Stephan'
'Prock, Lukas'
'Riesinger, Christoph'
'Walter, Marc D.'
'Scheer, Manfred'
_publ_section_title
;
 Homo- and heterobimetallic transition metal cluster derived from
 [Cp*Fe(η⁵-E₅)] (E = P, As) - unprecedented
 structural motifs of the resulting polypnictogen ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10201
_journal_page_last               10207
_journal_paper_doi               10.1039/d4dt01160k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C27 H44 Fe Mn P5'
_chemical_formula_sum            'C27 H44 Fe Mn P5'
_chemical_formula_weight         634.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-15
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-05-18 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.6500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.14780(10)
_cell_length_b                   13.55300(10)
_cell_length_c                   18.5913(2)
_cell_measurement_reflns_used    28267
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.0310
_cell_measurement_theta_min      3.9580
_cell_volume                     2997.80(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     71.00 122.00   0.50    0.10    --   79.50  22.00-148.86  102
  2  ω     66.00  94.00   0.50    0.10    --   78.00  23.00-106.93   56
  3  ω     90.00 116.00   0.50    0.10    --   79.50  21.00 -88.74   52
  4  ω     65.00 104.00   0.50    0.10    --   79.50  22.00  43.22   78
  5  ω     92.00 124.00   0.50    0.10    --   79.50  44.00  49.08   64
  6  ω     91.00 117.00   0.50    0.10    --   79.50  16.00 151.38   52
  7  ω     72.00 120.00   0.50    0.10    --   78.00  23.00 174.60   96
  8  ω     52.00  78.00   0.50    0.10    --   79.50  16.00 151.38   52
  9  ω     49.00  90.00   0.50    0.10    --   79.50   4.00 176.36   82
 10  ω     38.00  91.00   0.50    0.10    --   62.52  15.00 150.00  106
 11  ω     46.00 104.00   0.50    0.10    --   79.50   4.00  36.56  116
 12  ω     52.00  88.00   0.50    0.10    --   62.52   0.00 -90.00   72
 13  ω     53.00  81.00   0.50    0.10    --   79.50 -87.00  77.70   56
 14  ω     82.00 110.00   0.50    0.10    --   79.50-128.00 121.45   56
 15  ω     46.00  72.00   0.50    0.10    --   79.50-128.00 121.45   52
 16  ω     63.00 109.00   0.50    0.10    --   79.50-126.00  77.29   92
 17  ω     46.00  72.00   0.50    0.10    --   79.50-126.00 -46.89   52
 18  ω     45.00 121.00   0.50    0.10    --   79.50-166.00 -57.56  152
 19  ω     84.00 109.00   0.50    0.10    --   79.50-126.00 -46.89   50
 20  ω     84.00 111.00   0.50    0.10    --   79.50-130.00-162.07   54
 21  ω     52.00  78.00   0.50    0.10    --   75.28-125.00-150.00   52
 22  ω     36.00  62.00   0.50    0.10    --   79.50-130.00-162.07   52
 23  ω     41.00  90.00   0.50    0.10    --   75.28-125.00  30.00   98
 24  ω     35.00  84.00   0.50    0.10    --   75.56-125.00  60.00   98
 25  ω     33.00  58.00   0.50    0.10    --   75.28-125.00  90.00   50
 26  ω     42.00  68.00   0.50    0.10    --   79.50-124.00  79.54   52
 27  ω     73.00  98.00   0.50    0.10    --   75.28-125.00 150.00   50
 28  ω     40.00  81.00   0.50    0.10    --   79.50-123.00  -1.19   82
 29  ω     83.00 108.00   0.50    0.10    --   79.50-124.00  -2.51   50
 30  ω     54.00  95.00   0.50    0.10    --   79.50-120.00 -17.47   82
 31  ω     36.00  98.00   0.50    0.10    --   79.50-124.00 -79.53  124
 32  ω     59.00  85.00   0.50    0.10    --   79.50-116.00 -95.77   52
 33  ω     29.00  54.00   0.50    0.10    --   62.52 -95.00-180.00   50
 34  ω     25.00  70.00   0.50    0.10    --   62.52 -95.00-120.00   90
 35  ω     39.00  68.00   0.50    0.10    --   75.56 -95.00 -90.00   58
 36  ω     69.00  94.00   0.50    0.10    --   79.50-104.00 -26.82   50
 37  ω     40.00  70.00   0.50    0.10    --   75.56 -95.00  30.00   60
 38  ω     33.00  69.00   0.50    0.10    --   62.52 -95.00  90.00   72
 39  ω     57.00  83.00   0.50    0.10    --   79.50-114.00 163.50   52
 40  ω     37.00  69.00   0.50    0.10    --   75.28 -95.00 120.00   64
 41  ω     41.00  66.00   0.50    0.10    --   75.56 -95.00  60.00   50
 42  ω     39.00  65.00   0.50    0.10    --   75.56 -95.00-150.00   52
 43  ω     42.00 110.00   0.50    0.10    --   79.50  -1.00 -51.68  136
 44  ω     38.00  63.00   0.50    0.10    --   79.50 -54.00 -51.05   50
 45  ω     44.00 100.00   0.50    0.10    --   79.50  -2.00-111.68  112
 46  ω     89.00 115.00   0.50    0.10    --   79.50 157.00-172.04   52
 47  ω    -78.00 -51.00   0.50    0.10    --  -75.50 131.00 -63.53   54
 48  ω    -99.00 -68.00   0.50    0.10    --  -70.22 125.00   0.00   62
 49  ω    -69.00 -26.00   0.50    0.10    --  -70.22 125.00 -60.00   86
 50  ω    -51.00 -26.00   0.50    0.10    --  -70.22 125.00   0.00   50
 51  ω    -67.00 -39.00   0.50    0.10    --  -75.50 123.00   7.51   56
 52  ω   -103.00 -74.00   0.50    0.10    --  -75.50 123.00   7.51   58
 53  ω    -66.00 -41.00   0.50    0.10    --  -75.50  64.00  72.62   50
 54  ω    -69.00 -33.00   0.50    0.10    --  -70.22   0.00-120.00   72
 55  ω   -108.00 -38.00   0.50    0.10    --  -70.22   0.00-180.00  140
 56  ω   -103.00 -78.00   0.50    0.10    --  -75.50 -80.00  14.50   50
 57  ω   -107.00 -81.00   0.50    0.10    --  -75.50 -74.00  21.22   52
 58  ω   -111.00 -85.00   0.50    0.10    --  -75.50 -66.00  22.56   52
 59  ω    -98.00 -73.00   0.50    0.10    --  -70.00 -79.00  47.90   50
 60  ω   -105.00 -79.00   0.50    0.10    --  -75.50 -76.00  41.70   52
 61  ω   -116.00 -90.00   0.50    0.10    --  -75.50 -46.00  96.91   52
 62  ω    -97.00 -39.00   0.50    0.10    --  -70.22 -15.00 120.00  116
 63  ω    -98.00 -42.00   0.50    0.10    --  -63.96 -15.00-120.00  112
 64  ω   -119.00 -94.00   0.50    0.10    --  -75.50-129.00-172.52   50
 65  ω   -109.00 -84.00   0.50    0.10    --  -75.50 -83.00  17.65   50
 66  ω   -108.00 -82.00   0.50    0.10    --  -75.50 -83.00  28.24   52
 67  ω   -105.00 -80.00   0.50    0.10    --  -75.50 -83.00  40.83   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0604129000
_diffrn_orient_matrix_UB_12      -0.0933034000
_diffrn_orient_matrix_UB_13      -0.0352415000
_diffrn_orient_matrix_UB_21      0.0065967000
_diffrn_orient_matrix_UB_22      -0.0450502000
_diffrn_orient_matrix_UB_23      0.0768348000
_diffrn_orient_matrix_UB_31      -0.1143577000
_diffrn_orient_matrix_UB_32      0.0467101000
_diffrn_orient_matrix_UB_33      0.0036870000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59246
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.220
_diffrn_reflns_theta_min         4.007
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.935
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.83a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'brownish green'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0595P)²+1.2635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5702
_reflns_number_total             6140
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01160k2.cif
_cod_data_source_block           abs_gaus_erroroff
_cod_depositor_comments
'Adding full bibliography for 7716174--7716180.cif.'
_cod_database_code               7716175
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         (C17H29C10H15FeP5Mn)2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.382
_shelx_estimated_absorpt_t_min   0.182
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A)
1.b Idealised Me refined as rotating group:
 C00I(H00B,H00C,H00D), C00K(H00E,H00F,H00G), C00L(H00H,H00I,H00J), C00N(H00K,
 H00L,H00M), C00O(H00N,H00O,H00P), C00P(H00Q,H00R,H00S), C00Q(H00T,H00U,H00V),
 C00S(H00W,H00X,H00Y), C00T(H00Z,H,HA), C00U(H00,HB,HC), C00V(H1,HD,HE),
 C00W(H2,HF,HG), C00X(H3,HH,HI), C00Y(H4,HJ,HK)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.774
_oxdiff_exptl_absorpt_empirical_full_min 0.591
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.34169(2) 0.74742(2) 0.28865(2) 0.01497(9) Uani 1 1 d . . . . .
Fe02 Fe 0.21670(2) 0.74963(2) 0.42000(2) 0.01662(9) Uani 1 1 d . . . . .
P003 P 0.25003(4) 0.87964(3) 0.33761(3) 0.02185(11) Uani 1 1 d . . . . .
P004 P 0.14332(4) 0.75979(3) 0.29170(3) 0.02153(12) Uani 1 1 d . . . . .
P005 P 0.37970(4) 0.66043(4) 0.40601(3) 0.02262(12) Uani 1 1 d . . . . .
P006 P 0.39660(4) 0.81794(4) 0.40817(3) 0.02284(12) Uani 1 1 d . . . . .
P007 P 0.22954(4) 0.62431(4) 0.32810(3) 0.02183(12) Uani 1 1 d . . . . .
C008 C 0.37814(14) 0.66179(13) 0.20115(9) 0.0171(3) Uani 1 1 d . . . . .
H008 H 0.355066 0.595108 0.192596 0.021 Uiso 1 1 calc R U . . .
C009 C 0.31406(16) 0.74515(11) 0.17047(11) 0.0171(4) Uani 1 1 d . . . . .
C00A C 0.37815(14) 0.82879(13) 0.19906(9) 0.0170(3) Uani 1 1 d . . . . .
H00A H 0.354984 0.895200 0.189130 0.020 Uiso 1 1 calc R U . . .
C00B C 0.48219(14) 0.69229(13) 0.24667(9) 0.0170(3) Uani 1 1 d . . . . .
C00C C 0.48257(14) 0.79989(13) 0.24494(9) 0.0169(3) Uani 1 1 d . . . . .
C00D C 0.23555(17) 0.73128(15) 0.53345(11) 0.0238(4) Uani 1 1 d . . . . .
C00E C 0.21342(17) 0.74376(13) 0.10707(11) 0.0213(4) Uani 1 1 d . . . . .
C00F C 0.06603(15) 0.71409(15) 0.45115(10) 0.0217(4) Uani 1 1 d . . . . .
C00G C 0.08854(16) 0.81714(14) 0.46208(10) 0.0224(4) Uani 1 1 d . . . . .
C00H C 0.15701(15) 0.66048(14) 0.49531(10) 0.0223(4) Uani 1 1 d . . . . .
C00I C 0.52422(16) 0.97728(14) 0.28546(11) 0.0245(4) Uani 1 1 d . . . . .
H00B H 0.460805 0.997425 0.246825 0.037 Uiso 1 1 calc R U . . .
H00C H 0.582171 1.028647 0.292152 0.037 Uiso 1 1 calc R U . . .
H00D H 0.498216 0.967682 0.331551 0.037 Uiso 1 1 calc R U . . .
C00J C 0.19347(16) 0.82772(15) 0.51222(10) 0.0235(4) Uani 1 1 d . . . . .
C00K C 0.14594(16) 0.83965(15) 0.10233(11) 0.0256(4) Uani 1 1 d . . . . .
H00E H 0.113598 0.846542 0.146277 0.038 Uiso 1 1 calc R U . . .
H00F H 0.085393 0.838097 0.058615 0.038 Uiso 1 1 calc R U . . .
H00G H 0.195588 0.895749 0.099045 0.038 Uiso 1 1 calc R U . . .
C00L C 0.61384(17) 0.89847(15) 0.19040(11) 0.0280(4) Uani 1 1 d . . . . .
H00H H 0.644785 0.837273 0.174586 0.042 Uiso 1 1 calc R U . . .
H00I H 0.672017 0.949662 0.198010 0.042 Uiso 1 1 calc R U . . .
H00J H 0.550140 0.920146 0.152545 0.042 Uiso 1 1 calc R U . . .
C00M C 0.57364(15) 0.88004(14) 0.26323(10) 0.0200(4) Uani 1 1 d . . . . .
C00N C -0.03655(16) 0.67033(16) 0.40411(11) 0.0290(4) Uani 1 1 d . . . . .
H00K H -0.064539 0.714516 0.362734 0.044 Uiso 1 1 calc R U . . .
H00L H -0.094662 0.661597 0.433256 0.044 Uiso 1 1 calc R U . . .
H00M H -0.017777 0.606160 0.385473 0.044 Uiso 1 1 calc R U . . .
C00O C 0.65971(17) 0.62357(16) 0.22262(11) 0.0304(4) Uani 1 1 d . . . . .
H00N H 0.619849 0.617917 0.171411 0.046 Uiso 1 1 calc R U . . .
H00O H 0.715005 0.570258 0.233911 0.046 Uiso 1 1 calc R U . . .
H00P H 0.698259 0.687395 0.229990 0.046 Uiso 1 1 calc R U . . .
C00P C 0.63519(16) 0.62450(15) 0.35463(10) 0.0255(4) Uani 1 1 d . . . . .
H00Q H 0.651280 0.694047 0.366875 0.038 Uiso 1 1 calc R U . . .
H00R H 0.705787 0.587331 0.362198 0.038 Uiso 1 1 calc R U . . .
H00S H 0.587071 0.597607 0.386306 0.038 Uiso 1 1 calc R U . . .
C00Q C 0.34095(17) 0.70762(19) 0.58766(11) 0.0337(5) Uani 1 1 d . . . . .
H00T H 0.367215 0.641689 0.577498 0.051 Uiso 1 1 calc R U . . .
H00U H 0.325815 0.709265 0.637464 0.051 Uiso 1 1 calc R U . . .
H00V H 0.398893 0.756419 0.583538 0.051 Uiso 1 1 calc R U . . .
C00R C 0.57468(15) 0.61592(14) 0.27386(10) 0.0199(4) Uani 1 1 d . . . . .
C00S C 0.01178(17) 0.89857(15) 0.42904(12) 0.0307(4) Uani 1 1 d . . . . .
H00W H 0.055978 0.958047 0.424920 0.046 Uiso 1 1 calc R U . . .
H00X H -0.042258 0.912339 0.460407 0.046 Uiso 1 1 calc R U . . .
H00Y H -0.028704 0.878735 0.380132 0.046 Uiso 1 1 calc R U . . .
C00T C 0.13646(17) 0.65507(15) 0.10989(11) 0.0268(4) Uani 1 1 d . . . . .
H00Z H 0.180271 0.594059 0.111920 0.040 Uiso 1 1 calc R U . . .
H H 0.076428 0.654598 0.065879 0.040 Uiso 1 1 calc R U . . .
HA H 0.103389 0.659766 0.153685 0.040 Uiso 1 1 calc R U . . .
C00U C 0.52548(17) 0.51096(14) 0.26579(11) 0.0284(4) Uani 1 1 d . . . . .
H00 H 0.465772 0.505444 0.294004 0.043 Uiso 1 1 calc R U . . .
HB H 0.584922 0.463115 0.284359 0.043 Uiso 1 1 calc R U . . .
HC H 0.494404 0.497470 0.213876 0.043 Uiso 1 1 calc R U . . .
C00V C 0.2627(2) 0.73513(17) 0.03717(12) 0.0341(5) Uani 1 1 d . . . . .
H1 H 0.310735 0.792301 0.033700 0.051 Uiso 1 1 calc R U . . .
HD H 0.201325 0.733051 -0.006067 0.051 Uiso 1 1 calc R U . . .
HE H 0.307306 0.674563 0.039409 0.051 Uiso 1 1 calc R U . . .
C00W C 0.16589(18) 0.55083(15) 0.50162(12) 0.0310(4) Uani 1 1 d . . . . .
H2 H 0.127126 0.520589 0.455551 0.046 Uiso 1 1 calc R U . . .
HF H 0.131107 0.528406 0.541930 0.046 Uiso 1 1 calc R U . . .
HG H 0.245262 0.531518 0.511520 0.046 Uiso 1 1 calc R U . . .
C00X C 0.67593(16) 0.85761(15) 0.32355(11) 0.0285(4) Uani 1 1 d . . . . .
H3 H 0.651663 0.846574 0.370072 0.043 Uiso 1 1 calc R U . . .
HH H 0.728088 0.913534 0.328826 0.043 Uiso 1 1 calc R U . . .
HI H 0.713708 0.798324 0.310466 0.043 Uiso 1 1 calc R U . . .
C00Y C 0.24890(18) 0.92351(16) 0.53921(11) 0.0325(5) Uani 1 1 d . . . . .
H4 H 0.330318 0.913691 0.553512 0.049 Uiso 1 1 calc R U . . .
HJ H 0.219761 0.946450 0.581746 0.049 Uiso 1 1 calc R U . . .
HK H 0.232808 0.972897 0.499991 0.049 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 0 3 0.1139
-3 -8 2 0.1045
4 -8 -1 0.1282
7 3 -3 0.0987
-2 0 12 0.0424
-5 4 -6 0.0949
0 2 -12 0.0769
4 -1 -11 0.0775
2 -2 11 0.0405
7 3 1 0.0890
-2 -8 -5 0.1071
2 2 11 0.0453
-2 4 11 0.0607
6 3 -7 0.0924
-4 7 -3 0.0988
1 4 -11 0.0808
-3 5 -8 0.0780
-4 -1 -9 0.0927
2 -4 -10 0.0988
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P003 Mn01 P004 52.922(18) . . ?
P003 Mn01 P005 92.313(19) . . ?
P003 Mn01 P006 53.709(18) . . ?
P004 Mn01 P005 91.259(19) . . ?
P006 Mn01 P004 92.447(19) . . ?
P006 Mn01 P005 52.723(19) . . ?
P007 Mn01 P003 93.97(2) . . ?
P007 Mn01 P004 53.429(17) . . ?
P007 Mn01 P005 52.998(17) . . ?
P007 Mn01 P006 93.671(19) . . ?
C008 Mn01 P003 153.06(5) . . ?
C008 Mn01 P004 114.74(5) . . ?
C008 Mn01 P005 113.02(5) . . ?
C008 Mn01 P006 150.75(5) . . ?
C008 Mn01 P007 94.28(5) . . ?
C008 Mn01 C009 38.94(6) . . ?
C008 Mn01 C00A 64.63(8) . . ?
C008 Mn01 C00B 39.24(6) . . ?
C008 Mn01 C00C 65.57(7) . . ?
C009 Mn01 P003 114.28(5) . . ?
C009 Mn01 P004 94.23(5) . . ?
C009 Mn01 P005 150.12(4) . . ?
C009 Mn01 P006 155.73(5) . . ?
C009 Mn01 P007 109.01(5) . . ?
C009 Mn01 C00C 65.97(7) . . ?
C00A Mn01 P003 95.56(5) . . ?
C00A Mn01 P004 110.41(5) . . ?
C00A Mn01 P005 157.34(5) . . ?
C00A Mn01 P006 117.40(5) . . ?
C00A Mn01 P007 146.85(5) . . ?
C00A Mn01 C009 38.71(6) . . ?
C00A Mn01 C00B 65.66(7) . . ?
C00A Mn01 C00C 39.14(6) . . ?
C00B Mn01 P003 150.00(5) . . ?
C00B Mn01 P004 153.82(5) . . ?
C00B Mn01 P005 97.81(5) . . ?
C00B Mn01 P006 112.59(5) . . ?
C00B Mn01 P007 114.66(5) . . ?
C00B Mn01 C009 66.19(7) . . ?
C00B Mn01 C00C 39.59(7) . . ?
C00C Mn01 P003 111.28(5) . . ?
C00C Mn01 P004 148.48(5) . . ?
C00C Mn01 P005 118.33(5) . . ?
C00C Mn01 P006 97.17(5) . . ?
C00C Mn01 P007 154.23(5) . . ?
P003 Fe02 P006 52.828(18) . . ?
P003 Fe02 P007 91.21(2) . . ?
P004 Fe02 P003 53.100(18) . . ?
P004 Fe02 P005 94.10(2) . . ?
P004 Fe02 P006 92.815(19) . . ?
P004 Fe02 P007 53.166(17) . . ?
P005 Fe02 P003 92.947(19) . . ?
P005 Fe02 P006 53.024(19) . . ?
P005 Fe02 P007 52.871(17) . . ?
P006 Fe02 P007 90.917(19) . . ?
C00D Fe02 P003 136.61(6) . . ?
C00D Fe02 P004 164.27(6) . . ?
C00D Fe02 P005 97.23(6) . . ?
C00D Fe02 P006 102.71(6) . . ?
C00D Fe02 P007 127.97(6) . . ?
C00F Fe02 P003 127.75(6) . . ?
C00F Fe02 P004 96.88(6) . . ?
C00F Fe02 P005 135.23(6) . . ?
C00F Fe02 P006 166.35(6) . . ?
C00F Fe02 P007 102.59(6) . . ?
C00F Fe02 C00D 67.39(8) . . ?
C00F Fe02 C00G 40.07(7) . . ?
C00F Fe02 C00H 40.22(7) . . ?
C00G Fe02 P003 98.66(5) . . ?
C00G Fe02 P004 101.17(6) . . ?
C00G Fe02 P005 164.42(6) . . ?
C00G Fe02 P006 128.34(6) . . ?
C00G Fe02 P007 136.55(6) . . ?
C00G Fe02 C00D 67.19(8) . . ?
C00H Fe02 P003 166.07(5) . . ?
C00H Fe02 P004 126.61(6) . . ?
C00H Fe02 P005 100.88(5) . . ?
C00H Fe02 P006 136.36(6) . . ?
C00H Fe02 P007 98.45(6) . . ?
C00H Fe02 C00D 40.20(8) . . ?
C00H Fe02 C00G 67.43(7) . . ?
C00J Fe02 P003 102.64(6) . . ?
C00J Fe02 P004 135.36(6) . . ?
C00J Fe02 P005 127.06(6) . . ?
C00J Fe02 P006 98.93(5) . . ?
C00J Fe02 P007 166.02(6) . . ?
C00J Fe02 C00D 40.08(7) . . ?
C00J Fe02 C00F 67.42(7) . . ?
C00J Fe02 C00G 39.99(7) . . ?
C00J Fe02 C00H 67.58(8) . . ?
Mn01 P003 Fe02 81.102(17) . . ?
P004 P003 Mn01 64.56(2) . . ?
P004 P003 Fe02 62.35(2) . . ?
P004 P003 P006 107.88(3) . . ?
P006 P003 Mn01 63.188(19) . . ?
P006 P003 Fe02 63.635(19) . . ?
Fe02 P004 Mn01 81.170(19) . . ?
P003 P004 Mn01 62.523(19) . . ?
P003 P004 Fe02 64.55(2) . . ?
P003 P004 P007 107.70(3) . . ?
P007 P004 Mn01 61.735(19) . . ?
P007 P004 Fe02 64.857(19) . . ?
Fe02 P005 Mn01 80.844(17) . . ?
P006 P005 Mn01 62.351(18) . . ?
P006 P005 Fe02 64.571(18) . . ?
P006 P005 P007 107.76(3) . . ?
P007 P005 Mn01 61.628(19) . . ?
P007 P005 Fe02 64.946(19) . . ?
Mn01 P006 Fe02 81.024(18) . . ?
P003 P006 Mn01 63.103(19) . . ?
P003 P006 Fe02 63.537(19) . . ?
P005 P006 Mn01 64.926(19) . . ?
P005 P006 Fe02 62.406(17) . . ?
P005 P006 P003 108.10(3) . . ?
Mn01 P007 Fe02 81.258(17) . . ?
P004 P007 Mn01 64.836(19) . . ?
P004 P007 Fe02 61.977(19) . . ?
P005 P007 Mn01 65.374(19) . . ?
P005 P007 Fe02 62.183(19) . . ?
P005 P007 P004 108.12(3) . . ?
Mn01 C008 H008 123.3 . . ?
C009 C008 Mn01 71.97(10) . . ?
C009 C008 H008 124.7 . . ?
C009 C008 C00B 110.69(16) . . ?
C00B C008 Mn01 71.60(10) . . ?
C00B C008 H008 124.7 . . ?
C008 C009 Mn01 69.08(10) . . ?
C008 C009 C00E 126.21(15) . . ?
C00A C009 Mn01 69.23(10) . . ?
C00A C009 C008 105.66(17) . . ?
C00A C009 C00E 126.66(15) . . ?
C00E C009 Mn01 136.67(14) . . ?
Mn01 C00A H00A 123.1 . . ?
C009 C00A Mn01 72.06(11) . . ?
C009 C00A H00A 124.5 . . ?
C009 C00A C00C 110.99(16) . . ?
C00C C00A Mn01 71.94(10) . . ?
C00C C00A H00A 124.5 . . ?
C008 C00B Mn01 69.16(9) . . ?
C008 C00B C00C 106.37(14) . . ?
C008 C00B C00R 119.95(16) . . ?
C00C C00B Mn01 70.53(8) . . ?
C00C C00B C00R 132.49(14) . . ?
C00R C00B Mn01 134.15(12) . . ?
C00A C00C Mn01 68.91(9) . . ?
C00A C00C C00B 106.26(14) . . ?
C00A C00C C00M 116.69(16) . . ?
C00B C00C Mn01 69.87(8) . . ?
C00B C00C C00M 134.93(14) . . ?
C00M C00C Mn01 137.64(12) . . ?
C00H C00D Fe02 69.79(11) . . ?
C00H C00D C00Q 125.6(2) . . ?
C00J C00D Fe02 69.66(11) . . ?
C00J C00D C00H 108.05(18) . . ?
C00J C00D C00Q 126.3(2) . . ?
C00Q C00D Fe02 127.59(14) . . ?
C009 C00E C00K 111.88(15) . . ?
C009 C00E C00T 112.65(15) . . ?
C009 C00E C00V 105.48(17) . . ?
C00K C00E C00T 110.20(18) . . ?
C00K C00E C00V 108.10(16) . . ?
C00T C00E C00V 108.26(16) . . ?
C00G C00F Fe02 70.14(10) . . ?
C00G C00F C00H 108.08(16) . . ?
C00G C00F C00N 125.75(18) . . ?
C00H C00F Fe02 69.98(10) . . ?
C00H C00F C00N 126.13(19) . . ?
C00N C00F Fe02 127.22(13) . . ?
C00F C00G Fe02 69.79(9) . . ?
C00F C00G C00S 125.27(18) . . ?
C00J C00G Fe02 69.73(10) . . ?
C00J C00G C00F 108.13(16) . . ?
C00J C00G C00S 126.54(19) . . ?
C00S C00G Fe02 128.30(13) . . ?
C00D C00H Fe02 70.01(11) . . ?
C00D C00H C00W 126.61(18) . . ?
C00F C00H Fe02 69.80(10) . . ?
C00F C00H C00D 107.62(17) . . ?
C00F C00H C00W 125.75(18) . . ?
C00W C00H Fe02 126.84(13) . . ?
H00B C00I H00C 109.5 . . ?
H00B C00I H00D 109.5 . . ?
H00C C00I H00D 109.5 . . ?
C00M C00I H00B 109.5 . . ?
C00M C00I H00C 109.5 . . ?
C00M C00I H00D 109.5 . . ?
C00D C00J Fe02 70.26(11) . . ?
C00D C00J C00Y 125.94(19) . . ?
C00G C00J Fe02 70.28(10) . . ?
C00G C00J C00D 108.12(17) . . ?
C00G C00J C00Y 125.93(19) . . ?
C00Y C00J Fe02 126.05(13) . . ?
C00E C00K H00E 109.5 . . ?
C00E C00K H00F 109.5 . . ?
C00E C00K H00G 109.5 . . ?
H00E C00K H00F 109.5 . . ?
H00E C00K H00G 109.5 . . ?
H00F C00K H00G 109.5 . . ?
H00H C00L H00I 109.5 . . ?
H00H C00L H00J 109.5 . . ?
H00I C00L H00J 109.5 . . ?
C00M C00L H00H 109.5 . . ?
C00M C00L H00I 109.5 . . ?
C00M C00L H00J 109.5 . . ?
C00C C00M C00I 111.21(14) . . ?
C00C C00M C00L 105.08(15) . . ?
C00I C00M C00L 107.79(16) . . ?
C00X C00M C00C 117.64(15) . . ?
C00X C00M C00I 106.08(15) . . ?
C00X C00M C00L 108.69(15) . . ?
C00F C00N H00K 109.5 . . ?
C00F C00N H00L 109.5 . . ?
C00F C00N H00M 109.5 . . ?
H00K C00N H00L 109.5 . . ?
H00K C00N H00M 109.5 . . ?
H00L C00N H00M 109.5 . . ?
H00N C00O H00O 109.5 . . ?
H00N C00O H00P 109.5 . . ?
H00O C00O H00P 109.5 . . ?
C00R C00O H00N 109.5 . . ?
C00R C00O H00O 109.5 . . ?
C00R C00O H00P 109.5 . . ?
H00Q C00P H00R 109.5 . . ?
H00Q C00P H00S 109.5 . . ?
H00R C00P H00S 109.5 . . ?
C00R C00P H00Q 109.5 . . ?
C00R C00P H00R 109.5 . . ?
C00R C00P H00S 109.5 . . ?
C00D C00Q H00T 109.5 . . ?
C00D C00Q H00U 109.5 . . ?
C00D C00Q H00V 109.5 . . ?
H00T C00Q H00U 109.5 . . ?
H00T C00Q H00V 109.5 . . ?
H00U C00Q H00V 109.5 . . ?
C00B C00R C00O 106.72(15) . . ?
C00B C00R C00P 116.37(15) . . ?
C00B C00R C00U 110.30(15) . . ?
C00P C00R C00O 110.51(16) . . ?
C00P C00R C00U 105.36(15) . . ?
C00U C00R C00O 107.29(16) . . ?
C00G C00S H00W 109.5 . . ?
C00G C00S H00X 109.5 . . ?
C00G C00S H00Y 109.5 . . ?
H00W C00S H00X 109.5 . . ?
H00W C00S H00Y 109.5 . . ?
H00X C00S H00Y 109.5 . . ?
C00E C00T H00Z 109.5 . . ?
C00E C00T H 109.5 . . ?
C00E C00T HA 109.5 . . ?
H00Z C00T H 109.5 . . ?
H00Z C00T HA 109.5 . . ?
H C00T HA 109.5 . . ?
C00R C00U H00 109.5 . . ?
C00R C00U HB 109.5 . . ?
C00R C00U HC 109.5 . . ?
H00 C00U HB 109.5 . . ?
H00 C00U HC 109.5 . . ?
HB C00U HC 109.5 . . ?
C00E C00V H1 109.5 . . ?
C00E C00V HD 109.5 . . ?
C00E C00V HE 109.5 . . ?
H1 C00V HD 109.5 . . ?
H1 C00V HE 109.5 . . ?
HD C00V HE 109.5 . . ?
C00H C00W H2 109.5 . . ?
C00H C00W HF 109.5 . . ?
C00H C00W HG 109.5 . . ?
H2 C00W HF 109.5 . . ?
H2 C00W HG 109.5 . . ?
HF C00W HG 109.5 . . ?
C00M C00X H3 109.5 . . ?
C00M C00X HH 109.5 . . ?
C00M C00X HI 109.5 . . ?
H3 C00X HH 109.5 . . ?
H3 C00X HI 109.5 . . ?
HH C00X HI 109.5 . . ?
C00J C00Y H4 109.5 . . ?
C00J C00Y HJ 109.5 . . ?
C00J C00Y HK 109.5 . . ?
H4 C00Y HJ 109.5 . . ?
H4 C00Y HK 109.5 . . ?
HJ C00Y HK 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn01 P003 2.3852(5) . ?
Mn01 P004 2.4277(6) . ?
Mn01 P005 2.4407(5) . ?
Mn01 P006 2.3870(5) . ?
Mn01 P007 2.3624(5) . ?
Mn01 C008 2.1167(17) . ?
Mn01 C009 2.1548(19) . ?
Mn01 C00A 2.1177(17) . ?
Mn01 C00B 2.1490(17) . ?
Mn01 C00C 2.1579(17) . ?
Fe02 P003 2.4219(5) . ?
Fe02 P004 2.3759(6) . ?
Fe02 P005 2.3787(5) . ?
Fe02 P006 2.4239(5) . ?
Fe02 P007 2.4364(5) . ?
Fe02 C00D 2.090(2) . ?
Fe02 C00F 2.0845(18) . ?
Fe02 C00G 2.0892(18) . ?
Fe02 C00H 2.0870(18) . ?
Fe02 C00J 2.0819(18) . ?
P003 P004 2.1449(7) . ?
P003 P006 2.1557(7) . ?
P004 P007 2.1541(7) . ?
P005 P006 2.1442(7) . ?
P005 P007 2.1442(7) . ?
C008 H008 0.9500 . ?
C008 C009 1.424(2) . ?
C008 C00B 1.433(2) . ?
C009 C00A 1.416(2) . ?
C009 C00E 1.517(3) . ?
C00A H00A 0.9500 . ?
C00A C00C 1.433(2) . ?
C00B C00C 1.459(3) . ?
C00B C00R 1.536(2) . ?
C00C C00M 1.539(2) . ?
C00D C00H 1.435(3) . ?
C00D C00J 1.430(3) . ?
C00D C00Q 1.496(3) . ?
C00E C00K 1.530(3) . ?
C00E C00T 1.530(3) . ?
C00E C00V 1.541(3) . ?
C00F C00G 1.430(3) . ?
C00F C00H 1.434(3) . ?
C00F C00N 1.493(3) . ?
C00G C00J 1.426(3) . ?
C00G C00S 1.495(3) . ?
C00H C00W 1.493(3) . ?
C00I H00B 0.9800 . ?
C00I H00C 0.9800 . ?
C00I H00D 0.9800 . ?
C00I C00M 1.539(3) . ?
C00J C00Y 1.501(3) . ?
C00K H00E 0.9800 . ?
C00K H00F 0.9800 . ?
C00K H00G 0.9800 . ?
C00L H00H 0.9800 . ?
C00L H00I 0.9800 . ?
C00L H00J 0.9800 . ?
C00L C00M 1.550(2) . ?
C00M C00X 1.527(3) . ?
C00N H00K 0.9800 . ?
C00N H00L 0.9800 . ?
C00N H00M 0.9800 . ?
C00O H00N 0.9800 . ?
C00O H00O 0.9800 . ?
C00O H00P 0.9800 . ?
C00O C00R 1.544(2) . ?
C00P H00Q 0.9800 . ?
C00P H00R 0.9800 . ?
C00P H00S 0.9800 . ?
C00P C00R 1.537(3) . ?
C00Q H00T 0.9800 . ?
C00Q H00U 0.9800 . ?
C00Q H00V 0.9800 . ?
C00R C00U 1.539(3) . ?
C00S H00W 0.9800 . ?
C00S H00X 0.9800 . ?
C00S H00Y 0.9800 . ?
C00T H00Z 0.9800 . ?
C00T H 0.9800 . ?
C00T HA 0.9800 . ?
C00U H00 0.9800 . ?
C00U HB 0.9800 . ?
C00U HC 0.9800 . ?
C00V H1 0.9800 . ?
C00V HD 0.9800 . ?
C00V HE 0.9800 . ?
C00W H2 0.9800 . ?
C00W HF 0.9800 . ?
C00W HG 0.9800 . ?
C00X H3 0.9800 . ?
C00X HH 0.9800 . ?
C00X HI 0.9800 . ?
C00Y H4 0.9800 . ?
C00Y HJ 0.9800 . ?
C00Y HK 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn01 C008 C009 C00A 59.90(13) . . . . ?
Mn01 C008 C009 C00E -133.26(19) . . . . ?
Mn01 C008 C00B C00C -61.09(10) . . . . ?
Mn01 C008 C00B C00R 129.85(15) . . . . ?
Mn01 C009 C00A C00C 61.76(12) . . . . ?
Mn01 C009 C00E C00K 66.6(2) . . . . ?
Mn01 C009 C00E C00T -58.2(2) . . . . ?
Mn01 C009 C00E C00V -176.12(14) . . . . ?
Mn01 C00A C00C C00B 60.22(10) . . . . ?
Mn01 C00A C00C C00M -133.84(15) . . . . ?
Mn01 C00B C00C C00A -59.60(11) . . . . ?
Mn01 C00B C00C C00M 138.3(2) . . . . ?
Mn01 C00B C00R C00O -171.61(14) . . . . ?
Mn01 C00B C00R C00P -47.8(2) . . . . ?
Mn01 C00B C00R C00U 72.2(2) . . . . ?
Mn01 C00C C00M C00I -41.8(2) . . . . ?
Mn01 C00C C00M C00L -158.14(16) . . . . ?
Mn01 C00C C00M C00X 80.8(2) . . . . ?
Fe02 C00D C00H C00F -59.93(12) . . . . ?
Fe02 C00D C00H C00W 121.64(19) . . . . ?
Fe02 C00D C00J C00G 60.35(12) . . . . ?
Fe02 C00D C00J C00Y -120.81(18) . . . . ?
Fe02 C00F C00G C00J -59.41(12) . . . . ?
Fe02 C00F C00G C00S 123.27(18) . . . . ?
Fe02 C00F C00H C00D 60.06(12) . . . . ?
Fe02 C00F C00H C00W -121.49(18) . . . . ?
Fe02 C00G C00J C00D -60.34(13) . . . . ?
Fe02 C00G C00J C00Y 120.82(18) . . . . ?
C008 C009 C00A Mn01 -59.81(13) . . . . ?
C008 C009 C00A C00C 2.0(2) . . . . ?
C008 C009 C00E C00K 164.13(18) . . . . ?
C008 C009 C00E C00T 39.3(3) . . . . ?
C008 C009 C00E C00V -78.6(2) . . . . ?
C008 C00B C00C Mn01 60.19(11) . . . . ?
C008 C00B C00C C00A 0.60(16) . . . . ?
C008 C00B C00C C00M -161.55(19) . . . . ?
C008 C00B C00R C00O 99.12(19) . . . . ?
C008 C00B C00R C00P -137.02(17) . . . . ?
C008 C00B C00R C00U -17.1(2) . . . . ?
C009 C008 C00B Mn01 61.69(13) . . . . ?
C009 C008 C00B C00C 0.60(18) . . . . ?
C009 C008 C00B C00R -168.46(15) . . . . ?
C009 C00A C00C Mn01 -61.83(13) . . . . ?
C009 C00A C00C C00B -1.61(19) . . . . ?
C009 C00A C00C C00M 164.33(15) . . . . ?
C00A C009 C00E C00K -31.7(3) . . . . ?
C00A C009 C00E C00T -156.54(18) . . . . ?
C00A C009 C00E C00V 85.6(2) . . . . ?
C00A C00C C00M C00I 45.6(2) . . . . ?
C00A C00C C00M C00L -70.79(19) . . . . ?
C00A C00C C00M C00X 168.15(16) . . . . ?
C00B C008 C009 Mn01 -61.46(12) . . . . ?
C00B C008 C009 C00A -1.6(2) . . . . ?
C00B C008 C009 C00E 165.28(17) . . . . ?
C00B C00C C00M C00I -153.67(17) . . . . ?
C00B C00C C00M C00L 90.0(2) . . . . ?
C00B C00C C00M C00X -31.1(3) . . . . ?
C00C C00B C00R C00O -66.6(2) . . . . ?
C00C C00B C00R C00P 57.3(2) . . . . ?
C00C C00B C00R C00U 177.19(16) . . . . ?
C00E C009 C00A Mn01 133.43(19) . . . . ?
C00E C009 C00A C00C -164.80(17) . . . . ?
C00F C00G C00J Fe02 59.45(12) . . . . ?
C00F C00G C00J C00D -0.9(2) . . . . ?
C00F C00G C00J C00Y -179.73(17) . . . . ?
C00G C00F C00H Fe02 -60.05(12) . . . . ?
C00G C00F C00H C00D 0.02(19) . . . . ?
C00G C00F C00H C00W 178.46(16) . . . . ?
C00H C00D C00J Fe02 -59.45(13) . . . . ?
C00H C00D C00J C00G 0.9(2) . . . . ?
C00H C00D C00J C00Y 179.74(16) . . . . ?
C00H C00F C00G Fe02 59.95(12) . . . . ?
C00H C00F C00G C00J 0.54(19) . . . . ?
C00H C00F C00G C00S -176.78(17) . . . . ?
C00J C00D C00H Fe02 59.36(13) . . . . ?
C00J C00D C00H C00F -0.6(2) . . . . ?
C00J C00D C00H C00W -178.99(16) . . . . ?
C00N C00F C00G Fe02 -122.17(18) . . . . ?
C00N C00F C00G C00J 178.43(17) . . . . ?
C00N C00F C00G C00S 1.1(3) . . . . ?
C00N C00F C00H Fe02 122.08(18) . . . . ?
C00N C00F C00H C00D -177.86(17) . . . . ?
C00N C00F C00H C00W 0.6(3) . . . . ?
C00Q C00D C00H Fe02 -122.40(19) . . . . ?
C00Q C00D C00H C00F 177.67(17) . . . . ?
C00Q C00D C00H C00W -0.8(3) . . . . ?
C00Q C00D C00J Fe02 122.33(19) . . . . ?
C00Q C00D C00J C00G -177.31(17) . . . . ?
C00Q C00D C00J C00Y 1.5(3) . . . . ?
C00R C00B C00C Mn01 -132.69(19) . . . . ?
C00R C00B C00C C00A 167.71(18) . . . . ?
C00R C00B C00C C00M 5.6(3) . . . . ?
C00S C00G C00J Fe02 -123.27(19) . . . . ?
C00S C00G C00J C00D 176.38(17) . . . . ?
C00S C00G C00J C00Y -2.5(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.8576 0.3857 3.2558 0.3240 0.1809 0.9286
-2.5964 -8.2889 1.5649 0.8751 0.4765 -0.0845
4.0228 -7.5668 -1.2386 0.5066 0.2723 -0.8180
7.2806 3.2989 -3.2292 -0.6338 -0.3487 -0.6904
-1.8703 -0.3800 12.0484 -0.2762 0.9305 0.2406
-5.3776 3.5544 -5.5403 0.1885 -0.6213 0.7606
-0.3419 1.5180 -11.5242 0.2852 -0.9561 0.0675
4.3681 -1.0852 -11.0816 0.2279 -0.7738 -0.5911
1.5403 -2.0803 10.7723 -0.2786 0.9316 -0.2336
7.2105 2.5708 1.0786 -0.7135 0.0146 -0.7005
-2.0330 -7.5641 -4.5850 0.9902 -0.0249 -0.1377
1.5674 1.8580 10.8263 -0.6496 0.7585 -0.0525
-2.3757 3.5453 10.9489 -0.5731 0.6659 0.4777
6.4516 3.0228 -7.4431 -0.4095 -0.6655 -0.6240
-3.5294 7.2322 -3.0678 -0.3535 -0.5848 0.7301
0.6816 3.8849 -10.7652 -0.0243 -0.9977 0.0638
-2.9778 5.0278 -7.6887 -0.0183 -0.8369 0.5470
-3.9367 -1.4091 -8.8464 0.6811 -0.6422 0.3518
2.4990 -4.3090 -10.3727 0.6166 -0.5864 -0.5253
