#------------------------------------------------------------------------------
#$Date: 2021-09-15 01:13:14 +0300 (Wed, 15 Sep 2021) $
#$Revision: 269134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564639.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_1564639
loop_
_publ_author_name
'Riesinger, Christoph'
'Balázs, Gábor'
'Seidl, Michael'
'Scheer, Manfred'
_publ_section_title
;
 Substituted aromatic pentaphosphole ligands -- a journey across the
 p-block
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04296C
_journal_year                    2021
_chemical_formula_moiety
'C22 H37 As0.96 Fe0.96 P4.8, Al C16 F36 O4, 0.04(As Fe P5), 0.5[C7H8]'
_chemical_formula_sum            'C41.5 H41 Al As F36 Fe O4 P5'
_chemical_formula_weight         1600.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-18
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-13 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.8980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.0092(2)
_cell_length_b                   21.7375(2)
_cell_length_c                   10.53850(10)
_cell_measurement_reflns_used    38845
_cell_measurement_temperature    123.15(1)
_cell_measurement_theta_max      66.8470
_cell_measurement_theta_min      3.9860
_cell_volume                     5866.28(10)
_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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123.15(1)
_diffrn_detector_area_resol_mean 8.4094
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -46.00   0.50    3.00    --  -43.66 103.00 -48.00   50
  2  ω     10.00  35.00   0.50    3.00    --   43.66-103.00-150.00   50
  3  ω     20.00  45.00   0.50   12.00    --   86.50-103.00-150.00   50
  4  ω     96.00 121.00   0.50   12.00    --   86.50 103.00 -48.00   50
  5  ω   -161.00-136.00   0.50   12.00    --  -90.00-103.00-150.00   50
  6  ω    -83.00 -58.00   0.50   12.00    --  -90.00 103.00 -48.00   50
  7  ω     39.00 115.00   0.50    3.00    --   43.66  37.00 -30.00  152
  8  ω     14.00  86.00   0.50    3.00    --   43.66-125.00  60.00  144
  9  ω      7.00  76.00   0.50    3.00    --   43.66-125.00-180.00  138
 10  ω   -155.00-128.00   0.50   12.00    --  -90.00-125.00  30.00   54
 11  ω   -104.00 -29.00   0.50   12.00    --  -90.00 125.00-150.00  150
 12  ω   -154.00 -98.00   0.50   12.00    --  -90.00-125.00 -60.00  112
 13  ω    -63.00 -36.00   0.50   12.00    --  -90.00  77.00 -60.00   54
 14  ω   -157.00-102.00   0.50   12.00    --  -90.00-125.00-120.00  110
 15  ω   -161.00-105.00   0.50   12.00    --  -90.00 -94.00 -30.00  112
 16  ω   -146.00-110.00   0.50   12.00    --  -90.00-125.00   0.00   72
 17  ω   -161.00-130.00   0.50   12.00    --  -90.00-135.00 146.63   62
 18  ω   -148.00-121.00   0.50   12.00    --  -90.00-125.00  60.00   54
 19  ω   -104.00 -35.00   0.50   12.00    --  -90.00 125.00 -60.00  138
 20  ω   -117.00 -73.00   0.50   12.00    --  -90.00  61.00 -60.00   88
 21  ω    -48.00 -20.00   0.50   12.00    --  -90.00  61.00 -60.00   56
 22  ω   -113.00 -57.00   0.50   12.00    --  -90.00  47.00 -58.47  112
 23  ω   -160.00-122.00   0.50   12.00    --  -90.00 -49.00  51.59   76
 24  ω   -102.00 -71.00   0.50   12.00    --  -90.00 -49.00  51.59   62
 25  ω    -78.00 -18.00   0.50   12.00    --  -90.00  30.00 -90.00  120
 26  ω    -84.00 -57.00   0.50   12.00    --  -90.00 125.00   0.00   54
 27  ω   -158.00-109.00   0.50   12.00    --  -90.00 -30.00-180.00   98
 28  ω    -88.00 -63.00   0.50   12.00    --  -90.00 -30.00-180.00   50
 29  ω   -120.00 -86.00   0.50   12.00    --  -90.00  77.00 -60.00   68
 30  ω   -124.00 -99.00   0.50   12.00    --  -90.00-135.00 146.63   50
 31  ω    -79.00 -52.00   0.50   12.00    --  -90.00  45.00  60.00   54
 32  ω   -145.00-116.00   0.50   12.00    --  -90.00 -57.00-138.11   58
 33  ω   -142.00-115.00   0.50   12.00    --  -90.00-125.00-150.00   54
 34  ω   -163.00-116.00   0.50   12.00    --  -90.00 -77.00-120.00   94
 35  ω    -87.00 -62.00   0.50   12.00    --  -90.00 125.00 -90.00   50
 36  ω   -110.00 -83.00   0.50   12.00    --  -90.00  61.00  30.00   54
 37  ω   -132.00-105.00   0.50   12.00    --  -90.00 -61.00  60.00   54
 38  ω   -137.00-110.00   0.50   12.00    --  -90.00 -77.00 -30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            61278
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.906
_diffrn_reflns_theta_max         66.906
_diffrn_reflns_theta_min         4.007
_exptl_absorpt_coefficient_mu    5.578
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.246
_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            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       block
_exptl_crystal_F_000             3172
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.219
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         10404
_refine_ls_number_restraints     368
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0817P)²+9.2937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9640
_reflns_number_total             10404
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04296c2.cif
_cod_data_source_block           cr723_cua_abs
_cod_original_formula_sum        'C41.50 H41 Al As F36 Fe O4 P5'
_cod_database_code               1564639
_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   0.375
_shelx_estimated_absorpt_t_min   0.173
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All As(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17B-C18B \\sim C22B-C17B
 with sigma of 0.02
 P2B-P1B \\sim P5B-P1B \\sim P3B-P4B \\sim P3B-P2B \\sim P5B-P4B
 with sigma of 0.02
 P2B-P5B \\sim P2B-P4B \\sim P5B-P3B
 with sigma of 0.02
 C38A-C35A \\sim C38B-C35B \\sim C36A-C35A \\sim C36B-C35B \\sim C37A-C35A
\\sim C37B-C35B
 with sigma of 0.02
 C33B-C31 \\sim C33A-C31 \\sim C34B-C31 \\sim C34A-C31 \\sim C32B-C31 \\sim
C32A-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C30B \\sim C30A \\sim C27: within 1.9A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 1.9A
O1: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.7A
O4B \\sim O4A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C37B \\sim C37A \\sim C35B \\sim C35A \\sim C38B \\sim C38A \\sim C36B \\sim
C36A: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 1.9A
C23B \\sim C23A \\sim C25B \\sim C24A \\sim F1: within 1.9A with sigma of 0.01
and sigma for terminal atoms of 0.01 within 1.9A
C32A \\sim C32B \\sim C31 \\sim C34B \\sim C34A \\sim C33A \\sim C33B: within
1.9A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.9A
F17A \\sim F18A \\sim F16A \\sim C30A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
F18B \\sim F16B \\sim C30B \\sim F17B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
F21B \\sim C32B \\sim F19B \\sim F20B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
F22B \\sim F23B \\sim F24B \\sim C33B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
F9 \\sim C26 \\sim F7 \\sim F8: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 1.9A
F34B \\sim C38B \\sim F35B: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 1.9A
4. Others
 Fixed Sof: Fe1A(0.96) P1A(0.96) P2A(0.96) P5A(0.96) P4A(0.96) P3A(0.96)
 O2A(0.5) F20A(0.7) F32A(0.7) O3A(0.7) F33A(0.7) O4A(0.7) F25A(0.7) F23A(0.7)
 F30A(0.7) F21A(0.7) F29A(0.7) F35A(0.7) F19A(0.7) F16A(0.5) C35A(0.7)
 F22A(0.7) F6A(0.69) F5A(0.69) F3A(0.69) F26A(0.7) F31A(0.7) F18A(0.5)
 F4A(0.69) F34A(0.7) F17A(0.5) F24A(0.7) C17A(0.56) H17A(0.56) H20A(0.56)
 H20B(0.56) H20C(0.44) H20D(0.44) C25A(0.69) C37A(0.7) C32A(0.7) C23A(0.69)
 C30A(0.5) C34A(0.7) C38A(0.7) C36A(0.7) C24A(0.69) C33A(0.7) C22A(0.56)
 H22A(0.56) H22B(0.56) C21A(0.56) H21A(0.56) H21B(0.56) C18A(0.56) H18A(0.56)
 H18B(0.56) C19A(0.56) H19A(0.56) H19B(0.56) F28A(0.7) F4B(0.31) F3B(0.31)
 F5B(0.31) C25B(0.31) C23B(0.31) C24B(0.31) F6B(0.31) F32B(0.3) F30B(0.3)
 F29B(0.3) F35B(0.3) C35B(0.3) F31B(0.3) F34B(0.3) C37B(0.3) C38B(0.3)
 C36B(0.3) F28B(0.3) F33B(0.3) F20B(0.3) F25B(0.3) F23B(0.3) F21B(0.3)
 F19B(0.3) F22B(0.3) F26B(0.3) F24B(0.3) C32B(0.3) C34B(0.3) C33B(0.3)
 F16B(0.5) F18B(0.5) F17B(0.5) C30B(0.5) O4B(0.3) O3B(0.3) O2B(0.5) C17B(0.44)
 C18B(0.44) H18C(0.44) H18D(0.44) C19B(0.44) H19C(0.44) H19D(0.44) C22B(0.44)
 H22C(0.44) H22D(0.44) C21B(0.44) H21C(0.44) H21D(0.44) As1B(0.04) Fe1B(0.04)
 P1B(0.04) P2B(0.04) P5B(0.04) P3B(0.04) P4B(0.04) As1A(0.96) H17B(0.44)
 Fixed Uiso: As1B(0.05) Fe1B(0.05) P1B(0.05) P2B(0.05) P5B(0.05) P3B(0.05)
 P4B(0.05)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C17A(H17A)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C15(H15A,H15B), C16(H16A,H16B), C14(H14A,H14B), C13(H13A,
 H13B), C20(H20A,H20B), C20(H20C,H20D), C22A(H22A,H22B), C21A(H21A,H21B),
 C18A(H18A,H18B), C19A(H19A,H19B), C18B(H18C,H18D), C19B(H19C,H19D), C22B(H22C,
 H22D), C21B(H21C,H21D)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C),
 C8(H8A,H8B,H8C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 98 electrons were 
found in a volume of 344Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C7H8] per Asymmetric Unit 
which account for 100 electrons 
per unit cell.
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.95008(2) 0.33531(3) 1.48324(7) 0.04315(16) Uani 0.96 1 d . . P A 1
Al1 Al 0.77048(4) 0.61203(4) 0.65385(9) 0.0344(2) Uani 1 1 d . . . . .
P1A P 1.01896(4) 0.28649(4) 1.66552(13) 0.0509(3) Uani 0.96 1 d . . P A 1
P2A P 0.96941(4) 0.34428(5) 1.71982(12) 0.0525(3) Uani 0.96 1 d . . P A 1
P5A P 1.03445(4) 0.31889(5) 1.49721(16) 0.0617(3) Uani 0.96 1 d . . P A 1
P4A P 1.01146(5) 0.41223(5) 1.48745(19) 0.0761(4) Uani 0.96 1 d . . P A 1
P3A P 0.97230(5) 0.42721(5) 1.61992(17) 0.0694(4) Uani 0.96 1 d . . P A 1
O1 O 0.73365(11) 0.56014(11) 0.6966(3) 0.0486(6) Uani 1 1 d . . . . .
O2A O 0.8330(8) 0.5893(9) 0.738(2) 0.050(4) Uani 0.5 1 d . . P B 1
F36 F 0.68293(11) 0.64153(15) 0.2519(3) 0.0846(9) Uani 1 1 d . . . . .
F20A F 0.8326(2) 0.7352(2) 0.6556(5) 0.0555(12) Uani 0.7 1 d . . P B 1
F32A F 0.84827(19) 0.5504(3) 0.4792(5) 0.0614(12) Uani 0.7 1 d . . P B 1
F13 F 0.96758(11) 0.58440(19) 0.9746(3) 0.0967(11) Uani 1 1 d . . . . .
O3A O 0.75448(19) 0.6845(2) 0.7032(5) 0.0413(10) Uani 0.7 1 d . . P B 1
F7 F 0.65605(13) 0.46153(14) 0.7961(4) 0.0894(9) Uani 1 1 d . U . . .
F33A F 0.8410(3) 0.6496(4) 0.4511(8) 0.074(2) Uani 0.7 1 d . . P B 1
O4A O 0.75596(16) 0.6174(2) 0.4814(4) 0.0378(9) Uani 0.7 1 d . U P B 1
F10 F 0.90093(14) 0.5669(2) 1.1061(3) 0.1161(14) Uani 1 1 d . . . . .
F25A F 0.73910(15) 0.75673(16) 0.4488(3) 0.0587(8) Uani 0.7 1 d . . P B 1
F23A F 0.7571(3) 0.7471(3) 0.9168(6) 0.0836(17) Uani 0.7 1 d . . P B 1
F30A F 0.76205(15) 0.49453(15) 0.4723(4) 0.0609(8) Uani 0.7 1 d . . P B 1
F21A F 0.8395(2) 0.7698(3) 0.8545(5) 0.0798(16) Uani 0.7 1 d . . P B 1
F29A F 0.69261(14) 0.52064(18) 0.2949(5) 0.0704(10) Uani 0.7 1 d . . P B 1
F35A F 0.75192(19) 0.6841(2) 0.2390(5) 0.0727(11) Uani 0.7 1 d . . P B 1
F14 F 0.92610(13) 0.6508(3) 0.8223(5) 0.1276(16) Uani 1 1 d . . . . .
F19A F 0.80987(16) 0.82756(15) 0.6738(4) 0.0660(10) Uani 0.7 1 d . . P B 1
F11 F 0.82325(13) 0.5964(3) 0.9850(3) 0.1275(17) Uani 1 1 d . . . . .
F16A F 0.9115(4) 0.4754(5) 0.9651(7) 0.090(3) Uani 0.5 1 d . U P B 1
C4 C 0.86852(14) 0.34103(18) 1.4127(4) 0.0469(8) Uani 1 1 d . . . A 1
F12 F 0.88803(16) 0.6545(2) 1.0186(4) 0.1202(14) Uani 1 1 d . . . . .
C11 C 1.08432(14) 0.15706(16) 1.6983(3) 0.0400(7) Uani 1 1 d . . . A 1
H11 H 1.092552 0.115699 1.743601 0.048 Uiso 1 1 calc R U . A 1
C1 C 0.91092(15) 0.26703(18) 1.3385(4) 0.0459(8) Uani 1 1 d . . . A 1
C12 C 1.13059(14) 0.19752(19) 1.7823(4) 0.0459(8) Uani 1 1 d . . . A 1
H12A H 1.133370 0.201034 1.878727 0.055 Uiso 1 1 calc R U . A 1
H12B H 1.125373 0.239282 1.741453 0.055 Uiso 1 1 calc R U . A 1
C35A C 0.7638(4) 0.5926(4) 0.3722(11) 0.0435(16) Uani 0.7 1 d D U P B 1
C5 C 0.88454(13) 0.27808(17) 1.4282(4) 0.0425(7) Uani 1 1 d . . . A 1
F22A F 0.7453(2) 0.83527(18) 0.8118(5) 0.0894(15) Uani 0.7 1 d . . P B 1
F6A F 0.70573(17) 0.6242(2) 0.8731(4) 0.0780(11) Uani 0.69 1 d . . P C 1
C15 C 1.13005(19) 0.1199(2) 1.5529(5) 0.0607(11) Uani 1 1 d . . . A 1
H15A H 1.135138 0.077972 1.592939 0.073 Uiso 1 1 calc R U . A 1
H15B H 1.127283 0.116547 1.456439 0.073 Uiso 1 1 calc R U . A 1
F5A F 0.64338(16) 0.64282(18) 0.6770(5) 0.0759(11) Uani 0.69 1 d . . P C 1
C16 C 1.07938(16) 0.14690(18) 1.5513(4) 0.0491(8) Uani 1 1 d . . . A 1
H16A H 1.071765 0.186507 1.500569 0.059 Uiso 1 1 calc R U . A 1
H16B H 1.050075 0.118407 1.502445 0.059 Uiso 1 1 calc R U . A 1
F3A F 0.6512(2) 0.4778(2) 0.5090(5) 0.0834(12) Uani 0.69 1 d . . P C 1
C6 C 0.93093(16) 0.20628(18) 1.3141(4) 0.0521(9) Uani 1 1 d . . . A 1
H6A H 0.935695 0.178564 1.391669 0.078 Uiso 1 1 calc R U . A 1
H6B H 0.964459 0.212238 1.307095 0.078 Uiso 1 1 calc R U . A 1
H6C H 0.905746 0.188276 1.227654 0.078 Uiso 1 1 calc R U . A 1
F26A F 0.70307(19) 0.82473(19) 0.5297(6) 0.0768(11) Uani 0.7 1 d . . P B 1
C31 C 0.75283(16) 0.74374(18) 0.6893(4) 0.0544(9) Uani 1 1 d D U . . .
F31A F 0.82746(16) 0.5891(2) 0.2771(4) 0.0750(11) Uani 0.7 1 d . . P B 1
F18A F 0.8309(6) 0.4866(7) 0.9174(11) 0.094(3) Uani 0.5 1 d . U P B 1
C10 C 0.87259(14) 0.23217(18) 1.5175(4) 0.0457(8) Uani 1 1 d . . . A 1
H10A H 0.880241 0.250276 1.608798 0.069 Uiso 1 1 calc R U . A 1
H10B H 0.894121 0.195377 1.528350 0.069 Uiso 1 1 calc R U . A 1
H10C H 0.835582 0.220838 1.473554 0.069 Uiso 1 1 calc R U . A 1
F4A F 0.63176(19) 0.5791(2) 0.8176(5) 0.0927(15) Uani 0.69 1 d . . P C 1
C3 C 0.88454(15) 0.36932(19) 1.3144(5) 0.0537(9) Uani 1 1 d . . . A 1
F34A F 0.72063(19) 0.5992(2) 0.1253(3) 0.0876(14) Uani 0.7 1 d . . P B 1
F17A F 0.8544(5) 0.4720(5) 0.7521(10) 0.103(3) Uani 0.5 1 d . U P B 1
F24A F 0.68245(18) 0.7695(2) 0.7458(5) 0.0831(13) Uani 0.7 1 d . . P B 1
C2 C 0.91084(16) 0.32303(19) 1.2682(5) 0.0537(10) Uani 1 1 d . . . A 1
C14 C 1.17691(19) 0.1594(2) 1.6369(5) 0.0638(11) Uani 1 1 d . . . A 1
H14A H 1.209117 0.139020 1.640969 0.077 Uiso 1 1 calc R U . A 1
H14B H 1.173910 0.199585 1.590277 0.077 Uiso 1 1 calc R U . A 1
C13 C 1.18100(16) 0.1697(2) 1.7829(5) 0.0593(10) Uani 1 1 d . . . A 1
H13A H 1.210585 0.197691 1.832561 0.071 Uiso 1 1 calc R U . A 1
H13B H 1.188126 0.129982 1.833223 0.071 Uiso 1 1 calc R U . A 1
C7 C 0.9323(2) 0.3327(2) 1.1605(6) 0.0736(14) Uani 1 1 d . . . A 1
H7A H 0.944049 0.375365 1.164262 0.110 Uiso 1 1 calc R U . A 1
H7B H 0.905021 0.324142 1.068357 0.110 Uiso 1 1 calc R U . A 1
H7C H 0.961857 0.304836 1.178550 0.110 Uiso 1 1 calc R U . A 1
C17A C 1.0257(4) 0.1836(5) 1.8834(12) 0.035(2) Uani 0.56 1 d . . P A 1
H17A H 1.049238 0.219249 1.927002 0.042 Uiso 0.56 1 calc R U P A 1
C20 C 1.00547(19) 0.1356(2) 2.1251(5) 0.0630(11) Uani 1 1 d . . . . .
H20A H 1.013066 0.141526 2.224539 0.076 Uiso 0.56 1 calc R U P D 1
H20B H 0.982482 0.099229 2.091207 0.076 Uiso 0.56 1 calc R U P D 1
H20C H 1.007361 0.124009 2.217850 0.076 Uiso 0.44 1 calc R U P E 2
H20D H 0.968180 0.137468 2.060452 0.076 Uiso 0.44 1 calc R U P E 2
C9 C 0.83729(16) 0.3712(2) 1.4817(5) 0.0575(10) Uani 1 1 d . . . A 1
H9A H 0.847498 0.414465 1.499818 0.086 Uiso 1 1 calc R U . A 1
H9B H 0.843864 0.350235 1.569594 0.086 Uiso 1 1 calc R U . A 1
H9C H 0.800051 0.368491 1.420892 0.086 Uiso 1 1 calc R U . A 1
C25A C 0.6663(4) 0.5991(6) 0.7698(13) 0.069(3) Uani 0.69 1 d . . P C 1
C37A C 0.8218(4) 0.5947(4) 0.3946(9) 0.0537(18) Uani 0.7 1 d D U P B 1
C28 C 0.8704(2) 0.5958(3) 0.9949(5) 0.0800(16) Uani 1 1 d . . . . .
C8 C 0.8734(2) 0.4335(2) 1.2618(6) 0.0728(14) Uani 1 1 d . . . A 1
H8A H 0.840917 0.434471 1.177808 0.109 Uiso 1 1 calc R U . A 1
H8B H 0.902231 0.448585 1.239931 0.109 Uiso 1 1 calc R U . A 1
H8C H 0.869887 0.459858 1.332946 0.109 Uiso 1 1 calc R U . A 1
C29 C 0.92643(19) 0.5943(4) 0.8568(5) 0.0817(17) Uani 1 1 d . . . . .
C26 C 0.7004(2) 0.4883(2) 0.8052(6) 0.0757(13) Uani 1 1 d . U . . .
C32A C 0.8087(4) 0.7696(5) 0.7197(9) 0.059(2) Uani 0.7 1 d D U P B 1
C23A C 0.6852(3) 0.5450(3) 0.7014(8) 0.0530(15) Uani 0.69 1 d . U P C 1
C30A C 0.8703(8) 0.5013(10) 0.8710(14) 0.076(2) Uani 0.5 1 d . U P B 1
C34A C 0.7161(3) 0.7647(3) 0.5359(7) 0.0534(17) Uani 0.7 1 d D U P B 1
C38A C 0.7283(3) 0.6294(4) 0.2418(7) 0.0597(16) Uani 0.7 1 d D U P B 1
C36A C 0.7446(2) 0.5235(3) 0.3511(6) 0.0537(13) Uani 0.7 1 d D U P B 1
C24A C 0.6427(3) 0.5317(4) 0.5567(8) 0.0653(15) Uani 0.69 1 d . U P C 1
C33A C 0.7344(3) 0.7763(3) 0.7920(9) 0.0669(16) Uani 0.7 1 d D U P B 1
C22A C 1.0515(4) 0.1263(5) 1.9598(9) 0.057(2) Uani 0.56 1 d . . P A 1
H22A H 1.087323 0.123566 1.963226 0.068 Uiso 0.56 1 calc R U P A 1
H22B H 1.031738 0.089904 1.909043 0.068 Uiso 0.56 1 calc R U P A 1
C21A C 1.0542(3) 0.1259(5) 2.1073(8) 0.063(2) Uani 0.56 1 d . . P A 1
H21A H 1.068955 0.085809 2.149831 0.075 Uiso 0.56 1 calc R U P A 1
H21B H 1.079273 0.158101 2.160755 0.075 Uiso 0.56 1 calc R U P A 1
C18A C 0.9727(3) 0.1961(4) 1.8903(7) 0.0501(16) Uani 0.56 1 d . . P A 1
H18A H 0.959388 0.236651 1.848107 0.060 Uiso 0.56 1 calc R U P A 1
H18B H 0.947289 0.164371 1.835732 0.060 Uiso 0.56 1 calc R U P A 1
C19A C 0.9772(3) 0.1953(4) 2.0384(8) 0.0564(17) Uani 0.56 1 d . . P A 1
H19A H 0.941658 0.198108 2.036940 0.068 Uiso 0.56 1 calc R U P A 1
H19B H 0.996773 0.232272 2.086895 0.068 Uiso 0.56 1 calc R U P A 1
F28A F 0.76263(18) 0.4936(2) 0.2691(5) 0.0676(11) Uani 0.7 1 d . . P B 1
F4B F 0.6650(3) 0.4248(3) 0.5681(8) 0.0596(19) Uani 0.31 1 d . . P C 2
F8 F 0.72407(16) 0.5110(2) 0.9284(3) 0.1096(12) Uani 1 1 d . U . . .
F3B F 0.6421(6) 0.5910(6) 0.727(2) 0.083(4) Uani 0.31 1 d . . P C 2
F1 F 0.64254(13) 0.5809(2) 0.4796(4) 0.1155(13) Uani 1 1 d . U . . .
F5B F 0.7411(3) 0.4527(3) 0.5862(8) 0.0571(18) Uani 0.31 1 d . . P C 2
F9 F 0.72887(18) 0.44663(16) 0.7841(6) 0.1379(16) Uani 1 1 d . U . . .
F2 F 0.59781(11) 0.52714(14) 0.5597(4) 0.0851(8) Uani 1 1 d . . . . .
C25B C 0.6473(7) 0.5596(9) 0.623(2) 0.070(3) Uani 0.31 1 d . U P C 2
C23B C 0.6979(6) 0.5242(8) 0.6774(18) 0.053(3) Uani 0.31 1 d . U P C 2
C24B C 0.6939(6) 0.4733(5) 0.5649(12) 0.046(3) Uani 0.31 1 d . . P C 2
F6B F 0.6747(4) 0.4969(4) 0.4391(7) 0.065(2) Uani 0.31 1 d . . P C 2
F32B F 0.8593(4) 0.5672(6) 0.4384(13) 0.066(3) Uani 0.3 1 d . . P B 2
F30B F 0.7765(4) 0.4888(5) 0.3518(12) 0.064(2) Uani 0.3 1 d . . P B 2
F29B F 0.7051(3) 0.5330(5) 0.2129(9) 0.075(3) Uani 0.3 1 d . . P B 2
F35B F 0.7528(4) 0.7053(4) 0.3449(11) 0.081(2) Uani 0.3 1 d . U P B 2
C35B C 0.7693(9) 0.5974(9) 0.368(3) 0.048(3) Uani 0.3 1 d D U P B 2
F31B F 0.8340(4) 0.6432(6) 0.2915(11) 0.088(3) Uani 0.3 1 d . . P B 2
F34B F 0.7296(5) 0.6523(7) 0.1551(12) 0.091(3) Uani 0.3 1 d . U P B 2
C37B C 0.8263(9) 0.6203(11) 0.400(3) 0.050(3) Uani 0.3 1 d D U P B 2
C38B C 0.7358(9) 0.6533(11) 0.286(2) 0.071(3) Uani 0.3 1 d D U P B 2
C36B C 0.7568(5) 0.5393(8) 0.2739(14) 0.053(2) Uani 0.3 1 d D U P B 2
F28B F 0.7771(3) 0.5410(5) 0.1803(8) 0.070(2) Uani 0.3 1 d . . P B 2
F33B F 0.8458(9) 0.6590(10) 0.5054(17) 0.077(5) Uani 0.3 1 d . . P B 2
F20B F 0.8296(7) 0.7583(7) 0.6824(19) 0.080(4) Uani 0.3 1 d . U P B 2
F27 F 0.67285(11) 0.73594(16) 0.4939(3) 0.0868(9) Uani 1 1 d . . . . .
F25B F 0.7365(5) 0.8039(6) 0.5015(16) 0.106(4) Uani 0.3 1 d . . P B 2
F23B F 0.7467(6) 0.6800(6) 0.8801(12) 0.103(3) Uani 0.3 1 d . U P B 2
F21B F 0.8339(7) 0.7396(6) 0.8757(18) 0.102(4) Uani 0.3 1 d . U P B 2
F19B F 0.8045(5) 0.8252(4) 0.7933(15) 0.099(3) Uani 0.3 1 d . U P B 2
F22B F 0.7361(7) 0.7719(8) 0.891(2) 0.097(4) Uani 0.3 1 d . U P B 2
F26B F 0.6979(5) 0.8296(5) 0.6363(19) 0.109(5) Uani 0.3 1 d . . P B 2
F24B F 0.6736(5) 0.7213(6) 0.7346(14) 0.101(3) Uani 0.3 1 d . U P B 2
C32B C 0.8072(8) 0.7740(16) 0.759(3) 0.080(4) Uani 0.3 1 d D U P B 2
C34B C 0.7148(9) 0.7838(9) 0.5689(18) 0.066(4) Uani 0.3 1 d D U P B 2
C33B C 0.7278(9) 0.7305(10) 0.798(2) 0.089(3) Uani 0.3 1 d D U P B 2
F15 F 0.93497(13) 0.5624(3) 0.7598(3) 0.144(2) Uani 1 1 d . . . . .
F16B F 0.9198(4) 0.4769(5) 0.9093(11) 0.110(3) Uani 0.5 1 d . U P B 2
F18B F 0.8403(6) 0.4795(6) 0.8750(13) 0.100(4) Uani 0.5 1 d . U P B 2
C27 C 0.87435(17) 0.5734(2) 0.8611(4) 0.0602(10) Uani 1 1 d . U . . .
F17B F 0.8599(4) 0.4913(5) 0.7092(11) 0.101(3) Uani 0.5 1 d . U P B 2
C30B C 0.8758(7) 0.5054(10) 0.8377(17) 0.080(2) Uani 0.5 1 d . U P B 2
O4B O 0.7660(4) 0.5864(5) 0.4877(9) 0.0372(19) Uani 0.3 1 d . U P B 2
O3B O 0.7520(4) 0.6836(5) 0.6362(13) 0.044(2) Uani 0.3 1 d . . P B 2
O2B O 0.8369(8) 0.6053(8) 0.760(2) 0.043(3) Uani 0.5 1 d . . P B 2
C17B C 1.0397(6) 0.1699(6) 1.9176(17) 0.057(7) Uani 0.44 1 d D . P A 2
C18B C 1.0163(4) 0.2169(4) 1.9837(9) 0.053(2) Uani 0.44 1 d D . P A 2
H18C H 1.030132 0.258376 1.979248 0.063 Uiso 0.44 1 calc R U P A 2
H18D H 0.977888 0.217861 1.932649 0.063 Uiso 0.44 1 calc R U P A 2
C19B C 1.0305(4) 0.1990(4) 2.1333(9) 0.051(2) Uani 0.44 1 d . . P A 2
H19C H 1.016293 0.229108 2.179534 0.062 Uiso 0.44 1 calc R U P A 2
H19D H 1.068871 0.196792 2.185157 0.062 Uiso 0.44 1 calc R U P A 2
C22B C 1.0203(5) 0.1047(4) 1.9286(11) 0.051(2) Uani 0.44 1 d D . P A 2
H22C H 0.982106 0.102519 1.873906 0.061 Uiso 0.44 1 calc R U P A 2
H22D H 1.037082 0.074745 1.888708 0.061 Uiso 0.44 1 calc R U P A 2
C21B C 1.0325(5) 0.0877(6) 2.0761(11) 0.062(2) Uani 0.44 1 d . . P A 2
H21C H 1.070673 0.088544 2.132403 0.074 Uiso 0.44 1 calc R U P A 2
H21D H 1.019114 0.046167 2.081836 0.074 Uiso 0.44 1 calc R U P A 2
As1B As 1.0600(4) 0.2394(5) 1.7700(11) 0.050 Uiso 0.04 1 d . U P F 3
Fe1B Fe 0.9255(7) 0.3075(8) 1.4703(16) 0.050 Uiso 0.04 1 d . U P F 3
P1B P 0.9798(8) 0.2260(12) 1.598(2) 0.050 Uiso 0.04 1 d D U P F 3
P2B P 0.9704(7) 0.2390(12) 1.3927(19) 0.050 Uiso 0.04 1 d D U P F 3
P5B P 0.9120(7) 0.2422(12) 1.631(2) 0.050 Uiso 0.04 1 d D U P F 3
P3B P 0.8889(8) 0.2434(14) 1.284(2) 0.050 Uiso 0.04 1 d D U P F 3
P4B P 0.8532(8) 0.2442(12) 1.427(2) 0.050 Uiso 0.04 1 d D U P F 3
As1A As 1.01503(2) 0.17985(2) 1.69567(4) 0.03894(12) Uani 0.96 1 d . . P A 1
H17B H 1.074(4) 0.173(4) 1.949(10) 0.047 Uiso 0.44 1 d . U P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
H H 0.0000 0.0000 '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
-1 -2 2 0.2040
1 0 -2 0.2386
0 1 0 0.1065
-1 2 1 0.1871
0 -2 1 0.1835
-2 1 2 0.2330
-1 2 0 0.0890
2 -2 -1 0.1480
-3 2 2 0.2191
2 -1 -1 0.1855
-1 1 0 0.0932
1 -2 1 0.1877
0 -1 1 0.1991
4 -1 -2 0.2042
-2 1 0 0.1039
-2 0 1 0.2531
2 0 -1 0.2231
-1 0 0 0.1010
1 0 0 0.1397
-3 -1 1 0.2301
3 1 -1 0.2233
0 -1 2 0.2098
2 1 0 0.1198
-2 -1 0 0.0989
13 5 1 0.1112
14 6 1 0.1059
-1 -14 -1 0.1141
-4 -11 4 0.1718
4 10 -5 0.2095
6 -13 -3 0.1263
14 -9 -4 0.1512
18 -4 -2 0.1408
15 0 -6 0.2017
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
P1A Fe1A P4A 87.39(5) . . ?
P1A Fe1A P3A 87.58(5) . . ?
P2A Fe1A P1A 53.65(4) . . ?
P2A Fe1A P4A 93.90(6) . . ?
P2A Fe1A P3A 52.87(5) . . ?
P5A Fe1A P1A 53.51(4) . . ?
P5A Fe1A P2A 98.89(5) . . ?
P5A Fe1A P4A 53.32(4) . . ?
P5A Fe1A P3A 94.58(5) . . ?
P4A Fe1A P3A 52.70(5) . . ?
C4 Fe1A P1A 136.91(11) . . ?
C4 Fe1A P2A 96.97(11) . . ?
C4 Fe1A P5A 163.61(12) . . ?
C4 Fe1A P4A 129.60(11) . . ?
C4 Fe1A P3A 98.28(11) . . ?
C4 Fe1A C3 39.59(15) . . ?
C1 Fe1A P1A 106.84(11) . . ?
C1 Fe1A P2A 131.61(11) . . ?
C1 Fe1A P5A 98.96(11) . . ?
C1 Fe1A P4A 132.20(11) . . ?
C1 Fe1A P3A 164.32(11) . . ?
C1 Fe1A C4 67.05(15) . . ?
C1 Fe1A C5 40.12(13) . . ?
C1 Fe1A C3 67.23(16) . . ?
C1 Fe1A C2 39.76(15) . . ?
C5 Fe1A P1A 107.16(11) . . ?
C5 Fe1A P2A 98.25(10) . . ?
C5 Fe1A P5A 132.65(10) . . ?
C5 Fe1A P4A 164.81(11) . . ?
C5 Fe1A P3A 130.34(10) . . ?
C5 Fe1A C4 39.81(14) . . ?
C5 Fe1A C3 66.95(15) . . ?
C5 Fe1A C2 66.93(15) . . ?
C3 Fe1A P1A 173.65(13) . . ?
C3 Fe1A P2A 128.20(12) . . ?
C3 Fe1A P5A 128.34(11) . . ?
C3 Fe1A P4A 98.31(12) . . ?
C3 Fe1A P3A 98.08(13) . . ?
C2 Fe1A P1A 136.26(11) . . ?
C2 Fe1A P2A 163.29(11) . . ?
C2 Fe1A P5A 97.05(11) . . ?
C2 Fe1A P4A 99.65(12) . . ?
C2 Fe1A P3A 130.65(12) . . ?
C2 Fe1A C4 66.81(15) . . ?
C2 Fe1A C3 40.16(16) . . ?
O1 Al1 O3A 104.96(17) . . ?
O1 Al1 O4B 104.0(3) . . ?
O1 Al1 O2B 112.0(6) . . ?
O2A Al1 O1 106.1(8) . . ?
O2A Al1 O3A 115.9(5) . . ?
O2A Al1 O4A 109.4(7) . . ?
O4A Al1 O1 114.79(18) . . ?
O4A Al1 O3A 105.9(2) . . ?
O3B Al1 O1 117.6(4) . . ?
O3B Al1 O4B 107.0(5) . . ?
O3B Al1 O2B 111.1(7) . . ?
O2B Al1 O4B 103.7(6) . . ?
P2A P1A Fe1A 62.75(4) . . ?
P2A P1A As1A 118.53(6) . . ?
P5A P1A Fe1A 62.81(4) . . ?
P5A P1A P2A 114.20(6) . . ?
P5A P1A As1A 118.69(6) . . ?
As1A P1A Fe1A 119.19(5) . . ?
P1A P2A Fe1A 63.60(5) . . ?
P3A P2A Fe1A 64.97(6) . . ?
P3A P2A P1A 102.17(7) . . ?
P1A P5A Fe1A 63.68(4) . . ?
P1A P5A P4A 101.45(7) . . ?
P4A P5A Fe1A 64.57(4) . . ?
P5A P4A Fe1A 62.11(4) . . ?
P5A P4A P3A 110.07(7) . . ?
P3A P4A Fe1A 63.83(5) . . ?
P2A P3A Fe1A 62.16(4) . . ?
P2A P3A P4A 109.42(7) . . ?
P4A P3A Fe1A 63.47(5) . . ?
C23A O1 Al1 148.5(4) . . ?
C23B O1 Al1 157.2(8) . . ?
C27 O2A Al1 149.7(15) . . ?
C31 O3A Al1 148.5(4) . . ?
C35A O4A Al1 145.4(5) . . ?
C5 C4 Fe1A 69.91(19) . . ?
C5 C4 C9 125.6(4) . . ?
C3 C4 Fe1A 70.4(2) . . ?
C3 C4 C5 108.6(3) . . ?
C3 C4 C9 125.7(4) . . ?
C9 C4 Fe1A 128.3(3) . . ?
C12 C11 H11 105.4 . . ?
C12 C11 As1A 117.4(2) . . ?
C16 C11 H11 105.4 . . ?
C16 C11 C12 112.5(3) . . ?
C16 C11 As1A 109.7(2) . . ?
As1A C11 H11 105.4 . . ?
C5 C1 Fe1A 70.1(2) . . ?
C5 C1 C6 126.1(3) . . ?
C6 C1 Fe1A 129.0(3) . . ?
C2 C1 Fe1A 70.3(3) . . ?
C2 C1 C5 107.8(3) . . ?
C2 C1 C6 125.9(3) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C11 C12 C13 109.9(3) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
O4A C35A C37A 112.2(7) . . ?
O4A C35A C38A 106.1(6) . . ?
O4A C35A C36A 109.3(8) . . ?
C37A C35A C38A 112.1(8) . . ?
C37A C35A C36A 109.2(6) . . ?
C38A C35A C36A 107.8(6) . . ?
C4 C5 Fe1A 70.3(2) . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 C10 124.7(3) . . ?
C1 C5 Fe1A 69.8(2) . . ?
C1 C5 C10 127.3(3) . . ?
C10 C5 Fe1A 127.9(3) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C14 C15 C16 111.6(3) . . ?
C11 C16 C15 110.2(3) . . ?
C11 C16 H16A 109.6 . . ?
C11 C16 H16B 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3A C31 C32A 110.3(5) . . ?
O3A C31 C34A 112.3(4) . . ?
O3A C31 C33A 112.5(4) . . ?
C32A C31 C34A 106.6(5) . . ?
C33A C31 C32A 106.4(4) . . ?
C33A C31 C34A 108.5(5) . . ?
C32B C31 C34B 111.5(18) . . ?
C32B C31 C33B 112.0(15) . . ?
C34B C31 C33B 109.5(14) . . ?
O3B C31 C32B 115.8(14) . . ?
O3B C31 C34B 107.3(9) . . ?
O3B C31 C33B 100.0(9) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C3 Fe1A 70.0(2) . . ?
C4 C3 C2 107.3(3) . . ?
C4 C3 C8 126.6(4) . . ?
C2 C3 Fe1A 69.6(2) . . ?
C2 C3 C8 125.9(4) . . ?
C8 C3 Fe1A 128.5(3) . . ?
C1 C2 Fe1A 70.0(2) . . ?
C1 C2 C3 108.3(3) . . ?
C1 C2 C7 126.6(4) . . ?
C3 C2 Fe1A 70.3(2) . . ?
C3 C2 C7 125.0(4) . . ?
C7 C2 Fe1A 127.2(4) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C13 C14 C15 111.7(4) . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 C12 111.4(4) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C22A C17A H17A 108.1 . . ?
C22A C17A C18A 112.7(10) . . ?
C22A C17A As1A 111.4(9) . . ?
C18A C17A H17A 108.1 . . ?
C18A C17A As1A 108.2(6) . . ?
As1A C17A H17A 108.1 . . ?
H20A C20 H20B 108.4 . . ?
H20C C20 H20D 108.0 . . ?
C21A C20 H20A 110.0 . . ?
C21A C20 H20B 110.0 . . ?
C21A C20 C19A 108.4(5) . . ?
C19A C20 H20A 110.0 . . ?
C19A C20 H20B 110.0 . . ?
C19B C20 H20C 109.4 . . ?
C19B C20 H20D 109.4 . . ?
C21B C20 H20C 109.4 . . ?
C21B C20 H20D 109.4 . . ?
C21B C20 C19B 111.1(7) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F6A C25A F5A 107.9(9) . . ?
F6A C25A F4A 108.5(9) . . ?
F6A C25A C23A 111.2(9) . . ?
F5A C25A F4A 107.8(9) . . ?
F5A C25A C23A 110.4(9) . . ?
F4A C25A C23A 111.0(9) . . ?
F32A C37A F33A 109.5(8) . . ?
F32A C37A C35A 110.4(7) . . ?
F33A C37A C35A 107.6(7) . . ?
F31A C37A F32A 108.7(7) . . ?
F31A C37A F33A 108.6(8) . . ?
F31A C37A C35A 111.9(8) . . ?
F10 C28 F12 103.5(4) . . ?
F10 C28 C27 114.1(5) . . ?
F11 C28 F10 110.9(5) . . ?
F11 C28 F12 107.0(5) . . ?
F11 C28 C27 112.5(4) . . ?
F12 C28 C27 108.2(5) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F13 C29 F15 106.0(4) . . ?
F13 C29 C27 113.5(5) . . ?
F14 C29 F13 108.9(6) . . ?
F14 C29 F15 105.3(5) . . ?
F14 C29 C27 113.1(4) . . ?
F15 C29 C27 109.5(5) . . ?
F7 C26 C23A 107.8(5) . . ?
F7 C26 C23B 116.5(8) . . ?
F8 C26 F7 108.8(4) . . ?
F8 C26 C23A 106.4(5) . . ?
F8 C26 C23B 120.7(8) . . ?
F9 C26 F7 107.7(4) . . ?
F9 C26 C23A 116.1(5) . . ?
F9 C26 F8 109.9(6) . . ?
F9 C26 C23B 90.9(7) . . ?
F20A C32A F19A 104.4(7) . . ?
F20A C32A C31 110.7(5) . . ?
F21A C32A F20A 107.3(9) . . ?
F21A C32A F19A 106.3(6) . . ?
F21A C32A C31 112.4(6) . . ?
F19A C32A C31 115.2(8) . . ?
O1 C23A C25A 110.2(6) . . ?
O1 C23A C26 102.2(5) . . ?
O1 C23A C24A 112.1(5) . . ?
C25A C23A C26 108.0(7) . . ?
C24A C23A C25A 109.0(7) . . ?
C24A C23A C26 115.1(6) . . ?
F16A C30A F18A 102.3(12) . . ?
F16A C30A F17A 111.8(15) . . ?
F16A C30A C27 114.3(16) . . ?
F18A C30A C27 109.5(13) . . ?
F17A C30A F18A 102.1(17) . . ?
F17A C30A C27 115.2(10) . . ?
F25A C34A F26A 106.9(6) . . ?
F25A C34A C31 111.7(6) . . ?
F26A C34A C31 112.2(5) . . ?
F27 C34A F25A 110.8(5) . . ?
F27 C34A F26A 104.9(6) . . ?
F27 C34A C31 110.1(5) . . ?
F36 C38A F35A 108.3(6) . . ?
F36 C38A C35A 108.6(7) . . ?
F35A C38A C35A 109.0(6) . . ?
F34A C38A F36 111.4(6) . . ?
F34A C38A F35A 107.9(7) . . ?
F34A C38A C35A 111.6(6) . . ?
F30A C36A F29A 108.5(5) . . ?
F30A C36A C35A 110.1(5) . . ?
F30A C36A F28A 107.7(5) . . ?
F29A C36A C35A 110.8(5) . . ?
F29A C36A F28A 108.8(5) . . ?
F28A C36A C35A 110.8(7) . . ?
F3A C24A C23A 110.8(6) . . ?
F3A C24A F1 115.4(6) . . ?
F1 C24A C23A 105.3(6) . . ?
F2 C24A F3A 105.7(6) . . ?
F2 C24A C23A 111.4(6) . . ?
F2 C24A F1 108.4(6) . . ?
F23A C33A C31 107.7(6) . . ?
F22A C33A F23A 108.2(6) . . ?
F22A C33A C31 115.8(5) . . ?
F22A C33A F24A 108.2(6) . . ?
F24A C33A F23A 108.3(6) . . ?
F24A C33A C31 108.5(5) . . ?
C17A C22A H22A 109.3 . . ?
C17A C22A H22B 109.3 . . ?
C17A C22A C21A 111.5(9) . . ?
H22A C22A H22B 108.0 . . ?
C21A C22A H22A 109.3 . . ?
C21A C22A H22B 109.3 . . ?
C20 C21A C22A 117.7(7) . . ?
C20 C21A H21A 107.9 . . ?
C20 C21A H21B 107.9 . . ?
C22A C21A H21A 107.9 . . ?
C22A C21A H21B 107.9 . . ?
H21A C21A H21B 107.2 . . ?
C17A C18A H18A 109.3 . . ?
C17A C18A H18B 109.3 . . ?
H18A C18A H18B 108.0 . . ?
C19A C18A C17A 111.6(7) . . ?
C19A C18A H18A 109.3 . . ?
C19A C18A H18B 109.3 . . ?
C20 C19A H19A 108.7 . . ?
C20 C19A H19B 108.7 . . ?
C18A C19A C20 114.3(6) . . ?
C18A C19A H19A 108.7 . . ?
C18A C19A H19B 108.7 . . ?
H19A C19A H19B 107.6 . . ?
F3B C25B F1 130.7(15) . . ?
F3B C25B F2 103.0(13) . . ?
F3B C25B C23B 110.3(17) . . ?
F2 C25B F1 90.4(12) . . ?
F2 C25B C23B 120.1(15) . . ?
C23B C25B F1 102.7(13) . . ?
O1 C23B C26 116.0(13) . . ?
O1 C23B C25B 108.5(14) . . ?
O1 C23B C24B 111.9(12) . . ?
C26 C23B C24B 105.4(11) . . ?
C25B C23B C26 107.1(12) . . ?
C25B C23B C24B 107.5(14) . . ?
F4B C24B C23B 112.9(10) . . ?
F5B C24B F4B 107.6(10) . . ?
F5B C24B C23B 110.1(11) . . ?
F6B C24B F4B 109.2(11) . . ?
F6B C24B F5B 105.9(10) . . ?
F6B C24B C23B 110.9(11) . . ?
C38B C35B C37B 101.7(18) . . ?
C36B C35B C37B 110(2) . . ?
C36B C35B C38B 110.3(18) . . ?
O4B C35B C37B 108.0(17) . . ?
O4B C35B C38B 114(2) . . ?
O4B C35B C36B 112.1(17) . . ?
F32B C37B C35B 106.8(18) . . ?
F31B C37B F32B 103.4(16) . . ?
F31B C37B C35B 116(2) . . ?
F33B C37B F32B 106(2) . . ?
F33B C37B C35B 114.8(19) . . ?
F33B C37B F31B 109.0(19) . . ?
F36 C38B C35B 109.6(18) . . ?
F35B C38B F36 115.5(16) . . ?
F35B C38B C35B 113.0(16) . . ?
F35B C38B F34B 113(2) . . ?
F34B C38B F36 93.2(15) . . ?
F34B C38B C35B 111.3(19) . . ?
F30B C36B C35B 110.0(13) . . ?
F29B C36B F30B 107.8(14) . . ?
F29B C36B C35B 108.1(13) . . ?
F28B C36B F30B 106.5(12) . . ?
F28B C36B F29B 110.8(11) . . ?
F28B C36B C35B 113.5(18) . . ?
F20B C32B C31 103.6(19) . . ?
F20B C32B F21B 101(3) . . ?
F21B C32B C31 105(2) . . ?
F19B C32B C31 112(2) . . ?
F19B C32B F20B 125(3) . . ?
F19B C32B F21B 108(2) . . ?
F27 C34B C31 99.8(12) . . ?
F25B C34B C31 110.3(18) . . ?
F25B C34B F27 114.5(17) . . ?
F25B C34B F26B 113.4(19) . . ?
F26B C34B C31 104.1(13) . . ?
F26B C34B F27 113.3(18) . . ?
F23B C33B C31 115.6(15) . . ?
F23B C33B F24B 104.7(15) . . ?
F22B C33B C31 115.4(16) . . ?
F22B C33B F23B 99.9(18) . . ?
F22B C33B F24B 106.7(16) . . ?
F24B C33B C31 113.1(15) . . ?
O2A C27 C28 115.7(9) . . ?
O2A C27 C29 109.9(10) . . ?
O2A C27 C30A 104.8(10) . . ?
C28 C27 C29 110.6(4) . . ?
C28 C27 C30A 102.8(6) . . ?
C29 C27 C30A 112.8(8) . . ?
C30B C27 C28 118.7(7) . . ?
C30B C27 C29 101.3(8) . . ?
O2B C27 C28 103.7(8) . . ?
O2B C27 C29 105.6(8) . . ?
O2B C27 C30B 116.3(10) . . ?
F16B C30B F18B 105.7(14) . . ?
F16B C30B C27 116.8(15) . . ?
F18B C30B C27 107.1(13) . . ?
F17B C30B F16B 109.8(15) . . ?
F17B C30B F18B 103.3(15) . . ?
F17B C30B C27 112.9(12) . . ?
C35B O4B Al1 150.5(11) . . ?
C31 O3B Al1 152.0(9) . . ?
C27 O2B Al1 146.9(13) . . ?
C18B C17B C22B 110.6(13) . . ?
C18B C17B H17B 112(6) . . ?
C22B C17B H17B 114(6) . . ?
C17B C18B H18C 109.9 . . ?
C17B C18B H18D 109.9 . . ?
H18C C18B H18D 108.3 . . ?
C19B C18B C17B 108.9(9) . . ?
C19B C18B H18C 109.9 . . ?
C19B C18B H18D 109.9 . . ?
C20 C19B H19C 110.8 . . ?
C20 C19B H19D 110.8 . . ?
C18B C19B C20 104.5(6) . . ?
C18B C19B H19C 110.8 . . ?
C18B C19B H19D 110.8 . . ?
H19C C19B H19D 108.9 . . ?
C17B C22B H22C 109.3 . . ?
C17B C22B H22D 109.3 . . ?
H22C C22B H22D 108.0 . . ?
C21B C22B C17B 111.4(11) . . ?
C21B C22B H22C 109.3 . . ?
C21B C22B H22D 109.3 . . ?
C20 C21B H21C 110.8 . . ?
C20 C21B H21D 110.8 . . ?
C22B C21B C20 104.7(8) . . ?
C22B C21B H21C 110.8 . . ?
C22B C21B H21D 110.8 . . ?
H21C C21B H21D 108.9 . . ?
P2B Fe1B P1B 53.1(6) . . ?
P2B Fe1B P5B 97.7(10) . . ?
P2B Fe1B P4B 96.0(10) . . ?
P5B Fe1B P1B 52.7(6) . . ?
P3B Fe1B P1B 89.6(10) . . ?
P3B Fe1B P2B 54.5(6) . . ?
P3B Fe1B P5B 95.9(11) . . ?
P3B Fe1B P4B 54.7(7) . . ?
P4B Fe1B P1B 88.6(10) . . ?
P4B Fe1B P5B 53.5(6) . . ?
As1B P1B Fe1B 124.0(13) . . ?
P2B P1B As1B 118.7(10) . . ?
P2B P1B Fe1B 61.9(9) . . ?
P2B P1B P5B 114.0(11) . . ?
P5B P1B As1B 121.2(11) . . ?
P5B P1B Fe1B 63.3(9) . . ?
P1B P2B Fe1B 65.0(9) . . ?
P1B P2B P3B 103.0(8) . . ?
P3B P2B Fe1B 62.4(9) . . ?
P1B P5B Fe1B 64.0(9) . . ?
P1B P5B P4B 102.9(8) . . ?
P4B P5B Fe1B 62.9(8) . . ?
P2B P3B Fe1B 63.1(9) . . ?
P2B P3B P4B 109.4(7) . . ?
P4B P3B Fe1B 63.9(9) . . ?
P5B P4B Fe1B 63.6(8) . . ?
P5B P4B P3B 108.9(7) . . ?
P3B P4B Fe1B 61.4(9) . . ?
C11 As1A P1A 98.54(11) . . ?
C17A As1A P1A 95.9(3) . . ?
C17A As1A C11 104.9(4) . . ?
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
Fe1A P1A 2.3528(12) . ?
Fe1A P2A 2.3354(13) . ?
Fe1A P5A 2.3348(11) . ?
Fe1A P4A 2.3857(12) . ?
Fe1A P3A 2.3931(14) . ?
Fe1A C4 2.100(4) . ?
Fe1A C1 2.092(4) . ?
Fe1A C5 2.095(4) . ?
Fe1A C3 2.106(4) . ?
Fe1A C2 2.097(5) . ?
Al1 O1 1.708(2) . ?
Al1 O2A 1.69(2) . ?
Al1 O3A 1.772(5) . ?
Al1 O4A 1.698(4) . ?
Al1 O4B 1.793(9) . ?
Al1 O3B 1.627(10) . ?
Al1 O2B 1.75(2) . ?
P1A P2A 2.1156(15) . ?
P1A P5A 2.1103(17) . ?
P1A As1A 2.3485(10) . ?
P2A P3A 2.1057(17) . ?
P5A P4A 2.1184(16) . ?
P4A P3A 2.121(2) . ?
O1 C23A 1.418(7) . ?
O1 C23B 1.222(16) . ?
O2A C27 1.39(2) . ?
F36 C38A 1.343(8) . ?
F36 C38B 1.40(2) . ?
F20A C32A 1.352(9) . ?
F32A C37A 1.318(11) . ?
F13 C29 1.325(5) . ?
O3A C31 1.295(6) . ?
F7 C26 1.339(6) . ?
F33A C37A 1.345(11) . ?
O4A C35A 1.368(12) . ?
F10 C28 1.299(7) . ?
F25A C34A 1.329(9) . ?
F23A C33A 1.364(11) . ?
F30A C36A 1.327(7) . ?
F21A C32A 1.330(10) . ?
F29A C36A 1.332(7) . ?
F35A C38A 1.366(10) . ?
F14 C29 1.281(8) . ?
F19A C32A 1.354(11) . ?
F11 C28 1.283(6) . ?
F16A C30A 1.305(18) . ?
C4 C5 1.428(5) . ?
C4 C3 1.425(5) . ?
C4 C9 1.496(5) . ?
F12 C28 1.354(7) . ?
C11 H11 1.0000 . ?
C11 C12 1.519(5) . ?
C11 C16 1.515(5) . ?
C11 As1A 1.992(3) . ?
C1 C5 1.436(5) . ?
C1 C6 1.497(5) . ?
C1 C2 1.424(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.534(5) . ?
C35A C37A 1.545(9) . ?
C35A C38A 1.553(9) . ?
C35A C36A 1.581(9) . ?
C5 C10 1.500(5) . ?
F22A C33A 1.316(7) . ?
F6A C25A 1.315(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(6) . ?
C15 C14 1.517(7) . ?
F5A C25A 1.327(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
F3A C24A 1.334(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
F26A C34A 1.349(8) . ?
C31 C32A 1.570(9) . ?
C31 C34A 1.591(8) . ?
C31 C33A 1.547(7) . ?
C31 C32B 1.545(15) . ?
C31 C34B 1.551(14) . ?
C31 C33B 1.590(13) . ?
C31 O3B 1.418(11) . ?
F31A C37A 1.315(10) . ?
F18A C30A 1.41(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
F4A C25A 1.332(11) . ?
C3 C2 1.443(6) . ?
C3 C8 1.488(6) . ?
F34A C38A 1.331(8) . ?
F17A C30A 1.31(2) . ?
F24A C33A 1.342(9) . ?
C2 C7 1.499(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.512(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C17A H17A 1.0000 . ?
C17A C22A 1.500(10) . ?
C17A C18A 1.539(15) . ?
C17A As1A 1.879(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21A 1.467(9) . ?
C20 C19A 1.601(9) . ?
C20 C19B 1.534(10) . ?
C20 C21B 1.496(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C25A C23A 1.579(15) . ?
C28 C27 1.537(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C29 F15 1.334(6) . ?
C29 C27 1.546(7) . ?
C26 C23A 1.586(9) . ?
C26 F8 1.293(7) . ?
C26 F9 1.286(6) . ?
C26 C23B 1.532(17) . ?
C23A C24A 1.534(11) . ?
C30A C27 1.58(2) . ?
C34A F27 1.274(8) . ?
C36A F28A 1.333(7) . ?
C24A F1 1.342(8) . ?
C24A F2 1.275(7) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C21A 1.525(11) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.515(10) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
F4B C24B 1.338(14) . ?
F3B C25B 1.34(3) . ?
F1 C25B 1.537(18) . ?
F5B C24B 1.326(16) . ?
F2 C25B 1.454(19) . ?
C25B C23B 1.51(2) . ?
C23B C24B 1.59(2) . ?
C24B F6B 1.317(14) . ?
F32B C37B 1.43(2) . ?
F30B C36B 1.348(19) . ?
F29B C36B 1.332(16) . ?
F35B C38B 1.29(3) . ?
C35B C37B 1.573(15) . ?
C35B C38B 1.565(15) . ?
C35B C36B 1.556(15) . ?
C35B O4B 1.32(3) . ?
F31B C37B 1.34(2) . ?
F34B C38B 1.32(2) . ?
C37B F33B 1.32(3) . ?
C36B F28B 1.322(16) . ?
F20B C32B 1.25(3) . ?
F27 C34B 1.53(2) . ?
F25B C34B 1.19(3) . ?
F23B C33B 1.37(3) . ?
F21B C32B 1.38(4) . ?
F19B C32B 1.18(3) . ?
F22B C33B 1.28(2) . ?
F26B C34B 1.41(2) . ?
F24B C33B 1.40(3) . ?
F16B C30B 1.312(19) . ?
F18B C30B 1.33(2) . ?
C27 C30B 1.50(2) . ?
C27 O2B 1.35(2) . ?
F17B C30B 1.28(2) . ?
C17B C18B 1.525(15) . ?
C17B C22B 1.540(16) . ?
C17B H17B 0.87(11) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.512(12) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C21B 1.496(14) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
As1B P1B 2.26(2) . ?
Fe1B P1B 2.37(3) . ?
Fe1B P2B 2.30(3) . ?
Fe1B P5B 2.35(3) . ?
Fe1B P3B 2.29(3) . ?
Fe1B P4B 2.34(3) . ?
P1B P2B 2.088(18) . ?
P1B P5B 2.093(18) . ?
P2B P3B 2.101(19) . ?
P5B P4B 2.110(19) . ?
P3B P4B 2.125(18) . ?
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
Fe1A C4 C5 C1 -60.0(3) . . . . ?
Fe1A C4 C5 C10 123.1(4) . . . . ?
Fe1A C4 C3 C2 59.8(3) . . . . ?
Fe1A C4 C3 C8 -123.7(5) . . . . ?
Fe1A C1 C5 C4 60.2(3) . . . . ?
Fe1A C1 C5 C10 -122.9(4) . . . . ?
Fe1A C1 C2 C3 -60.1(3) . . . . ?
Fe1A C1 C2 C7 122.1(5) . . . . ?
Fe1A C3 C2 C1 59.9(3) . . . . ?
Fe1A C3 C2 C7 -122.3(5) . . . . ?
Al1 O1 C23A C25A -49.8(11) . . . . ?
Al1 O1 C23A C26 -164.4(4) . . . . ?
Al1 O1 C23A C24A 71.8(9) . . . . ?
Al1 O1 C23B C26 174.4(10) . . . . ?
Al1 O1 C23B C25B -65(3) . . . . ?
Al1 O1 C23B C24B 53(3) . . . . ?
Al1 O2A C27 C28 -20(3) . . . . ?
Al1 O2A C27 C29 -146(2) . . . . ?
Al1 O2A C27 C30A 92(3) . . . . ?
Al1 O3A C31 C32A -57.1(9) . . . . ?
Al1 O3A C31 C34A 61.6(9) . . . . ?
Al1 O3A C31 C33A -175.6(6) . . . . ?
Al1 O4A C35A C37A -61.2(12) . . . . ?
Al1 O4A C35A C38A 176.1(6) . . . . ?
Al1 O4A C35A C36A 60.1(11) . . . . ?
O1 Al1 O2A C27 -54(3) . . . . ?
O1 Al1 O3A C31 -158.2(7) . . . . ?
O1 Al1 O4A C35A -82.9(9) . . . . ?
O1 Al1 O4B C35B 158(2) . . . . ?
O1 Al1 O3B C31 91.6(16) . . . . ?
O1 Al1 O2B C27 7(2) . . . . ?
O1 C23A C24A F3A 72.3(7) . . . . ?
O1 C23A C24A F1 -53.1(8) . . . . ?
O1 C23A C24A F2 -170.3(5) . . . . ?
O1 C23B C24B F4B 163.5(12) . . . . ?
O1 C23B C24B F5B 43.2(16) . . . . ?
O1 C23B C24B F6B -73.7(16) . . . . ?
O2A Al1 O1 C23A 163.8(9) . . . . ?
O2A Al1 O3A C31 85.1(11) . . . . ?
O2A Al1 O4A C35A 36.2(11) . . . . ?
F13 C29 C27 O2A 175.6(9) . . . . ?
F13 C29 C27 C28 46.6(7) . . . . ?
F13 C29 C27 C30A -67.9(8) . . . . ?
F13 C29 C27 C30B -80.1(8) . . . . ?
F13 C29 C27 O2B 158.3(8) . . . . ?
O3A Al1 O1 C23A 40.6(7) . . . . ?
O3A Al1 O2A C27 62(3) . . . . ?
O3A Al1 O4A C35A 161.8(9) . . . . ?
O3A C31 C32A F20A 45.2(9) . . . . ?
O3A C31 C32A F21A -74.8(8) . . . . ?
O3A C31 C32A F19A 163.3(5) . . . . ?
O3A C31 C34A F25A -76.7(6) . . . . ?
O3A C31 C34A F26A 163.2(6) . . . . ?
O3A C31 C34A F27 46.8(7) . . . . ?
O3A C31 C33A F23A 40.5(6) . . . . ?
O3A C31 C33A F22A 161.7(6) . . . . ?
O3A C31 C33A F24A -76.5(7) . . . . ?
F7 C26 C23A O1 -167.1(4) . . . . ?
F7 C26 C23A C25A 76.6(6) . . . . ?
F7 C26 C23A C24A -45.4(7) . . . . ?
F7 C26 C23B O1 163.0(10) . . . . ?
F7 C26 C23B C25B 41.7(16) . . . . ?
F7 C26 C23B C24B -72.6(11) . . . . ?
O4A Al1 O1 C23A -75.2(7) . . . . ?
O4A Al1 O2A C27 -178(2) . . . . ?
O4A Al1 O3A C31 -36.4(8) . . . . ?
O4A C35A C37A F32A 78.4(8) . . . . ?
O4A C35A C37A F33A -41.1(10) . . . . ?
O4A C35A C37A F31A -160.4(7) . . . . ?
O4A C35A C38A F36 -38.6(8) . . . . ?
O4A C35A C38A F35A 79.2(8) . . . . ?
O4A C35A C38A F34A -161.7(7) . . . . ?
O4A C35A C36A F30A -46.1(7) . . . . ?
O4A C35A C36A F29A 73.9(7) . . . . ?
O4A C35A C36A F28A -165.1(6) . . . . ?
F10 C28 C27 O2A 161.8(10) . . . . ?
F10 C28 C27 C29 -72.4(6) . . . . ?
F10 C28 C27 C30A 48.3(9) . . . . ?
F10 C28 C27 C30B 44.0(10) . . . . ?
F10 C28 C27 O2B 174.8(8) . . . . ?
F14 C29 C27 O2A 50.9(9) . . . . ?
F14 C29 C27 C28 -78.1(6) . . . . ?
F14 C29 C27 C30A 167.4(7) . . . . ?
F14 C29 C27 C30B 155.2(7) . . . . ?
F14 C29 C27 O2B 33.5(9) . . . . ?
F11 C28 C27 O2A 34.3(12) . . . . ?
F11 C28 C27 C29 160.1(6) . . . . ?
F11 C28 C27 C30A -79.2(9) . . . . ?
F11 C28 C27 C30B -83.5(10) . . . . ?
F11 C28 C27 O2B 47.3(10) . . . . ?
F16A C30A C27 O2A 167.2(13) . . . . ?
F16A C30A C27 C28 -71.5(12) . . . . ?
F16A C30A C27 C29 47.7(12) . . . . ?
C4 C3 C2 Fe1A -60.0(3) . . . . ?
C4 C3 C2 C1 -0.2(5) . . . . ?
C4 C3 C2 C7 177.7(5) . . . . ?
F12 C28 C27 O2A -83.6(11) . . . . ?
F12 C28 C27 C29 42.1(6) . . . . ?
F12 C28 C27 C30A 162.8(8) . . . . ?
F12 C28 C27 C30B 158.6(9) . . . . ?
F12 C28 C27 O2B -70.7(9) . . . . ?
C11 C12 C13 C14 55.3(5) . . . . ?
C12 C11 C16 C15 56.0(4) . . . . ?
C5 C4 C3 Fe1A -59.7(3) . . . . ?
C5 C4 C3 C2 0.1(5) . . . . ?
C5 C4 C3 C8 176.6(4) . . . . ?
C5 C1 C2 Fe1A 60.3(3) . . . . ?
C5 C1 C2 C3 0.2(5) . . . . ?
C5 C1 C2 C7 -177.6(5) . . . . ?
F6A C25A C23A O1 -38.2(11) . . . . ?
F6A C25A C23A C26 72.7(10) . . . . ?
F6A C25A C23A C24A -161.6(8) . . . . ?
C15 C14 C13 C12 -55.5(5) . . . . ?
F5A C25A C23A O1 81.5(8) . . . . ?
F5A C25A C23A C26 -167.6(6) . . . . ?
F5A C25A C23A C24A -41.9(8) . . . . ?
C16 C11 C12 C13 -56.3(4) . . . . ?
C16 C15 C14 C13 55.1(5) . . . . ?
C6 C1 C5 Fe1A 124.3(4) . . . . ?
C6 C1 C5 C4 -175.5(4) . . . . ?
C6 C1 C5 C10 1.4(6) . . . . ?
C6 C1 C2 Fe1A -124.4(4) . . . . ?
C6 C1 C2 C3 175.5(4) . . . . ?
C6 C1 C2 C7 -2.3(8) . . . . ?
F18A C30A C27 O2A -78.6(13) . . . . ?
F18A C30A C27 C28 42.6(11) . . . . ?
F18A C30A C27 C29 161.8(8) . . . . ?
F4A C25A C23A O1 -159.0(7) . . . . ?
F4A C25A C23A C26 -48.1(10) . . . . ?
F4A C25A C23A C24A 77.6(10) . . . . ?
C3 C4 C5 Fe1A 60.0(3) . . . . ?
C3 C4 C5 C1 0.1(4) . . . . ?
C3 C4 C5 C10 -176.9(4) . . . . ?
F17A C30A C27 O2A 35.7(18) . . . . ?
F17A C30A C27 C28 157.0(13) . . . . ?
F17A C30A C27 C29 -83.8(16) . . . . ?
C2 C1 C5 Fe1A -60.4(3) . . . . ?
C2 C1 C5 C4 -0.2(4) . . . . ?
C2 C1 C5 C10 176.7(4) . . . . ?
C14 C15 C16 C11 -54.6(5) . . . . ?
C17A C22A C21A C20 53.3(13) . . . . ?
C17A C18A C19A C20 -51.2(9) . . . . ?
C9 C4 C5 Fe1A -123.4(4) . . . . ?
C9 C4 C5 C1 176.6(4) . . . . ?
C9 C4 C5 C10 -0.3(6) . . . . ?
C9 C4 C3 Fe1A 123.7(4) . . . . ?
C9 C4 C3 C2 -176.5(4) . . . . ?
C9 C4 C3 C8 0.0(7) . . . . ?
C25A C23A C24A F3A -165.4(6) . . . . ?
C25A C23A C24A F1 69.2(8) . . . . ?
C25A C23A C24A F2 -48.0(9) . . . . ?
C37A C35A C38A F36 -161.3(6) . . . . ?
C37A C35A C38A F35A -43.6(9) . . . . ?
C37A C35A C38A F34A 75.5(9) . . . . ?
C37A C35A C36A F30A 76.9(8) . . . . ?
C37A C35A C36A F29A -163.1(6) . . . . ?
C37A C35A C36A F28A -42.1(9) . . . . ?
C28 C27 C30B F16B -75.6(15) . . . . ?
C28 C27 C30B F18B 42.6(14) . . . . ?
C28 C27 C30B F17B 155.7(10) . . . . ?
C28 C27 O2B Al1 -80(2) . . . . ?
C8 C3 C2 Fe1A 123.4(5) . . . . ?
C8 C3 C2 C1 -176.7(4) . . . . ?
C8 C3 C2 C7 1.2(8) . . . . ?
C29 C27 C30B F16B 45.7(13) . . . . ?
C29 C27 C30B F18B 163.9(10) . . . . ?
C29 C27 C30B F17B -83.0(13) . . . . ?
C29 C27 O2B Al1 163.3(18) . . . . ?
C26 C23A C24A F3A -43.9(8) . . . . ?
C26 C23A C24A F1 -169.3(5) . . . . ?
C26 C23A C24A F2 73.5(8) . . . . ?
C26 C23B C24B F4B 36.6(15) . . . . ?
C26 C23B C24B F5B -83.7(11) . . . . ?
C26 C23B C24B F6B 159.4(11) . . . . ?
C32A C31 C34A F25A 44.1(7) . . . . ?
C32A C31 C34A F26A -75.9(8) . . . . ?
C32A C31 C34A F27 167.6(6) . . . . ?
C32A C31 C33A F23A -80.3(7) . . . . ?
C32A C31 C33A F22A 40.9(9) . . . . ?
C32A C31 C33A F24A 162.7(6) . . . . ?
C34A C31 C32A F20A -76.9(8) . . . . ?
C34A C31 C32A F21A 163.1(7) . . . . ?
C34A C31 C32A F19A 41.2(7) . . . . ?
C34A C31 C33A F23A 165.4(5) . . . . ?
C34A C31 C33A F22A -73.5(8) . . . . ?
C34A C31 C33A F24A 48.4(6) . . . . ?
C38A C35A C37A F32A -162.4(7) . . . . ?
C38A C35A C37A F33A 78.1(10) . . . . ?
C38A C35A C37A F31A -41.1(9) . . . . ?
C38A C35A C36A F30A -161.0(6) . . . . ?
C38A C35A C36A F29A -41.0(9) . . . . ?
C38A C35A C36A F28A 79.9(8) . . . . ?
C36A C35A C37A F32A -43.0(9) . . . . ?
C36A C35A C37A F33A -162.5(8) . . . . ?
C36A C35A C37A F31A 78.3(9) . . . . ?
C36A C35A C38A F36 78.5(8) . . . . ?
C36A C35A C38A F35A -163.8(6) . . . . ?
C36A C35A C38A F34A -44.7(10) . . . . ?
C33A C31 C32A F20A 167.4(7) . . . . ?
C33A C31 C32A F21A 47.4(9) . . . . ?
C33A C31 C32A F19A -74.5(7) . . . . ?
C33A C31 C34A F25A 158.3(5) . . . . ?
C33A C31 C34A F26A 38.3(7) . . . . ?
C33A C31 C34A F27 -78.2(6) . . . . ?
C22A C17A C18A C19A 52.4(11) . . . . ?
C22A C17A As1A P1A -151.7(8) . . . . ?
C22A C17A As1A C11 -51.2(8) . . . . ?
C21A C20 C19A C18A 49.0(8) . . . . ?
C18A C17A C22A C21A -51.3(12) . . . . ?
C18A C17A As1A P1A 83.9(6) . . . . ?
C18A C17A As1A C11 -175.6(6) . . . . ?
C19A C20 C21A C22A -49.9(11) . . . . ?
F8 C26 C23A O1 76.3(6) . . . . ?
F8 C26 C23A C25A -40.0(7) . . . . ?
F8 C26 C23A C24A -162.0(6) . . . . ?
F8 C26 C23B O1 27.3(17) . . . . ?
F8 C26 C23B C25B -94.0(14) . . . . ?
F8 C26 C23B C24B 151.7(9) . . . . ?
F3B C25B C23B O1 -75.7(16) . . . . ?
F3B C25B C23B C26 50.1(17) . . . . ?
F3B C25B C23B C24B 163.0(12) . . . . ?
F1 C25B C23B O1 66.9(17) . . . . ?
F1 C25B C23B C26 -167.2(11) . . . . ?
F1 C25B C23B C24B -54.3(15) . . . . ?
F9 C26 C23A O1 -46.4(7) . . . . ?
F9 C26 C23A C25A -162.6(6) . . . . ?
F9 C26 C23A C24A 75.4(8) . . . . ?
F9 C26 C23B O1 -86.7(13) . . . . ?
F9 C26 C23B C25B 152.0(13) . . . . ?
F9 C26 C23B C24B 37.7(10) . . . . ?
F2 C25B C23B O1 164.9(13) . . . . ?
F2 C25B C23B C26 -69.2(19) . . . . ?
F2 C25B C23B C24B 43.6(19) . . . . ?
C25B C23B C24B F4B -77.4(15) . . . . ?
C25B C23B C24B F5B 162.3(11) . . . . ?
C25B C23B C24B F6B 45.4(16) . . . . ?
C37B C35B C38B F36 -178.0(16) . . . . ?
C37B C35B C38B F35B -48(3) . . . . ?
C37B C35B C38B F34B 80(2) . . . . ?
C37B C35B C36B F30B 82(2) . . . . ?
C37B C35B C36B F29B -160.3(16) . . . . ?
C37B C35B C36B F28B -37(2) . . . . ?
C37B C35B O4B Al1 59(3) . . . . ?
C38B C35B C37B F32B -163.2(18) . . . . ?
C38B C35B C37B F31B -49(2) . . . . ?
C38B C35B C37B F33B 79(2) . . . . ?
C38B C35B C36B F30B -166.4(18) . . . . ?
C38B C35B C36B F29B -49(2) . . . . ?
C38B C35B C36B F28B 74(2) . . . . ?
C38B C35B O4B Al1 -53(3) . . . . ?
C36B C35B C37B F32B -46(2) . . . . ?
C36B C35B C37B F31B 68(2) . . . . ?
C36B C35B C37B F33B -164(2) . . . . ?
C36B C35B C38B F36 65(2) . . . . ?
C36B C35B C38B F35B -164.2(18) . . . . ?
C36B C35B C38B F34B -36(3) . . . . ?
C36B C35B O4B Al1 -179.7(14) . . . . ?
C32B C31 C34B F27 163.0(15) . . . . ?
C32B C31 C34B F25B 42(2) . . . . ?
C32B C31 C34B F26B -80(2) . . . . ?
C32B C31 C33B F23B -78(2) . . . . ?
C32B C31 C33B F22B 38(3) . . . . ?
C32B C31 C33B F24B 161(2) . . . . ?
C32B C31 O3B Al1 56(2) . . . . ?
C34B C31 C32B F20B -84(3) . . . . ?
C34B C31 C32B F21B 170.4(17) . . . . ?
C34B C31 C32B F19B 53(3) . . . . ?
C34B C31 C33B F23B 157.8(16) . . . . ?
C34B C31 C33B F22B -86(2) . . . . ?
C34B C31 C33B F24B 37.2(19) . . . . ?
C34B C31 O3B Al1 -179.0(18) . . . . ?
C33B C31 C32B F20B 153(2) . . . . ?
C33B C31 C32B F21B 47(2) . . . . ?
C33B C31 C32B F19B -70(3) . . . . ?
C33B C31 C34B F27 -72.5(14) . . . . ?
C33B C31 C34B F25B 166.6(16) . . . . ?
C33B C31 C34B F26B 44.7(19) . . . . ?
C33B C31 O3B Al1 -64.9(19) . . . . ?
F15 C29 C27 O2A -66.2(9) . . . . ?
F15 C29 C27 C28 164.9(5) . . . . ?
F15 C29 C27 C30A 50.3(8) . . . . ?
F15 C29 C27 C30B 38.1(8) . . . . ?
F15 C29 C27 O2B -83.5(9) . . . . ?
C30B C27 O2B Al1 52(2) . . . . ?
O4B Al1 O1 C23B -34(2) . . . . ?
O4B Al1 O3B C31 -152.0(16) . . . . ?
O4B Al1 O2B C27 -105(2) . . . . ?
O4B C35B C37B F32B 76(2) . . . . ?
O4B C35B C37B F31B -169.5(17) . . . . ?
O4B C35B C37B F33B -41(2) . . . . ?
O4B C35B C38B F36 -62(2) . . . . ?
O4B C35B C38B F35B 68(2) . . . . ?
O4B C35B C38B F34B -163.5(19) . . . . ?
O4B C35B C36B F30B -38(2) . . . . ?
O4B C35B C36B F29B 79.7(18) . . . . ?
O4B C35B C36B F28B -157.1(15) . . . . ?
O3B Al1 O1 C23B 84(2) . . . . ?
O3B Al1 O4B C35B 33(3) . . . . ?
O3B Al1 O2B C27 140.5(19) . . . . ?
O3B C31 C32B F20B 40(3) . . . . ?
O3B C31 C32B F21B -66(2) . . . . ?
O3B C31 C32B F19B 176(2) . . . . ?
O3B C31 C34B F27 35.2(15) . . . . ?
O3B C31 C34B F25B -85.7(18) . . . . ?
O3B C31 C34B F26B 152.4(13) . . . . ?
O3B C31 C33B F23B 45.3(17) . . . . ?
O3B C31 C33B F22B 161(2) . . . . ?
O3B C31 C33B F24B -75.4(16) . . . . ?
O2B Al1 O1 C23B -145(2) . . . . ?
O2B Al1 O4B C35B -85(3) . . . . ?
O2B Al1 O3B C31 -39.4(18) . . . . ?
O2B C27 C30B F16B 159.5(13) . . . . ?
O2B C27 C30B F18B -82.2(14) . . . . ?
O2B C27 C30B F17B 30.8(18) . . . . ?
C17B C18B C19B C20 -61.4(11) . . . . ?
C17B C22B C21B C20 59.0(13) . . . . ?
C18B C17B C22B C21B -56.7(14) . . . . ?
C19B C20 C21B C22B -67.4(10) . . . . ?
C22B C17B C18B C19B 57.4(13) . . . . ?
C21B C20 C19B C18B 69.5(9) . . . . ?
As1A C11 C12 C13 174.9(3) . . . . ?
As1A C11 C16 C15 -171.3(3) . . . . ?
As1A C17A C22A C21A -173.1(7) . . . . ?
As1A C17A C18A C19A 176.0(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 171.6 49.0 '1 C7H8'
2 0.500 0.500 0.000 171.6 49.0 '1 C7H8'
