#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:24:31 +0300 (Fri, 05 May 2023) $
#$Revision: 283087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/14/7131452.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_7131452
loop_
_publ_author_name
'Riesinger, Christoph'
'Röhner, David'
'Krossing, Ingo'
'Scheer, Manfred'
_publ_section_title
;
 Teaching old tricks to new dogs - rational synthesis of multi-decker
 complexes featuring cyclo-P₅ decks.
;
_journal_issue                   30
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4495
_journal_page_last               4498
_journal_paper_doi               10.1039/d3cc00898c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
'C20 H30 Co Fe2 P10, Al C16 F36 O4, 0.5(C6 H4 F2)'
_chemical_formula_sum            'C39 H32 Al Co F37 Fe2 O4 P10'
_chemical_formula_weight         1774.95
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-17
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.87740(10)
_cell_length_b                   28.6587(3)
_cell_length_c                   20.0246(2)
_cell_measurement_reflns_used    23485
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      66.8090
_cell_measurement_theta_min      3.7630
_cell_volume                     6198.98(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-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      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -34.00   1.00    2.00    --  -43.68  89.00-111.00   31
  2  ω     24.00  59.00   1.00    2.00    --   43.68 -89.00 133.00   35
  3  ω    101.00 126.00   1.00    8.00    --   86.50  89.00-111.00   25
  4  ω     42.00  67.00   1.00    8.00    --   86.50 -89.00 133.00   25
  5  ω    -95.00 -56.00   1.00    8.00    --  -90.00  89.00-111.00   39
  6  ω   -138.00-113.00   1.00    8.00    --  -90.00 -89.00 133.00   25
  7  ω    -95.00 -68.00   1.00    2.00    --  -43.68 -57.00-150.00   27
  8  ω      8.00  86.00   1.00    2.00    --   43.68-125.00  90.00   78
  9  ω     21.00 109.00   1.00    2.00    --   43.68  57.00-120.00   88
 10  ω   -163.00-115.00   1.00    8.00    --  -90.00 -77.00-180.00   48
 11  ω   -163.00-104.00   1.00    8.00    --  -90.00 -77.00 150.00   59
 12  ω   -103.00 -69.00   1.00    8.00    --  -90.00 125.00  90.00   34
 13  ω   -163.00-121.00   1.00    8.00    --  -90.00-125.00-120.00   42
 14  ω   -163.00-126.00   1.00    8.00    --  -90.00-125.00  60.00   37
 15  ω   -147.00 -99.00   1.00    8.00    --  -90.00-125.00  90.00   48
 16  ω   -156.00-108.00   1.00    8.00    --  -90.00 -94.00  30.00   48
 17  ω   -101.00 -64.00   1.00    8.00    --  -90.00  77.00-120.00   37
 18  ω    -46.00 -19.00   1.00    8.00    --  -90.00  77.00-120.00   27
 19  ω   -104.00 -45.00   1.00    8.00    --  -90.00  45.00 120.00   59
 20  ω   -168.00-143.00   1.00    8.00    --  -90.00 -15.00   0.00   25
 21  ω   -114.00 -87.00   1.00    8.00    --  -90.00 -15.00   0.00   27
 22  ω    -54.00 -25.00   1.00    8.00    --  -90.00  74.00 -91.55   29
 23  ω   -117.00 -27.00   1.00    8.00    --  -90.00  77.00 -60.00   90
 24  ω   -140.00-115.00   1.00    8.00    --  -90.00 -15.00   0.00   25
 25  ω   -123.00 -67.00   1.00    8.00    --  -90.00 -30.00-180.00   56
 26  ω   -107.00 -17.00   1.00    8.00    --  -90.00  30.00-150.00   90
 27  ω   -130.00 -97.00   1.00    8.00    --  -90.00 -30.00 -60.00   33
 28  ω   -164.00-117.00   1.00    8.00    --  -90.00 -94.00-120.00   47
 29  ω   -158.00-133.00   1.00    8.00    --  -90.00   0.00-180.00   25
 30  ω    -67.00 -42.00   1.00    8.00    --  -90.00   0.00-180.00   25
 31  ω    -87.00 -60.00   1.00    8.00    --  -90.00 125.00-120.00   27
 32  ω   -105.00 -64.00   1.00    8.00    --  -90.00 125.00  60.00   41
 33  ω    -54.00 -29.00   1.00    8.00    --  -90.00 125.00  90.00   25
 34  ω    -51.00 -26.00   1.00    8.00    --  -90.00  45.00-120.00   25
 35  ω    -68.00 -43.00   1.00    8.00    --  -90.00  61.00-120.00   25
 36  ω    -82.00 -55.00   1.00    8.00    --  -90.00  96.00-171.66   27
 37  ω   -157.00-130.00   1.00    8.00    --  -90.00 -77.00  60.00   27
 38  ω   -155.00-116.00   1.00    8.00    --  -90.00 -94.00 -90.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0220139000
_diffrn_orient_matrix_UB_12      -0.0477785000
_diffrn_orient_matrix_UB_13      -0.0346390000
_diffrn_orient_matrix_UB_21      0.1404746000
_diffrn_orient_matrix_UB_22      -0.0093582000
_diffrn_orient_matrix_UB_23      0.0094814000
_diffrn_orient_matrix_UB_31      -0.0115581000
_diffrn_orient_matrix_UB_32      -0.0227978000
_diffrn_orient_matrix_UB_33      0.0686159000
_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  0.0698
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66406
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.984
_diffrn_reflns_theta_max         66.984
_diffrn_reflns_theta_min         3.802
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.782
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (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            'dark green'
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       plate
_exptl_crystal_F_000             3492
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         10977
_refine_ls_number_restraints     1392
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0470
_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)+(0.0585P)²+10.3923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9296
_reflns_number_total             10977
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00898c2.cif
_cod_data_source_block           cr1107
_cod_depositor_comments
'Adding full bibliography for 7131448--7131455.cif.'
_cod_database_code               7131452
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C39H32O4F37AlP10Fe2Co
_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   0.473
_shelx_estimated_absorpt_t_min   0.164
_olex2_refinement_description
;
1. Restrained distances
 F3-C47 = F25-C47
 1.33 with sigma of 0.02
 F9-C9
 1.3 with sigma of 0.02
 F37-C37
 1.3 with sigma of 0.02
 F25-F3
 2.2 with sigma of 0.04
 F1-F25
 2.2 with sigma of 0.04
 F1-F3
 2.2 with sigma of 0.04
 C43-C11
 2.55 with sigma of 0.04
 C44-C16 \\sim C3-C23 \\sim C49-C23 \\sim C48-C16 \\sim C32-C16 \\sim C47-C23
 with sigma of 0.02
 O3-C16 \\sim O5-C23
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.7A
C34A \\sim C34: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C9 \\sim C37 \\sim C19 \\sim C39 \\sim C5 \\sim C41 \\sim F9 \\sim F37: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C43 \\sim C36 \\sim C45 \\sim C46: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C47 \\sim C32: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C3 \\sim C44 \\sim F53 \\sim F46: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
F6 \\sim F39: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F40 \\sim F51: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C23 \\sim C16: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F40 \\sim F44 \\sim F29 \\sim C48 \\sim F51 \\sim F13 \\sim F27 \\sim C49:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F3 \\sim F20 \\sim F36 \\sim F25: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
F12 \\sim F32 \\sim C42 \\sim F5 \\sim F11 \\sim C11 \\sim F6 \\sim F39: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F35A \\sim F35: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C15A \\sim C15: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
Uanis(C47) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C12) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
3. Others
 Sof(F19)=Sof(F39)=Sof(F5)=Sof(F41)=Sof(F21)=Sof(F43)=Sof(O2)=Sof(F11)=
 Sof(F45)=Sof(F23)=Sof(C21)=Sof(C43)=Sof(C11)=Sof(C45)=1-FVAR(1)
 Sof(F4)=Sof(F6)=Sof(F12)=Sof(F22)=Sof(F24)=Sof(F26)=Sof(O6)=Sof(F32)=Sof(F38)=
 Sof(F42)=Sof(C12)=Sof(C36)=Sof(C42)=Sof(C46)=FVAR(1)
 Sof(F47)=Sof(F3)=Sof(F49)=Sof(F25)=Sof(F51)=Sof(F13)=Sof(F53)=Sof(F27)=
 Sof(C23)=Sof(C47)=Sof(C3)=Sof(C49)=Sof(O5)=1-FVAR(2)
 Sof(F10)=Sof(F20)=Sof(F30)=Sof(F36)=Sof(F40)=Sof(F44)=Sof(O3)=Sof(F46)=
 Sof(F29)=Sof(C16)=Sof(C32)=Sof(C44)=Sof(C48)=FVAR(2)
 Sof(F18A)=Sof(F28A)=Sof(F34A)=Sof(F50A)=Sof(F54A)=Sof(F2A)=Sof(F33A)=
 Sof(F17A)=Sof(F35A)=Sof(C34A)=Sof(C25A)=Sof(C15A)=Sof(C31A)=1-FVAR(3)
 Sof(F18)=Sof(F28)=Sof(F34)=Sof(F50)=Sof(F54)=Sof(F2)=Sof(F33)=Sof(F17)=
 Sof(F35)=Sof(C34)=Sof(C25)=Sof(C15)=Sof(C31)=FVAR(3)
 Fixed Sof: C9(0.5) C37(0.5) C19(0.5) H19(0.5) C39(0.5) H39(0.5) C5(0.5)
 H5(0.5) C41(0.5) H41(0.5) F9(0.5) F37(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C39(H39), C5(H5), C41(H41)
4.b Fitted hexagon refined as free rotating group:
 C9(C37,C19,C39,C5,C41)
4.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C40(H40A,H40B,H40C), C29(H29A,H29B,H29C), C2(H2A,H2B,H2C), C33(H33A,
 H33B,H33C), C17(H17A,H17B,H17C), C35(H35A,H35B,H35C)
;
_olex2_date_sample_data_collection 2022-08-10
_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 1.931
_oxdiff_exptl_absorpt_empirical_full_min 0.675
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 0.83513(5) 0.43707(2) 0.63582(3) 0.02372(13) Uani 1 1 d . . . . .
Fe2 Fe 1.26789(5) 0.56740(2) 0.79924(3) 0.02734(14) Uani 1 1 d . . . . .
Co1 Co 1.05219(5) 0.50095(2) 0.71940(3) 0.02830(15) Uani 1 1 d . . . . .
Al1 Al 1.22964(9) 0.26676(3) 0.95492(5) 0.0205(2) Uani 1 1 d . U . . .
P1 P 1.17539(9) 0.49860(3) 0.83559(5) 0.0343(2) Uani 1 1 d . . . . .
P4 P 1.28261(9) 0.49169(4) 0.75401(5) 0.0350(2) Uani 1 1 d . . . . .
P6 P 0.94216(11) 0.42615(4) 0.74473(5) 0.0422(3) Uani 1 1 d . . . . .
P8 P 1.04860(9) 0.42133(4) 0.66335(6) 0.0428(3) Uani 1 1 d . . . . .
P10 P 1.23294(12) 0.54673(4) 0.68490(5) 0.0488(3) Uani 1 1 d . . . . .
P5 P 1.05819(10) 0.55780(4) 0.81709(6) 0.0474(3) Uani 1 1 d . . . . .
P3 P 1.09342(12) 0.58806(4) 0.72359(7) 0.0573(4) Uani 1 1 d . . . . .
P7 P 0.82713(10) 0.48599(5) 0.72979(8) 0.0662(4) Uani 1 1 d . . . . .
P2 P 1.00116(14) 0.47806(6) 0.59769(6) 0.0647(4) Uani 1 1 d . . . . .
P9 P 0.86299(15) 0.51845(4) 0.63846(9) 0.0813(6) Uani 1 1 d . . . . .
F1 F 1.2570(2) 0.38632(9) 0.94174(14) 0.0552(7) Uani 1 1 d D U . . .
F4 F 0.8823(5) 0.1900(2) 0.8752(3) 0.0388(11) Uani 0.804(7) 1 d . U P A 1
O1 O 1.3057(2) 0.21490(9) 0.97250(13) 0.0344(6) Uani 1 1 d . U . . .
F6 F 0.8469(4) 0.33515(17) 0.8646(2) 0.0444(10) Uani 0.804(7) 1 d . U P A 1
O4 O 1.2272(3) 0.29661(10) 1.02892(12) 0.0370(6) Uani 1 1 d . U . . .
F8 F 1.1625(2) 0.14855(10) 0.88130(15) 0.0587(7) Uani 1 1 d . U . . .
F10 F 1.2272(5) 0.37629(18) 0.8067(3) 0.0481(12) Uani 0.811(8) 1 d . U P A 1
F12 F 1.0332(10) 0.3454(4) 0.9080(4) 0.051(2) Uani 0.804(7) 1 d . U P A 1
F14 F 1.2910(3) 0.19426(10) 0.84217(13) 0.0624(8) Uani 1 1 d . U . . .
F16 F 1.3373(3) 0.12203(10) 0.85890(15) 0.0669(8) Uani 1 1 d . U . . .
F18 F 1.3732(13) 0.2342(6) 1.1275(6) 0.062(2) Uani 0.797(10) 1 d . U P B 1
F20 F 1.4337(4) 0.36761(17) 0.9899(2) 0.0493(11) Uani 0.811(8) 1 d . U P A 1
F22 F 1.0362(5) 0.22624(18) 0.7945(3) 0.0498(13) Uani 0.804(7) 1 d . U P A 1
F24 F 1.0390(4) 0.30113(13) 0.79216(18) 0.0466(10) Uani 0.804(7) 1 d . U P A 1
F26 F 0.8654(4) 0.26459(14) 0.77582(19) 0.0483(10) Uani 0.804(7) 1 d . U P A 1
O6 O 1.0788(3) 0.25191(14) 0.9225(2) 0.0274(9) Uani 0.804(7) 1 d . U P A 1
F28 F 1.1321(5) 0.22209(17) 1.0801(3) 0.0491(12) Uani 0.797(10) 1 d . U P B 1
F30 F 1.3029(4) 0.31396(18) 0.7688(2) 0.0502(11) Uani 0.811(8) 1 d . U P A 1
F32 F 0.8939(5) 0.3163(2) 0.9684(3) 0.0536(12) Uani 0.804(7) 1 d . U P A 1
F34 F 1.0988(9) 0.3632(4) 1.0783(5) 0.058(2) Uani 0.797(10) 1 d . U P B 1
F36 F 1.4203(5) 0.41469(18) 0.9068(3) 0.0563(13) Uani 0.811(8) 1 d . U P A 1
F38 F 0.8775(4) 0.22322(11) 0.97100(16) 0.0478(11) Uani 0.804(7) 1 d . U P A 1
F40 F 1.5117(5) 0.2840(3) 0.8362(4) 0.0665(18) Uani 0.811(8) 1 d . U P A 1
F42 F 0.7550(3) 0.24623(12) 0.8854(2) 0.0509(10) Uani 0.804(7) 1 d . U P A 1
F44 F 1.5310(4) 0.29009(15) 0.94341(18) 0.0525(11) Uani 0.811(8) 1 d . U P A 1
O3 O 1.2904(4) 0.30079(13) 0.8974(2) 0.0310(9) Uani 0.811(8) 1 d D U P A 1
F46 F 1.4137(5) 0.37644(18) 0.7835(3) 0.0593(13) Uani 0.811(8) 1 d . U P A 1
F48 F 1.5341(3) 0.18986(13) 1.01565(19) 0.0840(11) Uani 1 1 d . U . . .
F50 F 1.0156(4) 0.27861(16) 1.1004(3) 0.0576(13) Uani 0.797(10) 1 d . U P B 1
F52 F 1.3607(4) 0.14024(11) 1.06561(16) 0.0919(12) Uani 1 1 d . U . . .
F54 F 1.2890(9) 0.3750(4) 1.1140(6) 0.074(2) Uani 0.797(10) 1 d . U P B 1
F55 F 1.1793(4) 0.14284(13) 1.01417(18) 0.0872(11) Uani 1 1 d . U . . .
F7 F 1.5217(3) 0.19245(14) 0.9086(2) 0.0880(11) Uani 1 1 d . U . . .
F29 F 1.5897(5) 0.3462(2) 0.8839(3) 0.0692(14) Uani 0.811(8) 1 d . U P A 1
F15 F 1.3064(5) 0.09201(10) 0.98515(19) 0.0975(13) Uani 1 1 d . U . . .
C1 C 0.7865(3) 0.40037(12) 0.54641(17) 0.0265(7) Uani 1 1 d . U . . .
F31 F 1.5251(3) 0.12645(14) 0.9588(2) 0.1035(14) Uani 1 1 d . U . . .
F2 F 1.1411(6) 0.2510(2) 1.1794(3) 0.0730(15) Uani 0.797(10) 1 d . U P B 1
F33 F 1.4463(5) 0.3020(2) 1.1033(4) 0.0709(15) Uani 0.797(10) 1 d . U P B 1
C4 C 0.7842(3) 0.36956(12) 0.60221(17) 0.0271(7) Uani 1 1 d . U . . .
C6 C 0.6990(3) 0.43693(12) 0.55272(18) 0.0284(7) Uani 1 1 d . U . . .
F17 F 1.1676(7) 0.3477(3) 1.1816(3) 0.0793(18) Uani 0.797(10) 1 d . U P B 1
C8 C 1.4240(4) 0.56939(13) 0.87088(19) 0.0337(8) Uani 1 1 d . U . . .
C10 C 0.6956(3) 0.38729(12) 0.64350(18) 0.0297(7) Uani 1 1 d . U . . .
C12 C 0.9705(6) 0.26553(17) 0.8884(3) 0.0231(11) Uani 0.804(7) 1 d . U P A 1
C14 C 0.6434(3) 0.42887(13) 0.61278(18) 0.0304(8) Uani 1 1 d . U . . .
C16 C 1.3722(7) 0.3342(2) 0.8832(4) 0.0277(13) Uani 0.811(8) 1 d D U P A 1
C18 C 0.8603(4) 0.39393(14) 0.48873(18) 0.0343(8) Uani 1 1 d . U . . .
H18A H 0.884154 0.424501 0.472500 0.051 Uiso 1 1 calc R U . . .
H18B H 0.810271 0.377317 0.452336 0.051 Uiso 1 1 calc R U . . .
H18C H 0.934846 0.375746 0.503494 0.051 Uiso 1 1 calc R U . . .
C20 C 0.8554(4) 0.32508(12) 0.61421(19) 0.0359(9) Uani 1 1 d . U . . .
H20A H 0.931833 0.326937 0.592864 0.054 Uiso 1 1 calc R U . . .
H20B H 0.805036 0.298944 0.594943 0.054 Uiso 1 1 calc R U . . .
H20C H 0.875945 0.320234 0.662683 0.054 Uiso 1 1 calc R U . . .
C22 C 1.4554(4) 0.58461(15) 0.8073(2) 0.0393(9) Uani 1 1 d . U . . .
C24 C 1.3388(3) 0.17167(12) 0.95484(19) 0.0320(8) Uani 1 1 d . U . . .
C26 C 1.3318(4) 0.60017(16) 0.8898(2) 0.0432(10) Uani 1 1 d . U . . .
C28 C 0.6674(4) 0.47470(13) 0.50219(19) 0.0370(9) Uani 1 1 d . U . . .
H28A H 0.632957 0.501465 0.524112 0.055 Uiso 1 1 calc R U . . .
H28B H 0.606267 0.463057 0.466209 0.055 Uiso 1 1 calc R U . . .
H28C H 0.742376 0.484353 0.483109 0.055 Uiso 1 1 calc R U . . .
F35 F 1.3693(6) 0.2921(2) 1.1965(2) 0.0836(17) Uani 0.797(10) 1 d . U P B 1
C30 C 0.5415(4) 0.45701(15) 0.6369(2) 0.0436(10) Uani 1 1 d . U . . .
H30A H 0.542402 0.452793 0.685572 0.065 Uiso 1 1 calc R U . . .
H30B H 0.461644 0.446591 0.614002 0.065 Uiso 1 1 calc R U . . .
H30C H 0.553624 0.490075 0.627100 0.065 Uiso 1 1 calc R U . . .
C32 C 1.3678(5) 0.3767(2) 0.9312(3) 0.0370(14) Uani 0.811(8) 1 d D U P A 1
C34 C 1.2337(16) 0.2944(4) 1.0956(8) 0.036(2) Uani 0.797(10) 1 d . U P B 1
C36 C 0.9784(6) 0.2638(3) 0.8110(4) 0.0350(15) Uani 0.804(7) 1 d . U P A 1
C38 C 1.2815(4) 0.15869(14) 0.8834(2) 0.0434(10) Uani 1 1 d . U . . .
C40 C 0.6584(4) 0.36431(15) 0.7048(2) 0.0402(9) Uani 1 1 d . U . . .
H40A H 0.727728 0.345765 0.726385 0.060 Uiso 1 1 calc R U . . .
H40B H 0.587263 0.343875 0.692144 0.060 Uiso 1 1 calc R U . . .
H40C H 0.635858 0.388172 0.736244 0.060 Uiso 1 1 calc R U . . .
C42 C 0.9356(19) 0.3159(6) 0.9077(6) 0.0377(17) Uani 0.804(7) 1 d . U P A 1
C44 C 1.3287(8) 0.3499(2) 0.8099(4) 0.0402(17) Uani 0.811(8) 1 d D U P A 1
C46 C 0.8680(7) 0.2311(3) 0.9053(4) 0.0382(16) Uani 0.804(7) 1 d . U P A 1
C48 C 1.5023(7) 0.3133(3) 0.8853(5) 0.048(2) Uani 0.811(8) 1 d D U P A 1
C50 C 1.3832(5) 0.62439(17) 0.7882(2) 0.0531(12) Uani 1 1 d . U . . .
C25 C 1.1286(8) 0.2612(3) 1.1150(4) 0.0447(18) Uani 0.797(10) 1 d . U P B 1
C13 C 1.3084(4) 0.63421(15) 0.8389(3) 0.0570(14) Uani 1 1 d . U . . .
C27 C 1.4826(5) 0.1701(2) 0.9600(3) 0.0623(14) Uani 1 1 d . U . . .
C7 C 1.2955(6) 0.13636(16) 1.0056(3) 0.0619(14) Uani 1 1 d . U . . .
C29 C 1.4830(5) 0.53019(18) 0.9108(3) 0.0643(15) Uani 1 1 d . U . . .
H29A H 1.424276 0.517110 0.939259 0.097 Uiso 1 1 calc R U . . .
H29B H 1.556554 0.541529 0.939101 0.097 Uiso 1 1 calc R U . . .
H29C H 1.507330 0.505986 0.880329 0.097 Uiso 1 1 calc R U . . .
C15 C 1.3556(8) 0.2814(4) 1.1316(4) 0.052(2) Uani 0.797(10) 1 d . U P B 1
C31 C 1.1958(10) 0.3465(4) 1.1192(6) 0.051(2) Uani 0.797(10) 1 d . U P B 1
C2 C 1.5513(5) 0.5636(3) 0.7689(3) 0.080(2) Uani 1 1 d . U . . .
H2A H 1.569251 0.531678 0.784877 0.121 Uiso 1 1 calc R U . . .
H2B H 1.627068 0.582308 0.775776 0.121 Uiso 1 1 calc R U . . .
H2C H 1.520419 0.562892 0.720951 0.121 Uiso 1 1 calc R U . . .
C33 C 1.2743(6) 0.5985(3) 0.9542(3) 0.093(3) Uani 1 1 d . U . . .
H33A H 1.187879 0.608725 0.945905 0.139 Uiso 1 1 calc R U . . .
H33B H 1.319935 0.619178 0.987338 0.139 Uiso 1 1 calc R U . . .
H33C H 1.277451 0.566472 0.971515 0.139 Uiso 1 1 calc R U . . .
C17 C 1.2211(6) 0.6746(2) 0.8401(6) 0.127(4) Uani 1 1 d . U . . .
H17A H 1.179540 0.680125 0.794613 0.191 Uiso 1 1 calc R U . . .
H17B H 1.267477 0.702568 0.855955 0.191 Uiso 1 1 calc R U . . .
H17C H 1.159105 0.667538 0.870385 0.191 Uiso 1 1 calc R U . . .
C35 C 1.3894(8) 0.6526(3) 0.7255(4) 0.121(4) Uani 1 1 d . U . . .
H35A H 1.396890 0.631660 0.687553 0.181 Uiso 1 1 calc R U . . .
H35B H 1.461510 0.673374 0.731779 0.181 Uiso 1 1 calc R U . . .
H35C H 1.313885 0.671341 0.716264 0.181 Uiso 1 1 calc R U . . .
C9 C 0.892(2) 0.5218(9) 0.9701(13) 0.119(5) Uani 0.5 1 d DG U P C -1
C37 C 0.932(2) 0.4766(9) 0.9597(13) 0.119(5) Uani 0.5 1 d DG U P C -1
C19 C 1.041(2) 0.4602(7) 0.9951(11) 0.112(5) Uani 0.5 1 d G U P C -1
H19 H 1.068187 0.429313 0.987995 0.135 Uiso 0.5 1 calc R U P C -1
C39 C 1.1104(17) 0.4891(6) 1.0409(10) 0.098(4) Uani 0.5 1 d G U P C -1
H39 H 1.184978 0.477926 1.065069 0.118 Uiso 0.5 1 calc R U P C -1
C5 C 1.0707(15) 0.5344(6) 1.0513(9) 0.086(4) Uani 0.5 1 d G U P C -1
H5 H 1.118135 0.554087 1.082573 0.103 Uiso 0.5 1 calc R U P C -1
C41 C 0.9616(17) 0.5507(7) 1.0159(11) 0.102(4) Uani 0.5 1 d G U P C -1
H41 H 0.934502 0.581637 1.023001 0.122 Uiso 0.5 1 calc R U P C -1
F9 F 0.7937(12) 0.5316(5) 0.9336(8) 0.159(4) Uani 0.5 1 d D U P C -1
F37 F 0.8674(15) 0.4495(3) 0.9160(5) 0.158(5) Uani 0.5 1 d D U P C -1
F19 F 0.921(3) 0.1949(12) 0.8881(17) 0.065(7) Uani 0.196(7) 1 d . U P A 2
F39 F 0.826(2) 0.3344(9) 0.8921(12) 0.061(4) Uani 0.196(7) 1 d . U P A 2
F5 F 1.021(4) 0.3444(17) 0.9258(18) 0.045(5) Uani 0.196(7) 1 d . U P A 2
F41 F 0.9888(19) 0.2354(10) 0.7887(12) 0.059(6) Uani 0.196(7) 1 d . U P A 2
F21 F 0.967(2) 0.3128(8) 0.7865(10) 0.081(6) Uani 0.196(7) 1 d . U P A 2
F43 F 0.8124(18) 0.2660(7) 0.8028(10) 0.063(5) Uani 0.196(7) 1 d . U P A 2
O2 O 1.1011(13) 0.2679(6) 0.9009(7) 0.021(3) Uani 0.196(7) 1 d . U P A 2
F11 F 0.938(2) 0.3158(11) 0.9863(13) 0.067(5) Uani 0.196(7) 1 d . U P A 2
F45 F 0.9688(19) 0.2250(7) 0.9840(7) 0.079(6) Uani 0.196(7) 1 d . U P A 2
F23 F 0.7896(17) 0.2442(8) 0.9297(11) 0.082(6) Uani 0.196(7) 1 d . U P A 2
C21 C 0.976(2) 0.2757(8) 0.8949(12) 0.024(2) Uani 0.196(7) 1 d . U P A 2
C43 C 0.939(3) 0.2733(12) 0.8145(18) 0.037(4) Uani 0.196(7) 1 d D U P A 2
C11 C 0.938(9) 0.320(3) 0.919(3) 0.043(4) Uani 0.196(7) 1 d D U P A 2
C45 C 0.906(3) 0.2328(16) 0.919(2) 0.043(4) Uani 0.196(7) 1 d . U P A 2
F47 F 1.211(2) 0.3570(8) 0.8135(13) 0.049(5) Uani 0.189(8) 1 d . U P A 2
F3 F 1.465(2) 0.3818(8) 0.9741(13) 0.076(5) Uani 0.189(8) 1 d D U P A 2
F49 F 1.288(2) 0.2922(9) 0.7897(11) 0.079(6) Uani 0.189(8) 1 d . U P A 2
F25 F 1.389(3) 0.4155(9) 0.8825(12) 0.086(7) Uani 0.189(8) 1 d D U P A 2
F51 F 1.552(2) 0.2960(12) 0.8321(15) 0.057(5) Uani 0.189(8) 1 d . U P A 2
F13 F 1.5871(16) 0.3096(7) 0.9383(7) 0.047(4) Uani 0.189(8) 1 d . U P A 2
F53 F 1.382(2) 0.3574(9) 0.7692(11) 0.063(5) Uani 0.189(8) 1 d . U P A 2
F27 F 1.5826(18) 0.3668(7) 0.8685(11) 0.049(4) Uani 0.189(8) 1 d . U P A 2
C23 C 1.387(4) 0.3307(9) 0.8782(17) 0.034(4) Uani 0.189(8) 1 d D U P A 2
C47 C 1.390(3) 0.3771(10) 0.9171(13) 0.043(4) Uani 0.189(8) 1 d D U P A 2
C3 C 1.318(4) 0.3346(14) 0.807(2) 0.043(4) Uani 0.189(8) 1 d D U P A 2
C49 C 1.528(4) 0.3243(18) 0.881(3) 0.048(4) Uani 0.189(8) 1 d D U P A 2
O5 O 1.346(2) 0.2968(7) 0.9172(9) 0.036(4) Uani 0.189(8) 1 d D U P A 2
F18A F 1.397(5) 0.237(3) 1.115(2) 0.063(9) Uani 0.203(10) 1 d . U P B 2
F28A F 1.162(2) 0.2201(8) 1.1124(14) 0.068(5) Uani 0.203(10) 1 d . U P B 2
F34A F 1.135(4) 0.3640(17) 1.0937(19) 0.053(7) Uani 0.203(10) 1 d . U P B 2
F50A F 1.056(2) 0.2815(9) 1.1354(13) 0.077(6) Uani 0.203(10) 1 d . U P B 2
F54A F 1.328(4) 0.3710(18) 1.104(2) 0.078(9) Uani 0.203(10) 1 d . U P B 2
F2A F 1.210(2) 0.2577(9) 1.1995(10) 0.075(6) Uani 0.203(10) 1 d . U P B 2
F33A F 1.4555(19) 0.2925(10) 1.0707(11) 0.067(6) Uani 0.203(10) 1 d . U P B 2
F17A F 1.238(3) 0.3481(10) 1.1858(12) 0.077(6) Uani 0.203(10) 1 d . U P B 2
F35A F 1.4365(19) 0.2955(7) 1.1743(7) 0.067(5) Uani 0.203(10) 1 d . U P B 2
C34A C 1.226(7) 0.303(2) 1.099(4) 0.040(4) Uani 0.203(10) 1 d . U P B 2
C25A C 1.165(4) 0.2626(14) 1.137(2) 0.051(5) Uani 0.203(10) 1 d . U P B 2
C15A C 1.389(4) 0.278(2) 1.1139(17) 0.049(5) Uani 0.203(10) 1 d . U P B 2
C31A C 1.238(4) 0.344(2) 1.115(2) 0.054(6) Uani 0.203(10) 1 d . U P B 2
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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
0 9 -11 0.1103
6 0 -9 0.1441
-1 2 -1 0.1236
0 -9 11 0.0920
-5 -2 10 0.1156
-7 6 3 0.1151
4 -10 7 0.0821
2 -2 -1 0.1401
0 -1 0 0.0272
0 1 0 0.0630
1 -8 -12 0.1025
1 9 -11 0.1258
-1 15 8 0.0960
-1 3 13 0.1018
3 -15 5 0.0636
1 -2 -1 0.1104
4 -1 -11 0.1263
-1 1 2 0.1191
-1 0 -1 0.1305
-7 -5 0 0.1279
6 8 -6 0.1459
4 -3 9 0.0986
-4 2 -9 0.1271
3 5 10 0.0966
-3 -5 -10 0.1192
4 14 -5 0.1251
1 15 7 0.0807
-1 2 1 0.1045
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
P8 Fe1 P6 52.97(4) . . ?
P7 Fe1 P6 53.40(5) . . ?
P7 Fe1 P8 93.14(4) . . ?
P2 Fe1 P6 92.97(4) . . ?
P2 Fe1 P8 53.26(5) . . ?
P2 Fe1 P7 93.66(5) . . ?
P9 Fe1 P6 93.57(5) . . ?
P9 Fe1 P8 93.64(5) . . ?
P9 Fe1 P7 53.75(7) . . ?
P9 Fe1 P2 53.92(7) . . ?
C1 Fe1 P6 140.31(10) . . ?
C1 Fe1 P8 104.26(10) . . ?
C1 Fe1 P7 162.56(10) . . ?
C1 Fe1 P2 95.72(10) . . ?
C1 Fe1 P9 122.50(11) . . ?
C1 Fe1 C4 39.80(13) . . ?
C1 Fe1 C6 40.00(14) . . ?
C1 Fe1 C10 66.98(14) . . ?
C1 Fe1 C14 67.04(14) . . ?
C4 Fe1 P6 104.81(10) . . ?
C4 Fe1 P8 96.52(10) . . ?
C4 Fe1 P7 140.40(11) . . ?
C4 Fe1 P2 122.58(11) . . ?
C4 Fe1 P9 161.58(10) . . ?
C4 Fe1 C10 39.92(14) . . ?
C6 Fe1 P6 163.06(11) . . ?
C6 Fe1 P8 140.17(11) . . ?
C6 Fe1 P7 123.15(10) . . ?
C6 Fe1 P2 103.94(11) . . ?
C6 Fe1 P9 95.57(10) . . ?
C6 Fe1 C4 66.95(13) . . ?
C6 Fe1 C10 66.89(14) . . ?
C6 Fe1 C14 39.83(15) . . ?
C10 Fe1 P6 97.11(10) . . ?
C10 Fe1 P8 123.42(11) . . ?
C10 Fe1 P7 104.52(10) . . ?
C10 Fe1 P2 161.80(10) . . ?
C10 Fe1 P9 139.81(11) . . ?
C14 Fe1 P6 123.81(11) . . ?
C14 Fe1 P8 162.55(11) . . ?
C14 Fe1 P7 96.50(10) . . ?
C14 Fe1 P2 139.96(11) . . ?
C14 Fe1 P9 103.80(11) . . ?
C14 Fe1 C4 66.94(14) . . ?
C14 Fe1 C10 39.78(15) . . ?
P4 Fe2 P1 53.39(4) . . ?
P4 Fe2 P5 93.50(4) . . ?
P10 Fe2 P1 93.66(4) . . ?
P10 Fe2 P4 53.58(4) . . ?
P10 Fe2 P5 93.98(5) . . ?
P10 Fe2 P3 54.03(5) . . ?
P5 Fe2 P1 53.44(4) . . ?
P3 Fe2 P1 93.87(4) . . ?
P3 Fe2 P4 94.01(4) . . ?
P3 Fe2 P5 53.81(5) . . ?
C8 Fe2 P1 98.75(11) . . ?
C8 Fe2 P4 101.65(11) . . ?
C8 Fe2 P10 134.42(12) . . ?
C8 Fe2 P5 128.26(12) . . ?
C8 Fe2 P3 163.81(11) . . ?
C8 Fe2 C13 66.32(16) . . ?
C22 Fe2 P1 128.33(13) . . ?
C22 Fe2 P4 97.88(12) . . ?
C22 Fe2 P10 100.36(11) . . ?
C22 Fe2 P5 165.21(11) . . ?
C22 Fe2 P3 134.07(13) . . ?
C22 Fe2 C8 39.86(16) . . ?
C22 Fe2 C26 66.63(15) . . ?
C22 Fe2 C50 39.54(19) . . ?
C22 Fe2 C13 66.12(18) . . ?
C26 Fe2 P1 102.58(13) . . ?
C26 Fe2 P4 135.66(14) . . ?
C26 Fe2 P10 163.35(13) . . ?
C26 Fe2 P5 98.61(12) . . ?
C26 Fe2 P3 127.25(14) . . ?
C26 Fe2 C8 39.73(16) . . ?
C26 Fe2 C13 39.4(2) . . ?
C50 Fe2 P1 165.25(12) . . ?
C50 Fe2 P4 127.53(17) . . ?
C50 Fe2 P10 97.15(14) . . ?
C50 Fe2 P5 135.17(16) . . ?
C50 Fe2 P3 100.59(13) . . ?
C50 Fe2 C8 66.51(16) . . ?
C50 Fe2 C26 66.22(18) . . ?
C50 Fe2 C13 39.1(2) . . ?
C13 Fe2 P1 136.17(18) . . ?
C13 Fe2 P4 164.00(14) . . ?
C13 Fe2 P10 126.88(17) . . ?
C13 Fe2 P5 102.25(15) . . ?
C13 Fe2 P3 97.52(13) . . ?
P4 Co1 P1 49.46(3) . . ?
P4 Co1 P6 109.38(4) . . ?
P4 Co1 P8 89.43(4) . . ?
P4 Co1 P5 85.50(4) . . ?
P4 Co1 P3 85.91(4) . . ?
P6 Co1 P1 90.29(4) . . ?
P6 Co1 P8 49.16(4) . . ?
P6 Co1 P5 110.99(4) . . ?
P6 Co1 P3 155.71(5) . . ?
P8 Co1 P1 111.05(4) . . ?
P10 Co1 P1 85.45(4) . . ?
P10 Co1 P4 49.67(4) . . ?
P10 Co1 P6 153.46(5) . . ?
P10 Co1 P8 108.52(5) . . ?
P10 Co1 P5 85.82(4) . . ?
P10 Co1 P3 50.03(5) . . ?
P5 Co1 P1 49.47(4) . . ?
P5 Co1 P8 156.00(5) . . ?
P3 Co1 P1 85.62(4) . . ?
P3 Co1 P8 153.12(5) . . ?
P3 Co1 P5 49.82(5) . . ?
P7 Co1 P1 109.42(5) . . ?
P7 Co1 P4 154.08(6) . . ?
P7 Co1 P6 49.69(5) . . ?
P7 Co1 P8 85.36(4) . . ?
P7 Co1 P10 155.01(6) . . ?
P7 Co1 P5 89.01(4) . . ?
P7 Co1 P3 109.55(5) . . ?
P7 Co1 P2 85.98(5) . . ?
P2 Co1 P1 155.34(5) . . ?
P2 Co1 P4 109.58(5) . . ?
P2 Co1 P6 85.30(4) . . ?
P2 Co1 P8 49.41(5) . . ?
P2 Co1 P10 87.75(4) . . ?
P2 Co1 P5 153.33(6) . . ?
P2 Co1 P3 107.82(5) . . ?
P9 Co1 P1 153.75(6) . . ?
P9 Co1 P4 154.78(6) . . ?
P9 Co1 P6 85.86(5) . . ?
P9 Co1 P8 85.73(4) . . ?
P9 Co1 P10 108.92(5) . . ?
P9 Co1 P5 108.25(5) . . ?
P9 Co1 P3 87.31(4) . . ?
P9 Co1 P7 50.02(6) . . ?
P9 Co1 P2 50.12(6) . . ?
O1 Al1 O6 105.92(16) . . ?
O1 Al1 O5 99.1(7) . . ?
O4 Al1 O1 108.11(13) . . ?
O4 Al1 O6 109.51(17) . . ?
O4 Al1 O5 102.1(6) . . ?
O3 Al1 O1 114.75(17) . . ?
O3 Al1 O4 110.25(18) . . ?
O3 Al1 O6 108.2(2) . . ?
O2 Al1 O1 119.8(5) . . ?
O2 Al1 O4 117.0(4) . . ?
O2 Al1 O5 107.5(9) . . ?
Fe2 P1 Co1 83.92(3) . . ?
P4 P1 Fe2 63.23(4) . . ?
P4 P1 Co1 65.00(4) . . ?
P4 P1 P5 108.18(6) . . ?
P5 P1 Fe2 63.26(4) . . ?
P5 P1 Co1 65.15(4) . . ?
Fe2 P4 Co1 84.22(4) . . ?
P1 P4 Fe2 63.37(4) . . ?
P1 P4 Co1 65.54(4) . . ?
P1 P4 P10 108.11(6) . . ?
P10 P4 Fe2 62.93(4) . . ?
P10 P4 Co1 64.97(4) . . ?
Fe1 P6 Co1 84.06(4) . . ?
P8 P6 Fe1 63.44(4) . . ?
P8 P6 Co1 65.56(4) . . ?
P8 P6 P7 108.15(7) . . ?
P7 P6 Fe1 62.99(5) . . ?
P7 P6 Co1 64.73(5) . . ?
Fe1 P8 Co1 84.00(4) . . ?
P6 P8 Fe1 63.59(4) . . ?
P6 P8 Co1 65.28(4) . . ?
P6 P8 P2 108.27(7) . . ?
P2 P8 Fe1 63.12(5) . . ?
P2 P8 Co1 64.82(5) . . ?
Fe2 P10 Co1 84.63(4) . . ?
P4 P10 Fe2 63.49(4) . . ?
P4 P10 Co1 65.36(4) . . ?
P4 P10 P3 108.16(6) . . ?
P3 P10 Fe2 63.17(5) . . ?
P3 P10 Co1 65.22(5) . . ?
Fe2 P5 Co1 84.04(4) . . ?
P1 P5 Fe2 63.30(4) . . ?
P1 P5 Co1 65.39(4) . . ?
P1 P5 P3 108.08(6) . . ?
P3 P5 Fe2 62.96(5) . . ?
P3 P5 Co1 64.98(5) . . ?
Fe2 P3 Co1 84.26(4) . . ?
P10 P3 Fe2 62.79(4) . . ?
P10 P3 Co1 64.76(5) . . ?
P5 P3 Fe2 63.24(4) . . ?
P5 P3 Co1 65.20(4) . . ?
P5 P3 P10 107.47(6) . . ?
Fe1 P7 Co1 84.70(4) . . ?
P6 P7 Fe1 63.60(4) . . ?
P6 P7 Co1 65.58(4) . . ?
P6 P7 P9 108.03(7) . . ?
P9 P7 Fe1 63.01(5) . . ?
P9 P7 Co1 64.94(6) . . ?
Fe1 P2 Co1 84.63(4) . . ?
P8 P2 Fe1 63.62(4) . . ?
P8 P2 Co1 65.76(4) . . ?
P8 P2 P9 108.08(7) . . ?
P9 P2 Fe1 62.95(6) . . ?
P9 P2 Co1 64.79(5) . . ?
Fe1 P9 Co1 84.85(4) . . ?
P7 P9 Fe1 63.24(5) . . ?
P7 P9 Co1 65.04(5) . . ?
P7 P9 P2 107.47(7) . . ?
P2 P9 Fe1 63.14(5) . . ?
P2 P9 Co1 65.09(5) . . ?
C24 O1 Al1 151.4(3) . . ?
C34 O4 Al1 147.1(5) . . ?
C34A O4 Al1 158(2) . . ?
C12 O6 Al1 147.7(4) . . ?
C16 O3 Al1 149.5(5) . . ?
C4 C1 Fe1 70.52(19) . . ?
C4 C1 C6 108.1(3) . . ?
C4 C1 C18 126.1(3) . . ?
C6 C1 Fe1 70.12(19) . . ?
C6 C1 C18 125.6(3) . . ?
C18 C1 Fe1 128.3(3) . . ?
C1 C4 Fe1 69.68(19) . . ?
C1 C4 C10 107.9(3) . . ?
C1 C4 C20 126.7(3) . . ?
C10 C4 Fe1 70.0(2) . . ?
C10 C4 C20 125.4(3) . . ?
C20 C4 Fe1 128.4(3) . . ?
C1 C6 Fe1 69.9(2) . . ?
C1 C6 C28 125.0(3) . . ?
C14 C6 Fe1 70.2(2) . . ?
C14 C6 C1 107.9(3) . . ?
C14 C6 C28 127.0(3) . . ?
C28 C6 Fe1 128.4(2) . . ?
C22 C8 Fe2 69.9(2) . . ?
C22 C8 C29 125.5(4) . . ?
C26 C8 Fe2 70.0(2) . . ?
C26 C8 C22 107.4(4) . . ?
C26 C8 C29 127.1(4) . . ?
C29 C8 Fe2 128.0(3) . . ?
C4 C10 Fe1 70.0(2) . . ?
C4 C10 C40 125.7(3) . . ?
C14 C10 Fe1 69.9(2) . . ?
C14 C10 C4 107.9(3) . . ?
C14 C10 C40 126.2(3) . . ?
C40 C10 Fe1 128.9(3) . . ?
O6 C12 C36 110.2(5) . . ?
O6 C12 C42 111.6(7) . . ?
O6 C12 C46 108.2(5) . . ?
C42 C12 C36 108.6(7) . . ?
C42 C12 C46 109.5(9) . . ?
C46 C12 C36 108.7(5) . . ?
C6 C14 Fe1 70.0(2) . . ?
C6 C14 C10 108.2(3) . . ?
C6 C14 C30 126.1(4) . . ?
C10 C14 Fe1 70.3(2) . . ?
C10 C14 C30 125.6(4) . . ?
C30 C14 Fe1 128.6(3) . . ?
O3 C16 C32 110.8(5) . . ?
O3 C16 C44 105.5(6) . . ?
O3 C16 C48 110.1(5) . . ?
C44 C16 C32 109.1(5) . . ?
C48 C16 C32 112.6(7) . . ?
C48 C16 C44 108.4(7) . . ?
C1 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
C1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C22 Fe2 70.3(2) . . ?
C8 C22 C2 126.3(5) . . ?
C50 C22 Fe2 70.3(2) . . ?
C50 C22 C8 107.8(4) . . ?
C50 C22 C2 125.9(5) . . ?
C2 C22 Fe2 126.9(3) . . ?
O1 C24 C38 112.0(3) . . ?
O1 C24 C27 107.8(3) . . ?
O1 C24 C7 108.5(3) . . ?
C38 C24 C27 110.4(4) . . ?
C38 C24 C7 109.3(4) . . ?
C7 C24 C27 108.6(4) . . ?
C8 C26 Fe2 70.3(2) . . ?
C8 C26 C33 126.1(5) . . ?
C13 C26 Fe2 70.7(3) . . ?
C13 C26 C8 108.0(4) . . ?
C13 C26 C33 125.8(5) . . ?
C33 C26 Fe2 127.1(3) . . ?
C6 C28 H28A 109.5 . . ?
C6 C28 H28B 109.5 . . ?
C6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1 C32 F20 108.5(5) . . ?
F1 C32 F36 109.6(5) . . ?
F1 C32 C16 111.6(5) . . ?
F20 C32 F36 105.8(5) . . ?
F20 C32 C16 109.8(6) . . ?
F36 C32 C16 111.4(5) . . ?
O4 C34 C25 108.8(10) . . ?
O4 C34 C15 116.0(12) . . ?
O4 C34 C31 105.1(10) . . ?
C25 C34 C31 105.5(10) . . ?
C15 C34 C25 111.4(11) . . ?
C15 C34 C31 109.3(10) . . ?
F22 C36 F24 108.6(6) . . ?
F22 C36 F26 108.6(6) . . ?
F22 C36 C12 111.2(5) . . ?
F24 C36 F26 106.8(5) . . ?
F24 C36 C12 110.0(6) . . ?
F26 C36 C12 111.5(6) . . ?
F8 C38 F14 107.3(4) . . ?
F8 C38 F16 107.5(3) . . ?
F8 C38 C24 111.8(4) . . ?
F14 C38 F16 107.7(4) . . ?
F14 C38 C24 109.9(3) . . ?
F16 C38 C24 112.4(4) . . ?
C10 C40 H40A 109.5 . . ?
C10 C40 H40B 109.5 . . ?
C10 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F6 C42 F12 104.4(13) . . ?
F6 C42 F32 106.6(13) . . ?
F6 C42 C12 113.8(8) . . ?
F12 C42 C12 111.5(13) . . ?
F32 C42 F12 109.7(8) . . ?
F32 C42 C12 110.6(12) . . ?
F10 C44 F46 105.3(5) . . ?
F10 C44 C16 111.5(7) . . ?
F30 C44 F10 107.3(6) . . ?
F30 C44 F46 107.3(7) . . ?
F30 C44 C16 112.3(5) . . ?
F46 C44 C16 112.7(6) . . ?
F4 C46 C12 109.6(6) . . ?
F38 C46 F4 107.4(7) . . ?
F38 C46 C12 110.5(5) . . ?
F42 C46 F4 107.8(5) . . ?
F42 C46 F38 108.5(7) . . ?
F42 C46 C12 113.0(6) . . ?
F40 C48 F44 107.7(7) . . ?
F40 C48 F29 108.6(7) . . ?
F40 C48 C16 112.5(7) . . ?
F44 C48 C16 109.7(7) . . ?
F29 C48 F44 105.8(7) . . ?
F29 C48 C16 112.2(7) . . ?
C22 C50 Fe2 70.2(2) . . ?
C22 C50 C35 125.7(6) . . ?
C13 C50 Fe2 70.9(3) . . ?
C13 C50 C22 108.5(4) . . ?
C13 C50 C35 125.7(6) . . ?
C35 C50 Fe2 126.6(3) . . ?
F28 C25 F50 106.6(6) . . ?
F28 C25 C34 108.4(7) . . ?
F50 C25 C34 113.7(9) . . ?
F2 C25 F28 108.8(7) . . ?
F2 C25 F50 106.6(7) . . ?
F2 C25 C34 112.5(8) . . ?
C26 C13 Fe2 69.8(2) . . ?
C26 C13 C17 125.6(7) . . ?
C50 C13 Fe2 70.0(3) . . ?
C50 C13 C26 108.2(4) . . ?
C50 C13 C17 126.1(7) . . ?
C17 C13 Fe2 127.2(3) . . ?
F48 C27 F7 107.9(5) . . ?
F48 C27 F31 107.7(4) . . ?
F48 C27 C24 111.6(4) . . ?
F7 C27 F31 107.2(5) . . ?
F7 C27 C24 110.3(4) . . ?
F31 C27 C24 111.9(5) . . ?
F52 C7 F15 107.3(4) . . ?
F52 C7 C24 111.6(4) . . ?
F55 C7 F52 106.9(5) . . ?
F55 C7 F15 107.1(5) . . ?
F55 C7 C24 111.5(4) . . ?
F15 C7 C24 112.0(4) . . ?
C8 C29 H29A 109.5 . . ?
C8 C29 H29B 109.5 . . ?
C8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F18 C15 C34 110.0(10) . . ?
F33 C15 F18 107.1(8) . . ?
F33 C15 C34 110.4(9) . . ?
F35 C15 F18 106.6(9) . . ?
F35 C15 F33 108.2(7) . . ?
F35 C15 C34 114.2(8) . . ?
F34 C31 C34 110.9(10) . . ?
F54 C31 F34 106.7(11) . . ?
F54 C31 F17 109.0(9) . . ?
F54 C31 C34 108.8(9) . . ?
F17 C31 F34 108.3(9) . . ?
F17 C31 C34 112.9(11) . . ?
C22 C2 H2A 109.5 . . ?
C22 C2 H2B 109.5 . . ?
C22 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C50 C35 H35A 109.5 . . ?
C50 C35 H35B 109.5 . . ?
C50 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C9 C41 120.0 . . ?
F9 C9 C37 112.3(16) . . ?
F9 C9 C41 127.7(16) . . ?
C9 C37 C19 120.0 . . ?
F37 C37 C9 120.1(17) . . ?
F37 C37 C19 119.9(17) . . ?
C37 C19 H19 120.0 . . ?
C39 C19 C37 120.0 . . ?
C39 C19 H19 120.0 . . ?
C19 C39 H39 120.0 . . ?
C19 C39 C5 120.0 . . ?
C5 C39 H39 120.0 . . ?
C39 C5 H5 120.0 . . ?
C39 C5 C41 120.0 . . ?
C41 C5 H5 120.0 . . ?
C9 C41 H41 120.0 . . ?
C5 C41 C9 120.0 . . ?
C5 C41 H41 120.0 . . ?
C21 O2 Al1 144.1(14) . . ?
O2 C21 C43 102.1(19) . . ?
O2 C21 C11 116(4) . . ?
O2 C21 C45 111(2) . . ?
C11 C21 C43 109(3) . . ?
C11 C21 C45 115(5) . . ?
C45 C21 C43 102(2) . . ?
F41 C43 F43 105(3) . . ?
F41 C43 C21 111(2) . . ?
F21 C43 F41 114(3) . . ?
F21 C43 F43 110(3) . . ?
F21 C43 C21 110(3) . . ?
F43 C43 C21 108(2) . . ?
F39 C11 F11 109(6) . . ?
F39 C11 C21 114(5) . . ?
F5 C11 F39 123(7) . . ?
F5 C11 F11 92(4) . . ?
F5 C11 C21 108(7) . . ?
F11 C11 C21 106(6) . . ?
F19 C45 F45 104(3) . . ?
F19 C45 F23 117(3) . . ?
F19 C45 C21 115(3) . . ?
F45 C45 C21 102(2) . . ?
F23 C45 F45 105(3) . . ?
F23 C45 C21 111(3) . . ?
C47 C23 C3 113(3) . . ?
C49 C23 C47 97(3) . . ?
C49 C23 C3 115(3) . . ?
O5 C23 C47 108(2) . . ?
O5 C23 C3 116(3) . . ?
O5 C23 C49 107(3) . . ?
F3 C47 F1 102(2) . . ?
F3 C47 C23 120(3) . . ?
F25 C47 F1 94(2) . . ?
F25 C47 F3 110(2) . . ?
F25 C47 C23 118(2) . . ?
C23 C47 F1 109(2) . . ?
F47 C3 C23 106(4) . . ?
F49 C3 F47 107(3) . . ?
F49 C3 C23 105(3) . . ?
F53 C3 F47 111(3) . . ?
F53 C3 F49 118(4) . . ?
F53 C3 C23 110(3) . . ?
F51 C49 F27 106(4) . . ?
F51 C49 C23 109(4) . . ?
F13 C49 F51 109(3) . . ?
F13 C49 F27 105(4) . . ?
F13 C49 C23 117(4) . . ?
F27 C49 C23 109(3) . . ?
C23 O5 Al1 154(2) . . ?
O4 C34A C25A 115(4) . . ?
O4 C34A C15A 89(4) . . ?
C25A C34A C15A 94(4) . . ?
C31A C34A O4 113(6) . . ?
C31A C34A C25A 128(6) . . ?
C31A C34A C15A 104(6) . . ?
F28A C25A C34A 120(4) . . ?
F50A C25A F28A 113(3) . . ?
F50A C25A C34A 97(4) . . ?
F2A C25A F28A 104(3) . . ?
F2A C25A F50A 107(3) . . ?
F2A C25A C34A 115(4) . . ?
F18A C15A F33A 107(4) . . ?
F18A C15A F35A 110(4) . . ?
F18A C15A C34A 116(5) . . ?
F33A C15A F35A 108(4) . . ?
F33A C15A C34A 111(4) . . ?
F35A C15A C34A 105(3) . . ?
F34A C31A F17A 101(3) . . ?
F54A C31A F34A 109(5) . . ?
F54A C31A F17A 102(4) . . ?
C34A C31A F34A 106(6) . . ?
C34A C31A F54A 127(5) . . ?
C34A C31A F17A 110(6) . . ?
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 P6 2.3689(11) . ?
Fe1 P8 2.3660(11) . ?
Fe1 P7 2.3563(12) . ?
Fe1 P2 2.3556(13) . ?
Fe1 P9 2.3515(12) . ?
Fe1 C1 2.090(3) . ?
Fe1 C4 2.101(3) . ?
Fe1 C6 2.093(4) . ?
Fe1 C10 2.102(4) . ?
Fe1 C14 2.096(4) . ?
Fe2 P1 2.3668(11) . ?
Fe2 P4 2.3638(11) . ?
Fe2 P10 2.3522(12) . ?
Fe2 P5 2.3660(12) . ?
Fe2 P3 2.3602(12) . ?
Fe2 C8 2.091(4) . ?
Fe2 C22 2.086(4) . ?
Fe2 C26 2.087(4) . ?
Fe2 C50 2.087(4) . ?
Fe2 C13 2.099(4) . ?
Co1 P1 2.5457(11) . ?
Co1 P4 2.5345(11) . ?
Co1 P6 2.5352(12) . ?
Co1 P8 2.5410(12) . ?
Co1 P10 2.5267(12) . ?
Co1 P5 2.5407(12) . ?
Co1 P3 2.5362(12) . ?
Co1 P7 2.5179(13) . ?
Co1 P2 2.5218(13) . ?
Co1 P9 2.5158(13) . ?
Al1 O1 1.717(3) . ?
Al1 O4 1.714(3) . ?
Al1 O6 1.744(4) . ?
Al1 O3 1.701(4) . ?
Al1 O2 1.664(14) . ?
Al1 O5 1.769(17) . ?
P1 P4 2.1253(14) . ?
P1 P5 2.1281(16) . ?
P4 P10 2.1258(16) . ?
P6 P8 2.1116(16) . ?
P6 P7 2.1233(19) . ?
P8 P2 2.1162(19) . ?
P10 P3 2.141(2) . ?
P5 P3 2.139(2) . ?
P7 P9 2.128(3) . ?
P2 P9 2.134(3) . ?
F1 C32 1.277(6) . ?
F1 C47 1.60(4) . ?
F4 C46 1.340(12) . ?
O1 C24 1.349(4) . ?
F6 C42 1.336(18) . ?
O4 C34 1.331(16) . ?
O4 C34A 1.41(7) . ?
F8 C38 1.322(5) . ?
F10 C44 1.333(10) . ?
F12 C42 1.36(2) . ?
F14 C38 1.324(5) . ?
F16 C38 1.336(5) . ?
F18 C15 1.37(2) . ?
F20 C32 1.329(7) . ?
F22 C36 1.309(8) . ?
F24 C36 1.335(8) . ?
F26 C36 1.344(8) . ?
O6 C12 1.349(7) . ?
F28 C25 1.324(10) . ?
F30 C44 1.328(9) . ?
F32 C42 1.346(16) . ?
F34 C31 1.345(14) . ?
F36 C32 1.346(7) . ?
F38 C46 1.326(9) . ?
F40 C48 1.305(12) . ?
F42 C46 1.321(8) . ?
F44 C48 1.344(10) . ?
O3 C16 1.359(6) . ?
F46 C44 1.352(9) . ?
F48 C27 1.315(6) . ?
F50 C25 1.326(10) . ?
F52 C7 1.327(6) . ?
F54 C31 1.316(16) . ?
F55 C7 1.309(7) . ?
F7 C27 1.323(7) . ?
F29 C48 1.342(9) . ?
F15 C7 1.345(6) . ?
C1 C4 1.427(5) . ?
C1 C6 1.431(5) . ?
C1 C18 1.494(5) . ?
F31 C27 1.335(6) . ?
F2 C25 1.314(9) . ?
F33 C15 1.332(11) . ?
C4 C10 1.435(5) . ?
C4 C20 1.496(5) . ?
C6 C14 1.427(5) . ?
C6 C28 1.494(5) . ?
F17 C31 1.321(11) . ?
C8 C22 1.424(6) . ?
C8 C26 1.420(6) . ?
C8 C29 1.480(6) . ?
C10 C14 1.428(5) . ?
C10 C40 1.491(5) . ?
C12 C36 1.563(10) . ?
C12 C42 1.552(14) . ?
C12 C46 1.556(10) . ?
C14 C30 1.497(5) . ?
C16 C32 1.556(7) . ?
C16 C44 1.555(7) . ?
C16 C48 1.534(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C50 1.411(7) . ?
C22 C2 1.494(6) . ?
C24 C38 1.537(6) . ?
C24 C27 1.557(6) . ?
C24 C7 1.546(6) . ?
C26 C13 1.413(7) . ?
C26 C33 1.499(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
F35 C15 1.327(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 C25 1.570(18) . ?
C34 C15 1.48(2) . ?
C34 C31 1.634(15) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C50 C13 1.401(8) . ?
C50 C35 1.503(7) . ?
C13 C17 1.499(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C9 C37 1.3900 . ?
C9 C41 1.3900 . ?
C9 F9 1.256(17) . ?
C37 C19 1.3900 . ?
C37 F37 1.311(16) . ?
C19 H19 0.9500 . ?
C19 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C41 1.3900 . ?
C41 H41 0.9500 . ?
F19 C45 1.27(6) . ?
F39 C11 1.33(9) . ?
F5 C11 1.14(10) . ?
F41 C43 1.34(3) . ?
F21 C43 1.32(4) . ?
F43 C43 1.38(4) . ?
O2 C21 1.37(3) . ?
F11 C11 1.35(7) . ?
F45 C45 1.41(4) . ?
F23 C45 1.35(4) . ?
C21 C43 1.61(4) . ?
C21 C11 1.45(6) . ?
C21 C45 1.56(5) . ?
F47 C3 1.35(6) . ?
F3 C47 1.331(19) . ?
F49 C3 1.29(5) . ?
F25 C47 1.300(19) . ?
F51 C49 1.33(6) . ?
F13 C49 1.31(5) . ?
F53 C3 1.26(5) . ?
F27 C49 1.40(5) . ?
C23 C47 1.540(16) . ?
C23 C3 1.543(16) . ?
C23 C49 1.540(16) . ?
C23 O5 1.355(18) . ?
F18A C15A 1.17(8) . ?
F28A C25A 1.31(5) . ?
F34A C31A 1.30(6) . ?
F50A C25A 1.31(5) . ?
F54A C31A 1.29(7) . ?
F2A C25A 1.30(4) . ?
F33A C15A 1.26(5) . ?
F17A C31A 1.43(5) . ?
F35A C15A 1.35(4) . ?
C34A C25A 1.58(8) . ?
C34A C15A 1.91(9) . ?
C34A C31A 1.21(8) . ?
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 C4 C10 59.9(2) . . . . ?
Fe1 C1 C4 C20 -123.4(4) . . . . ?
Fe1 C1 C6 C14 -60.1(2) . . . . ?
Fe1 C1 C6 C28 123.5(3) . . . . ?
Fe1 C4 C10 C14 59.9(2) . . . . ?
Fe1 C4 C10 C40 -124.2(4) . . . . ?
Fe1 C6 C14 C10 -60.3(2) . . . . ?
Fe1 C6 C14 C30 123.8(4) . . . . ?
Fe1 C10 C14 C6 60.0(2) . . . . ?
Fe1 C10 C14 C30 -124.0(4) . . . . ?
Fe2 C8 C22 C50 60.5(3) . . . . ?
Fe2 C8 C22 C2 -121.8(4) . . . . ?
Fe2 C8 C26 C13 -61.0(3) . . . . ?
Fe2 C8 C26 C33 122.1(4) . . . . ?
Fe2 C22 C50 C13 60.9(3) . . . . ?
Fe2 C22 C50 C35 -121.5(5) . . . . ?
Fe2 C26 C13 C50 -59.6(3) . . . . ?
Fe2 C26 C13 C17 122.0(5) . . . . ?
Fe2 C50 C13 C26 59.5(3) . . . . ?
Fe2 C50 C13 C17 -122.1(5) . . . . ?
Al1 O1 C24 C38 -2.0(7) . . . . ?
Al1 O1 C24 C27 119.7(5) . . . . ?
Al1 O1 C24 C7 -122.8(5) . . . . ?
Al1 O4 C34 C25 -57.8(18) . . . . ?
Al1 O4 C34 C15 68.8(18) . . . . ?
Al1 O4 C34 C31 -170.4(6) . . . . ?
Al1 O4 C34A C25A -28(12) . . . . ?
Al1 O4 C34A C15A 66(9) . . . . ?
Al1 O4 C34A C31A 172(3) . . . . ?
Al1 O6 C12 C36 81.4(8) . . . . ?
Al1 O6 C12 C42 -39.5(12) . . . . ?
Al1 O6 C12 C46 -159.9(6) . . . . ?
Al1 O3 C16 C32 -48.1(11) . . . . ?
Al1 O3 C16 C44 -166.1(6) . . . . ?
Al1 O3 C16 C48 77.1(10) . . . . ?
Al1 O2 C21 C43 173(2) . . . . ?
Al1 O2 C21 C11 55(5) . . . . ?
Al1 O2 C21 C45 -79(3) . . . . ?
O1 Al1 O4 C34 -23.0(15) . . . . ?
O1 Al1 O4 C34A -29(9) . . . . ?
O1 Al1 O6 C12 -164.0(7) . . . . ?
O1 Al1 O3 C16 -87.7(8) . . . . ?
O1 Al1 O2 C21 114(2) . . . . ?
O1 Al1 O5 C23 160(4) . . . . ?
O1 C24 C38 F8 -75.2(4) . . . . ?
O1 C24 C38 F14 43.9(5) . . . . ?
O1 C24 C38 F16 163.7(3) . . . . ?
O1 C24 C27 F48 44.6(6) . . . . ?
O1 C24 C27 F7 -75.3(5) . . . . ?
O1 C24 C27 F31 165.5(4) . . . . ?
O1 C24 C7 F52 -70.0(5) . . . . ?
O1 C24 C7 F55 49.5(5) . . . . ?
O1 C24 C7 F15 169.6(4) . . . . ?
O4 Al1 O1 C24 167.5(5) . . . . ?
O4 Al1 O6 C12 79.7(8) . . . . ?
O4 Al1 O3 C16 34.7(8) . . . . ?
O4 Al1 O2 C21 -20(3) . . . . ?
O4 Al1 O5 C23 -89(4) . . . . ?
O4 C34 C25 F28 49.0(11) . . . . ?
O4 C34 C25 F50 -69.3(10) . . . . ?
O4 C34 C25 F2 169.4(8) . . . . ?
O4 C34 C15 F18 -78.2(12) . . . . ?
O4 C34 C15 F33 39.8(12) . . . . ?
O4 C34 C15 F35 161.9(8) . . . . ?
O4 C34 C31 F34 42.4(14) . . . . ?
O4 C34 C31 F54 -74.6(14) . . . . ?
O4 C34 C31 F17 164.2(10) . . . . ?
O4 C34A C25A F28A 25(7) . . . . ?
O4 C34A C25A F50A -96(5) . . . . ?
O4 C34A C25A F2A 151(4) . . . . ?
O4 C34A C31A F34A 73(7) . . . . ?
O4 C34A C31A F54A -56(9) . . . . ?
O4 C34A C31A F17A -179(4) . . . . ?
O6 Al1 O1 C24 50.2(6) . . . . ?
O6 Al1 O4 C34 92.0(15) . . . . ?
O6 Al1 O3 C16 154.4(8) . . . . ?
O6 C12 C36 F22 41.8(7) . . . . ?
O6 C12 C36 F24 -78.6(6) . . . . ?
O6 C12 C36 F26 163.1(5) . . . . ?
O6 C12 C42 F6 164.5(11) . . . . ?
O6 C12 C42 F12 46.7(11) . . . . ?
O6 C12 C42 F32 -75.6(14) . . . . ?
O6 C12 C46 F4 -72.4(6) . . . . ?
O6 C12 C46 F38 45.7(7) . . . . ?
O6 C12 C46 F42 167.4(5) . . . . ?
O3 Al1 O1 C24 -69.0(6) . . . . ?
O3 Al1 O4 C34 -149.2(15) . . . . ?
O3 Al1 O6 C12 -40.5(8) . . . . ?
O3 C16 C32 F1 -39.9(8) . . . . ?
O3 C16 C32 F20 80.4(7) . . . . ?
O3 C16 C32 F36 -162.8(6) . . . . ?
O3 C16 C44 F10 74.0(6) . . . . ?
O3 C16 C44 F30 -46.5(8) . . . . ?
O3 C16 C44 F46 -167.8(5) . . . . ?
O3 C16 C48 F40 68.6(8) . . . . ?
O3 C16 C48 F44 -51.2(9) . . . . ?
O3 C16 C48 F29 -168.5(7) . . . . ?
C1 C4 C10 Fe1 -59.7(2) . . . . ?
C1 C4 C10 C14 0.2(4) . . . . ?
C1 C4 C10 C40 176.1(3) . . . . ?
C1 C6 C14 Fe1 59.9(2) . . . . ?
C1 C6 C14 C10 -0.3(4) . . . . ?
C1 C6 C14 C30 -176.3(3) . . . . ?
C4 C1 C6 Fe1 60.6(2) . . . . ?
C4 C1 C6 C14 0.5(4) . . . . ?
C4 C1 C6 C28 -176.0(3) . . . . ?
C4 C10 C14 Fe1 -60.0(2) . . . . ?
C4 C10 C14 C6 0.1(4) . . . . ?
C4 C10 C14 C30 176.0(3) . . . . ?
C6 C1 C4 Fe1 -60.3(2) . . . . ?
C6 C1 C4 C10 -0.4(4) . . . . ?
C6 C1 C4 C20 176.3(3) . . . . ?
C8 C22 C50 Fe2 -60.5(3) . . . . ?
C8 C22 C50 C13 0.3(5) . . . . ?
C8 C22 C50 C35 178.0(4) . . . . ?
C8 C26 C13 Fe2 60.7(3) . . . . ?
C8 C26 C13 C50 1.0(5) . . . . ?
C8 C26 C13 C17 -177.3(4) . . . . ?
C18 C1 C4 Fe1 123.8(4) . . . . ?
C18 C1 C4 C10 -176.3(3) . . . . ?
C18 C1 C4 C20 0.4(6) . . . . ?
C18 C1 C6 Fe1 -123.5(4) . . . . ?
C18 C1 C6 C14 176.4(3) . . . . ?
C18 C1 C6 C28 0.0(6) . . . . ?
C20 C4 C10 Fe1 123.6(4) . . . . ?
C20 C4 C10 C14 -176.6(3) . . . . ?
C20 C4 C10 C40 -0.7(6) . . . . ?
C22 C8 C26 Fe2 60.2(3) . . . . ?
C22 C8 C26 C13 -0.8(4) . . . . ?
C22 C8 C26 C33 -177.8(4) . . . . ?
C22 C50 C13 Fe2 -60.4(3) . . . . ?
C22 C50 C13 C26 -0.9(5) . . . . ?
C22 C50 C13 C17 177.5(4) . . . . ?
C26 C8 C22 Fe2 -60.2(3) . . . . ?
C26 C8 C22 C50 0.3(4) . . . . ?
C26 C8 C22 C2 178.0(4) . . . . ?
C28 C6 C14 Fe1 -123.8(4) . . . . ?
C28 C6 C14 C10 176.0(3) . . . . ?
C28 C6 C14 C30 0.1(6) . . . . ?
C32 C16 C44 F10 -45.1(7) . . . . ?
C32 C16 C44 F30 -165.6(6) . . . . ?
C32 C16 C44 F46 73.1(8) . . . . ?
C32 C16 C48 F40 -167.2(6) . . . . ?
C32 C16 C48 F44 72.9(7) . . . . ?
C32 C16 C48 F29 -44.4(9) . . . . ?
C36 C12 C42 F6 42.7(16) . . . . ?
C36 C12 C42 F12 -75.1(10) . . . . ?
C36 C12 C42 F32 162.7(9) . . . . ?
C36 C12 C46 F4 47.3(7) . . . . ?
C36 C12 C46 F38 165.4(6) . . . . ?
C36 C12 C46 F42 -72.9(7) . . . . ?
C38 C24 C27 F48 167.3(4) . . . . ?
C38 C24 C27 F7 47.4(5) . . . . ?
C38 C24 C27 F31 -71.9(6) . . . . ?
C38 C24 C7 F52 167.5(4) . . . . ?
C38 C24 C7 F55 -73.0(5) . . . . ?
C38 C24 C7 F15 47.1(6) . . . . ?
C40 C10 C14 Fe1 124.2(4) . . . . ?
C40 C10 C14 C6 -175.8(3) . . . . ?
C40 C10 C14 C30 0.1(6) . . . . ?
C42 C12 C36 F22 164.4(9) . . . . ?
C42 C12 C36 F24 44.0(10) . . . . ?
C42 C12 C36 F26 -74.3(10) . . . . ?
C42 C12 C46 F4 165.8(7) . . . . ?
C42 C12 C46 F38 -76.1(8) . . . . ?
C42 C12 C46 F42 45.6(9) . . . . ?
C44 C16 C32 F1 75.9(7) . . . . ?
C44 C16 C32 F20 -163.8(6) . . . . ?
C44 C16 C32 F36 -47.0(8) . . . . ?
C44 C16 C48 F40 -46.3(8) . . . . ?
C44 C16 C48 F44 -166.2(6) . . . . ?
C44 C16 C48 F29 76.5(9) . . . . ?
C46 C12 C36 F22 -76.6(7) . . . . ?
C46 C12 C36 F24 163.0(5) . . . . ?
C46 C12 C36 F26 44.7(7) . . . . ?
C46 C12 C42 F6 -75.8(14) . . . . ?
C46 C12 C42 F12 166.4(8) . . . . ?
C46 C12 C42 F32 44.1(13) . . . . ?
C48 C16 C32 F1 -163.7(5) . . . . ?
C48 C16 C32 F20 -43.3(7) . . . . ?
C48 C16 C32 F36 73.5(7) . . . . ?
C48 C16 C44 F10 -168.1(6) . . . . ?
C48 C16 C44 F30 71.4(8) . . . . ?
C48 C16 C44 F46 -49.9(7) . . . . ?
C25 C34 C15 F18 47.0(11) . . . . ?
C25 C34 C15 F33 165.1(8) . . . . ?
C25 C34 C15 F35 -72.8(11) . . . . ?
C25 C34 C31 F34 -72.5(13) . . . . ?
C25 C34 C31 F54 170.5(10) . . . . ?
C25 C34 C31 F17 49.3(13) . . . . ?
C27 C24 C38 F8 164.6(4) . . . . ?
C27 C24 C38 F14 -76.4(4) . . . . ?
C27 C24 C38 F16 43.5(5) . . . . ?
C27 C24 C7 F52 46.9(5) . . . . ?
C27 C24 C7 F55 166.5(4) . . . . ?
C27 C24 C7 F15 -73.5(6) . . . . ?
C7 C24 C38 F8 45.1(5) . . . . ?
C7 C24 C38 F14 164.2(4) . . . . ?
C7 C24 C38 F16 -75.9(5) . . . . ?
C7 C24 C27 F48 -72.8(5) . . . . ?
C7 C24 C27 F7 167.3(4) . . . . ?
C7 C24 C27 F31 48.0(6) . . . . ?
C29 C8 C22 Fe2 122.9(4) . . . . ?
C29 C8 C22 C50 -176.6(4) . . . . ?
C29 C8 C22 C2 1.1(6) . . . . ?
C29 C8 C26 Fe2 -123.0(4) . . . . ?
C29 C8 C26 C13 176.0(4) . . . . ?
C29 C8 C26 C33 -1.0(7) . . . . ?
C15 C34 C25 F28 -80.2(10) . . . . ?
C15 C34 C25 F50 161.5(8) . . . . ?
C15 C34 C25 F2 40.2(11) . . . . ?
C15 C34 C31 F34 167.6(10) . . . . ?
C15 C34 C31 F54 50.6(15) . . . . ?
C15 C34 C31 F17 -70.6(13) . . . . ?
C31 C34 C25 F28 161.3(9) . . . . ?
C31 C34 C25 F50 43.0(12) . . . . ?
C31 C34 C25 F2 -78.3(13) . . . . ?
C31 C34 C15 F18 163.2(9) . . . . ?
C31 C34 C15 F33 -78.8(12) . . . . ?
C31 C34 C15 F35 43.3(14) . . . . ?
C2 C22 C50 Fe2 121.8(4) . . . . ?
C2 C22 C50 C13 -177.3(4) . . . . ?
C2 C22 C50 C35 0.3(7) . . . . ?
C33 C26 C13 Fe2 -122.4(4) . . . . ?
C33 C26 C13 C50 178.0(4) . . . . ?
C33 C26 C13 C17 -0.4(7) . . . . ?
C35 C50 C13 Fe2 121.9(5) . . . . ?
C35 C50 C13 C26 -178.5(4) . . . . ?
C35 C50 C13 C17 -0.1(7) . . . . ?
C9 C37 C19 C39 0.0 . . . . ?
C37 C9 C41 C5 0.0 . . . . ?
C37 C19 C39 C5 0.0 . . . . ?
C19 C39 C5 C41 0.0 . . . . ?
C39 C5 C41 C9 0.0 . . . . ?
C41 C9 C37 C19 0.0 . . . . ?
C41 C9 C37 F37 -179(2) . . . . ?
F9 C9 C37 C19 179(2) . . . . ?
F9 C9 C37 F37 -0.4(11) . . . . ?
F9 C9 C41 C5 -179(2) . . . . ?
F37 C37 C19 C39 179(2) . . . . ?
O2 Al1 O1 C24 29.9(9) . . . . ?
O2 Al1 O4 C34A 110(9) . . . . ?
O2 Al1 O5 C23 35(5) . . . . ?
O2 C21 C43 F41 48(3) . . . . ?
O2 C21 C43 F21 -79(3) . . . . ?
O2 C21 C43 F43 162(2) . . . . ?
O2 C21 C11 F39 157(5) . . . . ?
O2 C21 C11 F5 15(7) . . . . ?
O2 C21 C11 F11 -82(7) . . . . ?
O2 C21 C45 F19 -59(3) . . . . ?
O2 C21 C45 F45 53(3) . . . . ?
O2 C21 C45 F23 164(2) . . . . ?
C43 C21 C11 F39 42(8) . . . . ?
C43 C21 C11 F5 -99(5) . . . . ?
C43 C21 C11 F11 163(5) . . . . ?
C43 C21 C45 F19 49(3) . . . . ?
C43 C21 C45 F45 161(3) . . . . ?
C43 C21 C45 F23 -88(3) . . . . ?
C11 C21 C43 F41 171(5) . . . . ?
C11 C21 C43 F21 44(5) . . . . ?
C11 C21 C43 F43 -75(5) . . . . ?
C11 C21 C45 F19 167(4) . . . . ?
C11 C21 C45 F45 -82(4) . . . . ?
C11 C21 C45 F23 30(5) . . . . ?
C45 C21 C43 F41 -67(3) . . . . ?
C45 C21 C43 F21 166(3) . . . . ?
C45 C21 C43 F43 46(3) . . . . ?
C45 C21 C11 F39 -71(7) . . . . ?
C45 C21 C11 F5 147(5) . . . . ?
C45 C21 C11 F11 50(7) . . . . ?
C47 C23 C3 F47 -47(4) . . . . ?
C47 C23 C3 F49 -160(3) . . . . ?
C47 C23 C3 F53 72(4) . . . . ?
C47 C23 C49 F51 -158(3) . . . . ?
C47 C23 C49 F13 77(4) . . . . ?
C47 C23 C49 F27 -43(4) . . . . ?
C47 C23 O5 Al1 76(5) . . . . ?
C3 C23 C47 F1 76(3) . . . . ?
C3 C23 C47 F3 -167(3) . . . . ?
C3 C23 C47 F25 -30(4) . . . . ?
C3 C23 C49 F51 -39(4) . . . . ?
C3 C23 C49 F13 -164(4) . . . . ?
C3 C23 C49 F27 76(4) . . . . ?
C3 C23 O5 Al1 -52(6) . . . . ?
C49 C23 C47 F1 -163(2) . . . . ?
C49 C23 C47 F3 -46(4) . . . . ?
C49 C23 C47 F25 91(4) . . . . ?
C49 C23 C3 F47 -157(3) . . . . ?
C49 C23 C3 F49 90(4) . . . . ?
C49 C23 C3 F53 -37(5) . . . . ?
C49 C23 O5 Al1 179(4) . . . . ?
O5 Al1 O1 C24 -86.4(8) . . . . ?
O5 Al1 O4 C34A -133(9) . . . . ?
O5 Al1 O2 C21 -134(3) . . . . ?
O5 C23 C47 F1 -53(3) . . . . ?
O5 C23 C47 F3 64(4) . . . . ?
O5 C23 C47 F25 -159(3) . . . . ?
O5 C23 C3 F47 78(4) . . . . ?
O5 C23 C3 F49 -34(5) . . . . ?
O5 C23 C3 F53 -162(3) . . . . ?
O5 C23 C49 F51 90(4) . . . . ?
O5 C23 C49 F13 -35(5) . . . . ?
O5 C23 C49 F27 -154(3) . . . . ?
C25A C34A C31A F34A -84(9) . . . . ?
C25A C34A C31A F54A 147(6) . . . . ?
C25A C34A C31A F17A 24(10) . . . . ?
C15A C34A C25A F28A -66(5) . . . . ?
C15A C34A C25A F50A 172(3) . . . . ?
C15A C34A C25A F2A 59(4) . . . . ?
C15A C34A C31A F34A 168(4) . . . . ?
C15A C34A C31A F54A 40(8) . . . . ?
C15A C34A C31A F17A -84(5) . . . . ?
C31A C34A C25A F28A -179(7) . . . . ?
C31A C34A C25A F50A 60(9) . . . . ?
C31A C34A C25A F2A -53(10) . . . . ?
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
-0.4792 9.4834 -10.9726 -0.0625 -0.2601 -0.9636
5.6903 0.2351 -8.8739 0.1709 0.7130 -0.6800
-1.0000 2.0000 -1.0000 -0.0389 -0.1687 -0.1027
-0.4362 -8.7593 11.4605 0.0311 0.1294 0.9911
-4.8924 -2.3112 10.2307 -0.1363 -0.5686 0.8112
-6.6592 5.8192 2.8690 -0.2308 -0.9627 0.1412
4.0087 -10.4826 6.8805 0.1743 0.7264 0.6648
2.0000 -2.0000 -1.0000 0.0862 0.2902 -0.0461
-0.0000 -1.0000 0.0000 0.0478 0.0094 0.0228
0.0000 1.0000 -0.0000 -0.0478 -0.0094 -0.0228
1.2672 -7.8333 -11.7522 0.7535 0.1399 -0.6424
1.2879 8.7542 -11.4289 -0.0507 -0.0094 -0.9987
-0.8362 14.5835 8.0447 -0.9570 -0.1777 0.2292
-1.4028 2.6503 12.8237 -0.5399 -0.1003 0.8357
3.0498 -14.7698 4.8651 0.4700 0.6128 0.6353
1.0000 -2.0000 -1.0000 0.1082 0.1497 -0.0346
4.1132 -1.4370 -11.3381 0.3709 0.4838 -0.7928
-1.0000 1.0000 2.0000 -0.0950 -0.1309 0.1260
-1.0000 0.0000 -1.0000 0.0567 -0.1500 -0.0571
-6.7768 -4.7351 -0.0286 0.3764 -0.9079 0.1843
5.9850 7.5767 -5.6833 -0.2969 0.7160 -0.6319
4.2417 -2.5274 9.2513 -0.2931 0.7072 0.6434
-4.2964 2.4421 -9.1725 0.2956 -0.7134 -0.6354
3.3059 5.1223 10.1214 -0.6681 0.5124 0.5395
-3.1873 -4.7179 -10.3525 0.6542 -0.5017 -0.5660
4.4018 13.5475 -4.6272 -0.5839 0.4477 -0.6772
1.3977 14.5947 7.2781 -0.9802 0.1288 0.1505
-1.0000 2.0000 1.0000 -0.1082 -0.1497 0.0346
