#------------------------------------------------------------------------------
#$Date: 2026-05-05 10:56:37 +0200 (Tue, 05 May 2026) $
#$Revision: 305780 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/64/1576456.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_1576456
loop_
_publ_author_name
'Radović, Aleksa'
'Healy, Maria C.'
'Datta, Arnadeep'
'Das, Deborshee'
'Cai, Likun'
'Diaz, Steven'
'Gogoi, Achyut Ranjan'
'Wolford, Nikki J.'
'Carpenter, Stephanie H.'
'Brenessel, William W.'
'McCamant, David'
'Gutierrez, Osvaldo'
'Neidig, Michael L.'
_publ_section_title
;
 Iron tris-mesityl: a homoleptic iron(ii) ferrate species for directed C-H
 activation.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              7002
_journal_page_last               7009
_journal_paper_doi               10.1039/d5sc08832a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C27 H33 Fe, C20 H40 Br Mg O5'
_chemical_formula_sum            'C47 H73 Br Fe Mg O5'
_chemical_formula_weight         878.12
_chemical_name_systematic        012mch25
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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             2025-08-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2026-01-12 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.467(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4231(3)
_cell_length_b                   17.6759(5)
_cell_length_c                   21.3412(6)
_cell_measurement_reflns_used    14918
_cell_measurement_temperature    149.9(3)
_cell_measurement_theta_max      76.1430
_cell_measurement_theta_min      4.2750
_cell_volume                     4665.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -15.00   1.00    5.50    --  -41.90 -57.00 120.00   96
  2  ω    -44.00  20.00   1.00    5.50    --  -41.90  57.00-120.00   64
  3  ω     -2.00  27.00   1.00    5.50    --  -41.90  19.00 -60.00   29
  4  ω      7.00  33.00   1.00    5.50    --  -41.90  19.00-150.00   26
  5  ω     58.00  87.00   1.00    5.50    --   41.90-125.00-150.00   29
  6  ω    108.00 150.00   1.00   22.00    --  111.00  77.00-120.00   42
  7  ω     42.00  69.00   1.00   22.00    --  111.00 -45.00 -90.00   27
  8  ω     91.00 177.00   1.00   22.00    --  111.00  30.00-150.00   86
  9  ω     40.00  72.00   1.00   22.00    --  111.00 -45.00-150.00   32
 10  ω     42.00  71.00   1.00   22.00    --  111.00 -45.00  90.00   29
 11  ω     48.00  93.00   1.00   22.00    --  111.00 -61.00  60.00   45
 12  ω    140.00 166.00   1.00   22.00    --  111.00 125.00 -60.00   26
 13  ω     75.00 112.00   1.00   22.00    --  111.00-125.00 -90.00   37
 14  ω    114.00 163.00   1.00   22.00    --  111.00  77.00 120.00   49
 15  ω     30.00  56.00   1.00   22.00    --  111.00 -94.00  90.00   26
 16  ω     57.00 112.00   1.00   22.00    --  111.00-125.00-120.00   55
 17  ω     77.00 105.00   1.00   22.00    --  111.00 -94.00  90.00   28
 18  ω    105.00 175.00   1.00   22.00    --  111.00  15.00 -30.00   70
 19  ω     41.00  79.00   1.00   22.00    --  111.00-125.00 -30.00   38
 20  ω     42.00  68.00   1.00   22.00    --  111.00 -45.00 120.00   26
 21  ω     64.00 107.00   1.00   22.00    --  111.00 -94.00 150.00   43
 22  ω     80.00 107.00   1.00   22.00    --  111.00 -94.00 120.00   27
 23  ω     47.00  72.00   1.00   22.00    --  111.00 -45.00-180.00   25
 24  ω     -3.00  35.00   1.00    5.50    --  -41.90  19.00  90.00   38
 25  ω     -4.00  22.00   1.00    5.50    --  -41.90  19.00-120.00   26
 26  ω    -78.00  -9.00   1.00    5.50    --  -41.90 125.00 -90.00   69
 27  ω    -17.00  30.00   1.00    5.50    --  -41.90  37.00-180.00   47
 28  ω     14.00  76.00   1.00    5.50    --   41.90 -99.00  30.00   62
 29  ω    117.00 155.00   1.00   22.00    --  111.00  45.00-120.00   38
 30  ω    109.00 142.00   1.00   22.00    --  111.00  77.00  90.00   33
 31  ω     31.00  57.00   1.00   22.00    --  111.00 -94.00 -60.00   26
 32  ω     77.00 112.00   1.00   22.00    --  111.00-125.00 -30.00   35
 33  ω     82.00 107.00   1.00   22.00    --  111.00 -94.00-120.00   25
 34  ω     41.00  68.00   1.00   22.00    --  111.00-125.00 120.00   27
 35  ω     86.00 112.00   1.00   22.00    --  111.00-125.00 120.00   26
 36  ω    103.00 136.00   1.00   22.00    --  111.00  77.00 -30.00   33
 37  ω     42.00  71.00   1.00   22.00    --  111.00 -45.00   0.00   29
 38  ω    117.00 158.00   1.00   22.00    --  111.00  30.00  30.00   41
 39  ω     30.00  55.00   1.00   22.00    --  111.00 -94.00-120.00   25
 40  ω     53.00  90.00   1.00   22.00    --  111.00 -61.00 -60.00   37
 41  ω     40.00  66.00   1.00   22.00    --  111.00 -45.00  60.00   26
 42  ω     43.00  69.00   1.00   22.00    --  111.00 -77.00 -90.00   26
 43  ω     58.00  90.00   1.00   22.00    --  111.00 -61.00   0.00   32
 44  ω     75.00 106.00   1.00   22.00    --  111.00 -94.00  30.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0219454000
_diffrn_orient_matrix_UB_12      -0.0857925000
_diffrn_orient_matrix_UB_13      0.0014319000
_diffrn_orient_matrix_UB_21      0.0868454000
_diffrn_orient_matrix_UB_22      0.0110782000
_diffrn_orient_matrix_UB_23      0.0557522000
_diffrn_orient_matrix_UB_31      -0.0865813000
_diffrn_orient_matrix_UB_32      -0.0107207000
_diffrn_orient_matrix_UB_33      0.0463347000
_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  0.0925
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41369
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.003
_diffrn_reflns_theta_min         3.961
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.047
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.771
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0506P)²+6.4072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6868
_reflns_number_total             9585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc08832a2.cif
_cod_data_source_block           012mch-25
_cod_depositor_comments
'Adding full bibliography for 1576451--1576463.cif.'
_cod_database_code               1576456
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C47 H76 Br Fe Mg1 O4'
_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.
;
_cell_oxdiff_angle_alpha         89.970(3)
_cell_oxdiff_angle_beta          95.473(3)
_cell_oxdiff_angle_gamma         90.049(3)
_cell_oxdiff_length_a            12.4231(4)
_cell_oxdiff_length_b            17.6736(6)
_cell_oxdiff_length_c            21.3442(6)
_cell_oxdiff_measurement_reflns_used 14913
_cell_oxdiff_volume              4665.0(3)
_shelx_estimated_absorpt_t_max   0.765
_shelx_estimated_absorpt_t_min   0.308
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C43(H43A,H43B), C35(H35A,H35B), C44(H44A,H44B), C46(H46A,
 H46B), C32(H32A,H32B), C38(H38A,H38B), C34(H34A,H34B), C33(H33A,H33B),
 C45(H45A,H45B), C37(H37A,H37B), C39(H39A,H39B), C36(H36A,H36B), C47(H47A,H47B),
  C28(H28A,H28B), C42(H42A,H42B), C29(H29A,H29B), C41(H41A,H41B), C30(H30A,
 H30B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C13(H13), C7(H7), C16(H16), C25(H25), C4(H4)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C3(H3A,H3B,
 H3C), C9(H9A,H9B,H9C), C27(H27A,H27B,H27C), C15(H15A,H15B,H15C), C24(H24A,H24B,
 H24C), C6(H6A,H6B,H6C)
;
_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 3.525
_oxdiff_exptl_absorpt_empirical_full_min 0.699
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
Fe1 Fe 0.30860(4) 0.20748(3) 0.57022(2) 0.02460(13) Uani 1 1 d . . . . .
Br1 Br 0.26676(5) 0.55337(3) 0.25800(3) 0.0702(2) Uani 1 1 d . . . . .
Mg1 Mg 0.35405(9) 0.42460(7) 0.23864(5) 0.0271(2) Uani 1 1 d . . . . .
O2 O 0.42097(18) 0.31586(13) 0.22448(11) 0.0264(5) Uani 1 1 d . . . . .
O4 O 0.47325(19) 0.47373(13) 0.18423(11) 0.0287(5) Uani 1 1 d . . . . .
O5 O 0.25518(19) 0.40765(16) 0.15389(12) 0.0350(6) Uani 1 1 d . . . . .
O3 O 0.4691(2) 0.43582(14) 0.31803(11) 0.0331(6) Uani 1 1 d . . . . .
O1 O 0.2430(2) 0.36904(19) 0.29212(13) 0.0437(7) Uani 1 1 d . . . . .
C1 C 0.3345(3) 0.14246(19) 0.65233(16) 0.0257(7) Uani 1 1 d . . . . .
C20 C 0.0647(3) 0.2257(2) 0.52852(15) 0.0271(7) Uani 1 1 d . . . . .
C10 C 0.4293(3) 0.21534(19) 0.50962(16) 0.0256(7) Uani 1 1 d . . . . .
C19 C 0.1629(3) 0.2633(2) 0.54682(15) 0.0254(7) Uani 1 1 d . . . . .
C11 C 0.5327(3) 0.24543(19) 0.52837(17) 0.0286(7) Uani 1 1 d . . . . .
C2 C 0.3540(3) 0.0644(2) 0.64984(16) 0.0286(7) Uani 1 1 d . . . . .
C17 C 0.4151(3) 0.18478(19) 0.44811(16) 0.0278(7) Uani 1 1 d . . . . .
C8 C 0.3318(3) 0.1739(2) 0.71262(16) 0.0276(7) Uani 1 1 d . . . . .
C22 C -0.0312(3) 0.2651(2) 0.51355(17) 0.0334(8) Uani 1 1 d . . . . .
H22 H -0.095462 0.237722 0.500959 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6157(3) 0.2434(2) 0.48876(18) 0.0321(8) Uani 1 1 d . . . . .
H13 H 0.684026 0.264383 0.502979 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3442(3) 0.1284(2) 0.76651(17) 0.0345(8) Uani 1 1 d . . . . .
H7 H 0.338016 0.151015 0.806411 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4993(3) 0.1823(2) 0.40948(17) 0.0320(8) Uani 1 1 d . . . . .
H16 H 0.487033 0.160301 0.368819 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1579(3) 0.3431(2) 0.54741(16) 0.0297(7) Uani 1 1 d . . . . .
C40 C 0.5903(3) 0.4791(2) 0.19820(19) 0.0331(8) Uani 1 1 d . . . . .
H40A H 0.627752 0.448427 0.168082 0.040 Uiso 1 1 calc R U . . .
H40B H 0.612465 0.460968 0.241403 0.040 Uiso 1 1 calc R U . . .
C23 C -0.0351(3) 0.3437(2) 0.51662(19) 0.0365(8) Uani 1 1 d . . . . .
C14 C 0.6011(3) 0.2114(2) 0.42911(18) 0.0336(8) Uani 1 1 d . . . . .
C18 C 0.3055(3) 0.1537(2) 0.42308(18) 0.0357(8) Uani 1 1 d . . . . .
H18A H 0.291570 0.106540 0.445039 0.054 Uiso 1 1 calc R U . . .
H18B H 0.304963 0.143781 0.377874 0.054 Uiso 1 1 calc R U . . .
H18C H 0.249251 0.190753 0.430168 0.054 Uiso 1 1 calc R U . . .
C25 C 0.0611(3) 0.3818(2) 0.53382(18) 0.0336(8) Uani 1 1 d . . . . .
H25 H 0.060662 0.435421 0.536333 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4449(3) 0.5335(2) 0.13913(19) 0.0384(9) Uani 1 1 d . . . . .
H43A H 0.367256 0.546625 0.138187 0.046 Uiso 1 1 calc R U . . .
H43B H 0.460922 0.518448 0.096322 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5553(3) 0.2809(2) 0.59297(18) 0.0375(8) Uani 1 1 d . . . . .
H12A H 0.509281 0.325573 0.595942 0.056 Uiso 1 1 calc R U . . .
H12B H 0.631465 0.296012 0.599429 0.056 Uiso 1 1 calc R U . . .
H12C H 0.539788 0.244163 0.625278 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3717(3) 0.0211(2) 0.70435(18) 0.0361(8) Uani 1 1 d . . . . .
H4 H 0.388920 -0.031043 0.700930 0.043 Uiso 1 1 calc R U . . .
C21 C 0.0628(3) 0.1401(2) 0.52427(19) 0.0345(8) Uani 1 1 d . . . . .
H21A H 0.102705 0.123816 0.489170 0.052 Uiso 1 1 calc R U . . .
H21B H -0.012214 0.122624 0.517260 0.052 Uiso 1 1 calc R U . . .
H21C H 0.096743 0.118597 0.563623 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5287(3) 0.2979(2) 0.20522(18) 0.0326(8) Uani 1 1 d . . . . .
H35A H 0.586061 0.316480 0.236888 0.039 Uiso 1 1 calc R U . . .
H35B H 0.538847 0.321512 0.164117 0.039 Uiso 1 1 calc R U . . .
C44 C 0.2949(3) 0.3722(2) 0.09918(17) 0.0355(8) Uani 1 1 d . . . . .
H44A H 0.268563 0.319488 0.094413 0.043 Uiso 1 1 calc R U . . .
H44B H 0.374927 0.371964 0.102822 0.043 Uiso 1 1 calc R U . . .
C46 C 0.1382(3) 0.4417(2) 0.06230(19) 0.0406(9) Uani 1 1 d . . . . .
H46A H 0.117719 0.492987 0.046884 0.049 Uiso 1 1 calc R U . . .
H46B H 0.082997 0.405183 0.044518 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3550(4) 0.0252(2) 0.58711(19) 0.0405(9) Uani 1 1 d . . . . .
H3A H 0.280599 0.014709 0.569850 0.061 Uiso 1 1 calc R U . . .
H3B H 0.395120 -0.022445 0.592705 0.061 Uiso 1 1 calc R U . . .
H3C H 0.390038 0.057924 0.558020 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3649(3) 0.0522(2) 0.76362(18) 0.0392(9) Uani 1 1 d . . . . .
C32 C 0.3575(3) 0.2463(2) 0.2228(2) 0.0408(9) Uani 1 1 d . . . . .
H32A H 0.283104 0.255400 0.203303 0.049 Uiso 1 1 calc R U . . .
H32B H 0.353625 0.226177 0.265821 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3214(3) 0.2586(2) 0.72019(19) 0.0384(9) Uani 1 1 d . . . . .
H9A H 0.392207 0.282346 0.718157 0.058 Uiso 1 1 calc R U . . .
H9B H 0.294785 0.269680 0.760984 0.058 Uiso 1 1 calc R U . . .
H9C H 0.270355 0.278499 0.686353 0.058 Uiso 1 1 calc R U . . .
C38 C 0.4914(4) 0.4941(2) 0.41617(19) 0.0457(10) Uani 1 1 d . . . . .
H38A H 0.415834 0.503135 0.425337 0.055 Uiso 1 1 calc R U . . .
H38B H 0.540155 0.527436 0.443226 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5325(4) 0.2125(2) 0.2004(2) 0.0434(10) Uani 1 1 d . . . . .
H34A H 0.577718 0.196300 0.167018 0.052 Uiso 1 1 calc R U . . .
H34B H 0.561049 0.189476 0.240856 0.052 Uiso 1 1 calc R U . . .
C27 C 0.2601(3) 0.3886(2) 0.5616(2) 0.0400(9) Uani 1 1 d . . . . .
H27A H 0.244696 0.442286 0.553379 0.060 Uiso 1 1 calc R U . . .
H27B H 0.314894 0.371255 0.534749 0.060 Uiso 1 1 calc R U . . .
H27C H 0.287141 0.381922 0.605918 0.060 Uiso 1 1 calc R U . . .
C33 C 0.4159(4) 0.1920(2) 0.1839(2) 0.0523(12) Uani 1 1 d . . . . .
H33A H 0.394509 0.199268 0.138398 0.063 Uiso 1 1 calc R U . . .
H33B H 0.401703 0.138954 0.195372 0.063 Uiso 1 1 calc R U . . .
C45 C 0.2503(3) 0.4201(3) 0.04405(19) 0.0415(9) Uani 1 1 d . . . . .
H45A H 0.245231 0.390874 0.004323 0.050 Uiso 1 1 calc R U . . .
H45B H 0.295511 0.465545 0.039415 0.050 Uiso 1 1 calc R U . . .
C37 C 0.5225(4) 0.4113(3) 0.4255(2) 0.0543(12) Uani 1 1 d . . . . .
H37A H 0.470366 0.384795 0.450141 0.065 Uiso 1 1 calc R U . . .
H37B H 0.595798 0.406572 0.447757 0.065 Uiso 1 1 calc R U . . .
C39 C 0.5047(4) 0.5067(2) 0.3474(2) 0.0485(11) Uani 1 1 d . . . . .
H39A H 0.459306 0.549325 0.330343 0.058 Uiso 1 1 calc R U . . .
H39B H 0.581124 0.517196 0.340942 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6921(3) 0.2076(3) 0.3866(2) 0.0460(10) Uani 1 1 d . . . . .
H15A H 0.736837 0.162995 0.397344 0.069 Uiso 1 1 calc R U . . .
H15B H 0.736633 0.253328 0.392290 0.069 Uiso 1 1 calc R U . . .
H15C H 0.661543 0.204169 0.342606 0.069 Uiso 1 1 calc R U . . .
C36 C 0.5192(4) 0.3790(3) 0.3591(2) 0.0510(11) Uani 1 1 d . . . . .
H36A H 0.593306 0.368109 0.348088 0.061 Uiso 1 1 calc R U . . .
H36B H 0.476661 0.331595 0.355750 0.061 Uiso 1 1 calc R U . . .
C47 C 0.1483(3) 0.4392(4) 0.1334(2) 0.0611(15) Uani 1 1 d . . . . .
H47A H 0.141399 0.490724 0.150705 0.073 Uiso 1 1 calc R U . . .
H47B H 0.090757 0.406987 0.148321 0.073 Uiso 1 1 calc R U . . .
C28 C 0.1353(3) 0.3418(3) 0.2685(2) 0.0499(11) Uani 1 1 d . . . . .
H28A H 0.138594 0.310694 0.230106 0.060 Uiso 1 1 calc R U . . .
H28B H 0.084916 0.384474 0.258833 0.060 Uiso 1 1 calc R U . . .
C42 C 0.5154(4) 0.5992(2) 0.1632(3) 0.0587(13) Uani 1 1 d . . . . .
H42A H 0.530692 0.633314 0.128320 0.070 Uiso 1 1 calc R U . . .
H42B H 0.480327 0.628677 0.195071 0.070 Uiso 1 1 calc R U . . .
C24 C -0.1401(4) 0.3869(3) 0.5028(3) 0.0587(14) Uani 1 1 d . . . . .
H24A H -0.187915 0.376389 0.535675 0.088 Uiso 1 1 calc R U . . .
H24B H -0.175461 0.371002 0.461860 0.088 Uiso 1 1 calc R U . . .
H24C H -0.124814 0.441256 0.501763 0.088 Uiso 1 1 calc R U . . .
C29 C 0.1012(4) 0.2950(3) 0.3219(2) 0.0578(13) Uani 1 1 d . . . . .
H29A H 0.021742 0.288312 0.318791 0.069 Uiso 1 1 calc R U . . .
H29B H 0.136546 0.244730 0.323661 0.069 Uiso 1 1 calc R U . . .
C41 C 0.6173(4) 0.5622(2) 0.1919(3) 0.0555(13) Uani 1 1 d . . . . .
H41A H 0.639975 0.584377 0.233685 0.067 Uiso 1 1 calc R U . . .
H41B H 0.676495 0.568870 0.164495 0.067 Uiso 1 1 calc R U . . .
C30 C 0.1405(5) 0.3430(3) 0.3772(2) 0.0640(14) Uani 1 1 d . . . . .
H30A H 0.089064 0.384468 0.383514 0.077 Uiso 1 1 calc R U . . .
H30B H 0.151014 0.312374 0.416200 0.077 Uiso 1 1 calc R U . . .
C6 C 0.3821(5) 0.0041(3) 0.8224(2) 0.0644(14) Uani 1 1 d . . . . .
H6A H 0.457891 -0.011940 0.828678 0.097 Uiso 1 1 calc R U . . .
H6B H 0.335312 -0.040549 0.817842 0.097 Uiso 1 1 calc R U . . .
H6C H 0.364328 0.033747 0.858869 0.097 Uiso 1 1 calc R U . . .
C31 C 0.2458(5) 0.3733(5) 0.3594(2) 0.087(2) Uani 1 1 d . . . . .
H31A H 0.255564 0.426398 0.373630 0.104 Uiso 1 1 calc R U . . .
H31B H 0.306644 0.342863 0.379381 0.104 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'
Br Br -0.6763 1.2805 '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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
-4 -2 13 0.2017
7 -1 7 0.0556
-7 1 -7 0.0491
0 -11 1 0.0300
-1 11 -1 0.0371
6 0 -10 0.1429
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
C10 Fe1 C1 119.71(13) . . ?
C10 Fe1 C19 118.84(13) . . ?
C19 Fe1 C1 121.44(13) . . ?
O2 Mg1 Br1 177.61(8) . . ?
O2 Mg1 O4 89.40(10) . . ?
O4 Mg1 Br1 92.97(8) . . ?
O5 Mg1 Br1 92.49(9) . . ?
O5 Mg1 O2 87.32(11) . . ?
O5 Mg1 O4 88.22(10) . . ?
O5 Mg1 O3 172.92(11) . . ?
O5 Mg1 O1 92.31(11) . . ?
O3 Mg1 Br1 92.95(8) . . ?
O3 Mg1 O2 87.43(10) . . ?
O3 Mg1 O4 86.98(10) . . ?
O1 Mg1 Br1 91.01(10) . . ?
O1 Mg1 O2 86.61(12) . . ?
O1 Mg1 O4 175.95(13) . . ?
O1 Mg1 O3 92.12(11) . . ?
C35 O2 Mg1 127.8(2) . . ?
C32 O2 Mg1 123.2(2) . . ?
C32 O2 C35 108.4(3) . . ?
C40 O4 Mg1 129.8(2) . . ?
C43 O4 Mg1 121.1(2) . . ?
C43 O4 C40 105.2(3) . . ?
C44 O5 Mg1 122.4(2) . . ?
C44 O5 C47 106.9(3) . . ?
C47 O5 Mg1 129.7(3) . . ?
C39 O3 Mg1 125.5(2) . . ?
C36 O3 Mg1 130.0(2) . . ?
C36 O3 C39 104.1(3) . . ?
C28 O1 Mg1 126.0(2) . . ?
C31 O1 Mg1 124.1(3) . . ?
C31 O1 C28 107.2(3) . . ?
C2 C1 Fe1 121.4(3) . . ?
C2 C1 C8 116.3(3) . . ?
C8 C1 Fe1 122.2(3) . . ?
C19 C20 C21 119.7(3) . . ?
C22 C20 C19 121.8(3) . . ?
C22 C20 C21 118.6(3) . . ?
C11 C10 Fe1 122.7(2) . . ?
C11 C10 C17 115.8(3) . . ?
C17 C10 Fe1 121.3(3) . . ?
C20 C19 Fe1 123.5(3) . . ?
C20 C19 C26 115.8(3) . . ?
C26 C19 Fe1 120.6(3) . . ?
C10 C11 C12 119.9(3) . . ?
C13 C11 C10 121.5(3) . . ?
C13 C11 C12 118.6(3) . . ?
C1 C2 C3 120.1(3) . . ?
C4 C2 C1 121.5(3) . . ?
C4 C2 C3 118.4(3) . . ?
C10 C17 C18 119.5(3) . . ?
C16 C17 C10 121.8(3) . . ?
C16 C17 C18 118.7(3) . . ?
C1 C8 C9 120.0(3) . . ?
C7 C8 C1 121.0(3) . . ?
C7 C8 C9 119.0(3) . . ?
C20 C22 H22 119.3 . . ?
C20 C22 C23 121.5(4) . . ?
C23 C22 H22 119.3 . . ?
C11 C13 H13 119.1 . . ?
C14 C13 C11 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C8 C7 H7 118.9 . . ?
C5 C7 C8 122.2(3) . . ?
C5 C7 H7 118.9 . . ?
C17 C16 H16 119.3 . . ?
C14 C16 C17 121.5(3) . . ?
C14 C16 H16 119.3 . . ?
C19 C26 C27 119.8(3) . . ?
C25 C26 C19 121.8(3) . . ?
C25 C26 C27 118.3(3) . . ?
O4 C40 H40A 110.6 . . ?
O4 C40 H40B 110.6 . . ?
O4 C40 C41 105.6(3) . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 H40A 110.6 . . ?
C41 C40 H40B 110.6 . . ?
C22 C23 C24 121.8(4) . . ?
C25 C23 C22 117.6(3) . . ?
C25 C23 C24 120.6(4) . . ?
C13 C14 C16 117.5(3) . . ?
C13 C14 C15 121.8(4) . . ?
C16 C14 C15 120.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C25 C23 121.5(3) . . ?
C26 C25 H25 119.3 . . ?
C23 C25 H25 119.3 . . ?
O4 C43 H43A 111.0 . . ?
O4 C43 H43B 111.0 . . ?
O4 C43 C42 103.7(3) . . ?
H43A C43 H43B 109.0 . . ?
C42 C43 H43A 111.0 . . ?
C42 C43 H43B 111.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C4 H4 119.2 . . ?
C5 C4 C2 121.7(4) . . ?
C5 C4 H4 119.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C35 H35A 110.6 . . ?
O2 C35 H35B 110.6 . . ?
O2 C35 C34 105.6(3) . . ?
H35A C35 H35B 108.7 . . ?
C34 C35 H35A 110.6 . . ?
C34 C35 H35B 110.6 . . ?
O5 C44 H44A 110.8 . . ?
O5 C44 H44B 110.8 . . ?
O5 C44 C45 104.9(3) . . ?
H44A C44 H44B 108.8 . . ?
C45 C44 H44A 110.8 . . ?
C45 C44 H44B 110.8 . . ?
H46A C46 H46B 108.8 . . ?
C45 C46 H46A 110.8 . . ?
C45 C46 H46B 110.8 . . ?
C47 C46 H46A 110.8 . . ?
C47 C46 H46B 110.8 . . ?
C47 C46 C45 104.9(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 C5 C4 117.2(4) . . ?
C7 C5 C6 121.7(4) . . ?
C4 C5 C6 121.1(4) . . ?
O2 C32 H32A 110.7 . . ?
O2 C32 H32B 110.7 . . ?
O2 C32 C33 105.3(3) . . ?
H32A C32 H32B 108.8 . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H38A C38 H38B 109.2 . . ?
C37 C38 H38A 111.2 . . ?
C37 C38 H38B 111.2 . . ?
C39 C38 H38A 111.2 . . ?
C39 C38 H38B 111.2 . . ?
C39 C38 C37 102.6(4) . . ?
C35 C34 H34A 111.2 . . ?
C35 C34 H34B 111.2 . . ?
H34A C34 H34B 109.1 . . ?
C33 C34 C35 102.8(3) . . ?
C33 C34 H34A 111.2 . . ?
C33 C34 H34B 111.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C33 C34 102.9(3) . . ?
C32 C33 H33A 111.2 . . ?
C32 C33 H33B 111.2 . . ?
C34 C33 H33A 111.2 . . ?
C34 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
C44 C45 C46 102.5(3) . . ?
C44 C45 H45A 111.3 . . ?
C44 C45 H45B 111.3 . . ?
C46 C45 H45A 111.3 . . ?
C46 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
C38 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
C38 C37 C36 104.8(3) . . ?
H37A C37 H37B 108.9 . . ?
C36 C37 H37A 110.8 . . ?
C36 C37 H37B 110.8 . . ?
O3 C39 C38 103.7(3) . . ?
O3 C39 H39A 111.0 . . ?
O3 C39 H39B 111.0 . . ?
C38 C39 H39A 111.0 . . ?
C38 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C36 C37 106.1(3) . . ?
O3 C36 H36A 110.5 . . ?
O3 C36 H36B 110.5 . . ?
C37 C36 H36A 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
O5 C47 C46 107.3(3) . . ?
O5 C47 H47A 110.3 . . ?
O5 C47 H47B 110.3 . . ?
C46 C47 H47A 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.5 . . ?
O1 C28 H28A 111.0 . . ?
O1 C28 H28B 111.0 . . ?
O1 C28 C29 103.6(4) . . ?
H28A C28 H28B 109.0 . . ?
C29 C28 H28A 111.0 . . ?
C29 C28 H28B 111.0 . . ?
C43 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C41 C42 C43 104.0(4) . . ?
C41 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C29 H29A 111.6 . . ?
C28 C29 H29B 111.6 . . ?
H29A C29 H29B 109.4 . . ?
C30 C29 C28 101.1(4) . . ?
C30 C29 H29A 111.6 . . ?
C30 C29 H29B 111.6 . . ?
C40 C41 H41A 110.6 . . ?
C40 C41 H41B 110.6 . . ?
C42 C41 C40 105.9(3) . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
H30A C30 H30B 109.1 . . ?
C31 C30 C29 103.3(4) . . ?
C31 C30 H30A 111.1 . . ?
C31 C30 H30B 111.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C31 C30 107.3(4) . . ?
O1 C31 H31A 110.3 . . ?
O1 C31 H31B 110.3 . . ?
C30 C31 H31A 110.3 . . ?
C30 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
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
Fe1 C1 2.095(3) . ?
Fe1 C10 2.076(3) . ?
Fe1 C19 2.080(3) . ?
Br1 Mg1 2.5715(13) . ?
Mg1 O2 2.127(3) . ?
Mg1 O4 2.150(3) . ?
Mg1 O5 2.109(3) . ?
Mg1 O3 2.119(3) . ?
Mg1 O1 2.114(3) . ?
O2 C35 1.472(4) . ?
O2 C32 1.460(4) . ?
O4 C40 1.460(4) . ?
O4 C43 1.450(4) . ?
O5 C44 1.452(4) . ?
O5 C47 1.468(5) . ?
O3 C39 1.451(5) . ?
O3 C36 1.435(5) . ?
O1 C28 1.466(5) . ?
O1 C31 1.436(5) . ?
C1 C2 1.404(5) . ?
C1 C8 1.405(5) . ?
C20 C19 1.411(5) . ?
C20 C22 1.390(5) . ?
C20 C21 1.515(5) . ?
C10 C11 1.412(5) . ?
C10 C17 1.415(5) . ?
C19 C26 1.412(5) . ?
C11 C13 1.395(5) . ?
C11 C12 1.516(5) . ?
C2 C4 1.392(5) . ?
C2 C3 1.508(5) . ?
C17 C16 1.393(5) . ?
C17 C18 1.517(5) . ?
C8 C7 1.400(5) . ?
C8 C9 1.511(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C7 H7 0.9500 . ?
C7 C5 1.375(6) . ?
C16 H16 0.9500 . ?
C16 C14 1.392(5) . ?
C26 C25 1.389(5) . ?
C26 C27 1.510(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.515(5) . ?
C23 C25 1.390(5) . ?
C23 C24 1.517(5) . ?
C14 C15 1.517(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C25 H25 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.515(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.389(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.514(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.511(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.530(6) . ?
C46 C47 1.511(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 C6 1.514(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.500(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.521(6) . ?
C38 C39 1.508(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.502(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.526(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.501(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.503(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.498(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.496(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
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
Fe1 C1 C2 C4 179.7(3) . . . . ?
Fe1 C1 C2 C3 -1.0(4) . . . . ?
Fe1 C1 C8 C7 176.9(3) . . . . ?
Fe1 C1 C8 C9 -6.4(4) . . . . ?
Fe1 C10 C11 C13 173.6(3) . . . . ?
Fe1 C10 C11 C12 -6.3(5) . . . . ?
Fe1 C10 C17 C16 -172.9(3) . . . . ?
Fe1 C10 C17 C18 7.1(4) . . . . ?
Fe1 C19 C26 C25 -178.1(3) . . . . ?
Fe1 C19 C26 C27 3.4(5) . . . . ?
Mg1 O2 C35 C34 -178.2(2) . . . . ?
Mg1 O2 C32 C33 154.4(3) . . . . ?
Mg1 O4 C40 C41 -126.1(3) . . . . ?
Mg1 O4 C43 C42 119.5(3) . . . . ?
Mg1 O5 C44 C45 -136.4(3) . . . . ?
Mg1 O5 C47 C46 152.8(3) . . . . ?
Mg1 O3 C39 C38 129.1(3) . . . . ?
Mg1 O3 C36 C37 -139.1(3) . . . . ?
Mg1 O1 C28 C29 169.7(3) . . . . ?
Mg1 O1 C31 C30 166.4(4) . . . . ?
O2 C35 C34 C33 28.6(4) . . . . ?
O2 C32 C33 C34 34.6(4) . . . . ?
O4 C40 C41 C42 -9.8(5) . . . . ?
O4 C43 C42 C41 33.3(5) . . . . ?
O5 C44 C45 C46 -36.9(4) . . . . ?
O1 C28 C29 C30 40.9(5) . . . . ?
C1 C2 C4 C5 3.7(6) . . . . ?
C1 C8 C7 C5 3.4(6) . . . . ?
C20 C19 C26 C25 3.1(5) . . . . ?
C20 C19 C26 C27 -175.4(3) . . . . ?
C20 C22 C23 C25 1.5(6) . . . . ?
C20 C22 C23 C24 -177.7(4) . . . . ?
C10 C11 C13 C14 -0.3(5) . . . . ?
C10 C17 C16 C14 -1.4(5) . . . . ?
C19 C20 C22 C23 -0.7(5) . . . . ?
C19 C26 C25 C23 -2.5(6) . . . . ?
C11 C10 C17 C16 2.1(5) . . . . ?
C11 C10 C17 C18 -177.8(3) . . . . ?
C11 C13 C14 C16 1.1(5) . . . . ?
C11 C13 C14 C15 -178.7(3) . . . . ?
C2 C1 C8 C7 -2.3(5) . . . . ?
C2 C1 C8 C9 174.5(3) . . . . ?
C2 C4 C5 C7 -2.6(6) . . . . ?
C2 C4 C5 C6 178.8(4) . . . . ?
C17 C10 C11 C13 -1.3(5) . . . . ?
C17 C10 C11 C12 178.8(3) . . . . ?
C17 C16 C14 C13 -0.2(5) . . . . ?
C17 C16 C14 C15 179.5(3) . . . . ?
C8 C1 C2 C4 -1.1(5) . . . . ?
C8 C1 C2 C3 178.2(3) . . . . ?
C8 C7 C5 C4 -0.9(6) . . . . ?
C8 C7 C5 C6 177.7(4) . . . . ?
C22 C20 C19 Fe1 179.7(3) . . . . ?
C22 C20 C19 C26 -1.5(5) . . . . ?
C22 C23 C25 C26 0.1(6) . . . . ?
C40 O4 C43 C42 -40.3(4) . . . . ?
C18 C17 C16 C14 178.6(3) . . . . ?
C43 O4 C40 C41 31.3(4) . . . . ?
C43 C42 C41 C40 -14.2(6) . . . . ?
C12 C11 C13 C14 179.7(3) . . . . ?
C21 C20 C19 Fe1 -0.9(4) . . . . ?
C21 C20 C19 C26 177.9(3) . . . . ?
C21 C20 C22 C23 179.9(3) . . . . ?
C35 O2 C32 C33 -16.9(4) . . . . ?
C35 C34 C33 C32 -38.5(4) . . . . ?
C44 O5 C47 C46 -15.8(5) . . . . ?
C3 C2 C4 C5 -175.7(4) . . . . ?
C32 O2 C35 C34 -7.5(4) . . . . ?
C9 C8 C7 C5 -173.4(4) . . . . ?
C38 C37 C36 O3 -10.7(5) . . . . ?
C27 C26 C25 C23 176.1(4) . . . . ?
C45 C46 C47 O5 -7.5(5) . . . . ?
C37 C38 C39 O3 36.5(5) . . . . ?
C39 O3 C36 C37 34.0(5) . . . . ?
C39 C38 C37 C36 -15.6(5) . . . . ?
C36 O3 C39 C38 -44.4(4) . . . . ?
C47 O5 C44 C45 33.2(4) . . . . ?
C47 C46 C45 C44 26.7(5) . . . . ?
C28 O1 C31 C30 3.9(7) . . . . ?
C28 C29 C30 C31 -38.1(6) . . . . ?
C24 C23 C25 C26 179.2(4) . . . . ?
C29 C30 C31 O1 21.9(7) . . . . ?
C31 O1 C28 C29 -28.2(6) . . . . ?
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
-3.9095 -1.7540 12.5159 0.0826 0.3388 0.9372
6.5403 -0.8536 6.9307 0.2267 0.9449 -0.2360
-6.5092 0.8646 -7.0080 -0.2271 -0.9464 0.2296
0.4830 -11.4133 1.0504 0.9913 -0.0259 0.1292
-0.7788 11.4039 -0.5843 -0.9963 0.0261 -0.0819
6.2375 0.0642 -9.7626 0.1174 -0.0019 -0.9931
