#------------------------------------------------------------------------------
#$Date: 2021-09-15 01:13:14 +0300 (Wed, 15 Sep 2021) $
#$Revision: 269134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564646.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_1564646
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         'C16 H20 Fe P5 Se, Al C16 F36 O4'
_chemical_formula_sum            'C32 H20 Al F36 Fe O4 P5 Se'
_chemical_formula_weight         1469.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-19
_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                107.670(4)
_cell_angle_beta                 96.922(3)
_cell_angle_gamma                90.247(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1286(4)
_cell_length_b                   12.6674(5)
_cell_length_c                   17.2846(8)
_cell_measurement_reflns_used    7948
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      31.3100
_cell_measurement_theta_min      3.8960
_cell_volume                     2509.49(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.27a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.27a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.27a (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  11.00   1.00    6.34    --  -18.24 -57.00  90.00  103
  2  ω    -91.00  14.00   1.00    6.34    --  -18.24 -77.00 -30.00  105
  3  ω    -44.00  47.00   1.00    6.34    --  -18.24  57.00-120.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22005
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.286
_diffrn_reflns_theta_min         3.379
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.27a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.944
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.517
_exptl_crystal_size_mid          0.436
_exptl_crystal_size_min          0.277
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         15499
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0508
_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)+(0.0528P)²+0.7646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11637
_reflns_number_total             15499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04296c2.cif
_cod_data_source_block           cr346_mo
_cod_database_code               1564646
_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   0.702
_shelx_estimated_absorpt_t_min   0.537
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F29A-C30A \\sim F29B-C30B \\sim F30A-C30A \\sim F30B-C30B \\sim F28-C30A
 with sigma of 0.02
 C31B-C29 \\sim C31A-C29 \\sim C32A-C29 \\sim C32B-C29 \\sim C30A-C29 \\sim
C30B-C29
 with sigma of 0.02
 F35A-C32A \\sim F36-C32A \\sim F35B-C32B \\sim F34-C32B \\sim F34-C32A
 with sigma of 0.02
 F32B-C31B \\sim F33A-C31A \\sim F33B-C31B \\sim F31-C31B \\sim F31-C31A \\sim
F32A-C31A
 with sigma of 0.02
 F34-F36 \\sim F36-F35B \\sim F35B-F34
 with sigma of 0.02
 F27B-C28B \\sim F26B-C28B \\sim F25-C28B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C32B \\sim C30B \\sim C29 \\sim C31B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
C32B \\sim F35B: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.005 within 1.9A
C31B \\sim F32B \\sim F33B: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
F36: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.01 within
1.9A
F16B \\sim C24 \\sim F18B \\sim F17B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F27B \\sim C28B \\sim F26B \\sim C28A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F29B \\sim C30B \\sim F30B: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
F24B \\sim F23B \\sim C27: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
4. Others
 Fixed Sof: F27A(0.86) F23A(0.86) F21A(0.86) F24A(0.86) F26A(0.86) F20A(0.86)
 F16A(0.74) F18A(0.74) F11A(0.74) F12A(0.74) F15B(0.74) F17A(0.74) F14B(0.74)
 C28A(0.86) F24B(0.14) F23B(0.14) F21B(0.14) F20B(0.14) F27B(0.14) C28B(0.14)
 F26B(0.14) F11B(0.26) F12B(0.26) F14A(0.26) F15A(0.26) F17B(0.26) F18B(0.26)
 F16B(0.26) C31A(0.91) C32A(0.91) C30A(0.91) F33A(0.91) F35A(0.91) F32A(0.91)
 F30A(0.91) F29A(0.91) C31B(0.09) F33B(0.09) F32B(0.09) C32B(0.09) F35B(0.09)
 F29B(0.09) C30B(0.09) F30B(0.09)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C5(H5), C4(H4), C3(H3)
5.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C13(H13A,H13B,
 H13C), C12(H12A,H12B,H12C)
;
_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, -y, -z'
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
Se1 Se -0.00330(3) 0.87248(2) 0.62743(2) 0.03501(9) Uani 1 1 d . . . . .
Fe1 Fe 0.02023(3) 0.61733(3) 0.71133(2) 0.01747(8) Uani 1 1 d . . . . .
P1 P -0.01814(6) 0.69020(5) 0.60438(4) 0.02685(15) Uani 1 1 d . . . . .
P5 P 0.13169(6) 0.60489(6) 0.60768(5) 0.03061(16) Uani 1 1 d . . . . .
P2 P -0.15630(6) 0.62179(6) 0.63992(5) 0.03104(16) Uani 1 1 d . . . . .
P4 P 0.07081(7) 0.45163(6) 0.61360(5) 0.03343(18) Uani 1 1 d . . . . .
Al1 Al 0.55200(6) 0.16785(6) 0.80297(4) 0.01731(14) Uani 1 1 d . . . . .
P3 P -0.10028(7) 0.46201(6) 0.63292(5) 0.03395(18) Uani 1 1 d . . . . .
F8 F 0.64314(15) 0.43275(14) 0.81786(12) 0.0419(4) Uani 1 1 d . . . . .
O3 O 0.68308(14) 0.21587(14) 0.85366(11) 0.0251(4) Uani 1 1 d . . . . .
O2 O 0.56447(15) 0.03311(14) 0.74204(12) 0.0271(4) Uani 1 1 d . . . . .
F9 F 0.48663(15) 0.49399(15) 0.78814(14) 0.0474(5) Uani 1 1 d . . . . .
O4 O 0.45559(15) 0.16810(14) 0.86854(12) 0.0266(4) Uani 1 1 d . . . . .
F2 F 0.33488(14) 0.34291(16) 0.68785(13) 0.0456(5) Uani 1 1 d . . . . .
F7 F 0.61860(16) 0.49540(16) 0.71497(14) 0.0501(5) Uani 1 1 d . . . . .
F25 F 0.95650(15) 0.11852(18) 0.86556(14) 0.0526(5) Uani 1 1 d D . . . .
F5 F 0.72080(16) 0.28593(19) 0.69037(15) 0.0564(6) Uani 1 1 d . . . . .
F27A F 0.82244(19) 0.0770(2) 0.76858(15) 0.0460(6) Uani 0.86 1 d . . P A 1
F13 F 0.56646(18) -0.22805(16) 0.59320(14) 0.0584(6) Uani 1 1 d . . . . .
F22 F 0.93099(17) 0.30819(18) 0.98861(13) 0.0564(6) Uani 1 1 d . . . . .
F23A F 0.7667(3) 0.3421(3) 1.01902(16) 0.0510(7) Uani 0.86 1 d . . P B 1
F19 F 0.85335(17) 0.1094(2) 0.99302(15) 0.0612(6) Uani 1 1 d . . . . .
F21A F 0.6794(2) 0.1378(3) 0.9823(2) 0.0540(7) Uani 0.86 1 d . . P C 1
F24A F 0.8194(3) 0.3928(2) 0.92205(17) 0.0496(7) Uani 0.86 1 d . . P B 1
F26A F 0.9029(2) 0.2376(2) 0.80681(16) 0.0479(6) Uani 0.86 1 d . . P A 1
F20A F 0.7508(2) 0.01250(18) 0.88979(17) 0.0518(6) Uani 0.86 1 d . . P C 1
F1 F 0.42642(19) 0.4084(2) 0.61193(16) 0.0702(7) Uani 1 1 d . . . . .
F6 F 0.6265(2) 0.3123(2) 0.58492(14) 0.0640(6) Uani 1 1 d . . . . .
F16A F 0.3585(6) -0.1494(5) 0.5984(3) 0.0518(12) Uani 0.74 1 d . . P D 1
F10 F 0.4543(2) -0.23577(17) 0.71885(16) 0.0716(7) Uani 1 1 d . . . . .
F18A F 0.3286(3) -0.0331(3) 0.7120(3) 0.0492(10) Uani 0.74 1 d . . P D 1
C1 C -0.0214(2) 0.86141(19) 0.51314(16) 0.0236(5) Uani 1 1 d . . . . .
C8 C 0.1545(2) 0.6379(2) 0.80505(15) 0.0232(5) Uani 1 1 d . . . . .
F11A F 0.4760(4) -0.0876(3) 0.8220(3) 0.0546(10) Uani 0.74 1 d . . P E 1
C10 C -0.0288(2) 0.6301(2) 0.82638(15) 0.0234(5) Uani 1 1 d . . . . .
F12A F 0.6138(3) -0.1770(3) 0.7716(3) 0.0585(9) Uani 0.74 1 d . . P E 1
C9 C 0.0687(2) 0.5674(2) 0.81572(15) 0.0227(5) Uani 1 1 d . . . . .
F15B F 0.5787(4) -0.0735(3) 0.5694(2) 0.0594(10) Uani 0.74 1 d . . P F 1
F17A F 0.3958(3) 0.0237(3) 0.6227(2) 0.0509(8) Uani 0.74 1 d . . P D 1
C7 C 0.1091(2) 0.7425(2) 0.80804(16) 0.0246(5) Uani 1 1 d . . . . .
F14B F 0.6980(3) -0.1094(3) 0.6580(3) 0.0622(12) Uani 0.74 1 d . . P F 1
C11 C -0.0034(2) 0.7377(2) 0.82164(15) 0.0238(5) Uani 1 1 d . . . . .
C6 C 0.0704(2) 0.8518(2) 0.47221(18) 0.0290(6) Uani 1 1 d . . . . .
H6 H 0.142282 0.849051 0.500083 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5298(2) 0.3176(2) 0.69947(17) 0.0265(5) Uani 1 1 d . . . . .
C2 C -0.1273(2) 0.8655(2) 0.47259(18) 0.0289(6) Uani 1 1 d . . . . .
H2 H -0.190584 0.872640 0.500989 0.035 Uiso 1 1 calc R U . . .
C5 C 0.0578(2) 0.8460(2) 0.39020(18) 0.0321(6) Uani 1 1 d . . . . .
H5 H 0.121090 0.839297 0.361878 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7794(2) 0.1997(2) 0.89443(15) 0.0220(5) Uani 1 1 d . . . . .
C20 C 0.5694(2) 0.4368(2) 0.7555(2) 0.0354(7) Uani 1 1 d . . . . .
C4 C -0.0465(2) 0.8499(2) 0.34967(17) 0.0282(6) Uani 1 1 d . . . . .
H4 H -0.055013 0.846386 0.293565 0.034 Uiso 1 1 calc R U . . .
C3 C -0.1392(2) 0.8591(2) 0.39094(17) 0.0281(6) Uani 1 1 d . . . . .
H3 H -0.211054 0.860957 0.362773 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5191(2) -0.0677(2) 0.69857(17) 0.0271(6) Uani 1 1 d . . . . .
C27 C 0.8262(3) 0.3121(3) 0.95504(19) 0.0354(7) Uani 1 1 d . U . . .
C26 C 0.7651(3) 0.1163(3) 0.9425(2) 0.0365(7) Uani 1 1 d . . . . .
C28A C 0.8664(4) 0.1576(4) 0.8336(3) 0.0327(9) Uani 0.86 1 d . U P A 1
C18 C 0.4212(3) 0.3260(3) 0.6450(2) 0.0411(7) Uani 1 1 d . . . . .
C22 C 0.5116(3) -0.1412(3) 0.7551(2) 0.0433(8) Uani 1 1 d . . . . .
C15 C -0.1360(3) 0.5912(3) 0.8454(2) 0.0445(8) Uani 1 1 d . . . . .
H15A H -0.197335 0.630475 0.825809 0.067 Uiso 1 1 calc R U . . .
H15B H -0.132949 0.606220 0.904651 0.067 Uiso 1 1 calc R U . . .
H15C H -0.147957 0.511262 0.818023 0.067 Uiso 1 1 calc R U . . .
C24 C 0.4013(3) -0.0586(3) 0.6556(2) 0.0408(7) Uani 1 1 d . U . . .
C16 C -0.0810(3) 0.8320(3) 0.8351(2) 0.0476(9) Uani 1 1 d . . . . .
H16A H -0.075141 0.872434 0.893646 0.071 Uiso 1 1 calc R U . . .
H16B H -0.157521 0.802674 0.815053 0.071 Uiso 1 1 calc R U . . .
H16C H -0.060945 0.882333 0.805219 0.071 Uiso 1 1 calc R U . . .
C14 C 0.0821(3) 0.4533(2) 0.8217(2) 0.0440(8) Uani 1 1 d . . . . .
H14A H 0.011957 0.409847 0.800228 0.066 Uiso 1 1 calc R U . . .
H14B H 0.102570 0.457038 0.879070 0.066 Uiso 1 1 calc R U . . .
H14C H 0.140693 0.417783 0.789580 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2733(3) 0.6090(3) 0.7975(2) 0.0483(9) Uani 1 1 d . . . . .
H13A H 0.276846 0.529194 0.770420 0.072 Uiso 1 1 calc R U . . .
H13B H 0.315994 0.628679 0.852134 0.072 Uiso 1 1 calc R U . . .
H13C H 0.304677 0.650153 0.764985 0.072 Uiso 1 1 calc R U . . .
C23 C 0.5947(3) -0.1230(3) 0.6325(3) 0.0506(10) Uani 1 1 d . . . . .
C19 C 0.6202(3) 0.2684(3) 0.6445(2) 0.0428(8) Uani 1 1 d . . . . .
C12 C 0.1739(3) 0.8414(3) 0.8048(2) 0.0481(9) Uani 1 1 d . . . . .
H12A H 0.219442 0.818982 0.759810 0.072 Uiso 1 1 calc R U . . .
H12B H 0.222188 0.872812 0.856645 0.072 Uiso 1 1 calc R U . . .
H12C H 0.122531 0.897230 0.795681 0.072 Uiso 1 1 calc R U . . .
F24B F 0.8786(17) 0.3564(17) 0.9010(15) 0.074(5) Uani 0.14 1 d . U P B 2
F23B F 0.7603(17) 0.3749(13) 0.9861(14) 0.061(6) Uani 0.14 1 d . U P B 2
F21B F 0.7267(15) 0.1842(18) 1.0188(9) 0.062(6) Uani 0.14 1 d . . P C 2
F20B F 0.6724(14) 0.0491(13) 0.9160(11) 0.055(4) Uani 0.14 1 d . . P C 2
F27B F 0.8050(15) 0.0208(16) 0.7986(11) 0.066(5) Uani 0.14 1 d D U P A 2
C28B C 0.852(2) 0.125(2) 0.828(2) 0.041(5) Uani 0.14 1 d D U P A 2
F26B F 0.8457(15) 0.181(2) 0.7722(11) 0.070(4) Uani 0.14 1 d D U P A 2
F11B F 0.4171(10) -0.1007(11) 0.8017(8) 0.066(4) Uani 0.26 1 d . . P E 2
F12B F 0.5915(9) -0.1250(10) 0.8184(7) 0.066(3) Uani 0.26 1 d . . P E 2
F14A F 0.6942(8) -0.1545(10) 0.6884(8) 0.062(3) Uani 0.26 1 d . . P F 2
F15A F 0.6422(12) -0.0647(9) 0.6065(7) 0.065(3) Uani 0.26 1 d . . P F 2
F17B F 0.4271(10) -0.0340(10) 0.5866(7) 0.080(3) Uani 0.26 1 d . U P D 2
F18B F 0.3461(9) 0.0115(10) 0.6999(9) 0.064(4) Uani 0.26 1 d . U P D 2
F16B F 0.3515(19) -0.1614(18) 0.6289(9) 0.072(5) Uani 0.26 1 d . U P D 2
F3 F 0.39655(19) 0.23324(19) 0.58456(13) 0.0588(6) Uani 1 1 d . . . . .
O1 O 0.50731(15) 0.25414(15) 0.74601(12) 0.0263(4) Uani 1 1 d . . . . .
F4 F 0.6027(2) 0.16057(18) 0.61142(16) 0.0695(7) Uani 1 1 d . . . . .
C29 C 0.3853(2) 0.2227(2) 0.92076(16) 0.0225(5) Uani 1 1 d D U . . .
C31A C 0.2645(3) 0.2022(3) 0.8769(2) 0.0347(8) Uani 0.91 1 d D . P G 1
C32A C 0.4125(3) 0.3498(3) 0.9519(2) 0.0394(9) Uani 0.91 1 d D . P G 1
C30A C 0.3946(4) 0.1758(4) 0.9945(2) 0.0478(11) Uani 0.91 1 d D . P G 1
F34 F 0.36784(18) 0.40061(17) 1.01905(14) 0.0573(6) Uani 1 1 d D . . . .
F33A F 0.2600(2) 0.2164(3) 0.80322(16) 0.0576(7) Uani 0.91 1 d D . P G 1
F28 F 0.3084(2) 0.2019(2) 1.03742(15) 0.0655(7) Uani 1 1 d D . . . .
F35A F 0.3763(2) 0.39744(17) 0.89562(18) 0.0597(7) Uani 0.91 1 d D . P G 1
F32A F 0.22828(18) 0.09934(18) 0.8664(2) 0.0637(8) Uani 0.91 1 d D . P G 1
F30A F 0.4001(3) 0.0670(3) 0.9701(3) 0.0730(12) Uani 0.91 1 d D . P G 1
F36 F 0.52090(18) 0.37022(18) 0.96733(19) 0.0847(10) Uani 1 1 d D . . . .
F29A F 0.4871(3) 0.2177(3) 1.04605(17) 0.0832(11) Uani 0.91 1 d D . P G 1
F31 F 0.19377(15) 0.27144(16) 0.91888(14) 0.0486(5) Uani 1 1 d D . . . .
C31B C 0.2778(12) 0.249(2) 0.8745(11) 0.039(5) Uani 0.09 1 d D U P G 2
F33B F 0.307(2) 0.333(2) 0.8480(18) 0.062(6) Uani 0.09 1 d D U P G 2
F32B F 0.240(2) 0.159(3) 0.8136(16) 0.052(6) Uani 0.09 1 d D U P G 2
C32B C 0.4435(17) 0.3269(14) 0.9885(13) 0.057(5) Uani 0.09 1 d D U P G 2
F35B F 0.4857(17) 0.2837(18) 1.0462(13) 0.065(6) Uani 0.09 1 d D U P G 2
F29B F 0.444(2) 0.105(3) 0.997(2) 0.046(7) Uani 0.09 1 d D U P G 2
C30B C 0.353(2) 0.148(2) 0.9709(16) 0.034(5) Uani 0.09 1 d D U P G 2
F30B F 0.2812(19) 0.0666(17) 0.9301(16) 0.054(6) Uani 0.09 1 d 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
C C 0.0033 0.0016 '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 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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 0 1 0.1462
1 2 -1 0.2221
1 0 -2 0.1746
-1 -2 1 0.2143
-2 2 1 0.2298
-1 2 0 0.2548
-2 1 1 0.2251
1 -2 0 0.2141
-2 1 0 0.2446
2 -1 0 0.2593
2 -2 1 0.2598
1 -2 1 0.2447
2 0 1 0.2544
-2 0 -1 0.2529
-2 1 -2 0.2163
-1 0 -1 0.2147
1 0 1 0.2338
-2 -2 -1 0.2077
1 0 2 0.2036
-1 -1 -1 0.1915
-1 0 -2 0.2004
-1 -1 -2 0.1885
0 0 -1 0.1561
0 -1 -2 0.1594
-4 4 21 0.1472
5 -2 -22 0.1233
7 16 -8 0.2267
-6 -17 4 0.2094
-7 8 16 0.1726
3 -15 -5 0.1981
-13 -11 9 0.2420
4 -17 1 0.2052
16 -2 -8 0.2167
7 16 -3 0.2414
-2 0 23 0.1311
-7 5 19 0.1655
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
C1 Se1 P1 94.12(7) . . ?
P1 Fe1 P5 54.34(3) . . ?
P1 Fe1 P2 54.18(3) . . ?
P1 Fe1 P4 87.61(3) . . ?
P1 Fe1 P3 87.45(3) . . ?
P5 Fe1 P2 100.30(3) . . ?
P5 Fe1 P4 52.88(3) . . ?
P5 Fe1 P3 94.68(3) . . ?
P2 Fe1 P4 94.77(3) . . ?
P2 Fe1 P3 52.86(3) . . ?
P3 Fe1 P4 53.07(3) . . ?
C8 Fe1 P1 133.88(8) . . ?
C8 Fe1 P5 95.06(7) . . ?
C8 Fe1 P2 163.07(7) . . ?
C8 Fe1 P4 100.18(7) . . ?
C8 Fe1 P3 133.10(8) . . ?
C10 Fe1 P1 140.36(8) . . ?
C10 Fe1 P5 161.29(7) . . ?
C10 Fe1 P2 98.39(7) . . ?
C10 Fe1 P4 126.34(8) . . ?
C10 Fe1 P3 97.33(7) . . ?
C10 Fe1 C8 66.28(10) . . ?
C10 Fe1 C9 39.59(10) . . ?
C9 Fe1 P1 173.07(7) . . ?
C9 Fe1 P5 124.01(8) . . ?
C9 Fe1 P2 130.92(8) . . ?
C9 Fe1 P4 96.16(7) . . ?
C9 Fe1 P3 99.46(7) . . ?
C9 Fe1 C8 39.72(10) . . ?
C7 Fe1 P1 106.46(8) . . ?
C7 Fe1 P5 100.47(8) . . ?
C7 Fe1 P2 129.07(8) . . ?
C7 Fe1 P4 134.23(8) . . ?
C7 Fe1 P3 163.60(8) . . ?
C7 Fe1 C8 39.61(10) . . ?
C7 Fe1 C10 66.45(10) . . ?
C7 Fe1 C9 66.78(10) . . ?
C7 Fe1 C11 39.41(10) . . ?
C11 Fe1 P1 109.47(7) . . ?
C11 Fe1 P5 135.47(8) . . ?
C11 Fe1 P2 97.58(7) . . ?
C11 Fe1 P4 162.69(7) . . ?
C11 Fe1 P3 128.13(8) . . ?
C11 Fe1 C8 66.18(10) . . ?
C11 Fe1 C10 39.62(10) . . ?
C11 Fe1 C9 66.57(10) . . ?
Se1 P1 Fe1 119.97(3) . . ?
P5 P1 Se1 117.26(4) . . ?
P5 P1 Fe1 63.65(3) . . ?
P2 P1 Se1 119.19(4) . . ?
P2 P1 Fe1 63.93(3) . . ?
P2 P1 P5 116.12(4) . . ?
P1 P5 Fe1 62.01(3) . . ?
P4 P5 Fe1 64.93(3) . . ?
P4 P5 P1 100.60(4) . . ?
P1 P2 Fe1 61.88(3) . . ?
P3 P2 Fe1 64.63(3) . . ?
P3 P2 P1 100.30(4) . . ?
P5 P4 Fe1 62.19(3) . . ?
P5 P4 P3 109.98(4) . . ?
P3 P4 Fe1 63.36(3) . . ?
O2 Al1 O3 106.98(9) . . ?
O4 Al1 O3 112.98(10) . . ?
O4 Al1 O2 108.89(9) . . ?
O4 Al1 O1 107.85(10) . . ?
O1 Al1 O3 108.08(10) . . ?
O1 Al1 O2 112.13(10) . . ?
P2 P3 Fe1 62.51(3) . . ?
P2 P3 P4 110.51(4) . . ?
P4 P3 Fe1 63.57(3) . . ?
C25 O3 Al1 150.30(17) . . ?
C21 O2 Al1 150.73(18) . . ?
C29 O4 Al1 150.52(17) . . ?
C6 C1 Se1 119.8(2) . . ?
C6 C1 C2 120.4(3) . . ?
C2 C1 Se1 119.8(2) . . ?
C9 C8 Fe1 70.07(14) . . ?
C9 C8 C13 125.8(3) . . ?
C7 C8 Fe1 69.88(14) . . ?
C7 C8 C9 108.2(2) . . ?
C7 C8 C13 125.9(3) . . ?
C13 C8 Fe1 128.7(2) . . ?
C9 C10 Fe1 70.35(14) . . ?
C9 C10 C15 125.3(3) . . ?
C11 C10 Fe1 70.10(14) . . ?
C11 C10 C9 108.2(2) . . ?
C11 C10 C15 126.4(3) . . ?
C15 C10 Fe1 128.56(19) . . ?
C8 C9 Fe1 70.21(15) . . ?
C8 C9 C14 126.0(3) . . ?
C10 C9 Fe1 70.06(14) . . ?
C10 C9 C8 107.4(2) . . ?
C10 C9 C14 126.5(3) . . ?
C14 C9 Fe1 128.85(19) . . ?
C8 C7 Fe1 70.51(14) . . ?
C8 C7 C12 124.8(3) . . ?
C11 C7 Fe1 70.31(14) . . ?
C11 C7 C8 107.9(2) . . ?
C11 C7 C12 127.1(3) . . ?
C12 C7 Fe1 128.8(2) . . ?
C10 C11 Fe1 70.28(14) . . ?
C10 C11 C16 125.4(3) . . ?
C7 C11 Fe1 70.29(14) . . ?
C7 C11 C10 108.3(2) . . ?
C7 C11 C16 126.2(3) . . ?
C16 C11 Fe1 128.5(2) . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C18 C17 C20 108.5(2) . . ?
C19 C17 C20 109.3(2) . . ?
C19 C17 C18 109.4(3) . . ?
O1 C17 C20 109.7(2) . . ?
O1 C17 C18 108.1(2) . . ?
O1 C17 C19 111.9(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
O3 C25 C27 108.8(2) . . ?
O3 C25 C26 112.1(2) . . ?
O3 C25 C28A 109.9(2) . . ?
O3 C25 C28B 107.0(6) . . ?
C27 C25 C26 109.1(2) . . ?
C27 C25 C28A 107.0(2) . . ?
C27 C25 C28B 121.2(7) . . ?
C26 C25 C28A 109.8(3) . . ?
C26 C25 C28B 98.2(7) . . ?
F8 C20 F7 106.8(2) . . ?
F8 C20 C17 111.0(2) . . ?
F9 C20 F8 106.2(3) . . ?
F9 C20 F7 108.1(2) . . ?
F9 C20 C17 112.1(2) . . ?
F7 C20 C17 112.2(3) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
O2 C21 C22 110.3(2) . . ?
O2 C21 C24 111.0(2) . . ?
O2 C21 C23 108.3(2) . . ?
C22 C21 C23 108.9(3) . . ?
C24 C21 C22 109.3(3) . . ?
C24 C21 C23 108.9(3) . . ?
F22 C27 F23A 104.9(3) . . ?
F22 C27 C25 113.2(3) . . ?
F22 C27 F24B 83.4(8) . . ?
F23A C27 C25 109.9(3) . . ?
F24A C27 F22 109.5(3) . . ?
F24A C27 F23A 106.2(3) . . ?
F24A C27 C25 112.6(3) . . ?
F24B C27 C25 100.0(10) . . ?
F23B C27 F22 124.7(9) . . ?
F23B C27 C25 116.7(9) . . ?
F23B C27 F24B 109.3(15) . . ?
F19 C26 F20A 103.0(3) . . ?
F19 C26 C25 114.6(3) . . ?
F19 C26 F21B 82.3(7) . . ?
F19 C26 F20B 129.5(7) . . ?
F21A C26 F19 109.5(3) . . ?
F21A C26 F20A 108.6(3) . . ?
F21A C26 C25 111.2(2) . . ?
F20A C26 C25 109.5(3) . . ?
F21B C26 C25 103.9(8) . . ?
F20B C26 C25 114.8(6) . . ?
F20B C26 F21B 95.6(11) . . ?
F25 C28A C25 113.9(4) . . ?
F27A C28A F25 106.8(4) . . ?
F27A C28A F26A 107.0(4) . . ?
F27A C28A C25 110.9(3) . . ?
F26A C28A F25 106.0(4) . . ?
F26A C28A C25 111.9(4) . . ?
F2 C18 F1 107.5(3) . . ?
F2 C18 C17 111.1(3) . . ?
F1 C18 C17 112.9(3) . . ?
F3 C18 F2 106.2(3) . . ?
F3 C18 F1 107.6(3) . . ?
F3 C18 C17 111.4(3) . . ?
F10 C22 F12A 101.6(3) . . ?
F10 C22 C21 113.5(3) . . ?
F10 C22 F11B 88.7(5) . . ?
F10 C22 F12B 124.5(6) . . ?
F11A C22 F10 111.7(3) . . ?
F11A C22 F12A 109.5(4) . . ?
F11A C22 C21 111.5(3) . . ?
F12A C22 C21 108.5(3) . . ?
F11B C22 C21 105.8(6) . . ?
F12B C22 C21 117.0(5) . . ?
F12B C22 F11B 98.4(8) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F16A C24 F18A 105.8(4) . . ?
F16A C24 F17A 107.5(4) . . ?
F16A C24 C21 115.9(4) . . ?
F18A C24 C21 109.5(3) . . ?
F17A C24 F18A 104.7(3) . . ?
F17A C24 C21 112.7(3) . . ?
F17B C24 C21 101.0(5) . . ?
F18B C24 C21 112.7(6) . . ?
F18B C24 F17B 114.7(9) . . ?
F18B C24 F16B 113.2(11) . . ?
F16B C24 C21 107.7(10) . . ?
F16B C24 F17B 106.6(8) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F13 C23 F15B 102.4(3) . . ?
F13 C23 C21 113.7(3) . . ?
F13 C23 F14A 92.4(5) . . ?
F15B C23 C21 108.8(3) . . ?
F14B C23 F13 111.6(3) . . ?
F14B C23 F15B 105.2(4) . . ?
F14B C23 C21 114.1(3) . . ?
C21 C23 F14A 99.7(5) . . ?
F15A C23 F13 124.7(6) . . ?
F15A C23 C21 116.9(5) . . ?
F15A C23 F14A 99.7(9) . . ?
F5 C19 C17 109.5(3) . . ?
F6 C19 F5 107.1(3) . . ?
F6 C19 C17 113.8(3) . . ?
F4 C19 F5 107.6(3) . . ?
F4 C19 F6 108.0(3) . . ?
F4 C19 C17 110.6(3) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F25 C28B C25 109(2) . . ?
F27B C28B F25 107.5(19) . . ?
F27B C28B C25 109(2) . . ?
F26B C28B F25 116(2) . . ?
F26B C28B C25 101(2) . . ?
F26B C28B F27B 115(3) . . ?
C17 O1 Al1 149.77(17) . . ?
O4 C29 C31A 109.5(2) . . ?
O4 C29 C32A 112.0(2) . . ?
O4 C29 C30A 108.1(2) . . ?
O4 C29 C31B 111.5(7) . . ?
O4 C29 C32B 112.3(9) . . ?
O4 C29 C30B 108.5(13) . . ?
C31A C29 C32A 108.4(2) . . ?
C31A C29 C30A 108.9(3) . . ?
C32A C29 C30A 109.7(3) . . ?
C31B C29 C32B 113.2(11) . . ?
C31B C29 C30B 108.0(12) . . ?
C30B C29 C32B 102.8(15) . . ?
F33A C31A C29 110.1(3) . . ?
F33A C31A F31 107.8(3) . . ?
F32A C31A C29 110.7(3) . . ?
F32A C31A F33A 107.9(3) . . ?
F32A C31A F31 107.9(3) . . ?
F31 C31A C29 112.4(3) . . ?
F34 C32A C29 112.9(3) . . ?
F34 C32A F35A 107.4(3) . . ?
F35A C32A C29 111.3(3) . . ?
F36 C32A C29 110.4(3) . . ?
F36 C32A F34 108.3(3) . . ?
F36 C32A F35A 106.1(3) . . ?
F28 C30A C29 112.1(3) . . ?
F28 C30A F29A 107.2(3) . . ?
F30A C30A C29 111.3(3) . . ?
F30A C30A F28 108.1(4) . . ?
F30A C30A F29A 107.6(4) . . ?
F29A C30A C29 110.2(3) . . ?
F31 C31B C29 113.8(12) . . ?
F31 C31B F33B 113.5(17) . . ?
F31 C31B F32B 103.1(17) . . ?
F33B C31B C29 105.1(15) . . ?
F32B C31B C29 108.7(18) . . ?
F32B C31B F33B 113(2) . . ?
F34 C32B C29 110.7(13) . . ?
F36 C32B C29 114.5(16) . . ?
F36 C32B F34 112.2(15) . . ?
F36 C32B F35B 107.8(15) . . ?
F35B C32B C29 102.3(18) . . ?
F35B C32B F34 108.7(18) . . ?
F28 C30B C29 113.4(18) . . ?
F29B C30B C29 109(2) . . ?
F29B C30B F28 106(2) . . ?
F30B C30B C29 114.0(18) . . ?
F30B C30B F28 105.3(19) . . ?
F30B C30B F29B 109(3) . . ?
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
Se1 P1 2.2234(7) . ?
Se1 C1 1.923(3) . ?
Fe1 P1 2.3062(8) . ?
Fe1 P5 2.3402(8) . ?
Fe1 P2 2.3488(8) . ?
Fe1 P4 2.3967(8) . ?
Fe1 P3 2.3923(8) . ?
Fe1 C8 2.109(3) . ?
Fe1 C10 2.103(3) . ?
Fe1 C9 2.107(3) . ?
Fe1 C7 2.101(2) . ?
Fe1 C11 2.101(2) . ?
P1 P5 2.1219(10) . ?
P1 P2 2.1202(11) . ?
P5 P4 2.1098(11) . ?
P2 P3 2.1108(11) . ?
P4 P3 2.1395(12) . ?
Al1 O3 1.7313(19) . ?
Al1 O2 1.7305(18) . ?
Al1 O4 1.7231(19) . ?
Al1 O1 1.728(2) . ?
F8 C20 1.328(4) . ?
O3 C25 1.340(3) . ?
O2 C21 1.346(3) . ?
F9 C20 1.321(3) . ?
O4 C29 1.353(3) . ?
F2 C18 1.335(4) . ?
F7 C20 1.346(4) . ?
F25 C28A 1.330(5) . ?
F25 C28B 1.371(19) . ?
F5 C19 1.350(4) . ?
F27A C28A 1.321(5) . ?
F13 C23 1.319(4) . ?
F22 C27 1.340(4) . ?
F23A C27 1.352(4) . ?
F19 C26 1.318(4) . ?
F21A C26 1.300(4) . ?
F24A C27 1.311(4) . ?
F26A C28A 1.329(5) . ?
F20A C26 1.350(4) . ?
F1 C18 1.338(4) . ?
F6 C19 1.319(4) . ?
F16A C24 1.323(6) . ?
F10 C22 1.320(4) . ?
F18A C24 1.360(6) . ?
C1 C6 1.376(4) . ?
C1 C2 1.397(4) . ?
C8 C9 1.432(4) . ?
C8 C7 1.426(4) . ?
C8 C13 1.499(4) . ?
F11A C22 1.278(5) . ?
C10 C9 1.426(4) . ?
C10 C11 1.425(4) . ?
C10 C15 1.496(4) . ?
F12A C22 1.349(5) . ?
C9 C14 1.489(4) . ?
F15B C23 1.409(6) . ?
F17A C24 1.329(5) . ?
C7 C11 1.417(4) . ?
C7 C12 1.495(4) . ?
F14B C23 1.271(5) . ?
C11 C16 1.503(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(4) . ?
C17 C20 1.562(4) . ?
C17 C18 1.548(4) . ?
C17 C19 1.546(4) . ?
C17 O1 1.346(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(4) . ?
C25 C27 1.546(4) . ?
C25 C26 1.550(4) . ?
C25 C28A 1.560(7) . ?
C25 C28B 1.61(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(4) . ?
C3 H3 0.9500 . ?
C21 C22 1.550(5) . ?
C21 C24 1.550(4) . ?
C21 C23 1.551(4) . ?
C27 F24B 1.43(2) . ?
C27 F23B 1.19(2) . ?
C26 F21B 1.469(19) . ?
C26 F20B 1.353(14) . ?
C18 F3 1.319(4) . ?
C22 F11B 1.484(13) . ?
C22 F12B 1.336(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 F17B 1.391(12) . ?
C24 F18B 1.240(13) . ?
C24 F16B 1.35(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C23 F14A 1.583(12) . ?
C23 F15A 1.158(12) . ?
C19 F4 1.316(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
F27B C28B 1.36(2) . ?
C28B F26B 1.35(2) . ?
C29 C31A 1.549(4) . ?
C29 C32A 1.554(4) . ?
C29 C30A 1.554(4) . ?
C29 C31B 1.540(15) . ?
C29 C32B 1.570(16) . ?
C29 C30B 1.544(15) . ?
C31A F33A 1.335(4) . ?
C31A F32A 1.325(4) . ?
C31A F31 1.342(4) . ?
C32A F34 1.325(4) . ?
C32A F35A 1.327(5) . ?
C32A F36 1.318(4) . ?
C30A F28 1.339(4) . ?
C30A F30A 1.318(5) . ?
C30A F29A 1.341(5) . ?
F34 C32B 1.348(16) . ?
F28 C30B 1.33(3) . ?
F36 C32B 1.23(3) . ?
F31 C31B 1.328(14) . ?
C31B F33B 1.337(15) . ?
C31B F32B 1.332(15) . ?
C32B F35B 1.329(16) . ?
F29B C30B 1.321(16) . ?
C30B F30B 1.311(16) . ?
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
Se1 C1 C6 C5 -178.7(2) . . . . ?
Se1 C1 C2 C3 179.1(2) . . . . ?
Fe1 C8 C9 C10 -60.51(17) . . . . ?
Fe1 C8 C9 C14 124.2(3) . . . . ?
Fe1 C8 C7 C11 60.66(18) . . . . ?
Fe1 C8 C7 C12 -124.3(3) . . . . ?
Fe1 C10 C9 C8 60.61(17) . . . . ?
Fe1 C10 C9 C14 -124.2(3) . . . . ?
Fe1 C10 C11 C7 -60.25(18) . . . . ?
Fe1 C10 C11 C16 123.8(3) . . . . ?
Fe1 C7 C11 C10 60.25(18) . . . . ?
Fe1 C7 C11 C16 -123.9(3) . . . . ?
Al1 O3 C25 C27 -150.4(3) . . . . ?
Al1 O3 C25 C26 -29.6(5) . . . . ?
Al1 O3 C25 C28A 92.7(4) . . . . ?
Al1 O3 C25 C28B 77.0(8) . . . . ?
Al1 O2 C21 C22 -85.9(4) . . . . ?
Al1 O2 C21 C24 35.4(5) . . . . ?
Al1 O2 C21 C23 155.0(3) . . . . ?
Al1 O4 C29 C31A 102.1(4) . . . . ?
Al1 O4 C29 C32A -18.3(5) . . . . ?
Al1 O4 C29 C30A -139.3(4) . . . . ?
Al1 O4 C29 C31B 76.9(10) . . . . ?
Al1 O4 C29 C32B -51.4(11) . . . . ?
Al1 O4 C29 C30B -164.3(10) . . . . ?
O3 Al1 O2 C21 160.4(4) . . . . ?
O3 Al1 O4 C29 78.2(4) . . . . ?
O3 Al1 O1 C17 36.4(4) . . . . ?
O3 C25 C27 F22 -169.3(2) . . . . ?
O3 C25 C27 F23A 73.8(3) . . . . ?
O3 C25 C27 F24A -44.4(4) . . . . ?
O3 C25 C27 F24B -82.3(9) . . . . ?
O3 C25 C27 F23B 35.3(14) . . . . ?
O3 C25 C26 F19 -170.6(2) . . . . ?
O3 C25 C26 F21A -45.8(4) . . . . ?
O3 C25 C26 F20A 74.3(3) . . . . ?
O3 C25 C26 F21B -82.8(7) . . . . ?
O3 C25 C26 F20B 20.2(11) . . . . ?
O3 C25 C28A F25 -167.3(3) . . . . ?
O3 C25 C28A F27A -46.8(4) . . . . ?
O3 C25 C28A F26A 72.5(3) . . . . ?
O3 C25 C28B F25 172.5(9) . . . . ?
O3 C25 C28B F27B -70.9(13) . . . . ?
O3 C25 C28B F26B 50.1(14) . . . . ?
O2 Al1 O3 C25 -42.1(4) . . . . ?
O2 Al1 O4 C29 -163.1(4) . . . . ?
O2 Al1 O1 C17 -81.2(4) . . . . ?
O2 C21 C22 F10 171.2(3) . . . . ?
O2 C21 C22 F11A 44.1(4) . . . . ?
O2 C21 C22 F12A -76.6(3) . . . . ?
O2 C21 C22 F11B 75.7(5) . . . . ?
O2 C21 C22 F12B -32.7(7) . . . . ?
O2 C21 C24 F16A 166.7(4) . . . . ?
O2 C21 C24 F18A -73.8(3) . . . . ?
O2 C21 C24 F17A 42.3(4) . . . . ?
O2 C21 C24 F17B 81.9(6) . . . . ?
O2 C21 C24 F18B -41.0(8) . . . . ?
O2 C21 C24 F16B -166.6(8) . . . . ?
O2 C21 C23 F13 171.5(3) . . . . ?
O2 C21 C23 F15B -75.1(4) . . . . ?
O2 C21 C23 F14B 42.0(5) . . . . ?
O2 C21 C23 F14A 74.5(6) . . . . ?
O2 C21 C23 F15A -31.7(10) . . . . ?
O4 Al1 O3 C25 77.8(4) . . . . ?
O4 Al1 O2 C21 38.0(4) . . . . ?
O4 Al1 O1 C17 158.9(4) . . . . ?
O4 C29 C31A F33A -46.9(3) . . . . ?
O4 C29 C31A F32A 72.2(3) . . . . ?
O4 C29 C31A F31 -167.0(2) . . . . ?
O4 C29 C32A F34 -161.8(3) . . . . ?
O4 C29 C32A F35A 77.3(3) . . . . ?
O4 C29 C32A F36 -40.4(4) . . . . ?
O4 C29 C30A F28 -162.9(3) . . . . ?
O4 C29 C30A F30A -41.6(4) . . . . ?
O4 C29 C30A F29A 77.7(3) . . . . ?
O4 C29 C31B F31 160.6(13) . . . . ?
O4 C29 C31B F33B -74.6(17) . . . . ?
O4 C29 C31B F32B 46.3(18) . . . . ?
O4 C29 C32B F34 157.0(14) . . . . ?
O4 C29 C32B F36 29.0(15) . . . . ?
O4 C29 C32B F35B -87.3(17) . . . . ?
O4 C29 C30B F28 163.8(13) . . . . ?
O4 C29 C30B F29B 46(3) . . . . ?
O4 C29 C30B F30B -76(2) . . . . ?
C1 C6 C5 C4 0.0(4) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C8 C7 C11 Fe1 -60.79(17) . . . . ?
C8 C7 C11 C10 -0.5(3) . . . . ?
C8 C7 C11 C16 175.3(3) . . . . ?
C9 C8 C7 Fe1 -59.82(17) . . . . ?
C9 C8 C7 C11 0.8(3) . . . . ?
C9 C8 C7 C12 175.9(3) . . . . ?
C9 C10 C11 Fe1 60.30(17) . . . . ?
C9 C10 C11 C7 0.0(3) . . . . ?
C9 C10 C11 C16 -175.9(3) . . . . ?
C7 C8 C9 Fe1 59.71(18) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C7 C8 C9 C14 -176.1(3) . . . . ?
C11 C10 C9 Fe1 -60.14(18) . . . . ?
C11 C10 C9 C8 0.5(3) . . . . ?
C11 C10 C9 C14 175.7(3) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
C6 C5 C4 C3 -0.4(4) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
C5 C4 C3 C2 0.7(4) . . . . ?
C20 C17 C18 F2 -75.6(3) . . . . ?
C20 C17 C18 F1 45.2(4) . . . . ?
C20 C17 C18 F3 166.3(3) . . . . ?
C20 C17 C19 F5 46.4(3) . . . . ?
C20 C17 C19 F6 -73.4(4) . . . . ?
C20 C17 C19 F4 164.8(3) . . . . ?
C20 C17 O1 Al1 -85.6(4) . . . . ?
C27 C25 C26 F19 -50.0(3) . . . . ?
C27 C25 C26 F21A 74.8(3) . . . . ?
C27 C25 C26 F20A -165.1(2) . . . . ?
C27 C25 C26 F21B 37.8(7) . . . . ?
C27 C25 C26 F20B 140.8(10) . . . . ?
C27 C25 C28A F25 74.7(4) . . . . ?
C27 C25 C28A F27A -164.8(3) . . . . ?
C27 C25 C28A F26A -45.4(4) . . . . ?
C27 C25 C28B F25 47.0(15) . . . . ?
C27 C25 C28B F27B 163.7(10) . . . . ?
C27 C25 C28B F26B -75.3(14) . . . . ?
C26 C25 C27 F22 68.1(3) . . . . ?
C26 C25 C27 F23A -48.8(3) . . . . ?
C26 C25 C27 F24A -167.0(3) . . . . ?
C26 C25 C27 F24B 155.1(9) . . . . ?
C26 C25 C27 F23B -87.2(13) . . . . ?
C26 C25 C28A F25 -43.6(4) . . . . ?
C26 C25 C28A F27A 76.9(4) . . . . ?
C26 C25 C28A F26A -163.7(3) . . . . ?
C26 C25 C28B F25 -71.3(12) . . . . ?
C26 C25 C28B F27B 45.3(13) . . . . ?
C26 C25 C28B F26B 166.3(12) . . . . ?
C28A C25 C27 F22 -50.6(4) . . . . ?
C28A C25 C27 F23A -167.5(3) . . . . ?
C28A C25 C27 F24A 74.3(4) . . . . ?
C28A C25 C26 F19 67.0(3) . . . . ?
C28A C25 C26 F21A -168.2(3) . . . . ?
C28A C25 C26 F20A -48.2(3) . . . . ?
C18 C17 C20 F8 163.1(2) . . . . ?
C18 C17 C20 F9 44.5(3) . . . . ?
C18 C17 C20 F7 -77.5(3) . . . . ?
C18 C17 C19 F5 165.0(3) . . . . ?
C18 C17 C19 F6 45.2(4) . . . . ?
C18 C17 C19 F4 -76.6(3) . . . . ?
C18 C17 O1 Al1 156.4(3) . . . . ?
C22 C21 C24 F16A -71.4(4) . . . . ?
C22 C21 C24 F18A 48.1(3) . . . . ?
C22 C21 C24 F17A 164.2(3) . . . . ?
C22 C21 C24 F17B -156.2(6) . . . . ?
C22 C21 C24 F18B 81.0(8) . . . . ?
C22 C21 C24 F16B -44.6(8) . . . . ?
C22 C21 C23 F13 51.4(4) . . . . ?
C22 C21 C23 F15B 164.8(3) . . . . ?
C22 C21 C23 F14B -78.1(4) . . . . ?
C22 C21 C23 F14A -45.5(6) . . . . ?
C22 C21 C23 F15A -151.7(10) . . . . ?
C15 C10 C9 Fe1 123.9(3) . . . . ?
C15 C10 C9 C8 -175.5(3) . . . . ?
C15 C10 C9 C14 -0.2(4) . . . . ?
C15 C10 C11 Fe1 -123.8(3) . . . . ?
C15 C10 C11 C7 175.9(3) . . . . ?
C15 C10 C11 C16 0.0(4) . . . . ?
C24 C21 C22 F10 48.9(4) . . . . ?
C24 C21 C22 F11A -78.3(4) . . . . ?
C24 C21 C22 F12A 161.0(3) . . . . ?
C24 C21 C22 F11B -46.7(6) . . . . ?
C24 C21 C22 F12B -155.0(7) . . . . ?
C24 C21 C23 F13 -67.6(4) . . . . ?
C24 C21 C23 F15B 45.8(4) . . . . ?
C24 C21 C23 F14B 162.9(4) . . . . ?
C24 C21 C23 F14A -164.6(5) . . . . ?
C24 C21 C23 F15A 89.2(10) . . . . ?
C13 C8 C9 Fe1 -123.9(3) . . . . ?
C13 C8 C9 C10 175.6(3) . . . . ?
C13 C8 C9 C14 0.3(4) . . . . ?
C13 C8 C7 Fe1 123.8(3) . . . . ?
C13 C8 C7 C11 -175.6(3) . . . . ?
C13 C8 C7 C12 -0.5(4) . . . . ?
C23 C21 C22 F10 -70.0(4) . . . . ?
C23 C21 C22 F11A 162.9(3) . . . . ?
C23 C21 C22 F12A 42.2(4) . . . . ?
C23 C21 C22 F11B -165.5(5) . . . . ?
C23 C21 C22 F12B 86.1(7) . . . . ?
C23 C21 C24 F16A 47.4(5) . . . . ?
C23 C21 C24 F18A 166.9(3) . . . . ?
C23 C21 C24 F17A -77.0(4) . . . . ?
C23 C21 C24 F17B -37.3(6) . . . . ?
C23 C21 C24 F18B -160.2(8) . . . . ?
C23 C21 C24 F16B 74.2(8) . . . . ?
C19 C17 C20 F8 -77.7(3) . . . . ?
C19 C17 C20 F9 163.6(3) . . . . ?
C19 C17 C20 F7 41.7(3) . . . . ?
C19 C17 C18 F2 165.3(3) . . . . ?
C19 C17 C18 F1 -73.9(4) . . . . ?
C19 C17 C18 F3 47.2(3) . . . . ?
C19 C17 O1 Al1 35.9(5) . . . . ?
C12 C7 C11 Fe1 124.3(3) . . . . ?
C12 C7 C11 C10 -175.4(3) . . . . ?
C12 C7 C11 C16 0.5(5) . . . . ?
C28B C25 C27 F22 -44.7(8) . . . . ?
C28B C25 C27 F24B 42.3(12) . . . . ?
C28B C25 C27 F23B 160.0(15) . . . . ?
C28B C25 C26 F19 77.2(6) . . . . ?
C28B C25 C26 F21B 165.0(9) . . . . ?
C28B C25 C26 F20B -92.0(12) . . . . ?
O1 Al1 O3 C25 -163.0(3) . . . . ?
O1 Al1 O2 C21 -81.3(4) . . . . ?
O1 Al1 O4 C29 -41.2(4) . . . . ?
O1 C17 C20 F8 45.3(3) . . . . ?
O1 C17 C20 F9 -73.4(3) . . . . ?
O1 C17 C20 F7 164.7(2) . . . . ?
O1 C17 C18 F2 43.3(3) . . . . ?
O1 C17 C18 F1 164.1(3) . . . . ?
O1 C17 C18 F3 -74.8(3) . . . . ?
O1 C17 C19 F5 -75.3(3) . . . . ?
O1 C17 C19 F6 164.9(3) . . . . ?
O1 C17 C19 F4 43.1(4) . . . . ?
C31A C29 C32A F34 77.1(4) . . . . ?
C31A C29 C32A F35A -43.7(3) . . . . ?
C31A C29 C32A F36 -161.4(3) . . . . ?
C31A C29 C30A F28 -43.9(4) . . . . ?
C31A C29 C30A F30A 77.4(4) . . . . ?
C31A C29 C30A F29A -163.3(3) . . . . ?
C32A C29 C31A F33A 75.7(3) . . . . ?
C32A C29 C31A F32A -165.2(3) . . . . ?
C32A C29 C31A F31 -44.5(4) . . . . ?
C32A C29 C30A F28 74.6(4) . . . . ?
C32A C29 C30A F30A -164.1(3) . . . . ?
C32A C29 C30A F29A -44.7(4) . . . . ?
C30A C29 C31A F33A -165.0(3) . . . . ?
C30A C29 C31A F32A -45.8(4) . . . . ?
C30A C29 C31A F31 74.9(3) . . . . ?
C30A C29 C32A F34 -41.7(4) . . . . ?
C30A C29 C32A F35A -162.6(3) . . . . ?
C30A C29 C32A F36 79.8(4) . . . . ?
C31B C29 C32B F34 30(2) . . . . ?
C31B C29 C32B F36 -98.4(13) . . . . ?
C31B C29 C32B F35B 145.3(13) . . . . ?
C31B C29 C30B F28 -75.2(18) . . . . ?
C31B C29 C30B F29B 167(2) . . . . ?
C31B C29 C30B F30B 45(3) . . . . ?
C32B C29 C31B F31 -72(2) . . . . ?
C32B C29 C31B F33B 53(2) . . . . ?
C32B C29 C31B F32B 174.2(19) . . . . ?
C32B C29 C30B F28 44.6(18) . . . . ?
C32B C29 C30B F29B -73(3) . . . . ?
C32B C29 C30B F30B 165(2) . . . . ?
C30B C29 C31B F31 42(2) . . . . ?
C30B C29 C31B F33B 166.3(19) . . . . ?
C30B C29 C31B F32B -73(2) . . . . ?
C30B C29 C32B F34 -87(2) . . . . ?
C30B C29 C32B F36 145.4(16) . . . . ?
C30B C29 C32B F35B 29(2) . . . . ?
