#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:57:08 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293740 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571976.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_1571976
loop_
_publ_author_name
'Cobb, Caitlyn R.'
'Ngo, Ren K.'
'Dick, Emily J.'
'Lynch, Vincent M.'
'Rose, Michael J.'
_publ_section_title
;
 Multi-phosphine-chelated iron-carbide clusters via redox-promoted
 ligand exchange on an inert hexa-iron-carbide carbonyl cluster,
 [Fe₆(μ₆-C)(μ₂-CO)₄(CO)₁₂]².
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11455
_journal_page_last               11471
_journal_paper_doi               10.1039/d4sc01370k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C32 H16 Fe5 O13 P, C8 H20 N'
_chemical_formula_sum            'C40 H36 Fe5 N O13 P'
_chemical_formula_weight         1048.92
_chemical_name_systematic        '[NEt4][Fe5(mu5-C)(CO)13(PPh3)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.2791(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1733(3)
_cell_length_b                   12.1213(2)
_cell_length_c                   20.6329(3)
_cell_measurement_reflns_used    40338
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      75.958
_cell_measurement_theta_min      2.637
_cell_volume                     4180.16(12)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -50.00   0.50    4.00    --  -48.29-160.00-124.00  138
  2  ω    -91.00  -8.00   0.50    4.00    --  -48.29 118.00 113.00  166
  3  ω     31.00 118.00   0.50    4.00    --   48.29-160.00-124.00  174
  4  ω      8.00  91.00   0.50    4.00    --   48.29-118.00  27.00  166
  5  ω     50.00 120.00   0.50    4.00    --   48.29 160.00 -94.00  140
  6  ω   -109.00 -32.00   0.50   16.00    -- -104.52 118.00 113.00  154
  7  ω   -135.00 -32.00   0.50   16.00    -- -104.52 160.00 -94.00  206
  8  ω   -177.00 -78.00   0.50   16.00    -- -104.52-118.00  27.00  198
  9  ω   -158.00 -50.00   0.50   16.00    -- -104.52-160.00-124.00  216
 10  ω     32.00 110.00   0.50   16.00    --  104.52-118.00  27.00  156
 11  ω     78.00 177.00   0.50   16.00    --  104.52 118.00 113.00  198
 12  ω     50.00 158.00   0.50   16.00    --  104.52 160.00 -94.00  216
 13  ω   -119.00 -82.00   0.50    4.00    --  -48.29 -57.00 -60.00   74
 14  ω   -119.00 -87.00   0.50    4.00    --  -48.29-125.00-120.00   64
 15  ω   -119.00 -82.00   0.50    4.00    --  -48.29 -57.00  30.00   74
 16  ω   -119.00 -82.00   0.50    4.00    --  -48.29 -57.00-120.00   74
 17  ω   -119.00 -82.00   0.50    4.00    --  -48.29 -57.00 -90.00   74
 18  ω     82.00 120.00   0.50    4.00    --   48.29  57.00 120.00   76
 19  ω    -75.00 -32.00   0.50   16.00    -- -104.52  61.00 120.00   86
 20  ω   -177.00 -91.00   0.50   16.00    -- -104.52 -61.00 -60.00  172
 21  ω     94.00 177.00   0.50   16.00    --  104.52  45.00 -90.00  166
 22  ω     32.00 105.00   0.50   16.00    --  104.52 -95.00  60.00  146
 23  ω     94.00 178.00   0.50   16.00    --  104.52  15.00 -60.00  168
 24  ω     32.00 105.00   0.50   16.00    --  104.52 -95.00  30.00  146
 25  ω     32.00  69.00   0.50   16.00    --  104.52 -61.00 -60.00   74
 26  ω     32.00 105.00   0.50   16.00    --  104.52 -95.00-150.00  146
 27  ω     32.00  69.00   0.50   16.00    --  104.52 -61.00 -90.00   74
 28  ω     32.00  69.00   0.50   16.00    --  104.52 -61.00-180.00   74
 29  ω     38.00 121.00   0.50    4.00    --   48.29  38.00   0.00  166
 30  ω     38.00 121.00   0.50    4.00    --   48.29  38.00-180.00  166
 31  ω     38.00 107.00   0.50    4.00    --   48.29  38.00 -90.00  138
 32  ω     38.00 121.00   0.50    4.00    --   48.29  38.00  90.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0841739000
_diffrn_orient_matrix_UB_12      -0.0423285000
_diffrn_orient_matrix_UB_13      -0.0336879000
_diffrn_orient_matrix_UB_21      0.0261144000
_diffrn_orient_matrix_UB_22      -0.1187681000
_diffrn_orient_matrix_UB_23      0.0213658000
_diffrn_orient_matrix_UB_31      -0.0268210000
_diffrn_orient_matrix_UB_32      0.0166038000
_diffrn_orient_matrix_UB_33      0.0655736000
_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  0.0709
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63765
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.490
_diffrn_reflns_theta_min         2.644
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.509
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_type   'gaussian and multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
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            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_preparation       'reaction of Fe6^0 with PPh3'
_exptl_crystal_recrystallization_method
'grown from vapor diffusion of diethylether into fluorobenzene'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8562
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0459
_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)+(0.0947P)²+2.0813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7910
_reflns_number_total             8562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01370k3.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 1571968--1571976.cif.'
_cod_original_cell_volume        4180.17(13)
_cod_database_code               1571976
_shelx_shelxl_version_number     2018/3
_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   0.502
_shelx_estimated_absorpt_t_min   0.090
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C)
;
_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.22116(2) 0.17428(4) 0.69029(2) 0.02240(12) Uani 1 1 d . . . . .
H H 0.250(3) 0.175(4) 0.610(2) 0.055(13) Uiso 1 1 d . . . . .
Fe2 Fe 0.34652(3) 0.24219(4) 0.64185(2) 0.02282(12) Uani 1 1 d . . . . .
Fe3 Fe 0.42376(3) 0.28893(4) 0.75990(2) 0.02392(12) Uani 1 1 d . . . . .
Fe4 Fe 0.30501(3) 0.23248(4) 0.80952(2) 0.02327(12) Uani 1 1 d . . . . .
Fe5 Fe 0.36251(3) 0.09310(4) 0.73728(2) 0.02207(12) Uani 1 1 d . . . . .
P1 P 0.11999(4) 0.27971(6) 0.63822(4) 0.02376(16) Uani 1 1 d . . . . .
O1 O 0.16254(16) -0.0347(2) 0.62666(13) 0.0424(6) Uani 1 1 d . . . . .
O2 O 0.34557(19) 0.1437(2) 0.51100(13) 0.0490(7) Uani 1 1 d . . . . .
O3 O 0.32276(14) 0.46004(19) 0.58069(12) 0.0348(5) Uani 1 1 d . . . . .
O4 O 0.51762(14) 0.2784(2) 0.65309(13) 0.0400(6) Uani 1 1 d . . . . .
O5 O 0.59646(13) 0.2557(2) 0.81423(13) 0.0374(5) Uani 1 1 d . . . . .
O6 O 0.41000(14) 0.52907(19) 0.76739(13) 0.0368(5) Uani 1 1 d . . . . .
O7 O 0.44815(14) 0.3049(2) 0.90783(11) 0.0365(5) Uani 1 1 d . . . . .
O8 O 0.29848(17) 0.0901(2) 0.92286(13) 0.0467(6) Uani 1 1 d . . . . .
O9 O 0.22120(16) 0.4256(2) 0.84427(13) 0.0421(6) Uani 1 1 d . . . . .
O10 O 0.13631(13) 0.1207(2) 0.79418(11) 0.0358(5) Uani 1 1 d . . . . .
O11 O 0.27660(16) -0.0979(2) 0.77336(14) 0.0418(6) Uani 1 1 d . . . . .
O12 O 0.49882(14) 0.0414(2) 0.84765(11) 0.0359(5) Uani 1 1 d . . . . .
O13 O 0.41890(15) -0.0205(2) 0.63085(11) 0.0357(5) Uani 1 1 d . . . . .
C1 C 0.31751(17) 0.2470(2) 0.72289(14) 0.0223(6) Uani 1 1 d . U . . .
C2 C 0.18331(19) 0.0491(3) 0.65096(15) 0.0305(6) Uani 1 1 d . . . . .
C3 C 0.3488(2) 0.1805(3) 0.56271(17) 0.0362(7) Uani 1 1 d . . . . .
C4 C 0.32905(18) 0.3748(3) 0.60452(15) 0.0286(6) Uani 1 1 d . . . . .
C5 C 0.4579(2) 0.2715(3) 0.67024(16) 0.0311(6) Uani 1 1 d . . . . .
C6 C 0.5304(2) 0.2693(3) 0.79442(16) 0.0315(7) Uani 1 1 d . . . . .
C7 C 0.41939(18) 0.4354(3) 0.76364(16) 0.0302(6) Uani 1 1 d . . . . .
C8 C 0.40852(19) 0.2840(3) 0.85574(15) 0.0273(6) Uani 1 1 d . . . . .
C9 C 0.30096(19) 0.1447(3) 0.87831(15) 0.0305(6) Uani 1 1 d . . . . .
C10 C 0.25432(19) 0.3495(3) 0.83170(15) 0.0296(6) Uani 1 1 d . . . . .
C11 C 0.18002(18) 0.1507(3) 0.76297(16) 0.0293(6) Uani 1 1 d . . . . .
C12 C 0.30810(18) -0.0217(3) 0.75809(15) 0.0293(6) Uani 1 1 d . . . . .
C13 C 0.44781(18) 0.0670(3) 0.80328(15) 0.0278(6) Uani 1 1 d . . . . .
C14 C 0.39588(18) 0.0298(3) 0.67007(15) 0.0289(6) Uani 1 1 d . . . . .
C15 C 0.02908(18) 0.2683(3) 0.67006(15) 0.0300(6) Uani 1 1 d . . . . .
C16 C -0.0019(2) 0.1639(3) 0.67833(16) 0.0341(7) Uani 1 1 d . . . . .
H16 H 0.023026 0.100116 0.665523 0.041 Uiso 1 1 calc R U . . .
C17 C -0.0690(2) 0.1522(4) 0.70515(19) 0.0434(9) Uani 1 1 d . . . . .
H17 H -0.090187 0.080999 0.709747 0.052 Uiso 1 1 calc R U . . .
C18 C -0.1047(2) 0.2452(4) 0.72513(19) 0.0456(9) Uani 1 1 d . . . . .
H18 H -0.150431 0.237561 0.743332 0.055 Uiso 1 1 calc R U . . .
C19 C -0.0739(2) 0.3480(4) 0.71858(18) 0.0422(8) Uani 1 1 d . . . . .
H19 H -0.098209 0.411247 0.732659 0.051 Uiso 1 1 calc R U . . .
C20 C -0.0071(2) 0.3604(3) 0.69142(16) 0.0348(7) Uani 1 1 d . . . . .
H20 H 0.013881 0.431933 0.687417 0.042 Uiso 1 1 calc R U . . .
C21 C 0.08921(18) 0.2440(2) 0.54939(15) 0.0260(6) Uani 1 1 d . . . . .
C22 C 0.02958(19) 0.1671(3) 0.52469(16) 0.0320(7) Uani 1 1 d . . . . .
H22 H -0.001201 0.137157 0.553271 0.038 Uiso 1 1 calc R U . . .
C23 C 0.0146(2) 0.1337(3) 0.45807(17) 0.0375(7) Uani 1 1 d . . . . .
H23 H -0.025783 0.080533 0.441855 0.045 Uiso 1 1 calc R U . . .
C24 C 0.0580(2) 0.1773(3) 0.41599(17) 0.0398(8) Uani 1 1 d . . . . .
H24 H 0.047585 0.154648 0.370746 0.048 Uiso 1 1 calc R U . . .
C25 C 0.1168(2) 0.2545(3) 0.43991(18) 0.0404(8) Uani 1 1 d . . . . .
H25 H 0.146596 0.285226 0.410785 0.048 Uiso 1 1 calc R U . . .
C26 C 0.1328(2) 0.2872(3) 0.50572(16) 0.0338(7) Uani 1 1 d . . . . .
H26 H 0.173829 0.339660 0.521529 0.041 Uiso 1 1 calc R U . . .
C27 C 0.13459(18) 0.4285(3) 0.63445(15) 0.0261(6) Uani 1 1 d . . . . .
C28 C 0.20034(19) 0.4793(3) 0.67507(15) 0.0293(6) Uani 1 1 d . . . . .
H28 H 0.238367 0.436703 0.705678 0.035 Uiso 1 1 calc R U . . .
C29 C 0.2106(2) 0.5936(3) 0.67089(17) 0.0343(7) Uani 1 1 d . . . . .
H29 H 0.256310 0.628132 0.698004 0.041 Uiso 1 1 calc R U . . .
C30 C 0.1544(2) 0.6564(3) 0.62737(17) 0.0366(7) Uani 1 1 d . . . . .
H30 H 0.161211 0.733944 0.625176 0.044 Uiso 1 1 calc R U . . .
C31 C 0.0881(2) 0.6061(3) 0.58702(17) 0.0356(7) Uani 1 1 d . . . . .
H31 H 0.049514 0.649483 0.557406 0.043 Uiso 1 1 calc R U . . .
C32 C 0.0780(2) 0.4933(3) 0.58975(16) 0.0321(6) Uani 1 1 d . . . . .
H32 H 0.033001 0.459079 0.561509 0.039 Uiso 1 1 calc R U . . .
N1 N 0.68895(16) 0.2322(2) 0.53219(12) 0.0290(5) Uani 1 1 d . . . . .
C33 C 0.6513(2) 0.1658(3) 0.58024(16) 0.0336(7) Uani 1 1 d . . . . .
H33A H 0.693443 0.119631 0.608373 0.040 Uiso 1 1 calc R U . . .
H33B H 0.632066 0.217964 0.610002 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5821(2) 0.0913(3) 0.54748(19) 0.0429(8) Uani 1 1 d . . . . .
H34A H 0.599903 0.040117 0.517069 0.064 Uiso 1 1 calc R U . . .
H34B H 0.537990 0.136462 0.522460 0.064 Uiso 1 1 calc R U . . .
H34C H 0.563851 0.049405 0.581823 0.064 Uiso 1 1 calc R U . . .
C35 C 0.62586(19) 0.2965(3) 0.48301(15) 0.0320(7) Uani 1 1 d . . . . .
H35A H 0.653048 0.341678 0.454855 0.038 Uiso 1 1 calc R U . . .
H35B H 0.590903 0.243271 0.453451 0.038 Uiso 1 1 calc R U . . .
C36 C 0.5739(2) 0.3714(3) 0.51351(18) 0.0391(8) Uani 1 1 d . . . . .
H36A H 0.533591 0.406409 0.478082 0.059 Uiso 1 1 calc R U . . .
H36B H 0.607108 0.428368 0.540125 0.059 Uiso 1 1 calc R U . . .
H36C H 0.547100 0.328080 0.542135 0.059 Uiso 1 1 calc R U . . .
C37 C 0.7286(2) 0.1573(3) 0.49081(17) 0.0370(7) Uani 1 1 d . . . . .
H37A H 0.748642 0.203272 0.458430 0.044 Uiso 1 1 calc R U . . .
H37B H 0.687559 0.106967 0.465074 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7974(3) 0.0885(4) 0.5294(2) 0.0503(10) Uani 1 1 d . . . . .
H38A H 0.821031 0.046289 0.498268 0.075 Uiso 1 1 calc R U . . .
H38B H 0.777533 0.037586 0.558858 0.075 Uiso 1 1 calc R U . . .
H38C H 0.837989 0.137041 0.556143 0.075 Uiso 1 1 calc R U . . .
C39 C 0.7491(2) 0.3090(3) 0.57582(16) 0.0366(7) Uani 1 1 d . . . . .
H39A H 0.719461 0.361604 0.597916 0.044 Uiso 1 1 calc R U . . .
H39B H 0.783960 0.264505 0.611141 0.044 Uiso 1 1 calc R U . . .
C40 C 0.8020(2) 0.3746(4) 0.53997(19) 0.0443(8) Uani 1 1 d . . . . .
H40A H 0.768471 0.414375 0.502382 0.066 Uiso 1 1 calc R U . . .
H40B H 0.837718 0.324191 0.523508 0.066 Uiso 1 1 calc R U . . .
H40C H 0.833996 0.427595 0.570927 0.066 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'
N N 0.0311 0.0180 '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'
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
-6 1 13 0.1070
3 7 -5 0.1185
5 5 -9 0.1266
3 -6 -9 0.0882
-2 -8 2 0.1105
11 0 -1 0.0320
-11 0 1 0.0230
-4 4 11 0.1286
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
Fe2 Fe1 H 42.5(15) . . ?
Fe4 Fe1 H 129.7(15) . . ?
Fe4 Fe1 Fe2 87.301(18) . . ?
Fe5 Fe1 H 85.3(15) . . ?
Fe5 Fe1 Fe2 59.781(16) . . ?
Fe5 Fe1 Fe4 59.361(16) . . ?
P1 Fe1 H 84.4(15) . . ?
P1 Fe1 Fe2 104.28(3) . . ?
P1 Fe1 Fe4 119.60(3) . . ?
P1 Fe1 Fe5 163.56(3) . . ?
C1 Fe1 H 85.7(15) . . ?
C1 Fe1 Fe2 43.17(9) . . ?
C1 Fe1 Fe4 44.59(9) . . ?
C1 Fe1 Fe5 50.63(9) . . ?
C1 Fe1 P1 115.70(9) . . ?
C2 Fe1 H 74.6(16) . . ?
C2 Fe1 Fe2 109.33(10) . . ?
C2 Fe1 Fe4 135.92(10) . . ?
C2 Fe1 Fe5 93.43(10) . . ?
C2 Fe1 P1 96.14(11) . . ?
C2 Fe1 C1 140.73(13) . . ?
C2 Fe1 C11 94.14(15) . . ?
C11 Fe1 H 168.5(16) . . ?
C11 Fe1 Fe2 147.69(10) . . ?
C11 Fe1 Fe4 60.47(10) . . ?
C11 Fe1 Fe5 98.03(10) . . ?
C11 Fe1 P1 94.59(10) . . ?
C11 Fe1 C1 104.94(13) . . ?
Fe1 Fe2 H 42.2(15) . . ?
Fe3 Fe2 Fe1 89.899(19) . . ?
Fe3 Fe2 H 131.8(15) . . ?
Fe3 Fe2 Fe5 59.904(17) . . ?
Fe5 Fe2 Fe1 58.048(16) . . ?
Fe5 Fe2 H 83.7(15) . . ?
C1 Fe2 Fe1 43.39(9) . . ?
C1 Fe2 H 85.6(15) . . ?
C1 Fe2 Fe3 47.21(9) . . ?
C1 Fe2 Fe5 49.60(9) . . ?
C1 Fe2 C5 100.14(13) . . ?
C3 Fe2 Fe1 113.15(12) . . ?
C3 Fe2 H 72.6(15) . . ?
C3 Fe2 Fe3 147.14(11) . . ?
C3 Fe2 Fe5 111.77(11) . . ?
C3 Fe2 C1 153.67(15) . . ?
C3 Fe2 C5 97.30(15) . . ?
C4 Fe2 Fe1 111.48(10) . . ?
C4 Fe2 H 101.5(15) . . ?
C4 Fe2 Fe3 102.21(10) . . ?
C4 Fe2 Fe5 156.97(10) . . ?
C4 Fe2 C1 107.99(13) . . ?
C4 Fe2 C3 91.11(15) . . ?
C4 Fe2 C5 91.27(14) . . ?
C5 Fe2 Fe1 140.70(10) . . ?
C5 Fe2 H 163.7(15) . . ?
C5 Fe2 Fe3 53.09(10) . . ?
C5 Fe2 Fe5 88.47(10) . . ?
Fe2 Fe3 Fe4 92.00(2) . . ?
Fe2 Fe3 Fe5 61.669(17) . . ?
Fe4 Fe3 Fe5 60.215(17) . . ?
C1 Fe3 Fe2 46.33(9) . . ?
C1 Fe3 Fe4 46.06(9) . . ?
C1 Fe3 Fe5 50.51(9) . . ?
C1 Fe3 C5 93.25(13) . . ?
C1 Fe3 C8 93.26(12) . . ?
C5 Fe3 Fe2 47.06(9) . . ?
C5 Fe3 Fe4 137.61(10) . . ?
C5 Fe3 Fe5 86.12(10) . . ?
C6 Fe3 Fe2 126.78(10) . . ?
C6 Fe3 Fe4 128.80(11) . . ?
C6 Fe3 Fe5 106.28(11) . . ?
C6 Fe3 C1 156.75(14) . . ?
C6 Fe3 C5 82.58(14) . . ?
C6 Fe3 C8 87.64(14) . . ?
C7 Fe3 Fe2 104.16(10) . . ?
C7 Fe3 Fe4 101.70(10) . . ?
C7 Fe3 Fe5 154.31(10) . . ?
C7 Fe3 C1 103.92(13) . . ?
C7 Fe3 C5 99.40(14) . . ?
C7 Fe3 C6 99.33(14) . . ?
C7 Fe3 C8 88.37(13) . . ?
C8 Fe3 Fe2 139.30(9) . . ?
C8 Fe3 Fe4 47.32(9) . . ?
C8 Fe3 Fe5 90.60(9) . . ?
C8 Fe3 C5 168.36(13) . . ?
Fe3 Fe4 Fe1 90.735(19) . . ?
Fe3 Fe4 Fe5 60.260(17) . . ?
Fe5 Fe4 Fe1 59.308(16) . . ?
C1 Fe4 Fe1 44.66(9) . . ?
C1 Fe4 Fe3 46.77(9) . . ?
C1 Fe4 Fe5 50.60(9) . . ?
C1 Fe4 C8 98.55(13) . . ?
C1 Fe4 C11 86.77(12) . . ?
C8 Fe4 Fe1 142.51(9) . . ?
C8 Fe4 Fe3 51.92(9) . . ?
C8 Fe4 Fe5 93.78(9) . . ?
C8 Fe4 C11 172.61(12) . . ?
C9 Fe4 Fe1 117.86(11) . . ?
C9 Fe4 Fe3 130.71(11) . . ?
C9 Fe4 Fe5 99.07(11) . . ?
C9 Fe4 C1 148.73(14) . . ?
C9 Fe4 C8 89.98(14) . . ?
C9 Fe4 C11 82.85(13) . . ?
C10 Fe4 Fe1 104.95(10) . . ?
C10 Fe4 Fe3 111.69(11) . . ?
C10 Fe4 Fe5 160.22(10) . . ?
C10 Fe4 C1 110.09(13) . . ?
C10 Fe4 C8 93.73(14) . . ?
C10 Fe4 C9 99.20(15) . . ?
C10 Fe4 C11 89.21(13) . . ?
C11 Fe4 Fe1 42.20(8) . . ?
C11 Fe4 Fe3 132.78(8) . . ?
C11 Fe4 Fe5 85.61(8) . . ?
Fe1 Fe5 Fe2 62.171(17) . . ?
Fe1 Fe5 Fe3 91.50(2) . . ?
Fe1 Fe5 Fe4 61.331(17) . . ?
Fe3 Fe5 Fe2 58.426(17) . . ?
Fe4 Fe5 Fe2 89.690(19) . . ?
Fe4 Fe5 Fe3 59.525(17) . . ?
C1 Fe5 Fe1 45.50(8) . . ?
C1 Fe5 Fe2 44.41(8) . . ?
C1 Fe5 Fe3 46.00(8) . . ?
C1 Fe5 Fe4 45.40(8) . . ?
C12 Fe5 Fe1 83.62(10) . . ?
C12 Fe5 Fe2 138.03(10) . . ?
C12 Fe5 Fe3 152.13(10) . . ?
C12 Fe5 Fe4 94.61(10) . . ?
C12 Fe5 C1 123.64(13) . . ?
C12 Fe5 C13 93.52(14) . . ?
C12 Fe5 C14 97.50(14) . . ?
C13 Fe5 Fe1 152.48(10) . . ?
C13 Fe5 Fe2 128.11(10) . . ?
C13 Fe5 Fe3 78.31(10) . . ?
C13 Fe5 Fe4 91.79(10) . . ?
C13 Fe5 C1 119.77(13) . . ?
C13 Fe5 C14 99.34(13) . . ?
C14 Fe5 Fe1 108.17(10) . . ?
C14 Fe5 Fe2 73.31(10) . . ?
C14 Fe5 Fe3 110.05(10) . . ?
C14 Fe5 Fe4 162.97(10) . . ?
C14 Fe5 C1 117.57(13) . . ?
C15 P1 Fe1 114.75(10) . . ?
C15 P1 C21 105.43(14) . . ?
C21 P1 Fe1 111.08(10) . . ?
C27 P1 Fe1 119.25(10) . . ?
C27 P1 C15 103.08(14) . . ?
C27 P1 C21 101.61(14) . . ?
Fe1 C1 Fe3 167.34(17) . . ?
Fe1 C1 Fe5 83.88(11) . . ?
Fe2 C1 Fe1 93.44(13) . . ?
Fe2 C1 Fe3 86.45(12) . . ?
Fe2 C1 Fe4 168.67(17) . . ?
Fe2 C1 Fe5 85.99(11) . . ?
Fe3 C1 Fe5 83.49(11) . . ?
Fe4 C1 Fe1 90.75(12) . . ?
Fe4 C1 Fe3 87.17(12) . . ?
Fe4 C1 Fe5 83.99(11) . . ?
O1 C2 Fe1 176.4(3) . . ?
O2 C3 Fe2 175.8(3) . . ?
O3 C4 Fe2 175.8(3) . . ?
Fe2 C5 Fe3 79.85(12) . . ?
O4 C5 Fe2 144.6(3) . . ?
O4 C5 Fe3 135.5(3) . . ?
O5 C6 Fe3 178.2(3) . . ?
O6 C7 Fe3 173.9(3) . . ?
Fe4 C8 Fe3 80.76(11) . . ?
O7 C8 Fe3 135.1(3) . . ?
O7 C8 Fe4 144.2(3) . . ?
O8 C9 Fe4 178.9(3) . . ?
O9 C10 Fe4 178.2(3) . . ?
Fe1 C11 Fe4 77.33(11) . . ?
O10 C11 Fe1 159.0(3) . . ?
O10 C11 Fe4 123.6(2) . . ?
O11 C12 Fe5 176.5(3) . . ?
O12 C13 Fe5 173.3(3) . . ?
O13 C14 Fe5 173.0(3) . . ?
C16 C15 P1 119.4(3) . . ?
C20 C15 P1 122.0(3) . . ?
C20 C15 C16 118.4(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.5(4) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 P1 122.8(2) . . ?
C22 C21 C26 118.2(3) . . ?
C26 C21 P1 118.7(2) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C28 C27 P1 120.9(2) . . ?
C28 C27 C32 119.4(3) . . ?
C32 C27 P1 119.7(2) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C35 N1 C33 111.1(2) . . ?
C35 N1 C39 111.4(3) . . ?
C37 N1 C33 111.3(3) . . ?
C37 N1 C35 106.0(2) . . ?
C37 N1 C39 111.6(3) . . ?
C39 N1 C33 105.6(2) . . ?
N1 C33 H33A 108.5 . . ?
N1 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 N1 115.3(3) . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 H35A 108.4 . . ?
N1 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 N1 115.5(3) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 H37A 108.4 . . ?
N1 C37 H37B 108.4 . . ?
N1 C37 C38 115.6(3) . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C39 H39A 108.4 . . ?
N1 C39 H39B 108.4 . . ?
H39A C39 H39B 107.4 . . ?
C40 C39 N1 115.6(3) . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
Fe1 H 1.82(5) . ?
Fe1 Fe2 2.7018(6) . ?
Fe1 Fe4 2.6450(6) . ?
Fe1 Fe5 2.5923(6) . ?
Fe1 P1 2.2245(8) . ?
Fe1 C1 1.859(3) . ?
Fe1 C2 1.772(3) . ?
Fe1 C11 1.821(3) . ?
Fe2 H 1.83(5) . ?
Fe2 Fe3 2.5552(6) . ?
Fe2 Fe5 2.6400(6) . ?
Fe2 C1 1.852(3) . ?
Fe2 C3 1.805(4) . ?
Fe2 C4 1.778(3) . ?
Fe2 C5 1.900(3) . ?
Fe3 Fe4 2.5757(6) . ?
Fe3 Fe5 2.5949(6) . ?
Fe3 C1 1.879(3) . ?
Fe3 C5 2.076(3) . ?
Fe3 C6 1.822(3) . ?
Fe3 C7 1.779(3) . ?
Fe3 C8 2.054(3) . ?
Fe4 Fe5 2.5937(6) . ?
Fe4 C1 1.857(3) . ?
Fe4 C8 1.918(3) . ?
Fe4 C9 1.788(3) . ?
Fe4 C10 1.778(3) . ?
Fe4 C11 2.359(3) . ?
Fe5 C1 2.015(3) . ?
Fe5 C12 1.783(3) . ?
Fe5 C13 1.784(3) . ?
Fe5 C14 1.790(3) . ?
P1 C15 1.833(3) . ?
P1 C21 1.839(3) . ?
P1 C27 1.825(3) . ?
O1 C2 1.152(4) . ?
O2 C3 1.146(4) . ?
O3 C4 1.139(4) . ?
O4 C5 1.163(4) . ?
O5 C6 1.126(4) . ?
O6 C7 1.152(4) . ?
O7 C8 1.160(4) . ?
O8 C9 1.141(4) . ?
O9 C10 1.144(4) . ?
O10 C11 1.155(4) . ?
O11 C12 1.150(4) . ?
O12 C13 1.154(4) . ?
O13 C14 1.153(4) . ?
C15 C16 1.399(5) . ?
C15 C20 1.397(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(4) . ?
C21 C26 1.398(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(4) . ?
C27 C32 1.414(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(5) . ?
C32 H32 0.9500 . ?
N1 C33 1.531(4) . ?
N1 C35 1.519(4) . ?
N1 C37 1.511(4) . ?
N1 C39 1.522(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.521(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.509(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.514(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.521(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
Fe1 Fe2 C1 Fe3 167.32(17) . . . . ?
Fe1 Fe2 C1 Fe4 111.5(9) . . . . ?
Fe1 Fe2 C1 Fe5 83.61(11) . . . . ?
Fe1 Fe4 C1 Fe2 -111.7(9) . . . . ?
Fe1 Fe4 C1 Fe3 -167.51(16) . . . . ?
Fe1 Fe4 C1 Fe5 -83.76(11) . . . . ?
Fe1 P1 C15 C16 -50.1(3) . . . . ?
Fe1 P1 C15 C20 124.8(2) . . . . ?
Fe1 P1 C21 C22 91.8(3) . . . . ?
Fe1 P1 C21 C26 -81.5(3) . . . . ?
Fe1 P1 C27 C28 -14.3(3) . . . . ?
Fe1 P1 C27 C32 166.0(2) . . . . ?
Fe2 Fe1 C1 Fe3 -89.1(8) . . . . ?
Fe2 Fe1 C1 Fe4 -169.46(18) . . . . ?
Fe2 Fe1 C1 Fe5 -85.59(11) . . . . ?
Fe2 Fe1 C11 Fe4 4.5(2) . . . . ?
Fe2 Fe1 C11 O10 -170.4(7) . . . . ?
Fe2 Fe3 C1 Fe1 89.9(8) . . . . ?
Fe2 Fe3 C1 Fe4 170.63(16) . . . . ?
Fe2 Fe3 C1 Fe5 86.36(10) . . . . ?
Fe3 Fe2 C1 Fe1 -167.32(17) . . . . ?
Fe3 Fe2 C1 Fe4 -55.9(9) . . . . ?
Fe3 Fe2 C1 Fe5 -83.71(10) . . . . ?
Fe3 Fe4 C1 Fe1 167.51(17) . . . . ?
Fe3 Fe4 C1 Fe2 55.8(8) . . . . ?
Fe3 Fe4 C1 Fe5 83.75(10) . . . . ?
Fe4 Fe1 C1 Fe2 169.46(18) . . . . ?
Fe4 Fe1 C1 Fe3 80.4(8) . . . . ?
Fe4 Fe1 C1 Fe5 83.88(11) . . . . ?
Fe4 Fe1 C11 O10 -175.0(8) . . . . ?
Fe4 Fe3 C1 Fe1 -80.8(8) . . . . ?
Fe4 Fe3 C1 Fe2 -170.63(16) . . . . ?
Fe4 Fe3 C1 Fe5 -84.27(10) . . . . ?
Fe5 Fe1 C1 Fe2 85.59(11) . . . . ?
Fe5 Fe1 C1 Fe3 -3.5(7) . . . . ?
Fe5 Fe1 C1 Fe4 -83.88(11) . . . . ?
Fe5 Fe1 C11 Fe4 47.83(7) . . . . ?
Fe5 Fe1 C11 O10 -127.1(8) . . . . ?
Fe5 Fe2 C1 Fe1 -83.61(11) . . . . ?
Fe5 Fe2 C1 Fe3 83.71(10) . . . . ?
Fe5 Fe2 C1 Fe4 27.9(8) . . . . ?
Fe5 Fe3 C1 Fe1 3.5(7) . . . . ?
Fe5 Fe3 C1 Fe2 -86.36(10) . . . . ?
Fe5 Fe3 C1 Fe4 84.27(10) . . . . ?
Fe5 Fe4 C1 Fe1 83.76(11) . . . . ?
Fe5 Fe4 C1 Fe2 -28.0(8) . . . . ?
Fe5 Fe4 C1 Fe3 -83.75(10) . . . . ?
P1 Fe1 C1 Fe2 -83.52(11) . . . . ?
P1 Fe1 C1 Fe3 -172.6(7) . . . . ?
P1 Fe1 C1 Fe4 107.02(9) . . . . ?
P1 Fe1 C1 Fe5 -169.11(4) . . . . ?
P1 Fe1 C11 Fe4 -121.60(6) . . . . ?
P1 Fe1 C11 O10 63.4(8) . . . . ?
P1 C15 C16 C17 177.2(3) . . . . ?
P1 C15 C20 C19 -176.7(3) . . . . ?
P1 C21 C22 C23 -172.8(3) . . . . ?
P1 C21 C26 C25 173.8(3) . . . . ?
P1 C27 C28 C29 179.5(2) . . . . ?
P1 C27 C32 C31 179.3(2) . . . . ?
C1 Fe1 C11 Fe4 -3.46(12) . . . . ?
C1 Fe1 C11 O10 -178.4(8) . . . . ?
C2 Fe1 C1 Fe2 57.4(2) . . . . ?
C2 Fe1 C1 Fe3 -31.7(9) . . . . ?
C2 Fe1 C1 Fe4 -112.08(19) . . . . ?
C2 Fe1 C1 Fe5 -28.2(2) . . . . ?
C2 Fe1 C11 Fe4 141.88(12) . . . . ?
C2 Fe1 C11 O10 -33.1(8) . . . . ?
C3 Fe2 C1 Fe1 -32.1(4) . . . . ?
C3 Fe2 C1 Fe3 135.3(3) . . . . ?
C3 Fe2 C1 Fe4 79.4(10) . . . . ?
C3 Fe2 C1 Fe5 51.6(3) . . . . ?
C4 Fe2 C1 Fe1 102.53(14) . . . . ?
C4 Fe2 C1 Fe3 -90.15(13) . . . . ?
C4 Fe2 C1 Fe4 -146.0(9) . . . . ?
C4 Fe2 C1 Fe5 -173.86(11) . . . . ?
C5 Fe2 C1 Fe1 -162.78(13) . . . . ?
C5 Fe2 C1 Fe3 4.54(14) . . . . ?
C5 Fe2 C1 Fe4 -51.3(9) . . . . ?
C5 Fe2 C1 Fe5 -79.17(13) . . . . ?
C5 Fe3 C1 Fe1 85.8(8) . . . . ?
C5 Fe3 C1 Fe2 -4.10(12) . . . . ?
C5 Fe3 C1 Fe4 166.54(12) . . . . ?
C5 Fe3 C1 Fe5 82.26(12) . . . . ?
C6 Fe3 C1 Fe1 7.0(10) . . . . ?
C6 Fe3 C1 Fe2 -82.8(4) . . . . ?
C6 Fe3 C1 Fe4 87.8(3) . . . . ?
C6 Fe3 C1 Fe5 3.5(4) . . . . ?
C7 Fe3 C1 Fe1 -173.7(8) . . . . ?
C7 Fe3 C1 Fe2 96.43(13) . . . . ?
C7 Fe3 C1 Fe4 -92.94(13) . . . . ?
C7 Fe3 C1 Fe5 -177.21(12) . . . . ?
C8 Fe3 C1 Fe1 -84.6(8) . . . . ?
C8 Fe3 C1 Fe2 -174.45(12) . . . . ?
C8 Fe3 C1 Fe4 -3.81(12) . . . . ?
C8 Fe3 C1 Fe5 -88.09(11) . . . . ?
C8 Fe4 C1 Fe1 171.63(12) . . . . ?
C8 Fe4 C1 Fe2 59.9(9) . . . . ?
C8 Fe4 C1 Fe3 4.12(13) . . . . ?
C8 Fe4 C1 Fe5 87.87(12) . . . . ?
C9 Fe4 C1 Fe1 67.3(3) . . . . ?
C9 Fe4 C1 Fe2 -44.4(10) . . . . ?
C9 Fe4 C1 Fe3 -100.2(3) . . . . ?
C9 Fe4 C1 Fe5 -16.4(3) . . . . ?
C10 Fe4 C1 Fe1 -91.18(14) . . . . ?
C10 Fe4 C1 Fe2 157.1(9) . . . . ?
C10 Fe4 C1 Fe3 101.31(14) . . . . ?
C10 Fe4 C1 Fe5 -174.94(12) . . . . ?
C11 Fe1 C1 Fe2 173.76(13) . . . . ?
C11 Fe1 C1 Fe3 84.7(8) . . . . ?
C11 Fe1 C1 Fe4 4.29(15) . . . . ?
C11 Fe1 C1 Fe5 88.17(13) . . . . ?
C11 Fe4 C1 Fe1 -3.20(11) . . . . ?
C11 Fe4 C1 Fe2 -114.9(9) . . . . ?
C11 Fe4 C1 Fe3 -170.71(12) . . . . ?
C11 Fe4 C1 Fe5 -86.97(11) . . . . ?
C15 P1 C21 C22 -33.1(3) . . . . ?
C15 P1 C21 C26 153.6(3) . . . . ?
C15 P1 C27 C28 114.2(2) . . . . ?
C15 P1 C27 C32 -65.5(3) . . . . ?
C15 C16 C17 C18 -1.2(5) . . . . ?
C16 C15 C20 C19 -1.7(5) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C15 0.4(5) . . . . ?
C20 C15 C16 C17 2.2(5) . . . . ?
C21 P1 C15 C16 72.5(3) . . . . ?
C21 P1 C15 C20 -112.7(3) . . . . ?
C21 P1 C27 C28 -136.7(2) . . . . ?
C21 P1 C27 C32 43.6(3) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C22 C21 C26 C25 0.1(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 0.6(6) . . . . ?
C24 C25 C26 C21 -0.7(6) . . . . ?
C26 C21 C22 C23 0.6(5) . . . . ?
C27 P1 C15 C16 178.7(3) . . . . ?
C27 P1 C15 C20 -6.5(3) . . . . ?
C27 P1 C21 C22 -140.3(3) . . . . ?
C27 P1 C21 C26 46.3(3) . . . . ?
C27 C28 C29 C30 1.4(5) . . . . ?
C28 C27 C32 C31 -0.4(5) . . . . ?
C28 C29 C30 C31 -0.9(5) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
C30 C31 C32 C27 1.0(5) . . . . ?
C32 C27 C28 C29 -0.8(4) . . . . ?
C33 N1 C35 C36 54.7(4) . . . . ?
C33 N1 C37 C38 -62.1(4) . . . . ?
C33 N1 C39 C40 172.9(3) . . . . ?
C35 N1 C33 C34 52.7(4) . . . . ?
C35 N1 C37 C38 177.0(3) . . . . ?
C35 N1 C39 C40 -66.4(4) . . . . ?
C37 N1 C33 C34 -65.1(4) . . . . ?
C37 N1 C35 C36 175.7(3) . . . . ?
C37 N1 C39 C40 51.9(4) . . . . ?
C39 N1 C33 C34 173.6(3) . . . . ?
C39 N1 C35 C36 -62.7(4) . . . . ?
C39 N1 C37 C38 55.6(4) . . . . ?
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
-5.7454 0.5798 12.7248 0.0304 0.0530 0.9981
3.2042 7.1567 -4.7294 -0.4133 -0.8674 -0.2772
4.8765 5.3700 -8.9452 -0.3364 -0.7016 -0.6282
3.0750 -5.9559 -8.5970 0.2829 0.6040 -0.7451
-1.9455 -7.7003 1.8097 0.4287 0.9024 0.0430
10.9921 -0.3665 -0.8941 -0.8796 0.3115 -0.3595
-10.9921 0.3665 0.8941 0.8796 -0.3115 0.3595
-4.0117 3.9988 11.0030 -0.2022 -0.3446 0.8955
