# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cr378_cua_mc_abs
_database_code_depnum_ccdc_archive 'CCDC 2083554'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H30 B Br2 Fe2 P10, Al C16 F36 O4, 0.6[C6H14]'
_chemical_formula_sum            'C39.60 H38.40 Al B Br2 F36 Fe2 O4 P10'
_chemical_formula_weight         1881.31
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         AlBBr2C39.6F36Fe2H38.4O4P10
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   40.0184(7)
_cell_length_b                   9.73790(10)
_cell_length_c                   18.3964(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.870(2)
_cell_angle_gamma                90
_cell_volume                     6450.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13417
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      71.7380
_cell_measurement_theta_min      4.3000
_shelx_estimated_absorpt_T_max   0.641
_shelx_estimated_absorpt_T_min   0.142
_exptl_absorpt_coefficient_mu    8.892
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3688
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 0 12 0.0553
14 0 -12 0.0553
0 6 -1 0.1725
0 -6 1 0.1725
-22 -1 10 0.0704
24 0 -1 0.0286
-24 0 1 0.0541
16 1 -11 0.0529
19 1 3 0.0248
-23 -2 1 0.0473
-5 0 -9 0.0638
23 1 0 0.0116
24 2 -1 0.0068
-9 -1 12 0.0688
1 -5 -6 0.1431

_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.055
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-13.8677 0.2019 11.8596 0.1975 0.0130 0.9802
13.8677 -0.2019 -11.8596 -0.1975 -0.0130 -0.9802
0.4118 6.3032 -0.9037 0.9683 0.0777 -0.2374
-0.4118 -6.3032 0.9037 -0.9683 -0.0777 0.2374
-21.6693 -1.0461 9.9944 -0.0373 0.4255 0.9042
24.3756 0.4037 -1.2476 0.0782 -0.9723 -0.2203
-24.4906 -0.4178 1.4101 -0.0780 0.9691 0.2339
16.4043 1.0894 -11.4127 0.0143 -0.1322 -0.9911
18.7060 1.2962 3.3699 0.2814 -0.9491 0.1412
-23.4348 -1.6735 1.0464 -0.2778 0.9318 0.2337
-5.3387 -0.2901 -9.4353 -0.2006 0.6847 -0.7007
23.2941 0.9681 -0.2158 0.1807 -0.9720 -0.1500
23.5893 1.6770 -1.2568 0.2752 -0.9281 -0.2508
-8.5011 -0.8317 11.7611 0.0426 -0.2188 0.9748
0.5081 -5.3306 -5.8716 -0.9216 0.2215 -0.3187

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23789
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.039
_diffrn_reflns_theta_min         4.346
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -23.00   1.00   15.00    --  -40.53 122.00 -46.00   61
  2  ω    -40.00  27.00   1.00   15.00    --   40.53 -19.00  30.00   67
  3  ω    -41.00  27.00   1.00   15.00    --   40.53 -19.00 -30.00   68
  4  ω     34.00  71.00   1.00   50.00    --  104.28 -61.00 120.00   37
  5  ω     89.00 171.00   1.00   50.00    --  104.28 111.00  60.00   82
  6  ω     19.00  72.00   1.00   50.00    --  104.28 -90.00-107.10   53
  7  ω     30.00  57.00   1.00   50.00    --  104.28 -61.00  60.00   27
  8  ω     81.00 120.00   1.00   50.00    --  104.28 -90.00-107.10   39
  9  ω     77.00 175.00   1.00   50.00    --  104.28  45.00-150.00   98
 10  ω     21.00 142.00   1.00   50.00    --  104.28 -91.00   1.66  121
 11  ω    -98.00 -18.00   1.00   15.00    --  -41.53 125.00-180.00   80
 12  ω    -39.00  27.00   1.00   15.00    --   41.53 -19.00  90.00   66
 13  ω      5.00  48.00   1.00   15.00    --   41.53 -57.00 120.00   43
 14  ω     79.00 171.00   1.00   50.00    --  104.28 111.00  30.00   92
 15  ω     71.00 105.00   1.00   50.00    --  104.28  77.00 120.00   34
 16  ω    111.00 143.00   1.00   50.00    --  104.28  77.00 120.00   32
 17  ω     21.00  72.00   1.00   50.00    --  104.28 -95.00 -30.00   51
 18  ω    100.00 173.00   1.00   50.00    --  104.28 111.00 150.00   73
 19  ω     89.00 176.00   1.00   50.00    --  104.28  45.00   0.00   87
 20  ω     70.00 124.00   1.00   50.00    --  104.28 -91.00 143.38   54
 21  ω     25.00  51.00   1.00   50.00    --  104.28 -91.00 143.38   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0014287702
_diffrn_orient_matrix_UB_12      0.1557723336
_diffrn_orient_matrix_UB_13      0.0156673275
_diffrn_orient_matrix_UB_21      -0.0425174030
_diffrn_orient_matrix_UB_22      0.0081088508
_diffrn_orient_matrix_UB_23      -0.0487590236
_diffrn_orient_matrix_UB_31      -0.0046290415
_diffrn_orient_matrix_UB_32      -0.0262311028
_diffrn_orient_matrix_UB_33      0.0776865501
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                11912
_reflns_number_total             12143
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (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    ?
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.386(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         12143
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.037
_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)+(0.0701P)²+10.3961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.614(5)
 0.386(5)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F19-C30A \\sim F21A-C30A \\sim F20A-C30A \\sim F21B-C30B \\sim F19-C30B \\sim
F20B-C30B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O3 \\sim C29 \\sim C31B \\sim F22B \\sim F23B \\sim F24 \\sim C30B \\sim F19
\\sim F20B \\sim F21B \\sim C32B \\sim F26B \\sim F27B: within 1.9A with sigma
of 0.01 and sigma for terminal atoms of 0.01 within 1.9A
5. Others
 Fixed Sof: F20A(0.68) F27A(0.68) F23A(0.68) F22A(0.68) F26A(0.68) F21A(0.68)
 C30A(0.68) C32A(0.68) C31A(0.68) C31B(0.32) F22B(0.32) F23B(0.32) C30B(0.32)
 F20B(0.32) F21B(0.32) C32B(0.32) F26B(0.32) F27B(0.32)
6.a Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C16(H16A,H16B,
 H16C), C19(H19A,H19B,H19C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C7(H7A,H7B,
 H7C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br1 Br 0.47359(2) 0.79752(7) 0.68586(4) 0.03412(17) Uani 1 1 d . . . . .
Br2 Br 0.53092(2) 0.52630(7) 0.75888(5) 0.03670(18) Uani 1 1 d . . . . .
Fe2 Fe 0.41395(2) 0.42528(9) 0.74508(5) 0.01816(18) Uani 1 1 d . . . . .
Fe1 Fe 0.57557(2) 0.92774(10) 0.92575(5) 0.01988(19) Uani 1 1 d . . . . .
P1 P 0.52816(4) 0.77140(16) 0.87691(9) 0.0243(3) Uani 1 1 d . . . . .
P6 P 0.46173(4) 0.57606(16) 0.80387(9) 0.0234(3) Uani 1 1 d . . . . .
P7 P 0.40891(4) 0.66323(17) 0.77022(10) 0.0269(3) Uani 1 1 d . . . . .
P10 P 0.47158(5) 0.38384(18) 0.86124(10) 0.0300(3) Uani 1 1 d . . . . .
P5 P 0.51153(4) 0.97061(18) 0.89189(10) 0.0296(3) Uani 1 1 d . . . . .
P9 P 0.42278(5) 0.3586(2) 0.87713(10) 0.0352(4) Uani 1 1 d . . . . .
Al1 Al 0.71134(4) 0.16098(17) 0.71434(9) 0.0165(3) Uani 1 1 d . . . . .
P8 P 0.38555(5) 0.5234(2) 0.82279(10) 0.0319(3) Uani 1 1 d . . . . .
P4 P 0.54992(6) 1.0160(2) 1.01107(11) 0.0414(5) Uani 1 1 d . . . . .
P2 P 0.57660(5) 0.6958(2) 0.97200(11) 0.0389(4) Uani 1 1 d . . . . .
P3 P 0.58882(6) 0.8537(3) 1.05905(10) 0.0469(6) Uani 1 1 d . . . . .
F13 F 0.80688(11) 0.1186(5) 0.8648(3) 0.0384(9) Uani 1 1 d . . . . .
F12 F 0.75439(12) 0.2129(4) 0.9074(2) 0.0355(9) Uani 1 1 d . . . . .
F10 F 0.78717(13) 0.0624(5) 0.9958(2) 0.0432(11) Uani 1 1 d . . . . .
O1 O 0.74869(12) 0.2272(4) 0.7018(2) 0.0219(8) Uani 1 1 d . . . . .
F7 F 0.81629(13) 0.3808(6) 0.6541(3) 0.0476(11) Uani 1 1 d . . . . .
F18 F 0.71015(13) -0.1757(4) 0.8517(3) 0.0411(10) Uani 1 1 d . . . . .
O2 O 0.72823(12) 0.0323(5) 0.7858(2) 0.0239(8) Uani 1 1 d . . . . .
F9 F 0.82387(12) 0.3348(6) 0.7754(3) 0.0520(13) Uani 1 1 d . . . . .
F16 F 0.76505(15) -0.2007(5) 0.9486(3) 0.0493(12) Uani 1 1 d . . . . .
F8 F 0.80904(13) 0.1740(5) 0.6874(3) 0.0450(11) Uani 1 1 d . . . . .
F17 F 0.75439(16) -0.2493(5) 0.8260(3) 0.0476(11) Uani 1 1 d . . . . .
O4 O 0.69095(12) 0.2952(5) 0.7411(2) 0.0237(8) Uani 1 1 d . . . . .
F14 F 0.79107(14) -0.0558(6) 0.7855(3) 0.0464(11) Uani 1 1 d . . . . .
F36 F 0.70693(14) 0.4851(6) 0.8505(3) 0.0529(13) Uani 1 1 d . . . . .
F11 F 0.72765(13) 0.0528(5) 0.9440(3) 0.0436(11) Uani 1 1 d . . . . .
F25 F 0.62489(16) 0.1309(6) 0.4846(3) 0.0588(14) Uani 1 1 d . . . . .
F4 F 0.70403(12) 0.3239(6) 0.5548(3) 0.0544(14) Uani 1 1 d . . . . .
F20A F 0.6340(4) -0.2369(15) 0.5691(14) 0.047(4) Uani 0.68 1 d D . P A 1
F15 F 0.81930(13) -0.0833(6) 0.9149(3) 0.0549(13) Uani 1 1 d . . . . .
F31 F 0.61080(14) 0.2487(8) 0.6349(4) 0.0711(19) Uani 1 1 d . . . . .
F32 F 0.64210(16) 0.4187(8) 0.6104(3) 0.0642(16) Uani 1 1 d . . . . .
F29 F 0.64693(18) 0.1287(5) 0.7763(5) 0.0673(17) Uani 1 1 d . . . . .
F6 F 0.74591(15) 0.4558(7) 0.5488(4) 0.0690(19) Uani 1 1 d . . . . .
F2 F 0.76582(17) 0.4590(6) 0.7865(4) 0.0596(15) Uani 1 1 d . . . . .
F27A F 0.6708(3) 0.0631(13) 0.4642(6) 0.048(3) Uani 0.68 1 d . . P B 1
F23A F 0.6936(3) -0.2028(12) 0.5290(6) 0.046(3) Uani 0.68 1 d . . P C 1
F35 F 0.67265(19) 0.5869(5) 0.7327(4) 0.0638(15) Uani 1 1 d . . . . .
F28 F 0.67201(19) 0.2754(7) 0.8770(3) 0.0678(17) Uani 1 1 d . . . . .
F34 F 0.65010(18) 0.5335(7) 0.8200(4) 0.0776(19) Uani 1 1 d . . . . .
F5 F 0.75150(16) 0.2337(7) 0.5458(3) 0.0574(14) Uani 1 1 d . . . . .
F3 F 0.72266(17) 0.5186(5) 0.6697(5) 0.0702(18) Uani 1 1 d . . . . .
F30 F 0.61331(18) 0.2919(7) 0.7840(5) 0.0706(18) Uani 1 1 d . . . . .
F1 F 0.78000(19) 0.5671(5) 0.7023(5) 0.0718(19) Uani 1 1 d . . . . .
F22A F 0.7125(3) -0.1933(9) 0.6574(5) 0.050(2) Uani 0.68 1 d . . P C 1
C4 C 0.57914(16) 1.0471(7) 0.8341(4) 0.0282(14) Uani 1 1 d . . . . .
F26A F 0.6273(4) -0.0824(18) 0.4414(9) 0.051(3) Uani 0.68 1 d . . P B 1
C11 C 0.40970(16) 0.3990(6) 0.6274(3) 0.0225(12) Uani 1 1 d . . . . .
F33 F 0.60503(16) 0.4671(9) 0.6628(4) 0.083(2) Uani 1 1 d . . . . .
C18 C 0.35116(18) 0.5517(7) 0.5753(4) 0.0283(13) Uani 1 1 d . . . . .
H18A H 0.328216 0.555123 0.582105 0.042 Uiso 1 1 calc R U . . .
H18B H 0.345018 0.540530 0.517889 0.042 Uiso 1 1 calc R U . . .
H18C H 0.365085 0.637153 0.595321 0.042 Uiso 1 1 calc R U . . .
C13 C 0.36394(16) 0.3289(6) 0.6643(3) 0.0213(11) Uani 1 1 d . . . . .
C15 C 0.42170(16) 0.2735(7) 0.6727(4) 0.0255(12) Uani 1 1 d . . . . .
C12 C 0.37424(16) 0.4331(6) 0.6218(3) 0.0220(11) Uani 1 1 d . . . . .
C2 C 0.62542(17) 1.0377(8) 0.9633(4) 0.0302(14) Uani 1 1 d . . . . .
C17 C 0.42889(19) 0.4693(9) 0.5841(4) 0.0342(15) Uani 1 1 d . . . . .
H17A H 0.420646 0.565045 0.573693 0.051 Uiso 1 1 calc R U . . .
H17B H 0.422819 0.422432 0.532736 0.051 Uiso 1 1 calc R U . . .
H17C H 0.455795 0.466424 0.617508 0.051 Uiso 1 1 calc R U . . .
C3 C 0.59588(18) 1.1179(7) 0.9094(4) 0.0276(13) Uani 1 1 d . . . . .
C27 C 0.79367(19) -0.0069(8) 0.8565(4) 0.0334(15) Uani 1 1 d . . . . .
C25 C 0.75487(18) -0.0110(6) 0.8575(4) 0.0239(12) Uani 1 1 d . . . . .
C24 C 0.80313(19) 0.3074(8) 0.6981(4) 0.0320(14) Uani 1 1 d . . . . .
C8 C 0.5858(3) 1.2577(9) 0.9265(7) 0.054(2) Uani 1 1 d . . . . .
H8A H 0.558915 1.270612 0.897114 0.082 Uiso 1 1 calc R U . . .
H8B H 0.598530 1.327028 0.908962 0.082 Uiso 1 1 calc R U . . .
H8C H 0.593465 1.267344 0.984599 0.082 Uiso 1 1 calc R U . . .
C1 C 0.62767(17) 0.9168(7) 0.9234(4) 0.0300(13) Uani 1 1 d . . . . .
C16 C 0.4561(2) 0.1962(8) 0.6857(5) 0.0375(16) Uani 1 1 d . . . . .
H16A H 0.475476 0.261102 0.689310 0.056 Uiso 1 1 calc R U . . .
H16B H 0.450701 0.133422 0.640334 0.056 Uiso 1 1 calc R U . . .
H16C H 0.464659 0.143500 0.736000 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7461(2) -0.1620(7) 0.8717(4) 0.0349(15) Uani 1 1 d . . . . .
F21A F 0.6072(2) -0.0508(10) 0.5757(6) 0.0543(19) Uani 0.68 1 d D . P A 1
C26 C 0.7566(2) 0.0816(8) 0.9276(4) 0.0300(14) Uani 1 1 d . . . . .
C33 C 0.66129(18) 0.3518(7) 0.7463(4) 0.0269(13) Uani 1 1 d . . . . .
C19 C 0.32716(18) 0.3174(8) 0.6666(4) 0.0329(14) Uani 1 1 d . . . . .
H19A H 0.330354 0.271141 0.716490 0.049 Uiso 1 1 calc R U . . .
H19B H 0.310086 0.264196 0.619920 0.049 Uiso 1 1 calc R U . . .
H19C H 0.316919 0.409467 0.664819 0.049 Uiso 1 1 calc R U . . .
C14 C 0.39352(18) 0.2308(6) 0.6954(3) 0.0235(12) Uani 1 1 d . . . . .
C5 C 0.59891(19) 0.9206(8) 0.8437(4) 0.0316(14) Uani 1 1 d . . . . .
C9 C 0.5480(2) 1.0974(11) 0.7582(5) 0.051(2) Uani 1 1 d . . . . .
H9A H 0.531936 1.020020 0.729716 0.076 Uiso 1 1 calc R U . . .
H9B H 0.558062 1.139390 0.723534 0.076 Uiso 1 1 calc R U . . .
H9C H 0.533500 1.165674 0.771371 0.076 Uiso 1 1 calc R U . . .
C20 C 0.3933(2) 0.0986(7) 0.7380(5) 0.0382(16) Uani 1 1 d . . . . .
H20A H 0.418839 0.073647 0.775132 0.057 Uiso 1 1 calc R U . . .
H20B H 0.382336 0.025381 0.697941 0.057 Uiso 1 1 calc R U . . .
H20C H 0.378631 0.110730 0.768410 0.057 Uiso 1 1 calc R U . . .
C21 C 0.76166(17) 0.3307(6) 0.6730(4) 0.0239(12) Uani 1 1 d . . . . .
B1 B 0.4991(2) 0.6671(8) 0.7762(4) 0.0260(13) Uani 1 1 d . . . . .
C22 C 0.7571(2) 0.4711(8) 0.7076(6) 0.047(2) Uani 1 1 d . . . . .
C7 C 0.6525(3) 1.0805(11) 1.0474(5) 0.055(2) Uani 1 1 d . . . . .
H7A H 0.639129 1.130100 1.073115 0.082 Uiso 1 1 calc R U . . .
H7B H 0.671477 1.140480 1.044419 0.082 Uiso 1 1 calc R U . . .
H7C H 0.664297 0.998803 1.079386 0.082 Uiso 1 1 calc R U . . .
C10 C 0.5926(3) 0.8217(11) 0.7769(6) 0.054(2) Uani 1 1 d . . . . .
H10A H 0.606275 0.852512 0.746685 0.081 Uiso 1 1 calc R U . . .
H10B H 0.566051 0.817243 0.740446 0.081 Uiso 1 1 calc R U . . .
H10C H 0.601464 0.730453 0.799601 0.081 Uiso 1 1 calc R U . . .
C6 C 0.6568(2) 0.8089(11) 0.9569(7) 0.060(3) Uani 1 1 d . . . . .
H6A H 0.645918 0.718920 0.935956 0.091 Uiso 1 1 calc R U . . .
H6B H 0.667096 0.808731 1.015968 0.091 Uiso 1 1 calc R U . . .
H6C H 0.676709 0.828097 0.940781 0.091 Uiso 1 1 calc R U . . .
C23 C 0.7406(2) 0.3371(10) 0.5788(5) 0.046(2) Uani 1 1 d . . . . .
C35 C 0.6290(3) 0.3705(12) 0.6619(6) 0.060(2) Uani 1 1 d . . . . .
C34 C 0.6489(3) 0.2613(10) 0.7987(6) 0.054(2) Uani 1 1 d . . . . .
C30A C 0.6398(3) -0.1133(12) 0.6015(6) 0.042(3) Uani 0.68 1 d D . P A 1
C32A C 0.6475(4) 0.0216(13) 0.4924(6) 0.040(3) Uani 0.68 1 d . . P B 1
C31A C 0.7012(3) -0.1191(11) 0.5911(7) 0.033(2) Uani 0.68 1 d . . P C 1
C36 C 0.6731(3) 0.4920(10) 0.7880(7) 0.059(2) Uani 1 1 d . . . . .
O3 O 0.67779(12) 0.0866(4) 0.6278(2) 0.0225(8) Uani 1 1 d . U . . .
C29 C 0.6672(2) -0.0252(7) 0.5805(4) 0.0290(13) Uani 1 1 d . U . . .
C31B C 0.6926(8) -0.050(3) 0.5416(16) 0.043(4) Uani 0.32 1 d . U P A 2
F22B F 0.6876(7) 0.049(3) 0.4826(15) 0.050(5) Uani 0.32 1 d . U P A 2
F23B F 0.6858(10) -0.169(3) 0.5039(17) 0.055(6) Uani 0.32 1 d . U P A 2
F24 F 0.72871(14) -0.0404(5) 0.5962(3) 0.0499(12) Uani 1 1 d . U . . .
C30B C 0.6623(6) -0.149(2) 0.6218(11) 0.033(3) Uani 0.32 1 d D U P A 2
F19 F 0.65173(16) -0.1238(5) 0.6794(3) 0.0485(12) Uani 1 1 d D U . . .
F20B F 0.6958(5) -0.2014(18) 0.6656(11) 0.043(4) Uani 0.32 1 d D U P A 2
F21B F 0.6437(10) -0.254(3) 0.577(3) 0.040(6) Uani 0.32 1 d D U P A 2
C32B C 0.6252(9) 0.019(3) 0.5075(16) 0.052(5) Uani 0.32 1 d . U P A 2
F26B F 0.6011(5) 0.002(2) 0.5354(12) 0.056(4) Uani 0.32 1 d . U P A 2
F27B F 0.6168(9) -0.069(5) 0.450(2) 0.058(7) Uani 0.32 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 B1 1.984(7) . ?
Br2 B1 1.990(8) . ?
Fe2 P6 2.2753(17) . ?
Fe2 P7 2.3885(19) . ?
Fe2 P10 2.3972(17) . ?
Fe2 P9 2.3871(19) . ?
Fe2 P8 2.3802(18) . ?
Fe2 C11 2.111(6) . ?
Fe2 C13 2.121(5) . ?
Fe2 C15 2.101(6) . ?
Fe2 C12 2.129(5) . ?
Fe2 C14 2.107(6) . ?
Fe1 P1 2.2883(17) . ?
Fe1 P5 2.3953(18) . ?
Fe1 P4 2.379(2) . ?
Fe1 P2 2.407(2) . ?
Fe1 P3 2.3833(19) . ?
Fe1 C4 2.103(6) . ?
Fe1 C2 2.098(6) . ?
Fe1 C3 2.096(7) . ?
Fe1 C1 2.107(6) . ?
Fe1 C5 2.095(6) . ?
P1 P5 2.108(2) . ?
P1 P2 2.098(2) . ?
P1 B1 1.985(7) . ?
P6 P7 2.105(2) . ?
P6 P10 2.100(2) . ?
P6 B1 1.985(8) . ?
P7 P8 2.110(3) . ?
P10 P9 2.111(3) . ?
P5 P4 2.103(3) . ?
P9 P8 2.120(3) . ?
Al1 O1 1.733(4) . ?
Al1 O2 1.726(4) . ?
Al1 O4 1.722(5) . ?
Al1 O3 1.731(4) . ?
P4 P3 2.121(4) . ?
P2 P3 2.117(3) . ?
F13 C27 1.314(9) . ?
F12 C26 1.324(8) . ?
F10 C26 1.327(8) . ?
O1 C21 1.344(7) . ?
F7 C24 1.348(8) . ?
F18 C28 1.329(10) . ?
O2 C25 1.352(7) . ?
F9 C24 1.324(9) . ?
F16 C28 1.336(8) . ?
F8 C24 1.350(9) . ?
F17 C28 1.334(9) . ?
O4 C33 1.350(8) . ?
F14 C27 1.350(9) . ?
F36 C36 1.343(13) . ?
F11 C26 1.349(8) . ?
F25 C32A 1.364(15) . ?
F25 C32B 1.16(3) . ?
F4 C23 1.339(9) . ?
F20A C30A 1.318(14) . ?
F15 C27 1.341(8) . ?
F31 C35 1.368(14) . ?
F32 C35 1.351(12) . ?
F29 C34 1.348(12) . ?
F6 C23 1.337(10) . ?
F2 C22 1.341(12) . ?
F27A C32A 1.311(18) . ?
F23A C31A 1.327(15) . ?
F35 C36 1.369(12) . ?
F28 C34 1.336(13) . ?
F34 C36 1.352(11) . ?
F5 C23 1.342(12) . ?
F3 C22 1.327(11) . ?
F30 C34 1.360(12) . ?
F1 C22 1.342(9) . ?
F22A C31A 1.317(15) . ?
C4 C3 1.425(10) . ?
C4 C5 1.433(10) . ?
C4 C9 1.492(9) . ?
F26A C32A 1.38(2) . ?
C11 C15 1.439(9) . ?
C11 C12 1.416(9) . ?
C11 C17 1.492(9) . ?
F33 C35 1.350(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C12 1.493(8) . ?
C13 C12 1.446(9) . ?
C13 C19 1.495(8) . ?
C13 C14 1.432(9) . ?
C15 C16 1.493(9) . ?
C15 C14 1.425(9) . ?
C2 C3 1.403(10) . ?
C2 C1 1.411(11) . ?
C2 C7 1.510(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C3 C8 1.492(11) . ?
C27 C25 1.562(9) . ?
C25 C28 1.559(9) . ?
C25 C26 1.550(9) . ?
C24 C21 1.533(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 C5 1.416(10) . ?
C1 C6 1.489(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
F21A C30A 1.329(13) . ?
C33 C35 1.535(12) . ?
C33 C34 1.540(11) . ?
C33 C36 1.536(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 C20 1.508(8) . ?
C5 C10 1.494(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.551(10) . ?
C21 C23 1.563(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C30A C29 1.566(13) . ?
C30A F19 1.301(11) . ?
C32A C29 1.530(12) . ?
C31A C29 1.579(12) . ?
C31A F24 1.312(12) . ?
O3 C29 1.343(8) . ?
C29 C31B 1.50(3) . ?
C29 C30B 1.48(2) . ?
C29 C32B 1.68(3) . ?
C31B F22B 1.39(4) . ?
C31B F23B 1.32(4) . ?
C31B F24 1.36(3) . ?
C30B F19 1.322(16) . ?
C30B F20B 1.332(19) . ?
C30B F21B 1.33(2) . ?
C32B F26B 1.29(4) . ?
C32B F27B 1.29(4) . ?

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
P6 Fe2 P7 53.59(6) . . ?
P6 Fe2 P10 53.34(6) . . ?
P6 Fe2 P9 88.35(7) . . ?
P6 Fe2 P8 88.74(6) . . ?
P7 Fe2 P10 96.91(7) . . ?
P9 Fe2 P7 93.12(7) . . ?
P9 Fe2 P10 52.36(7) . . ?
P8 Fe2 P7 52.53(6) . . ?
P8 Fe2 P10 93.32(7) . . ?
P8 Fe2 P9 52.80(7) . . ?
C11 Fe2 P6 103.91(17) . . ?
C11 Fe2 P7 109.88(18) . . ?
C11 Fe2 P10 120.62(17) . . ?
C11 Fe2 P9 156.96(18) . . ?
C11 Fe2 P8 144.91(17) . . ?
C11 Fe2 C13 66.3(2) . . ?
C11 Fe2 C12 39.0(2) . . ?
C13 Fe2 P6 163.50(17) . . ?
C13 Fe2 P7 115.55(17) . . ?
C13 Fe2 P10 142.82(17) . . ?
C13 Fe2 P9 105.57(17) . . ?
C13 Fe2 P8 92.68(17) . . ?
C13 Fe2 C12 39.8(2) . . ?
C15 Fe2 P6 115.44(18) . . ?
C15 Fe2 P7 148.61(19) . . ?
C15 Fe2 P10 95.50(16) . . ?
C15 Fe2 P9 117.14(19) . . ?
C15 Fe2 P8 154.70(19) . . ?
C15 Fe2 C11 40.0(2) . . ?
C15 Fe2 C13 66.4(2) . . ?
C15 Fe2 C12 66.3(2) . . ?
C15 Fe2 C14 39.6(3) . . ?
C12 Fe2 P6 124.42(17) . . ?
C12 Fe2 P7 94.86(18) . . ?
C12 Fe2 P10 159.47(18) . . ?
C12 Fe2 P9 143.55(17) . . ?
C12 Fe2 P8 107.19(17) . . ?
C14 Fe2 P6 150.81(19) . . ?
C14 Fe2 P7 155.02(19) . . ?
C14 Fe2 P10 105.99(18) . . ?
C14 Fe2 P9 93.08(17) . . ?
C14 Fe2 P8 115.11(19) . . ?
C14 Fe2 C11 66.7(2) . . ?
C14 Fe2 C13 39.6(2) . . ?
C14 Fe2 C12 66.6(2) . . ?
P1 Fe1 P5 53.43(6) . . ?
P1 Fe1 P4 88.68(7) . . ?
P1 Fe1 P2 52.99(6) . . ?
P1 Fe1 P3 88.67(7) . . ?
P5 Fe1 P2 96.13(7) . . ?
P4 Fe1 P5 52.27(7) . . ?
P4 Fe1 P2 92.94(8) . . ?
P4 Fe1 P3 52.90(9) . . ?
P3 Fe1 P5 93.02(8) . . ?
P3 Fe1 P2 52.46(8) . . ?
C4 Fe1 P1 112.81(19) . . ?
C4 Fe1 P5 97.72(17) . . ?
C4 Fe1 P4 121.9(2) . . ?
C4 Fe1 P2 143.6(2) . . ?
C4 Fe1 P3 158.4(2) . . ?
C4 Fe1 C1 66.3(2) . . ?
C2 Fe1 P1 167.2(2) . . ?
C2 Fe1 P5 138.8(2) . . ?
C2 Fe1 P4 102.7(2) . . ?
C2 Fe1 P2 119.7(2) . . ?
C2 Fe1 P3 93.62(19) . . ?
C2 Fe1 C4 66.1(2) . . ?
C2 Fe1 C1 39.2(3) . . ?
C3 Fe1 P1 147.0(2) . . ?
C3 Fe1 P5 104.28(19) . . ?
C3 Fe1 P4 94.70(19) . . ?
C3 Fe1 P2 158.69(19) . . ?
C3 Fe1 P3 119.3(2) . . ?
C3 Fe1 C4 39.7(3) . . ?
C3 Fe1 C2 39.1(3) . . ?
C3 Fe1 C1 66.0(3) . . ?
C1 Fe1 P1 128.1(2) . . ?
C1 Fe1 P5 163.66(19) . . ?
C1 Fe1 P4 138.4(2) . . ?
C1 Fe1 P2 95.46(19) . . ?
C1 Fe1 P3 103.2(2) . . ?
C5 Fe1 P1 104.4(2) . . ?
C5 Fe1 P5 125.5(2) . . ?
C5 Fe1 P4 160.7(2) . . ?
C5 Fe1 P2 106.2(2) . . ?
C5 Fe1 P3 139.7(2) . . ?
C5 Fe1 C4 39.9(3) . . ?
C5 Fe1 C2 66.1(3) . . ?
C5 Fe1 C3 66.6(3) . . ?
C5 Fe1 C1 39.4(3) . . ?
P5 P1 Fe1 65.88(7) . . ?
P2 P1 Fe1 66.42(7) . . ?
P2 P1 P5 116.33(10) . . ?
B1 P1 Fe1 139.1(2) . . ?
B1 P1 P5 120.2(2) . . ?
B1 P1 P2 123.5(2) . . ?
P7 P6 Fe2 65.96(6) . . ?
P10 P6 Fe2 66.31(6) . . ?
P10 P6 P7 116.83(10) . . ?
B1 P6 Fe2 137.4(2) . . ?
B1 P6 P7 121.1(2) . . ?
B1 P6 P10 122.0(2) . . ?
P6 P7 Fe2 60.46(6) . . ?
P6 P7 P8 101.17(10) . . ?
P8 P7 Fe2 63.53(7) . . ?
P6 P10 Fe2 60.36(6) . . ?
P6 P10 P9 101.03(10) . . ?
P9 P10 Fe2 63.57(7) . . ?
P1 P5 Fe1 60.69(6) . . ?
P4 P5 Fe1 63.47(7) . . ?
P4 P5 P1 101.59(11) . . ?
P10 P9 Fe2 64.07(7) . . ?
P10 P9 P8 110.42(10) . . ?
P8 P9 Fe2 63.43(7) . . ?
O2 Al1 O1 107.3(2) . . ?
O2 Al1 O3 106.6(2) . . ?
O4 Al1 O1 107.4(2) . . ?
O4 Al1 O2 114.2(2) . . ?
O4 Al1 O3 107.8(2) . . ?
O3 Al1 O1 113.7(2) . . ?
P7 P8 Fe2 63.94(7) . . ?
P7 P8 P9 110.11(10) . . ?
P9 P8 Fe2 63.76(7) . . ?
P5 P4 Fe1 64.26(7) . . ?
P5 P4 P3 110.30(12) . . ?
P3 P4 Fe1 63.65(8) . . ?
P1 P2 Fe1 60.59(7) . . ?
P1 P2 P3 101.56(12) . . ?
P3 P2 Fe1 63.19(8) . . ?
P4 P3 Fe1 63.45(7) . . ?
P2 P3 Fe1 64.36(7) . . ?
P2 P3 P4 109.92(10) . . ?
C21 O1 Al1 146.6(4) . . ?
C25 O2 Al1 148.2(4) . . ?
C33 O4 Al1 150.6(4) . . ?
C3 C4 Fe1 69.9(3) . . ?
C3 C4 C5 107.3(6) . . ?
C3 C4 C9 126.7(7) . . ?
C5 C4 Fe1 69.7(3) . . ?
C5 C4 C9 126.0(7) . . ?
C9 C4 Fe1 127.6(5) . . ?
C15 C11 Fe2 69.6(3) . . ?
C15 C11 C17 125.4(6) . . ?
C12 C11 Fe2 71.2(3) . . ?
C12 C11 C15 108.2(5) . . ?
C12 C11 C17 125.9(6) . . ?
C17 C11 Fe2 131.4(4) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
C12 C13 Fe2 70.4(3) . . ?
C12 C13 C19 125.7(6) . . ?
C19 C13 Fe2 130.7(4) . . ?
C14 C13 Fe2 69.7(3) . . ?
C14 C13 C12 107.7(5) . . ?
C14 C13 C19 126.2(6) . . ?
C11 C15 Fe2 70.4(3) . . ?
C11 C15 C16 124.9(6) . . ?
C16 C15 Fe2 129.3(5) . . ?
C14 C15 Fe2 70.4(3) . . ?
C14 C15 C11 108.1(5) . . ?
C14 C15 C16 126.7(6) . . ?
C11 C12 Fe2 69.8(3) . . ?
C11 C12 C18 125.0(6) . . ?
C11 C12 C13 108.0(5) . . ?
C18 C12 Fe2 128.7(4) . . ?
C13 C12 Fe2 69.8(3) . . ?
C13 C12 C18 127.0(6) . . ?
C3 C2 Fe1 70.4(4) . . ?
C3 C2 C1 108.8(6) . . ?
C3 C2 C7 125.2(8) . . ?
C1 C2 Fe1 70.8(4) . . ?
C1 C2 C7 125.7(8) . . ?
C7 C2 Fe1 129.2(5) . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C3 Fe1 70.4(4) . . ?
C4 C3 C8 126.2(7) . . ?
C2 C3 Fe1 70.5(4) . . ?
C2 C3 C4 108.1(6) . . ?
C2 C3 C8 125.5(8) . . ?
C8 C3 Fe1 128.2(5) . . ?
F13 C27 F14 107.3(6) . . ?
F13 C27 F15 107.1(6) . . ?
F13 C27 C25 112.0(6) . . ?
F14 C27 C25 110.2(6) . . ?
F15 C27 F14 106.8(6) . . ?
F15 C27 C25 113.1(6) . . ?
O2 C25 C27 110.1(5) . . ?
O2 C25 C28 108.6(5) . . ?
O2 C25 C26 111.2(5) . . ?
C28 C25 C27 108.8(6) . . ?
C26 C25 C27 108.1(5) . . ?
C26 C25 C28 110.0(5) . . ?
F7 C24 F8 106.5(6) . . ?
F7 C24 C21 113.3(6) . . ?
F9 C24 F7 108.2(6) . . ?
F9 C24 F8 106.4(6) . . ?
F9 C24 C21 112.4(6) . . ?
F8 C24 C21 109.6(6) . . ?
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 . . ?
C2 C1 Fe1 70.0(4) . . ?
C2 C1 C5 108.0(6) . . ?
C2 C1 C6 126.2(8) . . ?
C5 C1 Fe1 69.8(3) . . ?
C5 C1 C6 125.7(8) . . ?
C6 C1 Fe1 129.2(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F18 C28 F16 108.0(6) . . ?
F18 C28 F17 107.3(6) . . ?
F18 C28 C25 110.1(6) . . ?
F16 C28 C25 112.2(6) . . ?
F17 C28 F16 107.8(6) . . ?
F17 C28 C25 111.2(6) . . ?
F12 C26 F10 108.9(6) . . ?
F12 C26 F11 107.7(6) . . ?
F12 C26 C25 110.8(5) . . ?
F10 C26 F11 106.7(5) . . ?
F10 C26 C25 113.1(6) . . ?
F11 C26 C25 109.5(5) . . ?
O4 C33 C35 110.7(6) . . ?
O4 C33 C34 110.2(6) . . ?
O4 C33 C36 108.1(6) . . ?
C35 C33 C34 110.0(7) . . ?
C35 C33 C36 109.8(8) . . ?
C36 C33 C34 107.9(7) . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C14 Fe2 70.8(3) . . ?
C13 C14 C20 125.9(6) . . ?
C15 C14 Fe2 70.0(3) . . ?
C15 C14 C13 108.0(5) . . ?
C15 C14 C20 125.8(6) . . ?
C20 C14 Fe2 129.2(4) . . ?
C4 C5 Fe1 70.3(3) . . ?
C4 C5 C10 124.6(7) . . ?
C1 C5 Fe1 70.8(4) . . ?
C1 C5 C4 107.8(6) . . ?
C1 C5 C10 127.2(8) . . ?
C10 C5 Fe1 130.3(5) . . ?
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 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C24 108.9(5) . . ?
O1 C21 C22 111.4(5) . . ?
O1 C21 C23 110.7(5) . . ?
C24 C21 C22 108.2(6) . . ?
C24 C21 C23 109.1(6) . . ?
C22 C21 C23 108.5(7) . . ?
Br1 B1 Br2 116.0(4) . . ?
Br1 B1 P1 109.4(4) . . ?
Br1 B1 P6 109.4(3) . . ?
P1 B1 Br2 110.2(3) . . ?
P1 B1 P6 100.9(3) . . ?
P6 B1 Br2 109.9(4) . . ?
F2 C22 F1 106.1(8) . . ?
F2 C22 C21 110.1(7) . . ?
F3 C22 F2 108.6(7) . . ?
F3 C22 F1 107.7(7) . . ?
F3 C22 C21 111.9(7) . . ?
F1 C22 C21 112.2(6) . . ?
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 . . ?
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 . . ?
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 . . ?
F4 C23 F5 107.6(7) . . ?
F4 C23 C21 110.1(6) . . ?
F6 C23 F4 107.1(7) . . ?
F6 C23 F5 108.8(7) . . ?
F6 C23 C21 112.7(7) . . ?
F5 C23 C21 110.4(6) . . ?
F31 C35 C33 110.2(9) . . ?
F32 C35 F31 110.8(9) . . ?
F32 C35 C33 109.8(8) . . ?
F33 C35 F31 109.8(9) . . ?
F33 C35 F32 105.2(9) . . ?
F33 C35 C33 111.0(8) . . ?
F29 C34 F30 103.5(8) . . ?
F29 C34 C33 110.3(7) . . ?
F28 C34 F29 110.4(9) . . ?
F28 C34 F30 111.4(8) . . ?
F28 C34 C33 110.8(8) . . ?
F30 C34 C33 110.2(8) . . ?
F20A C30A F21A 107.7(11) . . ?
F20A C30A C29 113.1(13) . . ?
F21A C30A C29 110.2(9) . . ?
F19 C30A F20A 109.6(14) . . ?
F19 C30A F21A 105.1(9) . . ?
F19 C30A C29 110.8(8) . . ?
F25 C32A F26A 109.7(11) . . ?
F25 C32A C29 110.8(8) . . ?
F27A C32A F25 105.7(10) . . ?
F27A C32A F26A 105.4(11) . . ?
F27A C32A C29 112.6(10) . . ?
F26A C32A C29 112.3(11) . . ?
F23A C31A C29 112.9(9) . . ?
F22A C31A F23A 108.6(10) . . ?
F22A C31A C29 111.1(8) . . ?
F24 C31A F23A 106.8(10) . . ?
F24 C31A F22A 108.5(9) . . ?
F24 C31A C29 108.8(8) . . ?
F36 C36 F35 110.6(9) . . ?
F36 C36 F34 105.4(8) . . ?
F36 C36 C33 111.0(8) . . ?
F35 C36 C33 109.0(8) . . ?
F34 C36 F35 109.4(8) . . ?
F34 C36 C33 111.4(8) . . ?
C29 O3 Al1 146.6(4) . . ?
C30A C29 C31A 108.0(7) . . ?
C32A C29 C30A 109.5(8) . . ?
C32A C29 C31A 108.7(8) . . ?
O3 C29 C30A 110.0(6) . . ?
O3 C29 C32A 108.4(7) . . ?
O3 C29 C31A 112.2(6) . . ?
O3 C29 C31B 110.5(11) . . ?
O3 C29 C30B 113.6(8) . . ?
O3 C29 C32B 103.4(11) . . ?
C31B C29 C32B 108.0(17) . . ?
C30B C29 C31B 112.8(14) . . ?
C30B C29 C32B 108.0(15) . . ?
F22B C31B C29 111(2) . . ?
F23B C31B C29 111(2) . . ?
F23B C31B F22B 106(2) . . ?
F23B C31B F24 111(3) . . ?
F24 C31B C29 111.3(17) . . ?
F24 C31B F22B 106(2) . . ?
F19 C30B C29 115.0(14) . . ?
F19 C30B F20B 100.1(16) . . ?
F19 C30B F21B 111(3) . . ?
F20B C30B C29 107.3(15) . . ?
F21B C30B C29 118(3) . . ?
F21B C30B F20B 103(2) . . ?
F25 C32B C29 112(2) . . ?
F25 C32B F26B 112(3) . . ?
F25 C32B F27B 111(3) . . ?
F26B C32B C29 108(2) . . ?
F26B C32B F27B 105(3) . . ?
F27B C32B C29 107(3) . . ?

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
Fe2 C11 C15 C16 -124.9(6) . . . . ?
Fe2 C11 C15 C14 60.6(4) . . . . ?
Fe2 C11 C12 C18 123.8(6) . . . . ?
Fe2 C11 C12 C13 -59.6(4) . . . . ?
Fe2 C13 C12 C11 59.6(4) . . . . ?
Fe2 C13 C12 C18 -123.9(6) . . . . ?
Fe2 C13 C14 C15 -60.3(4) . . . . ?
Fe2 C13 C14 C20 125.0(6) . . . . ?
Fe2 C15 C14 C13 60.8(4) . . . . ?
Fe2 C15 C14 C20 -124.5(6) . . . . ?
Fe1 C4 C3 C2 60.7(4) . . . . ?
Fe1 C4 C3 C8 -123.6(7) . . . . ?
Fe1 C4 C5 C1 -61.2(4) . . . . ?
Fe1 C4 C5 C10 126.0(7) . . . . ?
Fe1 C2 C3 C4 -60.7(4) . . . . ?
Fe1 C2 C3 C8 123.6(7) . . . . ?
Fe1 C2 C1 C5 59.8(4) . . . . ?
Fe1 C2 C1 C6 -124.5(7) . . . . ?
Fe1 C1 C5 C4 60.9(4) . . . . ?
Fe1 C1 C5 C10 -126.5(7) . . . . ?
Al1 O1 C21 C24 174.3(5) . . . . ?
Al1 O1 C21 C22 54.9(10) . . . . ?
Al1 O1 C21 C23 -65.9(9) . . . . ?
Al1 O2 C25 C27 -58.4(10) . . . . ?
Al1 O2 C25 C28 -177.4(6) . . . . ?
Al1 O2 C25 C26 61.4(10) . . . . ?
Al1 O4 C33 C35 -62.3(11) . . . . ?
Al1 O4 C33 C34 59.6(11) . . . . ?
Al1 O4 C33 C36 177.3(7) . . . . ?
Al1 O3 C29 C30A 96.9(9) . . . . ?
Al1 O3 C29 C32A -143.4(8) . . . . ?
Al1 O3 C29 C31A -23.4(11) . . . . ?
Al1 O3 C29 C31B -66.8(16) . . . . ?
Al1 O3 C29 C30B 61.1(13) . . . . ?
Al1 O3 C29 C32B 177.9(14) . . . . ?
F13 C27 C25 O2 76.8(7) . . . . ?
F13 C27 C25 C28 -164.3(5) . . . . ?
F13 C27 C25 C26 -44.9(7) . . . . ?
O1 Al1 O2 C25 43.5(8) . . . . ?
O1 Al1 O4 C33 157.6(8) . . . . ?
O1 Al1 O3 C29 81.7(8) . . . . ?
O1 C21 C22 F2 41.5(8) . . . . ?
O1 C21 C22 F3 -79.4(8) . . . . ?
O1 C21 C22 F1 159.4(7) . . . . ?
O1 C21 C23 F4 45.3(9) . . . . ?
O1 C21 C23 F6 164.8(7) . . . . ?
O1 C21 C23 F5 -73.4(7) . . . . ?
F7 C24 C21 O1 161.9(6) . . . . ?
F7 C24 C21 C22 -76.8(7) . . . . ?
F7 C24 C21 C23 41.1(8) . . . . ?
O2 Al1 O1 C21 -164.5(7) . . . . ?
O2 Al1 O4 C33 -83.5(9) . . . . ?
O2 Al1 O3 C29 -36.3(8) . . . . ?
O2 C25 C28 F18 -43.5(7) . . . . ?
O2 C25 C28 F16 -163.9(6) . . . . ?
O2 C25 C28 F17 75.3(7) . . . . ?
O2 C25 C26 F12 -43.5(7) . . . . ?
O2 C25 C26 F10 -166.1(5) . . . . ?
O2 C25 C26 F11 75.1(7) . . . . ?
F9 C24 C21 O1 -75.0(7) . . . . ?
F9 C24 C21 C22 46.3(8) . . . . ?
F9 C24 C21 C23 164.1(6) . . . . ?
F8 C24 C21 O1 43.1(7) . . . . ?
F8 C24 C21 C22 164.4(6) . . . . ?
F8 C24 C21 C23 -77.7(7) . . . . ?
O4 Al1 O1 C21 -41.3(8) . . . . ?
O4 Al1 O2 C25 -75.4(8) . . . . ?
O4 Al1 O3 C29 -159.3(7) . . . . ?
O4 C33 C35 F31 79.8(9) . . . . ?
O4 C33 C35 F32 -42.5(11) . . . . ?
O4 C33 C35 F33 -158.4(8) . . . . ?
O4 C33 C34 F29 -47.2(10) . . . . ?
O4 C33 C34 F28 75.4(8) . . . . ?
O4 C33 C34 F30 -160.8(7) . . . . ?
O4 C33 C36 F36 -41.8(9) . . . . ?
O4 C33 C36 F35 80.2(9) . . . . ?
O4 C33 C36 F34 -158.9(8) . . . . ?
F14 C27 C25 O2 -42.6(7) . . . . ?
F14 C27 C25 C28 76.3(7) . . . . ?
F14 C27 C25 C26 -164.3(6) . . . . ?
F25 C32A C29 C30A 79.0(10) . . . . ?
F25 C32A C29 C31A -163.2(8) . . . . ?
F25 C32A C29 O3 -41.0(11) . . . . ?
F20A C30A C29 C32A 73.5(14) . . . . ?
F20A C30A C29 C31A -44.8(14) . . . . ?
F20A C30A C29 O3 -167.5(11) . . . . ?
F15 C27 C25 O2 -162.1(6) . . . . ?
F15 C27 C25 C28 -43.2(8) . . . . ?
F15 C27 C25 C26 76.3(7) . . . . ?
F27A C32A C29 C30A -162.8(10) . . . . ?
F27A C32A C29 C31A -45.0(12) . . . . ?
F27A C32A C29 O3 77.2(12) . . . . ?
F23A C31A C29 C30A 79.2(12) . . . . ?
F23A C31A C29 C32A -39.6(13) . . . . ?
F23A C31A C29 O3 -159.5(9) . . . . ?
F22A C31A C29 C30A -43.1(10) . . . . ?
F22A C31A C29 C32A -161.8(9) . . . . ?
F22A C31A C29 O3 78.3(9) . . . . ?
F26A C32A C29 C30A -44.0(14) . . . . ?
F26A C32A C29 C31A 73.8(13) . . . . ?
F26A C32A C29 O3 -164.0(10) . . . . ?
C11 C15 C14 Fe2 -60.6(4) . . . . ?
C11 C15 C14 C13 0.2(6) . . . . ?
C11 C15 C14 C20 174.9(6) . . . . ?
C15 C11 C12 Fe2 60.0(4) . . . . ?
C15 C11 C12 C18 -176.1(5) . . . . ?
C15 C11 C12 C13 0.4(6) . . . . ?
C12 C11 C15 Fe2 -61.0(4) . . . . ?
C12 C11 C15 C16 174.1(6) . . . . ?
C12 C11 C15 C14 -0.4(7) . . . . ?
C12 C13 C14 Fe2 60.4(4) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C12 C13 C14 C20 -174.6(6) . . . . ?
C2 C1 C5 Fe1 -59.9(4) . . . . ?
C2 C1 C5 C4 1.0(7) . . . . ?
C2 C1 C5 C10 173.6(7) . . . . ?
C17 C11 C15 Fe2 127.0(6) . . . . ?
C17 C11 C15 C16 2.2(10) . . . . ?
C17 C11 C15 C14 -172.3(6) . . . . ?
C17 C11 C12 Fe2 -128.1(6) . . . . ?
C17 C11 C12 C18 -4.2(10) . . . . ?
C17 C11 C12 C13 172.3(6) . . . . ?
C3 C4 C5 Fe1 60.1(4) . . . . ?
C3 C4 C5 C1 -1.1(7) . . . . ?
C3 C4 C5 C10 -173.9(6) . . . . ?
C3 C2 C1 Fe1 -60.4(4) . . . . ?
C3 C2 C1 C5 -0.6(7) . . . . ?
C3 C2 C1 C6 175.1(7) . . . . ?
C27 C25 C28 F18 -163.4(5) . . . . ?
C27 C25 C28 F16 76.3(7) . . . . ?
C27 C25 C28 F17 -44.6(8) . . . . ?
C27 C25 C26 F12 77.5(7) . . . . ?
C27 C25 C26 F10 -45.1(7) . . . . ?
C27 C25 C26 F11 -163.9(5) . . . . ?
C24 C21 C22 F2 -78.2(7) . . . . ?
C24 C21 C22 F3 160.9(7) . . . . ?
C24 C21 C22 F1 39.7(10) . . . . ?
C24 C21 C23 F4 165.1(7) . . . . ?
C24 C21 C23 F6 -75.5(9) . . . . ?
C24 C21 C23 F5 46.4(8) . . . . ?
C1 C2 C3 Fe1 60.6(4) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C8 -175.8(6) . . . . ?
C16 C15 C14 Fe2 125.0(7) . . . . ?
C16 C15 C14 C13 -174.2(6) . . . . ?
C16 C15 C14 C20 0.5(10) . . . . ?
C28 C25 C26 F12 -163.8(6) . . . . ?
C28 C25 C26 F10 73.6(7) . . . . ?
C28 C25 C26 F11 -45.2(7) . . . . ?
F21A C30A C29 C32A -47.2(11) . . . . ?
F21A C30A C29 C31A -165.4(8) . . . . ?
F21A C30A C29 O3 71.9(9) . . . . ?
C26 C25 C28 F18 78.3(7) . . . . ?
C26 C25 C28 F16 -42.0(8) . . . . ?
C26 C25 C28 F17 -162.9(6) . . . . ?
C19 C13 C12 Fe2 126.7(6) . . . . ?
C19 C13 C12 C11 -173.7(6) . . . . ?
C19 C13 C12 C18 2.7(10) . . . . ?
C19 C13 C14 Fe2 -126.2(6) . . . . ?
C19 C13 C14 C15 173.4(6) . . . . ?
C19 C13 C14 C20 -1.3(10) . . . . ?
C14 C13 C12 Fe2 -59.9(4) . . . . ?
C14 C13 C12 C11 -0.3(6) . . . . ?
C14 C13 C12 C18 176.2(6) . . . . ?
C5 C4 C3 Fe1 -60.0(4) . . . . ?
C5 C4 C3 C2 0.7(7) . . . . ?
C5 C4 C3 C8 176.4(6) . . . . ?
C9 C4 C3 Fe1 122.6(6) . . . . ?
C9 C4 C3 C2 -176.7(6) . . . . ?
C9 C4 C3 C8 -1.0(11) . . . . ?
C9 C4 C5 Fe1 -122.4(6) . . . . ?
C9 C4 C5 C1 176.3(6) . . . . ?
C9 C4 C5 C10 3.6(10) . . . . ?
C22 C21 C23 F4 -77.3(8) . . . . ?
C22 C21 C23 F6 42.2(9) . . . . ?
C22 C21 C23 F5 164.1(6) . . . . ?
C7 C2 C3 Fe1 -124.7(7) . . . . ?
C7 C2 C3 C4 174.7(6) . . . . ?
C7 C2 C3 C8 -1.0(11) . . . . ?
C7 C2 C1 Fe1 124.9(7) . . . . ?
C7 C2 C1 C5 -175.3(6) . . . . ?
C7 C2 C1 C6 0.4(11) . . . . ?
C6 C1 C5 Fe1 124.4(7) . . . . ?
C6 C1 C5 C4 -174.7(7) . . . . ?
C6 C1 C5 C10 -2.2(11) . . . . ?
C23 C21 C22 F2 163.5(6) . . . . ?
C23 C21 C22 F3 42.6(8) . . . . ?
C23 C21 C22 F1 -78.6(9) . . . . ?
C35 C33 C34 F29 75.2(10) . . . . ?
C35 C33 C34 F28 -162.3(7) . . . . ?
C35 C33 C34 F30 -38.5(10) . . . . ?
C35 C33 C36 F36 -162.7(7) . . . . ?
C35 C33 C36 F35 -40.7(10) . . . . ?
C35 C33 C36 F34 80.1(10) . . . . ?
C34 C33 C35 F31 -42.2(9) . . . . ?
C34 C33 C35 F32 -164.5(8) . . . . ?
C34 C33 C35 F33 79.6(10) . . . . ?
C34 C33 C36 F36 77.3(9) . . . . ?
C34 C33 C36 F35 -160.6(8) . . . . ?
C34 C33 C36 F34 -39.8(11) . . . . ?
C36 C33 C35 F31 -160.9(7) . . . . ?
C36 C33 C35 F32 76.9(9) . . . . ?
C36 C33 C35 F33 -39.0(11) . . . . ?
C36 C33 C34 F29 -165.0(8) . . . . ?
C36 C33 C34 F28 -42.5(10) . . . . ?
C36 C33 C34 F30 81.3(10) . . . . ?
O3 Al1 O1 C21 77.9(8) . . . . ?
O3 Al1 O2 C25 165.6(8) . . . . ?
O3 Al1 O4 C33 34.8(9) . . . . ?
O3 C29 C31B F22B -71(2) . . . . ?
O3 C29 C31B F23B 171(2) . . . . ?
O3 C29 C31B F24 47(2) . . . . ?
O3 C29 C30B F19 30.3(18) . . . . ?
O3 C29 C30B F20B -80.1(14) . . . . ?
O3 C29 C30B F21B 164(2) . . . . ?
O3 C29 C32B F25 43(3) . . . . ?
O3 C29 C32B F26B -81(2) . . . . ?
O3 C29 C32B F27B 166(3) . . . . ?
C31B C29 C30B F19 157.0(16) . . . . ?
C31B C29 C30B F20B 46.6(19) . . . . ?
C31B C29 C30B F21B -69(3) . . . . ?
C31B C29 C32B F25 -74(3) . . . . ?
C31B C29 C32B F26B 162(2) . . . . ?
C31B C29 C32B F27B 49(3) . . . . ?
F24 C31A C29 C30A -162.5(7) . . . . ?
F24 C31A C29 C32A 78.8(9) . . . . ?
F24 C31A C29 O3 -41.1(10) . . . . ?
C30B C29 C31B F22B 160.5(18) . . . . ?
C30B C29 C31B F23B 43(3) . . . . ?
C30B C29 C31B F24 -81(2) . . . . ?
C30B C29 C32B F25 164(2) . . . . ?
C30B C29 C32B F26B 40(2) . . . . ?
C30B C29 C32B F27B -74(3) . . . . ?
F19 C30A C29 C32A -163.0(9) . . . . ?
F19 C30A C29 C31A 78.8(9) . . . . ?
F19 C30A C29 O3 -43.9(10) . . . . ?
C32B C29 C31B F22B 41(2) . . . . ?
C32B C29 C31B F23B -76(3) . . . . ?
C32B C29 C31B F24 159.5(19) . . . . ?
C32B C29 C30B F19 -83.8(19) . . . . ?
C32B C29 C30B F20B 165.8(16) . . . . ?
C32B C29 C30B F21B 50(3) . . . . ?

_smtbx_masks_special_details     ?
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 0.120 0.000 11.5 0.0 ?
2 0.000 -0.586 0.500 247.2 59.6 '1.2 hexane'
3 0.500 -0.764 0.500 247.2 59.6 '1.2 hexane'
4 0.500 0.620 1.000 11.5 0.0 ?

_smtbx_masks_void_probe_radius   1.4
_smtbx_masks_void_truncation_radius 1.4
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.809
_oxdiff_exptl_absorpt_empirical_full_min 0.566
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.614(5)
2 0.386(5)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cr723_cua_abs
_database_code_depnum_ccdc_archive 'CCDC 2083559'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-03-18
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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            'C41.50 H41 Al As F36 Fe O4 P5'
_chemical_formula_weight         1600.34
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   28.0092(2)
_cell_length_b                   21.7375(2)
_cell_length_c                   10.53850(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.8980(10)
_cell_angle_gamma                90
_cell_volume                     5866.28(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38845
_cell_measurement_temperature    123.15(1)
_cell_measurement_theta_max      66.8470
_cell_measurement_theta_min      3.9860
_shelx_estimated_absorpt_T_max   0.375
_shelx_estimated_absorpt_T_min   0.173
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3172
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

_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.219
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9640
_reflns_number_total             10404
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.072
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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.
;
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'

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cr436_cua
_database_code_depnum_ccdc_archive 'CCDC 2083557'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-03-18
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe P5, Al C16 F36 O4'
_chemical_formula_sum            'C39 H26 Al F36 Fe O4 P5'
_chemical_formula_weight         1480.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4816(4)
_cell_length_b                   16.9548(5)
_cell_length_c                   21.6022(6)
_cell_angle_alpha                86.014(2)
_cell_angle_beta                 71.751(2)
_cell_angle_gamma                88.928(2)
_cell_volume                     5372.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13143
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      71.3810
_cell_measurement_theta_min      4.3110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.382
_exptl_absorpt_correction_T_max  0.423
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.27a (Rigaku Oxford Diffraction, 2019)
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_absorpt_special_details   ?
_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    1.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 12 0.1734
5 -3 -9 0.1466
9 4 8 0.3219
8 -2 -5 0.2177
2 -10 6 0.1213
-2 10 -6 0.0870
5 5 12 0.2725
4 -7 10 0.1784
1 11 0 0.1570
5 8 10 0.2588
4 -4 -10 0.1246
-10 -3 -6 0.2712
-10 -1 -1 0.2855
0 -5 -12 0.2148
1 5 12 0.1797
-4 5 -12 0.1974
2 -9 7 0.1134

_exptl_crystal_size_max          0.627
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.215
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58001
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.857
_diffrn_reflns_theta_min         3.500
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00 -18.00   1.00    4.50    --  -40.03 125.00-120.00   80
  2  ω    -98.00 -18.00   1.00    4.50    --  -40.03 125.00 150.00   80
  3  ω    -12.00 123.00   1.00    4.50    --   40.03  19.00-180.00  135
  4  ω    -43.00  27.00   1.00    4.50    --   40.03 -19.00-180.00   70
  5  ω     -3.00  92.00   1.00    4.50    --   40.03-125.00  90.00   95
  6  ω     20.00  84.00   1.00   19.00    --  105.16 -95.00-180.00   64
  7  ω     71.00 178.00   1.00   19.00    --  105.16  30.00-180.00  107
  8  ω     29.00  71.00   1.00   19.00    --  105.16 -61.00  30.00   42
  9  ω     73.00 178.00   1.00   19.00    --  105.16  61.00-150.00  105
 10  ω     29.00  71.00   1.00   19.00    --  105.16 -61.00 -60.00   42
 11  ω     19.00 145.00   1.00   19.00    --  105.16 -91.00 -65.15  126
 12  ω     29.00  71.00   1.00   19.00    --  105.16 -61.00  60.00   42
 13  ω     19.00 145.00   1.00   19.00    --  105.16 -91.00 130.67  126
 14  ω     70.00 178.00   1.00   19.00    --  105.16  77.00-120.00  108
 15  ω     71.00 178.00   1.00   19.00    --  105.16  30.00 -30.00  107
 16  ω     19.00 145.00   1.00   19.00    --  105.16 -91.00  16.14  126
 17  ω   -122.00  -5.00   1.00    4.50    --  -40.03 -77.00  30.00  117
 18  ω   -122.00  -5.00   1.00    4.50    --  -40.03 -77.00 120.00  117
 19  ω   -122.00  -5.00   1.00    4.50    --  -40.03 -77.00 -60.00  117
 20  ω      5.00 122.00   1.00    4.50    --   40.03  77.00 -60.00  117
 21  ω      9.00 116.00   1.00    4.50    --   40.03  57.00-150.00  107
 22  ω     71.00 139.00   1.00   19.00    --  105.16  30.00  90.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18475
_reflns_number_total             20392
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2252
_refine_ls_number_reflns         20392
_refine_ls_number_restraints     1556
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.076
_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)+(0.1154P)²+8.6917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.1939
_refine_special_details          ?
_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
 C57C-C55 = C58C-C55
 1.55 with sigma of 0.02
 F14A-C53A \\sim F14B-C53B \\sim F13B-C53B \\sim F13A-C53A \\sim F15A-C53A
\\sim F15B-C53B
 with sigma of 0.02
 F25B-C58B \\sim F26B-C58B \\sim F27B-C58B \\sim F22B-C57B \\sim F23B-C57B
\\sim F21B-C56B \\sim F19B-
 C56B \\sim F20B-C56B
 with sigma of 0.02
 F27C-C58C \\sim F25C-C58C \\sim F26C-C58C \\sim F22C-C57C \\sim F23C-C57C
\\sim F24B-C57C
 with sigma of 0.02
 C55-C58B \\sim C55-C57B \\sim C55-C56B
 with sigma of 0.02
 F28-C60C \\sim F30C-C60C \\sim F35B-C61C \\sim F32-C61C \\sim F35C-C62C \\sim
F34C-C62C
 with sigma of 0.02
 C55-C56A \\sim C55-C57A \\sim C58A-C55
 with sigma of 0.02
 F11A-C52A \\sim F11B-C52B \\sim F10A-C52A \\sim F10B-C52B \\sim F12-C52A
 with sigma of 0.02
 F17B-C54B \\sim F16A-C54A \\sim F18A-C54A \\sim F17A-C54A \\sim F18B-C54B
\\sim F16B-C54B
 with sigma of 0.02
 C54B-C51 \\sim C54A-C51 \\sim C52A-C51 \\sim C52B-C51 \\sim C53A-C51 \\sim
C53B-C51
 with sigma of 0.02
 F30A-C60A \\sim F29A-C60A \\sim F31-C61A \\sim F33A-C61A \\sim F35A-C62A \\sim
F34A-C62A \\sim F36A-
 C62A
 with sigma of 0.02
 C75B-C76B \\sim C75B-C78B \\sim C75B-C77B
 with sigma of 0.02
 F30B-C60B \\sim F29B-C60B \\sim F31B-C61B \\sim F33B-C61B \\sim F32B-C61B
\\sim F34B-C62B \\sim F36B-
 C62B
 with sigma of 0.02
 F64B-C76B \\sim F65B-C76B \\sim F66B-C76B \\sim F71B-C78B \\sim F72B-C78B
\\sim F70B-C78B \\sim F68B-
 C77B \\sim F69B-C77B \\sim F67B-C77B
 with sigma of 0.02
 F23A-C57A \\sim F22A-C57A \\sim F24A-C57A
 with sigma of 0.02
 F30B-F29B \\sim F31B-F33B \\sim F33B-F32B \\sim F32B-F31B \\sim F34B-F36B
 with sigma of 0.04
 C60B-C61B \\sim C61B-C62B \\sim C60B-C62B
 with sigma of 0.04
 C60C-C61C \\sim C61C-C62C \\sim C60C-C62C
 with sigma of 0.04
 F64A-C76A \\sim F65A-C76A \\sim F66A-C76A \\sim F71A-C78A \\sim F72A-C78A
\\sim F70A-C78A \\sim F68A-
 C77A \\sim F69A-C77A \\sim F67A-C77A
 with sigma of 0.02
 C59-C60C \\sim C59-C61C \\sim C59-C62C
 with sigma of 0.02
 C61C-C59 \\sim C61A-C59 \\sim C59-C61B \\sim C60C-C59 \\sim C59-C62B \\sim
C59-C62A \\sim C62C-C59 ~
 C59-C60B \\sim C60A-C59
 with sigma of 0.02
 F64A-F65A \\sim F65A-F66A \\sim F66A-F64A
 with sigma of 0.02
 C75A-C76A \\sim C75A-C78A \\sim C75A-C77A
 with sigma of 0.02
 C50B-C47 \\sim C50A-C47 \\sim C48B-C47 \\sim C48A-C47 \\sim C49B-C47 \\sim
C49A-C47
 with sigma of 0.02
 F47B-C68 \\sim F46-C68 \\sim F48B-C68
 with sigma of 0.02
 F30B-C60B \\sim F28-C60B \\sim F29B-C60B
 with sigma of 0.02
 F30A-C60A \\sim F29A-C60A \\sim F28-C60A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F23B \\sim C57B \\sim F22B: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.005 within 1.9A
O3A \\sim O3B \\sim Al1: within 1.9A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.9A
O4A \\sim O4B \\sim Al1: within 1.9A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.9A
O3B \\sim O3A: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.9A
F21A \\sim C58C \\sim F27C \\sim F25C \\sim F26C \\sim C57C \\sim F22C \\sim
F23C \\sim F24B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C58C \\sim F27C \\sim F25C \\sim F26C: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
F23C \\sim F22C \\sim C57C \\sim F24B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
C56B \\sim F20B \\sim F19B \\sim F21B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
C55 \\sim C58C \\sim C58B \\sim C58A \\sim C56A \\sim C56B \\sim C57B \\sim
C57A \\sim C57C: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.9A
F25A \\sim F27A \\sim F26A \\sim C58A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C51 \\sim C54B \\sim C54A \\sim C52B \\sim C52A \\sim C53A \\sim C53B: within
1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.9A
F26B \\sim F25B \\sim C58B \\sim F27B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F12 \\sim F10A \\sim F10B \\sim C52B \\sim C52A \\sim F11A \\sim F11B: within
1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.9A
F13A \\sim F13B \\sim C53A \\sim C53B \\sim F15A \\sim F15B \\sim F14B \\sim
F14A: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 1.9A
F16B \\sim F16A \\sim F17B \\sim C54B \\sim F18B \\sim F18A \\sim C54A \\sim
F17A: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 1.9A
F21A: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 1.9A
F23A \\sim C57A \\sim F22A \\sim F24A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F71B \\sim F71A \\sim C78B \\sim C78A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C61A \\sim C61B \\sim C61C \\sim C62B \\sim C62A \\sim C62C \\sim C59 \\sim
C60C \\sim C60B \\sim C60A: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
F30B \\sim F30A \\sim F34C \\sim C62C \\sim F34A \\sim C62A \\sim F35A: within
1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.9A
F68B \\sim F68A \\sim C77A \\sim F67A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C78B \\sim C78A \\sim C75B \\sim C75A \\sim C77B \\sim C77A \\sim C76B \\sim
C76A: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 1.9A
F68A \\sim C77A \\sim F67A \\sim F69A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F70A \\sim C78A \\sim F72A \\sim F71A \\sim F72B \\sim C78B \\sim F70B \\sim
F71B: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 1.9A
C48A \\sim C48B \\sim C50A \\sim C50B \\sim C49A \\sim C49B: within 1.9A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.9A
C69 \\sim C67 \\sim C68 \\sim C70B \\sim C70A: within 1.9A with sigma of 0.01
and sigma for terminal atoms of 0.01 within 1.9A
F50B \\sim F50A \\sim F51A \\sim F51B \\sim F49 \\sim C69: within 1.9A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.9A
C1 \\sim C2 \\sim C3 \\sim C7 \\sim C8 \\sim C13 \\sim C5 \\sim C9 \\sim C6
\\sim C4 \\sim C11 \\sim C12 \\sim C10: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
Al2 \\sim O8A \\sim O8B: within 1.9A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.9A
Al1 \\sim O2B \\sim O2A: within 1.9A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.9A
4. Others
 Fixed Sof: O2A(0.75) F11A(0.75) F9A(0.69) F6A(0.69) F13A(0.75) O3A(0.5)
 F53A(0.68) F15A(0.75) F51A(0.68) F54A(0.68) F48A(0.68) F10A(0.75) F24A(0.36)
 F14A(0.75) F18A(0.75) F16A(0.75) F19A(0.64) F3A(0.69) F50A(0.68) F47A(0.68)
 F20A(0.64) C70A(0.68) C52A(0.75) F23A(0.36) F17A(0.75) F22A(0.36) C50A(0.69)
 C53A(0.75) C54A(0.75) C49A(0.69) C57A(0.36) C48A(0.69) C56A(0.64) F25A(0.36)
 F27A(0.36) F26A(0.36) C58A(0.36) C48B(0.31) F3B(0.31) C49B(0.31) F6B(0.31)
 F50B(0.32) F51B(0.32) F48B(0.32) F47B(0.32) C70B(0.32) F53B(0.32) F54B(0.32)
 O2B(0.25) C53B(0.25) F15B(0.25) F14B(0.25) F13B(0.25) F10B(0.25) C52B(0.25)
 F11B(0.25) C54B(0.25) F18B(0.25) F16B(0.25) F17B(0.25) O4A(0.55) C60A(0.39)
 F30A(0.69) F29A(0.39) C61A(0.39) F31(0.69) F33A(0.39) C62A(0.39) F35A(0.39)
 F34A(0.39) F36A(0.39) O4B(0.45) C60B(0.31) F30B(0.31) F29B(0.61) C61B(0.31)
 F31B(0.31) F33B(0.31) F32B(0.31) C62B(0.31) F34B(0.31) F36B(0.31) C60C(0.3)
 F30C(0.3) C61C(0.3) F35B(0.61) F32(0.69) C62C(0.3) F35C(0.3) F34C(0.3)
 O8A(0.45) C75A(0.5) C76A(0.5) F64A(0.5) F65A(0.5) F66A(0.5) C78A(0.5)
 F71A(0.5) F72A(0.5) F70A(0.5) C77A(0.5) F68A(0.5) F69A(0.5) F67A(0.5)
 O8B(0.55) C75B(0.5) C76B(0.5) F64B(0.5) F65B(0.5) F66B(0.5) C78B(0.5)
 F71B(0.5) F72B(0.5) F70B(0.5) C77B(0.5) F68B(0.5) F69B(0.5) F67B(0.5)
 C50B(0.31) F9B(0.31) O3B(0.5) C58B(0.36) F25B(0.36) F26B(0.36) F27B(0.36)
 C57B(0.36) F22B(0.36) F23B(0.36) C56B(0.36) F21B(0.36) F19B(0.36) F20B(0.36)
 F21A(0.64) C58C(0.28) F27C(0.28) F25C(0.28) F26C(0.28) C57C(0.28) F22C(0.28)
 F23C(0.28) F24B(0.64)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C24(H24)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C26(H26), C7(H7), C32(H32), C27(H27), C36(H36), C13(H13), C33(H33),
 C35(H35), C30(H30), C34(H34), C5(H5), C9(H9), C6(H6), C4(H4), C28(H28),
 C29(H29), C11(H11), C12(H12), C10(H10)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C43(H43A,H43B,H43C), C22(H22A,H22B,
 H22C), C19(H19A,H19B,H19C), C44(H44A,H44B,H44C), C42(H42A,H42B,H42C), C20(H20A,
 H20B,H20C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.09647(4) 1.11406(3) 0.59015(2) 0.02484(13) Uani 1 1 d . . . . .
Fe2 Fe -0.17425(4) 0.58704(3) 0.95041(3) 0.02930(14) Uani 1 1 d . . . . .
P1 P 0.00925(7) 1.00138(5) 0.61845(4) 0.0319(2) Uani 1 1 d . . . . .
Al2 Al 0.38614(6) 0.86232(6) 0.82598(5) 0.0242(2) Uani 1 1 d . U . . .
P6 P -0.07366(7) 0.48945(6) 0.90419(5) 0.0361(2) Uani 1 1 d . . . . .
Al1 Al 0.42645(6) 0.63910(5) 0.34843(5) 0.0241(2) Uani 1 1 d . U . . .
P7 P -0.16129(8) 0.45965(6) 0.99841(5) 0.0431(2) Uani 1 1 d . . . . .
P10 P -0.02309(7) 0.60557(7) 0.88423(6) 0.0453(3) Uani 1 1 d . . . . .
P5 P -0.06244(7) 1.10748(7) 0.61462(7) 0.0482(3) Uani 1 1 d . . . . .
P8 P -0.13659(9) 0.55608(8) 1.04806(6) 0.0513(3) Uani 1 1 d . . . . .
P2 P 0.13394(9) 0.98962(7) 0.54545(5) 0.0499(3) Uani 1 1 d . . . . .
P9 P -0.05250(8) 0.64125(8) 0.98063(7) 0.0533(3) Uani 1 1 d . . . . .
P3 P 0.12750(11) 1.08485(8) 0.47897(5) 0.0630(4) Uani 1 1 d . . . . .
P4 P 0.01010(10) 1.15350(9) 0.51917(7) 0.0625(4) Uani 1 1 d . . . . .
O5 O 0.45744(17) 0.90809(15) 0.75545(13) 0.0346(6) Uani 1 1 d . . . . .
O7 O 0.31140(17) 0.93224(15) 0.86667(13) 0.0338(5) Uani 1 1 d . . . . .
O6 O 0.44962(18) 0.82104(16) 0.87257(13) 0.0369(6) Uani 1 1 d . . . . .
F40 F 0.6487(2) 0.81732(19) 0.64775(14) 0.0684(9) Uani 1 1 d . . . . .
F62 F 0.4481(2) 1.00276(19) 0.89278(16) 0.0649(8) Uani 1 1 d . . . . .
O1 O 0.54104(19) 0.65616(19) 0.3215(2) 0.0567(9) Uani 1 1 d . . . . .
F39 F 0.6042(3) 0.9636(2) 0.59754(16) 0.0827(12) Uani 1 1 d . . . . .
F63 F 0.3391(3) 0.9896(2) 0.98233(15) 0.0796(10) Uani 1 1 d . . . . .
F41 F 0.5156(3) 0.8150(2) 0.63663(18) 0.0829(10) Uani 1 1 d . . . . .
F7 F 0.7440(2) 0.5574(3) 0.2431(2) 0.0883(12) Uani 1 1 d . . . . .
O2A O 0.4142(3) 0.5372(3) 0.3541(3) 0.0408(11) Uani 0.75 1 d . U P A 2
F38 F 0.4579(3) 0.9651(2) 0.63799(16) 0.0842(12) Uani 1 1 d . . . . .
F52 F 0.5015(3) 0.6342(2) 0.9340(2) 0.0954(13) Uani 1 1 d . . . . .
F61 F 0.3690(3) 1.1031(2) 0.9308(2) 0.0987(13) Uani 1 1 d . . . . .
F8 F 0.6180(3) 0.5666(2) 0.22349(17) 0.0841(11) Uani 1 1 d . . . . .
F12 F 0.2304(3) 0.5543(2) 0.3954(3) 0.0963(13) Uani 1 1 d D U . . .
F43 F 0.6907(2) 0.9568(3) 0.6872(2) 0.0914(12) Uani 1 1 d . . . . .
F4 F 0.7735(2) 0.6935(3) 0.2908(2) 0.0877(12) Uani 1 1 d . . . . .
F45 F 0.5887(3) 0.9881(3) 0.7750(2) 0.0984(14) Uani 1 1 d . . . . .
F44 F 0.6395(2) 0.8695(3) 0.7664(2) 0.0888(12) Uani 1 1 d . . . . .
C1 C -0.0093(3) 0.9307(2) 0.69160(18) 0.0334(8) Uani 1 1 d . U . . .
H1 H 0.051266 0.923254 0.698669 0.040 Uiso 1 1 calc R U . . .
F37 F 0.5369(3) 1.04248(19) 0.6704(2) 0.1055(17) Uani 1 1 d . . . . .
C2 C -0.0346(3) 0.8510(2) 0.67270(18) 0.0324(7) Uani 1 1 d . U . . .
F11A F 0.2063(6) 0.4268(4) 0.4040(5) 0.098(3) Uani 0.75 1 d D U P A 1
F9A F 0.6199(6) 0.4956(4) 0.3075(4) 0.0654(18) Uani 0.69 1 d . . P B 1
F46 F 0.3607(3) 0.7040(3) 1.01997(18) 0.0956(14) Uani 1 1 d D . . . .
F2 F 0.7106(3) 0.5680(3) 0.3777(2) 0.0948(13) Uani 1 1 d . . . . .
C17 C 0.2111(3) 1.1190(2) 0.6227(2) 0.0371(8) Uani 1 1 d . . . . .
C18 C 0.1319(3) 1.1359(2) 0.67406(17) 0.0321(7) Uani 1 1 d . . . . .
F49 F 0.5362(3) 0.7515(3) 0.9981(2) 0.1120(16) Uani 1 1 d . U . . .
C47 C 0.6265(2) 0.6335(2) 0.31326(19) 0.0358(8) Uani 1 1 d D . . . .
C16 C 0.2200(3) 1.1761(3) 0.56981(19) 0.0413(9) Uani 1 1 d . . . . .
C3 C -0.1231(3) 0.8308(2) 0.6791(2) 0.0399(9) Uani 1 1 d . U . . .
H3 H -0.171025 0.866943 0.696136 0.048 Uiso 1 1 calc R U . . .
C38 C -0.2929(3) 0.5735(2) 0.9253(2) 0.0354(8) Uani 1 1 d . . . . .
C26 C 0.0391(3) 0.3241(2) 0.8484(2) 0.0366(8) Uani 1 1 d . . . . .
H26 H 0.085053 0.362080 0.827131 0.044 Uiso 1 1 calc R U . . .
F6A F 0.7042(4) 0.7075(4) 0.2159(3) 0.0748(15) Uani 0.69 1 d . . P C 1
C24 C -0.0816(2) 0.4246(2) 0.8398(2) 0.0347(8) Uani 1 1 d . . . . .
H24 H -0.147443 0.420576 0.843687 0.042 Uiso 1 1 calc R U . . .
C37 C -0.3160(2) 0.5976(2) 0.9900(2) 0.0368(8) Uani 1 1 d . . . . .
C7 C 0.0343(3) 0.7982(3) 0.6468(3) 0.0509(11) Uani 1 1 d . U . . .
H7 H 0.095664 0.811670 0.641218 0.061 Uiso 1 1 calc R U . . .
C25 C -0.0518(3) 0.3432(2) 0.85885(19) 0.0353(8) Uani 1 1 d . . . . .
C41 C -0.2751(3) 0.6709(3) 0.9890(3) 0.0460(11) Uani 1 1 d . . . . .
F13A F 0.4800(4) 0.3772(3) 0.3492(4) 0.0811(18) Uani 0.75 1 d D U P A 1
C8 C -0.0730(3) 0.9603(2) 0.75419(19) 0.0413(9) Uani 1 1 d . U . . .
C32 C -0.0746(3) 0.4512(2) 0.7228(2) 0.0438(9) Uani 1 1 d . . . . .
H32 H -0.134052 0.429338 0.734362 0.053 Uiso 1 1 calc R U . . .
C63 C 0.5373(3) 0.9076(2) 0.7069(2) 0.0436(10) Uani 1 1 d . . . . .
O3A O 0.3779(6) 0.6659(5) 0.4275(4) 0.0458(16) Uani 0.5 1 d . U P A 1
F53A F 0.5933(4) 0.7074(5) 0.8580(4) 0.087(2) Uani 0.68 1 d . . P D 1
C31 C -0.0323(3) 0.4577(2) 0.7708(2) 0.0350(8) Uani 1 1 d . . . . .
F15A F 0.4331(5) 0.4265(4) 0.4435(3) 0.0947(17) Uani 0.75 1 d D U P A 1
C39 C -0.2367(3) 0.6334(3) 0.8832(2) 0.0481(11) Uani 1 1 d . . . . .
C14 C 0.0917(3) 1.2052(3) 0.6530(2) 0.0423(9) Uani 1 1 d . . . . .
C27 C 0.0631(3) 0.2498(2) 0.8688(2) 0.0439(9) Uani 1 1 d . . . . .
H27 H 0.125359 0.237154 0.861438 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1476(3) 1.2290(2) 0.5880(2) 0.0442(10) Uani 1 1 d . . . . .
F51A F 0.5837(4) 0.8418(5) 0.9181(3) 0.0887(17) Uani 0.68 1 d . U P E 1
F54A F 0.4723(5) 0.6708(3) 0.8411(3) 0.0751(14) Uani 0.68 1 d . . P D 1
F48A F 0.3073(4) 0.8051(5) 0.9783(3) 0.082(2) Uani 0.68 1 d . . P F 1
C40 C -0.2265(3) 0.6938(2) 0.9241(3) 0.0557(13) Uani 1 1 d . . . . .
F10A F 0.2608(7) 0.4761(5) 0.4737(4) 0.118(3) Uani 0.75 1 d D U P A 1
F24A F 0.4549(12) 0.8258(9) 0.4380(7) 0.103(5) Uani 0.36 1 d D U P A 1
C36 C 0.0545(3) 0.4911(2) 0.7523(2) 0.0421(9) Uani 1 1 d . . . . .
H36 H 0.084401 0.496337 0.784088 0.051 Uiso 1 1 calc R U . . .
C71 C 0.2984(3) 1.0069(2) 0.88464(19) 0.0399(9) Uani 1 1 d . . . . .
C13 C -0.1541(3) 0.9970(3) 0.7584(2) 0.0504(11) Uani 1 1 d . U . . .
H13 H -0.172346 1.005704 0.720424 0.060 Uiso 1 1 calc R U . . .
C33 C -0.0298(4) 0.4768(3) 0.6580(3) 0.0553(12) Uani 1 1 d . . . . .
H33 H -0.058947 0.472153 0.625676 0.066 Uiso 1 1 calc R U . . .
C35 C 0.0975(3) 0.5168(3) 0.6876(3) 0.0516(11) Uani 1 1 d . . . . .
H35 H 0.156200 0.540191 0.675567 0.062 Uiso 1 1 calc R U . . .
C30 C -0.1179(3) 0.2869(3) 0.8893(3) 0.0563(13) Uani 1 1 d . . . . .
H30 H -0.180302 0.298974 0.896374 0.068 Uiso 1 1 calc R U . . .
C34 C 0.0557(4) 0.5086(3) 0.6406(2) 0.0565(12) Uani 1 1 d . . . . .
H34 H 0.086241 0.525013 0.596255 0.068 Uiso 1 1 calc R U . . .
C5 C -0.0746(4) 0.7058(2) 0.6366(2) 0.0509(11) Uani 1 1 d . U . . .
H5 H -0.088615 0.655713 0.624895 0.061 Uiso 1 1 calc R U . . .
F14A F 0.3495(4) 0.3428(3) 0.4162(3) 0.0984(18) Uani 0.75 1 d D U P A 1
C51 C 0.3598(3) 0.4739(3) 0.3674(3) 0.0550(11) Uani 1 1 d D U . . .
F18A F 0.2979(5) 0.4986(4) 0.2786(3) 0.1001(18) Uani 0.75 1 d D U P A 1
F16A F 0.3379(5) 0.3771(3) 0.2952(4) 0.0976(17) Uani 0.75 1 d D U P A 1
F19A F 0.2095(4) 0.7956(4) 0.5089(4) 0.097(2) Uani 0.64 1 d . . P A 1
C9 C -0.0468(4) 0.9484(3) 0.8107(2) 0.0555(12) Uani 1 1 d . U . . .
H9 H 0.009176 0.923115 0.808695 0.067 Uiso 1 1 calc R U . . .
F3A F 0.6443(6) 0.6793(5) 0.4114(4) 0.095(2) Uani 0.69 1 d . . P G 1
C23 C 0.1012(4) 1.0953(3) 0.7413(2) 0.0606(14) Uani 1 1 d . . . . .
H23A H 0.120173 1.039858 0.739015 0.091 Uiso 1 1 calc R U . . .
H23B H 0.034809 1.098087 0.759083 0.091 Uiso 1 1 calc R U . . .
H23C H 0.128618 1.121539 0.769642 0.091 Uiso 1 1 calc R U . . .
C74 C 0.3650(4) 1.0268(3) 0.9230(3) 0.0593(13) Uani 1 1 d . . . . .
C6 C 0.0134(4) 0.7251(3) 0.6290(3) 0.0598(13) Uani 1 1 d . U . . .
H6 H 0.060663 0.688637 0.611446 0.072 Uiso 1 1 calc R U . . .
C4 C -0.1424(3) 0.7581(2) 0.6609(2) 0.0455(10) Uani 1 1 d . U . . .
H4 H -0.203443 0.744672 0.665409 0.055 Uiso 1 1 calc R U . . .
F50A F 0.4603(6) 0.8536(4) 0.9986(3) 0.0918(19) Uani 0.68 1 d . U P E 1
F47A F 0.3208(4) 0.6915(4) 0.9384(3) 0.0848(17) Uani 0.68 1 d . . P F 1
C65 C 0.5618(4) 0.8264(3) 0.6804(3) 0.0633(15) Uani 1 1 d . . . . .
F20A F 0.2208(4) 0.7246(4) 0.4313(4) 0.0866(19) Uani 0.64 1 d . . P A 1
C21 C 0.2996(4) 1.1812(5) 0.5081(3) 0.077(2) Uani 1 1 d . . . . .
H21A H 0.282086 1.211315 0.473507 0.116 Uiso 1 1 calc R U . . .
H21B H 0.318120 1.127874 0.494630 0.116 Uiso 1 1 calc R U . . .
H21C H 0.350434 1.207931 0.515939 0.116 Uiso 1 1 calc R U . . .
C28 C -0.0027(4) 0.1943(3) 0.8996(3) 0.0594(13) Uani 1 1 d . . . . .
H28 H 0.013979 0.143731 0.913776 0.071 Uiso 1 1 calc R U . . .
C67 C 0.4555(3) 0.7694(3) 0.9208(2) 0.0498(10) Uani 1 1 d . U . . .
C43 C -0.3261(4) 0.5023(3) 0.9032(4) 0.079(2) Uani 1 1 d . . . . .
H43A H -0.284566 0.489977 0.860460 0.118 Uiso 1 1 calc R U . . .
H43B H -0.387032 0.512413 0.899777 0.118 Uiso 1 1 calc R U . . .
H43C H -0.328697 0.457400 0.934913 0.118 Uiso 1 1 calc R U . . .
C64 C 0.5349(4) 0.9710(3) 0.6524(3) 0.0709(18) Uani 1 1 d . . . . .
C70A C 0.5042(8) 0.6923(8) 0.8869(6) 0.055(2) Uani 0.68 1 d . U P D 1
C52A C 0.2610(6) 0.4829(5) 0.4084(5) 0.082(2) Uani 0.75 1 d D U P A 1
F23A F 0.3614(10) 0.8296(9) 0.5321(9) 0.094(4) Uani 0.36 1 d D U P A 1
C69 C 0.5157(5) 0.8029(4) 0.9561(3) 0.0738(15) Uani 1 1 d . U . . .
C29 C -0.0929(4) 0.2125(3) 0.9097(3) 0.0694(17) Uani 1 1 d . . . . .
H29 H -0.138473 0.174084 0.930669 0.083 Uiso 1 1 calc R U . . .
C11 C -0.1825(5) 1.0095(4) 0.8726(3) 0.0750(18) Uani 1 1 d . U . . .
H11 H -0.220133 1.026623 0.913230 0.090 Uiso 1 1 calc R U . . .
C12 C -0.2102(4) 1.0217(3) 0.8180(3) 0.0704(16) Uani 1 1 d . U . . .
H12 H -0.266748 1.046564 0.820931 0.084 Uiso 1 1 calc R U . . .
C22 C 0.2778(4) 1.0547(4) 0.6262(3) 0.0729(18) Uani 1 1 d . . . . .
H22A H 0.304552 1.034551 0.582831 0.109 Uiso 1 1 calc R U . . .
H22B H 0.246309 1.011570 0.657135 0.109 Uiso 1 1 calc R U . . .
H22C H 0.325990 1.075927 0.640792 0.109 Uiso 1 1 calc R U . . .
F17A F 0.4391(5) 0.4665(5) 0.2540(3) 0.108(2) Uani 0.75 1 d D U P A 1
C66 C 0.6146(4) 0.9336(4) 0.7338(3) 0.0723(17) Uani 1 1 d . . . . .
F22A F 0.4602(15) 0.7355(16) 0.5214(8) 0.099(6) Uani 0.36 1 d D U P A 1
C19 C 0.0132(4) 1.2490(4) 0.6929(3) 0.0765(19) Uani 1 1 d . . . . .
H19A H -0.030094 1.211782 0.723280 0.115 Uiso 1 1 calc R U . . .
H19B H -0.016662 1.277790 0.664352 0.115 Uiso 1 1 calc R U . . .
H19C H 0.034033 1.286620 0.717695 0.115 Uiso 1 1 calc R U . . .
C44 C -0.1999(5) 0.6378(6) 0.8109(3) 0.101(3) Uani 1 1 d . . . . .
H44A H -0.137122 0.657368 0.797033 0.152 Uiso 1 1 calc R U . . .
H44B H -0.237182 0.673980 0.792597 0.152 Uiso 1 1 calc R U . . .
H44C H -0.201172 0.585112 0.795275 0.152 Uiso 1 1 calc R U . . .
C10 C -0.1028(5) 0.9738(4) 0.8694(2) 0.0743(18) Uani 1 1 d . U . . .
H10 H -0.084975 0.965975 0.907690 0.089 Uiso 1 1 calc R U . . .
C42 C -0.3795(4) 0.5522(4) 1.0485(3) 0.0690(16) Uani 1 1 d . . . . .
H42A H -0.374556 0.495542 1.041564 0.104 Uiso 1 1 calc R U . . .
H42B H -0.442117 0.569506 1.054340 0.104 Uiso 1 1 calc R U . . .
H42C H -0.363016 0.561989 1.087525 0.104 Uiso 1 1 calc R U . . .
C20 C 0.1346(6) 1.3032(3) 0.5500(3) 0.079(2) Uani 1 1 d . . . . .
H20A H 0.069472 1.314120 0.559869 0.118 Uiso 1 1 calc R U . . .
H20B H 0.161407 1.296444 0.503112 0.118 Uiso 1 1 calc R U . . .
H20C H 0.164448 1.347473 0.562000 0.118 Uiso 1 1 calc R U . . .
C46 C -0.2870(5) 0.7173(4) 1.0478(4) 0.089(2) Uani 1 1 d . . . . .
H46A H -0.339753 0.752246 1.053597 0.134 Uiso 1 1 calc R U . . .
H46B H -0.232371 0.749100 1.041469 0.134 Uiso 1 1 calc R U . . .
H46C H -0.296819 0.680887 1.086611 0.134 Uiso 1 1 calc R U . . .
C45 C -0.1771(5) 0.7715(3) 0.9009(5) 0.110(3) Uani 1 1 d . . . . .
H45A H -0.131291 0.766412 0.858189 0.165 Uiso 1 1 calc R U . . .
H45B H -0.147175 0.785941 0.932357 0.165 Uiso 1 1 calc R U . . .
H45C H -0.220714 0.812734 0.897040 0.165 Uiso 1 1 calc R U . . .
C50A C 0.6526(4) 0.5617(4) 0.2715(4) 0.0480(14) Uani 0.69 1 d D U P B 1
C53A C 0.4056(6) 0.4033(4) 0.3944(4) 0.0725(19) Uani 0.75 1 d D U P A 1
C54A C 0.3589(6) 0.4527(4) 0.2977(4) 0.0753(19) Uani 0.75 1 d D U P A 1
C49A C 0.6917(5) 0.7035(5) 0.2809(5) 0.061(2) Uani 0.69 1 d D U P C 1
C57A C 0.4106(12) 0.7782(11) 0.4905(8) 0.087(3) Uani 0.36 1 d D U P A 1
C48A C 0.6394(5) 0.6118(6) 0.3823(4) 0.0640(19) Uani 0.69 1 d D U P G 1
C56A C 0.2670(8) 0.7681(6) 0.4561(5) 0.067(2) Uani 0.64 1 d D U P A 1
F25A F 0.2449(12) 0.6180(11) 0.5158(10) 0.104(5) Uani 0.36 1 d . U P A 1
F27A F 0.3763(16) 0.6076(11) 0.5271(11) 0.107(7) Uani 0.36 1 d . U P A 1
F26A F 0.2827(15) 0.6844(13) 0.5831(7) 0.107(5) Uani 0.36 1 d . U P A 1
C58A C 0.3107(19) 0.6574(14) 0.5278(12) 0.087(3) Uani 0.36 1 d D U P A 1
C48B C 0.6306(11) 0.5598(9) 0.3601(8) 0.058(3) Uani 0.31 1 d D U P B 2
F1 F 0.5670(2) 0.5696(2) 0.41873(15) 0.0777(10) Uani 1 1 d . . . . .
F3B F 0.6185(16) 0.4959(13) 0.3397(10) 0.088(6) Uani 0.31 1 d . . P B 2
C49B C 0.6756(14) 0.7059(11) 0.3241(12) 0.073(4) Uani 0.31 1 d D U P B 2
F5 F 0.6587(3) 0.7707(2) 0.3009(2) 0.1000(14) Uani 1 1 d . . . . .
F6B F 0.6646(18) 0.7157(14) 0.3801(9) 0.127(8) Uani 0.31 1 d . . P B 2
F50B F 0.5138(12) 0.8770(8) 0.9617(8) 0.086(3) Uani 0.32 1 d . U P E 2
F51B F 0.6088(8) 0.7888(10) 0.9095(8) 0.095(4) Uani 0.32 1 d . U P E 2
F48B F 0.3427(11) 0.8217(7) 1.0123(5) 0.086(4) Uani 0.32 1 d D . P F 2
C68 C 0.3611(4) 0.7527(4) 0.9706(3) 0.0799(19) Uani 1 1 d D U . . .
F47B F 0.2887(7) 0.7605(11) 0.9521(7) 0.081(4) Uani 0.32 1 d D . P F 2
C70B C 0.4766(17) 0.6829(19) 0.9024(14) 0.058(4) Uani 0.32 1 d . U P D 2
F53B F 0.5456(14) 0.6920(8) 0.8451(8) 0.084(4) Uani 0.32 1 d . . P D 2
F54B F 0.4093(10) 0.6519(6) 0.8904(7) 0.083(3) Uani 0.32 1 d . . P D 2
F42 F 0.5367(2) 0.76960(15) 0.72671(15) 0.0677(9) Uani 1 1 d . . . . .
C72 C 0.1987(4) 1.0137(3) 0.9292(2) 0.0557(12) Uani 1 1 d . . . . .
F55 F 0.1835(3) 1.0783(2) 0.96271(17) 0.0849(12) Uani 1 1 d . . . . .
F57 F 0.1414(2) 1.0158(2) 0.89339(16) 0.0776(10) Uani 1 1 d . . . . .
F56 F 0.1758(2) 0.95267(18) 0.97213(13) 0.0621(8) Uani 1 1 d . . . . .
C73 C 0.3153(4) 1.0668(3) 0.8246(3) 0.0629(15) Uani 1 1 d . . . . .
F60 F 0.4019(2) 1.08008(17) 0.79531(16) 0.0735(10) Uani 1 1 d . . . . .
F59 F 0.2817(3) 1.0404(2) 0.78171(15) 0.0787(10) Uani 1 1 d . . . . .
F58 F 0.2759(3) 1.1369(2) 0.8422(2) 0.1034(16) Uani 1 1 d . . . . .
O2B O 0.3823(10) 0.5501(9) 0.3740(8) 0.039(3) Uani 0.25 1 d . U P A 1
C53B C 0.4028(14) 0.4286(12) 0.4162(9) 0.085(4) Uani 0.25 1 d D U P A 2
F15B F 0.4368(17) 0.4747(15) 0.4523(12) 0.114(5) Uani 0.25 1 d D U P A 2
F14B F 0.3404(14) 0.3867(12) 0.4646(10) 0.113(4) Uani 0.25 1 d D U P A 2
F13B F 0.4771(17) 0.4023(13) 0.3694(12) 0.095(5) Uani 0.25 1 d D U P A 2
F10B F 0.2785(19) 0.5112(14) 0.4819(13) 0.116(6) Uani 0.25 1 d D U P A 2
C52B C 0.2711(14) 0.4963(19) 0.4219(14) 0.087(4) Uani 0.25 1 d D U P A 2
F11B F 0.2009(19) 0.4469(15) 0.4268(15) 0.096(6) Uani 0.25 1 d D U P A 2
C54B C 0.3383(13) 0.4252(11) 0.3155(9) 0.087(4) Uani 0.25 1 d D U P A 2
F18B F 0.2602(14) 0.4666(14) 0.3157(12) 0.113(5) Uani 0.25 1 d D U P A 2
F16B F 0.3298(12) 0.3520(8) 0.3482(12) 0.102(5) Uani 0.25 1 d D U P A 2
F17B F 0.4252(14) 0.4253(9) 0.2739(11) 0.090(4) Uani 0.25 1 d D U P A 2
O4A O 0.3702(6) 0.6866(5) 0.3000(4) 0.0393(17) Uani 0.55 1 d . U P A 1
C60A C 0.4537(8) 0.7813(7) 0.2190(5) 0.051(2) Uani 0.39 1 d D U P A 1
F30A F 0.5303(4) 0.7409(5) 0.1873(3) 0.0676(18) Uani 0.69 1 d D U P A 1
F29A F 0.4413(9) 0.8318(7) 0.1704(6) 0.085(4) Uani 0.39 1 d D . P A 1
C61A C 0.2813(7) 0.7635(6) 0.2505(6) 0.043(2) Uani 0.39 1 d D U P A 1
F31 F 0.2132(3) 0.7159(4) 0.2836(4) 0.0718(15) Uani 0.69 1 d D . P A 1
F33A F 0.2794(12) 0.8316(11) 0.2783(10) 0.066(5) Uani 0.39 1 d D . P A 1
C62A C 0.3843(7) 0.6530(6) 0.1950(5) 0.046(2) Uani 0.39 1 d D U P A 1
F35A F 0.3080(7) 0.6104(7) 0.2111(7) 0.089(3) Uani 0.39 1 d D U P A 1
F34A F 0.4115(9) 0.6816(8) 0.1327(4) 0.079(3) Uani 0.39 1 d D U P A 1
F36A F 0.4499(9) 0.6029(7) 0.2008(5) 0.051(3) Uani 0.39 1 d D . P A 1
O4B O 0.3865(8) 0.6636(5) 0.2832(5) 0.0390(19) Uani 0.45 1 d . U P A 2
C60B C 0.4450(9) 0.7874(8) 0.2214(6) 0.051(3) Uani 0.31 1 d D U P A 2
F30B F 0.5140(12) 0.7623(10) 0.1711(9) 0.086(5) Uani 0.31 1 d D U P A 2
F29B F 0.4147(5) 0.8551(4) 0.2005(4) 0.0697(18) Uani 0.61 1 d D . P A 2
C61B C 0.2773(7) 0.7568(7) 0.2801(5) 0.041(2) Uani 0.31 1 d D U P A 2
F31B F 0.2216(8) 0.7012(7) 0.3184(6) 0.066(3) Uani 0.31 1 d D . P A 2
F33B F 0.2872(9) 0.8100(7) 0.3213(6) 0.056(3) Uani 0.31 1 d D . P A 2
F32B F 0.2356(7) 0.7951(7) 0.2411(6) 0.075(4) Uani 0.31 1 d D . P A 2
C62B C 0.3626(9) 0.6848(7) 0.1811(6) 0.046(2) Uani 0.31 1 d D U P A 2
F34B F 0.3625(9) 0.7425(7) 0.1349(4) 0.072(3) Uani 0.31 1 d D . P A 2
F36B F 0.4332(10) 0.6388(7) 0.1560(7) 0.061(4) Uani 0.31 1 d D . P A 2
C59 C 0.3722(2) 0.7215(2) 0.24175(18) 0.0324(7) Uani 1 1 d D U . . .
C60C C 0.3833(8) 0.8101(7) 0.2537(7) 0.045(2) Uani 0.3 1 d D U P A 3
F28 F 0.4585(3) 0.8135(2) 0.2750(2) 0.0852(11) Uani 1 1 d D . . . .
F30C F 0.3025(14) 0.8376(15) 0.2918(14) 0.064(6) Uani 0.3 1 d D . P A 3
C61C C 0.2812(8) 0.7159(7) 0.2248(7) 0.043(2) Uani 0.3 1 d D U P A 3
F35B F 0.2833(4) 0.6466(3) 0.1951(3) 0.0624(14) Uani 0.61 1 d D . P A 3
F32 F 0.2684(4) 0.7775(3) 0.1887(3) 0.0773(14) Uani 0.69 1 d . . P A 1
C62C C 0.4527(9) 0.7018(8) 0.1794(6) 0.051(2) Uani 0.3 1 d D U P A 3
F35C F 0.4551(16) 0.6213(9) 0.1776(8) 0.067(6) Uani 0.3 1 d D . P A 3
F34C F 0.4442(10) 0.7339(10) 0.1231(5) 0.080(3) Uani 0.3 1 d D U P A 3
O8A O 0.3167(17) 0.7860(17) 0.8202(8) 0.026(2) Uani 0.45 1 d . U P H 1
C75A C 0.2474(15) 0.7719(8) 0.7975(7) 0.060(2) Uani 0.5 1 d D U P H 1
C76A C 0.2473(6) 0.8248(6) 0.7338(5) 0.060(2) Uani 0.5 1 d D U P H 1
F64A F 0.2682(7) 0.9001(4) 0.7373(5) 0.094(3) Uani 0.5 1 d D . P H 1
F65A F 0.1725(6) 0.8220(7) 0.7194(5) 0.110(3) Uani 0.5 1 d D . P H 1
F66A F 0.3152(8) 0.8022(9) 0.6818(5) 0.100(4) Uani 0.5 1 d D . P H 1
C78A C 0.2513(9) 0.6836(11) 0.7804(8) 0.077(3) Uani 0.5 1 d D U P H 1
F71A F 0.2382(12) 0.6404(10) 0.8357(8) 0.132(4) Uani 0.5 1 d D U P H 1
F72A F 0.3312(5) 0.6652(5) 0.7455(6) 0.087(3) Uani 0.5 1 d D U P H 1
F70A F 0.1935(10) 0.6675(6) 0.7499(8) 0.100(3) Uani 0.5 1 d D U P H 1
C77A C 0.1550(10) 0.7913(7) 0.8536(8) 0.068(3) Uani 0.5 1 d D U P H 1
F68A F 0.1579(7) 0.7591(10) 0.9091(5) 0.122(4) Uani 0.5 1 d D U P H 1
F69A F 0.0834(6) 0.7624(6) 0.8417(5) 0.064(2) Uani 0.5 1 d D U P H 1
F67A F 0.1418(5) 0.8700(5) 0.8529(6) 0.093(3) Uani 0.5 1 d D U P H 1
O8B O 0.3265(15) 0.7899(14) 0.8046(6) 0.030(2) Uani 0.55 1 d . U P H 2
C75B C 0.2578(15) 0.7622(9) 0.7866(8) 0.061(2) Uani 0.5 1 d D U P H 2
C76B C 0.2894(8) 0.7756(7) 0.7122(8) 0.077(3) Uani 0.5 1 d D U P H 2
F64B F 0.3185(7) 0.8507(8) 0.6962(5) 0.093(3) Uani 0.5 1 d D . P H 2
F65B F 0.2204(7) 0.7685(9) 0.6892(5) 0.131(4) Uani 0.5 1 d D . P H 2
F66B F 0.3573(6) 0.7284(10) 0.6809(6) 0.145(6) Uani 0.5 1 d D . P H 2
C78B C 0.2535(9) 0.6742(10) 0.7954(7) 0.073(3) Uani 0.5 1 d D U P H 2
F71B F 0.2064(5) 0.6499(6) 0.8576(6) 0.082(3) Uani 0.5 1 d D U P H 2
F72B F 0.3290(7) 0.6348(5) 0.7888(7) 0.096(3) Uani 0.5 1 d D U P H 2
F70B F 0.2004(9) 0.6358(6) 0.7699(7) 0.088(3) Uani 0.5 1 d D U P H 2
C77B C 0.1686(8) 0.8006(6) 0.8185(6) 0.063(2) Uani 0.5 1 d D U P H 2
F68B F 0.1559(6) 0.8007(7) 0.8843(5) 0.085(3) Uani 0.5 1 d D U P H 2
F69B F 0.0994(6) 0.7642(7) 0.8061(5) 0.075(3) Uani 0.5 1 d D . P H 2
F67B F 0.1754(6) 0.8758(4) 0.7885(7) 0.103(3) Uani 0.5 1 d D . P H 2
C50B C 0.6719(11) 0.6085(12) 0.2418(7) 0.056(3) Uani 0.31 1 d D U P B 2
F9B F 0.6904(12) 0.6679(11) 0.1982(6) 0.097(5) Uani 0.31 1 d . . P B 2
O3B O 0.3780(7) 0.6968(4) 0.4107(4) 0.055(2) Uani 0.5 1 d . U P A 2
C55 C 0.3484(3) 0.7215(3) 0.4704(2) 0.0554(11) Uani 1 1 d D U . . .
C58B C 0.3330(12) 0.6535(11) 0.5228(9) 0.085(3) Uani 0.36 1 d D U P A 2
F25B F 0.2400(14) 0.6362(19) 0.5485(10) 0.108(7) Uani 0.36 1 d D U P A 2
F26B F 0.3535(14) 0.6771(11) 0.5773(7) 0.113(5) Uani 0.36 1 d D U P A 2
F27B F 0.3921(11) 0.5922(8) 0.5033(6) 0.064(3) Uani 0.36 1 d D U P A 2
C57B C 0.4335(12) 0.7660(11) 0.4713(10) 0.085(3) Uani 0.36 1 d D U P A 2
F22B F 0.5003(9) 0.7151(9) 0.4796(6) 0.088(3) Uani 0.36 1 d D U P A 2
F23B F 0.4053(11) 0.8197(10) 0.5196(8) 0.092(3) Uani 0.36 1 d D U P A 2
C56B C 0.2694(12) 0.7775(10) 0.4844(7) 0.084(3) Uani 0.36 1 d D U P A 2
F21B F 0.2939(10) 0.8475(6) 0.4460(6) 0.089(3) Uani 0.36 1 d D U P A 2
F19B F 0.2356(9) 0.7876(8) 0.5494(5) 0.093(3) Uani 0.36 1 d D U P A 2
F20B F 0.2000(8) 0.7410(9) 0.4718(6) 0.099(4) Uani 0.36 1 d D U P A 2
F21A F 0.3034(7) 0.8263(5) 0.4104(5) 0.120(3) Uani 0.64 1 d . . P A 1
C58C C 0.2983(15) 0.6783(11) 0.5403(9) 0.086(3) Uani 0.28 1 d D U P A 3
F27C F 0.3613(14) 0.6254(14) 0.5531(7) 0.090(4) Uani 0.28 1 d D U P A 3
F25C F 0.2198(18) 0.6453(18) 0.5337(14) 0.101(6) Uani 0.28 1 d D U P A 3
F26C F 0.2941(16) 0.7303(12) 0.5869(7) 0.099(4) Uani 0.28 1 d D U P A 3
C57C C 0.4177(13) 0.7809(11) 0.4746(9) 0.086(3) Uani 0.28 1 d D U P A 3
F22C F 0.4793(16) 0.7438(15) 0.5014(12) 0.078(4) Uani 0.28 1 d D U P A 3
F23C F 0.3884(14) 0.8579(11) 0.4854(10) 0.102(4) Uani 0.28 1 d D U P A 3
F24B F 0.4735(6) 0.8030(5) 0.4133(4) 0.092(2) Uani 0.64 1 d D U P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.2945(10) . ?
Fe1 P5 2.3521(12) . ?
Fe1 P2 2.3680(11) . ?
Fe1 P3 2.3830(12) . ?
Fe1 P4 2.3863(12) . ?
Fe1 C17 2.108(4) . ?
Fe1 C18 2.109(3) . ?
Fe1 C16 2.107(4) . ?
Fe1 C14 2.112(4) . ?
Fe1 C15 2.109(4) . ?
Fe2 P6 2.3063(10) . ?
Fe2 P7 2.3628(12) . ?
Fe2 P10 2.3428(12) . ?
Fe2 P8 2.3812(13) . ?
Fe2 P9 2.3964(12) . ?
Fe2 C38 2.093(4) . ?
Fe2 C37 2.100(4) . ?
Fe2 C41 2.103(4) . ?
Fe2 C39 2.085(4) . ?
Fe2 C40 2.084(4) . ?
P1 P5 2.1064(15) . ?
P1 P2 2.0917(15) . ?
P1 C1 1.866(4) . ?
Al2 O5 1.719(3) . ?
Al2 O7 1.724(3) . ?
Al2 O6 1.722(3) . ?
Al2 O8A 1.73(3) . ?
Al2 O8B 1.72(2) . ?
P6 P7 2.0956(16) . ?
P6 P10 2.0984(15) . ?
P6 C24 1.866(4) . ?
Al1 O1 1.709(3) . ?
Al1 O2A 1.732(5) . ?
Al1 O3A 1.726(7) . ?
Al1 O2B 1.654(15) . ?
Al1 O4A 1.711(9) . ?
Al1 O4B 1.731(12) . ?
Al1 O3B 1.690(8) . ?
P7 P8 2.1198(17) . ?
P10 P9 2.1168(18) . ?
P5 P4 2.1166(18) . ?
P8 P9 2.119(2) . ?
P2 P3 2.107(2) . ?
P3 P4 2.118(3) . ?
O5 C63 1.349(5) . ?
O7 C71 1.343(5) . ?
O6 C67 1.338(5) . ?
F40 C65 1.321(6) . ?
F62 C74 1.318(6) . ?
O1 C47 1.332(5) . ?
F39 C64 1.338(6) . ?
F63 C74 1.333(7) . ?
F41 C65 1.378(8) . ?
F7 C50A 1.357(7) . ?
F7 C50B 1.406(18) . ?
O2A C51 1.335(6) . ?
F38 C64 1.330(8) . ?
F52 C70A 1.358(12) . ?
F52 C70B 1.17(3) . ?
F61 C74 1.320(6) . ?
F8 C50A 1.304(8) . ?
F8 C50B 1.275(18) . ?
F12 C52A 1.336(10) . ?
F12 C52B 1.35(4) . ?
F43 C66 1.332(6) . ?
F4 C49A 1.355(9) . ?
F4 C49B 1.48(2) . ?
F45 C66 1.297(7) . ?
F44 C66 1.369(8) . ?
C1 H1 1.0000 . ?
C1 C2 1.530(5) . ?
C1 C8 1.514(5) . ?
F37 C64 1.302(7) . ?
C2 C3 1.381(6) . ?
C2 C7 1.382(6) . ?
F11A C52A 1.312(9) . ?
F9A C50A 1.332(11) . ?
F46 C68 1.301(6) . ?
F2 C48A 1.299(9) . ?
F2 C48B 1.417(18) . ?
C17 C18 1.413(5) . ?
C17 C16 1.419(6) . ?
C17 C22 1.502(6) . ?
C18 C14 1.431(6) . ?
C18 C23 1.500(6) . ?
F49 C69 1.321(7) . ?
C47 C50A 1.538(7) . ?
C47 C49A 1.550(8) . ?
C47 C48A 1.583(8) . ?
C47 C48B 1.566(13) . ?
C47 C49B 1.524(13) . ?
C47 C50B 1.567(12) . ?
C16 C15 1.397(7) . ?
C16 C21 1.504(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
C38 C37 1.417(6) . ?
C38 C39 1.422(6) . ?
C38 C43 1.486(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.389(5) . ?
C26 C27 1.389(6) . ?
F6A C49A 1.353(12) . ?
C24 H24 1.0000 . ?
C24 C25 1.518(5) . ?
C24 C31 1.520(6) . ?
C37 C41 1.402(6) . ?
C37 C42 1.506(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.397(7) . ?
C25 C30 1.385(6) . ?
C41 C40 1.398(8) . ?
C41 C46 1.501(7) . ?
F13A C53A 1.345(10) . ?
C8 C13 1.371(7) . ?
C8 C9 1.403(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.400(6) . ?
C32 C33 1.396(7) . ?
C63 C65 1.523(6) . ?
C63 C64 1.546(7) . ?
C63 C66 1.568(8) . ?
O3A C55 1.339(9) . ?
F53A C70A 1.346(13) . ?
C31 C36 1.396(6) . ?
F15A C53A 1.344(9) . ?
C39 C40 1.440(8) . ?
C39 C44 1.483(7) . ?
C14 C15 1.433(7) . ?
C14 C19 1.475(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(7) . ?
C15 C20 1.501(7) . ?
F51A C69 1.275(9) . ?
F54A C70A 1.312(15) . ?
F48A C68 1.190(8) . ?
C40 C45 1.510(7) . ?
F10A C52A 1.407(10) . ?
F24A C57A 1.347(16) . ?
C36 H36 0.9500 . ?
C36 C35 1.389(7) . ?
C71 C74 1.566(7) . ?
C71 C72 1.549(6) . ?
C71 C73 1.547(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.396(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.379(8) . ?
C30 H30 0.9500 . ?
C30 C29 1.395(7) . ?
C34 H34 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.363(8) . ?
C5 C4 1.359(7) . ?
F14A C53A 1.319(8) . ?
C51 C52A 1.519(9) . ?
C51 C53A 1.552(8) . ?
C51 C54A 1.576(9) . ?
C51 O2B 1.372(15) . ?
C51 C53B 1.566(15) . ?
C51 C52B 1.564(15) . ?
C51 C54B 1.558(16) . ?
F18A C54A 1.356(9) . ?
F16A C54A 1.337(8) . ?
F19A C56A 1.316(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(8) . ?
F3A C48A 1.357(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
F50A C69 1.381(9) . ?
F47A C68 1.532(10) . ?
C65 F42 1.310(6) . ?
F20A C56A 1.288(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.377(8) . ?
C67 C70A 1.602(14) . ?
C67 C69 1.516(8) . ?
C67 C68 1.537(7) . ?
C67 C70B 1.55(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
F23A C57A 1.342(15) . ?
C69 F50B 1.269(15) . ?
C69 F51B 1.503(17) . ?
C29 H29 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.377(10) . ?
C11 C10 1.348(10) . ?
C12 H12 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
F17A C54A 1.317(9) . ?
F22A C57A 1.339(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C10 H10 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C49A F5 1.286(9) . ?
C57A C55 1.548(19) . ?
C48A F1 1.336(9) . ?
C56A C55 1.575(11) . ?
C56A F21A 1.342(13) . ?
F25A C58A 1.33(3) . ?
F27A C58A 1.30(3) . ?
F26A C58A 1.25(3) . ?
C58A C55 1.563(19) . ?
C48B F1 1.358(17) . ?
C48B F3B 1.24(3) . ?
C49B F5 1.23(2) . ?
C49B F6B 1.19(3) . ?
F48B C68 1.494(11) . ?
C68 F47B 1.303(11) . ?
C70B F53B 1.36(3) . ?
C70B F54B 1.28(3) . ?
C72 F55 1.332(6) . ?
C72 F57 1.346(7) . ?
C72 F56 1.316(6) . ?
C73 F60 1.308(7) . ?
C73 F59 1.302(8) . ?
C73 F58 1.349(6) . ?
C53B F15B 1.362(15) . ?
C53B F14B 1.350(15) . ?
C53B F13B 1.363(15) . ?
F10B C52B 1.378(16) . ?
C52B F11B 1.358(15) . ?
C54B F18B 1.385(14) . ?
C54B F16B 1.372(15) . ?
C54B F17B 1.363(15) . ?
O4A C59 1.345(9) . ?
C60A F30A 1.367(11) . ?
C60A F29A 1.368(12) . ?
C60A C59 1.567(11) . ?
C60A F28 1.383(11) . ?
C61A F31 1.325(11) . ?
C61A F33A 1.335(13) . ?
C61A C59 1.528(10) . ?
C61A F32 1.414(13) . ?
C62A F35A 1.334(12) . ?
C62A F34A 1.337(11) . ?
C62A F36A 1.342(12) . ?
C62A C59 1.563(10) . ?
O4B C59 1.345(12) . ?
C60B F30B 1.349(13) . ?
C60B F29B 1.335(13) . ?
C60B C59 1.544(12) . ?
C60B F28 1.344(12) . ?
C61B F31B 1.338(12) . ?
C61B F33B 1.353(12) . ?
C61B F32B 1.341(11) . ?
C61B C59 1.573(11) . ?
C62B F34B 1.349(12) . ?
C62B F36B 1.325(13) . ?
C62B C59 1.537(11) . ?
C59 C60C 1.565(11) . ?
C59 C61C 1.567(11) . ?
C59 C62C 1.574(11) . ?
C60C F28 1.382(11) . ?
C60C F30C 1.359(16) . ?
C61C F35B 1.372(12) . ?
C62C F35C 1.368(15) . ?
C62C F34C 1.341(13) . ?
O8A C75A 1.34(4) . ?
C75A C76A 1.588(17) . ?
C75A C78A 1.561(18) . ?
C75A C77A 1.606(18) . ?
C76A F64A 1.336(10) . ?
C76A F65A 1.292(10) . ?
C76A F66A 1.348(12) . ?
C78A F71A 1.318(14) . ?
C78A F72A 1.278(13) . ?
C78A F70A 1.310(13) . ?
C77A F68A 1.296(12) . ?
C77A F69A 1.323(11) . ?
C77A F67A 1.345(12) . ?
O8B C75B 1.34(4) . ?
C75B C76B 1.527(18) . ?
C75B C78B 1.491(17) . ?
C75B C77B 1.498(17) . ?
C76B F64B 1.344(13) . ?
C76B F65B 1.323(12) . ?
C76B F66B 1.343(12) . ?
C78B F71B 1.353(13) . ?
C78B F72B 1.308(13) . ?
C78B F70B 1.326(13) . ?
C77B F68B 1.372(11) . ?
C77B F69B 1.352(11) . ?
C77B F67B 1.380(11) . ?
C50B F9B 1.30(2) . ?
O3B C55 1.320(9) . ?
C55 C58B 1.526(19) . ?
C55 C57B 1.54(2) . ?
C55 C56B 1.502(18) . ?
C55 C58C 1.598(18) . ?
C55 C57C 1.513(18) . ?
C58B F25B 1.400(15) . ?
C58B F26B 1.396(16) . ?
C58B F27B 1.371(15) . ?
C57B F22B 1.382(15) . ?
C57B F23B 1.394(14) . ?
C56B F21B 1.387(14) . ?
C56B F19B 1.356(13) . ?
C56B F20B 1.359(15) . ?
C58C F27C 1.391(17) . ?
C58C F25C 1.398(17) . ?
C58C F26C 1.369(16) . ?
C57C F22C 1.383(16) . ?
C57C F23C 1.385(16) . ?
C57C F24B 1.366(17) . ?

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
P1 Fe1 P5 53.90(4) . . ?
P1 Fe1 P2 53.28(4) . . ?
P1 Fe1 P3 87.58(4) . . ?
P1 Fe1 P4 87.42(4) . . ?
P5 Fe1 P2 98.63(5) . . ?
P5 Fe1 P3 94.54(6) . . ?
P5 Fe1 P4 53.06(5) . . ?
P2 Fe1 P3 52.66(5) . . ?
P2 Fe1 P4 93.45(6) . . ?
P3 Fe1 P4 52.73(6) . . ?
C17 Fe1 P1 117.58(12) . . ?
C17 Fe1 P5 149.26(12) . . ?
C17 Fe1 P2 94.73(11) . . ?
C17 Fe1 P3 115.45(12) . . ?
C17 Fe1 P4 153.36(12) . . ?
C17 Fe1 C18 39.15(15) . . ?
C17 Fe1 C14 65.80(15) . . ?
C17 Fe1 C15 65.47(17) . . ?
C18 Fe1 P1 105.06(10) . . ?
C18 Fe1 P5 110.76(11) . . ?
C18 Fe1 P2 118.19(12) . . ?
C18 Fe1 P3 154.58(11) . . ?
C18 Fe1 P4 147.52(12) . . ?
C18 Fe1 C14 39.65(16) . . ?
C16 Fe1 P1 152.78(14) . . ?
C16 Fe1 P5 152.85(14) . . ?
C16 Fe1 P2 106.44(13) . . ?
C16 Fe1 P3 92.51(11) . . ?
C16 Fe1 P4 114.06(13) . . ?
C16 Fe1 C17 39.33(17) . . ?
C16 Fe1 C18 66.13(15) . . ?
C16 Fe1 C14 65.91(16) . . ?
C16 Fe1 C15 38.69(19) . . ?
C14 Fe1 P1 124.76(13) . . ?
C14 Fe1 P5 94.13(12) . . ?
C14 Fe1 P2 157.72(13) . . ?
C14 Fe1 P3 144.38(14) . . ?
C14 Fe1 P4 108.80(13) . . ?
C15 Fe1 P1 163.41(14) . . ?
C15 Fe1 P5 114.32(14) . . ?
C15 Fe1 P2 143.02(14) . . ?
C15 Fe1 P3 106.07(13) . . ?
C15 Fe1 P4 93.37(12) . . ?
C15 Fe1 C18 66.32(15) . . ?
C15 Fe1 C14 39.69(18) . . ?
P6 Fe2 P7 53.32(4) . . ?
P6 Fe2 P10 53.65(4) . . ?
P6 Fe2 P8 87.11(4) . . ?
P6 Fe2 P9 86.67(4) . . ?
P7 Fe2 P8 53.08(4) . . ?
P7 Fe2 P9 93.86(5) . . ?
P10 Fe2 P7 99.12(5) . . ?
P10 Fe2 P8 94.66(5) . . ?
P10 Fe2 P9 53.04(5) . . ?
P8 Fe2 P9 52.67(5) . . ?
C38 Fe2 P6 108.12(10) . . ?
C38 Fe2 P7 100.83(11) . . ?
C38 Fe2 P10 130.43(12) . . ?
C38 Fe2 P8 133.14(13) . . ?
C38 Fe2 P9 163.50(11) . . ?
C38 Fe2 C37 39.51(16) . . ?
C38 Fe2 C41 66.32(15) . . ?
C37 Fe2 P6 136.29(12) . . ?
C37 Fe2 P7 97.23(12) . . ?
C37 Fe2 P10 162.67(12) . . ?
C37 Fe2 P8 99.74(12) . . ?
C37 Fe2 P9 131.39(12) . . ?
C37 Fe2 C41 38.96(17) . . ?
C41 Fe2 P6 174.43(12) . . ?
C41 Fe2 P7 126.13(15) . . ?
C41 Fe2 P10 129.89(14) . . ?
C41 Fe2 P8 96.53(14) . . ?
C41 Fe2 P9 98.89(12) . . ?
C39 Fe2 P6 109.40(13) . . ?
C39 Fe2 P7 135.01(15) . . ?
C39 Fe2 P10 97.67(13) . . ?
C39 Fe2 P8 163.21(13) . . ?
C39 Fe2 P9 129.02(15) . . ?
C39 Fe2 C38 39.80(18) . . ?
C39 Fe2 C37 66.40(16) . . ?
C39 Fe2 C41 66.78(18) . . ?
C40 Fe2 P6 140.24(18) . . ?
C40 Fe2 P7 162.78(14) . . ?
C40 Fe2 P10 98.06(14) . . ?
C40 Fe2 P8 126.37(17) . . ?
C40 Fe2 P9 97.32(14) . . ?
C40 Fe2 C38 66.70(17) . . ?
C40 Fe2 C37 65.56(17) . . ?
C40 Fe2 C41 39.0(2) . . ?
C40 Fe2 C39 40.4(2) . . ?
P5 P1 Fe1 64.45(4) . . ?
P2 P1 Fe1 65.16(4) . . ?
P2 P1 P5 116.99(6) . . ?
C1 P1 Fe1 129.09(12) . . ?
C1 P1 P5 125.65(13) . . ?
C1 P1 P2 114.89(14) . . ?
O5 Al2 O7 107.89(13) . . ?
O5 Al2 O6 109.43(14) . . ?
O5 Al2 O8A 119.0(5) . . ?
O5 Al2 O8B 108.1(4) . . ?
O7 Al2 O8A 104.2(8) . . ?
O6 Al2 O7 111.74(14) . . ?
O6 Al2 O8A 104.5(8) . . ?
O8B Al2 O7 109.4(7) . . ?
O8B Al2 O6 110.1(8) . . ?
P7 P6 Fe2 64.72(4) . . ?
P7 P6 P10 117.29(6) . . ?
P10 P6 Fe2 64.06(4) . . ?
C24 P6 Fe2 126.92(12) . . ?
C24 P6 P7 115.33(14) . . ?
C24 P6 P10 123.55(14) . . ?
O1 Al1 O2A 105.5(2) . . ?
O1 Al1 O3A 111.5(3) . . ?
O1 Al1 O4A 113.3(3) . . ?
O1 Al1 O4B 107.0(4) . . ?
O2B Al1 O1 122.5(5) . . ?
O2B Al1 O3A 87.4(6) . . ?
O2B Al1 O4A 110.1(7) . . ?
O4A Al1 O3A 108.6(4) . . ?
O4B Al1 O2A 100.0(4) . . ?
O3B Al1 O1 108.8(4) . . ?
O3B Al1 O2A 123.7(3) . . ?
O3B Al1 O4B 110.6(4) . . ?
P6 P7 Fe2 61.96(4) . . ?
P6 P7 P8 100.04(7) . . ?
P8 P7 Fe2 63.90(5) . . ?
P6 P10 Fe2 62.28(4) . . ?
P6 P10 P9 99.95(7) . . ?
P9 P10 Fe2 64.77(5) . . ?
P1 P5 Fe1 61.65(4) . . ?
P1 P5 P4 100.01(8) . . ?
P4 P5 Fe1 64.30(5) . . ?
P7 P8 Fe2 63.02(4) . . ?
P9 P8 Fe2 64.03(5) . . ?
P9 P8 P7 110.20(7) . . ?
P1 P2 Fe1 61.56(4) . . ?
P1 P2 P3 100.89(8) . . ?
P3 P2 Fe1 64.03(5) . . ?
P10 P9 Fe2 62.18(4) . . ?
P10 P9 P8 110.15(7) . . ?
P8 P9 Fe2 63.30(5) . . ?
P2 P3 Fe1 63.30(4) . . ?
P2 P3 P4 110.02(7) . . ?
P4 P3 Fe1 63.72(5) . . ?
P5 P4 Fe1 62.64(4) . . ?
P5 P4 P3 110.45(7) . . ?
P3 P4 Fe1 63.56(5) . . ?
C63 O5 Al2 148.0(3) . . ?
C71 O7 Al2 147.6(3) . . ?
C67 O6 Al2 148.8(3) . . ?
C47 O1 Al1 151.9(3) . . ?
C51 O2A Al1 149.2(4) . . ?
P1 C1 H1 106.4 . . ?
C2 C1 P1 106.9(2) . . ?
C2 C1 H1 106.4 . . ?
C8 C1 P1 114.5(3) . . ?
C8 C1 H1 106.4 . . ?
C8 C1 C2 115.6(3) . . ?
C3 C2 C1 122.5(3) . . ?
C3 C2 C7 119.0(4) . . ?
C7 C2 C1 118.5(4) . . ?
C18 C17 Fe1 70.5(2) . . ?
C18 C17 C16 108.7(4) . . ?
C18 C17 C22 125.0(4) . . ?
C16 C17 Fe1 70.3(2) . . ?
C16 C17 C22 126.2(4) . . ?
C22 C17 Fe1 128.6(3) . . ?
C17 C18 Fe1 70.4(2) . . ?
C17 C18 C14 107.4(3) . . ?
C17 C18 C23 126.6(4) . . ?
C14 C18 Fe1 70.3(2) . . ?
C14 C18 C23 125.6(4) . . ?
C23 C18 Fe1 130.0(3) . . ?
O1 C47 C50A 112.1(4) . . ?
O1 C47 C49A 109.4(4) . . ?
O1 C47 C48A 109.4(4) . . ?
O1 C47 C48B 111.2(7) . . ?
O1 C47 C49B 105.7(9) . . ?
O1 C47 C50B 110.2(7) . . ?
C50A C47 C49A 109.9(5) . . ?
C50A C47 C48A 109.1(5) . . ?
C49A C47 C48A 106.9(5) . . ?
C48B C47 C50B 106.8(10) . . ?
C49B C47 C48B 113.6(12) . . ?
C49B C47 C50B 109.4(11) . . ?
C17 C16 Fe1 70.4(2) . . ?
C17 C16 C21 124.4(5) . . ?
C15 C16 Fe1 70.7(2) . . ?
C15 C16 C17 108.2(4) . . ?
C15 C16 C21 127.2(5) . . ?
C21 C16 Fe1 129.0(3) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C37 C38 Fe2 70.5(2) . . ?
C37 C38 C39 107.6(4) . . ?
C37 C38 C43 127.2(5) . . ?
C39 C38 Fe2 69.8(2) . . ?
C39 C38 C43 125.0(5) . . ?
C43 C38 Fe2 128.6(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C25 120.2(4) . . ?
P6 C24 H24 107.0 . . ?
C25 C24 P6 105.8(3) . . ?
C25 C24 H24 107.0 . . ?
C25 C24 C31 115.9(3) . . ?
C31 C24 P6 113.5(3) . . ?
C31 C24 H24 107.0 . . ?
C38 C37 Fe2 70.0(2) . . ?
C38 C37 C42 123.9(4) . . ?
C41 C37 Fe2 70.6(2) . . ?
C41 C37 C38 109.0(4) . . ?
C41 C37 C42 127.0(5) . . ?
C42 C37 Fe2 128.4(3) . . ?
C2 C7 H7 120.1 . . ?
C2 C7 C6 119.9(4) . . ?
C6 C7 H7 120.1 . . ?
C26 C25 C24 122.2(4) . . ?
C30 C25 C26 119.1(4) . . ?
C30 C25 C24 118.6(4) . . ?
C37 C41 Fe2 70.4(2) . . ?
C37 C41 C46 124.8(6) . . ?
C40 C41 Fe2 69.8(2) . . ?
C40 C41 C37 108.0(4) . . ?
C40 C41 C46 127.1(5) . . ?
C46 C41 Fe2 127.9(3) . . ?
C13 C8 C1 123.8(4) . . ?
C13 C8 C9 118.9(4) . . ?
C9 C8 C1 117.3(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
O5 C63 C65 113.0(4) . . ?
O5 C63 C64 109.1(4) . . ?
O5 C63 C66 108.6(4) . . ?
C65 C63 C64 111.9(4) . . ?
C65 C63 C66 107.8(4) . . ?
C64 C63 C66 106.1(5) . . ?
C55 O3A Al1 150.6(6) . . ?
C32 C31 C24 118.2(4) . . ?
C36 C31 C24 123.3(4) . . ?
C36 C31 C32 118.4(4) . . ?
C38 C39 Fe2 70.4(2) . . ?
C38 C39 C40 106.7(4) . . ?
C38 C39 C44 128.0(6) . . ?
C40 C39 Fe2 69.7(3) . . ?
C40 C39 C44 125.1(6) . . ?
C44 C39 Fe2 128.0(3) . . ?
C18 C14 Fe1 70.1(2) . . ?
C18 C14 C15 107.3(4) . . ?
C18 C14 C19 126.4(5) . . ?
C15 C14 Fe1 70.0(2) . . ?
C15 C14 C19 126.0(5) . . ?
C19 C14 Fe1 129.9(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.8 . . ?
C16 C15 Fe1 70.6(2) . . ?
C16 C15 C14 108.4(4) . . ?
C16 C15 C20 126.5(5) . . ?
C14 C15 Fe1 70.3(2) . . ?
C14 C15 C20 124.8(5) . . ?
C20 C15 Fe1 129.8(3) . . ?
C41 C40 Fe2 71.2(2) . . ?
C41 C40 C39 108.6(4) . . ?
C41 C40 C45 125.3(6) . . ?
C39 C40 Fe2 69.9(2) . . ?
C39 C40 C45 126.0(6) . . ?
C45 C40 Fe2 127.9(4) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.3(4) . . ?
C35 C36 H36 119.9 . . ?
O7 C71 C74 110.0(3) . . ?
O7 C71 C72 107.7(4) . . ?
O7 C71 C73 111.4(4) . . ?
C72 C71 C74 109.8(4) . . ?
C73 C71 C74 108.4(4) . . ?
C73 C71 C72 109.5(4) . . ?
C8 C13 H13 119.6 . . ?
C8 C13 C12 120.7(5) . . ?
C12 C13 H13 119.6 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
C25 C30 H30 120.0 . . ?
C25 C30 C29 120.0(5) . . ?
C29 C30 H30 120.0 . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
O2A C51 C53B 97.0(8) . . ?
O2A C51 C52B 106.5(11) . . ?
O2A C51 C54B 125.2(8) . . ?
C52A C51 C53A 111.5(6) . . ?
C52A C51 C54A 106.4(6) . . ?
C53A C51 C54A 106.3(5) . . ?
O2B C51 C52A 93.8(7) . . ?
O2B C51 C53A 120.2(8) . . ?
O2B C51 C54A 117.2(8) . . ?
C52B C51 C53B 94.3(16) . . ?
C54B C51 C53B 117.3(11) . . ?
C54B C51 C52B 111.5(13) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F62 C74 F63 107.1(5) . . ?
F62 C74 F61 107.9(5) . . ?
F62 C74 C71 110.8(4) . . ?
F63 C74 C71 110.3(4) . . ?
F61 C74 F63 107.3(4) . . ?
F61 C74 C71 113.2(5) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.2(5) . . ?
C5 C6 H6 119.9 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
F40 C65 F41 105.5(4) . . ?
F40 C65 C63 114.6(5) . . ?
F41 C65 C63 108.6(4) . . ?
F42 C65 F40 108.9(4) . . ?
F42 C65 F41 106.9(5) . . ?
F42 C65 C63 111.8(4) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
O6 C67 C70A 106.5(5) . . ?
O6 C67 C69 109.9(4) . . ?
O6 C67 C68 110.7(4) . . ?
O6 C67 C70B 115.8(12) . . ?
C69 C67 C70A 107.8(6) . . ?
C69 C67 C68 108.3(5) . . ?
C69 C67 C70B 114.8(12) . . ?
C68 C67 C70A 113.5(6) . . ?
C68 C67 C70B 96.3(10) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F39 C64 C63 112.2(4) . . ?
F38 C64 F39 107.9(6) . . ?
F38 C64 C63 110.1(4) . . ?
F37 C64 F39 108.1(5) . . ?
F37 C64 F38 106.1(5) . . ?
F37 C64 C63 112.1(5) . . ?
F52 C70A C67 109.0(8) . . ?
F53A C70A F52 104.7(9) . . ?
F53A C70A C67 109.3(9) . . ?
F54A C70A F52 113.9(10) . . ?
F54A C70A F53A 106.4(11) . . ?
F54A C70A C67 113.1(9) . . ?
F12 C52A F10A 109.3(7) . . ?
F12 C52A C51 110.2(6) . . ?
F11A C52A F12 111.2(8) . . ?
F11A C52A F10A 105.2(9) . . ?
F11A C52A C51 115.0(7) . . ?
F10A C52A C51 105.5(7) . . ?
F49 C69 F50A 100.2(6) . . ?
F49 C69 C67 113.9(6) . . ?
F49 C69 F51B 87.6(6) . . ?
F51A C69 F49 114.2(6) . . ?
F51A C69 F50A 108.8(7) . . ?
F51A C69 C67 113.4(6) . . ?
F50A C69 C67 104.9(6) . . ?
F50B C69 F49 122.9(8) . . ?
F50B C69 C67 117.9(7) . . ?
F50B C69 F51B 103.9(12) . . ?
F51B C69 C67 101.4(8) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.4(5) . . ?
C28 C29 H29 119.8 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(5) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 C13 119.0(6) . . ?
C11 C12 H12 120.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F43 C66 F44 104.9(5) . . ?
F43 C66 C63 113.6(5) . . ?
F45 C66 F43 109.4(5) . . ?
F45 C66 F44 107.1(6) . . ?
F45 C66 C63 112.8(5) . . ?
F44 C66 C63 108.6(5) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F7 C50A C47 111.3(5) . . ?
F8 C50A F7 105.7(6) . . ?
F8 C50A F9A 106.8(6) . . ?
F8 C50A C47 111.5(5) . . ?
F9A C50A F7 111.2(7) . . ?
F9A C50A C47 110.2(6) . . ?
F13A C53A C51 112.6(6) . . ?
F15A C53A F13A 106.7(7) . . ?
F15A C53A C51 109.2(5) . . ?
F14A C53A F13A 107.5(6) . . ?
F14A C53A F15A 109.0(7) . . ?
F14A C53A C51 111.7(6) . . ?
F18A C54A C51 110.2(6) . . ?
F16A C54A C51 113.4(6) . . ?
F16A C54A F18A 107.9(7) . . ?
F17A C54A C51 110.5(6) . . ?
F17A C54A F18A 107.2(7) . . ?
F17A C54A F16A 107.3(8) . . ?
F4 C49A C47 111.4(6) . . ?
F6A C49A F4 108.9(6) . . ?
F6A C49A C47 108.3(6) . . ?
F5 C49A F4 109.2(7) . . ?
F5 C49A C47 112.8(6) . . ?
F5 C49A F6A 106.1(8) . . ?
F24A C57A C55 108.7(14) . . ?
F23A C57A F24A 102.6(16) . . ?
F23A C57A C55 111.2(13) . . ?
F22A C57A F24A 118.0(17) . . ?
F22A C57A F23A 107.5(18) . . ?
F22A C57A C55 108.6(16) . . ?
F2 C48A C47 111.9(6) . . ?
F2 C48A F3A 111.0(8) . . ?
F2 C48A F1 107.1(7) . . ?
F3A C48A C47 109.3(7) . . ?
F1 C48A C47 107.9(6) . . ?
F1 C48A F3A 109.5(7) . . ?
F19A C56A C55 112.8(8) . . ?
F19A C56A F21A 111.8(9) . . ?
F20A C56A F19A 106.9(10) . . ?
F20A C56A C55 111.9(7) . . ?
F20A C56A F21A 106.1(9) . . ?
F21A C56A C55 107.1(9) . . ?
F25A C58A C55 108(2) . . ?
F27A C58A F25A 108(2) . . ?
F27A C58A C55 107.7(19) . . ?
F26A C58A F25A 111(2) . . ?
F26A C58A F27A 109(3) . . ?
F26A C58A C55 114.2(19) . . ?
F2 C48B C47 106.7(10) . . ?
F1 C48B F2 99.6(12) . . ?
F1 C48B C47 107.8(10) . . ?
F3B C48B F2 117.2(15) . . ?
F3B C48B C47 114.3(14) . . ?
F3B C48B F1 110.0(16) . . ?
F4 C49B C47 106.3(12) . . ?
F5 C49B F4 104.7(14) . . ?
F5 C49B C47 117.9(17) . . ?
F6B C49B F4 109(2) . . ?
F6B C49B C47 114.0(18) . . ?
F6B C49B F5 104.5(19) . . ?
F46 C68 F47A 93.3(5) . . ?
F46 C68 C67 114.8(4) . . ?
F46 C68 F48B 91.8(6) . . ?
F46 C68 F47B 120.1(7) . . ?
F48A C68 F46 119.5(6) . . ?
F48A C68 F47A 103.3(7) . . ?
F48A C68 C67 117.0(5) . . ?
F47A C68 C67 103.1(5) . . ?
F48B C68 C67 104.7(7) . . ?
F47B C68 C67 119.8(7) . . ?
F47B C68 F48B 96.3(11) . . ?
F52 C70B C67 124(3) . . ?
F52 C70B F53B 105(2) . . ?
F52 C70B F54B 105(2) . . ?
F53B C70B C67 102.3(19) . . ?
F54B C70B C67 111(2) . . ?
F54B C70B F53B 108(3) . . ?
F55 C72 C71 113.2(5) . . ?
F55 C72 F57 107.3(4) . . ?
F57 C72 C71 110.4(4) . . ?
F56 C72 C71 111.1(4) . . ?
F56 C72 F55 107.0(4) . . ?
F56 C72 F57 107.6(5) . . ?
F60 C73 C71 112.2(4) . . ?
F60 C73 F58 107.4(5) . . ?
F59 C73 C71 110.7(5) . . ?
F59 C73 F60 107.3(4) . . ?
F59 C73 F58 108.2(5) . . ?
F58 C73 C71 110.9(4) . . ?
C51 O2B Al1 155.8(12) . . ?
F15B C53B C51 115.7(16) . . ?
F15B C53B F13B 105(2) . . ?
F14B C53B C51 112.3(15) . . ?
F14B C53B F15B 99.8(19) . . ?
F14B C53B F13B 129(2) . . ?
F13B C53B C51 95.6(15) . . ?
F12 C52B C51 107(2) . . ?
F12 C52B F10B 114(2) . . ?
F12 C52B F11B 90(2) . . ?
F10B C52B C51 118(2) . . ?
F11B C52B C51 112(2) . . ?
F11B C52B F10B 113(2) . . ?
F18B C54B C51 95.3(13) . . ?
F16B C54B C51 98.4(12) . . ?
F16B C54B F18B 119(2) . . ?
F17B C54B C51 95.6(13) . . ?
F17B C54B F18B 134(2) . . ?
F17B C54B F16B 103.4(17) . . ?
C59 O4A Al1 149.2(6) . . ?
F30A C60A F29A 102.8(9) . . ?
F30A C60A C59 108.2(8) . . ?
F30A C60A F28 113.5(9) . . ?
F29A C60A C59 108.2(9) . . ?
F29A C60A F28 117.7(11) . . ?
F28 C60A C59 106.1(7) . . ?
F31 C61A F33A 112.4(13) . . ?
F31 C61A C59 110.1(8) . . ?
F31 C61A F32 104.0(8) . . ?
F33A C61A C59 110.8(10) . . ?
F33A C61A F32 110.2(11) . . ?
F32 C61A C59 109.0(8) . . ?
F35A C62A F34A 113.5(12) . . ?
F35A C62A F36A 106.3(11) . . ?
F35A C62A C59 109.8(8) . . ?
F34A C62A F36A 105.5(10) . . ?
F34A C62A C59 110.4(8) . . ?
F36A C62A C59 111.2(9) . . ?
C59 O4B Al1 146.6(7) . . ?
F30B C60B C59 107.2(11) . . ?
F29B C60B F30B 107.4(11) . . ?
F29B C60B C59 112.9(10) . . ?
F29B C60B F28 97.5(9) . . ?
F28 C60B F30B 122.2(15) . . ?
F28 C60B C59 109.4(8) . . ?
F31B C61B F33B 105.1(11) . . ?
F31B C61B F32B 109.5(11) . . ?
F31B C61B C59 111.8(9) . . ?
F33B C61B C59 110.6(9) . . ?
F32B C61B F33B 106.1(10) . . ?
F32B C61B C59 113.3(9) . . ?
F34B C62B C59 109.7(9) . . ?
F36B C62B F34B 107.2(12) . . ?
F36B C62B C59 109.9(10) . . ?
O4A C59 C60A 108.2(6) . . ?
O4A C59 C61A 107.8(6) . . ?
O4A C59 C62A 105.7(5) . . ?
C61A C59 C60A 111.5(6) . . ?
C61A C59 C62A 111.1(6) . . ?
C62A C59 C60A 112.3(6) . . ?
O4B C59 C60B 114.8(7) . . ?
O4B C59 C61B 104.1(6) . . ?
O4B C59 C62B 109.1(6) . . ?
C60B C59 C61B 109.9(7) . . ?
C62B C59 C60B 110.4(7) . . ?
C62B C59 C61B 108.1(7) . . ?
C60C C59 C61C 106.4(7) . . ?
C60C C59 C62C 107.0(7) . . ?
C61C C59 C62C 107.9(8) . . ?
F28 C60C C59 106.3(7) . . ?
F30C C60C C59 109.3(13) . . ?
F30C C60C F28 118.8(14) . . ?
F35B C61C C59 107.4(8) . . ?
F35C C62C C59 106.7(11) . . ?
F34C C62C C59 114.2(10) . . ?
F34C C62C F35C 109.0(14) . . ?
C75A O8A Al2 141.0(19) . . ?
O8A C75A C76A 114.9(15) . . ?
O8A C75A C78A 108.8(18) . . ?
O8A C75A C77A 107.3(14) . . ?
C76A C75A C77A 106.7(13) . . ?
C78A C75A C76A 107.4(13) . . ?
C78A C75A C77A 111.8(13) . . ?
F64A C76A C75A 111.9(10) . . ?
F64A C76A F66A 102.8(10) . . ?
F65A C76A C75A 114.6(12) . . ?
F65A C76A F64A 109.3(9) . . ?
F65A C76A F66A 107.6(9) . . ?
F66A C76A C75A 110.0(11) . . ?
F71A C78A C75A 106.7(15) . . ?
F72A C78A C75A 111.0(14) . . ?
F72A C78A F71A 104.3(14) . . ?
F72A C78A F70A 108.7(14) . . ?
F70A C78A C75A 112.7(14) . . ?
F70A C78A F71A 113.1(16) . . ?
F68A C77A C75A 109.2(13) . . ?
F68A C77A F69A 108.0(12) . . ?
F68A C77A F67A 114.3(15) . . ?
F69A C77A C75A 111.2(13) . . ?
F69A C77A F67A 104.7(10) . . ?
F67A C77A C75A 109.4(11) . . ?
C75B O8B Al2 154.4(19) . . ?
O8B C75B C76B 104.4(13) . . ?
O8B C75B C78B 110.7(18) . . ?
O8B C75B C77B 113.1(15) . . ?
C78B C75B C76B 101.6(13) . . ?
C78B C75B C77B 113.0(14) . . ?
C77B C75B C76B 113.1(15) . . ?
F64B C76B C75B 108.5(12) . . ?
F65B C76B C75B 110.6(14) . . ?
F65B C76B F64B 105.8(12) . . ?
F65B C76B F66B 109.1(12) . . ?
F66B C76B C75B 114.9(13) . . ?
F66B C76B F64B 107.5(14) . . ?
F71B C78B C75B 111.0(13) . . ?
F72B C78B C75B 118.7(15) . . ?
F72B C78B F71B 99.8(12) . . ?
F72B C78B F70B 109.7(13) . . ?
F70B C78B C75B 119.0(14) . . ?
F70B C78B F71B 93.9(12) . . ?
F68B C77B C75B 108.7(12) . . ?
F68B C77B F67B 112.8(11) . . ?
F69B C77B C75B 111.3(13) . . ?
F69B C77B F68B 111.9(10) . . ?
F69B C77B F67B 106.9(9) . . ?
F67B C77B C75B 105.2(10) . . ?
F7 C50B C47 107.2(11) . . ?
F8 C50B F7 104.5(13) . . ?
F8 C50B C47 111.4(11) . . ?
F8 C50B F9B 102.9(14) . . ?
F9B C50B F7 117.0(14) . . ?
F9B C50B C47 113.5(14) . . ?
C55 O3B Al1 160.6(6) . . ?
O3A C55 C57A 124.9(8) . . ?
O3A C55 C56A 109.8(6) . . ?
O3A C55 C58A 91.5(11) . . ?
C57A C55 C56A 110.5(9) . . ?
C57A C55 C58A 108.1(14) . . ?
C58A C55 C56A 109.7(12) . . ?
O3B C55 C58B 112.4(8) . . ?
O3B C55 C57B 99.6(9) . . ?
O3B C55 C56B 116.6(8) . . ?
C58B C55 C57B 106.7(12) . . ?
C56B C55 C58B 111.5(8) . . ?
C56B C55 C57B 108.8(9) . . ?
C57C C55 C58C 111.2(10) . . ?
F25B C58B C55 109.8(14) . . ?
F26B C58B C55 110.5(13) . . ?
F26B C58B F25B 102.4(18) . . ?
F27B C58B C55 112.2(12) . . ?
F27B C58B F25B 118(2) . . ?
F27B C58B F26B 102.8(16) . . ?
F22B C57B C55 112.0(14) . . ?
F22B C57B F23B 113.3(17) . . ?
F23B C57B C55 107.2(13) . . ?
F21B C56B C55 110.1(11) . . ?
F19B C56B C55 110.9(12) . . ?
F19B C56B F21B 113.9(14) . . ?
F19B C56B F20B 103.0(14) . . ?
F20B C56B C55 107.4(12) . . ?
F20B C56B F21B 111.3(15) . . ?
F27C C58C C55 105.7(14) . . ?
F27C C58C F25C 116(2) . . ?
F25C C58C C55 104.8(17) . . ?
F26C C58C C55 108.1(14) . . ?
F26C C58C F27C 99.2(19) . . ?
F26C C58C F25C 122(2) . . ?
F22C C57C C55 109.7(15) . . ?
F22C C57C F23C 123.6(19) . . ?
F23C C57C C55 117.2(16) . . ?
F24B C57C C55 109.7(12) . . ?
F24B C57C F22C 100.6(17) . . ?
F24B C57C F23C 91.7(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 C1 C2 -154.8(2) . . . . ?
Fe1 P1 C1 C8 75.8(3) . . . . ?
Fe1 C17 C18 C14 -60.8(3) . . . . ?
Fe1 C17 C18 C23 125.9(4) . . . . ?
Fe1 C17 C16 C15 60.9(3) . . . . ?
Fe1 C17 C16 C21 -124.4(4) . . . . ?
Fe1 C18 C14 C15 -60.4(3) . . . . ?
Fe1 C18 C14 C19 125.5(5) . . . . ?
Fe1 C16 C15 C14 60.4(3) . . . . ?
Fe1 C16 C15 C20 -125.7(4) . . . . ?
Fe1 C14 C15 C16 -60.6(3) . . . . ?
Fe1 C14 C15 C20 125.3(4) . . . . ?
Fe2 P6 C24 C25 -140.3(2) . . . . ?
Fe2 P6 C24 C31 91.5(3) . . . . ?
Fe2 C38 C37 C41 60.0(3) . . . . ?
Fe2 C38 C37 C42 -123.5(4) . . . . ?
Fe2 C38 C39 C40 -60.6(3) . . . . ?
Fe2 C38 C39 C44 123.4(5) . . . . ?
Fe2 C37 C41 C40 59.9(3) . . . . ?
Fe2 C37 C41 C46 -123.2(4) . . . . ?
Fe2 C41 C40 C39 60.1(3) . . . . ?
Fe2 C41 C40 C45 -123.7(5) . . . . ?
Fe2 C39 C40 C41 -61.0(3) . . . . ?
Fe2 C39 C40 C45 122.9(5) . . . . ?
P1 C1 C2 C3 -87.6(4) . . . . ?
P1 C1 C2 C7 90.9(4) . . . . ?
P1 C1 C8 C13 44.8(5) . . . . ?
P1 C1 C8 C9 -135.7(3) . . . . ?
Al2 O5 C63 C65 43.0(8) . . . . ?
Al2 O5 C63 C64 168.1(5) . . . . ?
Al2 O5 C63 C66 -76.6(6) . . . . ?
Al2 O7 C71 C74 -56.1(6) . . . . ?
Al2 O7 C71 C72 -175.8(4) . . . . ?
Al2 O7 C71 C73 64.1(7) . . . . ?
Al2 O6 C67 C70A 97.1(7) . . . . ?
Al2 O6 C67 C69 -146.3(5) . . . . ?
Al2 O6 C67 C68 -26.6(9) . . . . ?
Al2 O6 C67 C70B 81.6(13) . . . . ?
Al2 O8A C75A C76A 33(3) . . . . ?
Al2 O8A C75A C78A 152.9(19) . . . . ?
Al2 O8A C75A C77A -86(2) . . . . ?
Al2 O8B C75B C76B 86(2) . . . . ?
Al2 O8B C75B C78B -165.1(19) . . . . ?
Al2 O8B C75B C77B -37(3) . . . . ?
P6 C24 C25 C26 -77.4(4) . . . . ?
P6 C24 C25 C30 100.8(4) . . . . ?
P6 C24 C31 C32 -138.4(3) . . . . ?
P6 C24 C31 C36 44.4(4) . . . . ?
Al1 O1 C47 C50A 60.4(9) . . . . ?
Al1 O1 C47 C49A -177.5(7) . . . . ?
Al1 O1 C47 C48A -60.7(9) . . . . ?
Al1 O1 C47 C48B -18.5(12) . . . . ?
Al1 O1 C47 C49B -142.3(12) . . . . ?
Al1 O1 C47 C50B 99.6(11) . . . . ?
Al1 O2A C51 C53B -128.5(11) . . . . ?
Al1 O2A C51 C52B -31.9(18) . . . . ?
Al1 O2A C51 C54B 100.8(12) . . . . ?
Al1 O3A C55 C57A -71.6(17) . . . . ?
Al1 O3A C55 C56A 63.3(15) . . . . ?
Al1 O3A C55 C58A 174.9(17) . . . . ?
Al1 O4A C59 C60A -48.3(14) . . . . ?
Al1 O4A C59 C61A -168.9(11) . . . . ?
Al1 O4A C59 C62A 72.2(13) . . . . ?
Al1 O4B C59 C60B 35.3(16) . . . . ?
Al1 O4B C59 C61B -84.9(14) . . . . ?
Al1 O4B C59 C62B 159.9(12) . . . . ?
Al1 O3B C55 C58B -22(3) . . . . ?
Al1 O3B C55 C57B 90(3) . . . . ?
Al1 O3B C55 C56B -153(2) . . . . ?
P7 P6 C24 C25 -63.9(3) . . . . ?
P7 P6 C24 C31 167.9(2) . . . . ?
P10 P6 C24 C25 138.8(2) . . . . ?
P10 P6 C24 C31 10.6(3) . . . . ?
P5 P1 C1 C2 121.0(2) . . . . ?
P5 P1 C1 C8 -8.4(4) . . . . ?
P2 P1 C1 C2 -77.5(3) . . . . ?
P2 P1 C1 C8 153.1(3) . . . . ?
O5 Al2 O7 C71 -39.4(5) . . . . ?
O5 Al2 O6 C67 -161.3(6) . . . . ?
O5 Al2 O8A C75A -64(3) . . . . ?
O5 Al2 O8B C75B -85(2) . . . . ?
O5 C63 C65 F40 -160.9(4) . . . . ?
O5 C63 C65 F41 81.4(5) . . . . ?
O5 C63 C65 F42 -36.3(7) . . . . ?
O5 C63 C64 F39 -167.8(5) . . . . ?
O5 C63 C64 F38 -47.6(6) . . . . ?
O5 C63 C64 F37 70.3(6) . . . . ?
O5 C63 C66 F43 -162.1(5) . . . . ?
O5 C63 C66 F45 -36.9(7) . . . . ?
O5 C63 C66 F44 81.6(5) . . . . ?
O7 Al2 O5 C63 159.2(5) . . . . ?
O7 Al2 O6 C67 79.3(6) . . . . ?
O7 Al2 O8A C75A 57(2) . . . . ?
O7 Al2 O8B C75B 32(3) . . . . ?
O7 C71 C74 F62 45.9(5) . . . . ?
O7 C71 C74 F63 -72.5(5) . . . . ?
O7 C71 C74 F61 167.2(4) . . . . ?
O7 C71 C72 F55 164.7(4) . . . . ?
O7 C71 C72 F57 -75.0(5) . . . . ?
O7 C71 C72 F56 44.2(6) . . . . ?
O7 C71 C73 F60 -79.0(6) . . . . ?
O7 C71 C73 F59 40.7(6) . . . . ?
O7 C71 C73 F58 160.8(5) . . . . ?
O6 Al2 O5 C63 37.4(6) . . . . ?
O6 Al2 O7 C71 80.9(5) . . . . ?
O6 Al2 O8A C75A 174(2) . . . . ?
O6 Al2 O8B C75B 155(2) . . . . ?
O6 C67 C70A F52 -172.3(7) . . . . ?
O6 C67 C70A F53A 73.8(9) . . . . ?
O6 C67 C70A F54A -44.5(10) . . . . ?
O6 C67 C69 F49 -170.6(5) . . . . ?
O6 C67 C69 F51A -37.7(8) . . . . ?
O6 C67 C69 F50A 80.9(6) . . . . ?
O6 C67 C69 F50B 34.4(13) . . . . ?
O6 C67 C69 F51B -78.1(7) . . . . ?
O6 C67 C68 F46 -178.9(6) . . . . ?
O6 C67 C68 F48A -31.4(10) . . . . ?
O6 C67 C68 F47A 81.2(5) . . . . ?
O6 C67 C68 F48B -79.8(7) . . . . ?
O6 C67 C68 F47B 26.6(13) . . . . ?
O6 C67 C70B F52 164.3(17) . . . . ?
O6 C67 C70B F53B 46(2) . . . . ?
O6 C67 C70B F54B -68.7(19) . . . . ?
O1 Al1 O2A C51 -178.1(9) . . . . ?
O1 Al1 O3A C55 75.4(14) . . . . ?
O1 Al1 O2B C51 -73(3) . . . . ?
O1 Al1 O4A C59 21.6(13) . . . . ?
O1 Al1 O4B C59 -66.2(14) . . . . ?
O1 Al1 O3B C55 -85(3) . . . . ?
O1 C47 C50A F7 156.8(5) . . . . ?
O1 C47 C50A F8 39.1(7) . . . . ?
O1 C47 C50A F9A -79.3(7) . . . . ?
O1 C47 C49A F4 159.7(5) . . . . ?
O1 C47 C49A F6A -80.6(6) . . . . ?
O1 C47 C49A F5 36.5(9) . . . . ?
O1 C47 C48A F2 160.8(6) . . . . ?
O1 C47 C48A F3A -75.7(7) . . . . ?
O1 C47 C48A F1 43.3(7) . . . . ?
O1 C47 C48B F2 -145.8(8) . . . . ?
O1 C47 C48B F1 -39.6(13) . . . . ?
O1 C47 C48B F3B 83.0(17) . . . . ?
O1 C47 C49B F4 -158.2(12) . . . . ?
O1 C47 C49B F5 -41.2(19) . . . . ?
O1 C47 C49B F6B 82(2) . . . . ?
O1 C47 C50B F7 -156.8(8) . . . . ?
O1 C47 C50B F8 -43.1(15) . . . . ?
O1 C47 C50B F9B 72.5(15) . . . . ?
O2A Al1 O1 C47 -21.9(8) . . . . ?
O2A Al1 O4B C59 -175.9(13) . . . . ?
O2A Al1 O3B C55 40(3) . . . . ?
O2A C51 C53B F15B 32.1(19) . . . . ?
O2A C51 C53B F14B 145.7(18) . . . . ?
O2A C51 C53B F13B -77.7(15) . . . . ?
O2A C51 C52B F12 65.5(17) . . . . ?
O2A C51 C52B F10B -65(3) . . . . ?
O2A C51 C52B F11B 162(2) . . . . ?
O2A C51 C54B F18B -93.2(15) . . . . ?
O2A C51 C54B F16B 146.6(11) . . . . ?
O2A C51 C54B F17B 42.1(16) . . . . ?
C1 C2 C3 C4 179.6(4) . . . . ?
C1 C2 C7 C6 -179.9(4) . . . . ?
C1 C8 C13 C12 179.0(4) . . . . ?
C1 C8 C9 C10 -179.5(4) . . . . ?
C2 C1 C8 C13 -80.2(5) . . . . ?
C2 C1 C8 C9 99.4(4) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C2 C7 C6 C5 0.4(8) . . . . ?
C17 C18 C14 Fe1 60.9(3) . . . . ?
C17 C18 C14 C15 0.5(4) . . . . ?
C17 C18 C14 C19 -173.6(4) . . . . ?
C17 C16 C15 Fe1 -60.7(3) . . . . ?
C17 C16 C15 C14 -0.3(4) . . . . ?
C17 C16 C15 C20 173.6(4) . . . . ?
C18 C17 C16 Fe1 -60.3(3) . . . . ?
C18 C17 C16 C15 0.6(4) . . . . ?
C18 C17 C16 C21 175.3(4) . . . . ?
C18 C14 C15 Fe1 60.5(3) . . . . ?
C18 C14 C15 C16 -0.1(4) . . . . ?
C18 C14 C15 C20 -174.2(4) . . . . ?
C16 C17 C18 Fe1 60.2(3) . . . . ?
C16 C17 C18 C14 -0.7(4) . . . . ?
C16 C17 C18 C23 -174.0(4) . . . . ?
C3 C2 C7 C6 -1.3(7) . . . . ?
C38 C37 C41 Fe2 -59.6(3) . . . . ?
C38 C37 C41 C40 0.2(4) . . . . ?
C38 C37 C41 C46 177.2(4) . . . . ?
C38 C39 C40 Fe2 61.0(3) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C38 C39 C40 C45 -176.1(4) . . . . ?
C26 C25 C30 C29 0.7(8) . . . . ?
C26 C27 C28 C29 0.5(8) . . . . ?
C24 C25 C30 C29 -177.5(5) . . . . ?
C24 C31 C36 C35 176.9(4) . . . . ?
C37 C38 C39 Fe2 60.7(3) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C37 C38 C39 C44 -175.9(4) . . . . ?
C37 C41 C40 Fe2 -60.3(3) . . . . ?
C37 C41 C40 C39 -0.2(5) . . . . ?
C37 C41 C40 C45 176.0(5) . . . . ?
C7 C2 C3 C4 1.1(6) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C25 C24 C31 C32 98.8(4) . . . . ?
C25 C24 C31 C36 -78.4(5) . . . . ?
C25 C30 C29 C28 -0.2(9) . . . . ?
C8 C1 C2 C3 41.1(5) . . . . ?
C8 C1 C2 C7 -140.4(4) . . . . ?
C8 C13 C12 C11 0.8(8) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C32 C31 C36 C35 -0.3(6) . . . . ?
C32 C33 C34 C35 -1.2(7) . . . . ?
O3A Al1 O1 C47 90.8(8) . . . . ?
O3A Al1 O2B C51 173(3) . . . . ?
O3A Al1 O4A C59 146.1(12) . . . . ?
C31 C24 C25 C26 49.4(5) . . . . ?
C31 C24 C25 C30 -132.5(4) . . . . ?
C31 C32 C33 C34 -0.1(7) . . . . ?
C31 C36 C35 C34 -1.0(6) . . . . ?
C39 C38 C37 Fe2 -60.2(3) . . . . ?
C39 C38 C37 C41 -0.2(4) . . . . ?
C39 C38 C37 C42 176.3(4) . . . . ?
C27 C26 C25 C24 177.5(4) . . . . ?
C27 C26 C25 C30 -0.6(6) . . . . ?
C27 C28 C29 C30 -0.5(9) . . . . ?
F24A C57A C55 O3A 65.0(17) . . . . ?
F24A C57A C55 C56A -69.7(14) . . . . ?
F24A C57A C55 C58A 170.2(15) . . . . ?
C36 C35 C34 C33 1.7(7) . . . . ?
C13 C8 C9 C10 0.0(6) . . . . ?
C33 C32 C31 C24 -176.5(4) . . . . ?
C33 C32 C31 C36 0.9(6) . . . . ?
F19A C56A C55 O3A 150.7(8) . . . . ?
F19A C56A C55 C57A -67.6(11) . . . . ?
F19A C56A C55 C58A 51.5(15) . . . . ?
C9 C8 C13 C12 -0.5(6) . . . . ?
C23 C18 C14 Fe1 -125.7(4) . . . . ?
C23 C18 C14 C15 173.8(4) . . . . ?
C23 C18 C14 C19 -0.2(7) . . . . ?
C74 C71 C72 F55 44.9(5) . . . . ?
C74 C71 C72 F57 165.2(4) . . . . ?
C74 C71 C72 F56 -75.5(5) . . . . ?
C74 C71 C73 F60 42.1(5) . . . . ?
C74 C71 C73 F59 161.9(4) . . . . ?
C74 C71 C73 F58 -78.0(6) . . . . ?
C6 C5 C4 C3 -1.0(7) . . . . ?
C4 C5 C6 C7 0.8(8) . . . . ?
C65 C63 C64 F39 -42.1(7) . . . . ?
C65 C63 C64 F38 78.1(5) . . . . ?
C65 C63 C64 F37 -163.9(5) . . . . ?
C65 C63 C66 F43 75.2(6) . . . . ?
C65 C63 C66 F45 -159.7(5) . . . . ?
C65 C63 C66 F44 -41.1(5) . . . . ?
F20A C56A C55 O3A 30.0(10) . . . . ?
F20A C56A C55 C57A 171.7(9) . . . . ?
F20A C56A C55 C58A -69.1(15) . . . . ?
C21 C16 C15 Fe1 124.8(4) . . . . ?
C21 C16 C15 C14 -174.8(4) . . . . ?
C21 C16 C15 C20 -0.8(7) . . . . ?
C43 C38 C37 Fe2 124.2(4) . . . . ?
C43 C38 C37 C41 -175.8(4) . . . . ?
C43 C38 C37 C42 0.7(6) . . . . ?
C43 C38 C39 Fe2 -123.6(4) . . . . ?
C43 C38 C39 C40 175.8(4) . . . . ?
C43 C38 C39 C44 -0.2(7) . . . . ?
C64 C63 C65 F40 75.5(6) . . . . ?
C64 C63 C65 F41 -42.2(6) . . . . ?
C64 C63 C65 F42 -159.9(5) . . . . ?
C64 C63 C66 F43 -44.8(6) . . . . ?
C64 C63 C66 F45 80.3(6) . . . . ?
C64 C63 C66 F44 -161.1(4) . . . . ?
C70A C67 C69 F49 -54.8(8) . . . . ?
C70A C67 C69 F51A 78.1(8) . . . . ?
C70A C67 C69 F50A -163.4(6) . . . . ?
C70A C67 C68 F46 61.4(9) . . . . ?
C70A C67 C68 F48A -151.1(9) . . . . ?
C70A C67 C68 F47A -38.5(7) . . . . ?
C52A C51 C53A F13A 159.0(6) . . . . ?
C52A C51 C53A F15A -82.7(8) . . . . ?
C52A C51 C53A F14A 37.9(9) . . . . ?
C52A C51 C54A F18A 43.2(7) . . . . ?
C52A C51 C54A F16A -77.9(8) . . . . ?
C52A C51 C54A F17A 161.5(7) . . . . ?
C52A C51 O2B Al1 -130(3) . . . . ?
F23A C57A C55 O3A 177.2(12) . . . . ?
F23A C57A C55 C56A 42.6(16) . . . . ?
F23A C57A C55 C58A -77.5(18) . . . . ?
C69 C67 C70A F52 69.8(9) . . . . ?
C69 C67 C70A F53A -44.1(10) . . . . ?
C69 C67 C70A F54A -162.4(8) . . . . ?
C69 C67 C68 F46 -58.3(8) . . . . ?
C69 C67 C68 F48A 89.2(8) . . . . ?
C69 C67 C68 F47A -158.3(4) . . . . ?
C69 C67 C68 F48B 40.8(7) . . . . ?
C69 C67 C68 F47B 147.1(12) . . . . ?
C69 C67 C70B F52 35(2) . . . . ?
C69 C67 C70B F53B -84(2) . . . . ?
C69 C67 C70B F54B 161.5(15) . . . . ?
C12 C11 C10 C9 0.0(9) . . . . ?
C22 C17 C18 Fe1 -124.0(4) . . . . ?
C22 C17 C18 C14 175.1(4) . . . . ?
C22 C17 C18 C23 1.9(7) . . . . ?
C22 C17 C16 Fe1 124.0(4) . . . . ?
C22 C17 C16 C15 -175.1(4) . . . . ?
C22 C17 C16 C21 -0.5(7) . . . . ?
C66 C63 C65 F40 -40.8(6) . . . . ?
C66 C63 C65 F41 -158.5(4) . . . . ?
C66 C63 C65 F42 83.7(6) . . . . ?
C66 C63 C64 F39 75.3(6) . . . . ?
C66 C63 C64 F38 -164.5(4) . . . . ?
C66 C63 C64 F37 -46.6(6) . . . . ?
F22A C57A C55 O3A -64.6(15) . . . . ?
F22A C57A C55 C56A 160.7(11) . . . . ?
F22A C57A C55 C58A 40.6(16) . . . . ?
C19 C14 C15 Fe1 -125.4(5) . . . . ?
C19 C14 C15 C16 174.0(4) . . . . ?
C19 C14 C15 C20 -0.1(7) . . . . ?
C44 C39 C40 Fe2 -122.9(5) . . . . ?
C44 C39 C40 C41 176.2(4) . . . . ?
C44 C39 C40 C45 0.0(7) . . . . ?
C10 C11 C12 C13 -0.5(9) . . . . ?
C42 C37 C41 Fe2 124.0(4) . . . . ?
C42 C37 C41 C40 -176.1(4) . . . . ?
C42 C37 C41 C46 0.8(7) . . . . ?
C46 C41 C40 Fe2 122.9(4) . . . . ?
C46 C41 C40 C39 -177.0(4) . . . . ?
C46 C41 C40 C45 -0.8(7) . . . . ?
C50A C47 C49A F4 -76.9(7) . . . . ?
C50A C47 C49A F6A 42.8(7) . . . . ?
C50A C47 C49A F5 159.9(7) . . . . ?
C50A C47 C48A F2 37.9(8) . . . . ?
C50A C47 C48A F3A 161.3(6) . . . . ?
C50A C47 C48A F1 -79.7(6) . . . . ?
C53A C51 C52A F12 163.7(6) . . . . ?
C53A C51 C52A F11A -69.5(10) . . . . ?
C53A C51 C52A F10A 45.9(7) . . . . ?
C53A C51 C54A F18A 162.2(6) . . . . ?
C53A C51 C54A F16A 41.1(8) . . . . ?
C53A C51 C54A F17A -79.6(7) . . . . ?
C53A C51 O2B Al1 113(3) . . . . ?
C54A C51 C52A F12 -80.8(7) . . . . ?
C54A C51 C52A F11A 46.0(10) . . . . ?
C54A C51 C52A F10A 161.4(6) . . . . ?
C54A C51 C53A F13A 43.5(7) . . . . ?
C54A C51 C53A F15A 161.8(6) . . . . ?
C54A C51 C53A F14A -77.6(8) . . . . ?
C54A C51 O2B Al1 -19(3) . . . . ?
C49A C47 C50A F7 35.0(8) . . . . ?
C49A C47 C50A F8 -82.7(7) . . . . ?
C49A C47 C50A F9A 158.9(6) . . . . ?
C49A C47 C48A F2 -80.9(7) . . . . ?
C49A C47 C48A F3A 42.6(8) . . . . ?
C49A C47 C48A F1 161.6(6) . . . . ?
C48A C47 C50A F7 -81.8(7) . . . . ?
C48A C47 C50A F8 160.5(5) . . . . ?
C48A C47 C50A F9A 42.1(7) . . . . ?
C48A C47 C49A F4 41.4(8) . . . . ?
C48A C47 C49A F6A 161.0(6) . . . . ?
C48A C47 C49A F5 -81.8(8) . . . . ?
F25A C58A C55 O3A -63.7(18) . . . . ?
F25A C58A C55 C57A 168.6(17) . . . . ?
F25A C58A C55 C56A 48(2) . . . . ?
F27A C58A C55 O3A 52(2) . . . . ?
F27A C58A C55 C57A -75(2) . . . . ?
F27A C58A C55 C56A 163.9(19) . . . . ?
F26A C58A C55 O3A 173(2) . . . . ?
F26A C58A C55 C57A 45(3) . . . . ?
F26A C58A C55 C56A -75(3) . . . . ?
C48B C47 C49B F4 79.6(16) . . . . ?
C48B C47 C49B F5 -163.5(15) . . . . ?
C48B C47 C49B F6B -40(3) . . . . ?
C48B C47 C50B F7 -35.9(14) . . . . ?
C48B C47 C50B F8 77.8(15) . . . . ?
C48B C47 C50B F9B -166.6(14) . . . . ?
C49B C47 C48B F2 -26.6(15) . . . . ?
C49B C47 C48B F1 79.6(15) . . . . ?
C49B C47 C48B F3B -157.8(17) . . . . ?
C49B C47 C50B F7 87.4(15) . . . . ?
C49B C47 C50B F8 -158.9(15) . . . . ?
C49B C47 C50B F9B -43.3(19) . . . . ?
C68 C67 C70A F52 -50.2(10) . . . . ?
C68 C67 C70A F53A -164.1(7) . . . . ?
C68 C67 C70A F54A 77.6(10) . . . . ?
C68 C67 C69 F49 68.4(7) . . . . ?
C68 C67 C69 F51A -158.8(6) . . . . ?
C68 C67 C69 F50A -40.2(7) . . . . ?
C68 C67 C69 F50B -86.6(12) . . . . ?
C68 C67 C69 F51B 160.9(7) . . . . ?
C68 C67 C70B F52 -79(2) . . . . ?
C68 C67 C70B F53B 162.5(19) . . . . ?
C68 C67 C70B F54B 48.0(19) . . . . ?
C70B C67 C69 F49 -37.9(12) . . . . ?
C70B C67 C69 F50B 167.1(15) . . . . ?
C70B C67 C69 F51B 54.6(12) . . . . ?
C70B C67 C68 F46 60.5(14) . . . . ?
C70B C67 C68 F48B 159.5(13) . . . . ?
C70B C67 C68 F47B -94.1(17) . . . . ?
C72 C71 C74 F62 164.3(4) . . . . ?
C72 C71 C74 F63 45.9(5) . . . . ?
C72 C71 C74 F61 -74.4(5) . . . . ?
C72 C71 C73 F60 161.9(4) . . . . ?
C72 C71 C73 F59 -78.3(5) . . . . ?
C72 C71 C73 F58 41.8(7) . . . . ?
C73 C71 C74 F62 -76.1(5) . . . . ?
C73 C71 C74 F63 165.5(4) . . . . ?
C73 C71 C74 F61 45.2(5) . . . . ?
C73 C71 C72 F55 -74.0(5) . . . . ?
C73 C71 C72 F57 46.2(6) . . . . ?
C73 C71 C72 F56 165.5(5) . . . . ?
O2B Al1 O1 C47 -10.5(11) . . . . ?
O2B Al1 O3A C55 -160.4(15) . . . . ?
O2B Al1 O4A C59 -119.8(13) . . . . ?
O2B C51 C52A F12 39.1(10) . . . . ?
O2B C51 C52A F11A 165.8(11) . . . . ?
O2B C51 C52A F10A -78.7(9) . . . . ?
O2B C51 C53A F13A -92.8(10) . . . . ?
O2B C51 C53A F15A 25.5(11) . . . . ?
O2B C51 C53A F14A 146.1(9) . . . . ?
O2B C51 C54A F18A -60.0(10) . . . . ?
O2B C51 C54A F16A 178.9(9) . . . . ?
O2B C51 C54A F17A 58.3(11) . . . . ?
C53B C51 C52B F12 164.1(16) . . . . ?
C53B C51 C52B F10B 34(3) . . . . ?
C53B C51 C52B F11B -99(3) . . . . ?
C53B C51 C54B F18B 144.7(15) . . . . ?
C53B C51 C54B F16B 24.5(17) . . . . ?
C53B C51 C54B F17B -80.0(16) . . . . ?
C52B C51 C53B F15B -75(2) . . . . ?
C52B C51 C53B F14B 38(2) . . . . ?
C52B C51 C53B F13B 175.0(17) . . . . ?
C52B C51 C54B F18B 38(2) . . . . ?
C52B C51 C54B F16B -83(2) . . . . ?
C52B C51 C54B F17B 172.9(18) . . . . ?
C54B C51 C53B F15B 167.9(18) . . . . ?
C54B C51 C53B F14B -78(2) . . . . ?
C54B C51 C53B F13B 58.1(18) . . . . ?
C54B C51 C52B F12 -74.3(19) . . . . ?
C54B C51 C52B F10B 156(2) . . . . ?
C54B C51 C52B F11B 23(3) . . . . ?
O4A Al1 O1 C47 -146.3(8) . . . . ?
O4A Al1 O3A C55 -50.1(15) . . . . ?
O4A Al1 O2B C51 64(3) . . . . ?
F30A C60A C59 O4A 86.0(8) . . . . ?
F30A C60A C59 C61A -155.6(8) . . . . ?
F30A C60A C59 C62A -30.3(10) . . . . ?
F29A C60A C59 O4A -163.3(9) . . . . ?
F29A C60A C59 C61A -45.0(11) . . . . ?
F29A C60A C59 C62A 80.4(10) . . . . ?
F31 C61A C59 O4A -47.0(10) . . . . ?
F31 C61A C59 C60A -165.6(8) . . . . ?
F31 C61A C59 C62A 68.4(10) . . . . ?
F33A C61A C59 O4A 78.1(14) . . . . ?
F33A C61A C59 C60A -40.5(15) . . . . ?
F33A C61A C59 C62A -166.5(13) . . . . ?
F35A C62A C59 O4A 70.9(10) . . . . ?
F35A C62A C59 C60A -171.3(10) . . . . ?
F35A C62A C59 C61A -45.7(11) . . . . ?
F34A C62A C59 O4A -163.3(9) . . . . ?
F34A C62A C59 C60A -45.5(11) . . . . ?
F34A C62A C59 C61A 80.1(10) . . . . ?
F36A C62A C59 O4A -46.4(10) . . . . ?
F36A C62A C59 C60A 71.3(10) . . . . ?
F36A C62A C59 C61A -163.1(9) . . . . ?
O4B Al1 O1 C47 -127.8(8) . . . . ?
O4B Al1 O2A C51 -67.2(10) . . . . ?
O4B Al1 O3B C55 158(2) . . . . ?
F30B C60B C59 O4B 84.2(13) . . . . ?
F30B C60B C59 C61B -158.9(12) . . . . ?
F30B C60B C59 C62B -39.7(14) . . . . ?
F29B C60B C59 O4B -157.7(8) . . . . ?
F29B C60B C59 C61B -40.8(11) . . . . ?
F29B C60B C59 C62B 78.4(11) . . . . ?
F31B C61B C59 O4B -33.7(11) . . . . ?
F31B C61B C59 C60B -157.2(10) . . . . ?
F31B C61B C59 C62B 82.2(11) . . . . ?
F33B C61B C59 O4B 83.0(10) . . . . ?
F33B C61B C59 C60B -40.5(11) . . . . ?
F33B C61B C59 C62B -161.0(9) . . . . ?
F32B C61B C59 O4B -158.0(10) . . . . ?
F32B C61B C59 C60B 78.6(11) . . . . ?
F32B C61B C59 C62B -42.0(12) . . . . ?
F34B C62B C59 O4B -170.4(10) . . . . ?
F34B C62B C59 C60B -43.3(12) . . . . ?
F34B C62B C59 C61B 77.0(11) . . . . ?
F36B C62B C59 O4B -52.9(12) . . . . ?
F36B C62B C59 C60B 74.3(12) . . . . ?
F36B C62B C59 C61B -165.5(10) . . . . ?
C60C C59 C61C F35B 161.9(9) . . . . ?
C60C C59 C62C F35C 166.6(13) . . . . ?
C60C C59 C62C F34C -73.0(14) . . . . ?
F28 C60A C59 O4A -36.1(9) . . . . ?
F28 C60A C59 C61A 82.3(9) . . . . ?
F28 C60A C59 C62A -152.4(7) . . . . ?
F28 C60B C59 O4B -50.3(11) . . . . ?
F28 C60B C59 C61B 66.6(11) . . . . ?
F28 C60B C59 C62B -174.2(8) . . . . ?
C61C C59 C60C F28 174.1(8) . . . . ?
C61C C59 C60C F30C 44.8(16) . . . . ?
C61C C59 C62C F35C -79.3(13) . . . . ?
C61C C59 C62C F34C 41.1(15) . . . . ?
F32 C61A C59 O4A -160.5(7) . . . . ?
F32 C61A C59 C60A 80.9(8) . . . . ?
F32 C61A C59 C62A -45.1(9) . . . . ?
C62C C59 C60C F28 -70.8(10) . . . . ?
C62C C59 C60C F30C 159.9(15) . . . . ?
C62C C59 C61C F35B 47.4(11) . . . . ?
O8A Al2 O5 C63 -82.5(12) . . . . ?
O8A Al2 O7 C71 -166.8(8) . . . . ?
O8A Al2 O6 C67 -32.8(9) . . . . ?
O8A C75A C76A F64A -42.3(18) . . . . ?
O8A C75A C76A F65A -167.4(15) . . . . ?
O8A C75A C76A F66A 71.3(17) . . . . ?
O8A C75A C78A F71A 63.9(17) . . . . ?
O8A C75A C78A F72A -49.2(18) . . . . ?
O8A C75A C78A F70A -171.5(13) . . . . ?
O8A C75A C77A F68A -46.7(18) . . . . ?
O8A C75A C77A F69A -165.8(15) . . . . ?
O8A C75A C77A F67A 79.1(17) . . . . ?
C76A C75A C78A F71A -171.2(14) . . . . ?
C76A C75A C78A F72A 75.8(18) . . . . ?
C76A C75A C78A F70A -46.5(18) . . . . ?
C76A C75A C77A F68A -170.3(13) . . . . ?
C76A C75A C77A F69A 70.6(14) . . . . ?
C76A C75A C77A F67A -44.6(16) . . . . ?
C78A C75A C76A F64A -163.5(12) . . . . ?
C78A C75A C76A F65A 71.4(15) . . . . ?
C78A C75A C76A F66A -49.9(16) . . . . ?
C78A C75A C77A F68A 72.6(19) . . . . ?
C78A C75A C77A F69A -46.5(18) . . . . ?
C78A C75A C77A F67A -161.7(13) . . . . ?
C77A C75A C76A F64A 76.5(15) . . . . ?
C77A C75A C76A F65A -48.6(15) . . . . ?
C77A C75A C76A F66A -169.9(11) . . . . ?
C77A C75A C78A F71A -54(2) . . . . ?
C77A C75A C78A F72A -167.5(14) . . . . ?
C77A C75A C78A F70A 70.2(18) . . . . ?
O8B Al2 O5 C63 -82.6(10) . . . . ?
O8B Al2 O7 C71 -156.8(7) . . . . ?
O8B Al2 O6 C67 -42.5(8) . . . . ?
O8B C75B C76B F64B -49.4(17) . . . . ?
O8B C75B C76B F65B -165.1(16) . . . . ?
O8B C75B C76B F66B 70.9(17) . . . . ?
O8B C75B C78B F71B 84.2(14) . . . . ?
O8B C75B C78B F72B -30.6(19) . . . . ?
O8B C75B C78B F70B -168.6(13) . . . . ?
O8B C75B C77B F68B -48.2(16) . . . . ?
O8B C75B C77B F69B -171.8(12) . . . . ?
O8B C75B C77B F67B 72.8(16) . . . . ?
C76B C75B C78B F71B -165.4(12) . . . . ?
C76B C75B C78B F72B 80(2) . . . . ?
C76B C75B C78B F70B -58.2(18) . . . . ?
C76B C75B C77B F68B -166.7(14) . . . . ?
C76B C75B C77B F69B 69.7(16) . . . . ?
C76B C75B C77B F67B -45.7(18) . . . . ?
C78B C75B C76B F64B -164.6(13) . . . . ?
C78B C75B C76B F65B 79.7(17) . . . . ?
C78B C75B C76B F66B -44(2) . . . . ?
C78B C75B C77B F68B 78.6(19) . . . . ?
C78B C75B C77B F69B -45(2) . . . . ?
C78B C75B C77B F67B -160.4(15) . . . . ?
C77B C75B C76B F64B 74.0(18) . . . . ?
C77B C75B C76B F65B -41.7(19) . . . . ?
C77B C75B C76B F66B -165.7(13) . . . . ?
C77B C75B C78B F71B -44(2) . . . . ?
C77B C75B C78B F72B -158.7(14) . . . . ?
C77B C75B C78B F70B 63(2) . . . . ?
C50B C47 C48B F2 94.0(12) . . . . ?
C50B C47 C48B F1 -159.8(11) . . . . ?
C50B C47 C48B F3B -37.2(19) . . . . ?
C50B C47 C49B F4 -39.6(18) . . . . ?
C50B C47 C49B F5 77.4(19) . . . . ?
C50B C47 C49B F6B -160(2) . . . . ?
O3B Al1 O1 C47 112.7(8) . . . . ?
O3B Al1 O2A C51 56.0(11) . . . . ?
O3B Al1 O4B C59 52.1(15) . . . . ?
O3B C55 C58B F25B -101.9(18) . . . . ?
O3B C55 C58B F26B 145.8(13) . . . . ?
O3B C55 C58B F27B 31.7(18) . . . . ?
O3B C55 C57B F22B -76.7(15) . . . . ?
O3B C55 C57B F23B 158.3(14) . . . . ?
O3B C55 C56B F21B -63.7(14) . . . . ?
O3B C55 C56B F19B 169.4(11) . . . . ?
O3B C55 C56B F20B 57.6(13) . . . . ?
C58B C55 C57B F22B 40.2(16) . . . . ?
C58B C55 C57B F23B -84.7(16) . . . . ?
C58B C55 C56B F21B 165.4(12) . . . . ?
C58B C55 C56B F19B 38.4(16) . . . . ?
C58B C55 C56B F20B -73.4(14) . . . . ?
C57B C55 C58B F25B 149.9(18) . . . . ?
C57B C55 C58B F26B 37.6(15) . . . . ?
C57B C55 C58B F27B -76.5(17) . . . . ?
C57B C55 C56B F21B 48.0(15) . . . . ?
C57B C55 C56B F19B -79.0(15) . . . . ?
C57B C55 C56B F20B 169.2(12) . . . . ?
C56B C55 C58B F25B 31(2) . . . . ?
C56B C55 C58B F26B -81.1(15) . . . . ?
C56B C55 C58B F27B 164.8(14) . . . . ?
C56B C55 C57B F22B 160.7(12) . . . . ?
C56B C55 C57B F23B 35.8(18) . . . . ?
F21A C56A C55 O3A -85.9(9) . . . . ?
F21A C56A C55 C57A 55.8(10) . . . . ?
F21A C56A C55 C58A 174.9(14) . . . . ?
C58C C55 C57C F22C 56.4(18) . . . . ?
C58C C55 C57C F23C -91.4(18) . . . . ?
C58C C55 C57C F24B 165.9(13) . . . . ?
C57C C55 C58C F27C -74.4(18) . . . . ?
C57C C55 C58C F25C 162.1(17) . . . . ?
C57C C55 C58C F26C 31.0(19) . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cr383_cua
_database_code_depnum_ccdc_archive 'CCDC 2083555'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 Fe2 Ga I2 P10, Al C16 F36 O4'
_chemical_formula_sum            'C36 H30 Al F36 Fe2 Ga I2 O4 P10'
_chemical_formula_weight         1982.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8777(2)
_cell_length_b                   16.0557(2)
_cell_length_c                   18.4470(3)
_cell_angle_alpha                112.4860(10)
_cell_angle_beta                 95.1250(10)
_cell_angle_gamma                110.9810(10)
_cell_volume                     3175.29(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25090
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      71.4390
_cell_measurement_theta_min      4.0540
_shelx_estimated_absorpt_T_max   0.262
_shelx_estimated_absorpt_T_min   0.059
_exptl_absorpt_coefficient_mu    15.621
_exptl_absorpt_correction_T_max  0.308
_exptl_absorpt_correction_T_min  0.032
_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_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1908
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 0 -2 0.1655
-7 -2 3 0.1934
-3 1 10 0.1037
7 2 -1 0.1574
8 -4 1 0.2028
4 -10 6 0.1870
-2 -9 7 0.1872
-1 10 -7 0.1806
2 9 -7 0.1833
-8 6 -2 0.1356
0 -2 -9 0.0984
3 2 7 0.1027
2 -6 -6 0.1528
3 -6 -7 0.1692
-1 -6 -4 0.1599
-1 2 -11 0.0610
-2 2 -11 0.0585
2 -2 11 0.0585
6 0 5 0.1060
-6 4 -8 0.0877
-2 6 -11 0.1066
2 -6 11 0.1148
0 -6 12 0.1332
3 -9 9 0.1544
-5 -6 7 0.1844
0 9 -9 0.1591
-2 9 -9 0.1556
7 -8 -1 0.2204
3 -10 1 0.1897
0 9 -2 0.1869
-5 9 0 0.2049
0 3 -12 0.0724

_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.374
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33614
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.666
_diffrn_reflns_theta_min         3.830
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  36.00   0.50    6.00    --  -40.03  57.00 -30.00  204
  2  ω    -98.00 -18.00   0.50    6.00    --  -40.03 125.00 -30.00  160
  3  ω      5.00 122.00   0.50    6.00    --   40.03  77.00-180.00  234
  4  ω    -37.00  43.00   0.50    6.00    --   40.03 -38.00  60.00  160
  5  ω     18.00 145.00   0.50   24.00    --  105.16 -90.00   7.74  254
  6  ω     73.00 178.00   0.50   24.00    --  105.16  61.00 -60.00  210
  7  ω     76.00 178.00   0.50   24.00    --  105.16  45.00 150.00  204
  8  ω     70.00 178.00   0.50   24.00    --  105.16  77.00-180.00  216
  9  ω     29.00  71.00   0.50   24.00    --  105.16 -61.00-120.00   84
 10  ω     70.00 178.00   0.50   24.00    --  105.16  77.00  90.00  216
 11  ω     19.00 145.00   0.50   24.00    --  105.16 -91.00 133.08  252
 12  ω     73.00 178.00   0.50   24.00    --  105.16  61.00  30.00  210
 13  ω     19.00 145.00   0.50   24.00    --  105.16 -91.00-120.67  252
 14  ω     35.00 134.00   0.50   24.00    --  105.16 178.00-180.00  198
 15  ω   -122.00  -5.00   0.50    6.00    --  -40.03 -77.00  60.00  234
 16  ω    -98.00 -18.00   0.50    6.00    --  -40.03 125.00 150.00  160
 17  ω      5.00 122.00   0.50    6.00    --   40.03  77.00   0.00  234
 18  ω      9.00 116.00   0.50    6.00    --   40.03  57.00 120.00  214
 19  ω      9.00 116.00   0.50    6.00    --   40.03  57.00 -60.00  214
 20  ω     70.00 178.00   0.50   24.00    --  105.16  77.00 -30.00  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11702
_reflns_number_total             12088
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         12088
_refine_ls_number_restraints     851
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.100
_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)+(0.0853P)²+5.6636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1314
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32B-C29 = C30B-C29
 1.55 with sigma of 0.02
 F30A-C34A \\sim F28-C34A \\sim F29A-C34A \\sim F32A-C35A \\sim F33A-C35A \\sim
F31A-C35A
 with sigma of 0.02
 F30B-C34B \\sim F35B-C36B \\sim F36B-C36B \\sim F34B-C36B \\sim F32B-C35B
\\sim F33B-C35B \\sim F31B-
 C35B
 with sigma of 0.02
 F35B-F36B \\sim F36B-F34B \\sim F34B-F35B
 with sigma of 0.04
 F32B-F33B \\sim F33B-F31B \\sim F31B-F32B
 with sigma of 0.04
 F28-C34A \\sim F28-C34B \\sim F29A-C34B \\sim F29A-C34A \\sim F30A-C34A \\sim
F30B-C34B
 with sigma of 0.02
 F29B-C34B \\sim F29A-C34A
 with sigma of 0.02
 F36A-C36A \\sim F34A-C36A \\sim F35A-C36A
 with sigma of 0.04
 F36A-F34A \\sim F34A-F35A \\sim F35A-F36A
 with sigma of 0.04
 F19-F20 \\sim F20-F21B \\sim F21B-F19
 with sigma of 0.02
 F27B-C32B \\sim F26B-C32B \\sim F25-C32B
 with sigma of 0.02
 C23B-C21 \\sim C21-C23A \\sim C22B-C21 \\sim C21-C22A \\sim C24B-C21 \\sim
C21-C24A
 with sigma of 0.02
 F7-C24B \\sim F9B-C24B \\sim F8B-C24B
 with sigma of 0.02
 F6B-C23B \\sim F4-C23B \\sim F5-C23B
 with sigma of 0.02
 F3B-C22B \\sim F1-C22B \\sim F2B-C22B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F35B \\sim C35A \\sim F32A \\sim F33A \\sim F31A \\sim F32B \\sim C35B \\sim
F33B \\sim F31B: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.9A
C25 \\sim C27A \\sim C27B \\sim F13B \\sim F13A \\sim F14B \\sim F14A \\sim
F15B \\sim F15A: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.9A
F36B \\sim F34B \\sim C36B \\sim F35B \\sim F34A \\sim C36A \\sim F36A \\sim
F35A: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 1.9A
C34B \\sim F30B \\sim F30A \\sim C34A \\sim F28 \\sim F29A \\sim F29B: within
1.9A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.9A
C25 \\sim C28A \\sim C28B \\sim F16B \\sim F16A \\sim F17A \\sim F17B \\sim
F18A \\sim F18B: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.9A
C36A \\sim F36A \\sim F34A \\sim F35A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
F19 \\sim F20 \\sim C30B \\sim F21B: within 1.9A with sigma of 0.02 and sigma
for terminal atoms of 0.02 within 1.9A
C31B \\sim C31A: within 1.9A with sigma of 0.02 and sigma for terminal atoms of
0.02 within 1.9A
F24B \\sim C31B: within 1.9A with sigma of 0.02 and sigma for terminal atoms of
0.02 within 1.9A
F26B \\sim C32B \\sim F25 \\sim F27B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C23B \\sim C23A \\sim C21 \\sim C22A \\sim C22B \\sim C24B \\sim C24A: within
1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.9A
F3B \\sim C22B \\sim F2B \\sim F1: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
F6B \\sim F5 \\sim C23B \\sim F4: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
F9B \\sim C24B \\sim F7 \\sim F8B: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
4. Others
 Fixed Sof: F24A(0.85) F26A(0.85) F27A(0.85) F21A(0.85) F18A(0.42) F13A(0.42)
 F17A(0.42) C31A(0.85) F15A(0.42) F14A(0.42) C32A(0.85) F16A(0.42) C30A(0.85)
 C28A(0.42) C27A(0.42) F18B(0.58) F13B(0.58) F17B(0.58) F15B(0.58) F14B(0.58)
 F16B(0.58) C28B(0.58) C27B(0.58) F24B(0.15) F21B(0.15) F26B(0.15) F27B(0.15)
 C31B(0.15) C32B(0.15) C30B(0.15) C22A(0.7) F3A(0.7) F2A(0.7) C24A(0.7)
 F9A(0.7) F8A(0.7) C23A(0.7) F6A(0.7) C24B(0.3) F8B(0.3) F9B(0.3) C23B(0.3)
 F6B(0.3) C22B(0.3) F3B(0.3) F2B(0.3) C34A(0.73) F30A(0.73) F29A(0.73)
 C35A(0.73) F32A(0.73) F33A(0.73) F31A(0.73) C34B(0.27) F30B(0.27) C36B(0.27)
 F35B(0.27) F36B(0.27) F34B(0.27) C35B(0.27) F32B(0.27) F33B(0.27) F31B(0.27)
 C36A(0.73) F36A(0.73) F34A(0.73) F35A(0.73) F29B(0.27)
5.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C9(H9A,H9B,H9C),
 C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C10(H10A,H10B,H10C),
  C8(H8A,H8B,H8C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.61353(3) 0.66935(2) 0.56930(2) 0.03606(10) Uani 1 1 d . . . . .
I2 I 0.60697(3) 0.96011(2) 0.68259(2) 0.03540(10) Uani 1 1 d . . . . .
Ga1 Ga 0.66192(4) 0.83959(4) 0.57933(3) 0.02559(12) Uani 1 1 d . . . . .
Fe1 Fe 0.41165(5) 0.72801(4) 0.35457(3) 0.01925(13) Uani 1 1 d . . . . .
Fe2 Fe 1.03418(5) 0.97327(4) 0.68057(3) 0.01928(14) Uani 1 1 d . . . . .
P1 P 0.59268(9) 0.81224(8) 0.44407(6) 0.0247(2) Uani 1 1 d . . . . .
P6 P 0.86331(9) 0.93346(8) 0.59533(6) 0.0249(2) Uani 1 1 d . . . . .
P5 P 0.52986(9) 0.90151(8) 0.41226(6) 0.0270(2) Uani 1 1 d . . . . .
P7 P 0.95280(10) 1.08446(8) 0.68160(7) 0.0292(2) Uani 1 1 d . . . . .
P9 P 1.12980(10) 0.99364(9) 0.57943(6) 0.0319(2) Uani 1 1 d . . . . .
Al1 Al 0.28670(10) 0.63034(8) 0.85200(6) 0.0195(2) Uani 1 1 d . . . . .
P4 P 0.47923(10) 0.82365(9) 0.28368(6) 0.0303(2) Uani 1 1 d . . . . .
P2 P 0.56236(10) 0.67518(9) 0.34744(7) 0.0294(2) Uani 1 1 d . . . . .
P10 P 0.96846(10) 0.86937(8) 0.53814(6) 0.0300(2) Uani 1 1 d . . . . .
P8 P 1.12117(10) 1.12210(8) 0.66496(7) 0.0311(2) Uani 1 1 d . . . . .
P3 P 0.50092(10) 0.69004(9) 0.24535(6) 0.0325(2) Uani 1 1 d . . . . .
O3 O 0.2338(3) 0.5552(2) 0.89837(19) 0.0288(6) Uani 1 1 d . . . . .
F22 F 0.1319(3) 0.3732(3) 0.9679(2) 0.0566(9) Uani 1 1 d . . . . .
F23 F 0.0456(3) 0.4342(3) 0.9108(2) 0.0561(9) Uani 1 1 d . . . . .
F25 F 0.3560(3) 0.4983(3) 1.0420(2) 0.0524(8) Uani 1 1 d D U . . .
O2 O 0.2421(3) 0.5628(2) 0.74728(18) 0.0323(7) Uani 1 1 d . . . . .
F19 F 0.2954(4) 0.3526(3) 0.8852(2) 0.0624(10) Uani 1 1 d D U . . .
F24A F 0.1479(4) 0.5227(3) 1.0299(2) 0.0483(9) Uani 0.85 1 d . . P A 1
F20 F 0.3155(4) 0.4304(3) 0.8115(2) 0.0673(11) Uani 1 1 d D U . . .
F26A F 0.3711(5) 0.6371(4) 1.0468(3) 0.0601(14) Uani 0.85 1 d . . P B 1
F27A F 0.4502(3) 0.5567(4) 0.9691(3) 0.0565(11) Uani 0.85 1 d . . P B 1
F21A F 0.1470(5) 0.3405(3) 0.8066(3) 0.0639(12) Uani 0.85 1 d . . P C 1
C5 C 0.2387(4) 0.6860(3) 0.3009(3) 0.0283(9) Uani 1 1 d . . . . .
C25 C 0.1631(4) 0.5207(3) 0.6764(3) 0.0292(9) Uani 1 1 d . U . . .
C12 C 1.1702(4) 1.0159(3) 0.7791(2) 0.0263(8) Uani 1 1 d . . . . .
C15 C 0.9795(4) 0.9253(3) 0.7676(2) 0.0281(9) Uani 1 1 d . . . . .
C1 C 0.2656(3) 0.7456(3) 0.3867(3) 0.0271(8) Uani 1 1 d . . . . .
C11 C 1.0724(4) 1.0218(3) 0.8080(2) 0.0268(8) Uani 1 1 d . . . . .
C14 C 1.0200(4) 0.8594(3) 0.7138(3) 0.0305(9) Uani 1 1 d . . . . .
C3 C 0.2946(4) 0.6051(3) 0.3660(3) 0.0284(9) Uani 1 1 d . . . . .
C2 C 0.3003(3) 0.6960(3) 0.4271(2) 0.0258(8) Uani 1 1 d . . . . .
C13 C 1.1364(4) 0.9157(3) 0.7207(3) 0.0297(9) Uani 1 1 d . . . . .
C29 C 0.2480(4) 0.4933(3) 0.9266(2) 0.0262(8) Uani 1 1 d D . . . .
C4 C 0.2568(4) 0.5992(3) 0.2887(3) 0.0293(9) Uani 1 1 d . . . . .
C6 C 0.2483(4) 0.8380(4) 0.4265(3) 0.0377(11) Uani 1 1 d . . . . .
H6A H 0.167373 0.820026 0.427236 0.057 Uiso 1 1 calc R U . . .
H6B H 0.268847 0.877265 0.396071 0.057 Uiso 1 1 calc R U . . .
H6C H 0.297396 0.877426 0.482369 0.057 Uiso 1 1 calc R U . . .
C18 C 1.2168(5) 0.8769(5) 0.6800(3) 0.0471(13) Uani 1 1 d . . . . .
H18A H 1.249988 0.851708 0.712168 0.071 Uiso 1 1 calc R U . . .
H18B H 1.278758 0.930853 0.675808 0.071 Uiso 1 1 calc R U . . .
H18C H 1.173973 0.822785 0.625414 0.071 Uiso 1 1 calc R U . . .
F18A F 0.0520(12) 0.3631(13) 0.6651(10) 0.076(4) Uani 0.42 1 d . U P D 1
F13A F 0.1172(11) 0.5753(13) 0.5798(9) 0.085(4) Uani 0.42 1 d . U P E 1
C17 C 1.2892(4) 1.0976(4) 0.8091(3) 0.0395(11) Uani 1 1 d . . . . .
H17A H 1.324253 1.092760 0.763495 0.059 Uiso 1 1 calc R U . . .
H17B H 1.335688 1.091394 0.850091 0.059 Uiso 1 1 calc R U . . .
H17C H 1.285687 1.162210 0.833311 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2289(5) 0.5115(4) 0.2086(3) 0.0430(12) Uani 1 1 d . . . . .
H9A H 0.239898 0.534011 0.166254 0.064 Uiso 1 1 calc R U . . .
H9B H 0.148611 0.463618 0.195056 0.064 Uiso 1 1 calc R U . . .
H9C H 0.280012 0.479570 0.212200 0.064 Uiso 1 1 calc R U . . .
F17A F 0.0262(8) 0.5015(10) 0.7510(6) 0.063(3) Uani 0.42 1 d . U P D 1
C7 C 0.3251(4) 0.7268(4) 0.5159(3) 0.0356(10) Uani 1 1 d . . . . .
H7A H 0.359325 0.799692 0.545500 0.053 Uiso 1 1 calc R U . . .
H7B H 0.379024 0.702189 0.530843 0.053 Uiso 1 1 calc R U . . .
H7C H 0.253242 0.698913 0.530091 0.053 Uiso 1 1 calc R U . . .
C16 C 1.0708(5) 1.1122(4) 0.8729(3) 0.0413(12) Uani 1 1 d . . . . .
H16A H 1.124472 1.172055 0.870712 0.062 Uiso 1 1 calc R U . . .
H16B H 1.094200 1.115331 0.926235 0.062 Uiso 1 1 calc R U . . .
H16C H 0.992811 1.108599 0.864263 0.062 Uiso 1 1 calc R U . . .
C20 C 0.8643(4) 0.8974(5) 0.7854(3) 0.0425(12) Uani 1 1 d . . . . .
H20A H 0.839162 0.950276 0.792968 0.064 Uiso 1 1 calc R U . . .
H20B H 0.869928 0.888523 0.835131 0.064 Uiso 1 1 calc R U . . .
H20C H 0.808201 0.834939 0.739936 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1903(4) 0.7067(4) 0.2366(3) 0.0419(11) Uani 1 1 d . . . . .
H10A H 0.222441 0.778812 0.254654 0.063 Uiso 1 1 calc R U . . .
H10B H 0.106226 0.679888 0.226617 0.063 Uiso 1 1 calc R U . . .
H10C H 0.210291 0.674992 0.186397 0.063 Uiso 1 1 calc R U . . .
C31A C 0.1402(5) 0.4546(5) 0.9585(4) 0.0348(12) Uani 0.85 1 d . U P A 1
C8 C 0.3131(5) 0.5262(4) 0.3813(3) 0.0397(11) Uani 1 1 d . . . . .
H8A H 0.340709 0.489916 0.337413 0.060 Uiso 1 1 calc R U . . .
H8B H 0.240240 0.479889 0.383139 0.060 Uiso 1 1 calc R U . . .
H8C H 0.370473 0.556999 0.433287 0.060 Uiso 1 1 calc R U . . .
F15A F 0.0867(12) 0.6426(9) 0.7111(6) 0.064(3) Uani 0.42 1 d . U P E 1
F14A F 0.2628(9) 0.6827(8) 0.6796(8) 0.066(3) Uani 0.42 1 d . U P E 1
C19 C 0.9510(5) 0.7488(4) 0.6638(4) 0.0482(13) Uani 1 1 d . . . . .
H19A H 0.984080 0.724668 0.618708 0.072 Uiso 1 1 calc R U . . .
H19B H 0.871021 0.734692 0.642224 0.072 Uiso 1 1 calc R U . . .
H19C H 0.952848 0.715121 0.698068 0.072 Uiso 1 1 calc R U . . .
C32A C 0.3575(5) 0.5468(5) 0.9976(4) 0.0388(13) Uani 0.85 1 d . . P B 1
F16A F -0.0369(8) 0.4560(11) 0.6242(6) 0.078(3) Uani 0.42 1 d . U P D 1
C30A C 0.2509(8) 0.4038(5) 0.8570(4) 0.0431(15) Uani 0.85 1 d . . P C 1
C28A C 0.0498(17) 0.4669(18) 0.6764(12) 0.074(4) Uani 0.42 1 d . U P D 1
C27A C 0.158(2) 0.6132(19) 0.6618(13) 0.069(4) Uani 0.42 1 d . U P E 1
F12 F 0.2910(4) 0.5542(4) 0.5969(2) 0.0972(19) Uani 1 1 d . . . . .
F10 F 0.1340(5) 0.4146(4) 0.5360(2) 0.0986(19) Uani 1 1 d . . . . .
F11 F 0.2651(6) 0.4263(5) 0.6231(3) 0.128(3) Uani 1 1 d . . . . .
F18B F 0.1015(11) 0.3510(8) 0.6558(8) 0.083(3) Uani 0.58 1 d . U P D 2
F13B F 0.0603(10) 0.5589(8) 0.5881(6) 0.087(3) Uani 0.58 1 d . U P D 2
F17B F 0.0231(8) 0.4401(8) 0.7339(5) 0.082(3) Uani 0.58 1 d . U P D 2
F15B F 0.0278(8) 0.5851(8) 0.7098(6) 0.082(3) Uani 0.58 1 d . U P D 2
F14B F 0.1936(11) 0.6767(7) 0.6895(6) 0.085(3) Uani 0.58 1 d . U P D 2
F16B F -0.0298(6) 0.3839(8) 0.6050(5) 0.086(3) Uani 0.58 1 d . U P D 2
C26 C 0.2180(6) 0.4802(6) 0.6068(4) 0.0647(18) Uani 1 1 d . . . . .
C28B C 0.0614(11) 0.4191(13) 0.6664(7) 0.055(3) Uani 0.58 1 d . U P D 2
C27B C 0.1016(15) 0.5792(11) 0.6639(8) 0.068(3) Uani 0.58 1 d . U P D 2
F24B F 0.092(2) 0.3335(15) 0.8402(15) 0.051(5) Uani 0.15 1 d . U P A 2
F21B F 0.4348(18) 0.4967(16) 0.9226(15) 0.080(7) Uani 0.15 1 d D U P A 2
F26B F 0.252(3) 0.584(2) 1.0559(14) 0.073(7) Uani 0.15 1 d D U P A 2
F27B F 0.407(4) 0.634(3) 1.019(2) 0.100(12) Uani 0.15 1 d D U P A 2
C31B C 0.136(3) 0.415(3) 0.921(3) 0.040(7) Uani 0.15 1 d . U P A 2
C32B C 0.323(2) 0.5538(17) 1.0159(13) 0.070(7) Uani 0.15 1 d D U P A 2
C30B C 0.311(5) 0.431(4) 0.878(3) 0.059(7) Uani 0.15 1 d D U P A 2
C22A C 0.1667(9) 0.8432(6) 0.9067(5) 0.0474(17) Uani 0.7 1 d D U P F 1
F3A F 0.2401(8) 0.8780(5) 0.8665(5) 0.066(2) Uani 0.7 1 d . . P F 1
F1 F 0.1659(4) 0.9242(3) 0.9632(3) 0.0773(12) Uani 1 1 d D U . . .
F2A F 0.0661(7) 0.7907(6) 0.8578(4) 0.0694(19) Uani 0.7 1 d . . P F 1
C24A C 0.1124(6) 0.7254(5) 0.9708(4) 0.0380(15) Uani 0.7 1 d D U P F 1
F9A F 0.1513(6) 0.6975(4) 1.0217(4) 0.0516(16) Uani 0.7 1 d . . P F 1
F7 F 0.0372(3) 0.6422(3) 0.9116(3) 0.0720(12) Uani 1 1 d D U . . .
F8A F 0.0620(6) 0.7821(6) 1.0117(5) 0.0563(19) Uani 0.7 1 d . . P F 1
C23A C 0.3173(7) 0.8584(5) 1.0151(4) 0.0421(16) Uani 0.7 1 d D U P F 1
F4 F 0.3721(4) 0.8103(3) 1.0319(2) 0.0741(12) Uani 1 1 d D U . . .
F5 F 0.2869(4) 0.9042(3) 1.0806(2) 0.0755(12) Uani 1 1 d D U . . .
F6A F 0.3938(5) 0.9248(4) 1.0005(4) 0.0594(15) Uani 0.7 1 d . . P F 1
O1 O 0.2361(3) 0.7211(2) 0.8811(2) 0.0349(7) Uani 1 1 d . . . . .
C21 C 0.2090(4) 0.7839(3) 0.9407(3) 0.0340(9) Uani 1 1 d D U . . .
C24B C 0.0754(12) 0.7327(11) 0.9191(11) 0.062(3) Uani 0.3 1 d D U P F 2
F8B F 0.0212(17) 0.7357(17) 0.8561(12) 0.091(6) Uani 0.3 1 d D U P F 2
F9B F 0.029(2) 0.768(2) 0.9776(13) 0.085(7) Uani 0.3 1 d D U P F 2
C23B C 0.2669(14) 0.8120(11) 1.0280(8) 0.069(3) Uani 0.3 1 d D U P F 2
F6B F 0.200(2) 0.7354(17) 1.0435(12) 0.095(7) Uani 0.3 1 d D U P F 2
C22B C 0.2281(15) 0.8725(12) 0.9212(10) 0.066(4) Uani 0.3 1 d D U P F 2
F3B F 0.3498(16) 0.9306(12) 0.9552(15) 0.103(7) Uani 0.3 1 d D U P F 2
F2B F 0.199(3) 0.8401(17) 0.8364(12) 0.095(7) Uani 0.3 1 d D U P F 2
C34A C 0.5766(8) 0.6500(8) 0.8159(6) 0.075(2) Uani 0.73 1 d D U P G 1
F30A F 0.6162(6) 0.6160(5) 0.8728(5) 0.0853(17) Uani 0.73 1 d D U P G 1
F28 F 0.6638(3) 0.6843(3) 0.7866(3) 0.0758(13) Uani 1 1 d D U . . .
F29A F 0.4914(5) 0.5736(4) 0.7516(4) 0.0744(18) Uani 0.73 1 d D U P G 1
C35A C 0.6274(9) 0.7968(8) 0.9502(6) 0.076(2) Uani 0.73 1 d D U P G 1
F32A F 0.6047(5) 0.8808(5) 0.9838(4) 0.0838(19) Uani 0.73 1 d D U P G 1
F33A F 0.7355(7) 0.8180(7) 0.9375(6) 0.096(3) Uani 0.73 1 d D U P G 1
F31A F 0.6240(5) 0.7476(5) 0.9960(3) 0.0684(15) Uani 0.73 1 d D U P G 1
O4 O 0.4352(3) 0.6792(2) 0.87950(19) 0.0316(7) Uani 1 1 d . . . . .
C33 C 0.5364(4) 0.7254(3) 0.8663(3) 0.0314(9) Uani 1 1 d . . . . .
C34B C 0.5566(13) 0.6476(17) 0.7961(14) 0.070(4) Uani 0.27 1 d D U P G 2
F30B F 0.4977(13) 0.6213(11) 0.7213(9) 0.068(3) Uani 0.27 1 d D U P G 2
C36B C 0.5283(15) 0.7947(18) 0.8327(11) 0.065(3) Uani 0.27 1 d D U P G 2
F35B F 0.5352(13) 0.8813(11) 0.8916(11) 0.061(3) Uani 0.27 1 d D U P G 2
F36B F 0.4284(10) 0.7604(10) 0.7748(8) 0.049(2) Uani 0.27 1 d D U P G 2
F34B F 0.6135(14) 0.8264(13) 0.7963(9) 0.051(3) Uani 0.27 1 d D U P G 2
C35B C 0.622(2) 0.7776(15) 0.9371(16) 0.079(4) Uani 0.27 1 d D U P G 2
F32B F 0.5893(14) 0.8260(14) 1.0041(9) 0.079(3) Uani 0.27 1 d D U P G 2
F33B F 0.727(2) 0.8525(14) 0.9473(19) 0.078(4) Uani 0.27 1 d D U P G 2
F31B F 0.6535(11) 0.7102(12) 0.9476(10) 0.069(3) Uani 0.27 1 d D U P G 2
C36A C 0.5285(9) 0.7955(9) 0.8246(7) 0.0589(19) Uani 0.73 1 d D U P G 1
F36A F 0.4793(6) 0.7222(6) 0.7418(4) 0.098(2) Uani 0.73 1 d D U P G 1
F34A F 0.6356(6) 0.8585(5) 0.8350(5) 0.0730(17) Uani 0.73 1 d D U P G 1
F35A F 0.4717(5) 0.8408(5) 0.8548(4) 0.0636(12) Uani 0.73 1 d D U P G 1
F29B F 0.5426(13) 0.5681(9) 0.8157(10) 0.053(2) Uani 0.27 1 d D U P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 Ga1 2.5032(6) . ?
I2 Ga1 2.5051(6) . ?
Ga1 P1 2.3871(11) . ?
Ga1 P6 2.4102(12) . ?
Fe1 P1 2.3100(11) . ?
Fe1 P5 2.3698(12) . ?
Fe1 P4 2.3681(12) . ?
Fe1 P2 2.3754(12) . ?
Fe1 P3 2.3934(11) . ?
Fe1 C5 2.101(4) . ?
Fe1 C1 2.103(4) . ?
Fe1 C3 2.112(4) . ?
Fe1 C2 2.111(4) . ?
Fe1 C4 2.103(4) . ?
Fe2 P6 2.3085(12) . ?
Fe2 P7 2.3672(12) . ?
Fe2 P9 2.3859(12) . ?
Fe2 P10 2.3752(11) . ?
Fe2 P8 2.3906(12) . ?
Fe2 C12 2.112(4) . ?
Fe2 C15 2.103(4) . ?
Fe2 C11 2.119(4) . ?
Fe2 C14 2.094(4) . ?
Fe2 C13 2.088(4) . ?
P1 P5 2.1076(16) . ?
P1 P2 2.1054(15) . ?
P6 P7 2.1116(15) . ?
P6 P10 2.1044(15) . ?
P5 P4 2.1179(15) . ?
P7 P8 2.1174(17) . ?
P9 P10 2.1127(17) . ?
P9 P8 2.1123(17) . ?
Al1 O3 1.719(3) . ?
Al1 O2 1.729(3) . ?
Al1 O1 1.727(3) . ?
Al1 O4 1.726(3) . ?
P4 P3 2.1175(17) . ?
P2 P3 2.1076(16) . ?
O3 C29 1.343(5) . ?
F22 C31A 1.352(7) . ?
F22 C31B 1.28(4) . ?
F23 C31A 1.292(7) . ?
F23 C31B 1.32(4) . ?
F25 C32A 1.327(7) . ?
F25 C32B 1.331(19) . ?
O2 C25 1.340(5) . ?
F19 C30A 1.374(9) . ?
F19 C30B 1.26(4) . ?
F24A C31A 1.318(8) . ?
F20 C30A 1.312(8) . ?
F20 C30B 1.24(5) . ?
F26A C32A 1.318(8) . ?
F27A C32A 1.329(8) . ?
F21A C30A 1.330(10) . ?
C5 C1 1.431(6) . ?
C5 C4 1.431(7) . ?
C5 C10 1.491(7) . ?
C25 C28A 1.40(2) . ?
C25 C27A 1.63(3) . ?
C25 C26 1.557(8) . ?
C25 C28B 1.615(16) . ?
C25 C27B 1.494(14) . ?
C12 C11 1.430(6) . ?
C12 C13 1.425(6) . ?
C12 C17 1.493(6) . ?
C15 C11 1.420(6) . ?
C15 C14 1.435(6) . ?
C15 C20 1.496(6) . ?
C1 C2 1.429(6) . ?
C1 C6 1.490(6) . ?
C11 C16 1.495(6) . ?
C14 C13 1.410(7) . ?
C14 C19 1.504(7) . ?
C3 C2 1.434(6) . ?
C3 C4 1.422(6) . ?
C3 C8 1.488(7) . ?
C2 C7 1.484(6) . ?
C13 C18 1.506(6) . ?
C29 C31A 1.571(7) . ?
C29 C32A 1.544(7) . ?
C29 C30A 1.532(7) . ?
C29 C31B 1.50(4) . ?
C29 C32B 1.55(2) . ?
C29 C30B 1.575(19) . ?
C4 C9 1.499(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
F18A C28A 1.61(3) . ?
F13A C27A 1.36(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
F17A C28A 1.38(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
F15A C27A 1.42(3) . ?
F14A C27A 1.32(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
F16A C28A 1.32(3) . ?
F12 C26 1.313(9) . ?
F10 C26 1.366(8) . ?
F11 C26 1.324(9) . ?
F18B C28B 1.33(2) . ?
F13B C27B 1.318(17) . ?
F17B C28B 1.347(16) . ?
F15B C27B 1.334(19) . ?
F14B C27B 1.443(19) . ?
F16B C28B 1.333(14) . ?
F24B C31B 1.44(5) . ?
F21B C30B 1.49(7) . ?
F26B C32B 1.33(2) . ?
F27B C32B 1.33(2) . ?
C22A F3A 1.349(12) . ?
C22A F1 1.325(9) . ?
C22A F2A 1.277(12) . ?
C22A C21 1.536(8) . ?
F1 C22B 1.424(14) . ?
C24A F9A 1.316(11) . ?
C24A F7 1.298(8) . ?
C24A F8A 1.343(10) . ?
C24A C21 1.557(7) . ?
F7 C24B 1.303(15) . ?
C23A F4 1.313(9) . ?
C23A F5 1.328(8) . ?
C23A F6A 1.303(10) . ?
C23A C21 1.571(8) . ?
F4 C23B 1.361(14) . ?
F5 C23B 1.336(13) . ?
O1 C21 1.349(5) . ?
C21 C24B 1.552(14) . ?
C21 C23B 1.531(14) . ?
C21 C22B 1.539(15) . ?
C24B F8B 1.326(17) . ?
C24B F9B 1.315(18) . ?
C23B F6B 1.375(16) . ?
C22B F3B 1.431(16) . ?
C22B F2B 1.411(16) . ?
C34A F30A 1.484(11) . ?
C34A F28 1.323(9) . ?
C34A F29A 1.343(10) . ?
C34A C33 1.507(12) . ?
F28 C34B 1.350(14) . ?
C35A F32A 1.400(10) . ?
C35A F33A 1.375(10) . ?
C35A F31A 1.355(10) . ?
C35A C33 1.562(12) . ?
O4 C33 1.345(5) . ?
C33 C34B 1.54(3) . ?
C33 C36B 1.49(3) . ?
C33 C35B 1.37(3) . ?
C33 C36A 1.611(13) . ?
C34B F30B 1.340(14) . ?
C34B F29B 1.411(14) . ?
C36B F35B 1.365(16) . ?
C36B F36B 1.377(16) . ?
C36B F34B 1.381(15) . ?
C35B F32B 1.380(15) . ?
C35B F33B 1.384(15) . ?
C35B F31B 1.354(15) . ?
C36A F36A 1.428(13) . ?
C36A F34A 1.329(11) . ?
C36A F35A 1.233(11) . ?

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
I1 Ga1 I2 121.10(2) . . ?
P1 Ga1 I1 105.00(3) . . ?
P1 Ga1 I2 112.67(3) . . ?
P1 Ga1 P6 97.31(4) . . ?
P6 Ga1 I1 113.87(3) . . ?
P6 Ga1 I2 104.49(3) . . ?
P1 Fe1 P5 53.51(4) . . ?
P1 Fe1 P4 89.01(4) . . ?
P1 Fe1 P2 53.38(4) . . ?
P1 Fe1 P3 88.36(4) . . ?
P5 Fe1 P2 97.17(4) . . ?
P5 Fe1 P3 93.51(4) . . ?
P4 Fe1 P5 53.10(4) . . ?
P4 Fe1 P2 93.61(5) . . ?
P4 Fe1 P3 52.81(4) . . ?
P2 Fe1 P3 52.46(4) . . ?
C5 Fe1 P1 162.33(12) . . ?
C5 Fe1 P5 114.42(13) . . ?
C5 Fe1 P4 92.12(13) . . ?
C5 Fe1 P2 143.99(13) . . ?
C5 Fe1 P3 106.32(12) . . ?
C5 Fe1 C1 39.80(16) . . ?
C5 Fe1 C3 66.66(18) . . ?
C5 Fe1 C2 66.76(16) . . ?
C5 Fe1 C4 39.79(18) . . ?
C1 Fe1 P1 123.49(12) . . ?
C1 Fe1 P5 94.26(12) . . ?
C1 Fe1 P4 107.57(13) . . ?
C1 Fe1 P2 158.75(13) . . ?
C1 Fe1 P3 144.54(12) . . ?
C1 Fe1 C3 66.57(17) . . ?
C1 Fe1 C2 39.65(17) . . ?
C1 Fe1 C4 66.58(16) . . ?
C3 Fe1 P1 116.05(13) . . ?
C3 Fe1 P5 149.15(12) . . ?
C3 Fe1 P4 153.61(13) . . ?
C3 Fe1 P2 95.16(13) . . ?
C3 Fe1 P3 116.28(12) . . ?
C2 Fe1 P1 103.52(12) . . ?
C2 Fe1 P5 110.39(12) . . ?
C2 Fe1 P4 146.22(13) . . ?
C2 Fe1 P2 119.16(13) . . ?
C2 Fe1 P3 155.97(12) . . ?
C2 Fe1 C3 39.71(16) . . ?
C4 Fe1 P1 151.76(14) . . ?
C4 Fe1 P5 154.07(14) . . ?
C4 Fe1 P4 114.18(13) . . ?
C4 Fe1 P2 106.73(13) . . ?
C4 Fe1 P3 93.19(12) . . ?
C4 Fe1 C3 39.44(18) . . ?
C4 Fe1 C2 66.49(16) . . ?
P6 Fe2 P7 53.68(4) . . ?
P6 Fe2 P9 88.94(4) . . ?
P6 Fe2 P10 53.37(4) . . ?
P6 Fe2 P8 89.30(4) . . ?
P7 Fe2 P9 93.16(5) . . ?
P7 Fe2 P10 96.79(4) . . ?
P7 Fe2 P8 52.85(4) . . ?
P9 Fe2 P8 52.49(4) . . ?
P10 Fe2 P9 52.69(4) . . ?
P10 Fe2 P8 93.29(4) . . ?
C12 Fe2 P6 166.95(12) . . ?
C12 Fe2 P7 120.25(13) . . ?
C12 Fe2 P9 103.38(12) . . ?
C12 Fe2 P10 138.41(12) . . ?
C12 Fe2 P8 94.78(13) . . ?
C12 Fe2 C11 39.50(16) . . ?
C15 Fe2 P6 103.16(12) . . ?
C15 Fe2 P7 106.15(13) . . ?
C15 Fe2 P9 160.67(13) . . ?
C15 Fe2 P10 123.88(13) . . ?
C15 Fe2 P8 141.04(13) . . ?
C15 Fe2 C12 66.20(16) . . ?
C15 Fe2 C11 39.30(17) . . ?
C11 Fe2 P6 127.45(13) . . ?
C11 Fe2 P7 95.62(13) . . ?
C11 Fe2 P9 139.42(13) . . ?
C11 Fe2 P10 161.96(13) . . ?
C11 Fe2 P8 104.65(13) . . ?
C14 Fe2 P6 110.95(13) . . ?
C14 Fe2 P7 143.32(14) . . ?
C14 Fe2 P9 121.58(14) . . ?
C14 Fe2 P10 95.89(13) . . ?
C14 Fe2 P8 159.40(14) . . ?
C14 Fe2 C12 66.33(17) . . ?
C14 Fe2 C15 39.98(18) . . ?
C14 Fe2 C11 66.51(17) . . ?
C13 Fe2 P6 144.89(14) . . ?
C13 Fe2 P7 159.77(13) . . ?
C13 Fe2 P9 94.89(13) . . ?
C13 Fe2 P10 102.86(12) . . ?
C13 Fe2 P8 120.37(14) . . ?
C13 Fe2 C12 39.66(17) . . ?
C13 Fe2 C15 66.54(17) . . ?
C13 Fe2 C11 66.50(17) . . ?
C13 Fe2 C14 39.40(19) . . ?
Fe1 P1 Ga1 133.20(5) . . ?
P5 P1 Ga1 125.60(6) . . ?
P5 P1 Fe1 64.70(4) . . ?
P2 P1 Ga1 118.14(6) . . ?
P2 P1 Fe1 64.90(4) . . ?
P2 P1 P5 115.28(6) . . ?
Fe2 P6 Ga1 135.26(5) . . ?
P7 P6 Ga1 121.37(6) . . ?
P7 P6 Fe2 64.58(4) . . ?
P10 P6 Ga1 123.61(6) . . ?
P10 P6 Fe2 64.94(4) . . ?
P10 P6 P7 114.51(7) . . ?
P1 P5 Fe1 61.79(4) . . ?
P1 P5 P4 101.82(6) . . ?
P4 P5 Fe1 63.40(4) . . ?
P6 P7 Fe2 61.74(4) . . ?
P6 P7 P8 102.71(6) . . ?
P8 P7 Fe2 64.14(5) . . ?
P10 P9 Fe2 63.40(4) . . ?
P8 P9 Fe2 63.87(4) . . ?
P8 P9 P10 110.20(7) . . ?
O3 Al1 O2 111.23(17) . . ?
O3 Al1 O1 108.20(16) . . ?
O3 Al1 O4 108.40(16) . . ?
O1 Al1 O2 109.20(18) . . ?
O4 Al1 O2 107.12(16) . . ?
O4 Al1 O1 112.72(17) . . ?
P5 P4 Fe1 63.49(4) . . ?
P3 P4 Fe1 64.21(5) . . ?
P3 P4 P5 110.01(6) . . ?
P1 P2 Fe1 61.72(4) . . ?
P1 P2 P3 102.19(6) . . ?
P3 P2 Fe1 64.21(4) . . ?
P6 P10 Fe2 61.69(4) . . ?
P6 P10 P9 102.51(6) . . ?
P9 P10 Fe2 63.92(4) . . ?
P7 P8 Fe2 63.01(4) . . ?
P9 P8 Fe2 63.64(5) . . ?
P9 P8 P7 109.42(7) . . ?
P4 P3 Fe1 62.98(4) . . ?
P2 P3 Fe1 63.33(4) . . ?
P2 P3 P4 109.86(6) . . ?
C29 O3 Al1 147.2(3) . . ?
C25 O2 Al1 150.9(3) . . ?
C1 C5 Fe1 70.1(2) . . ?
C1 C5 C10 125.6(4) . . ?
C4 C5 Fe1 70.2(2) . . ?
C4 C5 C1 107.5(4) . . ?
C4 C5 C10 126.6(4) . . ?
C10 C5 Fe1 129.2(3) . . ?
O2 C25 C28A 115.1(9) . . ?
O2 C25 C27A 105.4(8) . . ?
O2 C25 C26 108.0(4) . . ?
O2 C25 C28B 109.8(5) . . ?
O2 C25 C27B 117.3(6) . . ?
C28A C25 C27A 104.1(15) . . ?
C28A C25 C26 122.8(10) . . ?
C26 C25 C27A 98.7(9) . . ?
C26 C25 C28B 101.7(7) . . ?
C27B C25 C26 114.6(8) . . ?
C27B C25 C28B 104.2(10) . . ?
C11 C12 Fe2 70.5(2) . . ?
C11 C12 C17 126.5(4) . . ?
C13 C12 Fe2 69.2(2) . . ?
C13 C12 C11 107.8(4) . . ?
C13 C12 C17 125.5(4) . . ?
C17 C12 Fe2 129.3(3) . . ?
C11 C15 Fe2 71.0(2) . . ?
C11 C15 C14 108.1(4) . . ?
C11 C15 C20 124.8(4) . . ?
C14 C15 Fe2 69.7(2) . . ?
C14 C15 C20 126.9(5) . . ?
C20 C15 Fe2 129.6(3) . . ?
C5 C1 Fe1 70.1(2) . . ?
C5 C1 C6 125.6(4) . . ?
C2 C1 Fe1 70.5(2) . . ?
C2 C1 C5 108.3(4) . . ?
C2 C1 C6 125.9(4) . . ?
C6 C1 Fe1 130.0(3) . . ?
C12 C11 Fe2 70.0(2) . . ?
C12 C11 C16 125.8(4) . . ?
C15 C11 Fe2 69.7(2) . . ?
C15 C11 C12 107.8(4) . . ?
C15 C11 C16 126.3(4) . . ?
C16 C11 Fe2 128.6(3) . . ?
C15 C14 Fe2 70.3(2) . . ?
C15 C14 C19 125.1(5) . . ?
C13 C14 Fe2 70.0(3) . . ?
C13 C14 C15 107.8(4) . . ?
C13 C14 C19 126.9(5) . . ?
C19 C14 Fe2 128.3(3) . . ?
C2 C3 Fe1 70.1(2) . . ?
C2 C3 C8 125.6(4) . . ?
C4 C3 Fe1 69.9(2) . . ?
C4 C3 C2 107.9(4) . . ?
C4 C3 C8 126.2(4) . . ?
C8 C3 Fe1 130.3(3) . . ?
C1 C2 Fe1 69.9(2) . . ?
C1 C2 C3 107.8(4) . . ?
C1 C2 C7 126.2(4) . . ?
C3 C2 Fe1 70.2(2) . . ?
C3 C2 C7 125.7(4) . . ?
C7 C2 Fe1 130.5(3) . . ?
C12 C13 Fe2 71.1(2) . . ?
C12 C13 C18 124.5(5) . . ?
C14 C13 Fe2 70.6(2) . . ?
C14 C13 C12 108.5(4) . . ?
C14 C13 C18 126.8(5) . . ?
C18 C13 Fe2 128.3(3) . . ?
O3 C29 C31A 107.0(4) . . ?
O3 C29 C32A 111.8(4) . . ?
O3 C29 C30A 109.6(4) . . ?
O3 C29 C31B 112.7(16) . . ?
O3 C29 C32B 109.9(8) . . ?
O3 C29 C30B 114.4(18) . . ?
C32A C29 C31A 108.6(4) . . ?
C30A C29 C31A 108.5(5) . . ?
C30A C29 C32A 111.1(5) . . ?
C31B C29 C32B 110(2) . . ?
C31B C29 C30B 103(3) . . ?
C32B C29 C30B 106(3) . . ?
C5 C4 Fe1 70.1(2) . . ?
C5 C4 C9 126.1(4) . . ?
C3 C4 Fe1 70.6(2) . . ?
C3 C4 C5 108.5(4) . . ?
C3 C4 C9 125.1(5) . . ?
C9 C4 Fe1 130.0(3) . . ?
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 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 . . ?
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 . . ?
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 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 . . ?
F22 C31A C29 110.7(5) . . ?
F23 C31A F22 109.6(5) . . ?
F23 C31A F24A 105.9(5) . . ?
F23 C31A C29 112.1(5) . . ?
F24A C31A F22 107.1(5) . . ?
F24A C31A C29 111.2(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 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F25 C32A F27A 107.8(5) . . ?
F25 C32A C29 112.8(5) . . ?
F26A C32A F25 107.5(5) . . ?
F26A C32A F27A 107.2(6) . . ?
F26A C32A C29 111.2(5) . . ?
F27A C32A C29 110.0(5) . . ?
F19 C30A C29 111.9(5) . . ?
F20 C30A F19 106.0(6) . . ?
F20 C30A F21A 105.5(6) . . ?
F20 C30A C29 112.4(5) . . ?
F21A C30A F19 108.5(5) . . ?
F21A C30A C29 112.1(6) . . ?
C25 C28A F18A 101.2(17) . . ?
F17A C28A C25 114.2(13) . . ?
F17A C28A F18A 102.9(17) . . ?
F16A C28A C25 119.0(18) . . ?
F16A C28A F18A 113.6(16) . . ?
F16A C28A F17A 105.0(19) . . ?
F13A C27A C25 105.1(16) . . ?
F13A C27A F15A 117.2(17) . . ?
F15A C27A C25 103.2(17) . . ?
F14A C27A C25 110.6(15) . . ?
F14A C27A F13A 104.9(19) . . ?
F14A C27A F15A 115.4(19) . . ?
F12 C26 C25 110.1(6) . . ?
F12 C26 F10 109.6(6) . . ?
F12 C26 F11 113.5(7) . . ?
F10 C26 C25 110.1(6) . . ?
F11 C26 C25 108.8(6) . . ?
F11 C26 F10 104.6(6) . . ?
F18B C28B C25 109.5(10) . . ?
F18B C28B F17B 111.1(14) . . ?
F18B C28B F16B 110.0(14) . . ?
F17B C28B C25 108.1(11) . . ?
F16B C28B C25 112.4(11) . . ?
F16B C28B F17B 105.7(11) . . ?
F13B C27B C25 116.8(11) . . ?
F13B C27B F15B 114.3(13) . . ?
F13B C27B F14B 99.1(14) . . ?
F15B C27B C25 111.8(12) . . ?
F15B C27B F14B 110.0(11) . . ?
F14B C27B C25 103.2(11) . . ?
F22 C31B F23 113(3) . . ?
F22 C31B C29 120(3) . . ?
F22 C31B F24B 105(3) . . ?
F23 C31B C29 115(3) . . ?
F23 C31B F24B 91(3) . . ?
F24B C31B C29 110(3) . . ?
F25 C32B C29 112.1(14) . . ?
F25 C32B F26B 112(2) . . ?
F26B C32B C29 102.4(16) . . ?
F27B C32B F25 116(3) . . ?
F27B C32B C29 106(2) . . ?
F27B C32B F26B 108(3) . . ?
F19 C30B C29 116(3) . . ?
F19 C30B F21B 103(4) . . ?
F20 C30B F19 119(3) . . ?
F20 C30B C29 114(3) . . ?
F20 C30B F21B 98(3) . . ?
F21B C30B C29 103(3) . . ?
F3A C22A C21 109.5(7) . . ?
F1 C22A F3A 104.1(7) . . ?
F1 C22A C21 114.1(6) . . ?
F2A C22A F3A 108.2(8) . . ?
F2A C22A F1 107.9(7) . . ?
F2A C22A C21 112.7(7) . . ?
F9A C24A F8A 105.4(7) . . ?
F9A C24A C21 113.0(6) . . ?
F7 C24A F9A 103.7(6) . . ?
F7 C24A F8A 111.5(7) . . ?
F7 C24A C21 111.8(5) . . ?
F8A C24A C21 111.1(6) . . ?
F4 C23A F5 108.8(7) . . ?
F4 C23A C21 110.1(5) . . ?
F5 C23A C21 111.1(6) . . ?
F6A C23A F4 104.4(7) . . ?
F6A C23A F5 109.1(6) . . ?
F6A C23A C21 113.0(7) . . ?
C21 O1 Al1 147.6(3) . . ?
C22A C21 C24A 109.4(6) . . ?
C22A C21 C23A 109.2(5) . . ?
C24A C21 C23A 108.4(5) . . ?
O1 C21 C22A 108.4(5) . . ?
O1 C21 C24A 110.9(4) . . ?
O1 C21 C23A 110.6(4) . . ?
O1 C21 C24B 104.0(7) . . ?
O1 C21 C23B 116.4(6) . . ?
O1 C21 C22B 105.3(6) . . ?
C23B C21 C24B 113.5(10) . . ?
C23B C21 C22B 115.1(10) . . ?
C22B C21 C24B 100.7(9) . . ?
F7 C24B C21 111.8(10) . . ?
F7 C24B F8B 111.2(16) . . ?
F7 C24B F9B 97.2(18) . . ?
F8B C24B C21 115.5(14) . . ?
F9B C24B C21 115.4(16) . . ?
F9B C24B F8B 104.1(18) . . ?
F4 C23B C21 109.9(10) . . ?
F4 C23B F6B 106.1(16) . . ?
F5 C23B F4 105.5(11) . . ?
F5 C23B C21 113.1(10) . . ?
F5 C23B F6B 117.0(15) . . ?
F6B C23B C21 105.0(13) . . ?
F1 C22B C21 108.3(10) . . ?
F1 C22B F3B 111.0(14) . . ?
F3B C22B C21 101.3(13) . . ?
F2B C22B F1 114.0(18) . . ?
F2B C22B C21 110.7(14) . . ?
F2B C22B F3B 110.8(19) . . ?
F30A C34A C33 104.4(7) . . ?
F28 C34A F30A 107.4(8) . . ?
F28 C34A F29A 106.2(8) . . ?
F28 C34A C33 115.8(8) . . ?
F29A C34A F30A 111.2(9) . . ?
F29A C34A C33 111.7(7) . . ?
F32A C35A C33 106.6(7) . . ?
F33A C35A F32A 113.7(9) . . ?
F33A C35A C33 108.4(8) . . ?
F31A C35A F32A 115.4(9) . . ?
F31A C35A F33A 102.9(9) . . ?
F31A C35A C33 109.7(7) . . ?
C33 O4 Al1 148.9(3) . . ?
C34A C33 C35A 109.2(6) . . ?
C34A C33 C36A 111.2(6) . . ?
C35A C33 C36A 105.7(6) . . ?
O4 C33 C34A 110.3(5) . . ?
O4 C33 C35A 108.5(5) . . ?
O4 C33 C34B 108.3(6) . . ?
O4 C33 C36B 110.3(8) . . ?
O4 C33 C35B 110.3(9) . . ?
O4 C33 C36A 111.7(5) . . ?
C36B C33 C34B 102.7(10) . . ?
C35B C33 C34B 115.4(11) . . ?
C35B C33 C36B 109.5(12) . . ?
F28 C34B C33 112.2(15) . . ?
F28 C34B F29B 108.6(14) . . ?
F30B C34B F28 97.8(14) . . ?
F30B C34B C33 115.7(15) . . ?
F30B C34B F29B 115(2) . . ?
F29B C34B C33 106.8(13) . . ?
F35B C36B C33 111.9(16) . . ?
F35B C36B F36B 103.9(19) . . ?
F35B C36B F34B 103.6(19) . . ?
F36B C36B C33 116.5(16) . . ?
F36B C36B F34B 103.1(17) . . ?
F34B C36B C33 116.2(17) . . ?
C33 C35B F32B 113.8(19) . . ?
C33 C35B F33B 123(2) . . ?
F32B C35B F33B 101(2) . . ?
F31B C35B C33 106.0(16) . . ?
F31B C35B F32B 110(2) . . ?
F31B C35B F33B 103(2) . . ?
F36A C36A C33 99.6(8) . . ?
F34A C36A C33 107.6(8) . . ?
F34A C36A F36A 110.7(8) . . ?
F35A C36A C33 111.1(8) . . ?
F35A C36A F36A 116.2(10) . . ?
F35A C36A F34A 110.9(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C5 C1 C2 -60.4(3) . . . . ?
Fe1 C5 C1 C6 125.5(4) . . . . ?
Fe1 C5 C4 C3 60.4(3) . . . . ?
Fe1 C5 C4 C9 -125.6(5) . . . . ?
Fe1 C1 C2 C3 -60.2(3) . . . . ?
Fe1 C1 C2 C7 126.1(4) . . . . ?
Fe1 C3 C2 C1 60.0(3) . . . . ?
Fe1 C3 C2 C7 -126.2(4) . . . . ?
Fe1 C3 C4 C5 -60.1(3) . . . . ?
Fe1 C3 C4 C9 125.8(5) . . . . ?
Fe2 C12 C11 C15 59.7(3) . . . . ?
Fe2 C12 C11 C16 -123.7(4) . . . . ?
Fe2 C12 C13 C14 -60.9(3) . . . . ?
Fe2 C12 C13 C18 124.0(5) . . . . ?
Fe2 C15 C11 C12 -59.9(3) . . . . ?
Fe2 C15 C11 C16 123.6(5) . . . . ?
Fe2 C15 C14 C13 60.3(3) . . . . ?
Fe2 C15 C14 C19 -123.6(4) . . . . ?
Fe2 C14 C13 C12 61.3(3) . . . . ?
Fe2 C14 C13 C18 -123.9(5) . . . . ?
Al1 O3 C29 C31A -177.5(5) . . . . ?
Al1 O3 C29 C32A 63.7(7) . . . . ?
Al1 O3 C29 C30A -60.0(7) . . . . ?
Al1 O3 C29 C31B -149(2) . . . . ?
Al1 O3 C29 C32B 87.4(12) . . . . ?
Al1 O3 C29 C30B -32(3) . . . . ?
Al1 O2 C25 C28A -44.6(16) . . . . ?
Al1 O2 C25 C27A 69.4(11) . . . . ?
Al1 O2 C25 C26 174.1(6) . . . . ?
Al1 O2 C25 C28B -75.8(9) . . . . ?
Al1 O2 C25 C27B 42.8(12) . . . . ?
Al1 O1 C21 C22A 179.5(6) . . . . ?
Al1 O1 C21 C24A -60.4(8) . . . . ?
Al1 O1 C21 C23A 59.8(8) . . . . ?
Al1 O1 C21 C24B -103.1(9) . . . . ?
Al1 O1 C21 C23B 22.6(11) . . . . ?
Al1 O1 C21 C22B 151.4(8) . . . . ?
Al1 O4 C33 C34A -95.9(8) . . . . ?
Al1 O4 C33 C35A 144.5(6) . . . . ?
Al1 O4 C33 C34B -79.8(10) . . . . ?
Al1 O4 C33 C36B 32.0(10) . . . . ?
Al1 O4 C33 C35B 153.1(10) . . . . ?
Al1 O4 C33 C36A 28.3(9) . . . . ?
O3 Al1 O2 C25 82.7(7) . . . . ?
O3 Al1 O1 C21 37.4(7) . . . . ?
O3 Al1 O4 C33 164.3(6) . . . . ?
O3 C29 C31A F22 163.8(5) . . . . ?
O3 C29 C31A F23 41.1(7) . . . . ?
O3 C29 C31A F24A -77.2(5) . . . . ?
O3 C29 C32A F25 160.8(4) . . . . ?
O3 C29 C32A F26A 40.0(7) . . . . ?
O3 C29 C32A F27A -78.7(6) . . . . ?
O3 C29 C30A F19 163.7(5) . . . . ?
O3 C29 C30A F20 44.6(8) . . . . ?
O3 C29 C30A F21A -74.1(6) . . . . ?
O3 C29 C31B F22 -156(3) . . . . ?
O3 C29 C31B F23 -18(4) . . . . ?
O3 C29 C31B F24B 83(3) . . . . ?
O3 C29 C32B F25 -169.3(14) . . . . ?
O3 C29 C32B F26B 71(2) . . . . ?
O3 C29 C32B F27B -42(3) . . . . ?
O3 C29 C30B F19 -159(4) . . . . ?
O3 C29 C30B F20 -15(6) . . . . ?
O3 C29 C30B F21B 90(3) . . . . ?
O2 Al1 O3 C29 86.1(6) . . . . ?
O2 Al1 O1 C21 158.6(6) . . . . ?
O2 Al1 O4 C33 44.2(6) . . . . ?
O2 C25 C28A F18A -80.7(12) . . . . ?
O2 C25 C28A F17A 29(3) . . . . ?
O2 C25 C28A F16A 154.1(16) . . . . ?
O2 C25 C27A F13A 156.1(13) . . . . ?
O2 C25 C27A F15A -80.6(13) . . . . ?
O2 C25 C27A F14A 43.4(16) . . . . ?
O2 C25 C26 F12 -74.9(6) . . . . ?
O2 C25 C26 F10 164.1(6) . . . . ?
O2 C25 C26 F11 50.0(7) . . . . ?
O2 C25 C28B F18B -69.3(10) . . . . ?
O2 C25 C28B F17B 51.9(12) . . . . ?
O2 C25 C28B F16B 168.1(10) . . . . ?
O2 C25 C27B F13B 154.3(12) . . . . ?
O2 C25 C27B F15B -71.3(13) . . . . ?
O2 C25 C27B F14B 46.9(13) . . . . ?
C5 C1 C2 Fe1 60.1(3) . . . . ?
C5 C1 C2 C3 -0.1(5) . . . . ?
C5 C1 C2 C7 -173.8(4) . . . . ?
C15 C14 C13 Fe2 -60.5(3) . . . . ?
C15 C14 C13 C12 0.8(5) . . . . ?
C15 C14 C13 C18 175.7(4) . . . . ?
C1 C5 C4 Fe1 -60.5(3) . . . . ?
C1 C5 C4 C3 -0.1(5) . . . . ?
C1 C5 C4 C9 174.0(4) . . . . ?
C11 C12 C13 Fe2 60.2(3) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C11 C12 C13 C18 -175.7(4) . . . . ?
C11 C15 C14 Fe2 -60.9(3) . . . . ?
C11 C15 C14 C13 -0.6(5) . . . . ?
C11 C15 C14 C19 175.6(4) . . . . ?
C14 C15 C11 Fe2 60.1(3) . . . . ?
C14 C15 C11 C12 0.2(5) . . . . ?
C14 C15 C11 C16 -176.3(4) . . . . ?
C2 C3 C4 Fe1 60.1(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C2 C3 C4 C9 -174.1(4) . . . . ?
C13 C12 C11 Fe2 -59.4(3) . . . . ?
C13 C12 C11 C15 0.3(5) . . . . ?
C13 C12 C11 C16 176.8(4) . . . . ?
C4 C5 C1 Fe1 60.5(3) . . . . ?
C4 C5 C1 C2 0.1(5) . . . . ?
C4 C5 C1 C6 -174.0(4) . . . . ?
C4 C3 C2 Fe1 -60.0(3) . . . . ?
C4 C3 C2 C1 0.1(5) . . . . ?
C4 C3 C2 C7 173.8(4) . . . . ?
C6 C1 C2 Fe1 -125.8(4) . . . . ?
C6 C1 C2 C3 173.9(4) . . . . ?
C6 C1 C2 C7 0.2(7) . . . . ?
C17 C12 C11 Fe2 125.0(4) . . . . ?
C17 C12 C11 C15 -175.2(4) . . . . ?
C17 C12 C11 C16 1.3(7) . . . . ?
C17 C12 C13 Fe2 -124.2(4) . . . . ?
C17 C12 C13 C14 174.9(4) . . . . ?
C17 C12 C13 C18 -0.1(7) . . . . ?
C20 C15 C11 Fe2 -125.5(4) . . . . ?
C20 C15 C11 C12 174.6(4) . . . . ?
C20 C15 C11 C16 -1.9(7) . . . . ?
C20 C15 C14 Fe2 124.8(4) . . . . ?
C20 C15 C14 C13 -174.9(4) . . . . ?
C20 C15 C14 C19 1.3(7) . . . . ?
C10 C5 C1 Fe1 -124.7(5) . . . . ?
C10 C5 C1 C2 175.0(4) . . . . ?
C10 C5 C1 C6 0.9(7) . . . . ?
C10 C5 C4 Fe1 124.7(5) . . . . ?
C10 C5 C4 C3 -174.9(4) . . . . ?
C10 C5 C4 C9 -0.8(7) . . . . ?
C31A C29 C32A F25 42.9(6) . . . . ?
C31A C29 C32A F26A -77.9(7) . . . . ?
C31A C29 C32A F27A 163.4(5) . . . . ?
C31A C29 C30A F19 -79.7(7) . . . . ?
C31A C29 C30A F20 161.2(6) . . . . ?
C31A C29 C30A F21A 42.5(7) . . . . ?
C8 C3 C2 Fe1 125.9(4) . . . . ?
C8 C3 C2 C1 -174.1(4) . . . . ?
C8 C3 C2 C7 -0.3(7) . . . . ?
C8 C3 C4 Fe1 -125.9(5) . . . . ?
C8 C3 C4 C5 174.1(4) . . . . ?
C8 C3 C4 C9 0.0(7) . . . . ?
C19 C14 C13 Fe2 123.5(5) . . . . ?
C19 C14 C13 C12 -175.3(4) . . . . ?
C19 C14 C13 C18 -0.4(7) . . . . ?
C32A C29 C31A F22 -75.3(6) . . . . ?
C32A C29 C31A F23 162.0(5) . . . . ?
C32A C29 C31A F24A 43.7(6) . . . . ?
C32A C29 C30A F19 39.6(7) . . . . ?
C32A C29 C30A F20 -79.5(7) . . . . ?
C32A C29 C30A F21A 161.8(5) . . . . ?
C30A C29 C31A F22 45.6(7) . . . . ?
C30A C29 C31A F23 -77.1(7) . . . . ?
C30A C29 C31A F24A 164.6(5) . . . . ?
C30A C29 C32A F25 -76.4(6) . . . . ?
C30A C29 C32A F26A 162.8(6) . . . . ?
C30A C29 C32A F27A 44.1(7) . . . . ?
C28A C25 C27A F13A -82.4(17) . . . . ?
C28A C25 C27A F15A 40.9(16) . . . . ?
C28A C25 C27A F14A 164.9(15) . . . . ?
C28A C25 C26 F12 147.4(15) . . . . ?
C28A C25 C26 F10 26.4(16) . . . . ?
C28A C25 C26 F11 -87.7(15) . . . . ?
C27A C25 C28A F18A 164.5(12) . . . . ?
C27A C25 C28A F17A -86(2) . . . . ?
C27A C25 C28A F16A 39(2) . . . . ?
C27A C25 C26 F12 34.4(10) . . . . ?
C27A C25 C26 F10 -86.6(10) . . . . ?
C27A C25 C26 F11 159.4(10) . . . . ?
C26 C25 C28A F18A 54.2(16) . . . . ?
C26 C25 C28A F17A 164.0(14) . . . . ?
C26 C25 C28A F16A -71(3) . . . . ?
C26 C25 C27A F13A 44.7(16) . . . . ?
C26 C25 C27A F15A 168.0(11) . . . . ?
C26 C25 C27A F14A -68.1(15) . . . . ?
C26 C25 C28B F18B 44.9(10) . . . . ?
C26 C25 C28B F17B 166.0(10) . . . . ?
C26 C25 C28B F16B -77.7(13) . . . . ?
C26 C25 C27B F13B 26.2(18) . . . . ?
C26 C25 C27B F15B 160.5(9) . . . . ?
C26 C25 C27B F14B -81.3(10) . . . . ?
C28B C25 C26 F12 169.5(7) . . . . ?
C28B C25 C26 F10 48.5(8) . . . . ?
C28B C25 C26 F11 -65.5(8) . . . . ?
C28B C25 C27B F13B -84.0(16) . . . . ?
C28B C25 C27B F15B 50.3(12) . . . . ?
C28B C25 C27B F14B 168.5(9) . . . . ?
C27B C25 C26 F12 57.8(10) . . . . ?
C27B C25 C26 F10 -63.2(10) . . . . ?
C27B C25 C26 F11 -177.2(9) . . . . ?
C27B C25 C28B F18B 164.3(10) . . . . ?
C27B C25 C28B F17B -74.6(12) . . . . ?
C27B C25 C28B F16B 41.7(14) . . . . ?
C31B C29 C32B F25 66(3) . . . . ?
C31B C29 C32B F26B -54(3) . . . . ?
C31B C29 C32B F27B -167(3) . . . . ?
C31B C29 C30B F19 -36(5) . . . . ?
C31B C29 C30B F20 108(4) . . . . ?
C31B C29 C30B F21B -147(3) . . . . ?
C32B C29 C31B F22 -33(4) . . . . ?
C32B C29 C31B F23 106(3) . . . . ?
C32B C29 C31B F24B -154(2) . . . . ?
C32B C29 C30B F19 80(5) . . . . ?
C32B C29 C30B F20 -136(4) . . . . ?
C32B C29 C30B F21B -31(3) . . . . ?
C30B C29 C31B F22 80(4) . . . . ?
C30B C29 C31B F23 -142(4) . . . . ?
C30B C29 C31B F24B -41(4) . . . . ?
C30B C29 C32B F25 -45(3) . . . . ?
C30B C29 C32B F26B -165(3) . . . . ?
C30B C29 C32B F27B 82(3) . . . . ?
F3A C22A C21 C24A -168.1(6) . . . . ?
F3A C22A C21 C23A 73.5(8) . . . . ?
F3A C22A C21 O1 -47.1(8) . . . . ?
F1 C22A C21 C24A 75.7(9) . . . . ?
F1 C22A C21 C23A -42.7(9) . . . . ?
F1 C22A C21 O1 -163.3(7) . . . . ?
F2A C22A C21 C24A -47.7(8) . . . . ?
F2A C22A C21 C23A -166.1(7) . . . . ?
F2A C22A C21 O1 73.3(8) . . . . ?
F9A C24A C21 C22A -160.9(6) . . . . ?
F9A C24A C21 C23A -41.9(7) . . . . ?
F9A C24A C21 O1 79.7(6) . . . . ?
F7 C24A C21 C22A 82.6(7) . . . . ?
F7 C24A C21 C23A -158.4(6) . . . . ?
F7 C24A C21 O1 -36.8(8) . . . . ?
F8A C24A C21 C22A -42.7(8) . . . . ?
F8A C24A C21 C23A 76.3(8) . . . . ?
F8A C24A C21 O1 -162.1(6) . . . . ?
F4 C23A C21 C22A -163.9(6) . . . . ?
F4 C23A C21 C24A 77.0(6) . . . . ?
F4 C23A C21 O1 -44.8(7) . . . . ?
F5 C23A C21 C22A 75.5(7) . . . . ?
F5 C23A C21 C24A -43.6(7) . . . . ?
F5 C23A C21 O1 -165.3(5) . . . . ?
F6A C23A C21 C22A -47.6(8) . . . . ?
F6A C23A C21 C24A -166.6(6) . . . . ?
F6A C23A C21 O1 71.6(7) . . . . ?
O1 Al1 O3 C29 -154.0(5) . . . . ?
O1 Al1 O2 C25 -36.7(7) . . . . ?
O1 Al1 O4 C33 -75.9(6) . . . . ?
O1 C21 C24B F7 55.3(13) . . . . ?
O1 C21 C24B F8B -73.2(15) . . . . ?
O1 C21 C24B F9B 165.1(18) . . . . ?
O1 C21 C23B F4 30.1(13) . . . . ?
O1 C21 C23B F5 147.7(8) . . . . ?
O1 C21 C23B F6B -83.5(15) . . . . ?
O1 C21 C22B F1 160.5(9) . . . . ?
O1 C21 C22B F3B -82.7(12) . . . . ?
O1 C21 C22B F2B 34.8(19) . . . . ?
C24B C21 C23B F4 150.9(10) . . . . ?
C24B C21 C23B F5 -91.5(13) . . . . ?
C24B C21 C23B F6B 37.2(16) . . . . ?
C24B C21 C22B F1 52.6(13) . . . . ?
C24B C21 C22B F3B 169.4(12) . . . . ?
C24B C21 C22B F2B -73.1(19) . . . . ?
C23B C21 C24B F7 -72.2(14) . . . . ?
C23B C21 C24B F8B 159.3(15) . . . . ?
C23B C21 C24B F9B 38(2) . . . . ?
C23B C21 C22B F1 -69.9(14) . . . . ?
C23B C21 C22B F3B 46.9(14) . . . . ?
C23B C21 C22B F2B 164.4(17) . . . . ?
C22B C21 C24B F7 164.2(12) . . . . ?
C22B C21 C24B F8B 35.7(17) . . . . ?
C22B C21 C24B F9B -86(2) . . . . ?
C22B C21 C23B F4 -93.8(11) . . . . ?
C22B C21 C23B F5 23.8(15) . . . . ?
C22B C21 C23B F6B 152.5(15) . . . . ?
C34A C33 C36A F36A 41.5(8) . . . . ?
C34A C33 C36A F34A -73.9(9) . . . . ?
C34A C33 C36A F35A 164.5(8) . . . . ?
F30A C34A C33 C35A 45.4(8) . . . . ?
F30A C34A C33 O4 -73.8(7) . . . . ?
F30A C34A C33 C36A 161.7(6) . . . . ?
F28 C34A C33 C35A -72.5(9) . . . . ?
F28 C34A C33 O4 168.3(7) . . . . ?
F28 C34A C33 C36A 43.8(10) . . . . ?
F29A C34A C33 C35A 165.8(8) . . . . ?
F29A C34A C33 O4 46.6(9) . . . . ?
F29A C34A C33 C36A -77.9(9) . . . . ?
C35A C33 C36A F36A 159.9(7) . . . . ?
C35A C33 C36A F34A 44.5(9) . . . . ?
C35A C33 C36A F35A -77.0(10) . . . . ?
F32A C35A C33 C34A 162.7(7) . . . . ?
F32A C35A C33 O4 -77.0(8) . . . . ?
F32A C35A C33 C36A 42.9(9) . . . . ?
F33A C35A C33 C34A 39.9(10) . . . . ?
F33A C35A C33 O4 160.2(7) . . . . ?
F33A C35A C33 C36A -79.8(9) . . . . ?
F31A C35A C33 C34A -71.7(9) . . . . ?
F31A C35A C33 O4 48.5(9) . . . . ?
F31A C35A C33 C36A 168.5(7) . . . . ?
O4 Al1 O3 C29 -31.4(6) . . . . ?
O4 Al1 O2 C25 -159.0(6) . . . . ?
O4 Al1 O1 C21 -82.5(6) . . . . ?
O4 C33 C34B F28 -170.8(9) . . . . ?
O4 C33 C34B F30B 78.1(12) . . . . ?
O4 C33 C34B F29B -51.8(13) . . . . ?
O4 C33 C36B F35B 77.9(13) . . . . ?
O4 C33 C36B F36B -41.4(15) . . . . ?
O4 C33 C36B F34B -163.3(12) . . . . ?
O4 C33 C35B F32B -40.1(18) . . . . ?
O4 C33 C35B F33B -162.2(16) . . . . ?
O4 C33 C35B F31B 80.6(14) . . . . ?
O4 C33 C36A F36A -82.2(7) . . . . ?
O4 C33 C36A F34A 162.4(7) . . . . ?
O4 C33 C36A F35A 40.8(10) . . . . ?
C34B C33 C36B F35B -166.7(13) . . . . ?
C34B C33 C36B F36B 73.9(15) . . . . ?
C34B C33 C36B F34B -47.9(16) . . . . ?
C34B C33 C35B F32B -163.2(14) . . . . ?
C34B C33 C35B F33B 75(2) . . . . ?
C34B C33 C35B F31B -42.5(17) . . . . ?
C36B C33 C34B F28 72.5(13) . . . . ?
C36B C33 C34B F30B -38.6(14) . . . . ?
C36B C33 C34B F29B -168.6(12) . . . . ?
C36B C33 C35B F32B 81.5(18) . . . . ?
C36B C33 C35B F33B -41(2) . . . . ?
C36B C33 C35B F31B -157.8(13) . . . . ?
C35B C33 C34B F28 -46.7(16) . . . . ?
C35B C33 C34B F30B -157.7(14) . . . . ?
C35B C33 C34B F29B 72.3(16) . . . . ?
C35B C33 C36B F35B -43.6(17) . . . . ?
C35B C33 C36B F36B -163.0(14) . . . . ?
C35B C33 C36B F34B 75.2(17) . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cr752
_database_code_depnum_ccdc_archive 'CCDC 2083558'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-03-02
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H26 Fe P5 Si, B C24 F20'
_chemical_formula_sum            'C46 H26 B F20 Fe P5 Si'
_chemical_formula_weight         1208.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0141(2)
_cell_length_b                   14.79290(10)
_cell_length_c                   20.3007(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.070(2)
_cell_angle_gamma                90
_cell_volume                     4700.82(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19875
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      72.9960
_cell_measurement_theta_min      2.8190
_shelx_estimated_absorpt_T_max   0.771
_shelx_estimated_absorpt_T_min   0.378
_exptl_absorpt_coefficient_mu    5.490
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.435
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1003
0 1 0 0.1198
2 0 -1 0.0354
-2 0 1 0.0354
-1 0 0 0.0213
1 0 0 0.0254
2 0 1 0.0326
-2 0 -1 0.0349
-1 0 -2 0.0525
1 0 2 0.0507
-1 2 0 0.1120
0 0 -1 0.0634
1 0 -2 0.0648

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33445
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.459
_diffrn_reflns_theta_min         2.823
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00 121.00   0.50    1.00    --   75.28  15.00  60.00  144
  2  ω     65.00 110.00   0.50    1.00    --   62.52  25.00 -10.00   90
  3  ω     73.00 108.00   0.50    1.00    --   75.28  25.00 -10.00   70
  4  ω     39.00 113.00   0.50    1.00    --   75.56   0.00 -30.00  148
  5  ω     25.00  98.00   0.50    1.00    --   62.52   0.00 -90.00  146
  6  ω     34.00  96.00   0.50    1.00    --   62.52   0.00-180.00  124
  7  ω     15.00  41.00   0.50    1.00    --   62.52 -25.00-174.00   52
  8  ω     35.00  71.00   0.50    1.00    --   62.52 -95.00-120.00   72
  9  ω     23.00  89.00   0.50    1.00    --   62.52-125.00-150.00  132
 10  ω     58.00  84.00   0.50    1.00    --   75.56 -95.00 -90.00   52
 11  ω     43.00  82.00   0.50    1.00    --   75.56 -95.00 -30.00   78
 12  ω     39.00  84.00   0.50    1.00    --   75.28 -95.00   0.00   90
 13  ω     37.00 104.00   0.50    1.00    --   75.28-125.00  90.00  134
 14  ω     38.00  82.00   0.50    1.00    --   75.56 -95.00  90.00   88
 15  ω    -99.00 -26.00   0.50    1.00    --  -70.22 125.00  60.00  146
 16  ω    -94.00 -68.00   0.50    1.00    --  -70.22 -25.00-174.00   52
 17  ω   -111.00 -86.00   0.50    1.00    --  -63.96 -25.00-174.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8217
_reflns_number_total             9127
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         9127
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.089
_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)+(0.0637P)²+1.5238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1029
_refine_special_details          ?
_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
 C22B-C17 \\sim C22A-C17 \\sim C16-C21B \\sim C21A-C16
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C17 \\sim C22B \\sim C22A \\sim C16 \\sim C21B \\sim C21A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
4. Others
 Fixed Sof: C21A(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C22B(0.5) H22A(0.5)
 H22B(0.5) H22C(0.5) C21B(0.5) H21D(0.5) H21E(0.5) H21F(0.5) C22A(0.5)
 H22D(0.5) H22E(0.5) H22F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C5(H5), C3(H3), C4(H4), C8(H8), C12(H12), C9(H9), C11(H11),
 C10(H10)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C21A(H21A,H21B,
 H21C), C22B(H22A,H22B,H22C), C21B(H21D,H21E,H21F), C22A(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33629(2) 0.70684(2) 0.80867(2) 0.02153(9) Uani 1 1 d . . . . .
P5 P 0.28279(4) 0.57076(4) 0.83487(3) 0.02742(12) Uani 1 1 d . . . . .
P3 P 0.42445(4) 0.73763(4) 0.92974(3) 0.02952(13) Uani 1 1 d . . . . .
P4 P 0.41175(4) 0.59963(4) 0.90012(3) 0.02809(13) Uani 1 1 d . . . . .
P2 P 0.30376(4) 0.80147(4) 0.88841(3) 0.03065(13) Uani 1 1 d . . . . .
P1 P 0.22187(3) 0.69186(4) 0.84196(3) 0.02793(13) Uani 1 1 d . . . . .
Si1 Si 0.07662(4) 0.71156(4) 0.78219(3) 0.03108(14) Uani 1 1 d . . . . .
F20 F 0.63172(8) 0.69891(8) 0.50247(6) 0.0309(3) Uani 1 1 d . . . . .
F15 F 0.78910(8) 0.89018(8) 0.75911(6) 0.0296(3) Uani 1 1 d . . . . .
F1 F 0.87209(8) 0.77685(8) 0.69444(6) 0.0293(3) Uani 1 1 d . . . . .
F5 F 0.60027(7) 0.87997(8) 0.53381(6) 0.0288(3) Uani 1 1 d . . . . .
F6 F 0.60598(8) 0.89644(8) 0.67383(6) 0.0305(3) Uani 1 1 d . . . . .
F4 F 0.67514(9) 0.99784(8) 0.48095(6) 0.0330(3) Uani 1 1 d . . . . .
F16 F 0.81678(9) 0.58322(9) 0.72777(7) 0.0351(3) Uani 1 1 d . . . . .
F10 F 0.55085(9) 0.59632(8) 0.58677(7) 0.0368(3) Uani 1 1 d . . . . .
F11 F 0.66483(9) 0.59999(8) 0.73943(7) 0.0362(3) Uani 1 1 d . . . . .
F17 F 0.85589(8) 0.44765(9) 0.66281(7) 0.0374(3) Uani 1 1 d . . . . .
F14 F 0.83241(9) 0.88559(9) 0.89880(7) 0.0383(3) Uani 1 1 d . . . . .
F2 F 0.94595(8) 0.89409(9) 0.63674(7) 0.0370(3) Uani 1 1 d . . . . .
F19 F 0.67832(9) 0.56575(9) 0.43798(7) 0.0369(3) Uani 1 1 d . . . . .
F18 F 0.79127(9) 0.43667(9) 0.51718(8) 0.0386(3) Uani 1 1 d . . . . .
F3 F 0.84865(9) 1.00559(9) 0.52809(8) 0.0412(3) Uani 1 1 d . . . . .
F7 F 0.44004(9) 0.92127(10) 0.64032(8) 0.0419(3) Uani 1 1 d . . . . .
F13 F 0.79663(10) 0.73908(10) 0.96310(7) 0.0443(4) Uani 1 1 d . . . . .
F9 F 0.38668(9) 0.62162(11) 0.55582(7) 0.0458(4) Uani 1 1 d . . . . .
F8 F 0.32678(9) 0.78449(12) 0.57765(8) 0.0472(4) Uani 1 1 d . . . . .
F12 F 0.71282(11) 0.59518(10) 0.88055(8) 0.0491(4) Uani 1 1 d . . . . .
C35 C 0.72862(13) 0.74237(14) 0.74081(10) 0.0239(4) Uani 1 1 d . . . . .
C40 C 0.76961(13) 0.81369(14) 0.78567(11) 0.0258(4) Uani 1 1 d . . . . .
C27 C 0.72389(14) 0.94204(14) 0.53290(10) 0.0255(4) Uani 1 1 d . . . . .
C24 C 0.81982(13) 0.83067(14) 0.64068(10) 0.0240(4) Uani 1 1 d . . . . .
C23 C 0.73178(13) 0.82192(13) 0.61865(10) 0.0221(4) Uani 1 1 d . . . . .
C28 C 0.68648(13) 0.88026(14) 0.56280(10) 0.0232(4) Uani 1 1 d . . . . .
C46 C 0.68909(13) 0.63864(14) 0.54485(11) 0.0262(4) Uani 1 1 d . . . . .
C36 C 0.70951(14) 0.67160(15) 0.77724(11) 0.0291(5) Uani 1 1 d . . . . .
C25 C 0.85999(13) 0.89070(14) 0.61231(11) 0.0268(4) Uani 1 1 d . . . . .
C29 C 0.58797(13) 0.74717(14) 0.62927(10) 0.0251(4) Uani 1 1 d . . . . .
C26 C 0.81124(15) 0.94724(14) 0.55722(11) 0.0287(4) Uani 1 1 d . . . . .
C30 C 0.55327(14) 0.82642(15) 0.64274(11) 0.0270(4) Uani 1 1 d . . . . .
C45 C 0.71148(14) 0.56990(15) 0.50982(11) 0.0289(4) Uani 1 1 d . . . . .
C42 C 0.77802(14) 0.58240(15) 0.65557(11) 0.0277(4) Uani 1 1 d . . . . .
C41 C 0.72036(13) 0.64918(14) 0.61896(11) 0.0251(4) Uani 1 1 d . . . . .
C44 C 0.76831(14) 0.50505(14) 0.54947(12) 0.0300(5) Uani 1 1 d . . . . .
C31 C 0.46781(14) 0.84106(16) 0.62660(11) 0.0315(5) Uani 1 1 d . . . . .
C43 C 0.80110(14) 0.51117(14) 0.62270(12) 0.0291(4) Uani 1 1 d . . . . .
C33 C 0.44178(15) 0.69012(17) 0.58500(11) 0.0343(5) Uani 1 1 d . . . . .
C34 C 0.52777(14) 0.67893(15) 0.60103(11) 0.0291(5) Uani 1 1 d . . . . .
C32 C 0.41069(14) 0.77223(19) 0.59619(12) 0.0359(5) Uani 1 1 d . . . . .
C39 C 0.79257(14) 0.81365(15) 0.85900(11) 0.0296(5) Uani 1 1 d . . . . .
C38 C 0.77422(16) 0.74023(17) 0.89183(11) 0.0330(5) Uani 1 1 d . . . . .
C13 C 0.29551(16) 0.68972(18) 0.69774(11) 0.0355(5) Uani 1 1 d . . . . .
C1 C 0.03966(14) 0.63104(16) 0.70603(12) 0.0317(5) Uani 1 1 d . . . . .
C6 C 0.05710(14) 0.53840(16) 0.71601(12) 0.0337(5) Uani 1 1 d . . . . .
H6 H 0.087125 0.515705 0.763026 0.040 Uiso 1 1 calc R U . . .
C2 C -0.00478(15) 0.66256(17) 0.63604(12) 0.0349(5) Uani 1 1 d . . . . .
H2 H -0.017404 0.725130 0.627879 0.042 Uiso 1 1 calc R U . . .
C37 C 0.73204(16) 0.66792(16) 0.84989(12) 0.0343(5) Uani 1 1 d . . . . .
C5 C 0.03154(15) 0.47980(17) 0.65903(13) 0.0374(5) Uani 1 1 d . . . . .
H5 H 0.043766 0.417116 0.666845 0.045 Uiso 1 1 calc R U . . .
C3 C -0.03047(15) 0.60310(18) 0.57862(12) 0.0386(6) Uani 1 1 d . . . . .
H3 H -0.060724 0.625037 0.531397 0.046 Uiso 1 1 calc R U . . .
C7 C 0.03898(15) 0.69089(18) 0.85559(13) 0.0360(5) Uani 1 1 d . . . . .
C4 C -0.01214(16) 0.51202(18) 0.58998(13) 0.0398(6) Uani 1 1 d . . . . .
H4 H -0.029425 0.471454 0.550562 0.048 Uiso 1 1 calc R U . . .
C17 C 0.29221(18) 0.78226(19) 0.71435(13) 0.0431(6) Uani 1 1 d D U . . .
C8 C -0.01359(17) 0.6178(2) 0.85428(15) 0.0449(6) Uani 1 1 d . . . . .
H8 H -0.032395 0.578116 0.814298 0.054 Uiso 1 1 calc R U . . .
C12 C 0.06601(18) 0.7486(2) 0.91498(14) 0.0462(6) Uani 1 1 d . . . . .
H12 H 0.101591 0.798781 0.916762 0.055 Uiso 1 1 calc R U . . .
B1 B 0.69236(15) 0.73987(16) 0.65230(12) 0.0247(5) Uani 1 1 d . . . . .
C9 C -0.03870(19) 0.6025(2) 0.91055(17) 0.0557(8) Uani 1 1 d . . . . .
H9 H -0.074865 0.552870 0.908982 0.067 Uiso 1 1 calc R U . . .
C11 C 0.0410(2) 0.7326(2) 0.97116(16) 0.0576(8) Uani 1 1 d . . . . .
H11 H 0.059647 0.772037 1.011305 0.069 Uiso 1 1 calc R U . . .
C10 C -0.0105(2) 0.6603(3) 0.96942(17) 0.0609(8) Uani 1 1 d . . . . .
H10 H -0.026910 0.649688 1.008432 0.073 Uiso 1 1 calc R U . . .
C20 C 0.52597(19) 0.7340(3) 0.81008(17) 0.0732(11) Uani 1 1 d . . . . .
H20A H 0.542066 0.776490 0.850233 0.110 Uiso 1 1 calc R U . . .
H20B H 0.553661 0.751643 0.777840 0.110 Uiso 1 1 calc R U . . .
H20C H 0.544327 0.672890 0.828341 0.110 Uiso 1 1 calc R U . . .
H1 H 0.0790(16) 0.7847(16) 0.7574(14) 0.029(6) Uiso 1 1 d . . . . .
C14 C 0.38121(16) 0.66013(15) 0.73234(12) 0.0319(5) Uani 1 1 d . . . . .
C15 C 0.43129(15) 0.73526(18) 0.77019(12) 0.0357(5) Uani 1 1 d . . . . .
C16 C 0.3759(2) 0.81049(16) 0.75884(14) 0.0418(6) Uani 1 1 d D U . . .
C19 C 0.4140(3) 0.5679(2) 0.72666(17) 0.0666(11) Uani 1 1 d . . . . .
H19A H 0.463004 0.553733 0.770989 0.100 Uiso 1 1 calc R U . . .
H19B H 0.431846 0.566361 0.686241 0.100 Uiso 1 1 calc R U . . .
H19C H 0.368777 0.523239 0.719026 0.100 Uiso 1 1 calc R U . . .
C18 C 0.2230(2) 0.6335(3) 0.64847(14) 0.0750(12) Uani 1 1 d . . . . .
H18A H 0.228800 0.571471 0.666629 0.112 Uiso 1 1 calc R U . . .
H18B H 0.224018 0.633429 0.600542 0.112 Uiso 1 1 calc R U . . .
H18C H 0.168747 0.659014 0.646033 0.112 Uiso 1 1 calc R U . . .
C21A C 0.4170(13) 0.9002(11) 0.7965(9) 0.079(6) Uani 0.5 1 d D U P A 1
H21A H 0.376411 0.932618 0.811377 0.119 Uiso 0.5 1 calc R U P A 1
H21B H 0.431620 0.937909 0.763272 0.119 Uiso 0.5 1 calc R U P A 1
H21C H 0.468892 0.886688 0.838722 0.119 Uiso 0.5 1 calc R U P A 1
C22B C 0.2051(9) 0.8273(8) 0.6796(9) 0.056(3) Uani 0.5 1 d D U P B 2
H22A H 0.160201 0.781239 0.667077 0.085 Uiso 0.5 1 calc R U P B 2
H22B H 0.201471 0.859174 0.636172 0.085 Uiso 0.5 1 calc R U P B 2
H22C H 0.197482 0.870607 0.713192 0.085 Uiso 0.5 1 calc R U P B 2
C21B C 0.3897(12) 0.9075(9) 0.7783(8) 0.062(4) Uani 0.5 1 d D U P A 2
H21D H 0.338350 0.932503 0.782154 0.093 Uiso 0.5 1 calc R U P A 2
H21E H 0.401545 0.940246 0.741199 0.093 Uiso 0.5 1 calc R U P A 2
H21F H 0.438333 0.913863 0.824275 0.093 Uiso 0.5 1 calc R U P A 2
C22A C 0.2263(10) 0.8589(8) 0.6903(9) 0.061(4) Uani 0.5 1 d D U P B 1
H22D H 0.169186 0.834271 0.679558 0.092 Uiso 0.5 1 calc R U P B 1
H22E H 0.227833 0.887573 0.647235 0.092 Uiso 0.5 1 calc R U P B 1
H22F H 0.239931 0.903893 0.728577 0.092 Uiso 0.5 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P5 2.3544(6) . ?
Fe1 P3 2.3682(6) . ?
Fe1 P4 2.3963(6) . ?
Fe1 P2 2.3639(6) . ?
Fe1 P1 2.3080(6) . ?
Fe1 C13 2.096(2) . ?
Fe1 C17 2.085(2) . ?
Fe1 C14 2.096(2) . ?
Fe1 C15 2.095(2) . ?
Fe1 C16 2.088(2) . ?
P5 P4 2.1151(8) . ?
P5 P1 2.1027(8) . ?
P3 P4 2.1150(8) . ?
P3 P2 2.1124(8) . ?
P2 P1 2.1047(8) . ?
P1 Si1 2.3053(8) . ?
Si1 C1 1.855(2) . ?
Si1 C7 1.863(3) . ?
Si1 H1 1.20(2) . ?
F20 C46 1.353(2) . ?
F15 C40 1.349(2) . ?
F1 C24 1.362(2) . ?
F5 C28 1.350(2) . ?
F6 C30 1.354(2) . ?
F4 C27 1.340(2) . ?
F16 C42 1.351(2) . ?
F10 C34 1.349(3) . ?
F11 C36 1.353(3) . ?
F17 C43 1.349(2) . ?
F14 C39 1.347(3) . ?
F2 C25 1.349(2) . ?
F19 C45 1.343(2) . ?
F18 C44 1.344(2) . ?
F3 C26 1.340(2) . ?
F7 C31 1.346(3) . ?
F13 C38 1.344(2) . ?
F9 C33 1.350(3) . ?
F8 C32 1.339(3) . ?
F12 C37 1.346(3) . ?
C35 C40 1.390(3) . ?
C35 C36 1.392(3) . ?
C35 B1 1.656(3) . ?
C40 C39 1.383(3) . ?
C27 C28 1.383(3) . ?
C27 C26 1.372(3) . ?
C24 C23 1.391(3) . ?
C24 C25 1.377(3) . ?
C23 C28 1.393(3) . ?
C23 B1 1.658(3) . ?
C46 C45 1.377(3) . ?
C46 C41 1.394(3) . ?
C36 C37 1.372(3) . ?
C25 C26 1.383(3) . ?
C29 C30 1.387(3) . ?
C29 C34 1.392(3) . ?
C29 B1 1.653(3) . ?
C30 C31 1.377(3) . ?
C45 C44 1.376(3) . ?
C42 C41 1.385(3) . ?
C42 C43 1.384(3) . ?
C41 B1 1.655(3) . ?
C44 C43 1.371(3) . ?
C31 C32 1.376(4) . ?
C33 C34 1.379(3) . ?
C33 C32 1.379(4) . ?
C39 C38 1.373(3) . ?
C38 C37 1.380(3) . ?
C13 C17 1.416(4) . ?
C13 C14 1.417(3) . ?
C13 C18 1.499(4) . ?
C1 C6 1.400(3) . ?
C1 C2 1.402(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.373(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C7 C8 1.397(4) . ?
C7 C12 1.399(4) . ?
C4 H4 0.9500 . ?
C17 C16 1.417(4) . ?
C17 C22B 1.523(15) . ?
C17 C22A 1.533(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.375(5) . ?
C10 H10 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C15 1.493(4) . ?
C14 C15 1.428(3) . ?
C14 C19 1.495(3) . ?
C15 C16 1.418(4) . ?
C16 C21A 1.555(16) . ?
C16 C21B 1.482(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?

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
P5 Fe1 P3 94.23(2) . . ?
P5 Fe1 P4 52.87(2) . . ?
P5 Fe1 P2 97.85(2) . . ?
P3 Fe1 P4 52.70(2) . . ?
P2 Fe1 P3 53.03(2) . . ?
P2 Fe1 P4 93.41(2) . . ?
P1 Fe1 P5 53.60(2) . . ?
P1 Fe1 P3 88.77(2) . . ?
P1 Fe1 P4 88.11(2) . . ?
P1 Fe1 P2 53.54(2) . . ?
C13 Fe1 P5 98.33(7) . . ?
C13 Fe1 P3 161.22(7) . . ?
C13 Fe1 P4 127.14(8) . . ?
C13 Fe1 P2 137.69(8) . . ?
C13 Fe1 P1 109.93(7) . . ?
C17 Fe1 P5 129.28(9) . . ?
C17 Fe1 P3 134.73(9) . . ?
C17 Fe1 P4 162.99(7) . . ?
C17 Fe1 P2 102.45(7) . . ?
C17 Fe1 P1 106.21(8) . . ?
C17 Fe1 C13 39.59(10) . . ?
C17 Fe1 C14 66.52(9) . . ?
C17 Fe1 C15 66.59(10) . . ?
C17 Fe1 C16 39.70(12) . . ?
C14 Fe1 P5 99.81(7) . . ?
C14 Fe1 P3 124.38(7) . . ?
C14 Fe1 P4 96.59(6) . . ?
C14 Fe1 P2 162.32(7) . . ?
C14 Fe1 P1 141.15(7) . . ?
C14 Fe1 C13 39.53(10) . . ?
C15 Fe1 P5 132.76(8) . . ?
C15 Fe1 P3 94.64(7) . . ?
C15 Fe1 P4 99.46(7) . . ?
C15 Fe1 P2 123.94(7) . . ?
C15 Fe1 P1 172.30(7) . . ?
C15 Fe1 C13 66.58(9) . . ?
C15 Fe1 C14 39.84(10) . . ?
C16 Fe1 P5 164.52(7) . . ?
C16 Fe1 P3 99.68(8) . . ?
C16 Fe1 P4 133.21(9) . . ?
C16 Fe1 P2 95.94(7) . . ?
C16 Fe1 P1 132.95(8) . . ?
C16 Fe1 C13 66.55(10) . . ?
C16 Fe1 C14 66.65(9) . . ?
C16 Fe1 C15 39.62(11) . . ?
P4 P5 Fe1 64.58(2) . . ?
P1 P5 Fe1 62.07(2) . . ?
P1 P5 P4 101.73(3) . . ?
P4 P3 Fe1 64.33(2) . . ?
P2 P3 Fe1 63.38(2) . . ?
P2 P3 P4 110.09(3) . . ?
P5 P4 Fe1 62.55(2) . . ?
P5 P4 P3 109.77(3) . . ?
P3 P4 Fe1 62.97(2) . . ?
P3 P2 Fe1 63.59(2) . . ?
P1 P2 Fe1 61.87(2) . . ?
P1 P2 P3 101.73(3) . . ?
P5 P1 Fe1 64.33(2) . . ?
P5 P1 P2 115.43(3) . . ?
P5 P1 Si1 121.82(3) . . ?
P2 P1 Fe1 64.59(2) . . ?
P2 P1 Si1 121.56(3) . . ?
Si1 P1 Fe1 133.39(3) . . ?
P1 Si1 H1 97.4(12) . . ?
C1 Si1 P1 107.51(8) . . ?
C1 Si1 C7 116.78(11) . . ?
C1 Si1 H1 106.5(12) . . ?
C7 Si1 P1 101.06(8) . . ?
C7 Si1 H1 124.2(12) . . ?
C40 C35 C36 112.62(19) . . ?
C40 C35 B1 127.30(18) . . ?
C36 C35 B1 119.64(18) . . ?
F15 C40 C35 120.89(18) . . ?
F15 C40 C39 114.87(18) . . ?
C39 C40 C35 124.2(2) . . ?
F4 C27 C28 120.21(19) . . ?
F4 C27 C26 119.84(19) . . ?
C26 C27 C28 119.94(19) . . ?
F1 C24 C23 119.07(18) . . ?
F1 C24 C25 115.90(18) . . ?
C25 C24 C23 125.03(19) . . ?
C24 C23 C28 112.75(18) . . ?
C24 C23 B1 119.61(17) . . ?
C28 C23 B1 127.22(18) . . ?
F5 C28 C27 114.79(17) . . ?
F5 C28 C23 120.88(18) . . ?
C27 C28 C23 124.33(19) . . ?
F20 C46 C45 115.78(18) . . ?
F20 C46 C41 119.19(18) . . ?
C45 C46 C41 125.0(2) . . ?
F11 C36 C35 118.92(18) . . ?
F11 C36 C37 115.91(19) . . ?
C37 C36 C35 125.2(2) . . ?
F2 C25 C24 120.98(19) . . ?
F2 C25 C26 119.70(19) . . ?
C24 C25 C26 119.32(19) . . ?
C30 C29 C34 113.1(2) . . ?
C30 C29 B1 119.51(18) . . ?
C34 C29 B1 127.2(2) . . ?
F3 C26 C27 120.8(2) . . ?
F3 C26 C25 120.6(2) . . ?
C27 C26 C25 118.62(19) . . ?
F6 C30 C29 118.90(18) . . ?
F6 C30 C31 115.8(2) . . ?
C31 C30 C29 125.3(2) . . ?
F19 C45 C46 120.7(2) . . ?
F19 C45 C44 120.22(19) . . ?
C44 C45 C46 119.06(19) . . ?
F16 C42 C41 121.16(19) . . ?
F16 C42 C43 114.83(19) . . ?
C43 C42 C41 124.0(2) . . ?
C46 C41 B1 118.87(18) . . ?
C42 C41 C46 112.94(19) . . ?
C42 C41 B1 128.00(18) . . ?
F18 C44 C45 120.8(2) . . ?
F18 C44 C43 120.4(2) . . ?
C43 C44 C45 118.8(2) . . ?
F7 C31 C30 120.9(2) . . ?
F7 C31 C32 120.1(2) . . ?
C32 C31 C30 119.0(2) . . ?
F17 C43 C42 119.9(2) . . ?
F17 C43 C44 120.0(2) . . ?
C44 C43 C42 120.1(2) . . ?
F9 C33 C34 120.2(2) . . ?
F9 C33 C32 119.2(2) . . ?
C34 C33 C32 120.5(2) . . ?
F10 C34 C29 121.1(2) . . ?
F10 C34 C33 115.4(2) . . ?
C33 C34 C29 123.5(2) . . ?
F8 C32 C31 120.9(2) . . ?
F8 C32 C33 120.6(2) . . ?
C31 C32 C33 118.5(2) . . ?
F14 C39 C40 120.6(2) . . ?
F14 C39 C38 119.37(19) . . ?
C38 C39 C40 120.1(2) . . ?
F13 C38 C39 120.7(2) . . ?
F13 C38 C37 120.9(2) . . ?
C39 C38 C37 118.4(2) . . ?
C17 C13 Fe1 69.80(13) . . ?
C17 C13 C14 108.0(2) . . ?
C17 C13 C18 126.6(3) . . ?
C14 C13 Fe1 70.22(12) . . ?
C14 C13 C18 125.3(3) . . ?
C18 C13 Fe1 128.57(18) . . ?
C6 C1 Si1 121.63(17) . . ?
C6 C1 C2 118.1(2) . . ?
C2 C1 Si1 120.20(18) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 H6 119.4 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.7 . . ?
F12 C37 C36 120.8(2) . . ?
F12 C37 C38 119.7(2) . . ?
C36 C37 C38 119.4(2) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C8 C7 Si1 122.00(19) . . ?
C8 C7 C12 118.7(2) . . ?
C12 C7 Si1 119.3(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C13 C17 Fe1 70.61(13) . . ?
C13 C17 C16 108.2(2) . . ?
C13 C17 C22B 115.8(5) . . ?
C13 C17 C22A 137.0(6) . . ?
C16 C17 Fe1 70.27(14) . . ?
C16 C17 C22B 135.9(5) . . ?
C16 C17 C22A 114.3(6) . . ?
C22B C17 Fe1 126.4(6) . . ?
C22A C17 Fe1 130.1(7) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C35 B1 C23 113.07(17) . . ?
C29 B1 C35 101.98(16) . . ?
C29 B1 C23 113.50(17) . . ?
C29 B1 C41 112.76(17) . . ?
C41 B1 C35 114.68(17) . . ?
C41 B1 C23 101.38(16) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.7 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
C13 C14 Fe1 70.25(12) . . ?
C13 C14 C15 107.9(2) . . ?
C13 C14 C19 125.9(3) . . ?
C15 C14 Fe1 70.06(12) . . ?
C15 C14 C19 126.1(3) . . ?
C19 C14 Fe1 127.82(16) . . ?
C20 C15 Fe1 128.41(18) . . ?
C14 C15 Fe1 70.10(13) . . ?
C14 C15 C20 124.8(3) . . ?
C16 C15 Fe1 69.94(14) . . ?
C16 C15 C20 127.3(3) . . ?
C16 C15 C14 107.8(2) . . ?
C17 C16 Fe1 70.03(14) . . ?
C17 C16 C15 108.1(2) . . ?
C17 C16 C21A 135.3(8) . . ?
C17 C16 C21B 118.0(8) . . ?
C15 C16 Fe1 70.44(13) . . ?
C15 C16 C21A 116.6(8) . . ?
C15 C16 C21B 133.7(8) . . ?
C21A C16 Fe1 123.8(7) . . ?
C21B C16 Fe1 129.0(6) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C21A H21A 109.5 . . ?
C16 C21A H21B 109.5 . . ?
C16 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C17 C22B H22A 109.5 . . ?
C17 C22B H22B 109.5 . . ?
C17 C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C16 C21B H21D 109.5 . . ?
C16 C21B H21E 109.5 . . ?
C16 C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C17 C22A H22D 109.5 . . ?
C17 C22A H22E 109.5 . . ?
C17 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C13 C17 C16 60.47(16) . . . . ?
Fe1 C13 C17 C22B -122.0(7) . . . . ?
Fe1 C13 C17 C22A -128.5(10) . . . . ?
Fe1 C13 C14 C15 -60.21(15) . . . . ?
Fe1 C13 C14 C19 123.0(2) . . . . ?
Fe1 C17 C16 C15 60.44(16) . . . . ?
Fe1 C17 C16 C21A -118.4(11) . . . . ?
Fe1 C17 C16 C21B -124.4(7) . . . . ?
Fe1 C14 C15 C20 123.6(2) . . . . ?
Fe1 C14 C15 C16 -60.07(15) . . . . ?
Fe1 C15 C16 C17 -60.18(16) . . . . ?
Fe1 C15 C16 C21A 118.9(8) . . . . ?
Fe1 C15 C16 C21B 125.8(8) . . . . ?
P1 Si1 C1 C6 53.7(2) . . . . ?
P1 Si1 C1 C2 -124.37(18) . . . . ?
P1 Si1 C7 C8 -115.4(2) . . . . ?
P1 Si1 C7 C12 62.7(2) . . . . ?
Si1 C1 C6 C5 -178.13(18) . . . . ?
Si1 C1 C2 C3 178.15(18) . . . . ?
Si1 C7 C8 C9 178.1(2) . . . . ?
Si1 C7 C12 C11 -177.9(2) . . . . ?
F20 C46 C45 F19 1.1(3) . . . . ?
F20 C46 C45 C44 -178.77(19) . . . . ?
F20 C46 C41 C42 179.57(18) . . . . ?
F20 C46 C41 B1 -5.1(3) . . . . ?
F15 C40 C39 F14 -0.9(3) . . . . ?
F15 C40 C39 C38 178.5(2) . . . . ?
F1 C24 C23 C28 -179.22(17) . . . . ?
F1 C24 C23 B1 -6.1(3) . . . . ?
F1 C24 C25 F2 0.6(3) . . . . ?
F1 C24 C25 C26 179.59(18) . . . . ?
F6 C30 C31 F7 1.1(3) . . . . ?
F6 C30 C31 C32 -178.74(18) . . . . ?
F4 C27 C28 F5 2.2(3) . . . . ?
F4 C27 C28 C23 -177.58(18) . . . . ?
F4 C27 C26 F3 -2.1(3) . . . . ?
F4 C27 C26 C25 178.11(18) . . . . ?
F16 C42 C41 C46 178.07(19) . . . . ?
F16 C42 C41 B1 3.2(3) . . . . ?
F16 C42 C43 F17 2.4(3) . . . . ?
F16 C42 C43 C44 -177.62(19) . . . . ?
F11 C36 C37 F12 2.4(3) . . . . ?
F11 C36 C37 C38 -177.0(2) . . . . ?
F14 C39 C38 F13 -0.9(3) . . . . ?
F14 C39 C38 C37 178.9(2) . . . . ?
F2 C25 C26 F3 -0.2(3) . . . . ?
F2 C25 C26 C27 179.50(19) . . . . ?
F19 C45 C44 F18 -0.2(3) . . . . ?
F19 C45 C44 C43 179.95(19) . . . . ?
F18 C44 C43 F17 -0.9(3) . . . . ?
F18 C44 C43 C42 179.17(19) . . . . ?
F7 C31 C32 F8 2.2(3) . . . . ?
F7 C31 C32 C33 -177.97(18) . . . . ?
F13 C38 C37 F12 0.1(4) . . . . ?
F13 C38 C37 C36 179.5(2) . . . . ?
F9 C33 C34 F10 -1.2(3) . . . . ?
F9 C33 C34 C29 178.13(18) . . . . ?
F9 C33 C32 F8 -0.7(3) . . . . ?
F9 C33 C32 C31 179.40(19) . . . . ?
C35 C40 C39 F14 179.8(2) . . . . ?
C35 C40 C39 C38 -0.7(4) . . . . ?
C35 C36 C37 F12 -178.0(2) . . . . ?
C35 C36 C37 C38 2.6(4) . . . . ?
C40 C35 C36 F11 175.99(19) . . . . ?
C40 C35 C36 C37 -3.6(3) . . . . ?
C40 C35 B1 C23 16.0(3) . . . . ?
C40 C35 B1 C29 -106.2(2) . . . . ?
C40 C35 B1 C41 131.6(2) . . . . ?
C40 C39 C38 F13 179.6(2) . . . . ?
C40 C39 C38 C37 -0.6(4) . . . . ?
C24 C23 C28 F5 178.88(17) . . . . ?
C24 C23 C28 C27 -1.4(3) . . . . ?
C24 C23 B1 C35 56.6(2) . . . . ?
C24 C23 B1 C29 172.10(17) . . . . ?
C24 C23 B1 C41 -66.7(2) . . . . ?
C24 C25 C26 F3 -179.25(19) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C23 C24 C25 F2 -179.56(19) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C28 C27 C26 F3 178.85(19) . . . . ?
C28 C27 C26 C25 -0.9(3) . . . . ?
C28 C23 B1 C35 -131.4(2) . . . . ?
C28 C23 B1 C29 -15.9(3) . . . . ?
C28 C23 B1 C41 105.3(2) . . . . ?
C46 C45 C44 F18 179.61(19) . . . . ?
C46 C45 C44 C43 -0.2(3) . . . . ?
C46 C41 B1 C35 176.60(18) . . . . ?
C46 C41 B1 C23 -61.2(2) . . . . ?
C46 C41 B1 C29 60.5(2) . . . . ?
C36 C35 C40 F15 -176.55(18) . . . . ?
C36 C35 C40 C39 2.6(3) . . . . ?
C36 C35 B1 C23 -172.21(19) . . . . ?
C36 C35 B1 C29 65.5(2) . . . . ?
C36 C35 B1 C41 -56.6(3) . . . . ?
C25 C24 C23 C28 0.9(3) . . . . ?
C25 C24 C23 B1 174.08(19) . . . . ?
C29 C30 C31 F7 -178.47(19) . . . . ?
C29 C30 C31 C32 1.7(3) . . . . ?
C26 C27 C28 F5 -178.81(18) . . . . ?
C26 C27 C28 C23 1.4(3) . . . . ?
C30 C29 C34 F10 -177.94(18) . . . . ?
C30 C29 C34 C33 2.8(3) . . . . ?
C30 C29 B1 C35 67.3(2) . . . . ?
C30 C29 B1 C23 -54.6(2) . . . . ?
C30 C29 B1 C41 -169.21(18) . . . . ?
C30 C31 C32 F8 -177.95(19) . . . . ?
C30 C31 C32 C33 1.9(3) . . . . ?
C45 C46 C41 C42 0.2(3) . . . . ?
C45 C46 C41 B1 175.5(2) . . . . ?
C45 C44 C43 F17 178.95(19) . . . . ?
C45 C44 C43 C42 -1.0(3) . . . . ?
C42 C41 B1 C35 -8.8(3) . . . . ?
C42 C41 B1 C23 113.3(2) . . . . ?
C42 C41 B1 C29 -125.0(2) . . . . ?
C41 C46 C45 F19 -179.52(19) . . . . ?
C41 C46 C45 C44 0.7(3) . . . . ?
C41 C42 C43 F17 -178.00(19) . . . . ?
C41 C42 C43 C44 1.9(3) . . . . ?
C43 C42 C41 C46 -1.5(3) . . . . ?
C43 C42 C41 B1 -176.3(2) . . . . ?
C34 C29 C30 F6 176.53(17) . . . . ?
C34 C29 C30 C31 -3.9(3) . . . . ?
C34 C29 B1 C35 -107.9(2) . . . . ?
C34 C29 B1 C23 130.2(2) . . . . ?
C34 C29 B1 C41 15.6(3) . . . . ?
C34 C33 C32 F8 176.95(19) . . . . ?
C34 C33 C32 C31 -2.9(3) . . . . ?
C32 C33 C34 F10 -178.86(18) . . . . ?
C32 C33 C34 C29 0.5(3) . . . . ?
C39 C38 C37 F12 -179.7(2) . . . . ?
C39 C38 C37 C36 -0.3(4) . . . . ?
C13 C17 C16 Fe1 -60.69(16) . . . . ?
C13 C17 C16 C15 -0.2(3) . . . . ?
C13 C17 C16 C21A -179.0(10) . . . . ?
C13 C17 C16 C21B 174.9(7) . . . . ?
C13 C14 C15 Fe1 60.33(15) . . . . ?
C13 C14 C15 C20 -176.1(2) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C1 Si1 C7 C8 0.8(3) . . . . ?
C1 Si1 C7 C12 178.9(2) . . . . ?
C1 C6 C5 C4 0.2(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
C6 C5 C4 C3 -0.5(4) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C7 Si1 C1 C6 -58.9(2) . . . . ?
C7 Si1 C1 C2 123.01(19) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C7 C12 C11 C10 0.0(5) . . . . ?
C17 C13 C14 Fe1 59.80(15) . . . . ?
C17 C13 C14 C15 -0.4(2) . . . . ?
C17 C13 C14 C19 -177.2(2) . . . . ?
C8 C7 C12 C11 0.3(4) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
C12 C11 C10 C9 -0.5(5) . . . . ?
B1 C35 C40 F15 -4.3(3) . . . . ?
B1 C35 C40 C39 174.9(2) . . . . ?
B1 C35 C36 F11 3.1(3) . . . . ?
B1 C35 C36 C37 -176.6(2) . . . . ?
B1 C23 C28 F5 6.4(3) . . . . ?
B1 C23 C28 C27 -173.87(19) . . . . ?
B1 C29 C30 F6 0.7(3) . . . . ?
B1 C29 C30 C31 -179.68(19) . . . . ?
B1 C29 C34 F10 -2.5(3) . . . . ?
B1 C29 C34 C33 178.2(2) . . . . ?
C20 C15 C16 Fe1 -123.6(2) . . . . ?
C20 C15 C16 C17 176.2(2) . . . . ?
C20 C15 C16 C21A -4.7(9) . . . . ?
C20 C15 C16 C21B 2.2(9) . . . . ?
C14 C13 C17 Fe1 -60.07(15) . . . . ?
C14 C13 C17 C16 0.4(3) . . . . ?
C14 C13 C17 C22B 178.0(7) . . . . ?
C14 C13 C17 C22A 171.4(10) . . . . ?
C14 C15 C16 Fe1 60.17(15) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C14 C15 C16 C21A 179.0(8) . . . . ?
C14 C15 C16 C21B -174.1(8) . . . . ?
C19 C14 C15 Fe1 -122.9(2) . . . . ?
C19 C14 C15 C20 0.7(4) . . . . ?
C19 C14 C15 C16 177.1(2) . . . . ?
C18 C13 C17 Fe1 123.7(2) . . . . ?
C18 C13 C17 C16 -175.9(2) . . . . ?
C18 C13 C17 C22B 1.7(7) . . . . ?
C18 C13 C17 C22A -4.9(11) . . . . ?
C18 C13 C14 Fe1 -123.9(2) . . . . ?
C18 C13 C14 C15 175.9(2) . . . . ?
C18 C13 C14 C19 -0.9(4) . . . . ?
C22B C17 C16 Fe1 122.5(9) . . . . ?
C22B C17 C16 C15 -177.1(9) . . . . ?
C22B C17 C16 C21B -2.0(12) . . . . ?
C22A C17 C16 Fe1 126.0(8) . . . . ?
C22A C17 C16 C15 -173.5(8) . . . . ?
C22A C17 C16 C21A 7.7(13) . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cr379_cua
_database_code_depnum_ccdc_archive 'CCDC 2083560'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-03-19
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C17 H27 I Sb), 2(C10 H15 Fe P5), 2(Al C16 F36 O4), 0.5[C6H14], 0.5[C6H14]'
_chemical_formula_sum            'C92 H98 Al2 F72 Fe2 I2 O8 P10 Sb2'
_chemical_formula_weight         3672.36
_chemical_melting_point          ?
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'
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'
I I -0.3257 6.8362 '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'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   21.0539(2)
_cell_length_b                   16.5834(2)
_cell_length_c                   38.0631(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.2010(10)
_cell_angle_gamma                90
_cell_volume                     13279.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17655
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      71.1720
_cell_measurement_theta_min      4.1850
_shelx_estimated_absorpt_T_max   0.456
_shelx_estimated_absorpt_T_min   0.066
_exptl_absorpt_coefficient_mu    11.213
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.070
_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_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             7192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 10 6 0.0415
1 -10 -6 0.0415
-12 -5 0 0.2191
13 -4 -5 0.2385
1 -2 24 0.0525
-1 1 -24 0.0396
-1 -11 5 0.0543
1 11 -3 0.0368
-2 -7 -18 0.0591
2 6 21 0.0568
-1 -10 -6 0.0558
0 10 6 0.0362
0 -8 16 0.0400

_exptl_crystal_size_max          0.528
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            75069
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.750
_diffrn_reflns_theta_min         3.394
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00 -18.00   1.00   10.00    --  -39.78 125.00 -90.00   80
  2  ω    -43.00  27.00   1.00   10.00    --   39.78 -19.00 -90.00   70
  3  ω    -43.00  27.00   1.00   10.00    --   39.78 -19.00 -30.00   70
  4  ω    -38.00  43.00   1.00   10.00    --   39.78 -38.00  30.00   81
  5  ω     15.00 178.00   1.00   40.00    --  105.16   0.00-120.00  163
  6  ω     21.00 141.00   1.00   40.00    --  105.16 -82.00 -68.06  120
  7  ω     76.00 178.00   1.00   40.00    --  105.16  45.00-120.00  102
  8  ω     21.00 141.00   1.00   40.00    --  105.16 -81.00  87.79  120
  9  ω   -121.00  -5.00   1.00   10.00    --  -39.78 -77.00  90.00  116
 10  ω      9.00 116.00   1.00   10.00    --   39.78  57.00   0.00  107
 11  ω     28.00 111.00   1.00   40.00    --  105.16  15.00  60.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18923
_reflns_number_total             25253
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2570
_refine_ls_number_reflns         25253
_refine_ls_number_restraints     1318
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.018
_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)+(0.0761P)²+34.5007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55A-F2A \\sim C55A-F1A \\sim C55A-F3A
 with sigma of 0.02
 C70-C73B \\sim C70-C71B \\sim C70-C72
 with sigma of 0.02
 C84C-C82 \\sim C82-C84A \\sim C84B-C82 \\sim C82-C83A \\sim C83B-C82 \\sim
C83C-C82 \\sim C85B-C82 ~
 C82-C85A \\sim C85C-C82
 with sigma of 0.02
 C53B-C44B \\sim C53B-C47B \\sim C49B-C48B \\sim C49B-C45B \\sim C50B-C44B
\\sim C50B-C46B \\sim C51B-
 C45B \\sim C51B-C47B \\sim C52B-C46B \\sim C52B-C48B
 with sigma of 0.04
 C81B-C78 \\sim C81A-C78
 with sigma of 0.02
 F58-C80B \\sim F58-C80A \\sim F59B-C80B \\sim F59A-C80A \\sim F60B-C80B \\sim
F60A-C80A
 with sigma of 0.02
 C48B-C53B \\sim C44B-C49B \\sim C45B-C50B \\sim C46B-C51B \\sim C47B-C52B
 with sigma of 0.04
 F49C-C76B \\sim F51B-C76B \\sim F50B-C76B
 with sigma of 0.02
 C80B-C78 \\sim C80A-C78
 with sigma of 0.02
 C76A-C74 \\sim C76B-C74
 with sigma of 0.02
 F61B-C81B \\sim F62B-C81B \\sim F63B-C81B
 with sigma of 0.02
 C48B-C44B \\sim C44B-C45B \\sim C45B-C46B \\sim C46B-C47B \\sim C47B-C48B
 with sigma of 0.04
 F13B-F15B \\sim F15B-F14B \\sim F14B-F13B
 with sigma of 0.02
 F8A-C57A \\sim F7A-C57A \\sim F9A-C57A
 with sigma of 0.02
 C57B-C54B \\sim C57A-C54A \\sim C56A-C54A \\sim C56B-C54B \\sim C55B-C54B
\\sim C55A-C54A
 with sigma of 0.02
 F24B-C64B \\sim F22B-C64B \\sim F23B-C64B
 with sigma of 0.02
 F12B-C59B \\sim F10-C59B \\sim F11B-C59B
 with sigma of 0.02
 F10-F11B \\sim F11B-F12B \\sim F12B-F10
 with sigma of 0.02
 C65B-F27B \\sim C65B-F25B \\sim C65B-F26B
 with sigma of 0.02
 C63B-F19B \\sim C63B-F20B \\sim C63B-F21B
 with sigma of 0.02
 F27B-F25B \\sim F25B-F26B \\sim F26B-F27B
 with sigma of 0.02
 F24B-F22B \\sim F22B-F23B \\sim F23B-F24B
 with sigma of 0.02
 F19B-F20B \\sim F20B-F21B \\sim F21B-F19B
 with sigma of 0.02
 C63A-C62A \\sim C62B-C63B \\sim C65B-C62B \\sim C65A-C62A \\sim C64B-C62B
\\sim C64A-C62A
 with sigma of 0.02
 C65B-C64B \\sim C64B-C63B \\sim C63B-C65B
 with sigma of 0.02
 O3B-C62B \\sim O3A-C62A
 with sigma of 0.02
 C12A-C10 \\sim C12B-C10 \\sim C13A-C10 \\sim C13B-C10 \\sim C10-C11
 with sigma of 0.02
 F9B-C57B \\sim F7B-C57B \\sim F8B-C57B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F39A \\sim F37A \\sim F38B \\sim C71A: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
C70 \\sim C73B \\sim C71B \\sim C72 \\sim C71A: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 1.7A
F39B \\sim F38B \\sim F37B \\sim C71B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
F45A \\sim F43A \\sim F44A: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
F43B \\sim C73B \\sim F45B \\sim F44B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
C82 \\sim C85B \\sim C85A \\sim C85C \\sim C83A \\sim C83C \\sim C83B \\sim
C84B \\sim C84A \\sim C84C: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
F68C \\sim F69C \\sim C84C: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
C76B \\sim F50B \\sim F51B \\sim C74: within 1.9A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 1.9A
C59B \\sim C58B \\sim C61 \\sim C60B \\sim C58A: within 1.9A with sigma of 0.01
and sigma for terminal atoms of 0.01 within 1.9A
C50A \\sim C45A \\sim C46A \\sim C51A \\sim C47A \\sim C52A \\sim C48A \\sim
C53A \\sim C44A \\sim C49A \\sim C50B \\sim C45B \\sim C51B \\sim C46B \\sim
C47B \\sim C52B \\sim C48B \\sim C53B \\sim C44B \\sim C49B: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
F13B \\sim C60B \\sim F14B \\sim F15B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
C55B \\sim F2B \\sim F3B \\sim F1B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
C81A \\sim C81B \\sim F61B \\sim F62B \\sim F63B: within 1.9A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 1.9A
C80B \\sim C80A: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.9A
F1A \\sim C55A \\sim F2A \\sim F3A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.005 within 1.9A
F53A \\sim F53B \\sim C77A \\sim C77B \\sim F54A \\sim F54B: within 1.9A with
sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.9A
C57A \\sim F7A \\sim F9A \\sim F8A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
O8B \\sim O8A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F71B \\sim C85A \\sim F72A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C54B \\sim C54A \\sim C55B \\sim C55A \\sim C56B \\sim C56A \\sim C57B \\sim
C57A: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 1.9A
F12B \\sim C59B \\sim F11B: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
C65B \\sim C62B \\sim C62A \\sim C64B \\sim C63B \\sim C63A \\sim C64A \\sim
C65A: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 1.9A
C63B \\sim F20B \\sim F19B \\sim F21B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F25B \\sim C65B \\sim F26B \\sim F27B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C64B \\sim F22B \\sim F23B \\sim F24B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
O3A \\sim O3B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C12B \\sim C13B \\sim C10 \\sim C2: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.005 within 1.9A
O4B \\sim O4A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C40 \\sim C35: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C43 \\sim C38: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C38 \\sim C43: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C44 \\sim C39: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F4B \\sim C56B \\sim F6B \\sim F5B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F6A \\sim C56A \\sim F4A \\sim F5A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C57B \\sim F8B \\sim F9B \\sim F7B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C85C \\sim F70C: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F65B \\sim C83B \\sim F64B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O5 \\sim O5A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Others
 Fixed Sof: I2A(0.75) I1A(0.75) O5(0.5) F54A(0.74) O4A(0.47) F51A(0.74)
 F15A(0.68) O7A(0.67) F34A(0.47) F39B(0.5) F61A(0.67) F37B(0.5) F50A(0.74)
 F60A(0.67) F53A(0.74) F62A(0.67) O3A(0.67) F33A(0.47) F32A(0.47) F59A(0.67)
 F52A(0.74) F67A(0.68) F27A(0.67) F66A(0.73) F63A(0.67) C62A(0.67) F22A(0.67)
 F71A(0.41) F26A(0.67) F12A(0.68) F13A(0.68) F11A(0.68) F20A(0.67) F23A(0.67)
 F36A(0.47) F70A(0.73) F68A(0.41) F25A(0.67) F14A(0.68) F24A(0.67) F19A(0.67)
 C76A(0.74) C77A(0.74) F21A(0.67) C71B(0.5) C81A(0.67) C60A(0.68) F69A(0.41)
 C85A(0.41) C84A(0.41) C58A(0.68) C83A(0.41) C65A(0.67) C13A(0.75) H13A(0.75)
 H13B(0.75) H13C(0.75) F65A(0.41) C64A(0.67) C59A(0.68) C12A(0.75) H12A(0.75)
 H12B(0.75) H12C(0.75) C63A(0.67) F72A(0.41) C54A(0.59) C57A(0.59) C56A(0.59)
 F2A(0.59) F1A(0.59) F5A(0.59) F6A(0.59) F3A(0.59) F7A(0.59) F4A(0.59)
 F8A(0.59) F9A(0.59) C55A(0.59) I1B(0.25) I2B(0.25) C54B(0.41) C57B(0.41)
 F2B(0.41) F1B(0.41) F5B(0.41) F6B(0.41) F3B(0.41) F7B(0.41) F4B(0.41)
 F8B(0.41) F9B(0.41) C55B(0.41) C56B(0.41) F13B(0.32) F15B(0.32) F11B(0.32)
 F14B(0.32) F12B(0.32) C59B(0.32) C58B(0.32) C60B(0.32) F27B(0.33) F24B(0.33)
 F25B(0.33) F22B(0.33) F23B(0.33) F19B(0.33) F26B(0.33) F20B(0.33) F21B(0.33)
 C65B(0.33) C64B(0.33) C63B(0.33) F35A(0.47) C62B(0.33) F35B(0.53) F34B(0.53)
 F36B(0.53) F32B(0.53) F33B(0.53) F72B(0.59) F64B(0.32) F67B(0.32) F68B(0.32)
 F69B(0.32) C85B(0.32) C84B(0.32) C83B(0.32) F65B(0.32) F71B(0.32) F64A(0.68)
 F66C(0.27) F70C(0.27) F68C(0.27) F69C(0.27) C85C(0.27) C84C(0.27) C83C(0.27)
 F65C(0.27) F71C(0.27) C44A(0.7) C48A(0.7) C46A(0.7) C47A(0.7) C45A(0.7)
 C52A(0.7) H52A(0.7) H52B(0.7) H52C(0.7) C53A(0.7) H53A(0.7) H53B(0.7)
 H53C(0.7) C49A(0.7) H49A(0.7) H49B(0.7) H49C(0.7) C51A(0.7) H51A(0.7)
 H51B(0.7) H51C(0.7) C50A(0.7) H50A(0.7) H50B(0.7) H50C(0.7) O3B(0.33)
 O4B(0.53) O8B(0.35) O8A(0.65) O7B(0.33) F61B(0.33) F62B(0.33) F63B(0.33)
 C80A(0.67) C81B(0.33) C13B(0.25) H13D(0.25) H13E(0.25) H13F(0.25) C12B(0.25)
 H12D(0.25) H12E(0.25) H12F(0.25) F54B(0.26) F51B(0.26) F50B(0.26) F53B(0.26)
 F52B(0.26) C76B(0.26) C77B(0.26) F38B(0.5) F43B(0.5) F44B(0.5) F45B(0.5)
 C73B(0.5) F59B(0.33) F60B(0.33) C80B(0.33) C48B(0.3) C44B(0.3) C45B(0.3)
 C46B(0.3) C47B(0.3) C52B(0.3) H52D(0.3) H52E(0.3) H52F(0.3) C51B(0.3)
 H51D(0.3) H51E(0.3) H51F(0.3) C50B(0.3) H50D(0.3) H50E(0.3) H50F(0.3)
 C49B(0.3) H49D(0.3) H49E(0.3) H49F(0.3) C53B(0.3) H53D(0.3) H53E(0.3)
 H53F(0.3) C71A(0.5) F37A(0.5) F38A(0.5) F39A(0.5) F44A(0.5) C73A(0.5)
 F43A(0.5) F45A(0.5) O5A(0.5)
 Fixed X: F42(0.232029)
 Fixed Y: F42(0.47026)
 Fixed Z: F42(0.381881)
5.a Idealised Me refined with riding coordinates:
 C52A(H52A,H52B,H52C), C53A(H53A,H53B,H53C), C49A(H49A,H49B,H49C), C51A(H51A,
 H51B,H51C), C50A(H50A,H50B,H50C), C52B(H52D,H52E,H52F), C51B(H51D,H51E,H51F),
 C50B(H50D,H50E,H50F), C49B(H49D,H49E,H49F), C53B(H53D,H53E,H53F)
5.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,H34B,
 H34C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C24(H24A,H24B,H24C), C33(H33A,
 H33B,H33C), C32(H32A,H32B,H32C), C15(H15A,H15B,H15C), C41(H41A,H41B,H41C),
 C17(H17A,H17B,H17C), C7(H7A,H7B,H7C), C26(H26A,H26B,H26C), C8(H8A,H8B,H8C),
 C44(H44A,H44B,H44C), C42(H42A,H42B,H42C), C40(H40A,H40B,H40C), C9(H9A,H9B,H9C),
  C43(H43A,H43B,H43C), C13A(H13A,H13B,H13C), C12A(H12A,H12B,H12C), C11(H11A,
 H11B,H11C), C13B(H13D,H13E,H13F), C12B(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sb1 Sb 0.72193(2) 0.08582(2) 0.37438(2) 0.02746(11) Uani 1 1 d . . . . .
Sb2 Sb 0.22121(2) 0.09129(2) 0.38527(2) 0.02558(10) Uani 1 1 d . . . . .
I2A I 0.10054(13) 0.0253(2) 0.39205(9) 0.0407(4) Uani 0.75 1 d . . P A 1
I1A I 0.61718(12) -0.01540(13) 0.37851(5) 0.0408(3) Uani 0.75 1 d . . P B 1
Fe1 Fe 0.24372(5) 0.22717(6) 0.48959(3) 0.0338(2) Uani 1 1 d . . . . .
Fe2 Fe 0.26364(6) 0.79632(7) 0.51839(3) 0.0385(3) Uani 1 1 d . . . . .
Al2 Al 0.43574(8) 0.55146(10) 0.34976(4) 0.0202(3) Uani 1 1 d . . . . .
Al1 Al 0.05723(8) 0.43957(11) 0.64780(4) 0.0217(3) Uani 1 1 d . . . . .
P5 P 0.28830(11) 0.10038(12) 0.47883(5) 0.0461(5) Uani 1 1 d . . . . .
P4 P 0.18842(10) 0.11187(13) 0.47157(5) 0.0444(4) Uani 1 1 d . . . . .
P8 P 0.21721(12) 0.92043(13) 0.53291(5) 0.0515(5) Uani 1 1 d . . . . .
P1 P 0.33180(11) 0.20029(14) 0.45545(6) 0.0506(5) Uani 1 1 d . . . . .
P2 P 0.26008(13) 0.27471(12) 0.43308(5) 0.0504(5) Uani 1 1 d . . . . .
P3 P 0.17026(11) 0.21958(13) 0.44173(5) 0.0487(5) Uani 1 1 d . . . . .
P7 P 0.17495(11) 0.81591(16) 0.55317(6) 0.0555(6) Uani 1 1 d . . . . .
P9 P 0.31673(11) 0.91033(14) 0.53968(5) 0.0508(5) Uani 1 1 d . . . . .
P10 P 0.33645(12) 0.79885(15) 0.56625(6) 0.0570(6) Uani 1 1 d . . . . .
P6 P 0.24729(14) 0.73976(13) 0.57329(5) 0.0571(6) Uani 1 1 d . . . . .
F49C F 0.4224(2) 0.7624(3) 0.37622(14) 0.0546(12) Uani 1 1 d D . . . .
F28 F -0.0507(2) 0.5740(3) 0.75301(12) 0.0600(13) Uani 1 1 d . . . . .
F42 F 0.232029 0.470260 0.381881 0.0665(15) Uani 1 1 d . . . . .
O2 O 0.1384(2) 0.4407(3) 0.65493(12) 0.0329(10) Uani 1 1 d . . . . .
O6 O 0.4856(2) 0.6295(3) 0.34041(14) 0.0393(11) Uani 1 1 d . . . . .
O5 O 0.363(3) 0.584(3) 0.3532(10) 0.028(5) Uani 0.5 1 d . U P C 1
F58 F 0.4275(3) 0.3556(3) 0.40405(18) 0.0792(18) Uani 1 1 d D . . . .
F54A F 0.4051(5) 0.7357(4) 0.3080(3) 0.0552(19) Uani 0.74 1 d . U P D 1
F47C F 0.5903(2) 0.6647(3) 0.30856(16) 0.0664(15) Uani 1 1 d . . . . .
F29 F -0.0752(3) 0.5803(4) 0.69898(14) 0.089(2) Uani 1 1 d . . . . .
O1 O 0.0379(2) 0.4936(4) 0.61049(13) 0.0554(16) Uani 1 1 d . . . . .
F56 F 0.5885(2) 0.5541(4) 0.41064(15) 0.0711(16) Uani 1 1 d . . . . .
F31 F 0.1153(3) 0.4547(5) 0.73649(13) 0.090(2) Uani 1 1 d . . . . .
O4A O 0.0234(15) 0.4674(11) 0.6855(8) 0.027(4) Uani 0.47 1 d . U P E 1
F51A F 0.4995(4) 0.6958(5) 0.40189(18) 0.0547(19) Uani 0.74 1 d . . P F 1
F30 F -0.0775(3) 0.4686(4) 0.72524(19) 0.086(2) Uani 1 1 d . . . . .
F16 F 0.3042(2) 0.4404(4) 0.66556(17) 0.0766(17) Uani 1 1 d . . . . .
F10 F 0.2645(3) 0.3805(4) 0.60153(17) 0.084(2) Uani 1 1 d D . . . .
F15A F 0.2644(3) 0.5425(4) 0.6182(2) 0.0486(17) Uani 0.68 1 d . . P G 1
O7A O 0.4587(4) 0.5095(5) 0.39012(19) 0.0260(17) Uani 0.67 1 d . . P C 1
C5 C 0.7127(3) 0.0844(4) 0.31209(15) 0.0261(13) Uani 1 1 d . . . . .
F40 F 0.3147(3) 0.4969(4) 0.41715(15) 0.0826(19) Uani 1 1 d . . . . .
F46C F 0.5899(3) 0.7887(3) 0.3250(2) 0.099(3) Uani 1 1 d . . . . .
F48C F 0.6059(2) 0.6960(4) 0.36237(19) 0.087(2) Uani 1 1 d . . . . .
F34A F 0.0768(6) 0.6303(8) 0.7493(3) 0.066(3) Uani 0.47 1 d . . P H 1
C19 C 0.3249(3) 0.0952(4) 0.34180(15) 0.0255(12) Uani 1 1 d . . . . .
F39B F 0.2386(9) 0.6225(15) 0.4128(5) 0.074(5) Uani 0.5 1 d . U P C 1
F61A F 0.4408(5) 0.4489(6) 0.4595(2) 0.056(2) Uani 0.67 1 d . . P C 1
C22 C 0.2186(3) 0.0784(4) 0.32315(15) 0.0254(12) Uani 1 1 d . . . . .
F37B F 0.2793(9) 0.7160(10) 0.3807(4) 0.064(4) Uani 0.5 1 d . U P C 1
F50A F 0.5180(4) 0.8140(4) 0.3833(2) 0.064(2) Uani 0.74 1 d . . P F 1
C20 C 0.2944(3) 0.1708(4) 0.34071(16) 0.0277(13) Uani 1 1 d . . . . .
F60A F 0.5074(4) 0.3495(4) 0.37092(18) 0.0493(17) Uani 0.67 1 d D . P C 1
F53A F 0.4705(4) 0.8351(4) 0.3157(2) 0.0620(18) Uani 0.74 1 d . U P D 1
C18 C 0.2766(3) 0.0355(4) 0.33134(16) 0.0268(13) Uani 1 1 d . . . . .
F62A F 0.4908(4) 0.5617(4) 0.45350(17) 0.0515(17) Uani 0.67 1 d . . P C 1
O3A O 0.0275(4) 0.3445(5) 0.6369(2) 0.0337(18) Uani 0.67 1 d D U P E 1
C2 C 0.8176(3) 0.1145(5) 0.3276(2) 0.0382(16) Uani 1 1 d . U . . .
F33A F 0.0423(7) 0.3912(8) 0.7331(4) 0.081(4) Uani 0.47 1 d . . P I 1
F32A F 0.0515(9) 0.4830(10) 0.7734(4) 0.068(5) Uani 0.47 1 d . . P I 1
C67 C -0.0463(4) 0.5360(5) 0.72283(19) 0.0411(17) Uani 1 1 d . . . . .
C66 C 0.0241(3) 0.5221(4) 0.71349(16) 0.0342(15) Uani 1 1 d . . . . .
C78 C 0.5015(3) 0.4625(4) 0.40797(16) 0.0287(13) Uani 1 1 d D . . . .
F59A F 0.5135(6) 0.3235(6) 0.4269(3) 0.063(3) Uani 0.67 1 d D . P C 1
F52A F 0.4918(6) 0.7389(6) 0.2787(3) 0.068(3) Uani 0.74 1 d . . P D 1
C21 C 0.2287(3) 0.1639(4) 0.33024(16) 0.0277(13) Uani 1 1 d . . . . .
C4 C 0.7162(3) 0.1684(4) 0.32169(16) 0.0274(13) Uani 1 1 d . . . . .
F67A F 0.4139(5) 0.5047(5) 0.22639(19) 0.068(2) Uani 0.68 1 d . . P C 1
C68 C 0.0576(4) 0.4717(6) 0.7431(2) 0.050(2) Uani 1 1 d . . . . .
F27A F -0.0802(4) 0.3360(6) 0.6746(2) 0.065(2) Uani 0.67 1 d . . P E 1
F66A F 0.5477(4) 0.4867(7) 0.2939(3) 0.078(2) Uani 0.73 1 d . . P C 1
F63A F 0.5418(4) 0.4539(5) 0.46834(16) 0.058(2) Uani 0.67 1 d . . P C 1
C16 C 0.5982(3) 0.1983(5) 0.3245(2) 0.0426(17) Uani 1 1 d . . . . .
H16A H 0.596788 0.194911 0.350113 0.064 Uiso 1 1 calc R U . . .
H16B H 0.591008 0.144671 0.314235 0.064 Uiso 1 1 calc R U . . .
H16C H 0.565087 0.235300 0.315512 0.064 Uiso 1 1 calc R U . . .
C29 C 0.4031(3) 0.0379(4) 0.38777(18) 0.0373(16) Uani 1 1 d . . . . .
H29A H 0.381033 0.064879 0.406662 0.056 Uiso 1 1 calc R U . . .
H29B H 0.448495 0.033520 0.394288 0.056 Uiso 1 1 calc R U . . .
H29C H 0.385308 -0.016207 0.384080 0.056 Uiso 1 1 calc R U . . .
C30 C 0.4239(3) 0.1705(4) 0.3621(2) 0.0391(16) Uani 1 1 d . . . . .
H30A H 0.423123 0.203083 0.340613 0.059 Uiso 1 1 calc R U . . .
H30B H 0.467928 0.163958 0.370956 0.059 Uiso 1 1 calc R U . . .
H30C H 0.399171 0.197568 0.379937 0.059 Uiso 1 1 calc R U . . .
F18 F 0.2300(3) 0.3930(5) 0.7005(2) 0.107(3) Uani 1 1 d . . . . .
C27 C 0.3947(3) 0.0867(4) 0.35392(18) 0.0328(15) Uani 1 1 d . . . . .
C31 C 0.1845(3) 0.2302(4) 0.31807(18) 0.0323(15) Uani 1 1 d . . . . .
C23 C 0.2784(3) -0.0549(4) 0.32097(19) 0.0341(15) Uani 1 1 d . . . . .
C62A C 0.0068(6) 0.2728(7) 0.6474(3) 0.053(2) Uani 0.67 1 d D U P E 1
F22A F 0.0461(5) 0.1668(5) 0.6868(3) 0.075(3) Uani 0.67 1 d . . P E 1
F71A F 0.3878(16) 0.3500(13) 0.3152(6) 0.085(7) Uani 0.41 1 d . . P C 1
C3 C 0.7811(3) 0.1849(4) 0.33068(18) 0.0349(15) Uani 1 1 d . . . . .
C74 C 0.5007(3) 0.7072(4) 0.3396(2) 0.0366(15) Uani 1 1 d D U . . .
C1 C 0.7750(3) 0.0495(4) 0.31668(18) 0.0333(15) Uani 1 1 d . . . . .
F26A F -0.0808(4) 0.2045(5) 0.6717(2) 0.069(2) Uani 0.67 1 d . . P E 1
C6 C 0.7832(3) -0.0402(5) 0.3063(2) 0.0442(19) Uani 1 1 d . . . . .
F12A F 0.1621(4) 0.3567(7) 0.5965(3) 0.083(3) Uani 0.68 1 d . . P G 1
C34 C 0.1152(3) 0.2098(5) 0.3241(2) 0.049(2) Uani 1 1 d . . . . .
H34A H 0.104755 0.157626 0.313208 0.073 Uiso 1 1 calc R U . . .
H34B H 0.087751 0.251674 0.313495 0.073 Uiso 1 1 calc R U . . .
H34C H 0.108466 0.206905 0.349377 0.073 Uiso 1 1 calc R U . . .
F13A F 0.1790(3) 0.5157(5) 0.58840(17) 0.060(2) Uani 0.68 1 d . . P G 1
F11A F 0.2215(5) 0.3053(5) 0.6374(3) 0.089(3) Uani 0.68 1 d . . P G 1
C25 C 0.2126(4) -0.0937(4) 0.3231(2) 0.0468(19) Uani 1 1 d . . . . .
H25A H 0.197030 -0.086800 0.346824 0.070 Uiso 1 1 calc R U . . .
H25B H 0.215554 -0.151328 0.317679 0.070 Uiso 1 1 calc R U . . .
H25C H 0.183026 -0.067792 0.306039 0.070 Uiso 1 1 calc R U . . .
F20A F 0.0838(4) 0.1985(6) 0.6180(2) 0.074(2) Uani 0.67 1 d . . P E 1
F23A F 0.1053(3) 0.2691(5) 0.6816(2) 0.069(2) Uani 0.67 1 d . . P E 1
C14 C 0.6635(4) 0.2296(4) 0.3143(2) 0.0387(16) Uani 1 1 d . . . . .
C36 C 0.2152(4) 0.3366(4) 0.51209(18) 0.0401(17) Uani 1 1 d . . . . .
F36A F 0.0232(6) 0.6652(7) 0.7027(4) 0.068(3) Uani 0.47 1 d . . P H 1
C28 C 0.4329(3) 0.0494(6) 0.3245(2) 0.050(2) Uani 1 1 d . . . . .
H28A H 0.415956 -0.004268 0.318723 0.075 Uiso 1 1 calc R U . . .
H28B H 0.477619 0.044658 0.332350 0.075 Uiso 1 1 calc R U . . .
H28C H 0.429527 0.083836 0.303583 0.075 Uiso 1 1 calc R U . . .
F70A F 0.3360(3) 0.4024(6) 0.2720(2) 0.079(3) Uani 0.73 1 d . . P C 1
F68A F 0.4672(7) 0.5825(8) 0.2580(3) 0.047(3) Uani 0.41 1 d . . P C 1
C39 C 0.2256(6) 0.2205(5) 0.5428(2) 0.073(3) Uani 1 1 d . U . . .
C24 C 0.3232(4) -0.1073(5) 0.3439(3) 0.069(3) Uani 1 1 d . . . . .
H24A H 0.366936 -0.088264 0.341909 0.104 Uiso 1 1 calc R U . . .
H24B H 0.320118 -0.163479 0.335992 0.104 Uiso 1 1 calc R U . . .
H24C H 0.311097 -0.103797 0.368461 0.104 Uiso 1 1 calc R U . . .
F25A F -0.0985(4) 0.2739(6) 0.6240(3) 0.076(3) Uani 0.67 1 d . . P E 1
C33 C 0.2011(4) 0.3094(4) 0.3363(2) 0.051(2) Uani 1 1 d . . . . .
H33A H 0.194109 0.304291 0.361550 0.077 Uiso 1 1 calc R U . . .
H33B H 0.174143 0.352465 0.326407 0.077 Uiso 1 1 calc R U . . .
H33C H 0.245860 0.322354 0.332857 0.077 Uiso 1 1 calc R U . . .
F14A F 0.1771(3) 0.5851(4) 0.6359(2) 0.0562(18) Uani 0.68 1 d . . P G 1
F24A F 0.0188(5) 0.2790(6) 0.7104(2) 0.083(3) Uani 0.67 1 d . . P E 1
C35 C 0.1815(4) 0.2729(5) 0.5262(2) 0.053(2) Uani 1 1 d . U . . .
C79 C 0.5714(3) 0.4806(5) 0.3991(2) 0.0455(19) Uani 1 1 d . . . . .
C32 C 0.1927(5) 0.2399(5) 0.2784(2) 0.056(2) Uani 1 1 d . . . . .
H32A H 0.236740 0.255059 0.274100 0.085 Uiso 1 1 calc R U . . .
H32B H 0.163945 0.281988 0.269214 0.085 Uiso 1 1 calc R U . . .
H32C H 0.182722 0.188744 0.266510 0.085 Uiso 1 1 calc R U . . .
C15 C 0.6773(4) 0.3097(5) 0.3333(2) 0.053(2) Uani 1 1 d . . . . .
H15A H 0.718291 0.331019 0.326232 0.079 Uiso 1 1 calc R U . . .
H15B H 0.678787 0.300714 0.358809 0.079 Uiso 1 1 calc R U . . .
H15C H 0.643635 0.348603 0.327161 0.079 Uiso 1 1 calc R U . . .
C37 C 0.2813(4) 0.3252(5) 0.51942(18) 0.0449(18) Uani 1 1 d . . . . .
F19A F 0.0035(5) 0.2411(7) 0.5871(2) 0.081(3) Uani 0.67 1 d . . P E 1
C76A C 0.4844(5) 0.7458(6) 0.3756(3) 0.042(3) Uani 0.74 1 d D . P F 1
C69 C 0.0587(4) 0.6018(5) 0.7110(3) 0.056(2) Uani 1 1 d . . . . .
C41 C 0.1863(5) 0.4092(5) 0.4932(2) 0.059(2) Uani 1 1 d . . . . .
H41A H 0.147528 0.392700 0.479986 0.088 Uiso 1 1 calc R U . . .
H41B H 0.216817 0.431117 0.476888 0.088 Uiso 1 1 calc R U . . .
H41C H 0.175808 0.450502 0.510406 0.088 Uiso 1 1 calc R U . . .
C17 C 0.6628(4) 0.2437(5) 0.2742(2) 0.054(2) Uani 1 1 d . . . . .
H17A H 0.629013 0.282097 0.267578 0.080 Uiso 1 1 calc R U . . .
H17B H 0.654900 0.192458 0.261981 0.080 Uiso 1 1 calc R U . . .
H17C H 0.703898 0.265511 0.267635 0.080 Uiso 1 1 calc R U . . .
C77A C 0.4655(9) 0.7564(8) 0.3102(5) 0.053(3) Uani 0.74 1 d . U P D 1
F21A F -0.0048(6) 0.1412(6) 0.6220(3) 0.098(4) Uani 0.67 1 d . . P E 1
C72 C 0.2904(4) 0.4952(5) 0.3844(2) 0.0478(18) Uani 1 1 d D U . . .
C7 C 0.7229(4) -0.0748(5) 0.2888(3) 0.065(3) Uani 1 1 d . . . . .
H7A H 0.688587 -0.074169 0.305495 0.098 Uiso 1 1 calc R U . . .
H7B H 0.730703 -0.130407 0.281380 0.098 Uiso 1 1 calc R U . . .
H7C H 0.710478 -0.042105 0.268195 0.098 Uiso 1 1 calc R U . . .
C75 C 0.5727(4) 0.7146(5) 0.3334(3) 0.056(2) Uani 1 1 d . . . . .
C10 C 0.8890(4) 0.1187(5) 0.3343(2) 0.060(2) Uani 1 1 d D U . . .
C26 C 0.2970(4) -0.0568(6) 0.2826(2) 0.063(3) Uani 1 1 d . . . . .
H26A H 0.268457 -0.021548 0.268648 0.095 Uiso 1 1 calc R U . . .
H26B H 0.293525 -0.112068 0.273698 0.095 Uiso 1 1 calc R U . . .
H26C H 0.340848 -0.037890 0.280957 0.095 Uiso 1 1 calc R U . . .
C71B C 0.2882(11) 0.6404(15) 0.3942(6) 0.051(3) Uani 0.5 1 d D U P C 1
C8 C 0.8004(6) -0.0913(5) 0.3380(3) 0.080(4) Uani 1 1 d . . . . .
H8A H 0.833428 -0.064052 0.352443 0.119 Uiso 1 1 calc R U . . .
H8B H 0.816256 -0.143657 0.330289 0.119 Uiso 1 1 calc R U . . .
H8C H 0.762641 -0.099316 0.351873 0.119 Uiso 1 1 calc R U . . .
C44 C 0.2096(8) 0.1466(6) 0.5640(3) 0.107(5) Uani 1 1 d . U . . .
H44A H 0.243172 0.106218 0.561919 0.161 Uiso 1 1 calc R U . . .
H44B H 0.169021 0.124155 0.555160 0.161 Uiso 1 1 calc R U . . .
H44C H 0.206154 0.161653 0.588805 0.161 Uiso 1 1 calc R U . . .
C38 C 0.2882(5) 0.2526(6) 0.53907(19) 0.060(3) Uani 1 1 d . U . . .
C42 C 0.3329(5) 0.3815(6) 0.5102(3) 0.069(3) Uani 1 1 d . . . . .
H42A H 0.324668 0.401897 0.486261 0.104 Uiso 1 1 calc R U . . .
H42B H 0.373685 0.353048 0.511401 0.104 Uiso 1 1 calc R U . . .
H42C H 0.334256 0.426746 0.526744 0.104 Uiso 1 1 calc R U . . .
C81A C 0.4942(6) 0.4819(10) 0.4480(3) 0.052(3) Uani 0.67 1 d D U P C 1
C60A C 0.2071(7) 0.5255(7) 0.6212(3) 0.043(3) Uani 0.68 1 d . . P G 1
C40 C 0.1107(5) 0.2649(7) 0.5252(3) 0.091(4) Uani 1 1 d . U . . .
H40A H 0.099123 0.207964 0.527406 0.136 Uiso 1 1 calc R U . . .
H40B H 0.093137 0.286078 0.502814 0.136 Uiso 1 1 calc R U . . .
H40C H 0.093365 0.295534 0.544661 0.136 Uiso 1 1 calc R U . . .
F69A F 0.3736(7) 0.5674(8) 0.2717(3) 0.053(3) Uani 0.41 1 d . . P C 1
C85A C 0.3969(11) 0.3792(12) 0.2804(14) 0.043(3) Uani 0.41 1 d D U P C 1
C84A C 0.4240(9) 0.5279(13) 0.2592(6) 0.037(3) Uani 0.41 1 d D U P C 1
C61 C 0.2436(4) 0.4499(6) 0.6747(3) 0.060(2) Uani 1 1 d . U . . .
C58A C 0.1965(7) 0.4425(9) 0.6429(4) 0.048(3) Uani 0.68 1 d . U P G 1
C9 C 0.8348(5) -0.0453(7) 0.2786(3) 0.082(4) Uani 1 1 d . . . . .
H9A H 0.823588 -0.009247 0.258955 0.123 Uiso 1 1 calc R U . . .
H9B H 0.837519 -0.100861 0.269987 0.123 Uiso 1 1 calc R U . . .
H9C H 0.875890 -0.029206 0.289331 0.123 Uiso 1 1 calc R U . . .
C83A C 0.5094(7) 0.4299(16) 0.2754(7) 0.041(3) Uani 0.41 1 d D U P C 1
C65A C -0.0641(6) 0.2700(9) 0.6545(4) 0.060(3) Uani 0.67 1 d D U P E 1
C43 C 0.3486(6) 0.2191(7) 0.5547(3) 0.098(4) Uani 1 1 d . U . . .
H43A H 0.383555 0.231126 0.539277 0.148 Uiso 1 1 calc R U . . .
H43B H 0.344544 0.160558 0.557358 0.148 Uiso 1 1 calc R U . . .
H43C H 0.357404 0.243610 0.577827 0.148 Uiso 1 1 calc R U . . .
C13A C 0.9197(6) 0.0439(8) 0.3509(4) 0.074(5) Uani 0.75 1 d D . P J 1
H13A H 0.902711 0.035065 0.374239 0.111 Uiso 0.75 1 calc R U P J 1
H13B H 0.965853 0.051703 0.353283 0.111 Uiso 0.75 1 calc R U P J 1
H13C H 0.910399 -0.003062 0.336013 0.111 Uiso 0.75 1 calc R U P J 1
F65A F 0.5215(9) 0.3599(11) 0.2912(4) 0.084(6) Uani 0.41 1 d . . P C 1
C64A C 0.0453(8) 0.2465(10) 0.6815(4) 0.061(3) Uani 0.67 1 d D U P E 1
C59A C 0.2099(5) 0.3700(7) 0.6184(3) 0.039(2) Uani 0.68 1 d . . P G 1
C12A C 0.9191(5) 0.1367(9) 0.2977(3) 0.071(4) Uani 0.75 1 d D . P J 1
H12A H 0.905968 0.094763 0.280790 0.107 Uiso 0.75 1 calc R U P J 1
H12B H 0.965534 0.137048 0.300612 0.107 Uiso 0.75 1 calc R U P J 1
H12C H 0.904388 0.189363 0.289018 0.107 Uiso 0.75 1 calc R U P J 1
C63A C 0.0228(7) 0.2137(8) 0.6177(4) 0.057(2) Uani 0.67 1 d D U P E 1
F72A F 0.4204(9) 0.3177(10) 0.2644(6) 0.089(4) Uani 0.41 1 d . U P C 1
C54A C -0.0040(7) 0.5312(10) 0.5876(4) 0.058(2) Uani 0.59 1 d D U P K 1
C57A C -0.0243(8) 0.4642(10) 0.5608(4) 0.082(3) Uani 0.59 1 d D U P K 1
C56A C 0.0238(9) 0.6024(12) 0.5672(4) 0.073(3) Uani 0.59 1 d D U P K 1
F2A F -0.0810(5) 0.5063(9) 0.6294(2) 0.077(2) Uani 0.59 1 d D U P K 1
F1A F -0.1145(4) 0.5638(8) 0.5809(2) 0.082(2) Uani 0.59 1 d D U P K 1
F5A F 0.0499(10) 0.6533(10) 0.5923(4) 0.099(5) Uani 0.59 1 d . U P K 1
F6A F 0.0666(4) 0.5681(8) 0.5449(2) 0.087(3) Uani 0.59 1 d . U P K 1
F3A F -0.0545(6) 0.6300(9) 0.6208(3) 0.098(3) Uani 0.59 1 d D U P K 1
F7A F -0.0455(7) 0.4938(9) 0.5296(3) 0.085(3) Uani 0.59 1 d D U P K 1
F4A F -0.0201(5) 0.6464(6) 0.5506(3) 0.085(3) Uani 0.59 1 d . U P K 1
F8A F 0.0261(8) 0.4233(8) 0.5525(3) 0.086(4) Uani 0.59 1 d D U P K 1
F9A F -0.0648(6) 0.4140(8) 0.5773(3) 0.115(4) Uani 0.59 1 d D U P K 1
C55A C -0.0668(8) 0.5567(10) 0.6041(4) 0.082(2) Uani 0.59 1 d D U P K 1
I1B I 0.6066(4) 0.0017(5) 0.3835(2) 0.069(2) Uani 0.25 1 d . . P B 2
I2B I 0.1062(5) 0.0143(8) 0.3864(3) 0.062(3) Uani 0.25 1 d . . P A 2
C54B C 0.0151(11) 0.5366(18) 0.5890(6) 0.071(3) Uani 0.41 1 d D U P K 2
C57B C 0.0040(9) 0.5087(11) 0.5512(5) 0.069(3) Uani 0.41 1 d D U P K 2
F2B F -0.0818(8) 0.5327(11) 0.6161(6) 0.085(4) Uani 0.41 1 d . U P K 2
F1B F -0.0667(8) 0.6340(10) 0.5796(4) 0.090(4) Uani 0.41 1 d . U P K 2
F5B F 0.1026(7) 0.6078(9) 0.6180(4) 0.080(4) Uani 0.41 1 d . U P K 2
F6B F 0.1198(10) 0.5699(11) 0.5664(5) 0.107(5) Uani 0.41 1 d . U P K 2
F3B F -0.0130(7) 0.6366(9) 0.6305(3) 0.069(3) Uani 0.41 1 d . U P K 2
F7B F -0.0064(10) 0.5688(9) 0.5281(3) 0.096(5) Uani 0.41 1 d D U P K 2
F4B F 0.0612(13) 0.6635(16) 0.5766(5) 0.091(6) Uani 0.41 1 d . U P K 2
F8B F 0.0467(10) 0.4547(12) 0.5417(4) 0.080(5) Uani 0.41 1 d D U P K 2
F9B F -0.0565(11) 0.4791(11) 0.5482(6) 0.101(6) Uani 0.41 1 d D U P K 2
C55B C -0.0394(13) 0.5836(19) 0.6038(7) 0.075(3) Uani 0.41 1 d D U P K 2
C56B C 0.0713(14) 0.598(2) 0.5868(7) 0.079(4) Uani 0.41 1 d D U P K 2
F13B F 0.2649(6) 0.2989(10) 0.6647(5) 0.072(4) Uani 0.32 1 d D U P G 2
F17 F 0.2385(2) 0.5212(4) 0.68806(17) 0.0742(17) Uani 1 1 d . . . . .
F15B F 0.1764(7) 0.2883(9) 0.6260(4) 0.060(4) Uani 0.32 1 d D U P G 2
F11B F 0.1698(7) 0.4153(12) 0.5898(4) 0.062(4) Uani 0.32 1 d D U P G 2
F14B F 0.1686(5) 0.2996(9) 0.6862(4) 0.050(3) Uani 0.32 1 d D U P G 2
F12B F 0.2342(10) 0.5052(12) 0.6128(8) 0.102(7) Uani 0.32 1 d D U P G 2
C59B C 0.2180(8) 0.4270(12) 0.6130(9) 0.065(4) Uani 0.32 1 d D U P G 2
C58B C 0.1993(18) 0.413(2) 0.6511(11) 0.056(3) Uani 0.32 1 d . U P G 2
C60B C 0.2050(13) 0.320(2) 0.6577(11) 0.063(3) Uani 0.32 1 d . U P G 2
F27B F -0.0810(9) 0.3814(12) 0.6525(7) 0.110(6) Uani 0.33 1 d D U P E 2
F24B F -0.0320(9) 0.1485(10) 0.6686(5) 0.083(5) Uani 0.33 1 d D U P E 2
F25B F -0.1178(8) 0.2530(13) 0.6496(7) 0.109(6) Uani 0.33 1 d D U P E 2
F22B F 0.0580(10) 0.1694(13) 0.6433(7) 0.117(7) Uani 0.33 1 d D U P E 2
F23B F 0.0412(12) 0.2182(16) 0.6952(5) 0.097(7) Uani 0.33 1 d D U P E 2
F19B F -0.0647(10) 0.3258(11) 0.5991(6) 0.118(7) Uani 0.33 1 d D U P E 2
F26B F -0.0559(11) 0.2912(13) 0.6980(5) 0.106(6) Uani 0.33 1 d D U P E 2
F20B F 0.0327(10) 0.2727(13) 0.5894(6) 0.115(7) Uani 0.33 1 d D U P E 2
F21B F -0.0476(9) 0.1887(11) 0.6019(5) 0.092(6) Uani 0.33 1 d D U P E 2
C65B C -0.0698(10) 0.3034(11) 0.6630(5) 0.070(3) Uani 0.33 1 d D U P E 2
C64B C 0.0146(8) 0.2003(12) 0.6640(5) 0.067(3) Uani 0.33 1 d D U P E 2
C63B C -0.0222(9) 0.2641(10) 0.6076(6) 0.072(3) Uani 0.33 1 d D U P E 2
F35A F 0.1126(13) 0.6095(15) 0.6974(6) 0.066(6) Uani 0.47 1 d . . P H 1
C62B C -0.0051(11) 0.2805(13) 0.6468(6) 0.059(3) Uani 0.33 1 d D U P E 2
F35B F 0.1199(11) 0.5874(11) 0.7094(5) 0.064(5) Uani 0.53 1 d . . P H 2
F34B F 0.0467(6) 0.6558(6) 0.7306(3) 0.064(3) Uani 0.53 1 d . . P H 2
F36B F 0.0427(6) 0.6265(6) 0.6750(2) 0.074(3) Uani 0.53 1 d . . P H 2
F32B F 0.0665(8) 0.5248(9) 0.7723(4) 0.065(4) Uani 0.53 1 d . . P I 2
F33B F 0.0188(4) 0.4160(6) 0.7561(2) 0.049(2) Uani 0.53 1 d . . P I 2
F72B F 0.4046(5) 0.3501(5) 0.24665(19) 0.054(2) Uani 0.59 1 d . . P C 2
F64B F 0.5331(10) 0.3932(14) 0.2611(6) 0.070(5) Uani 0.32 1 d . U P C 2
F67B F 0.4321(8) 0.4394(14) 0.2210(4) 0.071(5) Uani 0.32 1 d . . P C 2
C82 C 0.4405(3) 0.4548(4) 0.28421(16) 0.0349(14) Uani 1 1 d D U . . .
F68B F 0.4772(10) 0.5459(15) 0.2438(5) 0.073(6) Uani 0.32 1 d . . P C 2
F69B F 0.3753(9) 0.5326(10) 0.2440(5) 0.054(4) Uani 0.32 1 d . . P C 2
C85B C 0.3871(14) 0.3899(17) 0.2793(15) 0.040(4) Uani 0.32 1 d D U P C 2
C84B C 0.4288(12) 0.4935(16) 0.2474(5) 0.039(3) Uani 0.32 1 d D U P C 2
C83B C 0.5101(9) 0.425(2) 0.2896(8) 0.046(3) Uani 0.32 1 d D U P C 2
F65B F 0.5136(9) 0.3731(11) 0.3149(5) 0.067(5) Uani 0.32 1 d . U P C 2
F71B F 0.3999(16) 0.3302(14) 0.3021(7) 0.057(5) Uani 0.32 1 d . U P C 2
F64A F 0.5209(4) 0.4215(6) 0.2436(2) 0.066(3) Uani 0.68 1 d . . P C 1
F66C F 0.5371(11) 0.5307(14) 0.2707(6) 0.070(6) Uani 0.27 1 d . . P C 3
F70C F 0.3674(13) 0.3594(17) 0.2985(7) 0.062(6) Uani 0.27 1 d . U P C 3
F68C F 0.4172(15) 0.5894(13) 0.2693(5) 0.064(5) Uani 0.27 1 d . U P C 3
F69C F 0.3461(11) 0.5019(15) 0.2605(6) 0.070(5) Uani 0.27 1 d . U P C 3
C85C C 0.4161(17) 0.3673(12) 0.2788(11) 0.042(4) Uani 0.27 1 d D U P C 3
C84C C 0.4043(17) 0.5177(19) 0.2604(10) 0.043(3) Uani 0.27 1 d D U P C 3
C83C C 0.5132(8) 0.457(2) 0.2769(11) 0.040(4) Uani 0.27 1 d D U P C 3
F65C F 0.5543(10) 0.4239(18) 0.2991(6) 0.065(6) Uani 0.27 1 d . . P C 3
F71C F 0.4594(13) 0.3141(11) 0.2929(5) 0.067(6) Uani 0.27 1 d . . P C 3
C44A C 0.2353(7) 0.7997(9) 0.4653(3) 0.047(3) Uani 0.7 1 d . U P L 1
C48A C 0.3034(6) 0.8039(8) 0.4688(3) 0.039(2) Uani 0.7 1 d . U P L 1
C46A C 0.2780(9) 0.6866(16) 0.4934(10) 0.056(3) Uani 0.7 1 d . U P L 1
C47A C 0.3281(7) 0.7342(9) 0.4863(3) 0.050(3) Uani 0.7 1 d . U P L 1
C45A C 0.2206(9) 0.7200(10) 0.4824(6) 0.058(3) Uani 0.7 1 d . U P L 1
C52A C 0.3981(7) 0.7184(10) 0.4914(4) 0.076(4) Uani 0.7 1 d . U P L 1
H52A H 0.420903 0.769827 0.493177 0.115 Uiso 0.7 1 calc R U P L 1
H52B H 0.412999 0.687895 0.471228 0.115 Uiso 0.7 1 calc R U P L 1
H52C H 0.405980 0.687185 0.512942 0.115 Uiso 0.7 1 calc R U P L 1
C53A C 0.3436(7) 0.8697(8) 0.4531(3) 0.065(3) Uani 0.7 1 d . U P L 1
H53A H 0.319688 0.920419 0.452434 0.098 Uiso 0.7 1 calc R U P L 1
H53B H 0.354477 0.854505 0.429230 0.098 Uiso 0.7 1 calc R U P L 1
H53C H 0.382691 0.876729 0.467655 0.098 Uiso 0.7 1 calc R U P L 1
C49A C 0.1917(7) 0.8554(10) 0.4469(3) 0.072(4) Uani 0.7 1 d . U P L 1
H49A H 0.149731 0.851857 0.457043 0.108 Uiso 0.7 1 calc R U P L 1
H49B H 0.188306 0.841114 0.421929 0.108 Uiso 0.7 1 calc R U P L 1
H49C H 0.207938 0.910578 0.449439 0.108 Uiso 0.7 1 calc R U P L 1
C51A C 0.2869(9) 0.6047(10) 0.5116(5) 0.077(4) Uani 0.7 1 d . U P L 1
H51A H 0.324443 0.606600 0.527608 0.116 Uiso 0.7 1 calc R U P L 1
H51B H 0.292593 0.562731 0.493878 0.116 Uiso 0.7 1 calc R U P L 1
H51C H 0.249236 0.592308 0.525010 0.116 Uiso 0.7 1 calc R U P L 1
C50A C 0.1555(8) 0.6880(12) 0.4825(4) 0.089(5) Uani 0.7 1 d . U P L 1
H50A H 0.150265 0.655688 0.503771 0.133 Uiso 0.7 1 calc R U P L 1
H50B H 0.147636 0.654103 0.461702 0.133 Uiso 0.7 1 calc R U P L 1
H50C H 0.125126 0.732811 0.482128 0.133 Uiso 0.7 1 calc R U P L 1
O3B O 0.0381(9) 0.3385(11) 0.6523(4) 0.032(3) Uani 0.33 1 d D U P E 2
O4B O 0.0235(15) 0.4936(12) 0.6809(7) 0.038(4) Uani 0.53 1 d . U P E 2
O8B O 0.4201(7) 0.5007(11) 0.3093(4) 0.030(3) Uani 0.35 1 d . U P C 2
O8A O 0.4398(4) 0.4769(5) 0.3190(2) 0.0315(18) Uani 0.65 1 d . U P C 1
F57 F 0.5788(3) 0.4804(4) 0.36553(13) 0.0707(16) Uani 1 1 d . . . . .
F55 F 0.6114(2) 0.4283(4) 0.41343(19) 0.097(2) Uani 1 1 d . . . . .
O7B O 0.4679(7) 0.4813(10) 0.3777(4) 0.027(3) Uani 0.33 1 d . . P C 2
F61B F 0.4268(11) 0.4754(15) 0.4505(5) 0.064(4) Uani 0.33 1 d D U P C 2
F62B F 0.4633(8) 0.5835(11) 0.4293(4) 0.068(4) Uani 0.33 1 d D U P C 2
F63B F 0.5249(8) 0.5081(13) 0.4657(4) 0.064(3) Uani 0.33 1 d D U P C 2
C80A C 0.4882(5) 0.3727(7) 0.4022(3) 0.057(3) Uani 0.67 1 d D U P C 1
C81B C 0.4804(10) 0.5105(13) 0.4405(5) 0.063(4) Uani 0.33 1 d D U P C 2
C11 C 0.9083(3) 0.1934(5) 0.3561(2) 0.051(2) Uani 1 1 d D . . . .
H11A H 0.894934 0.242268 0.343390 0.077 Uiso 1 1 calc R U . . .
H11B H 0.954529 0.194048 0.360190 0.077 Uiso 1 1 calc R U . . .
H11C H 0.887660 0.191563 0.378781 0.077 Uiso 1 1 calc R U . . .
C13B C 0.9040(18) 0.058(2) 0.3653(8) 0.062(4) Uani 0.25 1 d D U P J 2
H13D H 0.876252 0.069376 0.384799 0.093 Uiso 0.25 1 calc R U P J 2
H13E H 0.948531 0.063849 0.373454 0.093 Uiso 0.25 1 calc R U P J 2
H13F H 0.896673 0.002592 0.357059 0.093 Uiso 0.25 1 calc R U P J 2
C12B C 0.9343(14) 0.073(2) 0.3105(10) 0.064(4) Uani 0.25 1 d D U P J 2
H12D H 0.921425 0.016259 0.308874 0.097 Uiso 0.25 1 calc R U P J 2
H12E H 0.977831 0.076463 0.320453 0.097 Uiso 0.25 1 calc R U P J 2
H12F H 0.932471 0.097072 0.286955 0.097 Uiso 0.25 1 calc R U P J 2
F54B F 0.3980(15) 0.7030(13) 0.3061(8) 0.051(3) Uani 0.26 1 d . U P F 2
F51B F 0.5072(11) 0.7378(13) 0.3983(7) 0.053(4) Uani 0.26 1 d D U P F 2
F50B F 0.4975(10) 0.8383(11) 0.3654(6) 0.055(4) Uani 0.26 1 d D U P F 2
F53B F 0.4502(11) 0.8129(13) 0.3006(6) 0.054(3) Uani 0.26 1 d . U P F 2
F52B F 0.4779(18) 0.702(2) 0.2765(10) 0.075(10) Uani 0.26 1 d . . P F 2
C76B C 0.4811(9) 0.7651(11) 0.3697(6) 0.042(3) Uani 0.26 1 d D U P F 2
C77B C 0.461(3) 0.734(3) 0.3049(15) 0.054(3) Uani 0.26 1 d . U P F 2
F41 F 0.3227(2) 0.4377(3) 0.3677(2) 0.081(2) Uani 1 1 d . . . . .
F38B F 0.3392(9) 0.6442(14) 0.4162(7) 0.075(5) Uani 0.5 1 d . U P C 1
C70 C 0.3007(3) 0.5766(4) 0.3652(2) 0.0379(15) Uani 1 1 d D U . . .
F43B F 0.1954(12) 0.6040(15) 0.3447(7) 0.089(6) Uani 0.5 1 d . U P C 1
F44B F 0.2540(8) 0.5261(12) 0.3142(6) 0.071(5) Uani 0.5 1 d . U P C 1
F45B F 0.2712(9) 0.6571(11) 0.3158(6) 0.081(5) Uani 0.5 1 d . U P C 1
C73B C 0.2575(15) 0.5939(18) 0.3318(8) 0.058(4) Uani 0.5 1 d D U P C 1
F59B F 0.5185(16) 0.3513(17) 0.4435(7) 0.099(9) Uani 0.33 1 d D . P C 2
F60B F 0.5340(10) 0.3327(11) 0.3897(6) 0.082(6) Uani 0.33 1 d D . P C 2
C80B C 0.4911(7) 0.3691(11) 0.4110(6) 0.059(5) Uani 0.33 1 d D U P C 2
C48B C 0.2697(12) 0.805(2) 0.4639(9) 0.056(5) Uani 0.3 1 d D U P L 2
C44B C 0.2105(15) 0.7719(17) 0.4702(9) 0.063(5) Uani 0.3 1 d D U P L 2
C45B C 0.2227(16) 0.697(2) 0.4848(16) 0.063(5) Uani 0.3 1 d D U P L 2
C46B C 0.2872(15) 0.686(4) 0.491(3) 0.058(5) Uani 0.3 1 d D U P L 2
C47B C 0.3166(16) 0.7530(17) 0.4768(9) 0.057(5) Uani 0.3 1 d D U P L 2
C52B C 0.3881(14) 0.767(2) 0.4775(9) 0.079(6) Uani 0.3 1 d D U P L 2
H52D H 0.397028 0.824510 0.478160 0.119 Uiso 0.3 1 calc R U P L 2
H52E H 0.405806 0.743017 0.456356 0.119 Uiso 0.3 1 calc R U P L 2
H52F H 0.407619 0.740733 0.498416 0.119 Uiso 0.3 1 calc R U P L 2
C51B C 0.3214(16) 0.611(2) 0.5051(10) 0.066(6) Uani 0.3 1 d D U P L 2
H51D H 0.363508 0.626361 0.514794 0.100 Uiso 0.3 1 calc R U P L 2
H51E H 0.326031 0.572863 0.485796 0.100 Uiso 0.3 1 calc R U P L 2
H51F H 0.296655 0.586608 0.523489 0.100 Uiso 0.3 1 calc R U P L 2
C50B C 0.1714(17) 0.636(2) 0.4938(11) 0.083(7) Uani 0.3 1 d D U P L 2
H50D H 0.185858 0.604114 0.514431 0.125 Uiso 0.3 1 calc R U P L 2
H50E H 0.163357 0.599322 0.473845 0.125 Uiso 0.3 1 calc R U P L 2
H50F H 0.132215 0.664263 0.499085 0.125 Uiso 0.3 1 calc R U P L 2
C49B C 0.1468(15) 0.804(2) 0.4566(9) 0.084(7) Uani 0.3 1 d D U P L 2
H49D H 0.113931 0.790597 0.473144 0.126 Uiso 0.3 1 calc R U P L 2
H49E H 0.135907 0.780161 0.433618 0.126 Uiso 0.3 1 calc R U P L 2
H49F H 0.149293 0.863019 0.454145 0.126 Uiso 0.3 1 calc R U P L 2
C53B C 0.2829(16) 0.8832(17) 0.4439(8) 0.071(6) Uani 0.3 1 d D U P L 2
H53D H 0.249463 0.922618 0.448259 0.107 Uiso 0.3 1 calc R U P L 2
H53E H 0.283560 0.871753 0.418629 0.107 Uiso 0.3 1 calc R U P L 2
H53F H 0.324175 0.905123 0.451932 0.107 Uiso 0.3 1 calc R U P L 2
C71A C 0.2747(11) 0.6491(16) 0.3855(6) 0.050(3) Uani 0.5 1 d . U P C 2
F37A F 0.2672(10) 0.7109(13) 0.3640(5) 0.074(5) Uani 0.5 1 d . U P C 2
F38A F 0.3166(9) 0.6683(13) 0.4131(7) 0.075(6) Uani 0.5 1 d . . P C 2
F39A F 0.2192(8) 0.6319(14) 0.4001(5) 0.060(4) Uani 0.5 1 d . U P C 2
F44A F 0.2699(8) 0.4925(10) 0.3155(5) 0.062(4) Uani 0.5 1 d . . P C 2
C73A C 0.2594(13) 0.5633(13) 0.3303(7) 0.047(6) Uani 0.5 1 d . . P C 2
F43A F 0.1984(10) 0.5761(12) 0.3331(5) 0.068(5) Uani 0.5 1 d . . P C 2
F45A F 0.2808(10) 0.6200(11) 0.3070(5) 0.080(6) Uani 0.5 1 d . . P C 2
O5A O 0.360(3) 0.592(3) 0.3614(11) 0.029(5) Uani 0.5 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sb1 I1A 2.781(2) . ?
Sb1 C5 2.371(6) . ?
Sb1 C4 2.427(6) . ?
Sb1 C3 2.680(7) . ?
Sb1 C1 2.573(7) . ?
Sb1 I1B 2.834(9) . ?
Sb2 I2A 2.787(3) . ?
Sb2 C22 2.373(6) . ?
Sb2 C18 2.572(6) . ?
Sb2 C21 2.426(6) . ?
Sb2 I2B 2.740(11) . ?
Fe1 P5 2.345(2) . ?
Fe1 P4 2.328(2) . ?
Fe1 P1 2.347(2) . ?
Fe1 P2 2.329(2) . ?
Fe1 P3 2.347(2) . ?
Fe1 C36 2.104(7) . ?
Fe1 C39 2.080(7) . ?
Fe1 C35 2.092(7) . ?
Fe1 C37 2.119(8) . ?
Fe1 C38 2.113(8) . ?
Fe2 P8 2.353(2) . ?
Fe2 P7 2.352(3) . ?
Fe2 P9 2.326(2) . ?
Fe2 P10 2.336(2) . ?
Fe2 P6 2.328(2) . ?
Fe2 C44A 2.086(12) . ?
Fe2 C48A 2.098(10) . ?
Fe2 C46A 2.08(4) . ?
Fe2 C47A 2.126(14) . ?
Fe2 C45A 2.050(18) . ?
Fe2 C48B 2.09(3) . ?
Fe2 C44B 2.15(3) . ?
Fe2 C45B 2.24(5) . ?
Fe2 C46B 2.16(9) . ?
Fe2 C47B 2.10(4) . ?
Al2 O6 1.713(5) . ?
Al2 O5 1.64(6) . ?
Al2 O7A 1.738(8) . ?
Al2 O8B 1.775(16) . ?
Al2 O8A 1.707(9) . ?
Al2 O7B 1.698(16) . ?
Al2 O5A 1.81(5) . ?
Al1 O2 1.719(4) . ?
Al1 O1 1.714(5) . ?
Al1 O4A 1.69(3) . ?
Al1 O3A 1.740(8) . ?
Al1 O3B 1.735(18) . ?
Al1 O4B 1.72(3) . ?
P5 P4 2.119(3) . ?
P5 P1 2.107(3) . ?
P4 P3 2.143(3) . ?
P8 P7 2.108(3) . ?
P8 P9 2.108(3) . ?
P1 P2 2.105(3) . ?
P2 P3 2.137(3) . ?
P7 P6 2.100(4) . ?
P9 P10 2.140(3) . ?
P10 P6 2.144(4) . ?
F49C C76A 1.335(12) . ?
F49C C76B 1.269(17) . ?
F28 C67 1.317(9) . ?
F42 C72 1.296(8) . ?
O2 C58A 1.324(16) . ?
O2 C58B 1.38(4) . ?
O6 C74 1.328(8) . ?
O5 C70 1.41(5) . ?
F58 C80A 1.313(12) . ?
F58 C80B 1.373(14) . ?
F54A C77A 1.32(2) . ?
F47C C75 1.320(11) . ?
F29 C67 1.301(9) . ?
O1 C54A 1.365(15) . ?
O1 C54B 1.17(3) . ?
F56 C79 1.341(10) . ?
F31 C68 1.282(10) . ?
O4A C66 1.40(3) . ?
F51A C76A 1.329(13) . ?
F30 C67 1.302(9) . ?
F16 C61 1.345(9) . ?
F10 C59A 1.349(12) . ?
F10 C59B 1.335(18) . ?
F15A C60A 1.247(16) . ?
O7A C78 1.354(10) . ?
C5 C4 1.442(9) . ?
C5 C1 1.438(8) . ?
F40 C72 1.331(10) . ?
F46C C75 1.325(10) . ?
F48C C75 1.319(12) . ?
F34A C69 1.566(15) . ?
C19 C20 1.408(9) . ?
C19 C18 1.463(8) . ?
C19 C27 1.530(8) . ?
F39B C71B 1.32(3) . ?
F61A C81A 1.339(15) . ?
C22 C18 1.438(8) . ?
C22 C21 1.458(9) . ?
F37B C71B 1.36(3) . ?
F50A C76A 1.361(12) . ?
C20 C21 1.430(8) . ?
F60A C80A 1.329(11) . ?
F53A C77A 1.326(14) . ?
C18 C23 1.551(9) . ?
F62A C81A 1.343(17) . ?
O3A C62A 1.332(12) . ?
C2 C3 1.405(10) . ?
C2 C1 1.453(9) . ?
C2 C10 1.517(10) . ?
F33A C68 1.423(16) . ?
F32A C68 1.180(18) . ?
C67 C66 1.555(10) . ?
C66 C68 1.551(9) . ?
C66 C69 1.514(11) . ?
C66 O4B 1.33(3) . ?
C78 C79 1.551(10) . ?
C78 C81A 1.571(12) . ?
C78 O7B 1.367(17) . ?
C78 C80A 1.529(14) . ?
C78 C81B 1.552(19) . ?
C78 C80B 1.569(19) . ?
F59A C80A 1.341(11) . ?
F52A C77A 1.37(2) . ?
C21 C31 1.502(8) . ?
C4 C3 1.423(9) . ?
C4 C14 1.521(9) . ?
F67A C84A 1.32(3) . ?
C68 F32B 1.422(17) . ?
C68 F33B 1.341(13) . ?
F27A C65A 1.386(16) . ?
F66A C83A 1.41(3) . ?
F63A C81A 1.327(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C14 1.533(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C27 1.527(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C27 1.546(10) . ?
F18 C61 1.402(12) . ?
C27 C28 1.535(9) . ?
C31 C34 1.524(10) . ?
C31 C33 1.520(9) . ?
C31 C32 1.535(10) . ?
C23 C25 1.533(9) . ?
C23 C24 1.531(11) . ?
C23 C26 1.525(11) . ?
C62A C65A 1.528(13) . ?
C62A C64A 1.567(14) . ?
C62A C63A 1.543(13) . ?
F22A C64A 1.337(17) . ?
F71A C85A 1.43(6) . ?
C74 C76A 1.561(13) . ?
C74 C77A 1.551(19) . ?
C74 C75 1.548(10) . ?
C74 C76B 1.56(2) . ?
C74 C77B 1.59(6) . ?
C1 C6 1.550(10) . ?
F26A C65A 1.322(17) . ?
C6 C7 1.525(10) . ?
C6 C8 1.506(13) . ?
C6 C9 1.545(13) . ?
F12A C59A 1.299(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
F13A C60A 1.372(15) . ?
F11A C59A 1.312(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
F20A C63A 1.310(17) . ?
F23A C64A 1.318(18) . ?
C14 C15 1.537(10) . ?
C14 C17 1.542(10) . ?
C36 C35 1.393(11) . ?
C36 C37 1.422(11) . ?
C36 C41 1.518(10) . ?
F36A C69 1.320(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
F70A C85A 1.37(3) . ?
F68A C84A 1.29(3) . ?
C39 C35 1.404(14) . ?
C39 C44 1.513(12) . ?
C39 C38 1.432(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F25A C65A 1.347(18) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
F14A C60A 1.309(14) . ?
F24A C64A 1.36(2) . ?
C35 C40 1.496(14) . ?
C79 F57 1.293(9) . ?
C79 F55 1.313(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C37 C38 1.421(12) . ?
C37 C42 1.484(12) . ?
F19A C63A 1.298(17) . ?
C69 F35A 1.27(3) . ?
C69 F35B 1.31(3) . ?
C69 F34B 1.199(12) . ?
C69 F36B 1.455(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
F21A C63A 1.347(15) . ?
C72 F41 1.344(10) . ?
C72 C70 1.553(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 C13A 1.526(12) . ?
C10 C12A 1.581(11) . ?
C10 C11 1.537(9) . ?
C10 C13B 1.576(17) . ?
C10 C12B 1.541(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C71B F38B 1.34(3) . ?
C71B C70 1.560(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C38 C43 1.491(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C60A C58A 1.625(19) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
F69A C84A 1.35(3) . ?
C85A F72A 1.30(4) . ?
C85A C82 1.556(14) . ?
C84A C82 1.573(13) . ?
C61 C58A 1.541(18) . ?
C61 F17 1.292(11) . ?
C61 C58B 1.41(4) . ?
C58A C59A 1.554(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C83A F65A 1.33(3) . ?
C83A C82 1.559(14) . ?
C83A F64A 1.25(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C54A C57A 1.557(15) . ?
C54A C56A 1.542(14) . ?
C54A C55A 1.545(15) . ?
C57A F7A 1.347(13) . ?
C57A F8A 1.310(14) . ?
C57A F9A 1.362(14) . ?
C56A F5A 1.38(3) . ?
C56A F6A 1.38(2) . ?
C56A F4A 1.320(18) . ?
F2A C55A 1.316(14) . ?
F1A C55A 1.317(13) . ?
F3A C55A 1.391(15) . ?
C54B C57B 1.519(16) . ?
C54B C55B 1.513(16) . ?
C54B C56B 1.563(17) . ?
C57B F7B 1.342(15) . ?
C57B F8B 1.329(16) . ?
C57B F9B 1.367(17) . ?
F2B C55B 1.33(3) . ?
F1B C55B 1.36(3) . ?
F5B C56B 1.35(3) . ?
F6B C56B 1.38(4) . ?
F3B C55B 1.44(3) . ?
F4B C56B 1.17(4) . ?
F13B C60B 1.33(3) . ?
F15B C60B 1.43(4) . ?
F11B C59B 1.334(19) . ?
F14B C60B 1.40(4) . ?
F12B C59B 1.341(19) . ?
C59B C58B 1.53(5) . ?
C58B C60B 1.56(5) . ?
F27B C65B 1.371(18) . ?
F24B C64B 1.320(17) . ?
F25B C65B 1.392(18) . ?
F22B C64B 1.332(18) . ?
F23B C64B 1.329(18) . ?
F19B C63B 1.390(17) . ?
F26B C65B 1.365(18) . ?
F20B C63B 1.379(18) . ?
F21B C63B 1.375(17) . ?
C65B C62B 1.564(17) . ?
C64B C62B 1.533(16) . ?
C63B C62B 1.543(17) . ?
C62B O3B 1.334(18) . ?
F72B C85B 1.47(5) . ?
F64B C83B 1.32(3) . ?
F67B C84B 1.35(3) . ?
C82 C85B 1.562(15) . ?
C82 C84B 1.551(14) . ?
C82 C83B 1.551(15) . ?
C82 C85C 1.550(15) . ?
C82 C84C 1.561(15) . ?
C82 C83C 1.568(15) . ?
C82 O8B 1.306(17) . ?
C82 O8A 1.375(11) . ?
F68B C84B 1.35(3) . ?
F69B C84B 1.30(3) . ?
C85B F71B 1.34(6) . ?
C83B F65B 1.29(4) . ?
F66C C83C 1.35(4) . ?
F70C C85C 1.30(5) . ?
F68C C84C 1.26(5) . ?
F69C C84C 1.25(5) . ?
C85C F71C 1.36(4) . ?
C83C F65C 1.31(4) . ?
C44A C48A 1.435(18) . ?
C44A C45A 1.51(2) . ?
C44A C49A 1.462(18) . ?
C48A C47A 1.424(16) . ?
C48A C53A 1.517(18) . ?
C46A C47A 1.35(2) . ?
C46A C45A 1.38(3) . ?
C46A C51A 1.53(2) . ?
C47A C52A 1.50(2) . ?
C45A C50A 1.47(2) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
F61B C81B 1.338(17) . ?
F62B C81B 1.329(17) . ?
F63B C81B 1.315(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
F54B C77B 1.43(6) . ?
F51B C76B 1.282(17) . ?
F50B C76B 1.274(17) . ?
F53B C77B 1.34(5) . ?
F52B C77B 1.26(7) . ?
C70 C73B 1.561(19) . ?
C70 C71A 1.54(3) . ?
C70 C73A 1.58(3) . ?
C70 O5A 1.29(6) . ?
F43B C73B 1.42(4) . ?
F44B C73B 1.31(3) . ?
F45B C73B 1.25(4) . ?
F59B C80B 1.375(15) . ?
F60B C80B 1.378(14) . ?
C48B C44B 1.39(3) . ?
C48B C47B 1.39(3) . ?
C48B C53B 1.53(3) . ?
C44B C45B 1.39(3) . ?
C44B C49B 1.52(3) . ?
C45B C46B 1.38(4) . ?
C45B C50B 1.53(4) . ?
C46B C47B 1.39(4) . ?
C46B C51B 1.52(4) . ?
C47B C52B 1.52(3) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C71A F37A 1.32(3) . ?
C71A F38A 1.39(3) . ?
C71A F39A 1.34(3) . ?
F44A C73A 1.32(3) . ?
C73A F43A 1.31(3) . ?
C73A F45A 1.38(3) . ?

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
C5 Sb1 I1A 90.89(16) . . ?
C5 Sb1 C4 35.0(2) . . ?
C5 Sb1 C3 53.7(2) . . ?
C5 Sb1 C1 33.49(19) . . ?
C5 Sb1 I1B 94.5(2) . . ?
C4 Sb1 I1A 111.88(15) . . ?
C4 Sb1 C3 31.9(2) . . ?
C4 Sb1 C1 55.7(2) . . ?
C4 Sb1 I1B 111.3(2) . . ?
C3 Sb1 I1A 142.56(15) . . ?
C3 Sb1 I1B 143.0(2) . . ?
C1 Sb1 I1A 106.15(16) . . ?
C1 Sb1 C3 52.2(2) . . ?
C1 Sb1 I1B 113.0(2) . . ?
C22 Sb2 I2A 94.03(16) . . ?
C22 Sb2 C18 33.50(19) . . ?
C22 Sb2 C21 35.3(2) . . ?
C22 Sb2 I2B 89.2(3) . . ?
C18 Sb2 I2A 112.08(16) . . ?
C18 Sb2 I2B 105.8(3) . . ?
C21 Sb2 I2A 111.35(16) . . ?
C21 Sb2 C18 56.2(2) . . ?
C21 Sb2 I2B 109.3(3) . . ?
P5 Fe1 P1 53.35(8) . . ?
P5 Fe1 P3 94.16(8) . . ?
P4 Fe1 P5 53.92(8) . . ?
P4 Fe1 P1 94.46(8) . . ?
P4 Fe1 P2 95.51(8) . . ?
P4 Fe1 P3 54.57(8) . . ?
P2 Fe1 P5 93.89(8) . . ?
P2 Fe1 P1 53.50(9) . . ?
P2 Fe1 P3 54.39(9) . . ?
P3 Fe1 P1 94.09(8) . . ?
C36 Fe1 P5 165.2(2) . . ?
C36 Fe1 P4 132.9(2) . . ?
C36 Fe1 P1 129.3(2) . . ?
C36 Fe1 P2 98.0(2) . . ?
C36 Fe1 P3 99.9(2) . . ?
C36 Fe1 C37 39.3(3) . . ?
C36 Fe1 C38 65.7(3) . . ?
C39 Fe1 P5 102.3(2) . . ?
C39 Fe1 P4 97.8(3) . . ?
C39 Fe1 P1 135.0(4) . . ?
C39 Fe1 P2 163.2(2) . . ?
C39 Fe1 P3 127.9(4) . . ?
C39 Fe1 C36 65.4(3) . . ?
C39 Fe1 C35 39.3(4) . . ?
C39 Fe1 C37 66.2(4) . . ?
C39 Fe1 C38 39.9(4) . . ?
C35 Fe1 P5 135.0(3) . . ?
C35 Fe1 P4 100.1(3) . . ?
C35 Fe1 P1 165.0(3) . . ?
C35 Fe1 P2 127.7(3) . . ?
C35 Fe1 P3 97.2(3) . . ?
C35 Fe1 C36 38.8(3) . . ?
C35 Fe1 C37 66.1(3) . . ?
C35 Fe1 C38 66.5(4) . . ?
C37 Fe1 P5 129.6(2) . . ?
C37 Fe1 P4 163.8(2) . . ?
C37 Fe1 P1 98.9(2) . . ?
C37 Fe1 P2 99.8(2) . . ?
C37 Fe1 P3 132.7(2) . . ?
C38 Fe1 P5 99.7(2) . . ?
C38 Fe1 P4 128.7(3) . . ?
C38 Fe1 P1 101.5(3) . . ?
C38 Fe1 P2 132.8(3) . . ?
C38 Fe1 P3 163.4(3) . . ?
C38 Fe1 C37 39.3(3) . . ?
P7 Fe2 P8 53.22(9) . . ?
P9 Fe2 P8 53.54(9) . . ?
P9 Fe2 P7 94.18(9) . . ?
P9 Fe2 P10 54.65(9) . . ?
P9 Fe2 P6 95.76(8) . . ?
P10 Fe2 P8 93.86(9) . . ?
P10 Fe2 P7 94.02(9) . . ?
P6 Fe2 P8 93.70(9) . . ?
P6 Fe2 P7 53.32(10) . . ?
P6 Fe2 P10 54.73(10) . . ?
C44A Fe2 P8 95.6(4) . . ?
C44A Fe2 P7 109.8(4) . . ?
C44A Fe2 P9 115.6(4) . . ?
C44A Fe2 P10 155.5(4) . . ?
C44A Fe2 P6 146.5(4) . . ?
C44A Fe2 C48A 40.1(5) . . ?
C44A Fe2 C47A 67.8(5) . . ?
C48A Fe2 P8 110.0(3) . . ?
C48A Fe2 P7 148.3(3) . . ?
C48A Fe2 P9 93.5(4) . . ?
C48A Fe2 P10 115.4(3) . . ?
C48A Fe2 P6 155.5(3) . . ?
C48A Fe2 C47A 39.4(4) . . ?
C46A Fe2 P8 160.2(8) . . ?
C46A Fe2 P7 120.7(5) . . ?
C46A Fe2 P9 142.6(5) . . ?
C46A Fe2 P10 105.7(8) . . ?
C46A Fe2 P6 95.0(8) . . ?
C46A Fe2 C44A 67.8(10) . . ?
C46A Fe2 C48A 64.6(8) . . ?
C46A Fe2 C47A 37.5(6) . . ?
C47A Fe2 P8 147.0(4) . . ?
C47A Fe2 P7 158.1(5) . . ?
C47A Fe2 P9 106.6(5) . . ?
C47A Fe2 P10 92.4(3) . . ?
C47A Fe2 P6 116.1(4) . . ?
C45A Fe2 P8 121.3(5) . . ?
C45A Fe2 P7 96.9(6) . . ?
C45A Fe2 P9 158.2(6) . . ?
C45A Fe2 P10 142.4(5) . . ?
C45A Fe2 P6 105.9(6) . . ?
C45A Fe2 C44A 42.8(7) . . ?
C45A Fe2 C48A 67.5(7) . . ?
C45A Fe2 C46A 39.0(8) . . ?
C45A Fe2 C47A 66.0(7) . . ?
C48B Fe2 P8 102.3(9) . . ?
C48B Fe2 P7 129.0(7) . . ?
C48B Fe2 P9 104.0(9) . . ?
C48B Fe2 P10 135.2(7) . . ?
C48B Fe2 P6 159.5(10) . . ?
C48B Fe2 C44B 38.4(9) . . ?
C48B Fe2 C45B 61.5(17) . . ?
C48B Fe2 C46B 64(2) . . ?
C48B Fe2 C47B 38.8(9) . . ?
C44B Fe2 P8 99.1(9) . . ?
C44B Fe2 P7 96.2(9) . . ?
C44B Fe2 P9 132.7(7) . . ?
C44B Fe2 P10 166.7(9) . . ?
C44B Fe2 P6 126.8(7) . . ?
C44B Fe2 C45B 36.7(9) . . ?
C44B Fe2 C46B 64(2) . . ?
C45B Fe2 P8 128.7(7) . . ?
C45B Fe2 P7 97.3(13) . . ?
C45B Fe2 P9 165.2(13) . . ?
C45B Fe2 P10 133.2(7) . . ?
C45B Fe2 P6 98.5(12) . . ?
C46B Fe2 P8 162.6(18) . . ?
C46B Fe2 P7 125.9(9) . . ?
C46B Fe2 P9 137.4(7) . . ?
C46B Fe2 P10 103.5(18) . . ?
C46B Fe2 P6 97.7(18) . . ?
C46B Fe2 C45B 36.4(12) . . ?
C47B Fe2 P8 135.6(7) . . ?
C47B Fe2 P7 158.2(10) . . ?
C47B Fe2 P9 106.2(9) . . ?
C47B Fe2 P10 104.0(9) . . ?
C47B Fe2 P6 129.8(7) . . ?
C47B Fe2 C44B 64.3(14) . . ?
C47B Fe2 C45B 61.4(17) . . ?
C47B Fe2 C46B 38.0(13) . . ?
O6 Al2 O7A 109.5(3) . . ?
O6 Al2 O8B 105.8(6) . . ?
O6 Al2 O5A 108.8(19) . . ?
O5 Al2 O6 110(2) . . ?
O5 Al2 O7A 107.0(16) . . ?
O5 Al2 O8A 111.6(15) . . ?
O8B Al2 O5A 104.7(15) . . ?
O8A Al2 O6 110.9(4) . . ?
O8A Al2 O7A 107.2(4) . . ?
O7B Al2 O6 114.5(6) . . ?
O7B Al2 O8B 105.9(8) . . ?
O7B Al2 O5A 116.1(19) . . ?
O2 Al1 O3A 113.2(4) . . ?
O2 Al1 O3B 103.2(7) . . ?
O2 Al1 O4B 108.3(11) . . ?
O1 Al1 O2 109.1(3) . . ?
O1 Al1 O3A 101.8(4) . . ?
O1 Al1 O3B 122.6(5) . . ?
O1 Al1 O4B 104.1(6) . . ?
O4A Al1 O2 108.1(11) . . ?
O4A Al1 O1 117.8(7) . . ?
O4A Al1 O3A 106.8(9) . . ?
O4B Al1 O3B 109.0(10) . . ?
P4 P5 Fe1 62.63(8) . . ?
P1 P5 Fe1 63.38(8) . . ?
P1 P5 P4 108.64(12) . . ?
P5 P4 Fe1 63.45(8) . . ?
P5 P4 P3 107.46(12) . . ?
P3 P4 Fe1 63.17(8) . . ?
P7 P8 Fe2 63.37(9) . . ?
P9 P8 Fe2 62.57(9) . . ?
P9 P8 P7 108.76(13) . . ?
P5 P1 Fe1 63.27(8) . . ?
P2 P1 Fe1 62.80(9) . . ?
P2 P1 P5 108.38(13) . . ?
P1 P2 Fe1 63.70(8) . . ?
P1 P2 P3 108.18(12) . . ?
P3 P2 Fe1 63.25(8) . . ?
P4 P3 Fe1 62.26(8) . . ?
P2 P3 Fe1 62.36(8) . . ?
P2 P3 P4 107.29(12) . . ?
P8 P7 Fe2 63.41(9) . . ?
P6 P7 Fe2 62.74(9) . . ?
P6 P7 P8 108.51(14) . . ?
P8 P9 Fe2 63.89(9) . . ?
P8 P9 P10 107.48(13) . . ?
P10 P9 Fe2 62.90(9) . . ?
P9 P10 Fe2 62.45(9) . . ?
P9 P10 P6 107.40(13) . . ?
P6 P10 Fe2 62.46(9) . . ?
P7 P6 Fe2 63.93(9) . . ?
P7 P6 P10 107.80(13) . . ?
P10 P6 Fe2 62.82(9) . . ?
C58A O2 Al1 150.6(8) . . ?
C58B O2 Al1 154.9(17) . . ?
C74 O6 Al2 152.5(5) . . ?
C70 O5 Al2 152(4) . . ?
C54A O1 Al1 153.2(7) . . ?
C54B O1 Al1 166.4(12) . . ?
C66 O4A Al1 146(2) . . ?
C78 O7A Al2 146.2(6) . . ?
C4 C5 Sb1 74.6(3) . . ?
C1 C5 Sb1 81.0(4) . . ?
C1 C5 C4 108.7(5) . . ?
C20 C19 C18 106.5(5) . . ?
C20 C19 C27 121.5(6) . . ?
C18 C19 C27 132.0(6) . . ?
C18 C22 Sb2 80.9(3) . . ?
C18 C22 C21 108.9(5) . . ?
C21 C22 Sb2 74.3(3) . . ?
C19 C20 C21 111.8(6) . . ?
C19 C18 Sb2 82.6(3) . . ?
C19 C18 C23 134.5(5) . . ?
C22 C18 Sb2 65.6(3) . . ?
C22 C18 C19 107.5(5) . . ?
C22 C18 C23 116.8(5) . . ?
C23 C18 Sb2 124.5(4) . . ?
C62A O3A Al1 148.9(8) . . ?
C3 C2 C1 107.9(6) . . ?
C3 C2 C10 119.3(6) . . ?
C1 C2 C10 132.8(6) . . ?
F28 C67 C66 111.8(6) . . ?
F29 C67 F28 106.9(6) . . ?
F29 C67 F30 108.1(8) . . ?
F29 C67 C66 110.4(6) . . ?
F30 C67 F28 107.3(6) . . ?
F30 C67 C66 112.2(6) . . ?
O4A C66 C67 106.7(15) . . ?
O4A C66 C68 101.4(10) . . ?
O4A C66 C69 120.6(13) . . ?
C68 C66 C67 108.9(6) . . ?
C69 C66 C67 110.5(6) . . ?
C69 C66 C68 108.1(7) . . ?
O4B C66 C67 106.9(15) . . ?
O4B C66 C68 118.4(10) . . ?
O4B C66 C69 103.9(13) . . ?
O7A C78 C79 113.4(6) . . ?
O7A C78 C81A 106.3(7) . . ?
O7A C78 C80A 111.9(7) . . ?
C79 C78 C81A 107.5(7) . . ?
C79 C78 C81B 112.2(9) . . ?
C79 C78 C80B 110.1(8) . . ?
O7B C78 C79 103.7(8) . . ?
O7B C78 C81B 113.7(11) . . ?
O7B C78 C80B 102.6(11) . . ?
C80A C78 C79 109.1(7) . . ?
C80A C78 C81A 108.3(8) . . ?
C81B C78 C80B 113.7(12) . . ?
C22 C21 Sb2 70.3(3) . . ?
C22 C21 C31 124.9(5) . . ?
C20 C21 Sb2 83.9(4) . . ?
C20 C21 C22 105.2(5) . . ?
C20 C21 C31 127.4(6) . . ?
C31 C21 Sb2 124.7(5) . . ?
C5 C4 Sb1 70.4(3) . . ?
C5 C4 C14 124.6(6) . . ?
C3 C4 Sb1 83.9(4) . . ?
C3 C4 C5 106.6(5) . . ?
C3 C4 C14 127.1(6) . . ?
C14 C4 Sb1 122.9(4) . . ?
F31 C68 F33A 86.9(9) . . ?
F31 C68 C66 112.5(7) . . ?
F31 C68 F32B 101.1(10) . . ?
F31 C68 F33B 121.1(9) . . ?
F33A C68 C66 102.6(7) . . ?
F32A C68 F31 111.6(11) . . ?
F32A C68 F33A 112.2(12) . . ?
F32A C68 C66 124.2(11) . . ?
F32B C68 C66 106.0(9) . . ?
F33B C68 C66 111.8(7) . . ?
F33B C68 F32B 101.7(9) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
C19 C27 C30 110.4(5) . . ?
C19 C27 C28 110.0(5) . . ?
C29 C27 C19 112.5(5) . . ?
C29 C27 C30 105.9(6) . . ?
C29 C27 C28 110.8(6) . . ?
C28 C27 C30 107.1(6) . . ?
C21 C31 C34 112.1(6) . . ?
C21 C31 C33 111.3(5) . . ?
C21 C31 C32 106.7(6) . . ?
C34 C31 C32 108.4(6) . . ?
C33 C31 C34 109.2(7) . . ?
C33 C31 C32 109.1(6) . . ?
C25 C23 C18 111.3(5) . . ?
C24 C23 C18 115.1(6) . . ?
C24 C23 C25 105.7(7) . . ?
C26 C23 C18 105.8(6) . . ?
C26 C23 C25 107.9(6) . . ?
C26 C23 C24 111.0(7) . . ?
O3A C62A C65A 114.4(11) . . ?
O3A C62A C64A 109.4(11) . . ?
O3A C62A C63A 105.4(10) . . ?
C65A C62A C64A 108.7(12) . . ?
C65A C62A C63A 110.7(11) . . ?
C63A C62A C64A 108.1(12) . . ?
C2 C3 Sb1 79.0(4) . . ?
C2 C3 C4 110.1(6) . . ?
C4 C3 Sb1 64.3(3) . . ?
O6 C74 C76A 108.5(7) . . ?
O6 C74 C77A 114.8(8) . . ?
O6 C74 C75 108.4(6) . . ?
O6 C74 C76B 120.6(9) . . ?
O6 C74 C77B 99.9(17) . . ?
C77A C74 C76A 107.6(8) . . ?
C75 C74 C76A 110.5(7) . . ?
C75 C74 C77A 107.0(9) . . ?
C75 C74 C76B 110.5(9) . . ?
C75 C74 C77B 109(2) . . ?
C76B C74 C77B 107(2) . . ?
C5 C1 Sb1 65.5(3) . . ?
C5 C1 C2 106.7(6) . . ?
C5 C1 C6 117.7(6) . . ?
C2 C1 Sb1 82.2(4) . . ?
C2 C1 C6 135.3(6) . . ?
C6 C1 Sb1 119.9(5) . . ?
C7 C6 C1 111.9(6) . . ?
C7 C6 C9 106.0(7) . . ?
C8 C6 C1 111.2(7) . . ?
C8 C6 C7 108.0(8) . . ?
C8 C6 C9 111.2(8) . . ?
C9 C6 C1 108.4(7) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 C14 C16 112.4(6) . . ?
C4 C14 C15 111.5(6) . . ?
C4 C14 C17 105.3(6) . . ?
C16 C14 C15 109.2(7) . . ?
C16 C14 C17 109.0(6) . . ?
C15 C14 C17 109.3(7) . . ?
C35 C36 Fe1 70.2(4) . . ?
C35 C36 C37 109.4(7) . . ?
C35 C36 C41 125.7(8) . . ?
C37 C36 Fe1 70.9(4) . . ?
C37 C36 C41 124.8(8) . . ?
C41 C36 Fe1 127.3(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 C39 Fe1 70.8(5) . . ?
C35 C39 C44 125.7(12) . . ?
C35 C39 C38 108.7(8) . . ?
C44 C39 Fe1 128.0(6) . . ?
C38 C39 Fe1 71.3(4) . . ?
C38 C39 C44 125.4(11) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C35 Fe1 71.1(4) . . ?
C36 C35 C39 107.7(8) . . ?
C36 C35 C40 125.4(9) . . ?
C39 C35 Fe1 69.8(4) . . ?
C39 C35 C40 126.8(10) . . ?
C40 C35 Fe1 126.8(7) . . ?
F56 C79 C78 110.5(6) . . ?
F57 C79 F56 106.5(7) . . ?
F57 C79 C78 111.5(6) . . ?
F57 C79 F55 108.0(7) . . ?
F55 C79 F56 107.7(7) . . ?
F55 C79 C78 112.4(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C36 C37 Fe1 69.8(4) . . ?
C36 C37 C42 126.0(8) . . ?
C38 C37 Fe1 70.2(5) . . ?
C38 C37 C36 107.1(8) . . ?
C38 C37 C42 126.7(9) . . ?
C42 C37 Fe1 128.1(6) . . ?
F49C C76A F50A 108.9(8) . . ?
F49C C76A C74 110.4(8) . . ?
F51A C76A F49C 108.7(9) . . ?
F51A C76A F50A 104.5(9) . . ?
F51A C76A C74 110.6(8) . . ?
F50A C76A C74 113.6(9) . . ?
C66 C69 F34A 107.8(8) . . ?
F36A C69 F34A 95.6(10) . . ?
F36A C69 C66 116.2(9) . . ?
F35A C69 F34A 99.0(15) . . ?
F35A C69 C66 123.5(14) . . ?
F35A C69 F36A 109.2(12) . . ?
F35B C69 C66 108.6(10) . . ?
F35B C69 F36B 101.5(11) . . ?
F34B C69 C66 120.0(9) . . ?
F34B C69 F35B 113.1(14) . . ?
F34B C69 F36B 109.3(10) . . ?
F36B C69 C66 102.2(8) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F54A C77A F53A 109.7(13) . . ?
F54A C77A F52A 108.2(13) . . ?
F54A C77A C74 110.1(12) . . ?
F53A C77A F52A 108.3(13) . . ?
F53A C77A C74 111.8(12) . . ?
F52A C77A C74 108.8(13) . . ?
F42 C72 F40 113.9(7) . . ?
F42 C72 F41 103.5(6) . . ?
F42 C72 C70 113.1(6) . . ?
F40 C72 F41 105.8(7) . . ?
F40 C72 C70 111.5(7) . . ?
F41 C72 C70 108.3(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F47C C75 F46C 108.8(8) . . ?
F47C C75 C74 111.3(7) . . ?
F46C C75 C74 112.8(7) . . ?
F48C C75 F47C 107.3(8) . . ?
F48C C75 F46C 106.1(8) . . ?
F48C C75 C74 110.2(7) . . ?
C2 C10 C13A 115.7(8) . . ?
C2 C10 C12A 106.8(7) . . ?
C2 C10 C11 111.5(6) . . ?
C2 C10 C13B 105.3(16) . . ?
C2 C10 C12B 120.7(15) . . ?
C13A C10 C12A 110.0(9) . . ?
C13A C10 C11 109.4(8) . . ?
C11 C10 C12A 102.6(8) . . ?
C11 C10 C13B 94.0(17) . . ?
C11 C10 C12B 124.0(15) . . ?
C12B C10 C13B 91(2) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F39B C71B F37B 108.0(19) . . ?
F39B C71B F38B 108(2) . . ?
F39B C71B C70 112.6(19) . . ?
F37B C71B C70 112.4(17) . . ?
F38B C71B F37B 107(2) . . ?
F38B C71B C70 108.7(16) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C38 Fe1 68.8(5) . . ?
C39 C38 C43 126.5(10) . . ?
C37 C38 Fe1 70.6(4) . . ?
C37 C38 C39 107.0(8) . . ?
C37 C38 C43 126.4(11) . . ?
C43 C38 Fe1 128.6(6) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
F61A C81A F62A 107.6(10) . . ?
F61A C81A C78 110.4(10) . . ?
F62A C81A C78 111.1(10) . . ?
F63A C81A F61A 107.0(11) . . ?
F63A C81A F62A 107.3(11) . . ?
F63A C81A C78 113.2(9) . . ?
F15A C60A F13A 109.0(10) . . ?
F15A C60A F14A 110.7(10) . . ?
F15A C60A C58A 113.0(11) . . ?
F13A C60A C58A 107.3(10) . . ?
F14A C60A F13A 106.2(10) . . ?
F14A C60A C58A 110.2(10) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F71A C85A C82 107(3) . . ?
F70A C85A F71A 99(3) . . ?
F70A C85A C82 109.9(16) . . ?
F72A C85A F71A 104(3) . . ?
F72A C85A F70A 119(3) . . ?
F72A C85A C82 116(2) . . ?
F67A C84A F69A 112.1(16) . . ?
F67A C84A C82 111.9(18) . . ?
F68A C84A F67A 105.2(16) . . ?
F68A C84A F69A 104(2) . . ?
F68A C84A C82 115.1(15) . . ?
F69A C84A C82 108.6(14) . . ?
F16 C61 F18 108.9(8) . . ?
F16 C61 C58A 112.1(9) . . ?
F16 C61 C58B 113.3(18) . . ?
F18 C61 C58A 110.8(9) . . ?
F18 C61 C58B 90.4(17) . . ?
F17 C61 F16 107.7(8) . . ?
F17 C61 F18 108.5(9) . . ?
F17 C61 C58A 108.7(9) . . ?
F17 C61 C58B 125.7(17) . . ?
O2 C58A C60A 110.1(11) . . ?
O2 C58A C61 107.8(11) . . ?
O2 C58A C59A 112.4(11) . . ?
C61 C58A C60A 103.5(11) . . ?
C61 C58A C59A 114.0(11) . . ?
C59A C58A C60A 108.6(11) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F66A C83A C82 103.6(14) . . ?
F65A C83A F66A 105(2) . . ?
F65A C83A C82 107.3(17) . . ?
F64A C83A F66A 115.5(18) . . ?
F64A C83A F65A 107.4(19) . . ?
F64A C83A C82 117.0(17) . . ?
F27A C65A C62A 109.7(11) . . ?
F26A C65A F27A 107.5(12) . . ?
F26A C65A C62A 113.2(12) . . ?
F26A C65A F25A 108.8(11) . . ?
F25A C65A F27A 107.7(12) . . ?
F25A C65A C62A 109.9(12) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C10 C13A H13A 109.5 . . ?
C10 C13A H13B 109.5 . . ?
C10 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
F22A C64A C62A 113.7(12) . . ?
F22A C64A F24A 105.9(13) . . ?
F23A C64A C62A 112.8(13) . . ?
F23A C64A F22A 105.9(13) . . ?
F23A C64A F24A 107.9(13) . . ?
F24A C64A C62A 110.2(12) . . ?
F10 C59A C58A 111.3(9) . . ?
F12A C59A F10 111.8(10) . . ?
F12A C59A F11A 109.8(11) . . ?
F12A C59A C58A 111.2(10) . . ?
F11A C59A F10 102.9(9) . . ?
F11A C59A C58A 109.6(11) . . ?
C10 C12A H12A 109.5 . . ?
C10 C12A H12B 109.5 . . ?
C10 C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
F20A C63A C62A 110.9(11) . . ?
F20A C63A F21A 104.8(12) . . ?
F19A C63A C62A 111.4(12) . . ?
F19A C63A F20A 110.3(12) . . ?
F19A C63A F21A 107.5(12) . . ?
F21A C63A C62A 111.8(11) . . ?
O1 C54A C57A 104.3(12) . . ?
O1 C54A C56A 115.0(12) . . ?
O1 C54A C55A 114.1(11) . . ?
C56A C54A C57A 108.4(13) . . ?
C56A C54A C55A 110.0(14) . . ?
C55A C54A C57A 104.1(12) . . ?
F7A C57A C54A 113.1(13) . . ?
F7A C57A F9A 116.0(15) . . ?
F8A C57A C54A 108.9(13) . . ?
F8A C57A F7A 102.6(14) . . ?
F8A C57A F9A 108.9(15) . . ?
F9A C57A C54A 107.1(12) . . ?
F5A C56A C54A 105.5(13) . . ?
F5A C56A F6A 115.3(17) . . ?
F6A C56A C54A 105.3(14) . . ?
F4A C56A C54A 113.1(15) . . ?
F4A C56A F5A 104.3(17) . . ?
F4A C56A F6A 113.2(13) . . ?
F2A C55A C54A 110.2(13) . . ?
F2A C55A F1A 110.9(14) . . ?
F2A C55A F3A 105.4(14) . . ?
F1A C55A C54A 113.2(12) . . ?
F1A C55A F3A 110.6(14) . . ?
F3A C55A C54A 106.1(13) . . ?
O1 C54B C57B 121(2) . . ?
O1 C54B C55B 110.5(19) . . ?
O1 C54B C56B 98.1(19) . . ?
C57B C54B C56B 104(2) . . ?
C55B C54B C57B 115(2) . . ?
C55B C54B C56B 106(2) . . ?
F7B C57B C54B 114.2(19) . . ?
F7B C57B F9B 94.8(16) . . ?
F8B C57B C54B 112.4(17) . . ?
F8B C57B F7B 114.6(18) . . ?
F8B C57B F9B 112(2) . . ?
F9B C57B C54B 107.4(17) . . ?
F2B C55B C54B 109(2) . . ?
F2B C55B F1B 111(2) . . ?
F2B C55B F3B 113(2) . . ?
F1B C55B C54B 112(2) . . ?
F1B C55B F3B 104(2) . . ?
F3B C55B C54B 107(2) . . ?
F5B C56B C54B 112(2) . . ?
F5B C56B F6B 101(2) . . ?
F6B C56B C54B 113(3) . . ?
F4B C56B C54B 119(3) . . ?
F4B C56B F5B 105(3) . . ?
F4B C56B F6B 105(2) . . ?
F10 C59B F12B 112(2) . . ?
F10 C59B C58B 116(2) . . ?
F11B C59B F10 104.3(17) . . ?
F11B C59B F12B 109(2) . . ?
F11B C59B C58B 113(2) . . ?
F12B C59B C58B 103(2) . . ?
O2 C58B C61 113(3) . . ?
O2 C58B C59B 109(3) . . ?
O2 C58B C60B 112(3) . . ?
C61 C58B C59B 111(3) . . ?
C61 C58B C60B 106(3) . . ?
C59B C58B C60B 106(3) . . ?
F13B C60B F15B 116(3) . . ?
F13B C60B F14B 109(3) . . ?
F13B C60B C58B 111(3) . . ?
F15B C60B C58B 102(3) . . ?
F14B C60B F15B 110(2) . . ?
F14B C60B C58B 109(3) . . ?
F27B C65B F25B 110.1(13) . . ?
F27B C65B C62B 104.8(16) . . ?
F25B C65B C62B 109.9(18) . . ?
F26B C65B F27B 116.8(15) . . ?
F26B C65B F25B 113.2(14) . . ?
F26B C65B C62B 101.1(16) . . ?
F24B C64B F22B 111.0(15) . . ?
F24B C64B F23B 108.5(14) . . ?
F24B C64B C62B 115.6(17) . . ?
F22B C64B C62B 105.2(16) . . ?
F23B C64B F22B 109.8(15) . . ?
F23B C64B C62B 106.6(19) . . ?
F19B C63B C62B 102.8(16) . . ?
F20B C63B F19B 110.6(14) . . ?
F20B C63B C62B 107.3(17) . . ?
F21B C63B F19B 113.0(14) . . ?
F21B C63B F20B 110.1(14) . . ?
F21B C63B C62B 112.8(17) . . ?
C64B C62B C65B 105.5(13) . . ?
C64B C62B C63B 108.0(13) . . ?
C63B C62B C65B 104.4(13) . . ?
O3B C62B C65B 111.2(18) . . ?
O3B C62B C64B 112.7(18) . . ?
O3B C62B C63B 114.3(17) . . ?
C85A C82 C84A 116.7(18) . . ?
C85A C82 C83A 108.5(16) . . ?
C83A C82 C84A 105.0(14) . . ?
C84B C82 C85B 95(2) . . ?
C83B C82 C85B 118(2) . . ?
C83B C82 C84B 111.5(16) . . ?
C85C C82 C84C 113(2) . . ?
C85C C82 C83C 108.6(19) . . ?
C84C C82 C83C 110(2) . . ?
O8B C82 C85B 104(2) . . ?
O8B C82 C84B 111.9(13) . . ?
O8B C82 C83B 114.9(14) . . ?
O8A C82 C85A 106(2) . . ?
O8A C82 C84A 111.6(12) . . ?
O8A C82 C83A 108.7(12) . . ?
F72B C85B C82 102(3) . . ?
F71B C85B F72B 100(3) . . ?
F71B C85B C82 108(3) . . ?
F67B C84B C82 112.7(19) . . ?
F68B C84B F67B 107(2) . . ?
F68B C84B C82 105.3(17) . . ?
F69B C84B F67B 109.0(19) . . ?
F69B C84B C82 113.8(19) . . ?
F69B C84B F68B 109(2) . . ?
F64B C83B C82 113(2) . . ?
F65B C83B F64B 109(3) . . ?
F65B C83B C82 110(2) . . ?
F70C C85C C82 106(2) . . ?
F70C C85C F71C 104(3) . . ?
F71C C85C C82 110(2) . . ?
F68C C84C C82 112(3) . . ?
F69C C84C C82 108(2) . . ?
F69C C84C F68C 113(3) . . ?
F66C C83C C82 115(2) . . ?
F65C C83C C82 120(3) . . ?
F65C C83C F66C 105(3) . . ?
C48A C44A Fe2 70.4(6) . . ?
C48A C44A C45A 102.9(12) . . ?
C48A C44A C49A 128.3(14) . . ?
C45A C44A Fe2 67.3(9) . . ?
C49A C44A Fe2 129.2(10) . . ?
C49A C44A C45A 128.6(15) . . ?
C44A C48A Fe2 69.5(6) . . ?
C44A C48A C53A 124.7(11) . . ?
C47A C48A Fe2 71.4(7) . . ?
C47A C48A C44A 110.5(12) . . ?
C47A C48A C53A 124.6(12) . . ?
C53A C48A Fe2 130.1(8) . . ?
C47A C46A Fe2 73.1(15) . . ?
C47A C46A C45A 112.7(17) . . ?
C47A C46A C51A 121.6(18) . . ?
C45A C46A Fe2 69.3(15) . . ?
C45A C46A C51A 125.7(16) . . ?
C51A C46A Fe2 126(2) . . ?
C48A C47A Fe2 69.2(7) . . ?
C48A C47A C52A 122.8(14) . . ?
C46A C47A Fe2 69.4(16) . . ?
C46A C47A C48A 107.0(15) . . ?
C46A C47A C52A 129.9(16) . . ?
C52A C47A Fe2 131.0(9) . . ?
C44A C45A Fe2 69.8(8) . . ?
C46A C45A Fe2 71.7(17) . . ?
C46A C45A C44A 106.9(14) . . ?
C46A C45A C50A 131.3(17) . . ?
C50A C45A Fe2 127.6(14) . . ?
C50A C45A C44A 121.6(16) . . ?
C47A C52A H52A 109.5 . . ?
C47A C52A H52B 109.5 . . ?
C47A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C48A C53A H53A 109.5 . . ?
C48A C53A H53B 109.5 . . ?
C48A C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C44A C49A H49A 109.5 . . ?
C44A C49A H49B 109.5 . . ?
C44A C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C46A C51A H51A 109.5 . . ?
C46A C51A H51B 109.5 . . ?
C46A C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C45A C50A H50A 109.5 . . ?
C45A C50A H50B 109.5 . . ?
C45A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C62B O3B Al1 147.1(16) . . ?
C66 O4B Al1 152(2) . . ?
C82 O8B Al2 148.8(11) . . ?
C82 O8A Al2 148.9(7) . . ?
C78 O7B Al2 149.9(13) . . ?
F58 C80A F60A 108.4(10) . . ?
F58 C80A C78 112.1(8) . . ?
F58 C80A F59A 101.1(10) . . ?
F60A C80A C78 110.5(9) . . ?
F60A C80A F59A 109.0(10) . . ?
F59A C80A C78 115.2(10) . . ?
F61B C81B C78 105.8(16) . . ?
F62B C81B C78 107.1(14) . . ?
F62B C81B F61B 105.4(18) . . ?
F63B C81B C78 110.4(14) . . ?
F63B C81B F61B 111.4(18) . . ?
F63B C81B F62B 116(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C13B H13D 109.5 . . ?
C10 C13B H13E 109.5 . . ?
C10 C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C10 C12B H12D 109.5 . . ?
C10 C12B H12E 109.5 . . ?
C10 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
F49C C76B C74 114.0(13) . . ?
F49C C76B F51B 102.2(18) . . ?
F49C C76B F50B 109.2(18) . . ?
F51B C76B C74 106.8(18) . . ?
F50B C76B C74 114.2(17) . . ?
F50B C76B F51B 110(2) . . ?
F54B C77B C74 109(4) . . ?
F53B C77B C74 117(3) . . ?
F53B C77B F54B 101(4) . . ?
F52B C77B C74 116(4) . . ?
F52B C77B F54B 99(4) . . ?
F52B C77B F53B 111(4) . . ?
O5 C70 C72 112(2) . . ?
O5 C70 C71B 111(2) . . ?
O5 C70 C73B 104(3) . . ?
C72 C70 C71B 103.1(12) . . ?
C72 C70 C73B 117.0(14) . . ?
C72 C70 C73A 101.0(9) . . ?
C71B C70 C73B 110.0(15) . . ?
C71A C70 C72 112.6(12) . . ?
C71A C70 C73A 109.6(14) . . ?
O5A C70 C72 113(3) . . ?
O5A C70 C71A 105(2) . . ?
O5A C70 C73A 116(2) . . ?
F43B C73B C70 105(2) . . ?
F44B C73B C70 106.2(19) . . ?
F44B C73B F43B 104(2) . . ?
F45B C73B C70 114(2) . . ?
F45B C73B F43B 108(2) . . ?
F45B C73B F44B 119(3) . . ?
F58 C80B C78 106.6(11) . . ?
F58 C80B F59B 121(2) . . ?
F58 C80B F60B 118.1(17) . . ?
F59B C80B C78 103.0(16) . . ?
F59B C80B F60B 100(2) . . ?
F60B C80B C78 107.0(14) . . ?
C44B C48B Fe2 73(2) . . ?
C44B C48B C53B 127(2) . . ?
C47B C48B Fe2 71(2) . . ?
C47B C48B C44B 109(2) . . ?
C47B C48B C53B 124(2) . . ?
C53B C48B Fe2 125(2) . . ?
C48B C44B Fe2 68.5(19) . . ?
C48B C44B C49B 126(2) . . ?
C45B C44B Fe2 75(3) . . ?
C45B C44B C48B 106(3) . . ?
C45B C44B C49B 127(2) . . ?
C49B C44B Fe2 130(2) . . ?
C44B C45B Fe2 68(2) . . ?
C44B C45B C50B 124(2) . . ?
C46B C45B Fe2 69(4) . . ?
C46B C45B C44B 110(3) . . ?
C46B C45B C50B 125(2) . . ?
C50B C45B Fe2 128(4) . . ?
C45B C46B Fe2 75(4) . . ?
C45B C46B C47B 107(3) . . ?
C45B C46B C51B 128(2) . . ?
C47B C46B Fe2 69(3) . . ?
C47B C46B C51B 125(2) . . ?
C51B C46B Fe2 130(6) . . ?
C48B C47B Fe2 70(2) . . ?
C48B C47B C52B 127(2) . . ?
C46B C47B Fe2 73(4) . . ?
C46B C47B C48B 108(3) . . ?
C46B C47B C52B 125(2) . . ?
C52B C47B Fe2 119(2) . . ?
C47B C52B H52D 109.5 . . ?
C47B C52B H52E 109.5 . . ?
C47B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C46B C51B H51D 109.5 . . ?
C46B C51B H51E 109.5 . . ?
C46B C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C45B C50B H50D 109.5 . . ?
C45B C50B H50E 109.5 . . ?
C45B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C44B C49B H49D 109.5 . . ?
C44B C49B H49E 109.5 . . ?
C44B C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C48B C53B H53D 109.5 . . ?
C48B C53B H53E 109.5 . . ?
C48B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
F37A C71A C70 109.5(18) . . ?
F37A C71A F38A 110(2) . . ?
F37A C71A F39A 109.7(19) . . ?
F38A C71A C70 109.3(15) . . ?
F39A C71A C70 112(2) . . ?
F39A C71A F38A 106(2) . . ?
F44A C73A C70 112.7(16) . . ?
F44A C73A F45A 105(2) . . ?
F43A C73A C70 115(2) . . ?
F43A C73A F44A 111(2) . . ?
F43A C73A F45A 106.7(19) . . ?
F45A C73A C70 105.2(16) . . ?
C70 O5A Al2 145(4) . . ?

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
Sb1 C5 C4 C3 77.0(5) . . . . ?
Sb1 C5 C4 C14 -117.0(6) . . . . ?
Sb1 C5 C1 C2 -73.0(5) . . . . ?
Sb1 C5 C1 C6 112.3(6) . . . . ?
Sb1 C4 C3 C2 66.3(5) . . . . ?
Sb1 C4 C14 C16 -40.5(8) . . . . ?
Sb1 C4 C14 C15 82.4(7) . . . . ?
Sb1 C4 C14 C17 -159.2(5) . . . . ?
Sb1 C1 C6 C7 82.5(8) . . . . ?
Sb1 C1 C6 C8 -38.4(8) . . . . ?
Sb1 C1 C6 C9 -161.0(6) . . . . ?
Sb2 C22 C18 C19 -73.1(4) . . . . ?
Sb2 C22 C18 C23 117.9(5) . . . . ?
Sb2 C22 C21 C20 77.6(4) . . . . ?
Sb2 C22 C21 C31 -119.3(6) . . . . ?
Sb2 C18 C23 C25 45.9(7) . . . . ?
Sb2 C18 C23 C24 -74.3(8) . . . . ?
Sb2 C18 C23 C26 162.8(5) . . . . ?
Sb2 C21 C31 C34 -44.0(8) . . . . ?
Sb2 C21 C31 C33 78.6(7) . . . . ?
Sb2 C21 C31 C32 -162.5(5) . . . . ?
Fe1 C36 C35 C39 60.5(5) . . . . ?
Fe1 C36 C35 C40 -122.2(9) . . . . ?
Fe1 C36 C37 C38 -60.5(5) . . . . ?
Fe1 C36 C37 C42 123.1(8) . . . . ?
Fe1 C39 C35 C36 -61.3(5) . . . . ?
Fe1 C39 C35 C40 121.5(9) . . . . ?
Fe1 C39 C38 C37 60.6(5) . . . . ?
Fe1 C39 C38 C43 -123.0(9) . . . . ?
Fe1 C37 C38 C39 -59.4(5) . . . . ?
Fe1 C37 C38 C43 124.2(8) . . . . ?
Fe2 C44A C48A C47A 59.8(8) . . . . ?
Fe2 C44A C48A C53A -125.3(11) . . . . ?
Fe2 C44A C45A C46A -63(2) . . . . ?
Fe2 C44A C45A C50A 122.5(18) . . . . ?
Fe2 C48A C47A C46A 59.4(19) . . . . ?
Fe2 C48A C47A C52A -126.2(12) . . . . ?
Fe2 C46A C47A C48A -59.3(12) . . . . ?
Fe2 C46A C47A C52A 126.9(17) . . . . ?
Fe2 C46A C45A C44A 61.3(13) . . . . ?
Fe2 C46A C45A C50A -124(3) . . . . ?
Fe2 C48B C44B C45B -67(3) . . . . ?
Fe2 C48B C44B C49B 125(4) . . . . ?
Fe2 C48B C47B C46B 64(5) . . . . ?
Fe2 C48B C47B C52B -112(4) . . . . ?
Fe2 C44B C45B C46B -55(6) . . . . ?
Fe2 C44B C45B C50B 122(5) . . . . ?
Fe2 C45B C46B C47B -62(5) . . . . ?
Fe2 C45B C46B C51B 129(9) . . . . ?
Fe2 C46B C47B C48B -62(3) . . . . ?
Fe2 C46B C47B C52B 115(4) . . . . ?
Al2 O6 C74 C76A 44.9(14) . . . . ?
Al2 O6 C74 C77A -75.5(15) . . . . ?
Al2 O6 C74 C75 164.9(9) . . . . ?
Al2 O6 C74 C76B 36.1(17) . . . . ?
Al2 O6 C74 C77B -81(3) . . . . ?
Al2 O5 C70 C72 -4(7) . . . . ?
Al2 O5 C70 C71B 111(6) . . . . ?
Al2 O5 C70 C73B -131(6) . . . . ?
Al2 O7A C78 C79 44.1(14) . . . . ?
Al2 O7A C78 C81A 162.0(11) . . . . ?
Al2 O7A C78 C80A -79.9(13) . . . . ?
Al1 O2 C58A C60A 62.3(19) . . . . ?
Al1 O2 C58A C61 174.5(9) . . . . ?
Al1 O2 C58A C59A -59(2) . . . . ?
Al1 O2 C58B C61 -169.3(15) . . . . ?
Al1 O2 C58B C59B 68(5) . . . . ?
Al1 O2 C58B C60B -50(6) . . . . ?
Al1 O1 C54A C57A -90(2) . . . . ?
Al1 O1 C54A C56A 151.4(15) . . . . ?
Al1 O1 C54A C55A 23(3) . . . . ?
Al1 O1 C54B C57B -136(5) . . . . ?
Al1 O1 C54B C55B 3(7) . . . . ?
Al1 O1 C54B C56B 113(6) . . . . ?
Al1 O4A C66 C67 144(3) . . . . ?
Al1 O4A C66 C68 -102(3) . . . . ?
Al1 O4A C66 C69 17(3) . . . . ?
Al1 O3A C62A C65A 87.2(19) . . . . ?
Al1 O3A C62A C64A -35(2) . . . . ?
Al1 O3A C62A C63A -151.0(14) . . . . ?
F28 C67 C66 O4A 167.8(10) . . . . ?
F28 C67 C66 C68 59.1(8) . . . . ?
F28 C67 C66 C69 -59.5(8) . . . . ?
F28 C67 C66 O4B -171.9(10) . . . . ?
F42 C72 C70 O5 -151.2(18) . . . . ?
F42 C72 C70 C71B 89.6(11) . . . . ?
F42 C72 C70 C73B -31.3(17) . . . . ?
F42 C72 C70 C71A 75.0(12) . . . . ?
F42 C72 C70 C73A -41.9(14) . . . . ?
F42 C72 C70 O5A -166.2(17) . . . . ?
O2 Al1 O1 C54A -168.4(18) . . . . ?
O2 Al1 O1 C54B -137(6) . . . . ?
O2 Al1 O4A C66 46(3) . . . . ?
O2 Al1 O3A C62A 85.0(17) . . . . ?
O2 Al1 O3B C62B -164(3) . . . . ?
O2 Al1 O4B C66 -27(4) . . . . ?
O2 C58A C59A F10 169.0(10) . . . . ?
O2 C58A C59A F12A 43.7(15) . . . . ?
O2 C58A C59A F11A -77.9(13) . . . . ?
O2 C58B C60B F13B -161(3) . . . . ?
O2 C58B C60B F15B 75(3) . . . . ?
O2 C58B C60B F14B -40(4) . . . . ?
O6 Al2 O5 C70 -159(5) . . . . ?
O6 Al2 O7A C78 -74.5(12) . . . . ?
O6 Al2 O8B C82 71(3) . . . . ?
O6 Al2 O8A C82 -46.3(15) . . . . ?
O6 Al2 O7B C78 47(2) . . . . ?
O6 Al2 O5A C70 163(6) . . . . ?
O6 C74 C76A F49C -80.7(9) . . . . ?
O6 C74 C76A F51A 39.6(10) . . . . ?
O6 C74 C76A F50A 156.7(8) . . . . ?
O6 C74 C77A F54A 42.8(13) . . . . ?
O6 C74 C77A F53A 164.9(10) . . . . ?
O6 C74 C77A F52A -75.5(13) . . . . ?
O6 C74 C75 F47C 44.3(10) . . . . ?
O6 C74 C75 F46C 166.9(8) . . . . ?
O6 C74 C75 F48C -74.6(9) . . . . ?
O6 C74 C76B F49C -52(2) . . . . ?
O6 C74 C76B F51B 59.7(17) . . . . ?
O6 C74 C76B F50B -178.8(16) . . . . ?
O6 C74 C77B F54B 48(3) . . . . ?
O6 C74 C77B F53B 162(4) . . . . ?
O6 C74 C77B F52B -64(4) . . . . ?
O5 Al2 O6 C74 20.4(18) . . . . ?
O5 Al2 O7A C78 166(2) . . . . ?
O5 Al2 O8A C82 77(3) . . . . ?
O5 C70 C73B F43B -168(3) . . . . ?
O5 C70 C73B F44B 83(3) . . . . ?
O5 C70 C73B F45B -50(3) . . . . ?
F29 C67 C66 O4A -73.3(11) . . . . ?
F29 C67 C66 C68 178.0(7) . . . . ?
F29 C67 C66 C69 59.4(9) . . . . ?
F29 C67 C66 O4B -53.0(12) . . . . ?
O1 Al1 O2 C58A -32.2(16) . . . . ?
O1 Al1 O2 C58B -87(4) . . . . ?
O1 Al1 O4A C66 -78(3) . . . . ?
O1 Al1 O3A C62A -158.0(16) . . . . ?
O1 Al1 O3B C62B -41(3) . . . . ?
O1 Al1 O4B C66 -143(4) . . . . ?
O1 C54A C57A F7A -156.3(13) . . . . ?
O1 C54A C57A F8A -42.9(15) . . . . ?
O1 C54A C57A F9A 74.6(14) . . . . ?
O1 C54A C56A F5A -54(2) . . . . ?
O1 C54A C56A F6A 67.9(16) . . . . ?
O1 C54A C56A F4A -168.0(14) . . . . ?
O1 C54A C55A F2A -30.8(18) . . . . ?
O1 C54A C55A F1A -155.6(13) . . . . ?
O1 C54A C55A F3A 82.8(15) . . . . ?
O1 C54B C57B F7B -163(2) . . . . ?
O1 C54B C57B F8B -31(3) . . . . ?
O1 C54B C57B F9B 93(2) . . . . ?
O1 C54B C55B F2B -57(3) . . . . ?
O1 C54B C55B F1B 180(2) . . . . ?
O1 C54B C55B F3B 66(3) . . . . ?
O1 C54B C56B F5B -33(3) . . . . ?
O1 C54B C56B F6B 80(2) . . . . ?
O1 C54B C56B F4B -156(3) . . . . ?
O4A Al1 O2 C58A -161.4(16) . . . . ?
O4A Al1 O1 C54A -45(2) . . . . ?
O4A Al1 O3A C62A -33.9(19) . . . . ?
O4A C66 C68 F31 64.7(16) . . . . ?
O4A C66 C68 F33A -27.2(17) . . . . ?
O4A C66 C68 F32A -155.5(19) . . . . ?
O4A C66 C69 F34A -155.3(15) . . . . ?
O4A C66 C69 F36A 98.9(16) . . . . ?
O4A C66 C69 F35A -41(2) . . . . ?
F30 C67 C66 O4A 47.3(11) . . . . ?
F30 C67 C66 C68 -61.4(9) . . . . ?
F30 C67 C66 C69 -180.0(7) . . . . ?
F30 C67 C66 O4B 67.6(11) . . . . ?
F16 C61 C58A O2 170.8(9) . . . . ?
F16 C61 C58A C60A -72.6(12) . . . . ?
F16 C61 C58A C59A 45.3(15) . . . . ?
F16 C61 C58B O2 -163.6(19) . . . . ?
F16 C61 C58B C59B -41(3) . . . . ?
F16 C61 C58B C60B 73(3) . . . . ?
F10 C59B C58B O2 -157.4(19) . . . . ?
F10 C59B C58B C61 78(3) . . . . ?
F10 C59B C58B C60B -37(3) . . . . ?
F15A C60A C58A O2 160.1(10) . . . . ?
F15A C60A C58A C61 45.1(14) . . . . ?
F15A C60A C58A C59A -76.4(13) . . . . ?
O7A Al2 O6 C74 -97.2(12) . . . . ?
O7A Al2 O5 C70 -39(6) . . . . ?
O7A Al2 O8A C82 -165.9(13) . . . . ?
O7A C78 C79 F56 67.2(8) . . . . ?
O7A C78 C79 F57 -51.0(9) . . . . ?
O7A C78 C79 F55 -172.4(7) . . . . ?
O7A C78 C81A F61A 73.9(12) . . . . ?
O7A C78 C81A F62A -45.4(12) . . . . ?
O7A C78 C81A F63A -166.2(11) . . . . ?
O7A C78 C80A F58 -44.0(11) . . . . ?
O7A C78 C80A F60A 77.1(10) . . . . ?
O7A C78 C80A F59A -158.8(10) . . . . ?
C5 C4 C3 Sb1 -67.4(4) . . . . ?
C5 C4 C3 C2 -1.1(8) . . . . ?
C5 C4 C14 C16 47.2(9) . . . . ?
C5 C4 C14 C15 170.1(7) . . . . ?
C5 C4 C14 C17 -71.4(8) . . . . ?
C5 C1 C6 C7 6.2(10) . . . . ?
C5 C1 C6 C8 -114.7(8) . . . . ?
C5 C1 C6 C9 122.7(8) . . . . ?
F40 C72 C70 O5 79.0(19) . . . . ?
F40 C72 C70 C71B -40.2(12) . . . . ?
F40 C72 C70 C73B -161.1(15) . . . . ?
F40 C72 C70 C71A -54.9(12) . . . . ?
F40 C72 C70 C73A -171.7(13) . . . . ?
F40 C72 C70 O5A 64.0(18) . . . . ?
C19 C20 C21 Sb2 65.5(5) . . . . ?
C19 C20 C21 C22 -2.2(7) . . . . ?
C19 C20 C21 C31 -164.7(6) . . . . ?
C19 C18 C23 C25 163.0(7) . . . . ?
C19 C18 C23 C24 42.8(11) . . . . ?
C19 C18 C23 C26 -80.1(9) . . . . ?
F39B C71B C70 O5 -163(3) . . . . ?
F39B C71B C70 C72 -42.4(19) . . . . ?
F39B C71B C70 C73B 83(2) . . . . ?
C22 C18 C23 C25 -31.8(8) . . . . ?
C22 C18 C23 C24 -151.9(7) . . . . ?
C22 C18 C23 C26 85.1(7) . . . . ?
C22 C21 C31 C34 45.1(9) . . . . ?
C22 C21 C31 C33 167.6(7) . . . . ?
C22 C21 C31 C32 -73.4(8) . . . . ?
F37B C71B C70 O5 75(3) . . . . ?
F37B C71B C70 C72 -164.7(16) . . . . ?
F37B C71B C70 C73B -39(2) . . . . ?
C20 C19 C18 Sb2 -59.7(4) . . . . ?
C20 C19 C18 C22 1.8(7) . . . . ?
C20 C19 C18 C23 168.0(7) . . . . ?
C20 C19 C27 C29 115.2(7) . . . . ?
C20 C19 C27 C30 -2.8(8) . . . . ?
C20 C19 C27 C28 -120.8(7) . . . . ?
C20 C21 C31 C34 -155.6(7) . . . . ?
C20 C21 C31 C33 -33.0(10) . . . . ?
C20 C21 C31 C32 85.9(8) . . . . ?
C18 C19 C20 C21 0.3(7) . . . . ?
C18 C19 C27 C29 -61.4(9) . . . . ?
C18 C19 C27 C30 -179.5(6) . . . . ?
C18 C19 C27 C28 62.5(9) . . . . ?
C18 C22 C21 Sb2 -74.3(4) . . . . ?
C18 C22 C21 C20 3.3(7) . . . . ?
C18 C22 C21 C31 166.4(6) . . . . ?
O3A Al1 O2 C58A 80.4(16) . . . . ?
O3A Al1 O1 C54A 71.7(19) . . . . ?
O3A Al1 O4A C66 168(3) . . . . ?
O3A C62A C65A F27A -46.6(17) . . . . ?
O3A C62A C65A F26A -166.5(11) . . . . ?
O3A C62A C65A F25A 71.6(15) . . . . ?
O3A C62A C64A F22A -156.4(13) . . . . ?
O3A C62A C64A F23A -35.8(17) . . . . ?
O3A C62A C64A F24A 84.9(15) . . . . ?
O3A C62A C63A F20A 73.7(14) . . . . ?
O3A C62A C63A F19A -49.6(14) . . . . ?
O3A C62A C63A F21A -169.8(12) . . . . ?
C2 C1 C6 C7 -166.5(9) . . . . ?
C2 C1 C6 C8 72.5(12) . . . . ?
C2 C1 C6 C9 -50.0(12) . . . . ?
C67 C66 C68 F31 177.0(8) . . . . ?
C67 C66 C68 F33A 85.1(10) . . . . ?
C67 C66 C68 F32A -43.2(16) . . . . ?
C67 C66 C68 F32B -73.3(10) . . . . ?
C67 C66 C68 F33B 36.8(10) . . . . ?
C67 C66 C69 F34A 79.4(9) . . . . ?
C67 C66 C69 F36A -26.4(12) . . . . ?
C67 C66 C69 F35A -166.4(14) . . . . ?
C67 C66 C69 F35B 168.8(10) . . . . ?
C67 C66 C69 F34B 36.5(14) . . . . ?
C67 C66 C69 F36B -84.5(8) . . . . ?
C67 C66 O4B Al1 -155(4) . . . . ?
C21 C22 C18 Sb2 69.9(4) . . . . ?
C21 C22 C18 C19 -3.2(7) . . . . ?
C21 C22 C18 C23 -172.2(5) . . . . ?
C4 C5 C1 Sb1 70.3(4) . . . . ?
C4 C5 C1 C2 -2.7(8) . . . . ?
C4 C5 C1 C6 -177.4(6) . . . . ?
F67A C84A C82 C85A -47(3) . . . . ?
F67A C84A C82 C83A 73.1(18) . . . . ?
F67A C84A C82 O8A -169.3(13) . . . . ?
C68 C66 C69 F34A -39.6(9) . . . . ?
C68 C66 C69 F36A -145.4(10) . . . . ?
C68 C66 C69 F35A 74.6(16) . . . . ?
C68 C66 C69 F35B 49.7(12) . . . . ?
C68 C66 C69 F34B -82.5(13) . . . . ?
C68 C66 C69 F36B 156.5(8) . . . . ?
C68 C66 O4B Al1 -32(5) . . . . ?
F66A C83A C82 C85A -155(2) . . . . ?
F66A C83A C82 C84A 80(2) . . . . ?
F66A C83A C82 O8A -39.6(19) . . . . ?
F18 C61 C58A O2 49.0(13) . . . . ?
F18 C61 C58A C60A 165.5(9) . . . . ?
F18 C61 C58A C59A -76.6(13) . . . . ?
F18 C61 C58B O2 86(2) . . . . ?
F18 C61 C58B C59B -152(2) . . . . ?
F18 C61 C58B C60B -37(3) . . . . ?
C27 C19 C20 C21 -177.1(6) . . . . ?
C27 C19 C18 Sb2 117.4(6) . . . . ?
C27 C19 C18 C22 178.9(6) . . . . ?
C27 C19 C18 C23 -14.9(12) . . . . ?
F71A C85A C82 C84A -140(2) . . . . ?
F71A C85A C82 C83A 101(2) . . . . ?
F71A C85A C82 O8A -15(2) . . . . ?
C3 C2 C1 Sb1 -59.4(5) . . . . ?
C3 C2 C1 C5 2.1(8) . . . . ?
C3 C2 C1 C6 175.4(8) . . . . ?
C3 C2 C10 C13A 146.4(9) . . . . ?
C3 C2 C10 C12A -90.9(9) . . . . ?
C3 C2 C10 C11 20.5(11) . . . . ?
C3 C2 C10 C13B 121.2(17) . . . . ?
C3 C2 C10 C12B -138(2) . . . . ?
C3 C4 C14 C16 -149.7(7) . . . . ?
C3 C4 C14 C15 -26.8(10) . . . . ?
C3 C4 C14 C17 91.6(8) . . . . ?
C1 C5 C4 Sb1 -74.7(5) . . . . ?
C1 C5 C4 C3 2.4(7) . . . . ?
C1 C5 C4 C14 168.3(6) . . . . ?
C1 C2 C3 Sb1 56.6(5) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C1 C2 C10 C13A -36.5(14) . . . . ?
C1 C2 C10 C12A 86.2(11) . . . . ?
C1 C2 C10 C11 -162.4(8) . . . . ?
C1 C2 C10 C13B -61.7(18) . . . . ?
C1 C2 C10 C12B 39(3) . . . . ?
F13A C60A C58A O2 -79.6(13) . . . . ?
F13A C60A C58A C61 165.4(9) . . . . ?
F13A C60A C58A C59A 43.9(13) . . . . ?
C14 C4 C3 Sb1 127.1(7) . . . . ?
C14 C4 C3 C2 -166.6(7) . . . . ?
C36 C37 C38 Fe1 60.3(5) . . . . ?
C36 C37 C38 C39 0.8(8) . . . . ?
C36 C37 C38 C43 -175.6(8) . . . . ?
F70A C85A C82 C84A -34(4) . . . . ?
F70A C85A C82 C83A -152(3) . . . . ?
F70A C85A C82 O8A 91(3) . . . . ?
F68A C84A C82 C85A -167(2) . . . . ?
F68A C84A C82 C83A -47(2) . . . . ?
F68A C84A C82 O8A 71(2) . . . . ?
F14A C60A C58A O2 35.6(15) . . . . ?
F14A C60A C58A C61 -79.4(13) . . . . ?
F14A C60A C58A C59A 159.1(11) . . . . ?
C35 C36 C37 Fe1 59.8(5) . . . . ?
C35 C36 C37 C38 -0.7(8) . . . . ?
C35 C36 C37 C42 -177.2(7) . . . . ?
C35 C39 C38 Fe1 -61.3(6) . . . . ?
C35 C39 C38 C37 -0.7(9) . . . . ?
C35 C39 C38 C43 175.7(8) . . . . ?
C79 C78 C81A F61A -164.3(9) . . . . ?
C79 C78 C81A F62A 76.4(11) . . . . ?
C79 C78 C81A F63A -44.4(14) . . . . ?
C79 C78 O7B Al2 -76(2) . . . . ?
C79 C78 C80A F58 -170.3(8) . . . . ?
C79 C78 C80A F60A -49.2(10) . . . . ?
C79 C78 C80A F59A 74.9(11) . . . . ?
C79 C78 C81B F61B -165.0(13) . . . . ?
C79 C78 C81B F62B 83.0(15) . . . . ?
C79 C78 C81B F63B -44.3(19) . . . . ?
C79 C78 C80B F58 -155.2(11) . . . . ?
C79 C78 C80B F59B 76.8(19) . . . . ?
C79 C78 C80B F60B -28.0(17) . . . . ?
C37 C36 C35 Fe1 -60.2(5) . . . . ?
C37 C36 C35 C39 0.3(9) . . . . ?
C37 C36 C35 C40 177.5(8) . . . . ?
C76A C74 C77A F54A -78.1(11) . . . . ?
C76A C74 C77A F53A 44.1(15) . . . . ?
C76A C74 C77A F52A 163.6(10) . . . . ?
C76A C74 C75 F47C 163.1(8) . . . . ?
C76A C74 C75 F46C -74.3(10) . . . . ?
C76A C74 C75 F48C 44.1(10) . . . . ?
C69 C66 C68 F31 -62.9(10) . . . . ?
C69 C66 C68 F33A -154.8(9) . . . . ?
C69 C66 C68 F32A 76.9(15) . . . . ?
C69 C66 C68 F32B 46.8(10) . . . . ?
C69 C66 C68 F33B 156.8(8) . . . . ?
C69 C66 O4B Al1 88(4) . . . . ?
C41 C36 C35 Fe1 122.3(7) . . . . ?
C41 C36 C35 C39 -177.2(7) . . . . ?
C41 C36 C35 C40 0.1(13) . . . . ?
C41 C36 C37 Fe1 -122.7(7) . . . . ?
C41 C36 C37 C38 176.8(7) . . . . ?
C41 C36 C37 C42 0.3(12) . . . . ?
C77A C74 C76A F49C 44.1(11) . . . . ?
C77A C74 C76A F51A 164.4(10) . . . . ?
C77A C74 C76A F50A -78.6(12) . . . . ?
C77A C74 C75 F47C -80.0(9) . . . . ?
C77A C74 C75 F46C 42.6(11) . . . . ?
C77A C74 C75 F48C 161.0(8) . . . . ?
C72 C70 C73B F43B 68(2) . . . . ?
C72 C70 C73B F44B -42(3) . . . . ?
C72 C70 C73B F45B -174(2) . . . . ?
C72 C70 C71A F37A -161.2(15) . . . . ?
C72 C70 C71A F38A 78(2) . . . . ?
C72 C70 C71A F39A -39.3(19) . . . . ?
C72 C70 C73A F44A -47(2) . . . . ?
C72 C70 C73A F43A 81.4(18) . . . . ?
C72 C70 C73A F45A -161.6(17) . . . . ?
C72 C70 O5A Al2 43(7) . . . . ?
C75 C74 C76A F49C 160.6(7) . . . . ?
C75 C74 C76A F51A -79.1(10) . . . . ?
C75 C74 C76A F50A 38.0(11) . . . . ?
C75 C74 C77A F54A 163.1(9) . . . . ?
C75 C74 C77A F53A -74.7(14) . . . . ?
C75 C74 C77A F52A 44.8(13) . . . . ?
C75 C74 C76B F49C 179.8(13) . . . . ?
C75 C74 C76B F51B -68.1(16) . . . . ?
C75 C74 C76B F50B 53(2) . . . . ?
C75 C74 C77B F54B 161(2) . . . . ?
C75 C74 C77B F53B -85(4) . . . . ?
C75 C74 C77B F52B 50(4) . . . . ?
C10 C2 C3 Sb1 -125.7(7) . . . . ?
C10 C2 C3 C4 177.1(7) . . . . ?
C10 C2 C1 Sb1 123.2(9) . . . . ?
C10 C2 C1 C5 -175.3(8) . . . . ?
C10 C2 C1 C6 -2.0(15) . . . . ?
C71B C70 C73B F43B -49(2) . . . . ?
C71B C70 C73B F44B -159(2) . . . . ?
C71B C70 C73B F45B 68(3) . . . . ?
C44 C39 C35 Fe1 -123.6(9) . . . . ?
C44 C39 C35 C36 175.1(8) . . . . ?
C44 C39 C35 C40 -2.1(14) . . . . ?
C44 C39 C38 Fe1 123.8(8) . . . . ?
C44 C39 C38 C37 -175.6(7) . . . . ?
C44 C39 C38 C43 0.8(14) . . . . ?
C38 C39 C35 Fe1 61.5(5) . . . . ?
C38 C39 C35 C36 0.2(9) . . . . ?
C38 C39 C35 C40 -176.9(8) . . . . ?
C42 C37 C38 Fe1 -123.3(8) . . . . ?
C42 C37 C38 C39 177.3(8) . . . . ?
C42 C37 C38 C43 0.9(13) . . . . ?
C81A C78 C79 F56 -50.0(9) . . . . ?
C81A C78 C79 F57 -168.3(8) . . . . ?
C81A C78 C79 F55 70.3(10) . . . . ?
C81A C78 C80A F58 72.9(11) . . . . ?
C81A C78 C80A F60A -166.0(9) . . . . ?
C81A C78 C80A F59A -41.9(12) . . . . ?
C60A C58A C59A F10 46.9(14) . . . . ?
C60A C58A C59A F12A -78.4(13) . . . . ?
C60A C58A C59A F11A 160.1(11) . . . . ?
F69A C84A C82 C85A 77(3) . . . . ?
F69A C84A C82 C83A -162.6(19) . . . . ?
F69A C84A C82 O8A -45(2) . . . . ?
C85A C82 O8A Al2 -137.3(16) . . . . ?
C84A C82 O8A Al2 -9.2(18) . . . . ?
C61 C58A C59A F10 -67.9(14) . . . . ?
C61 C58A C59A F12A 166.8(11) . . . . ?
C61 C58A C59A F11A 45.2(15) . . . . ?
C61 C58B C60B F13B -37(4) . . . . ?
C61 C58B C60B F15B -161(2) . . . . ?
C61 C58B C60B F14B 83(3) . . . . ?
C83A C82 O8A Al2 106.1(17) . . . . ?
C65A C62A C64A F22A 78.1(16) . . . . ?
C65A C62A C64A F23A -161.3(12) . . . . ?
C65A C62A C64A F24A -40.6(16) . . . . ?
C65A C62A C63A F20A -162.1(12) . . . . ?
C65A C62A C63A F19A 74.6(14) . . . . ?
C65A C62A C63A F21A -45.6(17) . . . . ?
F65A C83A C82 C85A -44(3) . . . . ?
F65A C83A C82 C84A -169(2) . . . . ?
F65A C83A C82 O8A 71(2) . . . . ?
C64A C62A C65A F27A 76.0(15) . . . . ?
C64A C62A C65A F26A -44.0(16) . . . . ?
C64A C62A C65A F25A -165.9(11) . . . . ?
C64A C62A C63A F20A -43.2(15) . . . . ?
C64A C62A C63A F19A -166.4(11) . . . . ?
C64A C62A C63A F21A 73.3(15) . . . . ?
C63A C62A C65A F27A -165.4(12) . . . . ?
C63A C62A C65A F26A 74.6(16) . . . . ?
C63A C62A C65A F25A -47.2(15) . . . . ?
C63A C62A C64A F22A -42.1(17) . . . . ?
C63A C62A C64A F23A 78.5(15) . . . . ?
C63A C62A C64A F24A -160.8(11) . . . . ?
F72A C85A C82 C84A 105(3) . . . . ?
F72A C85A C82 C83A -14(4) . . . . ?
F72A C85A C82 O8A -130(3) . . . . ?
C57A C54A C56A F5A -170.7(15) . . . . ?
C57A C54A C56A F6A -48.3(16) . . . . ?
C57A C54A C56A F4A 75.8(19) . . . . ?
C57A C54A C55A F2A 82.2(14) . . . . ?
C57A C54A C55A F1A -42.6(17) . . . . ?
C57A C54A C55A F3A -164.1(11) . . . . ?
C56A C54A C57A F7A -33.3(18) . . . . ?
C56A C54A C57A F8A 80.1(16) . . . . ?
C56A C54A C57A F9A -162.4(13) . . . . ?
C56A C54A C55A F2A -161.9(13) . . . . ?
C56A C54A C55A F1A 73.3(17) . . . . ?
C56A C54A C55A F3A -48.2(14) . . . . ?
C55A C54A C57A F7A 83.8(15) . . . . ?
C55A C54A C57A F8A -162.8(12) . . . . ?
C55A C54A C57A F9A -45.3(15) . . . . ?
C55A C54A C56A F5A 76.1(17) . . . . ?
C55A C54A C56A F6A -161.5(12) . . . . ?
C55A C54A C56A F4A -37.4(19) . . . . ?
C57B C54B C55B F2B 85(3) . . . . ?
C57B C54B C55B F1B -39(4) . . . . ?
C57B C54B C55B F3B -153(2) . . . . ?
C57B C54B C56B F5B -158(2) . . . . ?
C57B C54B C56B F6B -45(3) . . . . ?
C57B C54B C56B F4B 79(3) . . . . ?
C55B C54B C57B F7B 60(3) . . . . ?
C55B C54B C57B F8B -167(2) . . . . ?
C55B C54B C57B F9B -44(3) . . . . ?
C55B C54B C56B F5B 81(3) . . . . ?
C55B C54B C56B F6B -166(2) . . . . ?
C55B C54B C56B F4B -42(4) . . . . ?
C56B C54B C57B F7B -55(3) . . . . ?
C56B C54B C57B F8B 78(3) . . . . ?
C56B C54B C57B F9B -159(2) . . . . ?
C56B C54B C55B F2B -162(2) . . . . ?
C56B C54B C55B F1B 75(3) . . . . ?
C56B C54B C55B F3B -39(3) . . . . ?
F17 C61 C58A O2 -70.2(12) . . . . ?
F17 C61 C58A C60A 46.4(12) . . . . ?
F17 C61 C58A C59A 164.3(10) . . . . ?
F17 C61 C58B O2 -28(4) . . . . ?
F17 C61 C58B C59B 94(3) . . . . ?
F17 C61 C58B C60B -151(2) . . . . ?
F11B C59B C58B O2 -37(3) . . . . ?
F11B C59B C58B C61 -161.3(19) . . . . ?
F11B C59B C58B C60B 84(3) . . . . ?
F12B C59B C58B O2 80(3) . . . . ?
F12B C59B C58B C61 -44(3) . . . . ?
F12B C59B C58B C60B -159(2) . . . . ?
C59B C58B C60B F13B 80(4) . . . . ?
C59B C58B C60B F15B -43(3) . . . . ?
C59B C58B C60B F14B -159(2) . . . . ?
F27B C65B C62B C64B 169.3(15) . . . . ?
F27B C65B C62B C63B -77.0(17) . . . . ?
F27B C65B C62B O3B 46.8(18) . . . . ?
F24B C64B C62B C65B 39.3(19) . . . . ?
F24B C64B C62B C63B -71.9(17) . . . . ?
F24B C64B C62B O3B 160.9(18) . . . . ?
F25B C65B C62B C64B -72.3(16) . . . . ?
F25B C65B C62B C63B 41.4(17) . . . . ?
F25B C65B C62B O3B 165.1(17) . . . . ?
F22B C64B C62B C65B 162.1(15) . . . . ?
F22B C64B C62B C63B 50.9(19) . . . . ?
F22B C64B C62B O3B -76(2) . . . . ?
F23B C64B C62B C65B -81.3(18) . . . . ?
F23B C64B C62B C63B 167.5(15) . . . . ?
F23B C64B C62B O3B 40(2) . . . . ?
F19B C63B C62B C65B 41.8(17) . . . . ?
F19B C63B C62B C64B 153.7(14) . . . . ?
F19B C63B C62B O3B -80(2) . . . . ?
F26B C65B C62B C64B 47.5(18) . . . . ?
F26B C65B C62B C63B 161.2(14) . . . . ?
F26B C65B C62B O3B -75.1(17) . . . . ?
F20B C63B C62B C65B 158.5(14) . . . . ?
F20B C63B C62B C64B -89.6(18) . . . . ?
F20B C63B C62B O3B 37(2) . . . . ?
F21B C63B C62B C65B -80.1(16) . . . . ?
F21B C63B C62B C64B 31.8(19) . . . . ?
F21B C63B C62B O3B 158.1(19) . . . . ?
C65B C62B O3B Al1 -55(3) . . . . ?
C64B C62B O3B Al1 -173(2) . . . . ?
C63B C62B O3B Al1 63(3) . . . . ?
C85B C82 C84B F67B -55(3) . . . . ?
C85B C82 C84B F68B -172(3) . . . . ?
C85B C82 C84B F69B 69(3) . . . . ?
C85B C82 C83B F64B 70(4) . . . . ?
C85B C82 C83B F65B -52(4) . . . . ?
C85B C82 O8B Al2 132(3) . . . . ?
C84B C82 C85B F72B 55(2) . . . . ?
C84B C82 C85B F71B 159(3) . . . . ?
C84B C82 C83B F64B -39(3) . . . . ?
C84B C82 C83B F65B -161(2) . . . . ?
C84B C82 O8B Al2 -127(2) . . . . ?
C83B C82 C85B F72B -63(3) . . . . ?
C83B C82 C85B F71B 41(4) . . . . ?
C83B C82 C84B F67B 68(2) . . . . ?
C83B C82 C84B F68B -49(3) . . . . ?
C83B C82 C84B F69B -168(2) . . . . ?
C83B C82 O8B Al2 2(3) . . . . ?
F64A C83A C82 C85A 77(3) . . . . ?
F64A C83A C82 C84A -48(2) . . . . ?
F64A C83A C82 O8A -167.9(18) . . . . ?
C85C C82 C84C F68C 169(3) . . . . ?
C85C C82 C84C F69C 43(4) . . . . ?
C85C C82 C83C F66C 162(3) . . . . ?
C85C C82 C83C F65C -72(4) . . . . ?
C84C C82 C85C F70C -84(4) . . . . ?
C84C C82 C85C F71C 164(3) . . . . ?
C84C C82 C83C F66C 37(4) . . . . ?
C84C C82 C83C F65C 164(3) . . . . ?
C83C C82 C85C F70C 153(3) . . . . ?
C83C C82 C85C F71C 42(4) . . . . ?
C83C C82 C84C F68C -70(4) . . . . ?
C83C C82 C84C F69C 165(3) . . . . ?
C44A C48A C47A Fe2 -58.6(8) . . . . ?
C44A C48A C47A C46A 1(2) . . . . ?
C44A C48A C47A C52A 175.1(12) . . . . ?
C48A C44A C45A Fe2 62.0(8) . . . . ?
C48A C44A C45A C46A -1(2) . . . . ?
C48A C44A C45A C50A -175.5(15) . . . . ?
C47A C46A C45A Fe2 -60(3) . . . . ?
C47A C46A C45A C44A 1(4) . . . . ?
C47A C46A C45A C50A 175(2) . . . . ?
C45A C44A C48A Fe2 -59.9(10) . . . . ?
C45A C44A C48A C47A -0.1(14) . . . . ?
C45A C44A C48A C53A 174.8(12) . . . . ?
C45A C46A C47A Fe2 58(2) . . . . ?
C45A C46A C47A C48A -1(3) . . . . ?
C45A C46A C47A C52A -175.0(19) . . . . ?
C53A C48A C47A Fe2 126.4(11) . . . . ?
C53A C48A C47A C46A -174(2) . . . . ?
C53A C48A C47A C52A 0.2(18) . . . . ?
C49A C44A C48A Fe2 125.0(14) . . . . ?
C49A C44A C48A C47A -175.3(13) . . . . ?
C49A C44A C48A C53A 0(2) . . . . ?
C49A C44A C45A Fe2 -122.8(14) . . . . ?
C49A C44A C45A C46A 175(2) . . . . ?
C49A C44A C45A C50A 0(3) . . . . ?
C51A C46A C47A Fe2 -122(3) . . . . ?
C51A C46A C47A C48A 179(2) . . . . ?
C51A C46A C47A C52A 5(5) . . . . ?
C51A C46A C45A Fe2 120(3) . . . . ?
C51A C46A C45A C44A -179(3) . . . . ?
C51A C46A C45A C50A -4(5) . . . . ?
O3B Al1 O2 C58B 45(4) . . . . ?
O3B Al1 O1 C54B 102(6) . . . . ?
O3B Al1 O4B C66 85(4) . . . . ?
O4B Al1 O2 C58B 160(4) . . . . ?
O4B Al1 O1 C54B -22(6) . . . . ?
O4B Al1 O3B C62B 81(3) . . . . ?
O4B C66 C68 F31 54.7(19) . . . . ?
O4B C66 C68 F32B 164.4(18) . . . . ?
O4B C66 C68 F33B -85.6(18) . . . . ?
O4B C66 C69 F35B -76.9(16) . . . . ?
O4B C66 C69 F34B 150.8(16) . . . . ?
O4B C66 C69 F36B 29.8(14) . . . . ?
O8B Al2 O6 C74 121.9(12) . . . . ?
O8B Al2 O7B C78 163(2) . . . . ?
O8B Al2 O5A C70 50(7) . . . . ?
O8B C82 C85B F72B 168.8(18) . . . . ?
O8B C82 C85B F71B -87(3) . . . . ?
O8B C82 C84B F67B -162.1(17) . . . . ?
O8B C82 C84B F68B 82(2) . . . . ?
O8B C82 C84B F69B -37(2) . . . . ?
O8B C82 C83B F64B -167(2) . . . . ?
O8B C82 C83B F65B 71(3) . . . . ?
O8A Al2 O6 C74 144.6(11) . . . . ?
O8A Al2 O5 C70 78(6) . . . . ?
O8A Al2 O7A C78 46.0(13) . . . . ?
O7B Al2 O6 C74 -121.9(13) . . . . ?
O7B Al2 O8B C82 -51(3) . . . . ?
O7B Al2 O5A C70 -66(7) . . . . ?
O7B C78 C79 F56 97.0(10) . . . . ?
O7B C78 C79 F57 -21.3(11) . . . . ?
O7B C78 C79 F55 -142.7(10) . . . . ?
O7B C78 C81B F61B 77.8(17) . . . . ?
O7B C78 C81B F62B -34.3(19) . . . . ?
O7B C78 C81B F63B -161.6(16) . . . . ?
O7B C78 C80B F58 -45.3(17) . . . . ?
O7B C78 C80B F59B -173.3(19) . . . . ?
O7B C78 C80B F60B 81.9(16) . . . . ?
C80A C78 C79 F56 -167.3(7) . . . . ?
C80A C78 C79 F57 74.4(9) . . . . ?
C80A C78 C79 F55 -47.0(9) . . . . ?
C80A C78 C81A F61A -46.6(12) . . . . ?
C80A C78 C81A F62A -165.8(9) . . . . ?
C80A C78 C81A F63A 73.3(13) . . . . ?
C81B C78 C79 F56 -26.1(11) . . . . ?
C81B C78 C79 F57 -144.4(10) . . . . ?
C81B C78 C79 F55 94.2(11) . . . . ?
C81B C78 O7B Al2 46(3) . . . . ?
C81B C78 C80B F58 78.0(17) . . . . ?
C81B C78 C80B F59B -50(2) . . . . ?
C81B C78 C80B F60B -154.8(15) . . . . ?
C76B C74 C75 F47C 178.6(11) . . . . ?
C76B C74 C75 F46C -58.8(13) . . . . ?
C76B C74 C75 F48C 59.6(12) . . . . ?
C76B C74 C77B F54B -79(3) . . . . ?
C76B C74 C77B F53B 35(5) . . . . ?
C76B C74 C77B F52B 170(3) . . . . ?
C77B C74 C75 F47C -63.7(19) . . . . ?
C77B C74 C75 F46C 59(2) . . . . ?
C77B C74 C75 F48C 177.4(18) . . . . ?
C77B C74 C76B F49C 61(3) . . . . ?
C77B C74 C76B F51B 173(3) . . . . ?
C77B C74 C76B F50B -66(3) . . . . ?
F41 C72 C70 O5 -37.0(19) . . . . ?
F41 C72 C70 C71B -156.2(10) . . . . ?
F41 C72 C70 C73B 82.9(16) . . . . ?
F41 C72 C70 C71A -170.9(11) . . . . ?
F41 C72 C70 C73A 72.3(14) . . . . ?
F41 C72 C70 O5A -52.0(18) . . . . ?
F38B C71B C70 O5 -43(3) . . . . ?
F38B C71B C70 C72 77(2) . . . . ?
F38B C71B C70 C73B -157(2) . . . . ?
C80B C78 C79 F56 -153.8(10) . . . . ?
C80B C78 C79 F57 87.9(11) . . . . ?
C80B C78 C79 F55 -33.5(12) . . . . ?
C80B C78 O7B Al2 169(2) . . . . ?
C80B C78 C81B F61B -39.2(17) . . . . ?
C80B C78 C81B F62B -151.3(14) . . . . ?
C80B C78 C81B F63B 81.4(19) . . . . ?
C48B C44B C45B Fe2 62(3) . . . . ?
C48B C44B C45B C46B 7(7) . . . . ?
C48B C44B C45B C50B -176(5) . . . . ?
C44B C48B C47B Fe2 -64(3) . . . . ?
C44B C48B C47B C46B 0(6) . . . . ?
C44B C48B C47B C52B -176(3) . . . . ?
C44B C45B C46B Fe2 55(5) . . . . ?
C44B C45B C46B C47B -7(9) . . . . ?
C44B C45B C46B C51B -176(7) . . . . ?
C45B C46B C47B Fe2 66(6) . . . . ?
C45B C46B C47B C48B 4(8) . . . . ?
C45B C46B C47B C52B -179(5) . . . . ?
C47B C48B C44B Fe2 63(3) . . . . ?
C47B C48B C44B C45B -4(5) . . . . ?
C47B C48B C44B C49B -172(3) . . . . ?
C51B C46B C47B Fe2 -124(8) . . . . ?
C51B C46B C47B C48B 174(7) . . . . ?
C51B C46B C47B C52B -9(11) . . . . ?
C50B C45B C46B Fe2 -122(6) . . . . ?
C50B C45B C46B C47B 176(5) . . . . ?
C50B C45B C46B C51B 6(13) . . . . ?
C49B C44B C45B Fe2 -130(4) . . . . ?
C49B C44B C45B C46B 175(6) . . . . ?
C49B C44B C45B C50B -8(8) . . . . ?
C53B C48B C44B Fe2 -121(4) . . . . ?
C53B C48B C44B C45B 172(4) . . . . ?
C53B C48B C44B C49B 4(6) . . . . ?
C53B C48B C47B Fe2 120(3) . . . . ?
C53B C48B C47B C46B -176(5) . . . . ?
C53B C48B C47B C52B 7(6) . . . . ?
C71A C70 C73A F44A -166(2) . . . . ?
C71A C70 C73A F43A -38(2) . . . . ?
C71A C70 C73A F45A 79(2) . . . . ?
C71A C70 O5A Al2 166(6) . . . . ?
C73A C70 C71A F37A -50(2) . . . . ?
C73A C70 C71A F38A -170.8(19) . . . . ?
C73A C70 C71A F39A 72(2) . . . . ?
C73A C70 O5A Al2 -73(7) . . . . ?
O5A Al2 O6 C74 10(2) . . . . ?
O5A Al2 O8B C82 -174(3) . . . . ?
O5A Al2 O7B C78 -82(3) . . . . ?
O5A C70 C71A F37A 76(3) . . . . ?
O5A C70 C71A F38A -45(3) . . . . ?
O5A C70 C71A F39A -162(3) . . . . ?
O5A C70 C73A F44A 75(3) . . . . ?
O5A C70 C73A F43A -157(3) . . . . ?
O5A C70 C73A F45A -40(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 204 electrons were 
found in a volume of 1206Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.5[C6H14], 0.5[C6H14] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
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 0.500 267.6 48.7 '1 C6H14'
2 0.000 0.500 0.000 226.9 52.8 '1 C6H14'
3 -0.144 0.318 0.752 53.6 0.0 ?
4 0.144 0.682 0.248 53.6 0.0 ?
5 0.186 0.767 0.755 27.1 0.8 ?
6 0.356 0.182 0.252 53.6 0.0 ?
7 0.314 0.267 0.745 27.1 0.6 ?
8 0.500 0.500 0.000 267.6 48.7 '1 C6H14'
9 0.500 0.000 0.500 226.9 52.8 '1 C6H14'
10 0.644 0.818 0.748 53.6 0.0 ?
11 0.686 0.733 0.255 27.1 0.8 ?
12 0.814 0.233 0.245 27.1 0.6 ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cr386_cua_ap_abs_ana
_database_code_depnum_ccdc_archive 'CCDC 2101248'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-07-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H58 B Br2 O4 P8 Ta2, Al C16 F36 O4'
_chemical_formula_sum            'C54 H58 Al B Br2 F36 O8 P8 Ta2'
_chemical_formula_weight         2326.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         C54H58AlBBr2F36O8P8Ta2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.70454(17)
_cell_length_b                   17.1553(4)
_cell_length_c                   22.3411(6)
_cell_angle_alpha                73.344(2)
_cell_angle_beta                 86.2377(16)
_cell_angle_gamma                85.9405(15)
_cell_volume                     3916.28(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38951
_cell_measurement_temperature    122.93(19)
_cell_measurement_theta_max      74.3670
_cell_measurement_theta_min      4.5130
_shelx_estimated_absorpt_T_max   0.579
_shelx_estimated_absorpt_T_min   0.130
_exptl_absorpt_coefficient_mu    9.149
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rods
_exptl_crystal_F_000             2248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 11 4 0.0757
-4 8 -2 0.0992
-6 -3 -8 0.1699
-1 -11 -5 0.0785
1 -11 -3 0.0602
4 -7 3 0.1206
6 -3 6 0.1369
0 -1 -14 0.0335
0 1 14 0.0335
-1 1 14 0.0323
-7 -3 -1 0.1900
-1 -1 -14 0.0465
4 1 -11 0.0988
0 -4 -14 0.0474
-3 7 11 0.0846
0 7 13 0.0583
1 -7 -13 0.0559
-1 -7 -13 0.0597
-4 9 2 0.0988
-3 7 -6 0.0898
-2 -11 0 0.0852
1 -10 3 0.0611
-2 4 -11 0.0674
1 -5 10 0.0532
-1 1 -13 0.0479
6 -3 -2 0.1495
0 10 -3 0.0690
5 8 4 0.1681

_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.067
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.3027 11.0600 3.7382 0.6023 0.7855 -0.1423
-3.8636 8.0560 -1.9128 0.5317 0.6931 0.4867
-5.8812 -2.7137 -8.4950 0.0043 0.0050 1.0000
-0.8392 -11.0909 -5.2025 -0.5748 -0.7498 0.3279
0.5962 -10.9865 -3.3373 -0.6058 -0.7901 0.0935
4.3625 -7.1223 2.8956 -0.4942 -0.6442 -0.5837
5.6617 -2.9766 6.0943 -0.3045 -0.3967 -0.8660
0.1915 -0.9938 -14.1629 -0.6913 0.5300 0.4912
-0.1915 0.9938 14.1629 0.6913 -0.5300 -0.4912
-0.6766 0.8043 14.0004 0.7172 -0.5498 -0.4282
-6.8525 -2.6084 -1.3880 0.4092 -0.3139 0.8568
-0.6890 -1.3241 -14.2756 -0.6355 0.4872 0.5989
3.9908 0.6518 -10.7378 -0.7910 0.6065 -0.0802
-0.2884 -4.4300 -14.3934 -0.7888 0.2333 0.5686
-3.0751 7.0285 10.6634 0.9955 0.0787 -0.0535
-0.1951 7.3857 13.0409 0.8771 0.0694 -0.4753
0.7548 -7.4285 -12.7787 -0.9133 -0.0723 0.4009
-0.7882 -7.1889 -13.2847 -0.7993 -0.0633 0.5976
-3.8911 8.7478 2.2345 0.7465 0.5731 0.3380
-3.2242 6.7487 -6.3079 0.2322 0.7841 0.5756
-1.5311 -10.5779 -0.2713 -0.2761 -0.9335 0.2289
0.5389 -9.7875 2.7659 -0.2815 -0.9515 -0.1241
-1.8690 4.0648 -10.9293 -0.1877 0.7817 0.5947
0.6474 -5.2753 10.2085 0.2118 -0.8815 -0.4221
-0.9968 0.9173 -13.4300 -0.4891 0.6373 0.5956
6.4927 -2.9716 -2.2031 -0.7474 -0.0200 -0.6640
-0.3551 9.9088 -2.5069 0.2824 0.9548 0.0930
5.0388 8.1877 4.3805 0.0823 0.6262 -0.7753

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.898
_diffrn_reflns_theta_min         3.832
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.93(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  -9.00   0.50    4.00    --  -45.15 125.00 150.00  158
  2  ω     -4.00  30.00   0.50    4.00    --  -45.15  19.00 -60.00   68
  3  ω     -5.00  22.00   0.50    4.00    --  -45.15  19.00 150.00   54
  4  ω     -3.00  28.00   0.50    4.00    --  -45.15  19.00  90.00   62
  5  ω     -5.00  31.00   0.50    4.00    --  -45.15  19.00  60.00   72
  6  ω     21.00 115.00   0.50    4.00    --   45.15  57.00 -30.00  188
  7  ω     35.00  72.00   0.50    4.00    --   45.15-125.00  90.00   74
  8  ω     50.00  76.00   0.50   16.00    --  104.50-125.00-120.00   52
  9  ω     36.00 112.00   0.50   16.00    --  104.50-125.00-180.00  152
 10  ω     38.00  66.00   0.50   16.00    --  104.50 -45.00 -60.00   56
 11  ω     76.00 112.00   0.50   16.00    --  104.50-125.00  90.00   72
 12  ω    127.00 166.00   0.50   16.00    --  104.50  30.00  60.00   78
 13  ω     97.00 123.00   0.50   16.00    --  104.50 125.00 -60.00   52
 14  ω     78.00 112.00   0.50   16.00    --  104.50-125.00-120.00   68
 15  ω     33.00  60.00   0.50   16.00    --  104.50-125.00  90.00   54
 16  ω     90.00 116.00   0.50   16.00    --  104.50 -77.00 -90.00   52
 17  ω     36.00  70.00   0.50   16.00    --  104.50 -45.00  60.00   68
 18  ω     38.00  80.00   0.50   16.00    --  104.50 -77.00 -90.00   84
 19  ω     72.00 112.00   0.50   16.00    --  104.50-125.00  60.00   80
 20  ω    133.00 159.00   0.50   16.00    --  104.50  15.00 -90.00   52
 21  ω    106.00 161.00   0.50   16.00    --  104.50 125.00-120.00  110
 22  ω     33.00  58.00   0.50   16.00    --  104.50-125.00  30.00   50
 23  ω     76.00 112.00   0.50   16.00    --  104.50-125.00  30.00   72
 24  ω     85.00 111.00   0.50   16.00    --  104.50  30.00  60.00   52
 25  ω     99.00 132.00   0.50   16.00    --  104.50  30.00  90.00   66
 26  ω    131.00 165.00   0.50   16.00    --  104.50 125.00 -30.00   68
 27  ω    132.00 167.00   0.50   16.00    --  104.50  45.00 -60.00   70
 28  ω    135.00 165.00   0.50   16.00    --  104.50 125.00 -60.00   60
 29  ω     75.00 111.00   0.50   16.00    --  104.50-125.00 120.00   72
 30  ω     85.00 170.00   0.50   16.00    --  104.50  45.00 -90.00  170
 31  ω     74.00 110.00   0.50   16.00    --  104.50-125.00 150.00   72
 32  ω     34.00  83.00   0.50   16.00    --  104.50 -77.00   0.00   98
 33  ω     36.00  62.00   0.50   16.00    --  104.50-125.00 150.00   52
 34  ω     39.00  72.00   0.50   16.00    --  104.50 -45.00 -90.00   66
 35  ω     64.00  94.00   0.50   16.00    --  104.50 -94.00 -90.00   60
 36  ω    144.00 170.00   0.50   16.00    --  104.50 125.00 -90.00   52
 37  ω     76.00 112.00   0.50   16.00    --  104.50-125.00-150.00   72
 38  ω     39.00  67.00   0.50   16.00    --  104.50-125.00  60.00   56
 39  ω    100.00 134.00   0.50   16.00    --  104.50 125.00 -90.00   68
 40  ω     73.00 127.00   0.50   16.00    --  104.50  15.00 -90.00  108
 41  ω     31.00  58.00   0.50   16.00    --  104.50 -94.00 -90.00   54
 42  ω     88.00 168.00   0.50   16.00    --  104.50  45.00-180.00  160
 43  ω     38.00  63.00   0.50   16.00    --  104.50 -77.00  30.00   50
 44  ω     72.00  98.00   0.50   16.00    --  104.50 -77.00  30.00   52
 45  ω     40.00  73.00   0.50   16.00    --  104.50-125.00   0.00   66
 46  ω     85.00 112.00   0.50   16.00    --  104.50-125.00   0.00   54
 47  ω    103.00 129.00   0.50   16.00    --  104.50  30.00   0.00   52
 48  ω     29.00  56.00   0.50   16.00    --  104.50 -94.00-150.00   54
 49  ω     79.00 105.00   0.50   16.00    --  104.50 -94.00-150.00   52
 50  ω     34.00  72.00   0.50   16.00    --  104.50 -94.00-120.00   76
 51  ω     42.00  67.00   0.50   16.00    --  104.50 -61.00  30.00   50
 52  ω     46.00  89.00   0.50   16.00    --  104.50 -61.00 -90.00   86
 53  ω     35.00  61.00   0.50   16.00    --  104.50 -61.00  60.00   52
 54  ω     98.00 129.00   0.50   16.00    --  104.50  45.00 -60.00   62
 55  ω     74.00 108.00   0.50   16.00    --  104.50-105.00-104.65   68
 56  ω     43.00  69.00   0.50   16.00    --  104.50-105.00-104.65   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0829071000
_diffrn_orient_matrix_UB_12      0.0369426000
_diffrn_orient_matrix_UB_13      0.0450950000
_diffrn_orient_matrix_UB_21      0.0217316000
_diffrn_orient_matrix_UB_22      0.0862107000
_diffrn_orient_matrix_UB_23      -0.0431754000
_diffrn_orient_matrix_UB_31      -0.1162645000
_diffrn_orient_matrix_UB_32      -0.0038875000
_diffrn_orient_matrix_UB_33      -0.0359810000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14586
_reflns_number_total             15822
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.643
_refine_diff_density_min         -5.026
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         15822
_refine_ls_number_restraints     328
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0736
_refine_ls_restrained_S_all      1.032
_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)+(0.0942P)²+55.6010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.1950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 F13B-C45B = F15B-C45B = F14B-C45B
 1.35 with sigma of 0.02
 C45B-C43B = C46B-C43B = C44B-C43B
 1.55 with sigma of 0.02
 F13A-C45A = F14A-C45A = F15A-C45A
 1.35 with sigma of 0.02
 Br2A-B1A \\sim Br2B-B1B \\sim Br1B-B1B \\sim Br1A-B1A
 with sigma of 0.02
 P1-B1B \\sim P1-B1A \\sim P5-B1B \\sim P5-B1A
 with sigma of 0.02
 F3A-C40A \\sim F1A-C40A \\sim F2A-C40A
 with sigma of 0.02
 F3B-F1B \\sim F1B-F2B \\sim F2B-F3B
 with sigma of 0.02
 F4B-C41B \\sim F5B-C41B \\sim F6B-C41B
 with sigma of 0.02
 C40B-C39 \\sim C41B-C39 \\sim C42B-C39
 with sigma of 0.02
 Al1-O5A \\sim Al1-O5B
 with sigma of 0.02
 F6B-C41B \\sim F8A-C42A
 with sigma of 0.02
 F2B-C40B \\sim F3B-C40B \\sim F1B-C40B
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
O6B \\sim C43A \\sim C43B \\sim C46B \\sim C44B \\sim C45B: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
C21 \\sim O4: within 2.3A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2.3A
Br1B \\sim Br1A \\sim Br2A \\sim Br2B: within 2.2A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 2.2A
F15B \\sim C45B \\sim F13B \\sim F14B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.7A
B1A \\sim B1B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F17B \\sim F18B \\sim C46B \\sim F16B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.7A
F11B \\sim C44B \\sim F12B \\sim F10B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
C40B \\sim F2B \\sim F1B \\sim F3B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.7A
F1A \\sim F9B \\sim F7B \\sim C42B \\sim F8B: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 1.7A
F4B \\sim F5B \\sim C41B \\sim F6B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.7A
C40B \\sim C39 \\sim C41A \\sim C41B \\sim C42A \\sim C42B \\sim C40A: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
O5B \\sim O5A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C40A \\sim F3A \\sim F1A \\sim F2A: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
3. Others
 Fixed Sof: Br1A(0.94) Br2A(0.94) F8A(0.72) F14A(0.86) F1A(0.72) F16A(0.86)
 F9A(0.72) F15A(0.86) F17A(0.86) F18A(0.86) O5A(0.72) O6A(0.86) F11A(0.86)
 F5A(0.72) F10A(0.86) F12A(0.86) F13A(0.86) F2A(0.72) F6A(0.72) F7A(0.72)
 F3A(0.72) F4A(0.72) C43A(0.86) C46A(0.86) C45A(0.86) C42A(0.72) C44A(0.86)
 C40A(0.72) C41A(0.72) Br1B(0.06) Br2B(0.06) O5B(0.28) C40B(0.28) F3B(0.28)
 F1B(0.28) F2B(0.28) C42B(0.28) F8B(0.28) F9B(0.28) F7B(0.28) C41B(0.28)
 F6B(0.28) F4B(0.28) F5B(0.28) B1A(0.94) B1B(0.06) O6B(0.14) C43B(0.14)
 C44B(0.14) F12B(0.14) F10B(0.14) F11B(0.14) C46B(0.14) F17B(0.14) F18B(0.14)
 F16B(0.14) C45B(0.14) F13B(0.14) F14B(0.14) F15B(0.14)
4.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C5(H5), C7(H7), C26(H26)
4.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C18(H18A,H18B,H18C), C10(H10A,H10B,H10C), C34(H34A,H34B,
 H34C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C32(H32A,H32B,H32C), C13(H13A,
 H13B,H13C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C9(H9A,H9B,H9C),
 C38(H38A,H38B,H38C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C15(H15A,H15B,H15C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ta1 Ta 0.18155(3) 0.78029(2) 0.04451(2) 0.02722(12) Uani 1 1 d . . . . .
Ta2 Ta 0.51426(4) 0.88583(2) 0.26644(2) 0.03018(12) Uani 1 1 d . . . A 1
Br1A Br 0.39185(14) 1.05568(8) 0.05581(6) 0.0462(3) Uani 0.94 1 d D U P A 1
Br2A Br 0.16174(12) 1.01137(9) 0.16636(5) 0.0499(3) Uani 0.94 1 d D U P A 1
P1 P 0.1966(2) 0.92429(13) 0.05749(11) 0.0372(5) Uani 1 1 d D . . . .
P5 P 0.4114(2) 0.89151(14) 0.16363(11) 0.0362(5) Uani 1 1 d D . . . .
P4 P 0.2504(3) 0.92228(15) -0.03527(11) 0.0436(6) Uani 1 1 d . . . . .
P6 P 0.6096(2) 0.89720(16) 0.14937(12) 0.0426(5) Uani 1 1 d . . . . .
P2 P 0.0066(2) 0.89348(15) 0.05909(14) 0.0467(6) Uani 1 1 d . . . . .
P3 P 0.0579(3) 0.89199(15) -0.03624(13) 0.0473(6) Uani 1 1 d . . . . .
P8 P 0.4077(3) 0.77263(15) 0.22967(12) 0.0436(5) Uani 1 1 d . . . . .
P7 P 0.6098(3) 0.77616(16) 0.21493(12) 0.0446(6) Uani 1 1 d . . . . .
Al1 Al -0.0119(2) 0.34659(17) 0.34166(12) 0.0340(5) Uani 1 1 d D . . . .
O2 O 0.1158(7) 0.7508(5) 0.1928(3) 0.0489(17) Uani 1 1 d . . . . .
O1 O 0.4766(6) 0.7910(5) 0.0585(3) 0.0438(15) Uani 1 1 d . . . . .
O4 O 0.4909(7) 1.0764(4) 0.1924(3) 0.0477(16) Uani 1 1 d . U . . .
O7 O -0.1589(6) 0.3669(5) 0.3135(3) 0.0453(16) Uani 1 1 d . . . . .
F36 F -0.0677(7) 0.3549(5) 0.1813(3) 0.069(2) Uani 1 1 d . . . . .
O3 O 0.2238(6) 0.8952(5) 0.3146(4) 0.056(2) Uani 1 1 d . . . . .
F35 F 0.0742(8) 0.4285(4) 0.1935(4) 0.072(2) Uani 1 1 d . . . . .
F21 F -0.3344(7) 0.3092(5) 0.2625(4) 0.070(2) Uani 1 1 d . . . . .
F8A F -0.0183(17) 0.6040(13) 0.3329(12) 0.086(7) Uani 0.72 1 d D . P B 1
F14A F -0.1033(8) 0.2888(7) 0.5249(5) 0.070(2) Uani 0.86 1 d D . P C 1
F1A F 0.291(2) 0.4774(13) 0.2876(11) 0.076(5) Uani 0.72 1 d D U P D 1
F16A F 0.1199(10) 0.0930(6) 0.5033(4) 0.080(3) Uani 0.86 1 d . . P C 1
F33 F 0.3040(7) 0.3479(5) 0.2147(4) 0.079(2) Uani 1 1 d . . . . .
F32 F 0.3023(7) 0.2338(6) 0.2825(4) 0.092(3) Uani 1 1 d . . . . .
F9A F 0.0965(13) 0.5763(7) 0.2539(6) 0.071(4) Uani 0.72 1 d . . P B 1
F25 F -0.4231(7) 0.4522(6) 0.3801(4) 0.083(2) Uani 1 1 d . . . . .
C2 C 0.1423(9) 0.7596(6) 0.1406(4) 0.038(2) Uani 1 1 d . . . . .
F15A F 0.0852(8) 0.2358(7) 0.5420(4) 0.073(2) Uani 0.86 1 d D . P C 1
F22 F -0.2783(10) 0.4647(6) 0.2010(4) 0.088(3) Uani 1 1 d . . . . .
F17A F 0.2089(11) 0.1976(8) 0.4436(6) 0.082(3) Uani 0.86 1 d . . P C 1
F18A F 0.1036(11) 0.1271(7) 0.4034(5) 0.078(3) Uani 0.86 1 d . . P C 1
F34 F 0.1063(8) 0.3584(5) 0.1298(3) 0.078(2) Uani 1 1 d . . . . .
O5A O 0.0375(13) 0.4421(6) 0.3374(5) 0.044(3) Uani 0.72 1 d D U P E 1
O8 O 0.0800(7) 0.3025(6) 0.2942(4) 0.061(2) Uani 1 1 d . . . . .
C3 C 0.2615(7) 0.6419(5) 0.0491(4) 0.0286(16) Uani 1 1 d . . . . .
C24 C 0.6780(8) 0.8268(6) 0.3327(4) 0.038(2) Uani 1 1 d . . . . .
H24 H 0.735635 0.788508 0.320936 0.046 Uiso 1 1 calc R U . A 1
F31 F 0.2856(9) 0.2401(7) 0.1858(5) 0.104(3) Uani 1 1 d . . . . .
F29 F -0.0691(8) 0.2064(6) 0.2596(5) 0.091(3) Uani 1 1 d . . . . .
F28 F 0.0466(10) 0.2012(6) 0.1783(5) 0.088(3) Uani 1 1 d . . . . .
F27 F -0.2723(10) 0.3715(7) 0.4221(4) 0.097(3) Uani 1 1 d . . . . .
C5 C 0.1112(8) 0.7066(5) -0.0205(4) 0.0301(16) Uani 1 1 d . . . . .
H5 H 0.071686 0.734605 -0.058114 0.036 Uiso 1 1 calc R U . . .
C20 C 0.3259(10) 0.8932(7) 0.2963(5) 0.045(2) Uani 1 1 d . . . . .
C8 C 0.3675(9) 0.5859(6) 0.0852(5) 0.041(2) Uani 1 1 d . . . . .
O6A O -0.0066(12) 0.2837(9) 0.4159(7) 0.061(4) Uani 0.86 1 d . . P C 1
C6 C 0.0476(7) 0.6777(5) 0.0385(4) 0.0296(17) Uani 1 1 d . . . . .
F30 F 0.1139(10) 0.1439(5) 0.2709(5) 0.101(3) Uani 1 1 d . . . . .
F23 F -0.1653(11) 0.5192(6) 0.2472(5) 0.121(5) Uani 1 1 d . . . . .
F20 F -0.4042(9) 0.3004(7) 0.3569(5) 0.099(3) Uani 1 1 d . . . . .
C22 C 0.5855(9) 0.9468(5) 0.3451(4) 0.0354(19) Uani 1 1 d . . . . .
C31 C 0.8199(9) 0.9461(6) 0.2829(5) 0.041(2) Uani 1 1 d . . . . .
C4 C 0.2428(8) 0.6878(5) -0.0158(4) 0.0281(16) Uani 1 1 d . . . . .
F11A F -0.1405(9) 0.1754(6) 0.3863(4) 0.071(2) Uani 0.86 1 d . . P C 1
F5A F 0.1347(11) 0.4122(7) 0.4635(5) 0.064(3) Uani 0.72 1 d . . P E 1
F10A F -0.1234(11) 0.0895(6) 0.4761(6) 0.084(3) Uani 0.86 1 d . . P C 1
F19 F -0.4800(8) 0.3934(6) 0.2818(6) 0.107(4) Uani 1 1 d . . . . .
C23 C 0.6952(8) 0.9128(6) 0.3145(4) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.1404(8) 0.6380(5) 0.0806(4) 0.0304(17) Uani 1 1 d . . . . .
H7 H 0.124536 0.612302 0.123856 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3304(9) 0.7036(6) -0.0760(4) 0.039(2) Uani 1 1 d . . . . .
C1 C 0.3731(8) 0.7872(6) 0.0541(4) 0.0348(18) Uani 1 1 d . . . . .
F12A F -0.2345(9) 0.1992(7) 0.4688(6) 0.081(3) Uani 0.86 1 d . . P C 1
F13A F -0.0712(10) 0.1597(7) 0.5670(4) 0.083(3) Uani 0.86 1 d D . P C 1
F2A F 0.2704(12) 0.3750(8) 0.3693(5) 0.079(4) Uani 0.72 1 d D U P D 1
F26 F -0.2405(8) 0.4984(7) 0.3692(6) 0.105(4) Uani 1 1 d . . . . .
C21 C 0.4997(9) 1.0114(5) 0.2191(4) 0.0385(19) Uani 1 1 d . U . . .
F6A F -0.0303(12) 0.4853(9) 0.4397(6) 0.080(4) Uani 0.72 1 d . . P E 1
C25 C 0.5666(8) 0.8046(5) 0.3701(4) 0.0355(19) Uani 1 1 d . . . . .
F7A F 0.1896(14) 0.6198(8) 0.3172(7) 0.090(4) Uani 0.72 1 d . . P B 1
C33 C 0.8047(10) 1.0189(6) 0.2238(5) 0.047(2) Uani 1 1 d . . . . .
H33A H 0.774968 1.000016 0.190103 0.070 Uiso 1 1 calc R U . . .
H33B H 0.885669 1.043320 0.210730 0.070 Uiso 1 1 calc R U . . .
H33C H 0.743676 1.059721 0.233168 0.070 Uiso 1 1 calc R U . . .
C18 C -0.1683(9) 0.7360(7) 0.0037(6) 0.050(3) Uani 1 1 d . . . . .
H18A H -0.142202 0.734201 -0.038737 0.076 Uiso 1 1 calc R U . . .
H18B H -0.152179 0.789477 0.008367 0.076 Uiso 1 1 calc R U . . .
H18C H -0.258005 0.726936 0.011279 0.076 Uiso 1 1 calc R U . . .
C26 C 0.5125(9) 0.8796(6) 0.3753(4) 0.039(2) Uani 1 1 d . . . . .
H26 H 0.434409 0.884711 0.396952 0.047 Uiso 1 1 calc R U . A 1
C10 C 0.3665(10) 0.5902(8) 0.1528(5) 0.055(3) Uani 1 1 d . . . . .
H10A H 0.379367 0.646179 0.152868 0.082 Uiso 1 1 calc R U . . .
H10B H 0.433967 0.553662 0.174757 0.082 Uiso 1 1 calc R U . . .
H10C H 0.285636 0.573520 0.174081 0.082 Uiso 1 1 calc R U . . .
F3A F 0.3372(13) 0.4865(12) 0.3740(8) 0.102(5) Uani 0.72 1 d D U P D 1
C16 C -0.0936(8) 0.6692(6) 0.0513(5) 0.039(2) Uani 1 1 d . . . . .
C27 C 0.5568(11) 1.0284(7) 0.3598(5) 0.051(3) Uani 1 1 d . . . . .
C35 C 0.5292(10) 0.7204(6) 0.4091(5) 0.048(2) Uani 1 1 d . . . . .
C34 C 0.8985(9) 0.8790(7) 0.2621(6) 0.052(3) Uani 1 1 d . . . . .
H34A H 0.918088 0.833452 0.298864 0.078 Uiso 1 1 calc R U . . .
H34B H 0.976608 0.901028 0.240610 0.078 Uiso 1 1 calc R U . . .
H34C H 0.850912 0.859800 0.233601 0.078 Uiso 1 1 calc R U . . .
C11 C 0.5040(8) 0.5973(6) 0.0587(5) 0.043(2) Uani 1 1 d . . . . .
H11A H 0.508663 0.597141 0.014752 0.065 Uiso 1 1 calc R U . . .
H11B H 0.558669 0.552667 0.082752 0.065 Uiso 1 1 calc R U . . .
H11C H 0.531182 0.649357 0.061666 0.065 Uiso 1 1 calc R U . . .
F24 F -0.3669(11) 0.5370(6) 0.2576(6) 0.113(4) Uani 1 1 d . . . . .
C14 C 0.4536(9) 0.7423(7) -0.0735(5) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.435894 0.797592 -0.069888 0.066 Uiso 1 1 calc R U . . .
H14B H 0.505091 0.744485 -0.111861 0.066 Uiso 1 1 calc R U . . .
H14C H 0.498961 0.709470 -0.037247 0.066 Uiso 1 1 calc R U . . .
C32 C 0.8925(10) 0.9698(8) 0.3304(5) 0.053(3) Uani 1 1 d . . . . .
H32A H 0.846663 1.014935 0.342500 0.080 Uiso 1 1 calc R U . . .
H32B H 0.975299 0.986953 0.312018 0.080 Uiso 1 1 calc R U . . .
H32C H 0.902509 0.923021 0.367493 0.080 Uiso 1 1 calc R U . . .
C13 C 0.3517(10) 0.6207(7) -0.0896(5) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.397404 0.582583 -0.055694 0.074 Uiso 1 1 calc R U . . .
H13B H 0.400818 0.627382 -0.129194 0.074 Uiso 1 1 calc R U . . .
H13C H 0.270640 0.599293 -0.092640 0.074 Uiso 1 1 calc R U . . .
C17 C -0.1209(9) 0.5860(7) 0.0454(6) 0.051(3) Uani 1 1 d . . . . .
H17A H -0.210715 0.577648 0.053584 0.077 Uiso 1 1 calc R U . . .
H17B H -0.073264 0.543544 0.075803 0.077 Uiso 1 1 calc R U . . .
H17C H -0.096196 0.583153 0.003025 0.077 Uiso 1 1 calc R U . . .
C19 C -0.1330(9) 0.6739(7) 0.1175(5) 0.050(3) Uani 1 1 d . . . . .
H19A H -0.116434 0.727837 0.121064 0.075 Uiso 1 1 calc R U . . .
H19B H -0.084983 0.631976 0.148037 0.075 Uiso 1 1 calc R U . . .
H19C H -0.222669 0.665014 0.125577 0.075 Uiso 1 1 calc R U . . .
C9 C 0.3334(10) 0.5006(6) 0.0851(6) 0.055(3) Uani 1 1 d . . . . .
H9A H 0.248158 0.490653 0.103289 0.082 Uiso 1 1 calc R U . . .
H9B H 0.392541 0.459722 0.109902 0.082 Uiso 1 1 calc R U . . .
H9C H 0.337678 0.496956 0.042024 0.082 Uiso 1 1 calc R U . . .
C38 C 0.3873(10) 0.7156(7) 0.4146(5) 0.053(3) Uani 1 1 d . . . . .
H38A H 0.348788 0.763196 0.426075 0.079 Uiso 1 1 calc R U . . .
H38B H 0.364793 0.665816 0.446921 0.079 Uiso 1 1 calc R U . . .
H38C H 0.356850 0.714608 0.374439 0.079 Uiso 1 1 calc R U . . .
C28 C 0.4161(12) 1.0484(7) 0.3641(6) 0.057(3) Uani 1 1 d . . . . .
H28A H 0.401029 1.101796 0.371867 0.086 Uiso 1 1 calc R U . . .
H28B H 0.377222 1.006736 0.398490 0.086 Uiso 1 1 calc R U . . .
H28C H 0.379633 1.049702 0.324718 0.086 Uiso 1 1 calc R U . . .
C47 C -0.2722(9) 0.4067(6) 0.3105(5) 0.043(2) Uani 1 1 d . . . . .
C29 C 0.6125(13) 1.1048(7) 0.3162(5) 0.056(3) Uani 1 1 d . . . . .
H29A H 0.701742 1.093433 0.307350 0.084 Uiso 1 1 calc R U . . .
H29B H 0.603025 1.148895 0.336301 0.084 Uiso 1 1 calc R U . . .
H29C H 0.568653 1.121268 0.277043 0.084 Uiso 1 1 calc R U . . .
F4A F 0.1415(16) 0.5433(10) 0.4415(6) 0.097(4) Uani 0.72 1 d . . P E 1
C43A C -0.0133(16) 0.2098(12) 0.4572(8) 0.045(3) Uani 0.86 1 d . U P C 1
C30 C 0.6077(14) 1.0153(8) 0.4260(6) 0.063(3) Uani 1 1 d . . . . .
H30A H 0.697367 0.999254 0.425190 0.095 Uiso 1 1 calc R U . . .
H30B H 0.562580 0.972318 0.456491 0.095 Uiso 1 1 calc R U . . .
H30C H 0.595189 1.066117 0.437901 0.095 Uiso 1 1 calc R U . . .
C51 C 0.1089(10) 0.2864(6) 0.2393(5) 0.045(2) Uani 1 1 d . . . . .
C15 C 0.2643(11) 0.7621(7) -0.1315(4) 0.048(2) Uani 1 1 d . . . . .
H15A H 0.192321 0.736150 -0.141041 0.072 Uiso 1 1 calc R U . . .
H15B H 0.322968 0.775288 -0.168074 0.072 Uiso 1 1 calc R U . . .
H15C H 0.235194 0.812158 -0.120912 0.072 Uiso 1 1 calc R U . . .
C54 C 0.0557(12) 0.3568(8) 0.1844(5) 0.055(3) Uani 1 1 d . . . . .
C36 C 0.5773(13) 0.7092(8) 0.4752(6) 0.071(4) Uani 1 1 d . . . . .
H36A H 0.537801 0.663039 0.505111 0.107 Uiso 1 1 calc R U . . .
H36B H 0.556079 0.758842 0.487985 0.107 Uiso 1 1 calc R U . . .
H36C H 0.668522 0.698776 0.474289 0.107 Uiso 1 1 calc R U . . .
C46A C 0.1055(18) 0.1547(13) 0.4523(9) 0.067(5) Uani 0.86 1 d . . P C 1
C45A C -0.0286(12) 0.2238(9) 0.5239(7) 0.070(5) Uani 0.86 1 d D . P C 1
C53 C 0.2529(12) 0.2772(9) 0.2315(6) 0.066(3) Uani 1 1 d . . . . .
C37 C 0.5885(15) 0.6559(7) 0.3813(7) 0.076(4) Uani 1 1 d . . . . .
H37A H 0.565827 0.602069 0.407655 0.114 Uiso 1 1 calc R U . . .
H37B H 0.679897 0.658876 0.378820 0.114 Uiso 1 1 calc R U . . .
H37C H 0.558586 0.664717 0.339208 0.114 Uiso 1 1 calc R U . . .
C48 C -0.3698(12) 0.3485(9) 0.3025(8) 0.070(4) Uani 1 1 d . . . . .
C50 C -0.3100(11) 0.4299(8) 0.3734(7) 0.063(3) Uani 1 1 d . . . . .
C49 C -0.2751(16) 0.4835(10) 0.2541(8) 0.088(5) Uani 1 1 d . . . . .
C42A C 0.0949(16) 0.5724(11) 0.3131(8) 0.059(3) Uani 0.72 1 d D U P B 1
C52 C 0.0490(15) 0.2087(9) 0.2372(7) 0.072(4) Uani 1 1 d . . . . .
C44A C -0.1305(15) 0.1673(11) 0.4466(8) 0.064(4) Uani 0.86 1 d . . P C 1
C40A C 0.2547(16) 0.4555(9) 0.3475(7) 0.062(3) Uani 0.72 1 d D U P D 1
C41A C 0.0887(17) 0.4843(12) 0.4264(9) 0.061(3) Uani 0.72 1 d . U P E 1
Br1B Br 0.330(2) 1.0677(10) 0.0724(9) 0.040(3) Uani 0.06 1 d D U P A 2
Br2B Br 0.1100(18) 0.9725(14) 0.1732(9) 0.049(3) Uani 0.06 1 d D U P A 2
O5B O 0.049(4) 0.4259(16) 0.3621(15) 0.047(5) Uani 0.28 1 d D U P E 2
C39 C 0.1193(11) 0.4858(8) 0.3577(5) 0.053(2) Uani 1 1 d D U . . .
C40B C 0.220(3) 0.4549(16) 0.4067(13) 0.066(3) Uani 0.28 1 d D U P E 2
F3B F 0.174(3) 0.4425(19) 0.4653(14) 0.070(6) Uani 0.28 1 d D U P E 2
F1B F 0.317(3) 0.5031(19) 0.4003(14) 0.070(6) Uani 0.28 1 d D U P E 2
F2B F 0.267(3) 0.3849(19) 0.3978(15) 0.079(6) Uani 0.28 1 d D U P E 2
C42B C 0.198(4) 0.528(3) 0.2984(18) 0.064(4) Uani 0.28 1 d D U P E 2
F8B F 0.074(4) 0.538(3) 0.2575(18) 0.092(9) Uani 0.28 1 d . U P E 2
F9B F 0.275(6) 0.457(3) 0.285(3) 0.053(7) Uani 0.28 1 d . U P E 2
F7B F 0.259(4) 0.597(2) 0.296(2) 0.098(9) Uani 0.28 1 d . U P E 2
C41B C 0.055(3) 0.560(2) 0.3753(16) 0.065(3) Uani 0.28 1 d D U P E 2
F6B F 0.005(6) 0.615(3) 0.323(3) 0.067(6) Uani 0.28 1 d D U P E 2
F4B F 0.137(3) 0.5945(19) 0.4053(15) 0.070(5) Uani 0.28 1 d D U P E 2
F5B F -0.024(3) 0.533(2) 0.4282(16) 0.074(6) Uani 0.28 1 d D U P E 2
B1A B 0.2880(8) 0.9719(6) 0.1126(4) 0.036(2) Uani 0.94 1 d D U P A 1
B1B B 0.2667(16) 0.9633(14) 0.1238(8) 0.036(7) Uani 0.06 1 d D U P A 2
O6B O -0.039(7) 0.269(5) 0.411(4) 0.041(5) Uani 0.14 1 d . U P E 2
C43B C -0.006(9) 0.213(6) 0.466(5) 0.045(4) Uani 0.14 1 d D U P E 2
C44B C -0.097(7) 0.142(5) 0.486(4) 0.044(5) Uani 0.14 1 d D U P E 2
F12B F -0.207(4) 0.168(2) 0.507(2) 0.038(7) Uani 0.14 1 d . U P E 2
F10B F -0.052(4) 0.079(2) 0.530(2) 0.046(8) Uani 0.14 1 d . U P E 2
F11B F -0.107(4) 0.115(3) 0.441(2) 0.045(8) Uani 0.14 1 d . U P E 2
C46B C 0.132(10) 0.180(7) 0.463(5) 0.048(5) Uani 0.14 1 d D U P E 2
F17B F 0.210(5) 0.236(3) 0.432(3) 0.046(7) Uani 0.14 1 d . U P E 2
F18B F 0.136(5) 0.117(3) 0.434(3) 0.051(7) Uani 0.14 1 d . U P E 2
F16B F 0.183(4) 0.151(3) 0.520(2) 0.051(7) Uani 0.14 1 d . U P E 2
C45B C -0.019(4) 0.258(3) 0.516(2) 0.047(5) Uani 0.14 1 d D U P E 2
F13B F 0.087(3) 0.297(3) 0.5130(18) 0.042(6) Uani 0.14 1 d D U P E 2
F14B F -0.015(4) 0.215(3) 0.5769(18) 0.051(7) Uani 0.14 1 d D U P E 2
F15B F -0.101(4) 0.319(3) 0.489(2) 0.049(7) Uani 0.14 1 d D U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ta1 P1 2.586(2) . ?
Ta1 P4 2.692(2) . ?
Ta1 P2 2.674(3) . ?
Ta1 P3 2.579(2) . ?
Ta1 C2 2.092(9) . ?
Ta1 C3 2.442(8) . ?
Ta1 C5 2.368(8) . ?
Ta1 C6 2.386(8) . ?
Ta1 C4 2.393(8) . ?
Ta1 C7 2.404(8) . ?
Ta1 C1 2.091(9) . ?
Ta2 P5 2.586(2) . ?
Ta2 P6 2.703(3) . ?
Ta2 P8 2.664(3) . ?
Ta2 P7 2.593(3) . ?
Ta2 C24 2.350(8) . ?
Ta2 C20 2.089(10) . ?
Ta2 C22 2.471(9) . ?
Ta2 C23 2.409(8) . ?
Ta2 C21 2.109(8) . ?
Ta2 C25 2.414(8) . ?
Ta2 C26 2.402(9) . ?
Br1A B1A 1.977(9) . ?
Br2A B1A 1.962(9) . ?
P1 P4 2.124(4) . ?
P1 P2 2.133(4) . ?
P1 B1A 1.997(10) . ?
P1 B1B 1.997(17) . ?
P5 P6 2.129(4) . ?
P5 P8 2.149(3) . ?
P5 B1A 1.996(9) . ?
P5 B1B 1.998(17) . ?
P4 P3 2.164(4) . ?
P6 P7 2.171(4) . ?
P2 P3 2.171(4) . ?
P8 P7 2.170(4) . ?
Al1 O7 1.709(7) . ?
Al1 O5A 1.733(10) . ?
Al1 O8 1.698(8) . ?
Al1 O6A 1.702(13) . ?
Al1 O5B 1.733(18) . ?
Al1 O6B 1.76(8) . ?
O2 C2 1.151(11) . ?
O1 C1 1.127(11) . ?
O4 C21 1.104(11) . ?
O7 C47 1.344(11) . ?
F36 C54 1.331(14) . ?
O3 C20 1.143(13) . ?
F35 C54 1.334(15) . ?
F21 C48 1.288(16) . ?
F8A C42A 1.39(2) . ?
F14A C45A 1.330(14) . ?
F1A C40A 1.321(18) . ?
F16A C46A 1.323(18) . ?
F33 C53 1.311(16) . ?
F32 C53 1.292(16) . ?
F9A C42A 1.30(2) . ?
F25 C50 1.256(14) . ?
F15A C45A 1.355(13) . ?
F22 C49 1.32(2) . ?
F17A C46A 1.35(2) . ?
F18A C46A 1.31(2) . ?
F34 C54 1.296(14) . ?
O5A C39 1.368(15) . ?
O8 C51 1.344(13) . ?
C3 C8 1.544(11) . ?
C3 C4 1.456(11) . ?
C3 C7 1.431(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.435(13) . ?
C24 C25 1.420(12) . ?
F31 C53 1.365(16) . ?
F29 C52 1.328(17) . ?
F28 C52 1.363(17) . ?
F27 C50 1.314(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.416(12) . ?
C5 C4 1.426(12) . ?
C8 C10 1.533(15) . ?
C8 C11 1.544(13) . ?
C8 C9 1.533(14) . ?
O6A C43A 1.34(2) . ?
C6 C7 1.412(11) . ?
C6 C16 1.528(11) . ?
F30 C52 1.328(16) . ?
F23 C49 1.343(19) . ?
F20 C48 1.306(18) . ?
C22 C23 1.486(14) . ?
C22 C26 1.417(13) . ?
C22 C27 1.534(15) . ?
C31 C23 1.536(13) . ?
C31 C33 1.544(13) . ?
C31 C34 1.538(15) . ?
C31 C32 1.516(14) . ?
C4 C12 1.557(12) . ?
F11A C44A 1.326(19) . ?
F5A C41A 1.36(2) . ?
F10A C44A 1.308(19) . ?
F19 C48 1.392(16) . ?
C7 H7 0.9500 . ?
C12 C14 1.529(13) . ?
C12 C13 1.536(14) . ?
C12 C15 1.531(13) . ?
F12A C44A 1.33(2) . ?
F13A C45A 1.324(15) . ?
F2A C40A 1.330(15) . ?
F26 C50 1.412(15) . ?
F6A C41A 1.29(2) . ?
C25 C26 1.405(13) . ?
C25 C35 1.523(12) . ?
F7A C42A 1.37(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.538(13) . ?
C26 H26 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
F3A C40A 1.315(16) . ?
C16 C17 1.521(14) . ?
C16 C19 1.533(14) . ?
C27 C28 1.524(16) . ?
C27 C29 1.526(16) . ?
C27 C30 1.559(15) . ?
C35 C38 1.522(15) . ?
C35 C36 1.551(16) . ?
C35 C37 1.504(17) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
F24 C49 1.31(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C47 C48 1.548(15) . ?
C47 C50 1.587(18) . ?
C47 C49 1.542(18) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
F4A C41A 1.33(2) . ?
C43A C46A 1.55(2) . ?
C43A C45A 1.57(2) . ?
C43A C44A 1.56(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C51 C54 1.559(15) . ?
C51 C53 1.542(16) . ?
C51 C52 1.533(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C42A C39 1.55(2) . ?
C40A C39 1.53(2) . ?
C41A C39 1.54(2) . ?
Br1B B1B 1.968(17) . ?
Br2B B1B 1.969(17) . ?
O5B C39 1.29(2) . ?
C39 C40B 1.54(3) . ?
C39 C42B 1.54(3) . ?
C39 C41B 1.55(3) . ?
C40B F3B 1.33(3) . ?
C40B F1B 1.35(3) . ?
C40B F2B 1.33(3) . ?
C42B F8B 1.63(6) . ?
C42B F9B 1.50(8) . ?
C42B F7B 1.39(6) . ?
C41B F6B 1.39(2) . ?
C41B F4B 1.40(2) . ?
C41B F5B 1.39(2) . ?
O6B C43B 1.36(15) . ?
C43B C44B 1.55(2) . ?
C43B C46B 1.55(2) . ?
C43B C45B 1.55(2) . ?
C44B F12B 1.33(8) . ?
C44B F10B 1.32(9) . ?
C44B F11B 1.24(10) . ?
C46B F17B 1.31(14) . ?
C46B F18B 1.40(13) . ?
C46B F16B 1.38(11) . ?
C45B F13B 1.34(2) . ?
C45B F14B 1.35(2) . ?
C45B F15B 1.34(2) . ?

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
P1 Ta1 P4 47.40(8) . . ?
P1 Ta1 P2 47.81(8) . . ?
P2 Ta1 P4 73.72(9) . . ?
P3 Ta1 P1 66.82(8) . . ?
P3 Ta1 P4 48.42(9) . . ?
P3 Ta1 P2 48.78(10) . . ?
C2 Ta1 P1 78.2(3) . . ?
C2 Ta1 P4 125.4(3) . . ?
C2 Ta1 P2 72.6(2) . . ?
C2 Ta1 P3 121.2(3) . . ?
C2 Ta1 C3 96.8(3) . . ?
C2 Ta1 C5 127.2(4) . . ?
C2 Ta1 C6 92.7(4) . . ?
C2 Ta1 C4 131.0(3) . . ?
C2 Ta1 C7 76.2(3) . . ?
C3 Ta1 P1 154.1(2) . . ?
C3 Ta1 P4 128.8(2) . . ?
C3 Ta1 P2 154.8(2) . . ?
C3 Ta1 P3 133.7(2) . . ?
C5 Ta1 P1 144.4(2) . . ?
C5 Ta1 P4 104.5(2) . . ?
C5 Ta1 P2 110.5(2) . . ?
C5 Ta1 P3 77.9(2) . . ?
C5 Ta1 C3 57.3(3) . . ?
C5 Ta1 C6 34.6(3) . . ?
C5 Ta1 C4 34.9(3) . . ?
C5 Ta1 C7 56.5(3) . . ?
C6 Ta1 P1 146.8(2) . . ?
C6 Ta1 P4 134.2(2) . . ?
C6 Ta1 P2 99.0(2) . . ?
C6 Ta1 P3 92.27(19) . . ?
C6 Ta1 C3 57.9(3) . . ?
C6 Ta1 C4 58.6(3) . . ?
C6 Ta1 C7 34.3(3) . . ?
C4 Ta1 P1 147.1(2) . . ?
C4 Ta1 P4 100.9(2) . . ?
C4 Ta1 P2 143.8(2) . . ?
C4 Ta1 P3 100.5(2) . . ?
C4 Ta1 C3 35.0(3) . . ?
C4 Ta1 C7 57.6(3) . . ?
C7 Ta1 P1 154.4(2) . . ?
C7 Ta1 P4 158.2(2) . . ?
C7 Ta1 P2 120.6(2) . . ?
C7 Ta1 P3 126.5(2) . . ?
C7 Ta1 C3 34.3(3) . . ?
C1 Ta1 P1 76.7(3) . . ?
C1 Ta1 P4 73.1(2) . . ?
C1 Ta1 P2 124.0(3) . . ?
C1 Ta1 P3 121.4(2) . . ?
C1 Ta1 C2 92.2(4) . . ?
C1 Ta1 C3 78.2(3) . . ?
C1 Ta1 C5 120.7(3) . . ?
C1 Ta1 C6 136.1(3) . . ?
C1 Ta1 C4 86.2(3) . . ?
C1 Ta1 C7 106.2(3) . . ?
P5 Ta2 P6 47.42(8) . . ?
P5 Ta2 P8 48.29(8) . . ?
P5 Ta2 P7 66.98(8) . . ?
P8 Ta2 P6 73.87(9) . . ?
P7 Ta2 P6 48.34(8) . . ?
P7 Ta2 P8 48.73(9) . . ?
C24 Ta2 P5 145.4(3) . . ?
C24 Ta2 P6 105.5(2) . . ?
C24 Ta2 P8 110.6(3) . . ?
C24 Ta2 P7 78.7(3) . . ?
C24 Ta2 C22 56.9(3) . . ?
C24 Ta2 C23 35.1(3) . . ?
C24 Ta2 C25 34.6(3) . . ?
C24 Ta2 C26 55.6(3) . . ?
C20 Ta2 P5 80.8(3) . . ?
C20 Ta2 P6 127.8(3) . . ?
C20 Ta2 P8 75.1(3) . . ?
C20 Ta2 P7 123.6(3) . . ?
C20 Ta2 C24 124.4(3) . . ?
C20 Ta2 C22 93.5(4) . . ?
C20 Ta2 C23 128.1(4) . . ?
C20 Ta2 C21 89.0(4) . . ?
C20 Ta2 C25 90.2(3) . . ?
C20 Ta2 C26 73.7(4) . . ?
C22 Ta2 P5 153.8(2) . . ?
C22 Ta2 P6 129.3(2) . . ?
C22 Ta2 P8 154.3(2) . . ?
C22 Ta2 P7 134.2(2) . . ?
C23 Ta2 P5 147.0(2) . . ?
C23 Ta2 P6 100.9(2) . . ?
C23 Ta2 P8 143.9(2) . . ?
C23 Ta2 P7 100.7(3) . . ?
C23 Ta2 C22 35.4(3) . . ?
C23 Ta2 C25 59.3(3) . . ?
C21 Ta2 P5 76.3(3) . . ?
C21 Ta2 P6 75.2(3) . . ?
C21 Ta2 P8 123.7(3) . . ?
C21 Ta2 P7 123.5(3) . . ?
C21 Ta2 C24 122.4(4) . . ?
C21 Ta2 C22 78.1(3) . . ?
C21 Ta2 C23 87.4(3) . . ?
C21 Ta2 C25 135.7(4) . . ?
C21 Ta2 C26 104.7(4) . . ?
C25 Ta2 P5 146.9(2) . . ?
C25 Ta2 P6 135.0(2) . . ?
C25 Ta2 P8 98.6(2) . . ?
C25 Ta2 P7 92.9(2) . . ?
C25 Ta2 C22 57.8(3) . . ?
C26 Ta2 P5 154.4(2) . . ?
C26 Ta2 P6 158.1(2) . . ?
C26 Ta2 P8 120.7(3) . . ?
C26 Ta2 P7 126.8(2) . . ?
C26 Ta2 C22 33.8(3) . . ?
C26 Ta2 C23 57.5(3) . . ?
C26 Ta2 C25 33.9(3) . . ?
P4 P1 Ta1 68.92(9) . . ?
P4 P1 P2 98.27(15) . . ?
P2 P1 Ta1 68.26(9) . . ?
B1A P1 Ta1 135.5(3) . . ?
B1A P1 P4 127.3(3) . . ?
B1A P1 P2 132.4(3) . . ?
B1B P1 Ta1 132.3(6) . . ?
B1B P1 P4 136.8(6) . . ?
B1B P1 P2 123.7(6) . . ?
P6 P5 Ta2 69.17(9) . . ?
P6 P5 P8 97.86(13) . . ?
P8 P5 Ta2 67.76(9) . . ?
B1A P5 Ta2 131.7(3) . . ?
B1A P5 P6 124.3(3) . . ?
B1A P5 P8 136.9(3) . . ?
B1B P5 P6 133.7(6) . . ?
B1B P5 P8 128.1(6) . . ?
P1 P4 Ta1 63.68(9) . . ?
P1 P4 P3 83.11(15) . . ?
P3 P4 Ta1 63.07(9) . . ?
P5 P6 Ta2 63.41(9) . . ?
P5 P6 P7 83.29(13) . . ?
P7 P6 Ta2 63.19(9) . . ?
P1 P2 Ta1 63.93(9) . . ?
P1 P2 P3 82.73(15) . . ?
P3 P2 Ta1 63.33(10) . . ?
P4 P3 Ta1 68.52(9) . . ?
P4 P3 P2 95.90(14) . . ?
P2 P3 Ta1 67.89(9) . . ?
P5 P8 Ta2 63.95(9) . . ?
P5 P8 P7 82.87(13) . . ?
P7 P8 Ta2 63.93(10) . . ?
P6 P7 Ta2 68.47(10) . . ?
P8 P7 Ta2 67.34(10) . . ?
P8 P7 P6 95.97(13) . . ?
O7 Al1 O5A 103.4(5) . . ?
O7 Al1 O5B 115.0(13) . . ?
O7 Al1 O6B 102(2) . . ?
O8 Al1 O7 108.8(4) . . ?
O8 Al1 O5A 111.0(6) . . ?
O8 Al1 O6A 108.0(6) . . ?
O8 Al1 O5B 117.1(14) . . ?
O8 Al1 O6B 106(3) . . ?
O6A Al1 O7 114.3(5) . . ?
O6A Al1 O5A 111.1(6) . . ?
O5B Al1 O6B 107(3) . . ?
C47 O7 Al1 151.0(7) . . ?
O2 C2 Ta1 176.7(8) . . ?
C39 O5A Al1 146.7(9) . . ?
C51 O8 Al1 152.6(7) . . ?
C8 C3 Ta1 132.8(6) . . ?
C4 C3 Ta1 70.6(4) . . ?
C4 C3 C8 135.9(7) . . ?
C7 C3 Ta1 71.4(4) . . ?
C7 C3 C8 116.4(7) . . ?
C7 C3 C4 106.2(7) . . ?
Ta2 C24 H24 118.3 . . ?
C23 C24 Ta2 74.7(4) . . ?
C23 C24 H24 123.3 . . ?
C25 C24 Ta2 75.2(5) . . ?
C25 C24 H24 123.3 . . ?
C25 C24 C23 113.5(8) . . ?
Ta1 C5 H5 120.1 . . ?
C6 C5 Ta1 73.4(5) . . ?
C6 C5 H5 124.6 . . ?
C6 C5 C4 110.7(7) . . ?
C4 C5 Ta1 73.5(4) . . ?
C4 C5 H5 124.6 . . ?
O3 C20 Ta2 177.6(9) . . ?
C10 C8 C3 111.2(8) . . ?
C10 C8 C11 106.5(9) . . ?
C10 C8 C9 109.4(9) . . ?
C11 C8 C3 118.8(8) . . ?
C9 C8 C3 103.2(8) . . ?
C9 C8 C11 107.5(8) . . ?
C43A O6A Al1 151.3(13) . . ?
C5 C6 Ta1 72.0(4) . . ?
C5 C6 C16 126.9(7) . . ?
C7 C6 Ta1 73.6(5) . . ?
C7 C6 C5 106.0(7) . . ?
C7 C6 C16 125.1(8) . . ?
C16 C6 Ta1 131.9(6) . . ?
C23 C22 Ta2 70.0(5) . . ?
C23 C22 C27 133.3(9) . . ?
C26 C22 Ta2 70.4(5) . . ?
C26 C22 C23 105.7(8) . . ?
C26 C22 C27 119.6(9) . . ?
C27 C22 Ta2 134.2(6) . . ?
C23 C31 C33 113.9(8) . . ?
C23 C31 C34 109.7(8) . . ?
C34 C31 C33 106.5(9) . . ?
C32 C31 C23 108.5(8) . . ?
C32 C31 C33 110.1(9) . . ?
C32 C31 C34 107.9(9) . . ?
C3 C4 Ta1 74.3(4) . . ?
C3 C4 C12 132.6(7) . . ?
C5 C4 Ta1 71.6(5) . . ?
C5 C4 C3 106.3(7) . . ?
C5 C4 C12 120.0(7) . . ?
C12 C4 Ta1 127.5(5) . . ?
C24 C23 Ta2 70.2(5) . . ?
C24 C23 C22 103.9(7) . . ?
C24 C23 C31 120.3(8) . . ?
C22 C23 Ta2 74.5(5) . . ?
C22 C23 C31 134.5(9) . . ?
C31 C23 Ta2 128.4(7) . . ?
Ta1 C7 H7 120.5 . . ?
C3 C7 Ta1 74.3(5) . . ?
C3 C7 H7 124.7 . . ?
C6 C7 Ta1 72.2(5) . . ?
C6 C7 C3 110.7(7) . . ?
C6 C7 H7 124.7 . . ?
C14 C12 C4 116.1(8) . . ?
C14 C12 C13 112.1(9) . . ?
C14 C12 C15 105.0(8) . . ?
C13 C12 C4 105.3(8) . . ?
C15 C12 C4 110.5(8) . . ?
C15 C12 C13 107.6(8) . . ?
O1 C1 Ta1 179.1(8) . . ?
O4 C21 Ta2 177.3(9) . . ?
C24 C25 Ta2 70.2(5) . . ?
C24 C25 C35 128.9(9) . . ?
C26 C25 Ta2 72.5(5) . . ?
C26 C25 C24 103.2(8) . . ?
C26 C25 C35 126.2(9) . . ?
C35 C25 Ta2 131.9(7) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
Ta2 C26 H26 118.9 . . ?
C22 C26 Ta2 75.8(5) . . ?
C22 C26 H26 123.2 . . ?
C25 C26 Ta2 73.5(5) . . ?
C25 C26 C22 113.6(8) . . ?
C25 C26 H26 123.2 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C16 C18 111.3(8) . . ?
C6 C16 C19 110.9(8) . . ?
C17 C16 C6 106.6(7) . . ?
C17 C16 C18 109.6(9) . . ?
C17 C16 C19 109.5(9) . . ?
C19 C16 C18 109.0(8) . . ?
C22 C27 C30 105.0(9) . . ?
C28 C27 C22 111.5(10) . . ?
C28 C27 C29 105.6(10) . . ?
C28 C27 C30 107.7(10) . . ?
C29 C27 C22 118.8(9) . . ?
C29 C27 C30 107.8(10) . . ?
C25 C35 C36 105.8(9) . . ?
C38 C35 C25 111.0(8) . . ?
C38 C35 C36 108.6(10) . . ?
C37 C35 C25 110.4(9) . . ?
C37 C35 C38 110.2(11) . . ?
C37 C35 C36 110.6(11) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C47 C48 107.8(9) . . ?
O7 C47 C50 111.2(8) . . ?
O7 C47 C49 110.8(11) . . ?
C48 C47 C50 107.6(10) . . ?
C49 C47 C48 108.9(11) . . ?
C49 C47 C50 110.4(11) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6A C43A C46A 111.6(14) . . ?
O6A C43A C45A 106.5(14) . . ?
O6A C43A C44A 110.5(14) . . ?
C46A C43A C45A 110.5(15) . . ?
C46A C43A C44A 109.1(15) . . ?
C44A C43A C45A 108.6(13) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C51 C54 110.3(9) . . ?
O8 C51 C53 108.1(10) . . ?
O8 C51 C52 110.8(10) . . ?
C53 C51 C54 110.4(9) . . ?
C52 C51 C54 106.6(10) . . ?
C52 C51 C53 110.7(10) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F36 C54 F35 105.6(11) . . ?
F36 C54 C51 112.2(10) . . ?
F35 C54 C51 109.8(9) . . ?
F34 C54 F36 107.5(9) . . ?
F34 C54 F35 106.7(10) . . ?
F34 C54 C51 114.5(11) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F16A C46A F17A 107.1(15) . . ?
F16A C46A C43A 112.5(16) . . ?
F17A C46A C43A 110.6(17) . . ?
F18A C46A F16A 109.7(19) . . ?
F18A C46A F17A 105.8(16) . . ?
F18A C46A C43A 110.8(14) . . ?
F14A C45A F15A 107.5(12) . . ?
F14A C45A C43A 112.6(12) . . ?
F15A C45A C43A 109.2(12) . . ?
F13A C45A F14A 108.7(13) . . ?
F13A C45A F15A 106.2(11) . . ?
F13A C45A C43A 112.3(13) . . ?
F33 C53 F31 107.0(11) . . ?
F33 C53 C51 112.0(10) . . ?
F32 C53 F33 107.9(13) . . ?
F32 C53 F31 108.0(11) . . ?
F32 C53 C51 111.9(10) . . ?
F31 C53 C51 109.9(12) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F21 C48 F20 112.6(12) . . ?
F21 C48 F19 107.1(12) . . ?
F21 C48 C47 113.9(11) . . ?
F20 C48 F19 103.4(12) . . ?
F20 C48 C47 110.0(12) . . ?
F19 C48 C47 109.3(11) . . ?
F25 C50 F27 112.0(13) . . ?
F25 C50 F26 106.0(11) . . ?
F25 C50 C47 115.7(10) . . ?
F27 C50 F26 107.4(11) . . ?
F27 C50 C47 110.6(10) . . ?
F26 C50 C47 104.4(11) . . ?
F22 C49 F23 102.1(16) . . ?
F22 C49 C47 111.4(13) . . ?
F23 C49 C47 109.6(10) . . ?
F24 C49 F22 109.5(11) . . ?
F24 C49 F23 109.4(15) . . ?
F24 C49 C47 114.2(16) . . ?
F8A C42A C39 107.5(15) . . ?
F9A C42A F8A 111.6(17) . . ?
F9A C42A F7A 104.3(15) . . ?
F9A C42A C39 114.9(14) . . ?
F7A C42A F8A 109.6(19) . . ?
F7A C42A C39 108.8(13) . . ?
F29 C52 F28 106.2(13) . . ?
F29 C52 F30 108.8(12) . . ?
F29 C52 C51 111.7(11) . . ?
F28 C52 C51 113.1(12) . . ?
F30 C52 F28 107.3(12) . . ?
F30 C52 C51 109.5(13) . . ?
F11A C44A F12A 109.3(13) . . ?
F11A C44A C43A 110.6(14) . . ?
F10A C44A F11A 108.1(16) . . ?
F10A C44A F12A 107.1(15) . . ?
F10A C44A C43A 111.1(14) . . ?
F12A C44A C43A 110.5(14) . . ?
F1A C40A F2A 108.6(16) . . ?
F1A C40A C39 111.4(17) . . ?
F2A C40A C39 112.0(12) . . ?
F3A C40A F1A 103.8(17) . . ?
F3A C40A F2A 106.7(15) . . ?
F3A C40A C39 113.8(13) . . ?
F5A C41A C39 108.2(14) . . ?
F6A C41A F5A 105.0(16) . . ?
F6A C41A F4A 111.4(17) . . ?
F6A C41A C39 112.0(14) . . ?
F4A C41A F5A 107.6(15) . . ?
F4A C41A C39 112.2(15) . . ?
C39 O5B Al1 158(3) . . ?
O5A C39 C42A 101.6(10) . . ?
O5A C39 C40A 110.6(11) . . ?
O5A C39 C41A 111.5(12) . . ?
C40A C39 C42A 109.8(11) . . ?
C40A C39 C41A 111.8(11) . . ?
C41A C39 C42A 111.1(12) . . ?
O5B C39 C40B 107(2) . . ?
O5B C39 C42B 124(3) . . ?
O5B C39 C41B 116(2) . . ?
C40B C39 C41B 103.2(17) . . ?
C42B C39 C40B 102(2) . . ?
C42B C39 C41B 101(2) . . ?
F3B C40B C39 113(2) . . ?
F3B C40B F1B 106.5(19) . . ?
F3B C40B F2B 110(2) . . ?
F1B C40B C39 115(2) . . ?
F2B C40B C39 105(2) . . ?
F2B C40B F1B 106.6(19) . . ?
C39 C42B F8B 89(3) . . ?
F9B C42B C39 102(3) . . ?
F9B C42B F8B 105(4) . . ?
F7B C42B C39 120(4) . . ?
F7B C42B F8B 118(4) . . ?
F7B C42B F9B 118(4) . . ?
F6B C41B C39 110(3) . . ?
F6B C41B F4B 113(4) . . ?
F6B C41B F5B 118(4) . . ?
F4B C41B C39 110(2) . . ?
F5B C41B C39 109(3) . . ?
F5B C41B F4B 95(3) . . ?
Br1A B1A P1 105.9(4) . . ?
Br1A B1A P5 104.5(4) . . ?
Br2A B1A Br1A 115.8(5) . . ?
Br2A B1A P1 107.3(4) . . ?
Br2A B1A P5 111.1(4) . . ?
P5 B1A P1 112.3(5) . . ?
P1 B1B P5 112.2(11) . . ?
Br1B B1B P1 100.0(9) . . ?
Br1B B1B P5 108.7(10) . . ?
Br1B B1B Br2B 114.9(15) . . ?
Br2B B1B P1 98.5(9) . . ?
Br2B B1B P5 120.3(10) . . ?
C43B O6B Al1 155(6) . . ?
O6B C43B C44B 113(8) . . ?
O6B C43B C46B 112(7) . . ?
O6B C43B C45B 106(7) . . ?
C46B C43B C44B 111(9) . . ?
C45B C43B C44B 107(6) . . ?
C45B C43B C46B 107(7) . . ?
F12B C44B C43B 110(6) . . ?
F10B C44B C43B 113(8) . . ?
F10B C44B F12B 109(6) . . ?
F11B C44B C43B 108(6) . . ?
F11B C44B F12B 112(6) . . ?
F11B C44B F10B 105(7) . . ?
F17B C46B C43B 114(7) . . ?
F17B C46B F18B 110(9) . . ?
F17B C46B F16B 103(8) . . ?
F18B C46B C43B 107(8) . . ?
F16B C46B C43B 113(10) . . ?
F16B C46B F18B 109(8) . . ?
F13B C45B C43B 107(5) . . ?
F13B C45B F14B 97(4) . . ?
F14B C45B C43B 118(6) . . ?
F15B C45B C43B 99(6) . . ?
F15B C45B F13B 103(4) . . ?
F15B C45B F14B 129(5) . . ?

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
Ta1 C3 C8 C10 42.5(12) . . . . ?
Ta1 C3 C8 C11 -81.5(11) . . . . ?
Ta1 C3 C8 C9 159.7(7) . . . . ?
Ta1 C3 C4 C5 -65.0(5) . . . . ?
Ta1 C3 C4 C12 127.0(9) . . . . ?
Ta1 C3 C7 C6 63.5(6) . . . . ?
Ta1 C5 C6 C7 -66.3(6) . . . . ?
Ta1 C5 C6 C16 129.3(9) . . . . ?
Ta1 C5 C4 C3 66.8(5) . . . . ?
Ta1 C5 C4 C12 -123.3(7) . . . . ?
Ta1 C6 C7 C3 -64.8(6) . . . . ?
Ta1 C6 C16 C18 66.1(11) . . . . ?
Ta1 C6 C16 C17 -174.5(7) . . . . ?
Ta1 C6 C16 C19 -55.4(11) . . . . ?
Ta1 C4 C12 C14 47.7(11) . . . . ?
Ta1 C4 C12 C13 172.4(6) . . . . ?
Ta1 C4 C12 C15 -71.7(10) . . . . ?
Ta2 C24 C23 C22 67.6(6) . . . . ?
Ta2 C24 C23 C31 -123.6(8) . . . . ?
Ta2 C24 C25 C26 -65.6(6) . . . . ?
Ta2 C24 C25 C35 128.4(11) . . . . ?
Ta2 C22 C23 C24 -64.5(6) . . . . ?
Ta2 C22 C23 C31 129.2(10) . . . . ?
Ta2 C22 C26 C25 64.5(7) . . . . ?
Ta2 C22 C27 C28 49.1(13) . . . . ?
Ta2 C22 C27 C29 -74.1(14) . . . . ?
Ta2 C22 C27 C30 165.4(8) . . . . ?
Ta2 C25 C26 C22 -65.9(7) . . . . ?
Ta2 C25 C35 C38 -53.6(13) . . . . ?
Ta2 C25 C35 C36 -171.3(8) . . . . ?
Ta2 C25 C35 C37 69.0(13) . . . . ?
Al1 O7 C47 C48 -146.0(13) . . . . ?
Al1 O7 C47 C50 -28.3(19) . . . . ?
Al1 O7 C47 C49 94.9(17) . . . . ?
Al1 O5A C39 C42A 170.4(18) . . . . ?
Al1 O5A C39 C40A 54(2) . . . . ?
Al1 O5A C39 C41A -71(2) . . . . ?
Al1 O8 C51 C54 27(2) . . . . ?
Al1 O8 C51 C53 148.3(17) . . . . ?
Al1 O8 C51 C52 -90(2) . . . . ?
Al1 O6A C43A C46A 74(3) . . . . ?
Al1 O6A C43A C45A -165(2) . . . . ?
Al1 O6A C43A C44A -47(3) . . . . ?
Al1 O5B C39 C40B -106(7) . . . . ?
Al1 O5B C39 C42B 13(9) . . . . ?
Al1 O5B C39 C41B 139(7) . . . . ?
Al1 O6B C43B C44B -156(14) . . . . ?
Al1 O6B C43B C46B -30(19) . . . . ?
Al1 O6B C43B C45B 87(17) . . . . ?
O7 Al1 O5A C39 161.0(19) . . . . ?
O7 Al1 O8 C51 22(2) . . . . ?
O7 Al1 O6A C43A 73(3) . . . . ?
O7 Al1 O5B C39 -106(7) . . . . ?
O7 Al1 O6B C43B -178(16) . . . . ?
O7 C47 C48 F21 -43.7(15) . . . . ?
O7 C47 C48 F20 83.8(13) . . . . ?
O7 C47 C48 F19 -163.4(11) . . . . ?
O7 C47 C50 F25 -166.2(11) . . . . ?
O7 C47 C50 F27 -37.6(14) . . . . ?
O7 C47 C50 F26 77.7(11) . . . . ?
O7 C47 C49 F22 73.7(15) . . . . ?
O7 C47 C49 F23 -38.6(19) . . . . ?
O7 C47 C49 F24 -161.7(12) . . . . ?
F8A C42A C39 O5A 75.5(19) . . . . ?
F8A C42A C39 C40A -167.5(17) . . . . ?
F8A C42A C39 C41A -43(2) . . . . ?
F1A C40A C39 O5A 72.4(17) . . . . ?
F1A C40A C39 C42A -38.9(17) . . . . ?
F1A C40A C39 C41A -162.6(15) . . . . ?
F9A C42A C39 O5A -49.4(17) . . . . ?
F9A C42A C39 C40A 67.6(17) . . . . ?
F9A C42A C39 C41A -168.2(14) . . . . ?
O5A Al1 O7 C47 -43.4(16) . . . . ?
O5A Al1 O8 C51 -91(2) . . . . ?
O5A Al1 O6A C43A -170(3) . . . . ?
O8 Al1 O7 C47 -161.5(15) . . . . ?
O8 Al1 O5A C39 -82(2) . . . . ?
O8 Al1 O6A C43A -48(3) . . . . ?
O8 Al1 O5B C39 24(8) . . . . ?
O8 Al1 O6B C43B 68(17) . . . . ?
O8 C51 C54 F36 -75.1(13) . . . . ?
O8 C51 C54 F35 42.0(13) . . . . ?
O8 C51 C54 F34 162.0(10) . . . . ?
O8 C51 C53 F33 -77.3(13) . . . . ?
O8 C51 C53 F32 43.9(15) . . . . ?
O8 C51 C53 F31 163.9(10) . . . . ?
O8 C51 C52 F29 43.9(15) . . . . ?
O8 C51 C52 F28 163.6(10) . . . . ?
O8 C51 C52 F30 -76.8(13) . . . . ?
C3 C4 C12 C14 -56.5(13) . . . . ?
C3 C4 C12 C13 68.3(12) . . . . ?
C3 C4 C12 C15 -175.9(9) . . . . ?
C24 C25 C26 Ta2 64.0(6) . . . . ?
C24 C25 C26 C22 -1.9(10) . . . . ?
C24 C25 C35 C38 -151.6(11) . . . . ?
C24 C25 C35 C36 90.7(14) . . . . ?
C24 C25 C35 C37 -29.0(16) . . . . ?
C5 C6 C7 Ta1 65.2(6) . . . . ?
C5 C6 C7 C3 0.4(10) . . . . ?
C5 C6 C16 C18 -32.8(13) . . . . ?
C5 C6 C16 C17 86.6(11) . . . . ?
C5 C6 C16 C19 -154.3(9) . . . . ?
C5 C4 C12 C14 136.8(9) . . . . ?
C5 C4 C12 C13 -98.5(9) . . . . ?
C5 C4 C12 C15 17.4(11) . . . . ?
C8 C3 C4 Ta1 -132.3(11) . . . . ?
C8 C3 C4 C5 162.8(10) . . . . ?
C8 C3 C4 C12 -5.3(16) . . . . ?
C8 C3 C7 Ta1 129.3(8) . . . . ?
C8 C3 C7 C6 -167.2(8) . . . . ?
O6A Al1 O7 C47 77.6(16) . . . . ?
O6A Al1 O5A C39 38(2) . . . . ?
O6A Al1 O8 C51 146.9(19) . . . . ?
O6A C43A C46A F16A 160.2(15) . . . . ?
O6A C43A C46A F17A 40(2) . . . . ?
O6A C43A C46A F18A -76.6(19) . . . . ?
O6A C43A C45A F14A 39.0(17) . . . . ?
O6A C43A C45A F15A -80.4(16) . . . . ?
O6A C43A C45A F13A 162.1(12) . . . . ?
O6A C43A C44A F11A 45(2) . . . . ?
O6A C43A C44A F10A 165.4(16) . . . . ?
O6A C43A C44A F12A -75.8(18) . . . . ?
C6 C5 C4 Ta1 -64.4(6) . . . . ?
C6 C5 C4 C3 2.4(9) . . . . ?
C6 C5 C4 C12 172.2(7) . . . . ?
C4 C3 C8 C10 150.4(10) . . . . ?
C4 C3 C8 C11 26.3(16) . . . . ?
C4 C3 C8 C9 -92.5(12) . . . . ?
C4 C3 C7 Ta1 -62.4(5) . . . . ?
C4 C3 C7 C6 1.0(10) . . . . ?
C4 C5 C6 Ta1 64.5(6) . . . . ?
C4 C5 C6 C7 -1.7(9) . . . . ?
C4 C5 C6 C16 -166.1(8) . . . . ?
F5A C41A C39 O5A 79.3(15) . . . . ?
F5A C41A C39 C42A -168.1(13) . . . . ?
F5A C41A C39 C40A -45.1(17) . . . . ?
C23 C24 C25 Ta2 65.7(7) . . . . ?
C23 C24 C25 C26 0.0(11) . . . . ?
C23 C24 C25 C35 -165.9(10) . . . . ?
C23 C22 C26 Ta2 -61.6(6) . . . . ?
C23 C22 C26 C25 3.0(10) . . . . ?
C23 C22 C27 C28 154.3(10) . . . . ?
C23 C22 C27 C29 31.1(15) . . . . ?
C23 C22 C27 C30 -89.4(12) . . . . ?
C7 C3 C8 C10 -45.9(12) . . . . ?
C7 C3 C8 C11 -170.0(9) . . . . ?
C7 C3 C8 C9 71.2(10) . . . . ?
C7 C3 C4 Ta1 62.9(6) . . . . ?
C7 C3 C4 C5 -2.0(9) . . . . ?
C7 C3 C4 C12 -170.1(8) . . . . ?
C7 C6 C16 C18 165.6(9) . . . . ?
C7 C6 C16 C17 -75.0(12) . . . . ?
C7 C6 C16 C19 44.1(13) . . . . ?
F2A C40A C39 O5A -49.4(16) . . . . ?
F2A C40A C39 C42A -160.7(13) . . . . ?
F2A C40A C39 C41A 75.5(16) . . . . ?
F6A C41A C39 O5A -35.9(19) . . . . ?
F6A C41A C39 C42A 76.7(18) . . . . ?
F6A C41A C39 C40A -160.3(14) . . . . ?
C25 C24 C23 Ta2 -65.9(7) . . . . ?
C25 C24 C23 C22 1.7(10) . . . . ?
C25 C24 C23 C31 170.4(8) . . . . ?
F7A C42A C39 O5A -165.9(14) . . . . ?
F7A C42A C39 C40A -48.8(17) . . . . ?
F7A C42A C39 C41A 75.4(17) . . . . ?
C33 C31 C23 Ta2 44.7(12) . . . . ?
C33 C31 C23 C24 132.5(10) . . . . ?
C33 C31 C23 C22 -62.9(14) . . . . ?
C26 C22 C23 Ta2 61.8(6) . . . . ?
C26 C22 C23 C24 -2.7(9) . . . . ?
C26 C22 C23 C31 -169.0(9) . . . . ?
C26 C22 C27 C28 -41.8(12) . . . . ?
C26 C22 C27 C29 -165.0(9) . . . . ?
C26 C22 C27 C30 74.5(12) . . . . ?
C26 C25 C35 C38 45.4(15) . . . . ?
C26 C25 C35 C36 -72.2(13) . . . . ?
C26 C25 C35 C37 168.0(11) . . . . ?
F3A C40A C39 O5A -170.6(14) . . . . ?
F3A C40A C39 C42A 78.1(17) . . . . ?
F3A C40A C39 C41A -45.7(18) . . . . ?
C16 C6 C7 Ta1 -130.1(9) . . . . ?
C16 C6 C7 C3 165.1(8) . . . . ?
C27 C22 C23 Ta2 -132.6(10) . . . . ?
C27 C22 C23 C24 162.8(9) . . . . ?
C27 C22 C23 C31 -3.5(17) . . . . ?
C27 C22 C26 Ta2 130.5(8) . . . . ?
C27 C22 C26 C25 -164.9(8) . . . . ?
C35 C25 C26 Ta2 -129.6(10) . . . . ?
C35 C25 C26 C22 164.5(9) . . . . ?
C34 C31 C23 Ta2 -74.6(10) . . . . ?
C34 C31 C23 C24 13.2(12) . . . . ?
C34 C31 C23 C22 177.8(10) . . . . ?
C32 C31 C23 Ta2 167.7(7) . . . . ?
C32 C31 C23 C24 -104.5(11) . . . . ?
C32 C31 C23 C22 60.1(13) . . . . ?
F4A C41A C39 O5A -162.1(14) . . . . ?
F4A C41A C39 C42A -49.5(18) . . . . ?
F4A C41A C39 C40A 73.6(18) . . . . ?
C54 C51 C53 F33 43.4(15) . . . . ?
C54 C51 C53 F32 164.6(12) . . . . ?
C54 C51 C53 F31 -75.4(13) . . . . ?
C54 C51 C52 F29 -76.1(14) . . . . ?
C54 C51 C52 F28 43.6(14) . . . . ?
C54 C51 C52 F30 163.2(11) . . . . ?
C46A C43A C45A F14A 160.4(13) . . . . ?
C46A C43A C45A F15A 41.0(18) . . . . ?
C46A C43A C45A F13A -76.5(16) . . . . ?
C46A C43A C44A F11A -77.7(17) . . . . ?
C46A C43A C44A F10A 42(2) . . . . ?
C46A C43A C44A F12A 161.1(14) . . . . ?
C45A C43A C46A F16A 42(2) . . . . ?
C45A C43A C46A F17A -77.9(18) . . . . ?
C45A C43A C46A F18A 165.1(13) . . . . ?
C45A C43A C44A F11A 161.8(14) . . . . ?
C45A C43A C44A F10A -78.1(18) . . . . ?
C45A C43A C44A F12A 40.6(19) . . . . ?
C53 C51 C54 F36 165.6(10) . . . . ?
C53 C51 C54 F35 -77.3(13) . . . . ?
C53 C51 C54 F34 42.7(14) . . . . ?
C53 C51 C52 F29 163.7(11) . . . . ?
C53 C51 C52 F28 -76.5(14) . . . . ?
C53 C51 C52 F30 43.1(15) . . . . ?
C48 C47 C50 F25 -48.4(15) . . . . ?
C48 C47 C50 F27 80.3(12) . . . . ?
C48 C47 C50 F26 -164.5(10) . . . . ?
C48 C47 C49 F22 -44.7(17) . . . . ?
C48 C47 C49 F23 -157.0(14) . . . . ?
C48 C47 C49 F24 79.9(16) . . . . ?
C50 C47 C48 F21 -163.7(11) . . . . ?
C50 C47 C48 F20 -36.3(14) . . . . ?
C50 C47 C48 F19 76.5(14) . . . . ?
C50 C47 C49 F22 -162.7(12) . . . . ?
C50 C47 C49 F23 85.1(16) . . . . ?
C50 C47 C49 F24 -38.0(16) . . . . ?
C49 C47 C48 F21 76.6(16) . . . . ?
C49 C47 C48 F20 -155.9(13) . . . . ?
C49 C47 C48 F19 -43.1(16) . . . . ?
C49 C47 C50 F25 70.3(14) . . . . ?
C49 C47 C50 F27 -161.0(11) . . . . ?
C49 C47 C50 F26 -45.8(12) . . . . ?
C52 C51 C54 F36 45.3(13) . . . . ?
C52 C51 C54 F35 162.4(10) . . . . ?
C52 C51 C54 F34 -77.6(13) . . . . ?
C52 C51 C53 F33 161.2(11) . . . . ?
C52 C51 C53 F32 -77.6(15) . . . . ?
C52 C51 C53 F31 42.4(14) . . . . ?
C44A C43A C46A F16A -77(2) . . . . ?
C44A C43A C46A F17A 162.8(15) . . . . ?
C44A C43A C46A F18A 45.8(19) . . . . ?
C44A C43A C45A F14A -80.0(16) . . . . ?
C44A C43A C45A F15A 160.6(13) . . . . ?
C44A C43A C45A F13A 43.1(17) . . . . ?
O5B Al1 O7 C47 -28(2) . . . . ?
O5B Al1 O8 C51 -110(2) . . . . ?
O5B Al1 O6B C43B -57(17) . . . . ?
O5B C39 C40B F3B -70(3) . . . . ?
O5B C39 C40B F1B 167(2) . . . . ?
O5B C39 C40B F2B 50(2) . . . . ?
O5B C39 C42B F8B 50(4) . . . . ?
O5B C39 C42B F9B -55(5) . . . . ?
O5B C39 C42B F7B 173(4) . . . . ?
O5B C39 C41B F6B -90(4) . . . . ?
O5B C39 C41B F4B 144(3) . . . . ?
O5B C39 C41B F5B 41(3) . . . . ?
C40B C39 C42B F8B 171(2) . . . . ?
C40B C39 C42B F9B 66(4) . . . . ?
C40B C39 C42B F7B -66(4) . . . . ?
C40B C39 C41B F6B 153(3) . . . . ?
C40B C39 C41B F4B 27(3) . . . . ?
C40B C39 C41B F5B -76(3) . . . . ?
C42B C39 C40B F3B 158(3) . . . . ?
C42B C39 C40B F1B 35(3) . . . . ?
C42B C39 C40B F2B -82(3) . . . . ?
C42B C39 C41B F6B 47(4) . . . . ?
C42B C39 C41B F4B -79(3) . . . . ?
C42B C39 C41B F5B 178(3) . . . . ?
C41B C39 C40B F3B 53(2) . . . . ?
C41B C39 C40B F1B -70(2) . . . . ?
C41B C39 C40B F2B 172.6(19) . . . . ?
C41B C39 C42B F8B -82(3) . . . . ?
C41B C39 C42B F9B 172(3) . . . . ?
C41B C39 C42B F7B 40(4) . . . . ?
O6B Al1 O7 C47 87(3) . . . . ?
O6B Al1 O8 C51 131(3) . . . . ?
O6B Al1 O5B C39 142(7) . . . . ?
O6B C43B C44B F12B -72(8) . . . . ?
O6B C43B C44B F10B 166(7) . . . . ?
O6B C43B C44B F11B 51(9) . . . . ?
O6B C43B C46B F17B 38(11) . . . . ?
O6B C43B C46B F18B -84(10) . . . . ?
O6B C43B C46B F16B 156(8) . . . . ?
O6B C43B C45B F13B -83(7) . . . . ?
O6B C43B C45B F14B 168(5) . . . . ?
O6B C43B C45B F15B 23(7) . . . . ?
C44B C43B C46B F17B 165(8) . . . . ?
C44B C43B C46B F18B 43(11) . . . . ?
C44B C43B C46B F16B -77(10) . . . . ?
C44B C43B C45B F13B 156(6) . . . . ?
C44B C43B C45B F14B 48(9) . . . . ?
C44B C43B C45B F15B -97(7) . . . . ?
C46B C43B C44B F12B 161(7) . . . . ?
C46B C43B C44B F10B 39(10) . . . . ?
C46B C43B C44B F11B -76(9) . . . . ?
C46B C43B C45B F13B 37(9) . . . . ?
C46B C43B C45B F14B -72(8) . . . . ?
C46B C43B C45B F15B 143(8) . . . . ?
C45B C43B C44B F12B 44(10) . . . . ?
C45B C43B C44B F10B -78(9) . . . . ?
C45B C43B C44B F11B 167(7) . . . . ?
C45B C43B C46B F17B -78(11) . . . . ?
C45B C43B C46B F18B 160(7) . . . . ?
C45B C43B C46B F16B 40(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.088
_oxdiff_exptl_absorpt_empirical_full_min 0.536
_vrf_PLAT971_cr386_cua_ap_abs_ana 
;
PROBLEM: Check Calcd Resid. Dens.  0.69A   From Ta2             3.58 eA-3  
RESPONSE: The residual electron density near the Ta atoms is a result of
the high absorption (Cu radiation). 
;
_vrf_PLAT972_cr386_cua_ap_abs_ana 
;
PROBLEM: Check Calcd Resid. Dens.  0.79A   From Ta2            -5.37 eA-3  
RESPONSE: The residual electron density near the Ta atoms is a result of
the high absorption (Cu radiation). 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cr451_cub
_database_code_depnum_ccdc_archive 'CCDC 2083556'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H22 Fe P5, Al C16 F36 O4'
_chemical_formula_sum            'C33 H22 Al F36 Fe O4 P5'
_chemical_formula_weight         1404.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C156 H180 Al4 F92 Fe4 O44 P20 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0159 0.0077 '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 0.1857 0.1984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0638 0.0444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.4423 2.7385 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0440 0.0271 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2712 0.3600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   15.0993(7)
_cell_length_b                   18.0632(8)
_cell_length_c                   18.8351(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.706(5)
_cell_angle_gamma                90
_cell_volume                     4920.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10149
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.3840
_cell_measurement_theta_min      2.9550
_shelx_estimated_absorpt_T_max   0.494
_shelx_estimated_absorpt_T_min   0.343
_exptl_absorpt_coefficient_mu    4.279
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.27a (Rigaku Oxford Diffraction, 2019)
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_absorpt_special_details   ?
_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    1.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -6 9 0.0922
-6 10 5 0.1296
-1 13 0 0.1443
9 -3 -10 0.1232
6 2 9 0.1352
-3 -12 3 0.1048
-6 -3 -9 0.0883
-5 0 -9 0.0820
5 10 2 0.1482
1 4 12 0.1110
2 12 3 0.1418
-1 -5 -12 0.0836
-1 12 6 0.1151
-5 -1 13 0.1189
4 -3 -13 0.1241
-2 13 3 0.1278
6 -10 -5 0.1106
8 -7 -8 0.1067
-10 -6 3 0.0870
-4 11 -3 0.1414
-8 7 -1 0.1362
7 -8 2 0.1477
11 -2 -1 0.1579
10 -5 0 0.1497
-2 12 -4 0.1501
-9 -6 -1 0.0824
-4 10 -5 0.1363
-8 5 -5 0.1185
4 -10 5 0.1572
-1 -5 12 0.1383
1 5 12 0.1081
-3 0 14 0.1134
-1 11 7 0.1149
-4 10 8 0.1181

_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.192
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.7926 -6.1022 9.4288 -0.6594 0.1561 0.7354
-5.9500 10.4974 4.8732 -0.7884 0.1898 -0.5851
-1.4659 12.8088 -0.3683 -0.3864 0.0944 -0.9175
9.2143 -2.6516 -9.6348 0.9652 -0.2305 -0.1231
5.6486 1.8944 8.8787 0.2325 0.9725 -0.0150
-2.9182 -12.2711 3.2917 -0.0254 -0.1150 0.9930
-5.7846 -2.7168 -8.5505 -0.2316 -0.9693 0.0831
-5.2775 -0.1404 -9.4323 -0.2309 -0.9645 -0.1282
5.3142 10.4921 2.2763 0.1457 0.6161 -0.7741
0.5084 4.3462 12.0222 -0.2844 0.9565 -0.0643
2.0717 12.0197 3.4244 -0.1641 0.5460 -0.8216
-0.6059 -4.8619 -11.7848 0.2834 -0.9529 0.1078
-1.1599 11.7514 5.7184 -0.4558 0.5304 -0.7148
-4.5590 -0.9154 13.3682 -0.5936 0.6951 0.4055
4.1638 -3.3050 -13.0102 0.6475 -0.7570 -0.0877
-2.4636 12.5185 2.5201 -0.5137 0.2425 -0.8230
6.3682 -10.0443 -5.3631 0.8208 -0.1951 0.5369
8.3412 -6.5780 -8.0671 0.9521 -0.2272 0.2049
-9.5891 -6.0538 3.4085 -0.6864 -0.3719 0.6249
-4.2257 11.0023 -3.1112 -0.5114 -0.2803 -0.8124
-8.2317 7.3034 -1.2924 -0.7803 -0.4257 -0.4582
7.4161 -8.3642 1.7666 0.7302 0.3987 0.5548
10.5084 -1.5994 -0.9567 0.8780 0.4777 -0.0296
9.5815 -4.8324 0.2664 0.8521 0.4643 0.2415
-2.3077 11.8359 -3.6656 -0.3683 -0.2027 -0.9073
-9.2537 -5.5653 -0.5176 -0.5956 -0.6272 0.5018
-4.3555 9.5994 -5.4159 -0.4470 -0.4743 -0.7584
-7.9719 4.8001 -4.5073 -0.6440 -0.6810 -0.3487
4.3257 -9.6251 5.4175 0.4452 0.4724 0.7607
-1.2660 -5.3915 12.1416 -0.2144 0.7162 0.6641
0.6260 4.9388 11.7446 -0.2828 0.9523 -0.1145
-2.5428 -0.4444 13.5111 -0.4483 0.8223 0.3505
-0.8819 10.8303 7.3713 -0.4456 0.6494 -0.6162
-3.9631 10.0203 8.1642 -0.6850 0.5260 -0.5040

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26352
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        56.650
_diffrn_reflns_theta_max         75.377
_diffrn_reflns_theta_min         2.999
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  10.00   1.00   15.00    --  -44.33  57.00 -60.00   54
  2  ω   -107.00  19.00   1.00   15.00    --  -44.33   0.00  90.00  126
  3  ω     35.00  93.00   1.00   60.00    --  104.50 -61.00  90.00   58
  4  ω     43.00  93.00   1.00   60.00    --  104.50 -61.00 -90.00   50
  5  ω     86.00 173.00   1.00   60.00    --  104.50  45.00-120.00   87
  6  ω     42.00 111.00   1.00   60.00    --  104.50-125.00  60.00   69
  7  ω     35.00  93.00   1.00   60.00    --  104.50 -61.00  30.00   58
  8  ω     36.00  72.00   1.00   60.00    --  104.50 -45.00 120.00   36
  9  ω     36.00  72.00   1.00   60.00    --  104.50 -45.00 150.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0785069000
_diffrn_orient_matrix_UB_12      -0.0217332000
_diffrn_orient_matrix_UB_13      -0.0191210000
_diffrn_orient_matrix_UB_21      0.0543590000
_diffrn_orient_matrix_UB_22      0.0156533000
_diffrn_orient_matrix_UB_23      0.0716068000
_diffrn_orient_matrix_UB_31      -0.0118959000
_diffrn_orient_matrix_UB_32      -0.0723769000
_diffrn_orient_matrix_UB_33      0.0213204000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39222
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50(Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10904
_reflns_number_total             13101
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.15
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1385
_refine_ls_number_reflns         13101
_refine_ls_number_restraints     608
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.085
_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)+(0.0703P)²+4.0464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1640
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Al1-O3A \\sim Al1-O3B
 with sigma of 0.02
 C21A-C18 \\sim C21B-C18 \\sim C20B-C18 \\sim C20A-C18 \\sim C19-C18
 with sigma of 0.02
 F26B-C29B \\sim F25B-C29B \\sim F25C-C29C \\sim F27C-C29C \\sim F26C-C29C
\\sim F27B-C29B
 with sigma of 0.02
 C9B-C8B \\sim C9A-C8A \\sim C12A-C8A \\sim C12B-C8B \\sim C11B-C12B \\sim
C11A-C12A \\sim C10A-C11A ~
 C11B-C10B \\sim C10A-C9A \\sim C10B-C9B
 with sigma of 0.02
 F20B-C27B \\sim F19B-C27B \\sim F21B-C27B \\sim F21C-C27C \\sim F19C-C27C
\\sim F20C-C27C
 with sigma of 0.02
 F24A-C28A \\sim F23A-C28A \\sim F22A-C28A
 with sigma of 0.02
 F14B-C24 \\sim F14A-C24 \\sim F15B-C24 \\sim F15A-C24
 with sigma of 0.02
 F31A-C32A \\sim F33A-C32A \\sim F32A-C32A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C29A \\sim C29C \\sim C29B \\sim C26 \\sim C28B \\sim C28C \\sim C28A \\sim
C27B \\sim C27C \\sim C27A: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
C33B \\sim C33A \\sim C30 \\sim C31B \\sim C31A \\sim C32B \\sim C32A: within
1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.9A
F21C \\sim C27C \\sim F20A: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
C29B \\sim C29C \\sim F25C \\sim F25B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C21A \\sim C21B \\sim F7A \\sim F7B \\sim F8A \\sim F8B \\sim F9B \\sim F9A:
within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.9A
C7B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C1B: within 1.9A
with sigma of 0.005 and sigma for terminal atoms of 0.02 within 1.9A
C10B \\sim C16B \\sim C11B \\sim C15B \\sim C9B \\sim C14B \\sim C8B \\sim C13B
\\sim C12B \\sim C17B \\sim C12A: within 1.9A with sigma of 0.005 and sigma for
terminal atoms of 0.02 within 1.9A
C24 \\sim F13: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.9A
F15B \\sim F15A \\sim C24: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
F22C \\sim C28C \\sim F24C \\sim F23C: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
4. Others
 Fixed Sof: P5A(0.93) P4A(0.93) P1A(0.93) P3A(0.93) P2A(0.93) F16A(0.75)
 F32B(0.75) F15A(0.75) F14A(0.75) F17A(0.75) F18A(0.75) F8A(0.71) F31B(0.75)
 F33B(0.75) F7A(0.71) C8A(0.68) F4A(0.71) C12A(0.68) F6A(0.71) F9A(0.71)
 F5A(0.71) C9A(0.68) C2A(0.93) C11A(0.68) C25A(0.75) C3A(0.93) H3A(0.93)
 C32B(0.75) C10A(0.68) C7A(0.93) H7A(0.93) C13A(0.68) H13A(0.68) H13B(0.68)
 H13C(0.68) C1A(0.93) H1AA(0.93) H1AB(0.93) C21A(0.71) C17A(0.68) H17A(0.68)
 H17B(0.68) H17C(0.68) C20A(0.71) C4A(0.93) H4A(0.93) C16A(0.68) H16A(0.68)
 H16B(0.68) H16C(0.68) C15A(0.68) H15A(0.68) H15B(0.68) H15C(0.68) C14A(0.68)
 H14A(0.68) H14B(0.68) H14C(0.68) C5A(0.93) H5A(0.93) C6A(0.93) H6A(0.93)
 F31A(0.25) F36A(0.25) F35A(0.25) F33A(0.25) F32A(0.25) F34A(0.25) F30A(0.25)
 F28A(0.25) F29A(0.25) C33A(0.25) C32A(0.25) C31A(0.25) O3A(0.73) F20B(0.37)
 F23B(0.37) F26B(0.37) F25B(0.37) F22B(0.37) F19B(0.37) C27A(0.24) F24B(0.37)
 C29B(0.37) C28B(0.37) F21B(0.37) F27B(0.37) O3B(0.27) F20A(0.24) F23A(0.24)
 F26A(0.24) F25A(0.24) F22A(0.24) F19A(0.24) F24A(0.24) C29A(0.24) C28A(0.24)
 F21A(0.24) F27A(0.24) C27B(0.37) C28C(0.39) F24C(0.39) F23C(0.39) F22C(0.39)
 F21C(0.39) C27C(0.39) F20C(0.39) F19C(0.39) C29C(0.39) F27C(0.39) F25C(0.39)
 F26C(0.39) C8B(0.32) C12B(0.32) C9B(0.32) C11B(0.32) C10B(0.32) C13B(0.32)
 H13D(0.32) H13E(0.32) H13F(0.32) C17B(0.32) H17D(0.32) H17E(0.32) H17F(0.32)
 C16B(0.32) H16D(0.32) H16E(0.32) H16F(0.32) C15B(0.32) H15D(0.32) H15E(0.32)
 H15F(0.32) C14B(0.32) H14D(0.32) H14E(0.32) H14F(0.32) P1B(0.07) P2B(0.07)
 P5B(0.07) P4B(0.07) P3B(0.07) F16B(0.25) F15B(0.25) F14B(0.25) F17B(0.25)
 F18B(0.25) C25B(0.25) F8B(0.29) F7B(0.29) F4B(0.29) F6B(0.29) F9B(0.29)
 F5B(0.29) C21B(0.29) C20B(0.29) F36B(0.75) F35B(0.75) F34B(0.75) F29B(0.75)
 F30B(0.75) F28B(0.75) C33B(0.75) C31B(0.75) C1B(0.07) H1BA(0.07) H1BB(0.07)
 C2B(0.07) C7B(0.07) H7B(0.07) C6B(0.07) H6B(0.07) C5B(0.07) H5B(0.07)
 C4B(0.07) H4B(0.07) C3B(0.07) H3B(0.07) O4B(0.75) O4A(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB)
5.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C7A(H7A), C4A(H4A), C5A(H5A), C6A(H6A), C7B(H7B), C6B(H6B),
 C5B(H5B), C4B(H4B), C3B(H3B)
5.c Fitted hexagon refined as free rotating group:
 C2B(C7B,C6B,C5B,C4B,C3B)
5.d Idealised Me refined as rotating group:
 C13A(H13A,H13B,H13C), C17A(H17A,H17B,H17C), C16A(H16A,H16B,H16C), C15A(H15A,
 H15B,H15C), C14A(H14A,H14B,H14C), C13B(H13D,H13E,H13F), C17B(H17D,H17E,H17F),
 C16B(H16D,H16E,H16F), C15B(H15D,H15E,H15F), C14B(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.22432(3) 0.92392(2) 0.53475(2) 0.03124(10) Uani 1 1 d . . . . .
Al1 Al 0.79708(5) 0.64843(4) 0.60427(4) 0.02626(15) Uani 1 1 d D . . . .
P5A P 1.07138(6) 0.88884(5) 0.52719(7) 0.04199(19) Uani 0.93 1 d . . P A 1
P4A P 1.13057(6) 0.96844(5) 0.60847(5) 0.04384(19) Uani 0.93 1 d . . P A 1
P1A P 1.09768(8) 0.93746(7) 0.43443(6) 0.0442(2) Uani 0.93 1 d . . P A 1
P3A P 1.20162(7) 1.04995(5) 0.56426(7) 0.0508(2) Uani 0.93 1 d . . P A 1
P2A P 1.19135(8) 1.02545(6) 0.45269(7) 0.0522(3) Uani 0.93 1 d . . P A 1
F10 F 0.8349(2) 0.36917(11) 0.67582(15) 0.0694(7) Uani 1 1 d . . . . .
F11 F 0.93126(16) 0.45060(14) 0.66144(17) 0.0693(7) Uani 1 1 d . . . . .
F13 F 0.61724(15) 0.51515(15) 0.62307(18) 0.0727(7) Uani 1 1 d . U . . .
F12 F 0.8260(2) 0.40951(15) 0.56800(15) 0.0759(8) Uani 1 1 d . . . . .
O2 O 0.80770(15) 0.55533(12) 0.62213(15) 0.0475(5) Uani 1 1 d . . . . .
O1 O 0.68440(14) 0.67384(12) 0.59465(15) 0.0481(5) Uani 1 1 d . . . . .
F2 F 0.5879(2) 0.85259(13) 0.55391(18) 0.0790(8) Uani 1 1 d . . . . .
F16A F 0.7545(3) 0.56972(19) 0.74080(19) 0.0538(8) Uani 0.75 1 d . . P B 1
F3 F 0.6115(3) 0.77848(19) 0.47154(17) 0.0959(10) Uani 1 1 d . . . . .
F32B F 0.7364(5) 0.7321(4) 0.3858(5) 0.079(2) Uani 0.75 1 d . . P C 2
F15A F 0.6610(4) 0.4846(4) 0.5295(2) 0.0726(14) Uani 0.75 1 d D U P D 1
F14A F 0.6564(4) 0.4032(2) 0.6125(3) 0.0698(12) Uani 0.75 1 d D . P D 1
F17A F 0.8754(3) 0.5022(3) 0.7703(2) 0.0632(10) Uani 0.75 1 d . . P B 1
F18A F 0.7411(3) 0.4534(2) 0.7559(2) 0.0638(9) Uani 0.75 1 d . . P B 1
F1 F 0.72430(19) 0.80992(15) 0.5636(3) 0.0999(12) Uani 1 1 d . . . . .
F8A F 0.5247(3) 0.6519(3) 0.4922(4) 0.0747(14) Uani 0.71 1 d . U P E 1
F31B F 0.7490(2) 0.6249(2) 0.33818(16) 0.0671(9) Uani 0.75 1 d . . P C 2
F33B F 0.6837(2) 0.6342(2) 0.42548(19) 0.0685(9) Uani 0.75 1 d . . P C 2
F7A F 0.4974(4) 0.6500(4) 0.5987(4) 0.0853(19) Uani 0.71 1 d . U P E 1
C8A C 1.3348(8) 0.8822(6) 0.5034(6) 0.0341(16) Uani 0.68 1 d D . P A 1
F4A F 0.6976(3) 0.7982(3) 0.6922(3) 0.0803(14) Uani 0.71 1 d . . P F 1
C18 C 0.61919(19) 0.72493(16) 0.58850(17) 0.0387(6) Uani 1 1 d D . . . .
C12A C 1.3683(7) 0.9296(4) 0.5658(4) 0.0330(11) Uani 0.68 1 d D U P A 1
F6A F 0.5502(4) 0.7880(3) 0.6701(3) 0.0876(14) Uani 0.71 1 d . . P F 1
F9A F 0.4593(3) 0.7442(3) 0.5290(4) 0.0892(17) Uani 0.71 1 d . U P E 1
C23 C 0.8450(3) 0.43020(19) 0.6387(2) 0.0519(8) Uani 1 1 d . . . . .
F5A F 0.6406(4) 0.6960(3) 0.7138(3) 0.0893(16) Uani 0.71 1 d . . P F 1
C9A C 1.2848(3) 0.8223(3) 0.5253(4) 0.0358(10) Uani 0.68 1 d D . P A 1
C19 C 0.6359(3) 0.7928(2) 0.5439(3) 0.0608(10) Uani 1 1 d D . . . .
C2A C 0.9868(3) 0.9042(2) 0.29517(19) 0.0516(9) Uani 0.93 1 d . . P A 1
C11A C 1.3416(3) 0.8998(3) 0.6267(3) 0.0362(10) Uani 0.68 1 d D . P A 1
C25A C 0.7872(6) 0.5045(4) 0.7294(5) 0.0422(14) Uani 0.75 1 d . . P B 1
C3A C 0.9069(4) 0.8677(3) 0.2979(2) 0.0637(12) Uani 0.93 1 d . . P A 1
H3A H 0.910921 0.829123 0.333069 0.076 Uiso 0.93 1 calc R U P A 1
C32B C 0.7522(5) 0.6590(4) 0.4020(3) 0.0519(12) Uani 0.75 1 d . U P C 2
C24 C 0.6776(3) 0.4744(2) 0.6006(2) 0.0590(9) Uani 1 1 d D U . . .
C10A C 1.2897(3) 0.8347(3) 0.6014(3) 0.0375(10) Uani 0.68 1 d D . P A 1
C7A C 0.9802(5) 0.9602(3) 0.2444(3) 0.0738(15) Uani 0.93 1 d . . P A 1
H7A H 1.033622 0.986894 0.242451 0.089 Uiso 0.93 1 calc R U P A 1
C13A C 1.3555(5) 0.8916(4) 0.4305(4) 0.0475(16) Uani 0.68 1 d . . P A 1
H13A H 1.354034 0.944316 0.417990 0.071 Uiso 0.68 1 calc R U P A 1
H13B H 1.308942 0.865123 0.391712 0.071 Uiso 0.68 1 calc R U P A 1
H13C H 1.416909 0.871433 0.434207 0.071 Uiso 0.68 1 calc R U P A 1
C1A C 1.0774(3) 0.8827(3) 0.3481(2) 0.0665(13) Uani 0.93 1 d . . P A 1
H1AA H 1.127824 0.891895 0.325245 0.080 Uiso 0.93 1 calc R U P A 1
H1AB H 1.077070 0.829230 0.359621 0.080 Uiso 0.93 1 calc R U P A 1
C21A C 0.5231(7) 0.6919(9) 0.5483(10) 0.070(3) Uani 0.71 1 d D U P E 1
C17A C 1.4319(4) 0.9949(4) 0.5724(3) 0.0421(11) Uani 0.68 1 d . . P A 1
H17A H 1.496218 0.978203 0.590712 0.063 Uiso 0.68 1 calc R U P A 1
H17B H 1.419177 1.030905 0.607099 0.063 Uiso 0.68 1 calc R U P A 1
H17C H 1.421758 1.018049 0.523651 0.063 Uiso 0.68 1 calc R U P A 1
C20A C 0.6283(5) 0.7515(6) 0.6686(4) 0.065(2) Uani 0.71 1 d D . P F 1
C4A C 0.8223(4) 0.8863(4) 0.2508(3) 0.0839(17) Uani 0.93 1 d . . P A 1
H4A H 0.768121 0.861444 0.254001 0.101 Uiso 0.93 1 calc R U P A 1
C16A C 1.3679(4) 0.9275(4) 0.7048(3) 0.0589(15) Uani 0.68 1 d . . P A 1
H16A H 1.378054 0.981080 0.705164 0.088 Uiso 0.68 1 calc R U P A 1
H16B H 1.424826 0.902894 0.733468 0.088 Uiso 0.68 1 calc R U P A 1
H16C H 1.318076 0.916575 0.726999 0.088 Uiso 0.68 1 calc R U P A 1
C15A C 1.2506(4) 0.7823(4) 0.6465(5) 0.072(2) Uani 0.68 1 d . . P A 1
H15A H 1.238670 0.809004 0.688094 0.108 Uiso 0.68 1 calc R U P A 1
H15B H 1.294916 0.742300 0.665532 0.108 Uiso 0.68 1 calc R U P A 1
H15C H 1.192578 0.761287 0.615242 0.108 Uiso 0.68 1 calc R U P A 1
C14A C 1.2414(4) 0.7591(3) 0.4781(5) 0.0602(16) Uani 0.68 1 d . . P A 1
H14A H 1.229041 0.772781 0.425824 0.090 Uiso 0.68 1 calc R U P A 1
H14B H 1.183181 0.746274 0.488284 0.090 Uiso 0.68 1 calc R U P A 1
H14C H 1.283273 0.716504 0.489040 0.090 Uiso 0.68 1 calc R U P A 1
C5A C 0.8163(5) 0.9395(4) 0.2005(3) 0.097(2) Uani 0.93 1 d . . P A 1
H5A H 0.757644 0.951503 0.167289 0.117 Uiso 0.93 1 calc R U P A 1
C6A C 0.8935(6) 0.9773(4) 0.1958(3) 0.096(2) Uani 0.93 1 d . . P A 1
H6A H 0.888044 1.014884 0.159522 0.115 Uiso 0.93 1 calc R U P A 1
F31A F 0.7640(16) 0.7461(14) 0.3914(19) 0.079(6) Uani 0.25 1 d D . P C 1
F36A F 0.9391(16) 0.5618(14) 0.5428(11) 0.067(5) Uani 0.25 1 d . . P C 1
F35A F 0.8375(14) 0.5335(9) 0.4332(9) 0.098(5) Uani 0.25 1 d . . P C 1
F33A F 0.8224(9) 0.6673(8) 0.3380(4) 0.084(4) Uani 0.25 1 d D . P C 1
F32A F 0.7047(8) 0.6376(6) 0.3762(6) 0.069(3) Uani 0.25 1 d D . P C 1
F34A F 0.9675(9) 0.5938(7) 0.4378(8) 0.084(4) Uani 0.25 1 d . . P C 1
F30A F 0.8836(6) 0.7847(4) 0.5127(5) 0.0525(18) Uani 0.25 1 d . . P C 1
F28A F 0.9557(7) 0.7425(8) 0.4365(6) 0.070(3) Uani 0.25 1 d . . P C 1
F29A F 0.9926(6) 0.7050(6) 0.5490(5) 0.059(2) Uani 0.25 1 d . . P C 1
C33A C 0.9005(14) 0.5862(13) 0.4720(11) 0.049(3) Uani 0.25 1 d . U P C 1
C32A C 0.7824(10) 0.6762(10) 0.3906(9) 0.050(3) Uani 0.25 1 d D U P C 1
C31A C 0.9198(10) 0.7246(9) 0.4914(8) 0.050(2) Uani 0.25 1 d . U P C 1
O3A O 0.8649(3) 0.6967(2) 0.6792(2) 0.0342(7) Uani 0.73 1 d D . P G 1
F20B F 1.0079(18) 0.6074(8) 0.7073(12) 0.091(8) Uani 0.37 1 d D . P G 2
F23B F 0.8698(17) 0.7528(14) 0.8004(8) 0.055(4) Uani 0.37 1 d . . P G 2
F26B F 0.9279(10) 0.8167(10) 0.6205(8) 0.047(3) Uani 0.37 1 d D . P G 2
F25B F 1.0577(10) 0.8153(10) 0.7067(14) 0.057(4) Uani 0.37 1 d D U P G 2
F22B F 1.0061(13) 0.7981(7) 0.8291(11) 0.059(3) Uani 0.37 1 d . . P G 2
F19B F 1.0993(6) 0.6863(6) 0.7823(7) 0.064(3) Uani 0.37 1 d D . P G 2
C27A C 1.004(2) 0.667(2) 0.7595(18) 0.045(3) Uani 0.24 1 d . U P G 1
F24B F 0.8892(5) 0.8428(4) 0.7487(4) 0.0558(15) Uani 0.37 1 d . . P G 2
C29B C 0.9878(6) 0.7722(5) 0.6677(5) 0.0445(16) Uani 0.37 1 d D U P G 2
C28B C 0.9266(6) 0.7794(5) 0.7782(5) 0.0456(16) Uani 0.37 1 d . U P G 2
F21B F 0.9840(12) 0.6363(7) 0.8129(7) 0.064(3) Uani 0.37 1 d D . P G 2
F27B F 1.0264(6) 0.7283(5) 0.6285(5) 0.0582(19) Uani 0.37 1 d D . P G 2
O3B O 0.8818(7) 0.7059(5) 0.6581(5) 0.0309(18) Uani 0.27 1 d D . P G 2
F20A F 1.0410(13) 0.6289(10) 0.7075(10) 0.063(4) Uani 0.24 1 d . U P G 1
F23A F 0.8134(6) 0.6895(6) 0.7721(4) 0.054(2) Uani 0.24 1 d D . P G 1
F26A F 0.9363(11) 0.8446(6) 0.6753(7) 0.070(4) Uani 0.24 1 d . . P G 1
F25A F 1.0295(7) 0.8268(5) 0.7847(5) 0.063(3) Uani 0.24 1 d . . P G 1
F22A F 0.9282(8) 0.7414(7) 0.8507(5) 0.064(3) Uani 0.24 1 d D . P G 1
F19A F 1.0788(11) 0.6819(12) 0.8142(8) 0.065(4) Uani 0.24 1 d . . P G 1
F24A F 0.8371(7) 0.8047(6) 0.7646(6) 0.063(2) Uani 0.24 1 d D . P G 1
C29A C 0.9905(10) 0.7947(8) 0.7192(9) 0.044(2) Uani 0.24 1 d . U P G 1
C28A C 0.8795(11) 0.7399(7) 0.7804(9) 0.041(3) Uani 0.24 1 d D U P G 1
F21A F 0.9636(9) 0.6054(6) 0.7852(6) 0.068(3) Uani 0.24 1 d . . P G 1
F27A F 1.0607(10) 0.7764(10) 0.6900(7) 0.082(5) Uani 0.24 1 d . . P G 1
C27B C 1.0131(12) 0.6610(12) 0.7567(11) 0.046(3) Uani 0.37 1 d D U P G 2
C28C C 0.9575(6) 0.7275(5) 0.7959(4) 0.0413(14) Uani 0.39 1 d . U P G 3
F24C F 0.8796(16) 0.7458(11) 0.8180(7) 0.045(3) Uani 0.39 1 d . U P G 3
F23C F 0.9801(11) 0.6610(7) 0.8287(7) 0.063(3) Uani 0.39 1 d . U P G 3
F22C F 1.0234(10) 0.7732(7) 0.8343(9) 0.064(3) Uani 0.39 1 d . U P G 3
F21C F 1.0123(11) 0.6073(7) 0.7093(6) 0.047(3) Uani 0.39 1 d D U P G 3
C27C C 1.0326(5) 0.6774(5) 0.7022(4) 0.0442(15) Uani 0.39 1 d D U P G 3
F20C F 1.0421(5) 0.6896(5) 0.6350(4) 0.0583(18) Uani 0.39 1 d D . P G 3
F19C F 1.1114(7) 0.6917(9) 0.7506(5) 0.066(3) Uani 0.39 1 d D . P G 3
C29C C 0.9568(7) 0.8057(7) 0.6838(5) 0.0470(17) Uani 0.39 1 d D U P G 3
F27C F 0.9239(14) 0.8020(10) 0.6107(8) 0.063(5) Uani 0.39 1 d D . P G 3
F25C F 1.0424(10) 0.8315(9) 0.7039(15) 0.060(4) Uani 0.39 1 d D U P G 3
F26C F 0.9054(6) 0.8508(4) 0.7116(6) 0.070(2) Uani 0.39 1 d D . P G 3
C26 C 0.9453(2) 0.72474(17) 0.71806(16) 0.0393(6) Uani 1 1 d . U . . .
C8B C 1.342(2) 0.8911(14) 0.5006(14) 0.037(2) Uani 0.32 1 d D U P A 2
C12B C 1.3715(15) 0.9160(11) 0.5758(11) 0.0364(19) Uani 0.32 1 d D U P A 2
C9B C 1.2833(9) 0.8285(7) 0.4941(7) 0.041(2) Uani 0.32 1 d D U P A 2
C11B C 1.3258(9) 0.8726(8) 0.6178(7) 0.0408(17) Uani 0.32 1 d D U P A 2
C10B C 1.2751(8) 0.8182(7) 0.5673(8) 0.0449(19) Uani 0.32 1 d D U P A 2
C13B C 1.3743(15) 0.9223(11) 0.4399(12) 0.066(4) Uani 0.32 1 d . U P A 2
H13D H 1.327213 0.914041 0.392453 0.099 Uiso 0.32 1 calc R U P A 2
H13E H 1.432071 0.898069 0.439027 0.099 Uiso 0.32 1 calc R U P A 2
H13F H 1.385008 0.975608 0.447768 0.099 Uiso 0.32 1 calc R U P A 2
C17B C 1.4300(14) 0.9766(11) 0.6000(13) 0.077(5) Uani 0.32 1 d . U P A 2
H17D H 1.436977 1.004017 0.557014 0.116 Uiso 0.32 1 calc R U P A 2
H17E H 1.490658 0.959154 0.629958 0.116 Uiso 0.32 1 calc R U P A 2
H17F H 1.403280 1.009269 0.630022 0.116 Uiso 0.32 1 calc R U P A 2
C16B C 1.3381(14) 0.8696(15) 0.6947(10) 0.105(6) Uani 0.32 1 d . U P A 2
H16D H 1.344877 0.919942 0.715027 0.157 Uiso 0.32 1 calc R U P A 2
H16E H 1.393833 0.840903 0.718536 0.157 Uiso 0.32 1 calc R U P A 2
H16F H 1.284272 0.845888 0.704218 0.157 Uiso 0.32 1 calc R U P A 2
C15B C 1.2256(14) 0.7476(10) 0.5876(15) 0.099(5) Uani 0.32 1 d . U P A 2
H15D H 1.194414 0.760838 0.624796 0.149 Uiso 0.32 1 calc R U P A 2
H15E H 1.271654 0.709003 0.607515 0.149 Uiso 0.32 1 calc R U P A 2
H15F H 1.179920 0.729065 0.542927 0.149 Uiso 0.32 1 calc R U P A 2
C14B C 1.2496(10) 0.7769(9) 0.4297(12) 0.080(5) Uani 0.32 1 d . U P A 2
H14D H 1.195187 0.750020 0.434437 0.120 Uiso 0.32 1 calc R U P A 2
H14E H 1.298627 0.741459 0.429230 0.120 Uiso 0.32 1 calc R U P A 2
H14F H 1.233083 0.805290 0.383480 0.120 Uiso 0.32 1 calc R U P A 2
P1B P 1.1708(6) 1.0040(6) 0.5922(6) 0.036(2) Uani 0.07 1 d . . P A 2
P2B P 1.0897(7) 0.9111(7) 0.5625(8) 0.0342(19) Uani 0.07 1 d . . P A 2
P5B P 1.2272(10) 1.0484(7) 0.5122(9) 0.052(3) Uani 0.07 1 d . . P A 2
P4B P 1.1507(9) 0.9900(8) 0.4193(7) 0.048(3) Uani 0.07 1 d . . P A 2
P3B P 1.0716(9) 0.9108(10) 0.4499(7) 0.047(3) Uani 0.07 1 d . . P A 2
F16B F 0.7225(8) 0.5456(6) 0.7452(6) 0.054(2) Uani 0.25 1 d . . P B 2
F15B F 0.6834(13) 0.5039(10) 0.5333(7) 0.085(5) Uani 0.25 1 d D U P D 2
F14B F 0.6649(10) 0.4062(6) 0.5748(9) 0.079(4) Uani 0.25 1 d D . P D 2
F17B F 0.8425(10) 0.4784(8) 0.7790(7) 0.068(3) Uani 0.25 1 d . . P B 2
F18B F 0.7046(10) 0.4296(7) 0.7297(10) 0.078(4) Uani 0.25 1 d . . P B 2
C22 C 0.7780(2) 0.49300(14) 0.64680(16) 0.0350(5) Uani 1 1 d . . . . .
C25B C 0.765(2) 0.4853(12) 0.7284(18) 0.050(6) Uani 0.25 1 d . . P B 2
F8B F 0.5613(8) 0.6452(7) 0.4835(6) 0.064(3) Uani 0.29 1 d . U P E 2
F7B F 0.4918(12) 0.6335(9) 0.5676(10) 0.084(4) Uani 0.29 1 d . U P E 2
F4B F 0.6436(14) 0.8015(9) 0.6931(7) 0.124(7) Uani 0.29 1 d . . P E 2
F6B F 0.4933(8) 0.7721(7) 0.6367(7) 0.085(4) Uani 0.29 1 d . . P E 2
F9B F 0.4699(8) 0.7321(7) 0.4924(6) 0.071(3) Uani 0.29 1 d . U P E 2
F5B F 0.5830(10) 0.6878(8) 0.7002(7) 0.088(4) Uani 0.29 1 d . . P E 2
C21B C 0.5331(19) 0.685(3) 0.537(3) 0.073(4) Uani 0.29 1 d D U P E 2
C20B C 0.5840(18) 0.7461(12) 0.6565(10) 0.067(5) Uani 0.29 1 d D . P E 2
F36B F 0.9411(7) 0.5512(6) 0.5226(4) 0.085(2) Uani 0.75 1 d . . P C 2
F35B F 0.8033(4) 0.52085(18) 0.4579(2) 0.0709(11) Uani 0.75 1 d . . P C 2
F34B F 0.9059(3) 0.5484(2) 0.4040(2) 0.0779(11) Uani 0.75 1 d . . P C 2
F29B F 0.9103(4) 0.7664(2) 0.4584(2) 0.0970(17) Uani 0.75 1 d . . P C 2
F30B F 0.9167(3) 0.6918(2) 0.37068(17) 0.0820(12) Uani 0.75 1 d . . P C 2
F28B F 1.0046(2) 0.6745(4) 0.4808(2) 0.1054(18) Uani 0.75 1 d . . P C 2
C33B C 0.8722(5) 0.5634(5) 0.4604(4) 0.0540(15) Uani 0.75 1 d . U P C 2
C31B C 0.9216(4) 0.6948(4) 0.4430(3) 0.0646(13) Uani 0.75 1 d . U P C 2
C30 C 0.8461(2) 0.6497(2) 0.46332(16) 0.0430(6) Uani 1 1 d . U . . .
C1B C 1.215(3) 1.024(2) 0.690(2) 0.040(5) Uani 0.07 1 d . U P A 2
H1BA H 1.244342 0.978719 0.716072 0.048 Uiso 0.07 1 calc R U P A 2
H1BB H 1.263706 1.062369 0.697140 0.048 Uiso 0.07 1 calc R U P A 2
C2B C 1.1445(17) 1.0497(15) 0.7237(17) 0.041(4) Uani 0.07 1 d G U P A 2
C7B C 1.088(2) 0.9974(12) 0.7431(18) 0.041(4) Uani 0.07 1 d G U P A 2
H7B H 1.101708 0.946171 0.741806 0.049 Uiso 0.07 1 calc R U P A 2
C6B C 1.0115(19) 1.0201(14) 0.765(2) 0.042(5) Uani 0.07 1 d G U P A 2
H6B H 0.972924 0.984340 0.777829 0.050 Uiso 0.07 1 calc R U P A 2
C5B C 0.9914(17) 1.0950(16) 0.7665(18) 0.042(4) Uani 0.07 1 d G U P A 2
H5B H 0.939164 1.110510 0.781084 0.051 Uiso 0.07 1 calc R U P A 2
C4B C 1.048(2) 1.1473(12) 0.7470(18) 0.043(4) Uani 0.07 1 d G U P A 2
H4B H 1.034189 1.198512 0.748316 0.051 Uiso 0.07 1 calc R U P A 2
C3B C 1.1244(19) 1.1246(13) 0.726(2) 0.041(4) Uani 0.07 1 d G U P A 2
H3B H 1.162974 1.160345 0.712292 0.049 Uiso 0.07 1 calc R U P A 2
O4B O 0.8402(2) 0.66762(17) 0.52908(16) 0.0361(6) Uani 0.75 1 d . . P C 2
O4A O 0.7948(6) 0.6586(5) 0.5170(4) 0.0301(15) Uani 0.25 1 d . . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P5A 2.3591(10) . ?
Fe1 P4A 2.3893(9) . ?
Fe1 P1A 2.2824(11) . ?
Fe1 P3A 2.3915(10) . ?
Fe1 P2A 2.3576(10) . ?
Fe1 C8A 2.066(13) . ?
Fe1 C12A 2.085(10) . ?
Fe1 C9A 2.080(5) . ?
Fe1 C11A 2.136(5) . ?
Fe1 C10A 2.106(4) . ?
Fe1 C8B 2.14(3) . ?
Fe1 C12B 2.14(2) . ?
Fe1 C9B 2.177(13) . ?
Fe1 C11B 2.067(11) . ?
Fe1 C10B 2.084(11) . ?
Fe1 P1B 2.102(10) . ?
Fe1 P2B 2.252(10) . ?
Fe1 P5B 2.292(13) . ?
Fe1 P4B 2.450(13) . ?
Fe1 P3B 2.410(12) . ?
Al1 O2 1.714(2) . ?
Al1 O1 1.721(2) . ?
Al1 O3A 1.724(4) . ?
Al1 O3B 1.731(9) . ?
Al1 O4B 1.755(3) . ?
Al1 O4A 1.644(8) . ?
P5A P4A 2.1032(15) . ?
P5A P1A 2.0928(17) . ?
P4A P3A 2.1273(14) . ?
P1A P2A 2.0893(18) . ?
P1A C1A 1.853(4) . ?
P3A P2A 2.1091(17) . ?
F10 C23 1.337(4) . ?
F11 C23 1.301(5) . ?
F13 C24 1.331(5) . ?
F12 C23 1.333(5) . ?
O2 C22 1.343(3) . ?
O1 C18 1.330(3) . ?
F2 C19 1.343(5) . ?
F16A C25A 1.318(9) . ?
F3 C19 1.331(6) . ?
F32B C32B 1.360(9) . ?
F15A C24 1.304(6) . ?
F14A C24 1.360(5) . ?
F17A C25A 1.333(9) . ?
F18A C25A 1.336(7) . ?
F1 C19 1.315(5) . ?
F8A C21A 1.286(15) . ?
F31B C32B 1.339(6) . ?
F33B C32B 1.315(7) . ?
F7A C21A 1.36(2) . ?
C8A C12A 1.424(8) . ?
C8A C9A 1.445(8) . ?
C8A C13A 1.503(14) . ?
F4A C20A 1.317(12) . ?
C18 C19 1.548(5) . ?
C18 C21A 1.550(8) . ?
C18 C20A 1.551(8) . ?
C18 C21B 1.555(15) . ?
C18 C20B 1.568(12) . ?
C12A C11A 1.426(7) . ?
C12A C17A 1.503(10) . ?
F6A C20A 1.359(8) . ?
F9A C21A 1.323(17) . ?
C23 C22 1.557(4) . ?
F5A C20A 1.294(11) . ?
C9A C10A 1.433(7) . ?
C9A C14A 1.478(7) . ?
C2A C3A 1.388(7) . ?
C2A C7A 1.376(6) . ?
C2A C1A 1.494(6) . ?
C11A C10A 1.417(6) . ?
C11A C16A 1.496(8) . ?
C25A C22 1.536(9) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.372(7) . ?
C32B C30 1.559(7) . ?
C24 F15B 1.402(14) . ?
C24 F14B 1.319(11) . ?
C24 C22 1.551(5) . ?
C10A C15A 1.502(7) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.399(9) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.335(10) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.376(11) . ?
C6A H6A 0.9500 . ?
F31A C32A 1.294(18) . ?
F36A C33A 1.37(3) . ?
F35A C33A 1.40(2) . ?
F33A C32A 1.311(14) . ?
F32A C32A 1.323(15) . ?
F34A C33A 1.35(2) . ?
F30A C31A 1.327(18) . ?
F28A C31A 1.339(17) . ?
F29A C31A 1.350(17) . ?
C33A C30 1.39(2) . ?
C32A C30 1.508(18) . ?
C31A C30 1.736(16) . ?
O3A C26 1.324(5) . ?
F20B C27B 1.329(14) . ?
F23B C28B 1.16(3) . ?
F26B C29B 1.340(13) . ?
F25B C29B 1.347(11) . ?
F22B C28B 1.35(2) . ?
F19B C27B 1.333(14) . ?
C27A F20A 1.43(4) . ?
C27A F19A 1.32(3) . ?
C27A F21A 1.42(3) . ?
C27A C26 1.45(4) . ?
F24B C28B 1.325(12) . ?
C29B F27B 1.326(10) . ?
C29B C26 1.548(9) . ?
C28B C26 1.589(10) . ?
F21B C27B 1.335(15) . ?
O3B C26 1.299(9) . ?
F23A C28A 1.327(14) . ?
F26A C29A 1.33(2) . ?
F25A C29A 1.336(16) . ?
F22A C28A 1.318(14) . ?
F24A C28A 1.327(14) . ?
C29A F27A 1.37(2) . ?
C29A C26 1.433(13) . ?
C28A C26 1.76(2) . ?
C27B C26 1.57(2) . ?
C28C F24C 1.40(3) . ?
C28C F23C 1.349(16) . ?
C28C F22C 1.334(15) . ?
C28C C26 1.425(8) . ?
F21C C27C 1.319(14) . ?
C27C F20C 1.331(10) . ?
C27C F19C 1.300(11) . ?
C27C C26 1.669(10) . ?
C29C F27C 1.325(13) . ?
C29C F25C 1.323(13) . ?
C29C F26C 1.331(10) . ?
C29C C26 1.629(13) . ?
C8B C12B 1.430(14) . ?
C8B C9B 1.422(14) . ?
C8B C13B 1.48(3) . ?
C12B C11B 1.425(13) . ?
C12B C17B 1.40(3) . ?
C9B C10B 1.432(12) . ?
C9B C14B 1.50(2) . ?
C11B C10B 1.428(12) . ?
C11B C16B 1.41(2) . ?
C10B C15B 1.579(19) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
P1B P2B 2.057(17) . ?
P1B P5B 2.094(15) . ?
P1B C1B 1.81(4) . ?
P2B P3B 2.060(19) . ?
P5B P4B 2.08(2) . ?
P4B P3B 2.05(2) . ?
F16B C25B 1.35(3) . ?
F17B C25B 1.28(3) . ?
F18B C25B 1.36(2) . ?
C22 C25B 1.61(3) . ?
F8B C21B 1.41(4) . ?
F7B C21B 1.34(5) . ?
F4B C20B 1.39(3) . ?
F6B C20B 1.39(2) . ?
F9B C21B 1.37(5) . ?
F5B C20B 1.34(2) . ?
F36B C33B 1.342(11) . ?
F35B C33B 1.283(10) . ?
F34B C33B 1.331(8) . ?
F29B C31B 1.347(8) . ?
F30B C31B 1.345(6) . ?
F28B C31B 1.304(8) . ?
C33B C30 1.613(8) . ?
C31B C30 1.535(6) . ?
C30 O4B 1.308(4) . ?
C30 O4A 1.450(9) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.46(4) . ?
C2B C7B 1.3900 . ?
C2B C3B 1.3900 . ?
C7B H7B 0.9500 . ?
C7B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C6B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C3B 1.3900 . ?
C3B H3B 0.9500 . ?

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
P5A Fe1 P4A 52.58(4) . . ?
P5A Fe1 P3A 93.81(4) . . ?
P4A Fe1 P3A 52.84(4) . . ?
P1A Fe1 P5A 53.57(5) . . ?
P1A Fe1 P4A 87.12(4) . . ?
P1A Fe1 P3A 87.05(4) . . ?
P1A Fe1 P2A 53.50(5) . . ?
P2A Fe1 P5A 98.67(4) . . ?
P2A Fe1 P4A 94.03(4) . . ?
P2A Fe1 P3A 52.73(4) . . ?
C8A Fe1 P5A 137.88(19) . . ?
C8A Fe1 P4A 162.0(3) . . ?
C8A Fe1 P1A 110.8(3) . . ?
C8A Fe1 P3A 126.5(2) . . ?
C8A Fe1 P2A 97.6(4) . . ?
C8A Fe1 C12A 40.1(2) . . ?
C8A Fe1 C9A 40.8(3) . . ?
C8A Fe1 C11A 66.9(4) . . ?
C8A Fe1 C10A 67.2(4) . . ?
C12A Fe1 P5A 162.52(16) . . ?
C12A Fe1 P4A 124.4(2) . . ?
C12A Fe1 P1A 141.67(18) . . ?
C12A Fe1 P3A 95.5(2) . . ?
C12A Fe1 P2A 98.73(16) . . ?
C12A Fe1 C11A 39.48(19) . . ?
C12A Fe1 C10A 66.3(2) . . ?
C9A Fe1 P5A 101.77(15) . . ?
C9A Fe1 P4A 134.01(19) . . ?
C9A Fe1 P1A 107.90(15) . . ?
C9A Fe1 P3A 162.86(14) . . ?
C9A Fe1 P2A 130.19(19) . . ?
C9A Fe1 C12A 67.6(3) . . ?
C9A Fe1 C11A 66.9(2) . . ?
C9A Fe1 C10A 40.02(19) . . ?
C11A Fe1 P5A 124.30(14) . . ?
C11A Fe1 P4A 95.12(15) . . ?
C11A Fe1 P1A 174.38(15) . . ?
C11A Fe1 P3A 98.42(15) . . ?
C11A Fe1 P2A 131.27(14) . . ?
C10A Fe1 P5A 96.51(14) . . ?
C10A Fe1 P4A 99.52(15) . . ?
C10A Fe1 P1A 135.50(17) . . ?
C10A Fe1 P3A 131.58(18) . . ?
C10A Fe1 P2A 163.87(13) . . ?
C10A Fe1 C11A 39.04(18) . . ?
C8B Fe1 C9B 38.4(5) . . ?
C8B Fe1 P2B 157.6(6) . . ?
C8B Fe1 P5B 98.9(7) . . ?
C8B Fe1 P4B 94.2(8) . . ?
C8B Fe1 P3B 119.5(7) . . ?
C12B Fe1 C8B 39.0(5) . . ?
C12B Fe1 C9B 65.6(7) . . ?
C12B Fe1 P2B 145.4(5) . . ?
C12B Fe1 P5B 93.4(6) . . ?
C12B Fe1 P4B 120.9(5) . . ?
C12B Fe1 P3B 158.5(7) . . ?
C9B Fe1 P2B 119.2(5) . . ?
C9B Fe1 P5B 132.8(5) . . ?
C9B Fe1 P4B 101.6(4) . . ?
C9B Fe1 P3B 95.7(5) . . ?
C11B Fe1 C8B 66.7(9) . . ?
C11B Fe1 C12B 39.6(4) . . ?
C11B Fe1 C9B 67.8(5) . . ?
C11B Fe1 C10B 40.2(4) . . ?
C11B Fe1 P1B 103.3(5) . . ?
C11B Fe1 P2B 107.5(5) . . ?
C11B Fe1 P5B 122.1(6) . . ?
C11B Fe1 P4B 159.8(5) . . ?
C11B Fe1 P3B 144.8(6) . . ?
C10B Fe1 C8B 64.4(8) . . ?
C10B Fe1 C12B 64.9(6) . . ?
C10B Fe1 C9B 39.2(3) . . ?
C10B Fe1 P1B 130.0(5) . . ?
C10B Fe1 P2B 96.8(4) . . ?
C10B Fe1 P5B 158.3(5) . . ?
C10B Fe1 P4B 138.0(5) . . ?
C10B Fe1 P3B 107.8(6) . . ?
P1B Fe1 C8B 145.1(6) . . ?
P1B Fe1 C12B 111.9(7) . . ?
P1B Fe1 C9B 169.2(4) . . ?
P1B Fe1 P2B 56.2(5) . . ?
P1B Fe1 P5B 56.7(4) . . ?
P1B Fe1 P4B 88.8(4) . . ?
P1B Fe1 P3B 88.5(5) . . ?
P2B Fe1 P5B 102.1(4) . . ?
P2B Fe1 P4B 92.7(4) . . ?
P2B Fe1 P3B 52.3(5) . . ?
P5B Fe1 P4B 52.0(6) . . ?
P5B Fe1 P3B 92.2(6) . . ?
P3B Fe1 P4B 49.9(6) . . ?
O2 Al1 O1 108.44(11) . . ?
O2 Al1 O3A 109.61(17) . . ?
O2 Al1 O3B 117.5(3) . . ?
O2 Al1 O4B 108.47(14) . . ?
O1 Al1 O3A 106.73(16) . . ?
O1 Al1 O3B 116.3(4) . . ?
O1 Al1 O4B 116.57(15) . . ?
O3B Al1 O4B 88.4(3) . . ?
O4A Al1 O2 106.3(3) . . ?
O4A Al1 O1 97.4(3) . . ?
O4A Al1 O3A 126.8(4) . . ?
P4A P5A Fe1 64.45(4) . . ?
P1A P5A Fe1 61.34(4) . . ?
P1A P5A P4A 100.25(6) . . ?
P5A P4A Fe1 62.97(3) . . ?
P5A P4A P3A 110.17(6) . . ?
P3A P4A Fe1 63.63(4) . . ?
P5A P1A Fe1 65.09(4) . . ?
P2A P1A Fe1 65.09(4) . . ?
P2A P1A P5A 117.63(7) . . ?
C1A P1A Fe1 123.87(14) . . ?
C1A P1A P5A 119.1(2) . . ?
C1A P1A P2A 118.9(2) . . ?
P4A P3A Fe1 63.53(3) . . ?
P2A P3A Fe1 62.81(4) . . ?
P2A P3A P4A 110.11(6) . . ?
P1A P2A Fe1 61.41(4) . . ?
P1A P2A P3A 100.14(6) . . ?
P3A P2A Fe1 64.46(4) . . ?
C22 O2 Al1 150.3(2) . . ?
C18 O1 Al1 151.5(2) . . ?
C12A C8A Fe1 70.7(6) . . ?
C12A C8A C9A 107.8(8) . . ?
C12A C8A C13A 124.6(7) . . ?
C9A C8A Fe1 70.1(5) . . ?
C9A C8A C13A 127.4(7) . . ?
C13A C8A Fe1 128.1(9) . . ?
O1 C18 C19 111.4(3) . . ?
O1 C18 C21A 109.9(6) . . ?
O1 C18 C20A 105.9(4) . . ?
O1 C18 C21B 101.4(17) . . ?
O1 C18 C20B 120.9(8) . . ?
C19 C18 C21A 108.4(8) . . ?
C19 C18 C20A 107.4(5) . . ?
C19 C18 C21B 106(2) . . ?
C19 C18 C20B 113.3(9) . . ?
C21A C18 C20A 113.8(7) . . ?
C21B C18 C20B 102(2) . . ?
C8A C12A Fe1 69.2(7) . . ?
C8A C12A C11A 108.7(8) . . ?
C8A C12A C17A 127.4(6) . . ?
C11A C12A Fe1 72.2(4) . . ?
C11A C12A C17A 123.4(7) . . ?
C17A C12A Fe1 130.7(5) . . ?
F10 C23 C22 112.0(3) . . ?
F11 C23 F10 108.4(3) . . ?
F11 C23 F12 108.4(3) . . ?
F11 C23 C22 112.3(3) . . ?
F12 C23 F10 105.5(3) . . ?
F12 C23 C22 110.0(3) . . ?
C8A C9A Fe1 69.1(6) . . ?
C8A C9A C14A 125.7(7) . . ?
C10A C9A Fe1 71.0(2) . . ?
C10A C9A C8A 106.7(6) . . ?
C10A C9A C14A 127.5(6) . . ?
C14A C9A Fe1 127.1(4) . . ?
F2 C19 C18 112.4(4) . . ?
F3 C19 F2 107.4(3) . . ?
F3 C19 C18 111.1(3) . . ?
F1 C19 F2 108.5(4) . . ?
F1 C19 F3 107.1(4) . . ?
F1 C19 C18 110.1(3) . . ?
C3A C2A C1A 119.4(4) . . ?
C7A C2A C3A 119.0(5) . . ?
C7A C2A C1A 121.6(5) . . ?
C12A C11A Fe1 68.4(4) . . ?
C12A C11A C16A 127.5(6) . . ?
C10A C11A Fe1 69.3(2) . . ?
C10A C11A C12A 107.5(6) . . ?
C10A C11A C16A 124.9(5) . . ?
C16A C11A Fe1 130.8(4) . . ?
F16A C25A F17A 107.0(6) . . ?
F16A C25A F18A 107.3(7) . . ?
F16A C25A C22 110.9(6) . . ?
F17A C25A F18A 107.7(6) . . ?
F17A C25A C22 111.4(6) . . ?
F18A C25A C22 112.3(5) . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A C2A 121.1(5) . . ?
C4A C3A H3A 119.5 . . ?
F32B C32B C30 109.5(6) . . ?
F31B C32B F32B 106.7(6) . . ?
F31B C32B C30 114.0(4) . . ?
F33B C32B F32B 107.6(6) . . ?
F33B C32B F31B 108.4(6) . . ?
F33B C32B C30 110.4(4) . . ?
F13 C24 F14A 104.8(4) . . ?
F13 C24 F15B 107.7(10) . . ?
F13 C24 C22 110.5(3) . . ?
F15A C24 F13 107.5(5) . . ?
F15A C24 F14A 108.5(4) . . ?
F15A C24 C22 114.5(4) . . ?
F14A C24 C22 110.6(4) . . ?
F15B C24 C22 96.9(7) . . ?
F14B C24 F13 126.4(8) . . ?
F14B C24 F15B 93.5(11) . . ?
F14B C24 C22 115.1(7) . . ?
C9A C10A Fe1 69.0(2) . . ?
C9A C10A C15A 123.5(6) . . ?
C11A C10A Fe1 71.6(3) . . ?
C11A C10A C9A 109.3(4) . . ?
C11A C10A C15A 127.1(6) . . ?
C15A C10A Fe1 128.8(4) . . ?
C2A C7A H7A 120.5 . . ?
C2A C7A C6A 119.0(6) . . ?
C6A C7A H7A 120.5 . . ?
C8A C13A H13A 109.5 . . ?
C8A C13A H13B 109.5 . . ?
C8A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
P1A C1A H1AA 109.8 . . ?
P1A C1A H1AB 109.8 . . ?
C2A C1A P1A 109.6(3) . . ?
C2A C1A H1AA 109.8 . . ?
C2A C1A H1AB 109.8 . . ?
H1AA C1A H1AB 108.2 . . ?
F8A C21A F7A 109.7(11) . . ?
F8A C21A C18 112.4(9) . . ?
F8A C21A F9A 111.1(12) . . ?
F7A C21A C18 106.8(11) . . ?
F9A C21A F7A 105.0(10) . . ?
F9A C21A C18 111.4(10) . . ?
C12A C17A H17A 109.5 . . ?
C12A C17A H17B 109.5 . . ?
C12A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
F4A C20A C18 111.5(6) . . ?
F4A C20A F6A 107.0(7) . . ?
F6A C20A C18 109.6(6) . . ?
F5A C20A F4A 108.9(7) . . ?
F5A C20A C18 110.9(7) . . ?
F5A C20A F6A 108.9(7) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A C3A 119.8(7) . . ?
C5A C4A H4A 120.1 . . ?
C11A C16A H16A 109.5 . . ?
C11A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C10A C15A H15A 109.5 . . ?
C10A C15A H15B 109.5 . . ?
C10A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C9A C14A H14A 109.5 . . ?
C9A C14A H14B 109.5 . . ?
C9A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C4A C5A H5A 119.5 . . ?
C4A C5A C6A 121.1(5) . . ?
C6A C5A H5A 119.5 . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A C7A 120.0(5) . . ?
C5A C6A H6A 120.0 . . ?
F36A C33A F35A 109(2) . . ?
F36A C33A C30 116.9(18) . . ?
F34A C33A F36A 109.3(18) . . ?
F34A C33A F35A 108.0(18) . . ?
F34A C33A C30 110.8(17) . . ?
C30 C33A F35A 102.1(16) . . ?
F31A C32A F33A 106(2) . . ?
F31A C32A F32A 109.6(16) . . ?
F31A C32A C30 112.5(18) . . ?
F33A C32A F32A 110.8(14) . . ?
F33A C32A C30 109.6(12) . . ?
F32A C32A C30 108.4(12) . . ?
F30A C31A F28A 109.2(14) . . ?
F30A C31A F29A 106.5(12) . . ?
F30A C31A C30 116.4(10) . . ?
F28A C31A F29A 105.5(12) . . ?
F28A C31A C30 108.6(11) . . ?
F29A C31A C30 110.0(11) . . ?
C26 O3A Al1 151.7(3) . . ?
F20A C27A C26 106(2) . . ?
F19A C27A F20A 103(2) . . ?
F19A C27A F21A 105(3) . . ?
F19A C27A C26 122(3) . . ?
F21A C27A F20A 99(2) . . ?
F21A C27A C26 119(2) . . ?
F26B C29B F25B 106.7(13) . . ?
F26B C29B C26 114.8(9) . . ?
F25B C29B C26 112.7(12) . . ?
F27B C29B F26B 108.0(11) . . ?
F27B C29B F25B 104.3(12) . . ?
F27B C29B C26 109.7(7) . . ?
F23B C28B F22B 116.6(14) . . ?
F23B C28B F24B 103.8(15) . . ?
F23B C28B C26 107.5(14) . . ?
F22B C28B C26 111.0(10) . . ?
F24B C28B F22B 105.5(9) . . ?
F24B C28B C26 112.3(7) . . ?
C26 O3B Al1 154.6(7) . . ?
F26A C29A F25A 107.9(13) . . ?
F26A C29A F27A 108.8(15) . . ?
F26A C29A C26 112.5(11) . . ?
F25A C29A F27A 106.8(12) . . ?
F25A C29A C26 118.5(12) . . ?
F27A C29A C26 101.6(12) . . ?
F23A C28A C26 111.4(10) . . ?
F22A C28A F23A 108.4(13) . . ?
F22A C28A F24A 107.4(13) . . ?
F22A C28A C26 114.5(12) . . ?
F24A C28A F23A 106.3(13) . . ?
F24A C28A C26 108.4(11) . . ?
F20B C27B F19B 111.0(18) . . ?
F20B C27B F21B 110.2(18) . . ?
F20B C27B C26 108.0(15) . . ?
F19B C27B F21B 109.7(17) . . ?
F19B C27B C26 110.7(14) . . ?
F21B C27B C26 107.0(13) . . ?
F24C C28C C26 116.4(8) . . ?
F23C C28C F24C 101.4(11) . . ?
F23C C28C C26 112.3(7) . . ?
F22C C28C F24C 104.6(11) . . ?
F22C C28C F23C 104.6(10) . . ?
F22C C28C C26 115.9(10) . . ?
F21C C27C F20C 110.3(9) . . ?
F21C C27C C26 104.8(8) . . ?
F20C C27C C26 113.1(7) . . ?
F19C C27C F21C 108.1(11) . . ?
F19C C27C F20C 107.9(8) . . ?
F19C C27C C26 112.6(8) . . ?
F27C C29C F26C 110.7(14) . . ?
F27C C29C C26 108.4(10) . . ?
F25C C29C F27C 111.0(17) . . ?
F25C C29C F26C 107.8(13) . . ?
F25C C29C C26 114.2(13) . . ?
F26C C29C C26 104.6(8) . . ?
O3A C26 C27A 110.1(11) . . ?
O3A C26 C29A 134.6(7) . . ?
O3A C26 C28A 79.9(5) . . ?
C27A C26 C28A 97.5(13) . . ?
C29B C26 C28B 106.4(5) . . ?
C29B C26 C27B 111.0(7) . . ?
O3B C26 C29B 86.9(5) . . ?
O3B C26 C28B 123.0(6) . . ?
O3B C26 C27B 115.4(8) . . ?
C29A C26 C27A 114.4(13) . . ?
C29A C26 C28A 102.1(8) . . ?
C27B C26 C28B 110.6(7) . . ?
C28C C26 C27C 109.1(5) . . ?
C28C C26 C29C 112.3(5) . . ?
C29C C26 C27C 102.1(5) . . ?
C12B C8B Fe1 70.3(16) . . ?
C12B C8B C13B 124.8(17) . . ?
C9B C8B Fe1 72.1(13) . . ?
C9B C8B C12B 110(2) . . ?
C9B C8B C13B 125.0(19) . . ?
C13B C8B Fe1 128(2) . . ?
C8B C12B Fe1 70.7(16) . . ?
C11B C12B Fe1 67.5(9) . . ?
C11B C12B C8B 108(2) . . ?
C17B C12B Fe1 124.0(15) . . ?
C17B C12B C8B 123.8(17) . . ?
C17B C12B C11B 127.7(19) . . ?
C8B C9B Fe1 69.5(15) . . ?
C8B C9B C10B 104.3(16) . . ?
C8B C9B C14B 128.5(17) . . ?
C10B C9B Fe1 66.9(7) . . ?
C10B C9B C14B 126.5(15) . . ?
C14B C9B Fe1 134.4(9) . . ?
C12B C11B Fe1 72.9(10) . . ?
C12B C11B C10B 105.2(13) . . ?
C10B C11B Fe1 70.5(6) . . ?
C16B C11B Fe1 130.2(11) . . ?
C16B C11B C12B 130.6(19) . . ?
C16B C11B C10B 123.0(17) . . ?
C9B C10B Fe1 73.9(8) . . ?
C9B C10B C15B 121.1(16) . . ?
C11B C10B Fe1 69.2(6) . . ?
C11B C10B C9B 111.9(11) . . ?
C11B C10B C15B 126.6(15) . . ?
C15B C10B Fe1 130.7(9) . . ?
C8B C13B H13D 109.5 . . ?
C8B C13B H13E 109.5 . . ?
C8B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C17B H17D 109.5 . . ?
C12B C17B H17E 109.5 . . ?
C12B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C11B C16B H16D 109.5 . . ?
C11B C16B H16E 109.5 . . ?
C11B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C10B C15B H15D 109.5 . . ?
C10B C15B H15E 109.5 . . ?
C10B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C9B C14B H14D 109.5 . . ?
C9B C14B H14E 109.5 . . ?
C9B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
P2B P1B Fe1 65.6(5) . . ?
P2B P1B P5B 116.8(8) . . ?
P5B P1B Fe1 66.2(4) . . ?
C1B P1B Fe1 125.3(11) . . ?
C1B P1B P2B 117.3(17) . . ?
C1B P1B P5B 123.3(17) . . ?
P1B P2B Fe1 58.2(4) . . ?
P1B P2B P3B 100.1(7) . . ?
P3B P2B Fe1 67.8(5) . . ?
P1B P5B Fe1 57.1(5) . . ?
P4B P5B Fe1 67.9(6) . . ?
P4B P5B P1B 99.7(8) . . ?
P5B P4B Fe1 60.1(5) . . ?
P3B P4B Fe1 64.0(5) . . ?
P3B P4B P5B 110.2(8) . . ?
P2B P3B Fe1 59.9(4) . . ?
P4B P3B Fe1 66.1(6) . . ?
P4B P3B P2B 111.8(9) . . ?
O2 C22 C23 106.6(3) . . ?
O2 C22 C25A 107.2(3) . . ?
O2 C22 C24 110.9(3) . . ?
O2 C22 C25B 123.1(8) . . ?
C23 C22 C25B 106.9(10) . . ?
C25A C22 C23 109.0(4) . . ?
C25A C22 C24 112.7(4) . . ?
C24 C22 C23 110.2(3) . . ?
C24 C22 C25B 98.7(11) . . ?
F16B C25B F18B 103(2) . . ?
F16B C25B C22 110.5(18) . . ?
F17B C25B F16B 107(2) . . ?
F17B C25B F18B 113(2) . . ?
F17B C25B C22 113(2) . . ?
F18B C25B C22 110(2) . . ?
F8B C21B C18 108(2) . . ?
F7B C21B C18 118(3) . . ?
F7B C21B F8B 103(3) . . ?
F7B C21B F9B 112(2) . . ?
F9B C21B C18 114(3) . . ?
F9B C21B F8B 100(3) . . ?
F4B C20B C18 105.0(17) . . ?
F4B C20B F6B 109.7(15) . . ?
F6B C20B C18 113.7(14) . . ?
F5B C20B C18 112.1(13) . . ?
F5B C20B F4B 112.5(18) . . ?
F5B C20B F6B 104.1(18) . . ?
F36B C33B C30 105.3(7) . . ?
F35B C33B F36B 110.6(7) . . ?
F35B C33B F34B 110.0(7) . . ?
F35B C33B C30 112.1(5) . . ?
F34B C33B F36B 106.6(6) . . ?
F34B C33B C30 112.1(5) . . ?
F29B C31B C30 107.9(5) . . ?
F30B C31B F29B 106.4(5) . . ?
F30B C31B C30 113.7(4) . . ?
F28B C31B F29B 108.4(5) . . ?
F28B C31B F30B 107.8(5) . . ?
F28B C31B C30 112.4(5) . . ?
C32B C30 C33B 105.0(4) . . ?
C33A C30 C32A 124.7(11) . . ?
C33A C30 C31A 107.6(11) . . ?
C33A C30 O4A 115.1(10) . . ?
C32A C30 C31A 102.4(8) . . ?
C31B C30 C32B 109.9(4) . . ?
C31B C30 C33B 107.4(4) . . ?
O4B C30 C32B 112.3(3) . . ?
O4B C30 C33B 110.8(3) . . ?
O4B C30 C31B 111.2(3) . . ?
O4A C30 C32A 105.6(6) . . ?
O4A C30 C31A 97.2(6) . . ?
P1B C1B H1BA 108.8 . . ?
P1B C1B H1BB 108.8 . . ?
H1BA C1B H1BB 107.7 . . ?
C2B C1B P1B 114(3) . . ?
C2B C1B H1BA 108.8 . . ?
C2B C1B H1BB 108.8 . . ?
C7B C2B C1B 119(3) . . ?
C7B C2B C3B 120.0 . . ?
C3B C2B C1B 121(3) . . ?
C2B C7B H7B 120.0 . . ?
C2B C7B C6B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C30 O4B Al1 149.0(3) . . ?
C30 O4A Al1 145.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1A C1A C2A 178.2(3) . . . . ?
Fe1 C8A C12A C11A 61.7(6) . . . . ?
Fe1 C8A C12A C17A -126.0(8) . . . . ?
Fe1 C8A C9A C10A -61.4(4) . . . . ?
Fe1 C8A C9A C14A 121.4(6) . . . . ?
Fe1 C12A C11A C10A 58.5(3) . . . . ?
Fe1 C12A C11A C16A -125.6(6) . . . . ?
Fe1 C9A C10A C11A -60.5(3) . . . . ?
Fe1 C9A C10A C15A 123.4(5) . . . . ?
Fe1 C11A C10A C9A 58.9(3) . . . . ?
Fe1 C11A C10A C15A -125.2(5) . . . . ?
Fe1 C8B C12B C11B 57.1(14) . . . . ?
Fe1 C8B C12B C17B -119(2) . . . . ?
Fe1 C8B C9B C10B -58.2(10) . . . . ?
Fe1 C8B C9B C14B 131.1(16) . . . . ?
Fe1 C12B C11B C10B 63.5(8) . . . . ?
Fe1 C12B C11B C16B -128.8(18) . . . . ?
Fe1 C9B C10B C11B -59.1(8) . . . . ?
Fe1 C9B C10B C15B 128.2(12) . . . . ?
Fe1 C11B C10B C9B 61.9(9) . . . . ?
Fe1 C11B C10B C15B -125.9(13) . . . . ?
Fe1 P1B C1B C2B -150(2) . . . . ?
Al1 O2 C22 C23 -179.7(4) . . . . ?
Al1 O2 C22 C25A -63.1(6) . . . . ?
Al1 O2 C22 C24 60.3(6) . . . . ?
Al1 O2 C22 C25B -55.9(15) . . . . ?
Al1 O1 C18 C19 35.1(6) . . . . ?
Al1 O1 C18 C21A 155.3(9) . . . . ?
Al1 O1 C18 C20A -81.4(7) . . . . ?
Al1 O1 C18 C21B 147(2) . . . . ?
Al1 O1 C18 C20B -101.8(13) . . . . ?
Al1 O3A C26 C27A -77.1(15) . . . . ?
Al1 O3A C26 C29A 91.4(12) . . . . ?
Al1 O3A C26 C28A -171.4(8) . . . . ?
Al1 O3B C26 C29B 155.1(19) . . . . ?
Al1 O3B C26 C28B -97.3(19) . . . . ?
Al1 O3B C26 C27B 43(2) . . . . ?
P5A P1A C1A C2A 100.2(4) . . . . ?
P2A P1A C1A C2A -103.8(4) . . . . ?
F10 C23 C22 O2 166.6(3) . . . . ?
F10 C23 C22 C25A 51.2(5) . . . . ?
F10 C23 C22 C24 -73.0(4) . . . . ?
F10 C23 C22 C25B 33.2(10) . . . . ?
F11 C23 C22 O2 44.4(4) . . . . ?
F11 C23 C22 C25A -70.9(4) . . . . ?
F11 C23 C22 C24 164.8(3) . . . . ?
F11 C23 C22 C25B -88.9(10) . . . . ?
F13 C24 C22 O2 -80.1(4) . . . . ?
F13 C24 C22 C23 162.1(3) . . . . ?
F13 C24 C22 C25A 40.1(5) . . . . ?
F13 C24 C22 C25B 50.5(9) . . . . ?
F12 C23 C22 O2 -76.5(4) . . . . ?
F12 C23 C22 C25A 168.2(4) . . . . ?
F12 C23 C22 C24 44.0(4) . . . . ?
F12 C23 C22 C25B 150.2(10) . . . . ?
O2 Al1 O1 C18 169.9(5) . . . . ?
O2 Al1 O3A C26 83.9(7) . . . . ?
O2 Al1 O3B C26 -29(2) . . . . ?
O2 Al1 O4B C30 43.0(6) . . . . ?
O2 Al1 O4A C30 -63.7(12) . . . . ?
O2 C22 C25B F16B 45(2) . . . . ?
O2 C22 C25B F17B -75.4(19) . . . . ?
O2 C22 C25B F18B 157.7(12) . . . . ?
O1 Al1 O2 C22 -22.7(5) . . . . ?
O1 Al1 O3A C26 -158.9(7) . . . . ?
O1 Al1 O3B C26 102.1(19) . . . . ?
O1 Al1 O4B C30 -79.7(6) . . . . ?
O1 Al1 O4A C30 -175.4(11) . . . . ?
O1 C18 C19 F2 -162.8(3) . . . . ?
O1 C18 C19 F3 76.9(4) . . . . ?
O1 C18 C19 F1 -41.7(5) . . . . ?
O1 C18 C21A F8A -42.8(16) . . . . ?
O1 C18 C21A F7A 77.6(9) . . . . ?
O1 C18 C21A F9A -168.3(9) . . . . ?
O1 C18 C20A F4A 78.3(7) . . . . ?
O1 C18 C20A F6A -163.5(6) . . . . ?
O1 C18 C20A F5A -43.2(7) . . . . ?
O1 C18 C21B F8B -39(4) . . . . ?
O1 C18 C21B F7B 77(3) . . . . ?
O1 C18 C21B F9B -149(3) . . . . ?
O1 C18 C20B F4B 87.7(14) . . . . ?
O1 C18 C20B F6B -152.5(12) . . . . ?
O1 C18 C20B F5B -35(2) . . . . ?
F16A C25A C22 O2 46.0(6) . . . . ?
F16A C25A C22 C23 161.0(5) . . . . ?
F16A C25A C22 C24 -76.3(6) . . . . ?
F32B C32B C30 C33B -163.5(6) . . . . ?
F32B C32B C30 C31B -48.3(7) . . . . ?
F32B C32B C30 O4B 76.0(6) . . . . ?
F15A C24 C22 O2 41.5(6) . . . . ?
F15A C24 C22 C23 -76.3(5) . . . . ?
F15A C24 C22 C25A 161.7(6) . . . . ?
F14A C24 C22 O2 164.4(3) . . . . ?
F14A C24 C22 C23 46.6(5) . . . . ?
F14A C24 C22 C25A -75.4(5) . . . . ?
F17A C25A C22 O2 -73.1(6) . . . . ?
F17A C25A C22 C23 41.9(6) . . . . ?
F17A C25A C22 C24 164.6(4) . . . . ?
F18A C25A C22 O2 166.0(5) . . . . ?
F18A C25A C22 C23 -79.0(7) . . . . ?
F18A C25A C22 C24 43.7(7) . . . . ?
F31B C32B C30 C33B -44.1(6) . . . . ?
F31B C32B C30 C31B 71.1(6) . . . . ?
F31B C32B C30 O4B -164.5(4) . . . . ?
F33B C32B C30 C33B 78.2(5) . . . . ?
F33B C32B C30 C31B -166.6(5) . . . . ?
F33B C32B C30 O4B -42.3(6) . . . . ?
C8A C12A C11A Fe1 -59.8(8) . . . . ?
C8A C12A C11A C10A -1.3(9) . . . . ?
C8A C12A C11A C16A 174.6(8) . . . . ?
C8A C9A C10A Fe1 60.1(6) . . . . ?
C8A C9A C10A C11A -0.4(8) . . . . ?
C8A C9A C10A C15A -176.4(7) . . . . ?
C12A C8A C9A Fe1 60.9(8) . . . . ?
C12A C8A C9A C10A -0.4(11) . . . . ?
C12A C8A C9A C14A -177.7(7) . . . . ?
C12A C11A C10A Fe1 -57.9(4) . . . . ?
C12A C11A C10A C9A 1.1(6) . . . . ?
C12A C11A C10A C15A 176.9(6) . . . . ?
C23 C22 C25B F16B 168.3(14) . . . . ?
C23 C22 C25B F17B 48.3(17) . . . . ?
C23 C22 C25B F18B -79(2) . . . . ?
C9A C8A C12A Fe1 -60.6(7) . . . . ?
C9A C8A C12A C11A 1.1(12) . . . . ?
C9A C8A C12A C17A 173.4(7) . . . . ?
C19 C18 C21A F8A 79.2(14) . . . . ?
C19 C18 C21A F7A -160.4(7) . . . . ?
C19 C18 C21A F9A -46.3(13) . . . . ?
C19 C18 C20A F4A -40.9(7) . . . . ?
C19 C18 C20A F6A 77.4(8) . . . . ?
C19 C18 C20A F5A -162.4(6) . . . . ?
C19 C18 C21B F8B 77(3) . . . . ?
C19 C18 C21B F7B -166(3) . . . . ?
C19 C18 C21B F9B -33(4) . . . . ?
C19 C18 C20B F4B -48.5(16) . . . . ?
C19 C18 C20B F6B 71.3(19) . . . . ?
C19 C18 C20B F5B -170.9(15) . . . . ?
C2A C3A C4A C5A 1.2(8) . . . . ?
C2A C7A C6A C5A 1.7(9) . . . . ?
C3A C2A C7A C6A -1.8(7) . . . . ?
C3A C2A C1A P1A -88.8(5) . . . . ?
C3A C4A C5A C6A -1.3(9) . . . . ?
C32B C30 O4B Al1 68.3(7) . . . . ?
C24 C22 C25B F16B -77.4(17) . . . . ?
C24 C22 C25B F17B 162.6(15) . . . . ?
C24 C22 C25B F18B 36(2) . . . . ?
C7A C2A C3A C4A 0.4(7) . . . . ?
C7A C2A C1A P1A 90.2(5) . . . . ?
C13A C8A C12A Fe1 123.5(13) . . . . ?
C13A C8A C12A C11A -174.8(10) . . . . ?
C13A C8A C12A C17A -2.5(19) . . . . ?
C13A C8A C9A Fe1 -123.3(13) . . . . ?
C13A C8A C9A C10A 175.4(11) . . . . ?
C13A C8A C9A C14A -1.9(17) . . . . ?
C1A C2A C3A C4A 179.3(4) . . . . ?
C1A C2A C7A C6A 179.3(5) . . . . ?
C21A C18 C19 F2 76.1(7) . . . . ?
C21A C18 C19 F3 -44.3(7) . . . . ?
C21A C18 C19 F1 -162.8(6) . . . . ?
C21A C18 C20A F4A -160.9(9) . . . . ?
C21A C18 C20A F6A -42.6(12) . . . . ?
C21A C18 C20A F5A 77.6(10) . . . . ?
C17A C12A C11A Fe1 127.5(8) . . . . ?
C17A C12A C11A C10A -174.1(6) . . . . ?
C17A C12A C11A C16A 1.9(10) . . . . ?
C20A C18 C19 F2 -47.2(5) . . . . ?
C20A C18 C19 F3 -167.6(4) . . . . ?
C20A C18 C19 F1 73.9(5) . . . . ?
C20A C18 C21A F8A -161.4(11) . . . . ?
C20A C18 C21A F7A -41.0(12) . . . . ?
C20A C18 C21A F9A 73.2(15) . . . . ?
C4A C5A C6A C7A -0.2(10) . . . . ?
C16A C11A C10A Fe1 126.0(5) . . . . ?
C16A C11A C10A C9A -175.0(5) . . . . ?
C16A C11A C10A C15A 0.8(8) . . . . ?
C14A C9A C10A Fe1 -122.6(5) . . . . ?
C14A C9A C10A C11A 176.8(5) . . . . ?
C14A C9A C10A C15A 0.8(7) . . . . ?
F31A C32A C30 C33A -158.3(19) . . . . ?
F31A C32A C30 C31A -36.4(18) . . . . ?
F31A C32A C30 O4A 64.8(18) . . . . ?
F36A C33A C30 C32A -166.7(15) . . . . ?
F36A C33A C30 C31A 74(2) . . . . ?
F36A C33A C30 O4A -33(2) . . . . ?
F35A C33A C30 C32A -48(2) . . . . ?
F35A C33A C30 C31A -167.3(13) . . . . ?
F35A C33A C30 O4A 85.6(15) . . . . ?
F33A C32A C30 C33A -40.7(19) . . . . ?
F33A C32A C30 C31A 81.2(14) . . . . ?
F33A C32A C30 O4A -177.6(12) . . . . ?
F32A C32A C30 C33A 80.3(16) . . . . ?
F32A C32A C30 C31A -157.8(11) . . . . ?
F32A C32A C30 O4A -56.6(13) . . . . ?
F34A C33A C30 C32A 67.2(19) . . . . ?
F34A C33A C30 C31A -52.5(17) . . . . ?
F34A C33A C30 O4A -159.5(12) . . . . ?
F30A C31A C30 C33A -156.6(13) . . . . ?
F30A C31A C30 C32A 70.5(12) . . . . ?
F30A C31A C30 O4A -37.3(11) . . . . ?
F28A C31A C30 C33A 79.6(15) . . . . ?
F28A C31A C30 C32A -53.3(13) . . . . ?
F28A C31A C30 O4A -161.1(11) . . . . ?
F29A C31A C30 C33A -35.3(14) . . . . ?
F29A C31A C30 C32A -168.3(10) . . . . ?
F29A C31A C30 O4A 83.9(10) . . . . ?
C33A C30 O4A Al1 38.5(16) . . . . ?
C32A C30 O4A Al1 -179.9(12) . . . . ?
C31A C30 O4A Al1 -74.8(12) . . . . ?
O3A Al1 O2 C22 93.4(5) . . . . ?
O3A Al1 O1 C18 51.8(5) . . . . ?
O3A Al1 O4A C30 67.2(12) . . . . ?
F20B C27B C26 C29B -78.0(16) . . . . ?
F20B C27B C26 C28B 164.2(14) . . . . ?
F20B C27B C26 O3B 18.8(18) . . . . ?
F23B C28B C26 C29B 157.4(12) . . . . ?
F23B C28B C26 O3B 60.3(13) . . . . ?
F23B C28B C26 C27B -82.0(13) . . . . ?
F26B C29B C26 C28B -73.8(11) . . . . ?
F26B C29B C26 O3B 49.8(12) . . . . ?
F26B C29B C26 C27B 165.8(12) . . . . ?
F25B C29B C26 C28B 48.6(12) . . . . ?
F25B C29B C26 O3B 172.2(12) . . . . ?
F25B C29B C26 C27B -71.7(13) . . . . ?
F22B C28B C26 C29B -74.0(11) . . . . ?
F22B C28B C26 O3B -171.2(10) . . . . ?
F22B C28B C26 C27B 46.6(12) . . . . ?
F19B C27B C26 C29B 43.8(14) . . . . ?
F19B C27B C26 C28B -74.0(13) . . . . ?
F19B C27B C26 O3B 140.6(11) . . . . ?
F24B C28B C26 C29B 43.8(8) . . . . ?
F24B C28B C26 O3B -53.3(10) . . . . ?
F24B C28B C26 C27B 164.4(8) . . . . ?
F21B C27B C26 C29B 163.4(9) . . . . ?
F21B C27B C26 C28B 45.5(12) . . . . ?
F21B C27B C26 O3B -99.9(12) . . . . ?
F27B C29B C26 C28B 164.4(7) . . . . ?
F27B C29B C26 O3B -72.0(8) . . . . ?
F27B C29B C26 C27B 44.0(9) . . . . ?
O3B Al1 O2 C22 111.7(6) . . . . ?
O3B Al1 O1 C18 34.8(6) . . . . ?
O3B Al1 O4B C30 161.5(7) . . . . ?
F20A C27A C26 O3A 78.4(17) . . . . ?
F20A C27A C26 C29A -92.6(18) . . . . ?
F20A C27A C26 C28A 160.4(15) . . . . ?
F23A C28A C26 O3A 28.9(9) . . . . ?
F23A C28A C26 C27A -80.3(14) . . . . ?
F23A C28A C26 C29A 162.6(11) . . . . ?
F26A C29A C26 O3A 6.3(19) . . . . ?
F26A C29A C26 C27A 174.5(18) . . . . ?
F26A C29A C26 C28A -81.4(14) . . . . ?
F25A C29A C26 O3A 133.5(11) . . . . ?
F25A C29A C26 C27A -58(2) . . . . ?
F25A C29A C26 C28A 45.7(15) . . . . ?
F22A C28A C26 O3A 152.4(10) . . . . ?
F22A C28A C26 C27A 43.2(15) . . . . ?
F22A C28A C26 C29A -73.9(12) . . . . ?
F19A C27A C26 O3A -165(2) . . . . ?
F19A C27A C26 C29A 24(3) . . . . ?
F19A C27A C26 C28A -83(2) . . . . ?
F24A C28A C26 O3A -87.7(9) . . . . ?
F24A C28A C26 C27A 163.1(13) . . . . ?
F24A C28A C26 C29A 46.1(11) . . . . ?
F21A C27A C26 O3A -32(3) . . . . ?
F21A C27A C26 C29A 157.2(19) . . . . ?
F21A C27A C26 C28A 50(2) . . . . ?
F27A C29A C26 O3A -109.8(12) . . . . ?
F27A C29A C26 C27A 58.3(18) . . . . ?
F27A C29A C26 C28A 162.4(10) . . . . ?
F24C C28C C26 C27C -162.3(10) . . . . ?
F24C C28C C26 C29C 85.4(11) . . . . ?
F23C C28C C26 C27C -46.0(10) . . . . ?
F23C C28C C26 C29C -158.4(9) . . . . ?
F22C C28C C26 C27C 74.1(10) . . . . ?
F22C C28C C26 C29C -38.2(11) . . . . ?
F21C C27C C26 C28C 78.1(8) . . . . ?
F21C C27C C26 C29C -163.0(7) . . . . ?
F20C C27C C26 C28C -161.8(7) . . . . ?
F20C C27C C26 C29C -42.8(7) . . . . ?
F19C C27C C26 C28C -39.2(10) . . . . ?
F19C C27C C26 C29C 79.8(9) . . . . ?
F27C C29C C26 C28C -165.8(12) . . . . ?
F27C C29C C26 C27C 77.6(12) . . . . ?
F25C C29C C26 C28C 69.9(15) . . . . ?
F25C C29C C26 C27C -46.7(14) . . . . ?
F26C C29C C26 C28C -47.6(9) . . . . ?
F26C C29C C26 C27C -164.3(7) . . . . ?
C8B C12B C11B Fe1 -59.0(19) . . . . ?
C8B C12B C11B C10B 5(2) . . . . ?
C8B C12B C11B C16B 172(2) . . . . ?
C8B C9B C10B Fe1 59.9(16) . . . . ?
C8B C9B C10B C11B 0.8(19) . . . . ?
C8B C9B C10B C15B -171.9(18) . . . . ?
C12B C8B C9B Fe1 60(2) . . . . ?
C12B C8B C9B C10B 2(3) . . . . ?
C12B C8B C9B C14B -168.6(17) . . . . ?
C12B C11B C10B Fe1 -65.2(10) . . . . ?
C12B C11B C10B C9B -3.3(15) . . . . ?
C12B C11B C10B C15B 168.9(14) . . . . ?
C9B C8B C12B Fe1 -61(2) . . . . ?
C9B C8B C12B C11B -4(3) . . . . ?
C9B C8B C12B C17B -180(2) . . . . ?
C13B C8B C12B Fe1 123(3) . . . . ?
C13B C8B C12B C11B -180(2) . . . . ?
C13B C8B C12B C17B 4(4) . . . . ?
C13B C8B C9B Fe1 -124(3) . . . . ?
C13B C8B C9B C10B 178(3) . . . . ?
C13B C8B C9B C14B 7(4) . . . . ?
C17B C12B C11B Fe1 116(2) . . . . ?
C17B C12B C11B C10B 180.0(19) . . . . ?
C17B C12B C11B C16B -12(3) . . . . ?
C16B C11B C10B Fe1 125.9(14) . . . . ?
C16B C11B C10B C9B -172.2(13) . . . . ?
C16B C11B C10B C15B 0(2) . . . . ?
C14B C9B C10B Fe1 -129.1(13) . . . . ?
C14B C9B C10B C11B 171.7(11) . . . . ?
C14B C9B C10B C15B -1.0(19) . . . . ?
P1B C1B C2B C7B 80(3) . . . . ?
P1B C1B C2B C3B -90(3) . . . . ?
P2B P1B C1B C2B -71(3) . . . . ?
P5B P1B C1B C2B 128(3) . . . . ?
F15B C24 C22 O2 31.8(10) . . . . ?
F15B C24 C22 C23 -86.0(9) . . . . ?
F15B C24 C22 C25B 162.3(13) . . . . ?
F14B C24 C22 O2 128.9(10) . . . . ?
F14B C24 C22 C23 11.2(10) . . . . ?
F14B C24 C22 C25B -100.5(13) . . . . ?
C21B C18 C19 F2 87.9(17) . . . . ?
C21B C18 C19 F3 -32.5(17) . . . . ?
C21B C18 C19 F1 -151.0(17) . . . . ?
C21B C18 C20B F4B -161(2) . . . . ?
C21B C18 C20B F6B -41(3) . . . . ?
C21B C18 C20B F5B 76(3) . . . . ?
C20B C18 C19 F2 -22.4(11) . . . . ?
C20B C18 C19 F3 -142.8(11) . . . . ?
C20B C18 C19 F1 98.7(11) . . . . ?
C20B C18 C21B F8B -164(3) . . . . ?
C20B C18 C21B F7B -48(3) . . . . ?
C20B C18 C21B F9B 86(3) . . . . ?
F36B C33B C30 C32B -166.9(6) . . . . ?
F36B C33B C30 C31B 76.2(6) . . . . ?
F36B C33B C30 O4B -45.4(7) . . . . ?
F35B C33B C30 C32B -46.6(6) . . . . ?
F35B C33B C30 C31B -163.5(5) . . . . ?
F35B C33B C30 O4B 74.9(6) . . . . ?
F34B C33B C30 C32B 77.6(7) . . . . ?
F34B C33B C30 C31B -39.3(7) . . . . ?
F34B C33B C30 O4B -160.9(5) . . . . ?
F29B C31B C30 C32B 77.5(5) . . . . ?
F29B C31B C30 C33B -168.9(5) . . . . ?
F29B C31B C30 O4B -47.5(5) . . . . ?
F30B C31B C30 C32B -40.3(7) . . . . ?
F30B C31B C30 C33B 73.3(6) . . . . ?
F30B C31B C30 O4B -165.3(5) . . . . ?
F28B C31B C30 C32B -163.1(5) . . . . ?
F28B C31B C30 C33B -49.4(6) . . . . ?
F28B C31B C30 O4B 71.9(6) . . . . ?
C33B C30 O4B Al1 -48.7(7) . . . . ?
C31B C30 O4B Al1 -168.1(5) . . . . ?
C1B C2B C7B C6B -170(3) . . . . ?
C1B C2B C3B C4B 170(3) . . . . ?
C2B C7B C6B C5B 0.0 . . . . ?
C7B C2B C3B C4B 0.0 . . . . ?
C7B C6B C5B C4B 0.0 . . . . ?
C6B C5B C4B C3B 0.0 . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C3B C2B C7B C6B 0.0 . . . . ?
O4B Al1 O2 C22 -150.2(5) . . . . ?
O4B Al1 O1 C18 -67.5(5) . . . . ?
O4B Al1 O3B C26 -138.8(19) . . . . ?
O4A Al1 O2 C22 -126.5(6) . . . . ?
O4A Al1 O1 C18 -80.2(6) . . . . ?
O4A Al1 O3A C26 -45.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.346
_oxdiff_exptl_absorpt_empirical_full_min 0.728
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cr346_mo
_database_code_depnum_ccdc_archive 'CCDC 2083561'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-03-19
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1286(4)
_cell_length_b                   12.6674(5)
_cell_length_c                   17.2846(8)
_cell_angle_alpha                107.670(4)
_cell_angle_beta                 96.922(3)
_cell_angle_gamma                90.247(3)
_cell_volume                     2509.49(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7948
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      31.3100
_cell_measurement_theta_min      3.8960
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.537
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
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

_exptl_crystal_size_max          0.517
_exptl_crystal_size_mid          0.436
_exptl_crystal_size_min          0.277
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11637
_reflns_number_total             15499
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.064
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
;
_vrf_PLAT910_cr346_mo            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note  
RESPONSE: A dual source diffractomete was used. The missing reflections 
are hidden behind the beamstop of the second source. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cr444_cub_mc_abs_gaus
_database_code_depnum_ccdc_archive 'CCDC 2083563'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-03-23
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H15 Fe I P5, Al C16 F36 O4, 0.5(C6 H4 F2)'
_chemical_formula_sum            'C29 H17 Al F37 Fe I O4 P5'
_chemical_formula_weight         1497.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H17AlF37FeIO4P5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0073 '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 0.1862 0.2015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0620 0.0433 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.4291 2.7169 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.0495 5.7821 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0415 0.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2653 0.3578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.0024(8)
_cell_length_b                   19.5946(3)
_cell_length_c                   19.9635(6)
_cell_angle_alpha                90
_cell_angle_beta                 127.644(4)
_cell_angle_gamma                90
_cell_volume                     9602.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17399
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      74.6020
_cell_measurement_theta_min      2.8100
_shelx_estimated_absorpt_T_max   0.384
_shelx_estimated_absorpt_T_min   0.131
_exptl_absorpt_coefficient_mu    8.267
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (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_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1035
-12 -10 9 0.1472
17 1 -14 0.1700
-19 3 2 0.0541
18 -3 -1 0.0803
16 -6 -13 0.1905
3 -4 -12 0.1872
-13 0 -4 0.1094
-15 6 13 0.2002
15 -1 2 0.1095
-20 4 5 0.0795
-7 12 -1 0.0644
10 3 -14 0.1660
8 -12 0 0.1231
4 -12 5 0.1313
-2 -9 9 0.1592
-12 9 -1 0.0499
5 -7 7 0.1368
-5 -14 1 0.1608
3 -13 -5 0.1513
-15 -9 10 0.1427
9 12 0 0.1228
-1 -12 -6 0.1457
-20 -6 9 0.1287
-14 -11 3 0.1417
17 4 0 0.1063
-19 -3 2 0.0901
-21 -1 6 0.0838
-22 1 9 0.1174
13 -10 0 0.1129
-11 12 2 0.0808

_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.143
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0012 0.9998 -0.0002 -0.0592 -0.0268 -0.0287
-12.2428 -10.3700 9.2849 0.8331 0.4525 -0.3182
17.1064 1.4979 -13.8938 -0.4398 -0.2371 0.8662
-18.6583 2.8907 1.5979 -0.4479 0.8216 -0.3525
18.0638 -2.5829 -0.8013 0.4572 -0.8389 0.2954
15.6317 -5.7310 -12.7795 0.0143 -0.0220 0.9997
2.7402 -3.8046 -11.9204 -0.3029 0.5600 0.7712
-12.8639 0.4589 -4.2021 -0.4761 0.8754 0.0834
-15.3938 5.7167 12.8371 -0.0062 0.0069 -1.0000
15.3656 -1.3931 2.0978 0.4766 -0.8755 0.0802
-20.3368 4.0048 4.6943 -0.3951 0.7236 -0.5660
-7.4454 12.2526 -1.1768 -0.9241 0.1216 -0.3624
9.9524 3.1824 -13.7428 -0.6681 0.0857 0.7391
8.2507 -12.3098 0.3112 0.9006 -0.1187 0.4181
4.0528 -11.5997 4.5008 0.9827 -0.1288 0.1331
-2.1357 -9.0301 9.4849 0.9556 -0.1243 -0.2673
-12.3355 9.2275 -0.9778 -0.8282 0.4496 -0.3346
5.3394 -6.8748 7.4297 0.8700 -0.4710 -0.1457
-4.5407 -13.7652 1.2730 0.7905 0.5436 0.2821
2.9891 -13.3164 -4.5220 0.6250 0.4287 0.6524
-14.8698 -9.0547 10.0992 0.7449 0.5141 -0.4252
9.3776 11.7709 0.2961 -0.5042 -0.8233 -0.2607
-0.7416 -11.8198 -5.8607 0.4004 0.6520 0.6439
-19.8050 -6.0967 9.4329 0.4436 0.7275 -0.5234
-14.0557 -10.5741 3.3456 0.5217 0.8530 -0.0139
17.3423 3.8789 -0.4251 0.0793 -0.9934 0.0829
-18.9575 -3.0839 2.0474 -0.0781 0.9750 -0.2081
-21.4709 -1.1103 5.5801 -0.0707 0.8757 -0.4777
-22.2034 1.0225 8.7417 -0.0570 0.6973 -0.7145
12.8924 -9.9690 -0.4819 0.8117 -0.3852 0.4391
-10.8702 11.9546 1.9916 -0.8173 0.1495 -0.5565

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39627
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        56.650
_diffrn_reflns_theta_max         74.464
_diffrn_reflns_theta_min         2.605
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     61.00 132.00   1.00   12.50    --   44.33 178.00-180.00   71
  2  ω    -25.00  68.00   1.00   12.50    --   44.33 -57.00 -90.00   93
  3  ω     36.00  72.00   1.00   50.00    --  104.50 -45.00 -30.00   36
  4  ω     33.00 127.00   1.00   50.00    --  104.50 -77.00 150.00   94
  5  ω     36.00  72.00   1.00   50.00    --  104.50 -45.00 -90.00   36
  6  ω     35.00  93.00   1.00   50.00    --  104.50 -61.00   0.00   58
  7  ω     24.00 107.00   1.00   50.00    --  104.50 -95.00   0.00   83
  8  ω     79.00 174.00   1.00   50.00    --  104.50  61.00 -90.00   95
  9  ω     35.00  93.00   1.00   50.00    --  104.50 -61.00-150.00   58
 10  ω     35.00  93.00   1.00   50.00    --  104.50 -61.00 150.00   58
 11  ω     97.00 176.00   1.00   50.00    --  104.50 125.00-150.00   79
 12  ω     20.00  68.00   1.00   12.50    --   44.33  57.00-120.00   48
 13  ω     20.00 114.00   1.00   12.50    --   44.33  57.00  30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0190032938
_diffrn_orient_matrix_UB_12      -0.0591949991
_diffrn_orient_matrix_UB_13      0.0486681304
_diffrn_orient_matrix_UB_21      -0.0525172418
_diffrn_orient_matrix_UB_22      -0.0268369816
_diffrn_orient_matrix_UB_23      -0.0504853255
_diffrn_orient_matrix_UB_31      0.0098892562
_diffrn_orient_matrix_UB_32      -0.0286843928
_diffrn_orient_matrix_UB_33      -0.0532631687
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39222
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11680
_reflns_number_total             13047
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.47
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (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  (Sheldrick, 2015)'
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         13047
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.052
_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)+(0.0602P)²+12.3771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1174
_refine_special_details          ?
_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
 C21B-C19 \\sim C21A-C19 \\sim C22B-C19 \\sim C22A-C19 \\sim C20A-C19 \\sim
C20B-C19
 with sigma of 0.02
 P5B-P1B \\sim P1A-P2A
 with sigma of 0.01
 P3A-P2A \\sim P2B-P1B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C25B \\sim C25A \\sim C23: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
F36B \\sim F30A \\sim C26B \\sim C24A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F20B \\sim F21A \\sim C20A \\sim C20B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
P1A \\sim P5B \\sim P4B \\sim P5A \\sim P3B \\sim P4A: within 2.3A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2.3A
C21A \\sim C21B: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.9A
C21B \\sim C21A \\sim C22B \\sim C22A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
4. Others
 Fixed Sof: I1A(0.5) I1B(0.25) P1B(0.5) P4A(0.5) P5A(0.5) P1A(0.5) F24A(0.87)
 F20B(0.87) F23A(0.87) F21B(0.87) F27A(0.87) F26A(0.87) F36A(0.77) F33A(0.77)
 C21A(0.87) C20B(0.87) C26A(0.77) C22A(0.87) C25A(0.77) C28(0.5) C27(0.5)
 C32(0.5) H32(0.5) C31(0.5) H31(0.5) C30(0.5) H30(0.5) C29(0.5) H29(0.5)
 F38(0.5) F37(0.5) I1C(0.25) F23B(0.13) C21B(0.13) F24B(0.13) C20A(0.13)
 F21A(0.13) F20A(0.13) F26B(0.13) C22B(0.13) F27B(0.13) P3B(0.5) P4B(0.5)
 P5B(0.5) P2B(0.5) C24A(0.77) F30A(0.77) C25B(0.23) C26B(0.23) C24B(0.23)
 F30B(0.23) F36B(0.23) F33B(0.23) P3A(0.5) P2A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C31(H31), C30(H30), C29(H29)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1A I 0.40891(2) 0.19823(2) 0.38430(2) 0.03889(8) Uani 0.5 1 d . . P A 1
Fe1 Fe 0.56809(2) 0.16364(2) 0.58373(2) 0.02942(8) Uani 1 1 d . . . . .
I1B I 0.50433(9) 0.19845(10) 0.70988(14) 0.0775(5) Uani 0.25 1 d . . P A -1
Al1 Al 0.69460(2) 0.49127(3) 0.45799(3) 0.02218(11) Uani 1 1 d . . . . .
P1B P 0.51479(18) 0.13194(19) 0.6266(3) 0.0521(10) Uani 0.5 1 d D . P B 2
P4A P 0.59055(8) 0.04058(13) 0.58900(17) 0.0473(6) Uani 0.5 1 d . U P A 1
P5A P 0.53346(6) 0.08459(6) 0.46933(9) 0.0367(2) Uani 0.5 1 d . U P A 1
P1A P 0.47800(4) 0.12233(7) 0.48862(7) 0.0329(2) Uani 0.5 1 d D U P A 1
O1 O 0.75423(6) 0.52106(7) 0.47885(9) 0.0276(3) Uani 1 1 d . . . . .
F17 F 0.57468(7) 0.39910(10) 0.14730(9) 0.0509(4) Uani 1 1 d . . . . .
F22 F 0.80905(8) 0.43186(9) 0.75067(10) 0.0515(4) Uani 1 1 d . . . . .
O2 O 0.64782(6) 0.46152(7) 0.35569(9) 0.0291(3) Uani 1 1 d . . . . .
F13 F 0.66877(7) 0.32714(9) 0.25878(12) 0.0529(4) Uani 1 1 d . . . . .
F15 F 0.68816(7) 0.43239(10) 0.25862(12) 0.0527(4) Uani 1 1 d . . . . .
F12 F 0.57957(8) 0.30657(8) 0.25372(11) 0.0520(4) Uani 1 1 d . . . . .
O3 O 0.71122(6) 0.42471(8) 0.52654(9) 0.0294(3) Uani 1 1 d . . . . .
F9 F 0.72391(8) 0.66800(8) 0.44637(14) 0.0565(4) Uani 1 1 d . . . . .
F14 F 0.72433(6) 0.38045(9) 0.37631(11) 0.0511(4) Uani 1 1 d . . . . .
O4 O 0.66483(6) 0.55828(8) 0.47214(11) 0.0333(3) Uani 1 1 d . . . . .
F10 F 0.58017(8) 0.36934(9) 0.34272(12) 0.0541(4) Uani 1 1 d . . . . .
F18 F 0.59511(8) 0.50069(9) 0.19844(10) 0.0549(4) Uani 1 1 d . . . . .
F8 F 0.77573(8) 0.62992(8) 0.57360(11) 0.0499(4) Uani 1 1 d . . . . .
F16 F 0.53788(6) 0.44172(11) 0.20087(11) 0.0562(4) Uani 1 1 d . . . . .
F11 F 0.65135(9) 0.31252(8) 0.38353(11) 0.0533(4) Uani 1 1 d . . . . .
F25 F 0.82377(8) 0.32313(10) 0.68087(11) 0.0578(4) Uani 1 1 d . . . . .
F34 F 0.59609(8) 0.46854(9) 0.46400(14) 0.0565(4) Uani 1 1 d . . . . .
F6 F 0.86504(7) 0.56617(11) 0.61165(11) 0.0598(5) Uani 1 1 d . . . . .
F35 F 0.54402(8) 0.54578(11) 0.45557(16) 0.0652(5) Uani 1 1 d . . . . .
F7 F 0.81057(9) 0.68688(9) 0.52500(14) 0.0614(5) Uani 1 1 d . . . . .
F4 F 0.86956(8) 0.59354(10) 0.51141(14) 0.0627(5) Uani 1 1 d . . . . .
F2 F 0.70484(8) 0.58037(11) 0.32806(10) 0.0592(5) Uani 1 1 d . . . . .
F3 F 0.77724(10) 0.53135(11) 0.35902(14) 0.0684(6) Uani 1 1 d . . . . .
F1 F 0.77474(10) 0.64111(11) 0.36803(13) 0.0688(6) Uani 1 1 d . . . . .
F24A F 0.82281(8) 0.47003(13) 0.66565(13) 0.0603(6) Uani 0.87 1 d . . P C 1
F20B F 0.66768(11) 0.33565(14) 0.56347(16) 0.0561(7) Uani 0.87 1 d . U P D 1
F32 F 0.59641(9) 0.66469(11) 0.52141(17) 0.0768(7) Uani 1 1 d . . . . .
F5 F 0.85018(8) 0.49079(9) 0.52170(16) 0.0641(5) Uani 1 1 d . . . . .
F23A F 0.75621(12) 0.50986(11) 0.65920(16) 0.0612(6) Uani 0.87 1 d . . P C 1
F21B F 0.69393(9) 0.41349(13) 0.65592(14) 0.0583(5) Uani 0.87 1 d . . P D 1
F27A F 0.75041(11) 0.28688(11) 0.56425(14) 0.0641(6) Uani 0.87 1 d . . P E 1
F26A F 0.79894(11) 0.36390(18) 0.56271(17) 0.0671(7) Uani 0.87 1 d . . P E 1
F36A F 0.62558(12) 0.52568(17) 0.57237(17) 0.0595(6) Uani 0.77 1 d . . P F 1
F31 F 0.68047(9) 0.64268(16) 0.58619(19) 0.1051(11) Uani 1 1 d . . . . .
C4 C 0.57737(9) 0.25103(11) 0.53221(13) 0.0306(4) Uani 1 1 d . . . . .
C15 C 0.63133(8) 0.41124(10) 0.29920(12) 0.0271(4) Uani 1 1 d . . . . .
C5 C 0.62039(10) 0.20407(11) 0.56043(17) 0.0361(5) Uani 1 1 d . . . . .
C11 C 0.78026(9) 0.57297(10) 0.47303(13) 0.0290(4) Uani 1 1 d . . . . .
C3 C 0.57989(10) 0.27021(12) 0.60308(15) 0.0347(4) Uani 1 1 d . . . . .
C19 C 0.74595(8) 0.39839(10) 0.60473(13) 0.0274(4) Uani 1 1 d D . . . .
C23 C 0.61950(9) 0.58275(12) 0.45863(16) 0.0351(4) Uani 1 1 d . U . . .
C1 C 0.64943(9) 0.19396(11) 0.64844(17) 0.0370(5) Uani 1 1 d . . . . .
C2 C 0.62451(11) 0.23494(12) 0.67489(14) 0.0388(5) Uani 1 1 d . . . . .
C16 C 0.61030(11) 0.34921(12) 0.32012(16) 0.0389(5) Uani 1 1 d . . . . .
C17 C 0.67872(10) 0.38685(13) 0.29774(16) 0.0388(5) Uani 1 1 d . . . . .
C18 C 0.58390(10) 0.43882(14) 0.20973(15) 0.0393(5) Uani 1 1 d . . . . .
C12 C 0.75913(13) 0.58186(16) 0.38050(18) 0.0479(6) Uani 1 1 d . . . . .
F33A F 0.64063(19) 0.69820(14) 0.4775(4) 0.0962(14) Uani 0.77 1 d . . P G 1
C14 C 0.77268(12) 0.64094(12) 0.50521(18) 0.0414(5) Uani 1 1 d . . . . .
C21A C 0.7839(3) 0.4526(5) 0.6723(6) 0.0388(13) Uani 0.87 1 d D U P C 1
C20B C 0.71143(14) 0.36681(19) 0.6299(2) 0.0395(7) Uani 0.87 1 d D U P D 1
C13 C 0.84233(11) 0.55566(14) 0.5303(2) 0.0450(6) Uani 1 1 d . . . . .
C26A C 0.59568(13) 0.52952(18) 0.4890(2) 0.0387(6) Uani 0.77 1 d . . P F 1
C22A C 0.78039(16) 0.3422(2) 0.6035(3) 0.0441(9) Uani 0.87 1 d D U P E 1
C6 C 0.70020(12) 0.15282(17) 0.7066(3) 0.0725(12) Uani 1 1 d . . . . .
H6A H 0.700905 0.134690 0.752961 0.109 Uiso 1 1 calc R U . . .
H6B H 0.732145 0.181910 0.729654 0.109 Uiso 1 1 calc R U . . .
H6C H 0.700789 0.114928 0.675071 0.109 Uiso 1 1 calc R U . . .
C9 C 0.53972(14) 0.28020(17) 0.44577(17) 0.0586(9) Uani 1 1 d . . . . .
H9A H 0.535159 0.247706 0.404556 0.088 Uiso 1 1 calc R U . . .
H9B H 0.554884 0.322959 0.442814 0.088 Uiso 1 1 calc R U . . .
H9C H 0.504262 0.289188 0.432912 0.088 Uiso 1 1 calc R U . . .
C8 C 0.5455(2) 0.3235(2) 0.6033(3) 0.0770(13) Uani 1 1 d . . . . .
H8A H 0.509702 0.325095 0.547614 0.115 Uiso 1 1 calc R U . . .
H8B H 0.563241 0.368091 0.616030 0.115 Uiso 1 1 calc R U . . .
H8C H 0.540849 0.312290 0.646447 0.115 Uiso 1 1 calc R U . . .
C10 C 0.6359(2) 0.17478(17) 0.5087(3) 0.0814(14) Uani 1 1 d . . . . .
H10A H 0.655777 0.131986 0.534366 0.122 Uiso 1 1 calc R U . . .
H10B H 0.659079 0.207263 0.506668 0.122 Uiso 1 1 calc R U . . .
H10C H 0.602903 0.165885 0.451175 0.122 Uiso 1 1 calc R U . . .
C25A C 0.6340(2) 0.6480(2) 0.5126(4) 0.0588(12) Uani 0.77 1 d . U P G 1
C7 C 0.6445(3) 0.2438(2) 0.7639(2) 0.0945(18) Uani 1 1 d . . . . .
H7A H 0.614146 0.257115 0.764110 0.142 Uiso 1 1 calc R U . . .
H7B H 0.672598 0.279350 0.791558 0.142 Uiso 1 1 calc R U . . .
H7C H 0.660060 0.200671 0.794655 0.142 Uiso 1 1 calc R U . . .
C28 C 0.5110(2) 0.0466(2) 0.2643(5) 0.0392(15) Uani 0.5 1 d . . P H -1
C27 C 0.4670(3) 0.0801(5) 0.2489(5) 0.0398(17) Uani 0.5 1 d . . P H -1
C32 C 0.4631(7) 0.1475(11) 0.2383(13) 0.045(3) Uani 0.5 1 d . . P H -1
H32 H 0.430625 0.169944 0.220935 0.054 Uiso 0.5 1 calc R U P H -1
C31 C 0.5064(8) 0.1862(2) 0.2524(19) 0.032(3) Uani 0.5 1 d . . P H -1
H31 H 0.505604 0.234595 0.253588 0.038 Uiso 0.5 1 calc R U P H -1
C30 C 0.5479(6) 0.1541(9) 0.2638(12) 0.035(2) Uani 0.5 1 d . . P H -1
H30 H 0.574400 0.179085 0.264454 0.042 Uiso 0.5 1 calc R U P H -1
C29 C 0.5528(3) 0.0813(5) 0.2753(5) 0.0408(16) Uani 0.5 1 d . . P H -1
H29 H 0.584452 0.058116 0.290275 0.049 Uiso 0.5 1 calc R U P H -1
F38 F 0.5130(2) -0.02188(16) 0.2708(4) 0.0684(17) Uani 0.5 1 d . . P H -1
F37 F 0.42777(19) 0.0446(2) 0.2420(4) 0.0810(14) Uani 0.5 1 d . . P H -1
I1C I 0.52981(9) 0.20018(13) 0.74725(14) 0.0832(6) Uani 0.25 1 d . . P B -2
F23B F 0.7353(7) 0.4661(9) 0.6857(9) 0.066(4) Uani 0.13 1 d . . P C 2
C21B C 0.775(2) 0.455(3) 0.672(4) 0.041(8) Uani 0.13 1 d D U P C 2
F24B F 0.7821(8) 0.5046(6) 0.6519(8) 0.055(4) Uani 0.13 1 d . . P C 2
F19 F 0.74039(9) 0.32006(10) 0.69258(12) 0.0597(5) Uani 1 1 d . . . . .
C20A C 0.7186(11) 0.3407(14) 0.6189(18) 0.052(5) Uani 0.13 1 d D U P C 2
F21A F 0.6733(7) 0.3608(11) 0.5936(13) 0.060(4) Uani 0.13 1 d . U P C 2
F20A F 0.7126(7) 0.2836(6) 0.5749(10) 0.063(4) Uani 0.13 1 d . . P C 2
F26B F 0.8301(6) 0.4088(10) 0.6168(11) 0.066(4) Uani 0.13 1 d . . P C 2
C22B C 0.7924(11) 0.3626(14) 0.609(2) 0.056(7) Uani 0.13 1 d D U P C 2
F27B F 0.7772(8) 0.3248(11) 0.5412(11) 0.066(5) Uani 0.13 1 d . . P C 2
P3B P 0.57202(15) 0.05057(14) 0.5605(2) 0.0671(7) Uani 0.5 1 d . U P B 2
P4B P 0.50340(13) 0.10544(15) 0.45907(13) 0.0874(8) Uani 0.5 1 d . U P B 2
P5B P 0.47375(6) 0.17283(13) 0.50500(16) 0.0844(8) Uani 0.5 1 d D U P B 2
P2B P 0.58729(15) 0.07841(13) 0.6746(2) 0.0460(7) Uani 0.5 1 d D . P B 2
F29 F 0.53732(10) 0.64113(15) 0.35032(16) 0.0884(8) Uani 1 1 d . . . . .
C24A C 0.57439(16) 0.5949(2) 0.3636(3) 0.0495(8) Uani 0.77 1 d . U P F 1
F28 F 0.59607(11) 0.62381(14) 0.32883(17) 0.0840(8) Uani 1 1 d . . . . .
F30A F 0.5509(2) 0.5390(3) 0.3218(3) 0.0682(14) Uani 0.77 1 d . U P F 1
C25B C 0.6378(7) 0.6178(10) 0.5330(13) 0.062(3) Uani 0.23 1 d . U P F 2
C26B C 0.5769(5) 0.5326(8) 0.4265(11) 0.055(3) Uani 0.23 1 d . U P F 2
C24B C 0.5955(5) 0.6426(8) 0.3865(9) 0.052(3) Uani 0.23 1 d . . P F 2
F30B F 0.6264(3) 0.7008(4) 0.4159(7) 0.053(2) Uani 0.23 1 d . . P F 2
F36B F 0.5517(6) 0.5184(7) 0.3417(9) 0.054(3) Uani 0.23 1 d . U P F 2
F33B F 0.6446(5) 0.5672(6) 0.5880(6) 0.063(2) Uani 0.23 1 d . . P F 2
P3A P 0.57770(15) 0.0758(2) 0.6774(2) 0.0622(11) Uani 0.5 1 d D . P A 1
P2A P 0.50932(17) 0.1407(2) 0.6149(2) 0.0571(12) Uani 0.5 1 d D . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1A P1A 2.3851(12) . ?
Fe1 P1B 2.361(4) . ?
Fe1 P4A 2.494(2) . ?
Fe1 P5A 2.4026(13) . ?
Fe1 P1A 2.3629(12) . ?
Fe1 C4 2.106(2) . ?
Fe1 C5 2.096(2) . ?
Fe1 C3 2.114(2) . ?
Fe1 C1 2.098(2) . ?
Fe1 C2 2.106(2) . ?
Fe1 P3B 2.282(3) . ?
Fe1 P4B 2.3279(19) . ?
Fe1 P5B 2.3328(17) . ?
Fe1 P2B 2.261(3) . ?
Fe1 P3A 2.422(4) . ?
Fe1 P2A 2.300(5) . ?
I1B P2A 2.294(5) . ?
Al1 O1 1.7296(15) . ?
Al1 O2 1.7309(15) . ?
Al1 O3 1.7256(16) . ?
Al1 O4 1.7243(15) . ?
P1B I1C 2.537(5) . ?
P1B P5B 2.093(4) . ?
P1B P2B 2.107(4) . ?
P4A P5A 2.102(2) . ?
P4A P3A 2.147(5) . ?
P5A P1A 2.1118(18) . ?
P1A P2A 2.106(4) . ?
O1 C11 1.347(2) . ?
F17 C18 1.344(3) . ?
F22 C21A 1.316(12) . ?
F22 C21B 1.33(8) . ?
O2 C15 1.342(2) . ?
F13 C17 1.333(3) . ?
F15 C17 1.331(3) . ?
F12 C16 1.349(3) . ?
O3 C19 1.345(3) . ?
F9 C14 1.333(4) . ?
F14 C17 1.329(3) . ?
O4 C23 1.347(2) . ?
F10 C16 1.321(3) . ?
F18 C18 1.318(3) . ?
F8 C14 1.327(3) . ?
F16 C18 1.327(3) . ?
F11 C16 1.331(3) . ?
F25 C22A 1.340(5) . ?
F25 C22B 1.38(4) . ?
F34 C26A 1.298(4) . ?
F34 C26B 1.395(14) . ?
F6 C13 1.334(4) . ?
F35 C26A 1.344(3) . ?
F35 C26B 1.470(13) . ?
F7 C14 1.334(3) . ?
F4 C13 1.340(3) . ?
F2 C12 1.333(4) . ?
F3 C12 1.332(4) . ?
F1 C12 1.339(3) . ?
F24A C21A 1.335(9) . ?
F20B C20B 1.332(4) . ?
F32 C25A 1.321(5) . ?
F32 C25B 1.477(16) . ?
F5 C13 1.325(3) . ?
F23A C21A 1.338(9) . ?
F21B C20B 1.321(4) . ?
F27A C22A 1.327(5) . ?
F26A C22A 1.322(5) . ?
F36A C26A 1.322(4) . ?
F31 C25A 1.289(7) . ?
F31 C25B 1.184(19) . ?
C4 C5 1.423(3) . ?
C4 C3 1.419(3) . ?
C4 C9 1.486(3) . ?
C15 C16 1.552(3) . ?
C15 C17 1.562(3) . ?
C15 C18 1.561(3) . ?
C5 C1 1.416(4) . ?
C5 C10 1.493(3) . ?
C11 C12 1.547(3) . ?
C11 C14 1.558(3) . ?
C11 C13 1.561(3) . ?
C3 C2 1.423(3) . ?
C3 C8 1.496(3) . ?
C19 C21A 1.548(4) . ?
C19 C20B 1.561(3) . ?
C19 C22A 1.545(4) . ?
C19 C21B 1.546(16) . ?
C19 C20A 1.541(14) . ?
C19 C22B 1.560(16) . ?
C23 C26A 1.597(4) . ?
C23 C25A 1.551(5) . ?
C23 C24A 1.540(5) . ?
C23 C25B 1.403(18) . ?
C23 C26B 1.445(15) . ?
C23 C24B 1.642(14) . ?
C1 C2 1.421(3) . ?
C1 C6 1.498(4) . ?
C2 C7 1.492(4) . ?
F33A C25A 1.295(7) . ?
C20B F19 1.356(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C28 C27 1.371(11) . ?
C28 C29 1.355(10) . ?
C28 F38 1.346(5) . ?
C27 C32 1.33(2) . ?
C27 F37 1.332(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.411(19) . ?
C31 H31 0.9500 . ?
C31 C30 1.320(16) . ?
C30 H30 0.9500 . ?
C30 C29 1.44(2) . ?
C29 H29 0.9500 . ?
F23B C21B 1.42(7) . ?
C21B F24B 1.12(8) . ?
F19 C20A 1.25(2) . ?
C20A F21A 1.23(4) . ?
C20A F20A 1.36(4) . ?
F26B C22B 1.41(3) . ?
C22B F27B 1.34(4) . ?
P3B P4B 2.126(5) . ?
P3B P2B 2.096(5) . ?
P4B P5B 2.112(5) . ?
F29 C24A 1.357(4) . ?
F29 C24B 1.479(13) . ?
C24A F28 1.351(4) . ?
C24A F30A 1.297(7) . ?
F28 C24B 1.218(14) . ?
C25B F33B 1.40(2) . ?
C26B F36B 1.39(2) . ?
C24B F30B 1.370(18) . ?
P3A P2A 2.106(4) . ?

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
P5A Fe1 P4A 50.80(7) . . ?
P5A Fe1 P3A 92.80(11) . . ?
P1A Fe1 P4A 82.25(6) . . ?
P1A Fe1 P5A 52.60(5) . . ?
P1A Fe1 P3A 84.53(10) . . ?
C4 Fe1 P1B 136.51(10) . . ?
C4 Fe1 P4A 133.54(10) . . ?
C4 Fe1 P5A 100.08(7) . . ?
C4 Fe1 P1A 109.46(7) . . ?
C4 Fe1 C3 39.30(8) . . ?
C4 Fe1 C2 66.02(9) . . ?
C4 Fe1 P3B 130.53(9) . . ?
C4 Fe1 P4B 99.31(8) . . ?
C4 Fe1 P5B 95.59(7) . . ?
C4 Fe1 P2B 160.85(12) . . ?
C4 Fe1 P3A 164.96(12) . . ?
C4 Fe1 P2A 131.15(13) . . ?
C5 Fe1 P1B 170.80(12) . . ?
C5 Fe1 P4A 98.10(9) . . ?
C5 Fe1 P5A 89.42(7) . . ?
C5 Fe1 P1A 130.24(8) . . ?
C5 Fe1 C4 39.59(9) . . ?
C5 Fe1 C3 66.19(8) . . ?
C5 Fe1 C1 39.46(11) . . ?
C5 Fe1 C2 66.07(10) . . ?
C5 Fe1 P3B 100.20(9) . . ?
C5 Fe1 P4B 103.06(10) . . ?
C5 Fe1 P5B 130.00(9) . . ?
C5 Fe1 P2B 126.63(12) . . ?
C5 Fe1 P3A 133.85(12) . . ?
C5 Fe1 P2A 168.95(13) . . ?
C3 Fe1 P1B 105.95(11) . . ?
C3 Fe1 P4A 159.12(8) . . ?
C3 Fe1 P5A 137.51(7) . . ?
C3 Fe1 P1A 118.22(7) . . ?
C3 Fe1 P3B 166.20(10) . . ?
C3 Fe1 P4B 128.25(10) . . ?
C3 Fe1 P5B 93.03(9) . . ?
C3 Fe1 P2B 130.64(11) . . ?
C3 Fe1 P3A 129.38(12) . . ?
C3 Fe1 P2A 102.76(13) . . ?
C1 Fe1 P1B 134.05(13) . . ?
C1 Fe1 P4A 92.76(8) . . ?
C1 Fe1 P5A 116.04(8) . . ?
C1 Fe1 P1A 167.99(8) . . ?
C1 Fe1 C4 66.36(9) . . ?
C1 Fe1 C3 66.36(9) . . ?
C1 Fe1 C2 39.51(10) . . ?
C1 Fe1 P3B 101.93(11) . . ?
C1 Fe1 P4B 136.36(12) . . ?
C1 Fe1 P5B 159.05(9) . . ?
C1 Fe1 P2B 94.97(12) . . ?
C1 Fe1 P3A 101.01(12) . . ?
C1 Fe1 P2A 137.86(12) . . ?
C2 Fe1 P1B 104.89(13) . . ?
C2 Fe1 P4A 122.80(9) . . ?
C2 Fe1 P5A 154.46(8) . . ?
C2 Fe1 P1A 150.69(8) . . ?
C2 Fe1 C3 39.40(9) . . ?
C2 Fe1 P3B 134.47(12) . . ?
C2 Fe1 P4B 165.32(9) . . ?
C2 Fe1 P5B 124.67(11) . . ?
C2 Fe1 P2B 97.12(12) . . ?
C2 Fe1 P3A 99.11(12) . . ?
C2 Fe1 P2A 105.84(13) . . ?
P3B Fe1 P1B 87.40(11) . . ?
P3B Fe1 P4B 54.91(13) . . ?
P3B Fe1 P5B 97.97(12) . . ?
P4B Fe1 P1B 85.53(13) . . ?
P4B Fe1 P5B 53.88(13) . . ?
P5B Fe1 P1B 52.95(10) . . ?
P2B Fe1 P1B 54.18(11) . . ?
P2B Fe1 P3B 54.95(11) . . ?
P2B Fe1 P4B 97.39(11) . . ?
P2B Fe1 P5B 101.82(11) . . ?
P3A Fe1 P4A 51.77(13) . . ?
P2A Fe1 P4A 92.66(13) . . ?
P2A Fe1 P5A 99.38(11) . . ?
P2A Fe1 P1A 53.67(9) . . ?
P2A Fe1 P3A 52.89(12) . . ?
O1 Al1 O2 113.57(7) . . ?
O3 Al1 O1 107.85(8) . . ?
O3 Al1 O2 108.08(8) . . ?
O4 Al1 O1 107.69(8) . . ?
O4 Al1 O2 107.65(8) . . ?
O4 Al1 O3 112.09(8) . . ?
Fe1 P1B I1C 116.24(18) . . ?
P5B P1B Fe1 62.82(12) . . ?
P5B P1B I1C 121.91(18) . . ?
P5B P1B P2B 116.2(2) . . ?
P2B P1B Fe1 60.49(15) . . ?
P2B P1B I1C 107.7(2) . . ?
P5A P4A Fe1 62.34(6) . . ?
P5A P4A P3A 110.62(14) . . ?
P3A P4A Fe1 62.39(13) . . ?
P4A P5A Fe1 66.86(9) . . ?
P4A P5A P1A 98.66(11) . . ?
P1A P5A Fe1 62.73(5) . . ?
Fe1 P1A I1A 118.58(5) . . ?
P5A P1A I1A 117.14(6) . . ?
P5A P1A Fe1 64.67(5) . . ?
P2A P1A I1A 116.75(13) . . ?
P2A P1A Fe1 61.64(13) . . ?
P2A P1A P5A 116.51(13) . . ?
C11 O1 Al1 147.43(15) . . ?
C15 O2 Al1 148.62(14) . . ?
C19 O3 Al1 148.20(14) . . ?
C23 O4 Al1 146.66(15) . . ?
C5 C4 Fe1 69.85(12) . . ?
C5 C4 C9 126.2(2) . . ?
C3 C4 Fe1 70.68(13) . . ?
C3 C4 C5 108.00(19) . . ?
C3 C4 C9 125.6(2) . . ?
C9 C4 Fe1 129.45(16) . . ?
O2 C15 C16 110.85(17) . . ?
O2 C15 C17 111.13(17) . . ?
O2 C15 C18 108.46(18) . . ?
C16 C15 C17 108.66(19) . . ?
C16 C15 C18 108.79(18) . . ?
C18 C15 C17 108.91(18) . . ?
C4 C5 Fe1 70.56(11) . . ?
C4 C5 C10 126.4(3) . . ?
C1 C5 Fe1 70.33(12) . . ?
C1 C5 C4 108.27(18) . . ?
C1 C5 C10 125.1(3) . . ?
C10 C5 Fe1 128.81(19) . . ?
O1 C11 C12 110.42(18) . . ?
O1 C11 C14 111.16(17) . . ?
O1 C11 C13 107.96(18) . . ?
C12 C11 C14 109.6(2) . . ?
C12 C11 C13 109.4(2) . . ?
C14 C11 C13 108.2(2) . . ?
C4 C3 Fe1 70.02(13) . . ?
C4 C3 C2 107.68(19) . . ?
C4 C3 C8 125.7(3) . . ?
C2 C3 Fe1 69.98(14) . . ?
C2 C3 C8 126.3(3) . . ?
C8 C3 Fe1 130.2(2) . . ?
O3 C19 C21A 113.1(5) . . ?
O3 C19 C20B 107.78(19) . . ?
O3 C19 C22A 109.0(2) . . ?
O3 C19 C21B 111(3) . . ?
O3 C19 C20A 110.8(11) . . ?
O3 C19 C22B 106.9(14) . . ?
C21A C19 C20B 107.3(4) . . ?
C22A C19 C21A 109.8(4) . . ?
C22A C19 C20B 109.8(3) . . ?
C21B C19 C22B 105(3) . . ?
C20A C19 C21B 117(4) . . ?
C20A C19 C22B 104.8(18) . . ?
O4 C23 C26A 111.1(2) . . ?
O4 C23 C25A 109.3(2) . . ?
O4 C23 C24A 110.7(2) . . ?
O4 C23 C25B 105.4(7) . . ?
O4 C23 C26B 114.0(5) . . ?
O4 C23 C24B 106.7(5) . . ?
C25A C23 C26A 106.2(3) . . ?
C24A C23 C26A 106.6(2) . . ?
C24A C23 C25A 112.9(3) . . ?
C25B C23 C26B 118.1(11) . . ?
C25B C23 C24B 104.6(11) . . ?
C26B C23 C24B 107.2(8) . . ?
C5 C1 Fe1 70.21(12) . . ?
C5 C1 C2 107.7(2) . . ?
C5 C1 C6 127.4(3) . . ?
C2 C1 Fe1 70.55(14) . . ?
C2 C1 C6 124.7(3) . . ?
C6 C1 Fe1 128.61(18) . . ?
C3 C2 Fe1 70.62(14) . . ?
C3 C2 C7 125.8(3) . . ?
C1 C2 Fe1 69.94(13) . . ?
C1 C2 C3 108.3(2) . . ?
C1 C2 C7 125.7(3) . . ?
C7 C2 Fe1 128.9(3) . . ?
F12 C16 C15 112.40(19) . . ?
F10 C16 F12 107.3(2) . . ?
F10 C16 F11 107.5(2) . . ?
F10 C16 C15 111.0(2) . . ?
F11 C16 F12 106.9(2) . . ?
F11 C16 C15 111.4(2) . . ?
F13 C17 C15 113.23(19) . . ?
F15 C17 F13 107.6(2) . . ?
F15 C17 C15 110.6(2) . . ?
F14 C17 F13 107.8(2) . . ?
F14 C17 F15 107.4(2) . . ?
F14 C17 C15 109.97(18) . . ?
F17 C18 C15 112.3(2) . . ?
F18 C18 F17 107.6(2) . . ?
F18 C18 F16 108.2(2) . . ?
F18 C18 C15 110.59(19) . . ?
F16 C18 F17 107.4(2) . . ?
F16 C18 C15 110.6(2) . . ?
F2 C12 F1 107.4(3) . . ?
F2 C12 C11 110.2(2) . . ?
F3 C12 F2 108.0(2) . . ?
F3 C12 F1 108.3(2) . . ?
F3 C12 C11 110.3(2) . . ?
F1 C12 C11 112.5(2) . . ?
F9 C14 F7 108.2(2) . . ?
F9 C14 C11 110.6(2) . . ?
F8 C14 F9 107.5(2) . . ?
F8 C14 F7 108.0(2) . . ?
F8 C14 C11 110.6(2) . . ?
F7 C14 C11 111.8(2) . . ?
F22 C21A F24A 106.4(5) . . ?
F22 C21A F23A 109.6(5) . . ?
F22 C21A C19 114.0(7) . . ?
F24A C21A F23A 106.1(7) . . ?
F24A C21A C19 109.9(5) . . ?
F23A C21A C19 110.5(5) . . ?
F20B C20B C19 110.1(3) . . ?
F20B C20B F19 107.9(3) . . ?
F21B C20B F20B 107.2(3) . . ?
F21B C20B C19 112.3(3) . . ?
F21B C20B F19 107.7(3) . . ?
F19 C20B C19 111.5(3) . . ?
F6 C13 F4 107.6(2) . . ?
F6 C13 C11 110.9(2) . . ?
F4 C13 C11 112.3(2) . . ?
F5 C13 F6 107.7(3) . . ?
F5 C13 F4 107.3(2) . . ?
F5 C13 C11 110.8(2) . . ?
F34 C26A F35 108.4(3) . . ?
F34 C26A F36A 105.5(3) . . ?
F34 C26A C23 109.8(2) . . ?
F35 C26A C23 110.1(3) . . ?
F36A C26A F35 110.2(2) . . ?
F36A C26A C23 112.6(3) . . ?
F25 C22A C19 113.4(3) . . ?
F27A C22A F25 107.6(3) . . ?
F27A C22A C19 110.5(3) . . ?
F26A C22A F25 107.0(3) . . ?
F26A C22A F27A 108.1(3) . . ?
F26A C22A C19 110.2(3) . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
F32 C25A C23 113.1(3) . . ?
F31 C25A F32 109.3(5) . . ?
F31 C25A C23 111.9(4) . . ?
F31 C25A F33A 103.9(4) . . ?
F33A C25A F32 109.2(4) . . ?
F33A C25A C23 109.0(5) . . ?
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 . . ?
C29 C28 C27 121.2(5) . . ?
F38 C28 C27 118.7(8) . . ?
F38 C28 C29 120.1(8) . . ?
C32 C27 C28 119.4(9) . . ?
C32 C27 F37 120.9(10) . . ?
F37 C27 C28 119.6(8) . . ?
C27 C32 H32 119.4 . . ?
C27 C32 C31 121.3(11) . . ?
C31 C32 H32 119.4 . . ?
C32 C31 H31 120.5 . . ?
C30 C31 C32 119.1(6) . . ?
C30 C31 H31 120.5 . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C29 119.7(10) . . ?
C29 C30 H30 120.1 . . ?
C28 C29 C30 118.3(8) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
F22 C21B C19 113(5) . . ?
F22 C21B F23B 89(5) . . ?
F23B C21B C19 100(3) . . ?
F24B C21B F22 122(3) . . ?
F24B C21B C19 116(6) . . ?
F24B C21B F23B 110(5) . . ?
F19 C20A C19 119.3(18) . . ?
F19 C20A F20A 104.8(19) . . ?
F21A C20A C19 108(2) . . ?
F21A C20A F19 104(2) . . ?
F21A C20A F20A 109(2) . . ?
F20A C20A C19 111(2) . . ?
F25 C22B C19 110(2) . . ?
F25 C22B F26B 103(2) . . ?
F26B C22B C19 113.1(18) . . ?
F27B C22B F25 109.3(19) . . ?
F27B C22B C19 117(2) . . ?
F27B C22B F26B 103(2) . . ?
P4B P3B Fe1 63.64(11) . . ?
P2B P3B Fe1 62.02(10) . . ?
P2B P3B P4B 109.49(18) . . ?
P3B P4B Fe1 61.46(9) . . ?
P5B P4B Fe1 63.18(9) . . ?
P5B P4B P3B 110.53(13) . . ?
P1B P5B Fe1 64.23(13) . . ?
P1B P5B P4B 98.45(16) . . ?
P4B P5B Fe1 62.94(9) . . ?
P1B P2B Fe1 65.33(14) . . ?
P3B P2B Fe1 63.03(13) . . ?
P3B P2B P1B 99.5(2) . . ?
F29 C24A C23 111.6(3) . . ?
F28 C24A C23 109.6(3) . . ?
F28 C24A F29 104.3(3) . . ?
F30A C24A C23 113.2(3) . . ?
F30A C24A F29 111.2(4) . . ?
F30A C24A F28 106.5(4) . . ?
F31 C25B F32 105.8(12) . . ?
F31 C25B C23 131.2(16) . . ?
F31 C25B F33B 92.2(15) . . ?
C23 C25B F32 112.9(13) . . ?
F33B C25B F32 105.3(14) . . ?
F33B C25B C23 104.7(13) . . ?
F34 C26B F35 96.8(9) . . ?
F34 C26B C23 113.5(9) . . ?
C23 C26B F35 111.8(11) . . ?
F36B C26B F34 102.2(12) . . ?
F36B C26B F35 120.3(12) . . ?
F36B C26B C23 110.9(11) . . ?
F29 C24B C23 100.2(8) . . ?
F28 C24B C23 110.7(10) . . ?
F28 C24B F29 104.5(10) . . ?
F28 C24B F30B 104.3(11) . . ?
F30B C24B C23 113.2(10) . . ?
F30B C24B F29 123.5(10) . . ?
P4A P3A Fe1 65.84(12) . . ?
P2A P3A Fe1 60.58(16) . . ?
P2A P3A P4A 109.4(2) . . ?
I1B P2A Fe1 126.3(2) . . ?
P1A P2A Fe1 64.68(12) . . ?
P1A P2A I1B 149.2(2) . . ?
P1A P2A P3A 99.7(2) . . ?
P3A P2A Fe1 66.53(16) . . ?
P3A P2A I1B 111.05(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C4 C5 C1 -60.50(14) . . . . ?
Fe1 C4 C5 C10 124.4(3) . . . . ?
Fe1 C4 C3 C2 60.11(18) . . . . ?
Fe1 C4 C3 C8 -125.8(3) . . . . ?
Fe1 C5 C1 C2 -60.89(17) . . . . ?
Fe1 C5 C1 C6 124.0(3) . . . . ?
Fe1 C3 C2 C1 60.03(17) . . . . ?
Fe1 C3 C2 C7 -124.6(4) . . . . ?
Fe1 C1 C2 C3 -60.46(18) . . . . ?
Fe1 C1 C2 C7 124.1(4) . . . . ?
Al1 O1 C11 C12 -72.2(3) . . . . ?
Al1 O1 C11 C14 49.7(3) . . . . ?
Al1 O1 C11 C13 168.2(2) . . . . ?
Al1 O2 C15 C16 69.5(3) . . . . ?
Al1 O2 C15 C17 -51.5(3) . . . . ?
Al1 O2 C15 C18 -171.2(2) . . . . ?
Al1 O3 C19 C21A 18.0(5) . . . . ?
Al1 O3 C19 C20B 136.5(3) . . . . ?
Al1 O3 C19 C22A -104.4(3) . . . . ?
Al1 O3 C19 C21B 29(3) . . . . ?
Al1 O3 C19 C20A 161.8(15) . . . . ?
Al1 O3 C19 C22B -84.6(13) . . . . ?
Al1 O4 C23 C26A 51.8(4) . . . . ?
Al1 O4 C23 C25A 168.6(3) . . . . ?
Al1 O4 C23 C24A -66.5(4) . . . . ?
Al1 O4 C23 C25B 141.4(10) . . . . ?
Al1 O4 C23 C26B 10.4(8) . . . . ?
Al1 O4 C23 C24B -107.8(7) . . . . ?
O1 Al1 O2 C15 79.3(3) . . . . ?
O1 Al1 O3 C19 38.8(3) . . . . ?
O1 Al1 O4 C23 164.8(3) . . . . ?
O1 C11 C12 F2 46.5(3) . . . . ?
O1 C11 C12 F3 -72.7(3) . . . . ?
O1 C11 C12 F1 166.4(2) . . . . ?
O1 C11 C14 F9 -78.9(2) . . . . ?
O1 C11 C14 F8 40.1(3) . . . . ?
O1 C11 C14 F7 160.4(2) . . . . ?
O1 C11 C13 F6 -77.0(2) . . . . ?
O1 C11 C13 F4 162.5(2) . . . . ?
O1 C11 C13 F5 42.5(3) . . . . ?
O2 Al1 O1 C11 81.8(3) . . . . ?
O2 Al1 O3 C19 162.0(3) . . . . ?
O2 Al1 O4 C23 42.0(3) . . . . ?
O2 C15 C16 F12 162.3(2) . . . . ?
O2 C15 C16 F10 42.0(3) . . . . ?
O2 C15 C16 F11 -77.8(2) . . . . ?
O2 C15 C17 F13 164.7(2) . . . . ?
O2 C15 C17 F15 -74.5(2) . . . . ?
O2 C15 C17 F14 44.0(3) . . . . ?
O2 C15 C18 F17 163.37(19) . . . . ?
O2 C15 C18 F18 43.1(3) . . . . ?
O2 C15 C18 F16 -76.7(2) . . . . ?
O3 Al1 O1 C11 -158.4(2) . . . . ?
O3 Al1 O2 C15 -40.3(3) . . . . ?
O3 Al1 O4 C23 -76.8(3) . . . . ?
O3 C19 C21A F22 165.1(4) . . . . ?
O3 C19 C21A F24A -75.6(7) . . . . ?
O3 C19 C21A F23A 41.2(8) . . . . ?
O3 C19 C20B F20B 39.4(4) . . . . ?
O3 C19 C20B F21B -79.9(3) . . . . ?
O3 C19 C20B F19 159.1(2) . . . . ?
O3 C19 C22A F25 166.4(3) . . . . ?
O3 C19 C22A F27A -72.8(4) . . . . ?
O3 C19 C22A F26A 46.6(4) . . . . ?
O3 C19 C21B F22 179(3) . . . . ?
O3 C19 C21B F23B 86(5) . . . . ?
O3 C19 C21B F24B -32(6) . . . . ?
O3 C19 C20A F19 -165(2) . . . . ?
O3 C19 C20A F21A -46(3) . . . . ?
O3 C19 C20A F20A 73(2) . . . . ?
O3 C19 C22B F25 -168.4(15) . . . . ?
O3 C19 C22B F26B 76(3) . . . . ?
O3 C19 C22B F27B -43(3) . . . . ?
O4 Al1 O1 C11 -37.3(3) . . . . ?
O4 Al1 O2 C15 -161.6(3) . . . . ?
O4 Al1 O3 C19 -79.5(3) . . . . ?
O4 C23 C26A F34 -44.4(3) . . . . ?
O4 C23 C26A F35 -163.7(2) . . . . ?
O4 C23 C26A F36A 72.8(3) . . . . ?
O4 C23 C25A F32 -162.7(4) . . . . ?
O4 C23 C25A F31 -38.6(5) . . . . ?
O4 C23 C25A F33A 75.7(4) . . . . ?
O4 C23 C24A F29 -157.3(3) . . . . ?
O4 C23 C24A F28 -42.3(4) . . . . ?
O4 C23 C24A F30A 76.3(4) . . . . ?
O4 C23 C25B F32 163.1(11) . . . . ?
O4 C23 C25B F31 23(2) . . . . ?
O4 C23 C25B F33B -82.9(12) . . . . ?
O4 C23 C26B F34 40.0(13) . . . . ?
O4 C23 C26B F35 148.3(6) . . . . ?
O4 C23 C26B F36B -74.3(11) . . . . ?
O4 C23 C24B F29 154.7(6) . . . . ?
O4 C23 C24B F28 44.9(11) . . . . ?
O4 C23 C24B F30B -71.8(10) . . . . ?
C4 C5 C1 Fe1 60.64(14) . . . . ?
C4 C5 C1 C2 -0.2(2) . . . . ?
C4 C5 C1 C6 -175.3(2) . . . . ?
C4 C3 C2 Fe1 -60.14(17) . . . . ?
C4 C3 C2 C1 -0.1(3) . . . . ?
C4 C3 C2 C7 175.3(4) . . . . ?
C5 C4 C3 Fe1 -60.15(14) . . . . ?
C5 C4 C3 C2 0.0(3) . . . . ?
C5 C4 C3 C8 174.0(3) . . . . ?
C5 C1 C2 Fe1 60.68(15) . . . . ?
C5 C1 C2 C3 0.2(3) . . . . ?
C5 C1 C2 C7 -175.2(3) . . . . ?
C3 C4 C5 Fe1 60.68(15) . . . . ?
C3 C4 C5 C1 0.2(2) . . . . ?
C3 C4 C5 C10 -174.9(3) . . . . ?
C16 C15 C17 F13 42.5(3) . . . . ?
C16 C15 C17 F15 163.30(19) . . . . ?
C16 C15 C17 F14 -78.2(2) . . . . ?
C16 C15 C18 F17 -76.0(2) . . . . ?
C16 C15 C18 F18 163.8(2) . . . . ?
C16 C15 C18 F16 44.0(3) . . . . ?
C17 C15 C16 F12 -75.3(3) . . . . ?
C17 C15 C16 F10 164.4(2) . . . . ?
C17 C15 C16 F11 44.6(2) . . . . ?
C17 C15 C18 F17 42.3(3) . . . . ?
C17 C15 C18 F18 -77.9(2) . . . . ?
C17 C15 C18 F16 162.2(2) . . . . ?
C18 C15 C16 F12 43.1(3) . . . . ?
C18 C15 C16 F10 -77.1(2) . . . . ?
C18 C15 C16 F11 163.07(19) . . . . ?
C18 C15 C17 F13 -75.9(3) . . . . ?
C18 C15 C17 F15 44.9(2) . . . . ?
C18 C15 C17 F14 163.4(2) . . . . ?
C12 C11 C14 F9 43.4(3) . . . . ?
C12 C11 C14 F8 162.4(2) . . . . ?
C12 C11 C14 F7 -77.2(3) . . . . ?
C12 C11 C13 F6 162.8(2) . . . . ?
C12 C11 C13 F4 42.3(3) . . . . ?
C12 C11 C13 F5 -77.7(3) . . . . ?
C14 C11 C12 F2 -76.3(3) . . . . ?
C14 C11 C12 F3 164.5(2) . . . . ?
C14 C11 C12 F1 43.6(3) . . . . ?
C14 C11 C13 F6 43.4(3) . . . . ?
C14 C11 C13 F4 -77.1(3) . . . . ?
C14 C11 C13 F5 162.9(2) . . . . ?
C21A C19 C20B F20B 161.5(5) . . . . ?
C21A C19 C20B F21B 42.2(5) . . . . ?
C21A C19 C20B F19 -78.8(5) . . . . ?
C21A C19 C22A F25 42.0(6) . . . . ?
C21A C19 C22A F27A 162.8(6) . . . . ?
C21A C19 C22A F26A -77.8(6) . . . . ?
C20B C19 C21A F22 46.4(6) . . . . ?
C20B C19 C21A F24A 165.7(6) . . . . ?
C20B C19 C21A F23A -77.5(8) . . . . ?
C20B C19 C22A F25 -75.7(4) . . . . ?
C20B C19 C22A F27A 45.1(4) . . . . ?
C20B C19 C22A F26A 164.4(3) . . . . ?
C13 C11 C12 F2 165.2(2) . . . . ?
C13 C11 C12 F3 46.0(3) . . . . ?
C13 C11 C12 F1 -74.9(3) . . . . ?
C13 C11 C14 F9 162.70(19) . . . . ?
C13 C11 C14 F8 -78.3(2) . . . . ?
C13 C11 C14 F7 42.0(3) . . . . ?
C26A C23 C25A F32 -42.8(5) . . . . ?
C26A C23 C25A F31 81.3(4) . . . . ?
C26A C23 C25A F33A -164.4(4) . . . . ?
C26A C23 C24A F29 81.8(4) . . . . ?
C26A C23 C24A F28 -163.3(3) . . . . ?
C26A C23 C24A F30A -44.6(4) . . . . ?
C22A C19 C21A F22 -72.9(6) . . . . ?
C22A C19 C21A F24A 46.4(9) . . . . ?
C22A C19 C21A F23A 163.2(6) . . . . ?
C22A C19 C20B F20B -79.2(4) . . . . ?
C22A C19 C20B F21B 161.4(3) . . . . ?
C22A C19 C20B F19 40.5(4) . . . . ?
C6 C1 C2 Fe1 -124.1(2) . . . . ?
C6 C1 C2 C3 175.5(2) . . . . ?
C6 C1 C2 C7 0.1(5) . . . . ?
C9 C4 C5 Fe1 -124.8(2) . . . . ?
C9 C4 C5 C1 174.7(2) . . . . ?
C9 C4 C5 C10 -0.3(4) . . . . ?
C9 C4 C3 Fe1 125.2(2) . . . . ?
C9 C4 C3 C2 -174.6(2) . . . . ?
C9 C4 C3 C8 -0.6(4) . . . . ?
C8 C3 C2 Fe1 125.8(3) . . . . ?
C8 C3 C2 C1 -174.1(3) . . . . ?
C8 C3 C2 C7 1.3(5) . . . . ?
C10 C5 C1 Fe1 -124.2(2) . . . . ?
C10 C5 C1 C2 174.9(2) . . . . ?
C10 C5 C1 C6 -0.2(4) . . . . ?
C25A C23 C26A F34 -163.2(3) . . . . ?
C25A C23 C26A F35 77.5(3) . . . . ?
C25A C23 C26A F36A -45.9(4) . . . . ?
C25A C23 C24A F29 -34.5(4) . . . . ?
C25A C23 C24A F28 80.5(4) . . . . ?
C25A C23 C24A F30A -160.8(4) . . . . ?
C28 C27 C32 C31 -8(3) . . . . ?
C27 C28 C29 C30 -4.9(15) . . . . ?
C27 C32 C31 C30 10(4) . . . . ?
C32 C31 C30 C29 -10(4) . . . . ?
C31 C30 C29 C28 8(3) . . . . ?
C29 C28 C27 C32 5.2(16) . . . . ?
C29 C28 C27 F37 -177.1(7) . . . . ?
F38 C28 C27 C32 -176.8(13) . . . . ?
F38 C28 C27 F37 0.9(12) . . . . ?
F38 C28 C29 C30 177.1(11) . . . . ?
F37 C27 C32 C31 175(2) . . . . ?
C21B C19 C20A F19 -36(4) . . . . ?
C21B C19 C20A F21A 83(4) . . . . ?
C21B C19 C20A F20A -158(3) . . . . ?
C21B C19 C22B F25 74(4) . . . . ?
C21B C19 C22B F26B -42(4) . . . . ?
C21B C19 C22B F27B -161(4) . . . . ?
C20A C19 C21B F22 51(5) . . . . ?
C20A C19 C21B F23B -43(5) . . . . ?
C20A C19 C21B F24B -161(4) . . . . ?
C20A C19 C22B F25 -51(2) . . . . ?
C20A C19 C22B F26B -166(2) . . . . ?
C20A C19 C22B F27B 75(3) . . . . ?
C22B C19 C21B F22 -65(5) . . . . ?
C22B C19 C21B F23B -159(4) . . . . ?
C22B C19 C21B F24B 84(5) . . . . ?
C22B C19 C20A F19 80(3) . . . . ?
C22B C19 C20A F21A -161(3) . . . . ?
C22B C19 C20A F20A -42(3) . . . . ?
C24A C23 C26A F34 76.2(3) . . . . ?
C24A C23 C26A F35 -43.1(3) . . . . ?
C24A C23 C26A F36A -166.5(3) . . . . ?
C24A C23 C25A F32 73.7(5) . . . . ?
C24A C23 C25A F31 -162.2(4) . . . . ?
C24A C23 C25A F33A -47.9(5) . . . . ?
C25B C23 C26B F34 -84.4(13) . . . . ?
C25B C23 C26B F35 23.9(14) . . . . ?
C25B C23 C26B F36B 161.2(12) . . . . ?
C25B C23 C24B F29 -93.9(11) . . . . ?
C25B C23 C24B F28 156.2(12) . . . . ?
C25B C23 C24B F30B 39.5(12) . . . . ?
C26B C23 C25B F32 -68.3(18) . . . . ?
C26B C23 C25B F31 152(2) . . . . ?
C26B C23 C25B F33B 45.7(14) . . . . ?
C26B C23 C24B F29 32.2(10) . . . . ?
C26B C23 C24B F28 -77.6(11) . . . . ?
C26B C23 C24B F30B 165.7(10) . . . . ?
C24B C23 C25B F32 50.7(16) . . . . ?
C24B C23 C25B F31 -89(2) . . . . ?
C24B C23 C25B F33B 164.7(10) . . . . ?
C24B C23 C26B F34 157.9(10) . . . . ?
C24B C23 C26B F35 -93.8(10) . . . . ?
C24B C23 C26B F36B 43.5(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.824
_oxdiff_exptl_absorpt_empirical_full_min 0.736
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cr485_cua
_database_code_depnum_ccdc_archive 'CCDC 2083562'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-03-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(C19 H26 Fe P5 Te), 3(Al C16 F36 O4), C6 H4 F2, 2[C6H4F2]'
_chemical_formula_sum            'C123 H90 Al3 F114 Fe3 O12 P15 Te3'
_chemical_formula_weight         5021.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C117 H86 O12 F112 Al3 P15 Fe3 Te3'
_chemical_oxdiff_usercomment     'dark red blocks'
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'
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'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.1681(7)
_cell_length_b                   19.4877(7)
_cell_length_c                   28.8463(10)
_cell_angle_alpha                77.316(3)
_cell_angle_beta                 72.113(3)
_cell_angle_gamma                64.085(4)
_cell_volume                     8698.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20621
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      73.4110
_cell_measurement_theta_min      3.8730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.965
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.27a (Rigaku Oxford Diffraction, 2019)
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_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 7 14 0.0847
-9 -10 -13 0.0984
4 1 -15 0.0664
8 7 -8 0.0607
-5 -9 -16 0.0983
10 11 5 0.1048
-9 0 -11 0.0941
-8 4 -8 0.0870
-5 8 -4 0.0963
10 3 13 0.0854
4 -9 2 0.0646
0 -11 -4 0.0735
-1 2 17 0.0782
-5 -2 14 0.0679
-9 -9 4 0.0728
-8 -11 -10 0.0936
12 4 3 0.0741
11 9 9 0.0839
-8 3 5 0.0752
-11 -3 -2 0.0812
-10 0 -4 0.0760
-8 4 0 0.0766
1 -7 12 0.0812
-4 -12 3 0.0794
0 8 -11 0.0752
-4 1 -17 0.0913
-6 -13 -4 0.0831
7 5 18 0.0859
0 -2 17 0.0763
9 1 -7 0.0591
8 -4 -1 0.0599
12 5 8 0.0754

_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.135
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.0094 6.6954 14.0351 -0.4607 -0.1364 -0.8770
-8.7452 -9.6166 -13.3472 0.1632 0.0481 0.9854
4.0990 1.2609 -14.6976 -0.2781 0.9379 0.2076
8.0144 6.8611 -7.6812 -0.2690 0.9066 -0.3250
-5.3387 -8.9423 -15.8256 -0.0940 0.3181 0.9434
9.5809 11.0914 4.6578 -0.1411 0.4745 -0.8689
-9.4269 0.4763 -11.2691 0.8649 0.2566 0.4314
-7.6570 4.3053 -8.0230 0.9515 0.2822 0.1224
-4.9122 7.8762 -3.6718 0.9354 0.2774 -0.2192
10.1532 2.7108 13.0672 -0.7267 -0.2156 -0.6523
3.6479 -9.0543 1.8022 -0.8983 -0.2664 0.3493
-0.2382 -11.4345 -3.5865 -0.7056 -0.2091 0.6771
-1.0810 2.4080 16.9897 0.2446 -0.8246 -0.5101
-4.5206 -1.8063 14.2134 0.2807 -0.9464 -0.1597
-9.0632 -8.7973 3.7274 0.2393 -0.8071 0.5398
-8.4958 -11.1508 -10.4042 0.0429 -0.1447 0.9885
11.5986 3.8669 3.3373 -0.7784 0.3710 -0.5064
10.9687 8.6631 9.4068 -0.4191 0.1999 -0.8857
-8.1412 2.8473 4.6016 0.8985 -0.4282 -0.0964
-11.2557 -2.6050 -1.8057 0.8281 -0.3947 0.3982
-10.3982 0.4913 -4.4617 0.9500 -0.1248 0.2863
-8.2586 4.1161 -0.4866 0.9908 -0.1301 -0.0370
0.6109 -7.2972 12.2997 -0.5210 -0.8509 0.0669
-3.9313 -11.8534 2.5265 -0.4077 -0.6662 0.6244
0.2631 8.4019 -10.7357 0.5138 0.8392 -0.1783
-4.3488 1.3084 -17.2321 0.4711 0.7690 0.4321
-6.1960 -12.5853 -4.4845 -0.2528 -0.4134 0.8748
6.9935 5.1167 17.6837 -0.2958 -0.4826 -0.8244
-0.1647 -2.1214 17.0409 -0.1244 -0.9467 -0.2971
8.9128 0.9581 -6.6268 -0.7241 0.6866 -0.0653
8.2281 -3.8414 -1.3623 -0.9702 0.2326 0.0679
11.6750 4.7161 7.7831 -0.7322 0.1753 -0.6582

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            59952
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.781
_diffrn_reflns_theta_min         3.543
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -18.00   1.00   10.00    --  -43.73 -57.00   0.00   94
  2  ω    -21.00  75.00   1.00   10.00    --   43.73 -77.00 120.00   96
  3  ω    -28.00  63.00   1.00   10.00    --   43.73 -37.00-150.00   91
  4  ω     80.00 109.00   1.00   40.00    --  104.50  61.00  30.00   29
  5  ω     31.00  57.00   1.00   40.00    --  104.50 -30.00  60.00   26
  6  ω     31.00  57.00   1.00   40.00    --  104.50 -30.00 -90.00   26
  7  ω     51.00  93.00   1.00   40.00    --  104.50 -61.00-180.00   42
  8  ω     65.00 178.00   1.00   40.00    --  104.50  15.00 -30.00  113
  9  ω    105.00 178.00   1.00   40.00    --  104.50  77.00-180.00   73
 10  ω     35.00  69.00   1.00   40.00    --  104.50 -45.00  90.00   34
 11  ω     34.00  59.00   1.00   40.00    --  104.50 -45.00 -30.00   25
 12  ω     39.00 112.00   1.00   40.00    --  104.50-125.00 -30.00   73
 13  ω     34.00  69.00   1.00   40.00    --  104.50 -45.00 150.00   35
 14  ω     41.00 112.00   1.00   40.00    --  104.50-125.00-150.00   71
 15  ω     97.00 178.00   1.00   40.00    --  104.50 125.00-150.00   81
 16  ω    120.00 166.00   1.00   40.00    --  104.50  61.00  30.00   46
 17  ω     30.00 109.00   1.00   40.00    --  104.50-110.00  13.62   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0882527000
_diffrn_orient_matrix_UB_12      0.0636154000
_diffrn_orient_matrix_UB_13      -0.0002343000
_diffrn_orient_matrix_UB_21      0.0354844000
_diffrn_orient_matrix_UB_22      0.0335592000
_diffrn_orient_matrix_UB_23      -0.0510352000
_diffrn_orient_matrix_UB_31      -0.0196590000
_diffrn_orient_matrix_UB_32      -0.0512764000
_diffrn_orient_matrix_UB_33      -0.0240052000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25725
_reflns_number_total             33498
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.133
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3526
_refine_ls_number_reflns         33498
_refine_ls_number_restraints     1862
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.029
_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)+(0.0828P)²+12.2630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1815
_refine_special_details          ?
_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
 F111-C109 = F110-C108 = F109-C107
 1.35 with sigma of 0.01
 F82-C95B = F82-C95A
 1.35 with sigma of 0.02
 F47C-C79C \\sim F47A-C79A \\sim F48A-C79C \\sim F46B-C79B \\sim F46C-C79C
\\sim F48B-C79B \\sim F46A-
 C79A \\sim F47B-C79B
 with sigma of 0.02
 C86-C88A \\sim C86-C88B \\sim C86-C89A \\sim C86-C89B \\sim C86-C87
 with sigma of 0.02
 C77C-C74 \\sim C75B-C74 \\sim C75A-C74 \\sim C74-C75C \\sim C74-C76B \\sim
C74-C76A \\sim C74-C76C ~
 C74-C77A
 with sigma of 0.02
 F71A-C89A \\sim F72A-C89A \\sim F70B-C89B \\sim F72B-C89B \\sim F71B-C89B
\\sim F70A-C89A
 with sigma of 0.02
 F3-C87 \\sim F64-C87 \\sim F1-C87
 with sigma of 0.02
 F68B-C88B \\sim F69B-C88B \\sim F67B-C88B \\sim F69A-C88A \\sim F67A-C88A
\\sim F68A-C88A
 with sigma of 0.02
 C84C-C82 \\sim C84B-C82 \\sim C84A-C82 \\sim C85B-C82 \\sim C83A-C82 \\sim
C83B-C82 \\sim C83C-C82 ~
 C85A-C82
 with sigma of 0.02
 F37C-C75C \\sim F38C-C75C \\sim F39C-C75C \\sim F39A-C75A \\sim F37A-C75A
\\sim F38A-C75A \\sim F37B-
 C75B \\sim F38B-C75B \\sim F39B-C75B
 with sigma of 0.02
 F62B-C85B \\sim F62A-C85A \\sim F63A-C85A \\sim F63B-C85B \\sim F61A-C85A
\\sim F61B-C85B
 with sigma of 0.02
 F45C-C77C \\sim F43C-C77C \\sim F44C-C77C \\sim F43B-C77A \\sim F44B-C77A
 with sigma of 0.02
 F57A-C83A \\sim F56B-C83B \\sim F56C-C83C \\sim F56A-C83A \\sim F55C-C83C
\\sim F55A-C83A \\sim F55B-
 C83B \\sim F57B-C83B
 with sigma of 0.02
 F49C-C80C \\sim F49A-C80A \\sim F49B-C80B \\sim F50B-C80B \\sim F51-C80C \\sim
F50A-C80A \\sim F50C-
 C80C
 with sigma of 0.02
 F39C-F38C \\sim F38C-F37C \\sim F37C-F39C
 with sigma of 0.02
 C78-C79C \\sim C78-C80C \\sim C81C-C78
 with sigma of 0.02
 F60A-C84A \\sim F60B-C84B \\sim F59B-C84B \\sim F59A-C84A \\sim F59C-C84C
\\sim F58B-C84B \\sim F58A-
 C84A \\sim F60C-C84C \\sim F58C-C84C
 with sigma of 0.02
 F52A-C81A \\sim F52B-C81B \\sim F53A-C81A \\sim F53C-C81C \\sim F53B-C81B
\\sim F52C-C81C \\sim F54C-
 C81C \\sim F54A-C81A \\sim F54B-C81B
 with sigma of 0.02
 C74-C76C \\sim C74-C77A \\sim C77C-C74 \\sim C75B-C74 \\sim C75A-C74 \\sim
C74-C75C \\sim C74-C76B ~
 C74-C76A
 with sigma of 0.02
 C81B-C78 \\sim C81C-C78 \\sim C78-C81A \\sim C78-C79C \\sim C79A-C78 \\sim
C78-C79B \\sim C78-C80B ~
 C78-C80A \\sim C78-C80C
 with sigma of 0.02
 F63A-C85A \\sim F61A-C85A \\sim F62A-C85A
 with sigma of 0.02
 F84A-C95A \\sim F82-C95A \\sim F83-C95A \\sim F83-C95B \\sim F84B-C95B
 with sigma of 0.02
 F40C-C76C \\sim F42C-C76C \\sim F41C-C76C \\sim F42A-C76A \\sim F41A-C76A
\\sim F40A-C76A \\sim F42B-
 C76B \\sim F40B-C76B \\sim F41B-C76B
 with sigma of 0.02
 C64B-C62 \\sim C64A-C62 \\sim C65A-C62 \\sim C65B-C62 \\sim C63A-C62 \\sim
C63B-C62
 with sigma of 0.02
 C97A-C94 \\sim C97B-C94 \\sim C96B-C94 \\sim C96A-C94 \\sim C95B-C94 \\sim
C95A-C94
 with sigma of 0.02
 F82-F83 \\sim F83-F84B \\sim F84B-F82
 with sigma of 0.02
 F76B-C92B \\sim F77B-C92B \\sim F78B-C92B \\sim F77A-C92A \\sim F76A-C92A
\\sim F78A-C92A
 with sigma of 0.02
 F76B-F78B \\sim F78B-F77B \\sim F77B-F76B
 with sigma of 0.02
 F86B-C96B \\sim F86A-C96A \\sim F85B-C96B \\sim F87B-C96B \\sim F87A-C96A
\\sim F85A-C96A
 with sigma of 0.02
 C92B-C90 \\sim C92A-C90 \\sim C91B-C90 \\sim C91A-C90 \\sim C93B-C90 \\sim
C93A-C90
 with sigma of 0.02
 F79-C93B \\sim F80-C93B \\sim F81B-C93B \\sim F80-C93A \\sim F79-C93A \\sim
F81A-C93A
 with sigma of 0.02
 F18A-C65A \\sim F17B-C65B \\sim F17A-C65A \\sim F18B-C65B \\sim F16-C65B \\sim
F16-C65A
 with sigma of 0.02
 F14A-C64A \\sim F13B-C64B \\sim F15A-C64A \\sim F13A-C64A \\sim F15B-C64B
\\sim F14B-C64B
 with sigma of 0.02
 F11B-C63B \\sim F12B-C63B \\sim F10-C63B \\sim F10-C63A \\sim F12A-C63A \\sim
F11A-C63A
 with sigma of 0.02
 C100-C98 \\sim C101-C98
 with sigma of 0.02
 C99B-C98 \\sim C99A-C98
 with sigma of 0.02
 C70-C73B \\sim C70-C73A \\sim C70-C72A \\sim C70-C72B \\sim C71-C70
 with sigma of 0.02
 F88-C97B \\sim F89-C97B \\sim F88-C97A \\sim F90A-C97A \\sim F90B-C97B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O8A \\sim O8B \\sim Al2: within 1.9A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.9A
F47B \\sim F48B \\sim C79B \\sim F46B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
C87 \\sim C89B \\sim C89A \\sim C86 \\sim C88A \\sim C88B: within 1.9A with
sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.9A
O6A \\sim O6B \\sim Al2: within 1.9A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.9A
O5A \\sim O5B \\sim Al2: within 1.9A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.9A
O7B \\sim O7A \\sim Al2: within 1.9A with sigma of 0.01 and sigma for terminal
atoms of 0.01 within 1.9A
F65A \\sim F1 \\sim F3 \\sim F66A \\sim C87: within 1.9A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.9A
C84B \\sim C84A \\sim C84C \\sim C82 \\sim C85A \\sim C85B \\sim C83A \\sim
C83B \\sim C83C: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.9A
F72B \\sim C89B \\sim F71B \\sim F70B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F67B \\sim F69B \\sim F68B \\sim C88B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
O6A \\sim O6B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C76C \\sim C76A \\sim C76B \\sim C75C \\sim C75A \\sim C75B \\sim C77C \\sim
C77A: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 1.9A
C78 \\sim C80B \\sim C80A \\sim C80C \\sim C81C \\sim C81A \\sim C81B \\sim
C79C \\sim C79B \\sim C79A: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 1.9A
F61A \\sim C85A \\sim F63A \\sim F62A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C77A \\sim F43A \\sim F44A \\sim F45A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F47C \\sim C79C \\sim F46C \\sim F48A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F55B \\sim C83B \\sim F57B \\sim F56B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C77A \\sim F43B \\sim F44B: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
C85B \\sim F62B \\sim F61B \\sim F63B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C84B \\sim F59B \\sim F60A \\sim F58B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F38C \\sim C75C \\sim F37C \\sim F39C: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C84A \\sim F58A \\sim F60A \\sim F59A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C75B \\sim F39B \\sim F38B \\sim F37B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F59C \\sim C84C \\sim F60C \\sim F58C: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F41B \\sim C76B \\sim F40B \\sim F42B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C75A \\sim F38A \\sim F37A \\sim F39A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F60B \\sim C84B \\sim F59B \\sim F58B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C95B \\sim C95A \\sim C94 \\sim C96A \\sim C96B \\sim C97A \\sim C97B: within
1.9A with sigma of 0.01 and sigma for terminal atoms of 0.005 within 1.9A
F45C \\sim C77C \\sim F43C \\sim F44C: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F56A \\sim F55A \\sim C83A \\sim F57A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F42C \\sim F41C \\sim C76C \\sim F40C: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F55C \\sim C83C \\sim F56C \\sim F57A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F42A \\sim C76A \\sim F41A \\sim F40A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C96A \\sim F86A \\sim F85A \\sim F87A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
C64A \\sim C64B \\sim C65A \\sim C65B \\sim C62 \\sim C63B \\sim C63A: within
1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.9A
O11A \\sim O11B \\sim C98: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
C99B \\sim C99A \\sim C98: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
C70 \\sim C73A \\sim C73B \\sim C72A \\sim C72B: within 1.9A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 1.9A
F32A \\sim C72A \\sim F31A \\sim F33A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F34B \\sim C73B \\sim F35B \\sim F36B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C92A \\sim C92B \\sim C90 \\sim C91B \\sim C91A \\sim C93A \\sim C93B: within
1.9A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.9A
C91A \\sim C91B \\sim F74A \\sim F75B \\sim F74B: within 1.9A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 1.9A
F78A \\sim C92A \\sim F76A \\sim F77A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
F78B \\sim C92B \\sim F77B \\sim F76B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
F81B \\sim C93B: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.9A
C96B \\sim F87B \\sim F85B \\sim F86B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
F90B \\sim C97B \\sim F89 \\sim F88: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
F82 \\sim C95B \\sim F84B \\sim F83: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F16 \\sim C65B \\sim C65A: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
F15B \\sim F13A \\sim C64A \\sim C64B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C93B \\sim C93A \\sim F79: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
F53B \\sim C81B \\sim F52B \\sim F54B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
4. Others
 Fixed Sof: Te3A(0.53) F93A(0.55) F66A(0.75) O8B(0.53) F1A(0.48) F12A(0.66)
 F11A(0.66) O6A(0.3) O10A(0.75) F95A(0.55) F18A(0.66) O5A(0.6) F91A(0.55)
 F54A(0.41) F96A(0.55) O11A(0.5) F76A(0.67) O7A(0.55) F63A(0.8) F90A(0.75)
 F53A(0.41) F62A(0.8) F94A(0.55) F47A(0.41) F81A(0.67) F56A(0.43) F70A(0.75)
 F57A(0.8) F49A(0.41) F50A(0.41) F92A(0.55) F13A(0.66) F14A(0.66) F71A(0.75)
 F68A(0.75) F78A(0.67) F46A(0.41) F72A(0.75) F67A(0.75) F84A(0.75) F87A(0.75)
 F52A(0.41) F45A(0.47) F17A(0.66) F69A(0.75) F42A(0.47) F65A(0.75) F59A(0.43)
 C80A(0.41) F74A(0.67) F60A(0.43) F75A(0.67) F43A(0.47) C99A(0.55) F41A(0.47)
 C100(0.55) C65A(0.66) F86A(0.75) F39A(0.47) F77A(0.67) C64A(0.66) F44A(0.47)
 C63A(0.66) F58A(0.43) F61A(0.8) C93A(0.67) C97A(0.75) C61A(0.48) C81A(0.41)
 C84A(0.43) C60A(0.48) F40A(0.47) C95A(0.75) C79B(0.25) F55A(0.43) C85A(0.8)
 F85A(0.75) C88A(0.75) F38A(0.47) C91A(0.67) C83A(0.43) C76A(0.47) F15A(0.66)
 F37A(0.47) C89A(0.75) C92A(0.67) C75A(0.47) C96A(0.75) Te3B(0.47) F2A(0.48)
 F8A(0.48) F5A(0.48) F3A(0.48) F9A(0.48) F6A(0.48) F1B(0.52) C61B(0.52)
 C60B(0.52) F2B(0.52) F8B(0.52) F5B(0.52) F3B(0.52) F9B(0.52) F6B(0.52)
 F12B(0.34) F11B(0.34) F18B(0.34) F15B(0.34) F13B(0.34) F17B(0.34) C65B(0.34)
 C64B(0.34) C63B(0.34) F14B(0.34) F93B(0.45) F95B(0.45) F91B(0.45) F96B(0.45)
 F94B(0.45) F92B(0.45) C99B(0.45) C101(0.45) F84B(0.25) F90B(0.25) F86B(0.25)
 F85B(0.25) C97B(0.25) C95B(0.25) F87B(0.25) C96B(0.25) F81B(0.33) F74B(0.33)
 F76B(0.33) F78B(0.33) F75B(0.33) F77B(0.33) C93B(0.33) C91B(0.33) C92B(0.33)
 F42B(0.21) F43B(0.21) F41B(0.21) F39B(0.21) F44B(0.21) F40B(0.21) F38B(0.21)
 C76B(0.21) C77A(0.68) F37B(0.21) C75B(0.21) F42C(0.32) F39C(0.32) F40C(0.32)
 F38C(0.32) F45C(0.32) F41C(0.32) F37C(0.32) F44C(0.53) C75C(0.32) C76C(0.32)
 F43C(0.32) C77C(0.32) F63B(0.2) F62B(0.2) F56B(0.2) F57B(0.2) F59B(0.2)
 F60B(0.2) F58B(0.2) F61B(0.2) C84B(0.2) F55B(0.2) C85B(0.2) C83B(0.2)
 C84C(0.37) F60C(0.37) F59C(0.37) F58C(0.37) C83C(0.37) F55C(0.37) F56C(0.37)
 F54B(0.25) F53B(0.25) F46B(0.25) F48B(0.25) F49B(0.25) F50B(0.25) F47B(0.25)
 F52B(0.25) C80B(0.25) C81B(0.25) C79A(0.41) F3(0.25) F70B(0.25) F71B(0.25)
 F68B(0.25) F72B(0.25) F67B(0.25) F69B(0.25) F1(0.25) C88B(0.25) C89B(0.25)
 F32A(0.62) F35A(0.62) F36A(0.62) F33A(0.62) F34A(0.62) F31A(0.62) C73A(0.62)
 C72A(0.62) F36B(0.38) F35B(0.38) F33B(0.38) F34B(0.38) F31B(0.38) C73B(0.38)
 C72B(0.38) F32B(0.38) O6B(0.7) O7B(0.45) O5B(0.4) C79C(0.34) F54C(0.34)
 F53C(0.34) F48A(0.75) F47C(0.34) F49C(0.34) F50C(0.34) F46C(0.34) F52C(0.34)
 C80C(0.34) C81C(0.34) O11B(0.5) O10B(0.25) O8A(0.47) H107(0.27) F109(0.73)
 H109(0.73) F111(0.27)
5.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C3(H3), C5(H5), C41(H41), C43(H43), C110(H110),
 C107(H107), C109(H109), C111(H111), C112(H112)
5.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C53(H53A,H53B,H53C), C38(H38A,H38B,H38C), C37(H37A,H37B,
 H37C), C26(H26A,H26B,H26C), C54(H54A,H54B,H54C), C35(H35A,H35B,H35C), C57(H57A,
 H57B,H57C), C46(H46A,H46B,H46C), C27(H27A,H27B,H27C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C47(H47A,H47B,H47C), C55(H55A,H55B,H55C), C34(H34A,H34B,H34C),
 C56(H56A,H56B,H56C), C28(H28A,H28B,H28C), C36(H36A,H36B,H36C), C16(H16A,H16B,
 H16C), C45(H45A,H45B,H45C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Te2 Te 0.06195(2) 0.06886(2) 0.94694(2) 0.04727(10) Uani 1 1 d . . . . .
Te1 Te 0.27773(3) 0.87330(3) 0.71861(2) 0.05972(12) Uani 1 1 d . . . . .
Te3A Te 1.07718(19) 0.0804(2) 0.60254(14) 0.0573(6) Uani 0.53 1 d . . P A 1
Fe2 Fe 0.17903(5) 0.19763(4) 0.85135(3) 0.03337(16) Uani 1 1 d . . . . .
Fe1 Fe 0.42964(5) 0.81011(4) 0.81686(3) 0.03600(17) Uani 1 1 d . . . . .
Fe3 Fe 0.92137(6) 0.20085(5) 0.50944(3) 0.04131(19) Uani 1 1 d . . . . .
P6 P 0.18071(9) 0.07534(7) 0.88000(5) 0.0401(3) Uani 1 1 d . . . . .
Al1 Al 0.95121(8) 0.66173(8) 0.84389(5) 0.0309(3) Uani 1 1 d . . . . .
P7 P 0.27064(9) 0.10290(8) 0.89608(6) 0.0457(3) Uani 1 1 d . . . . .
P10 P 0.15526(11) 0.12090(9) 0.81019(5) 0.0484(3) Uani 1 1 d . . . . .
P1 P 0.31912(11) 0.89882(9) 0.78370(6) 0.0537(4) Uani 1 1 d . . . . .
P11 P 1.01730(11) 0.08169(9) 0.53658(6) 0.0523(4) Uani 1 1 d . . . . .
Al2 Al 0.60727(9) 0.34044(8) 0.82294(6) 0.0385(3) Uani 1 1 d . U . . .
P8 P 0.32932(9) 0.13721(9) 0.82561(7) 0.0545(4) Uani 1 1 d . . . . .
Al3 Al 0.67756(10) 0.66424(9) 0.51358(6) 0.0421(3) Uani 1 1 d . . . . .
P15 P 0.88997(11) 0.09663(9) 0.54942(6) 0.0532(4) Uani 1 1 d . . . . .
P9 P 0.26019(11) 0.14919(9) 0.77419(6) 0.0540(4) Uani 1 1 d . . . . .
P2 P 0.43130(13) 0.91879(10) 0.76313(8) 0.0631(5) Uani 1 1 d . . . . .
P14 P 0.87067(13) 0.13053(10) 0.47790(7) 0.0621(4) Uani 1 1 d . . . . .
P5 P 0.28633(10) 0.85628(11) 0.85728(7) 0.0623(4) Uani 1 1 d . . . . .
P3 P 0.45237(14) 0.91495(9) 0.83118(8) 0.0691(5) Uani 1 1 d . . . . .
P12 P 1.06206(12) 0.13738(12) 0.46919(7) 0.0660(5) Uani 1 1 d . . . . .
P4 P 0.36589(12) 0.87825(11) 0.88743(7) 0.0698(5) Uani 1 1 d . . . . .
P13 P 0.97265(15) 0.15620(12) 0.43032(7) 0.0699(5) Uani 1 1 d . . . . .
O1 O 0.8996(2) 0.6057(2) 0.88038(13) 0.0406(8) Uani 1 1 d . . . . .
O3 O 1.0512(2) 0.6257(2) 0.85403(16) 0.0493(9) Uani 1 1 d . . . . .
F19 F 1.0748(3) 0.7704(2) 0.84676(19) 0.0756(12) Uani 1 1 d . . . . .
O4 O 0.9509(3) 0.6647(3) 0.78411(15) 0.0531(10) Uani 1 1 d . . . . .
F26 F 1.0631(3) 0.6784(3) 0.92783(17) 0.0860(14) Uani 1 1 d . . . . .
O2 O 0.9047(3) 0.7545(2) 0.85983(17) 0.0531(10) Uani 1 1 d . . . . .
F20 F 1.0845(3) 0.7258(3) 0.78159(18) 0.0860(15) Uani 1 1 d . . . . .
F21 F 1.1968(3) 0.7120(3) 0.79913(19) 0.0867(15) Uani 1 1 d . . . . .
O12 O 0.7382(4) 0.6577(3) 0.45444(17) 0.0759(15) Uani 1 1 d . . . . .
F27 F 1.1928(3) 0.6613(3) 0.89632(19) 0.0889(15) Uani 1 1 d . . . . .
F93A F 0.7021(13) 0.5103(12) 0.6302(8) 0.077(5) Uani 0.55 1 d . . P B 1
F23 F 1.1990(3) 0.5805(3) 0.7736(2) 0.0965(16) Uani 1 1 d . . . . .
F24 F 1.1920(3) 0.5023(3) 0.8411(2) 0.0922(16) Uani 1 1 d . . . . .
O9 O 0.5980(3) 0.6375(3) 0.5194(2) 0.0673(13) Uani 1 1 d . . . . .
F25 F 1.1584(3) 0.5621(3) 0.92169(19) 0.0913(16) Uani 1 1 d . . . . .
F100 F 0.6720(4) 0.5722(4) 0.4162(2) 0.1030(18) Uani 1 1 d . . . . .
F99 F 0.8978(4) 0.4895(3) 0.5129(2) 0.107(2) Uani 1 1 d . . . . .
F107 F 0.7239(4) 0.7590(4) 0.3645(3) 0.122(2) Uani 1 1 d . . . . .
F22 F 1.2710(3) 0.5639(3) 0.8282(3) 0.107(2) Uani 1 1 d . . . . .
F103 F 0.8691(4) 0.6317(4) 0.33720(18) 0.1082(19) Uani 1 1 d . . . . .
F66A F 0.8328(5) 0.3238(4) 0.7882(4) 0.097(2) Uani 0.75 1 d . U P C 1
F10 F 0.7830(4) 0.9379(3) 0.8987(3) 0.109(2) Uani 1 1 d D . . . .
C21 C 0.0891(3) -0.0970(3) 0.9455(2) 0.0453(12) Uani 1 1 d . . . . .
O8B O 0.6465(7) 0.4061(6) 0.8257(4) 0.044(2) Uani 0.53 1 d . U P D 2
C20 C 0.1165(3) -0.0526(3) 0.9629(2) 0.0424(12) Uani 1 1 d . . . . .
F1A F 0.8878(8) 0.5523(10) 1.0072(5) 0.074(4) Uani 0.48 1 d . . P E 1
F12A F 0.8644(8) 0.8412(5) 0.9277(3) 0.085(3) Uani 0.66 1 d D . P F 1
F11A F 0.9118(4) 0.9002(4) 0.8609(3) 0.0699(18) Uani 0.66 1 d D . P F 1
O6A O 0.6803(15) 0.2517(14) 0.8294(7) 0.051(4) Uani 0.3 1 d . U P D 1
F105 F 0.8625(4) 0.6874(4) 0.3949(2) 0.1022(17) Uani 1 1 d . . . . .
C48 C 0.8600(3) 0.2728(3) 0.5667(2) 0.0405(11) Uani 1 1 d . . . . .
O10A O 0.6321(7) 0.7588(7) 0.5252(6) 0.067(3) Uani 0.75 1 d . . P G 1
F16 F 0.8073(4) 0.9376(3) 0.8006(3) 0.1121(18) Uani 1 1 d D U . . .
F95A F 0.7203(12) 0.6289(10) 0.6492(5) 0.090(5) Uani 0.55 1 d . . P G 1
C52 C 0.9307(4) 0.2875(3) 0.5367(2) 0.0472(13) Uani 1 1 d . . . . .
F101 F 0.7812(5) 0.5126(3) 0.4501(3) 0.115(2) Uani 1 1 d . . . . .
F18A F 0.9326(7) 0.8469(7) 0.7794(4) 0.090(4) Uani 0.66 1 d D . P H 1
O5A O 0.5551(6) 0.3306(5) 0.8831(3) 0.060(2) Uani 0.6 1 d . U P D 1
C49 C 0.8040(3) 0.2890(3) 0.5363(2) 0.0446(12) Uani 1 1 d . . . . .
C29 C 0.0896(4) 0.3036(3) 0.8282(2) 0.0454(12) Uani 1 1 d . . . . .
F91A F 0.8311(7) 0.4324(6) 0.6058(5) 0.070(3) Uani 0.55 1 d . . P B 1
C22 C 0.1215(4) -0.1761(4) 0.9583(3) 0.0598(17) Uani 1 1 d . . . . .
H22 H 0.103571 -0.207099 0.947043 0.072 Uiso 1 1 calc R U . . .
C9 C 0.0747(4) 0.9487(5) 0.7722(3) 0.0625(17) Uani 1 1 d . . . . .
H9A H 0.083546 0.909714 0.752297 0.094 Uiso 1 1 calc R U . . .
H9B H 0.014544 0.973559 0.787515 0.094 Uiso 1 1 calc R U . . .
H9C H 0.106254 0.924327 0.797655 0.094 Uiso 1 1 calc R U . . .
C25 C 0.1768(4) -0.0859(3) 0.9908(2) 0.0472(13) Uani 1 1 d . . . . .
C6 C 0.1052(4) 1.0076(4) 0.7402(2) 0.0514(14) Uani 1 1 d . . . . .
C58 C 0.8861(4) 0.5619(3) 0.92223(19) 0.0410(11) Uani 1 1 d . . . . .
C31 C 0.1733(4) 0.2931(3) 0.8772(2) 0.0489(13) Uani 1 1 d . . . . .
F97 F 0.9427(3) 0.5095(4) 0.5658(2) 0.116(2) Uani 1 1 d . . . . .
C50 C 0.8404(4) 0.3129(3) 0.4881(2) 0.0501(13) Uani 1 1 d . . . . .
C33 C 0.0550(4) 0.2774(3) 0.8762(2) 0.0490(13) Uani 1 1 d . . . . .
C30 C 0.1630(4) 0.3129(3) 0.8286(2) 0.0440(12) Uani 1 1 d . . . . .
F73 F 0.5807(5) 0.5123(4) 0.5156(3) 0.121(2) Uani 1 1 d . . . . .
F54A F 0.8220(16) 0.1873(18) 0.7416(10) 0.065(6) Uani 0.41 1 d D . P D 1
C32 C 0.1060(4) 0.2715(3) 0.9071(2) 0.0526(15) Uani 1 1 d . . . . .
C51 C 0.9191(4) 0.3124(4) 0.4885(2) 0.0520(14) Uani 1 1 d . . . . .
C4 C 0.0724(4) 1.1408(4) 0.7071(2) 0.0548(15) Uani 1 1 d . . . . .
F96A F 0.8370(9) 0.6418(10) 0.6066(5) 0.084(4) Uani 0.55 1 d . . P G 1
C66 C 1.1226(3) 0.6344(3) 0.8489(2) 0.0425(12) Uani 1 1 d . . . . .
C1 C 0.1895(4) 0.9902(4) 0.7143(2) 0.0486(13) Uani 1 1 d . . . . .
F82 F 0.5427(5) 0.8352(4) 0.6024(3) 0.142(3) Uani 1 1 d D U . . .
F108 F 0.6207(4) 0.7194(4) 0.4031(3) 0.131(3) Uani 1 1 d . . . . .
C11 C 0.5540(3) 0.7363(3) 0.7860(3) 0.0569(17) Uani 1 1 d . . . . .
F64 F 0.8296(4) 0.4380(4) 0.7487(3) 0.143(3) Uani 1 1 d D . . . .
C42 C 1.1852(4) -0.1965(4) 0.6515(2) 0.0545(14) Uani 1 1 d . . . . .
C24 C 0.2073(4) -0.1659(4) 1.0020(3) 0.0618(17) Uani 1 1 d . . . . .
H24 H 0.248916 -0.189828 1.020438 0.074 Uiso 1 1 calc R U . . .
O11A O 0.7352(7) 0.6227(6) 0.5567(4) 0.051(2) Uani 0.5 1 d . U P G 1
F76A F 0.4759(7) 0.6457(8) 0.4763(5) 0.119(4) Uani 0.67 1 d D U P I 1
O7A O 0.5617(8) 0.3471(6) 0.7770(5) 0.063(2) Uani 0.55 1 d . U P D 1
F104 F 0.9053(4) 0.5611(4) 0.4046(3) 0.136(3) Uani 1 1 d . . . . .
C13 C 0.4436(3) 0.7000(3) 0.8143(3) 0.0610(19) Uani 1 1 d . . . . .
C10 C 0.5386(4) 0.7233(3) 0.8367(3) 0.0570(16) Uani 1 1 d . . . . .
F63A F 0.4632(5) 0.4995(4) 0.7812(3) 0.105(2) Uani 0.8 1 d D U P D 1
F90A F 0.7393(5) 0.8280(5) 0.4476(3) 0.092(2) Uani 0.75 1 d D . P G 1
F53A F 0.8357(12) 0.0761(9) 0.7719(7) 0.065(5) Uani 0.41 1 d D . P D 1
F88 F 0.7815(4) 0.7678(4) 0.5108(3) 0.116(2) Uani 1 1 d D U . . .
C3 C 0.1571(4) 1.1204(4) 0.6829(2) 0.0560(15) Uani 1 1 d . . . . .
H3 H 0.174225 1.159240 0.663162 0.067 Uiso 1 1 calc R U . . .
C5 C 0.0495(4) 1.0824(4) 0.7356(2) 0.0535(15) Uani 1 1 d . . . . .
H5 H -0.007864 1.095096 0.752668 0.064 Uiso 1 1 calc R U . . .
C23 C 0.1797(4) -0.2106(4) 0.9875(3) 0.0603(17) Uani 1 1 d . . . . .
C53 C 0.8426(4) 0.2511(4) 0.6206(2) 0.0488(13) Uani 1 1 d . . . . .
H53A H 0.810819 0.218509 0.629010 0.073 Uiso 1 1 calc R U . . .
H53B H 0.809441 0.297462 0.637654 0.073 Uiso 1 1 calc R U . . .
H53C H 0.895977 0.222908 0.630494 0.073 Uiso 1 1 calc R U . . .
F62A F 0.5581(5) 0.4895(4) 0.7142(3) 0.101(2) Uani 0.8 1 d D U P D 1
F94A F 0.8396(11) 0.5382(11) 0.6527(7) 0.096(5) Uani 0.55 1 d . . P G 1
F47A F 0.6900(11) 0.0713(8) 0.8414(7) 0.069(4) Uani 0.41 1 d D . P D 1
C62 C 0.8422(4) 0.8246(3) 0.8573(3) 0.0596(14) Uani 1 1 d D U . . .
F81A F 0.4598(5) 0.7396(5) 0.5919(4) 0.096(2) Uani 0.67 1 d D . P J 1
C12 C 0.4956(4) 0.7205(4) 0.7712(3) 0.0634(18) Uani 1 1 d . . . . .
C41 C 1.1006(4) -0.1517(4) 0.6682(2) 0.0555(15) Uani 1 1 d . . . . .
H41 H 1.065294 -0.175385 0.689986 0.067 Uiso 1 1 calc R U . . .
F56A F 0.3720(12) 0.4221(13) 0.7810(8) 0.077(6) Uani 0.43 1 d D U P D 1
F70A F 0.7155(4) 0.5535(3) 0.8041(4) 0.106(3) Uani 0.75 1 d D . P D 1
C43 C 1.2347(4) -0.1592(4) 0.6198(2) 0.0543(14) Uani 1 1 d . . . . .
H43 H 1.293140 -0.188506 0.608125 0.065 Uiso 1 1 calc R U . . .
F57A F 0.4518(6) 0.2961(4) 0.7745(4) 0.109(3) Uani 0.8 1 d D U P D 1
C14 C 0.4715(4) 0.7016(3) 0.8547(2) 0.0595(17) Uani 1 1 d . . . . .
F49A F 0.8205(12) 0.0794(10) 0.8673(6) 0.078(5) Uani 0.41 1 d D . P D 1
F102 F 0.8016(6) 0.5251(5) 0.3719(3) 0.148(3) Uani 1 1 d . . . . .
C40 C 1.0652(4) -0.0736(4) 0.6546(2) 0.0555(15) Uani 1 1 d . . . . .
C38 C -0.0263(4) 0.2668(4) 0.8923(3) 0.076(2) Uani 1 1 d . . . . .
H38A H -0.030586 0.238661 0.924999 0.114 Uiso 1 1 calc R U . . .
H38B H -0.027965 0.237739 0.869169 0.114 Uiso 1 1 calc R U . . .
H38C H -0.073664 0.317053 0.893353 0.114 Uiso 1 1 calc R U . . .
C39 C 1.1169(4) -0.0394(4) 0.6227(2) 0.0528(14) Uani 1 1 d . . . . .
C37 C 0.0907(6) 0.2510(4) 0.9613(2) 0.078(2) Uani 1 1 d . . . . .
H37A H 0.144852 0.224609 0.970517 0.117 Uiso 1 1 calc R U . . .
H37B H 0.060253 0.217271 0.971001 0.117 Uiso 1 1 calc R U . . .
H37C H 0.057080 0.297854 0.977932 0.117 Uiso 1 1 calc R U . . .
F50A F 0.7587(19) 0.192(2) 0.8889(11) 0.114(10) Uani 0.41 1 d D . P D 1
F92A F 0.7481(7) 0.4787(6) 0.5574(4) 0.069(2) Uani 0.55 1 d . . P B 1
C26 C 0.0283(5) -0.0634(5) 0.9127(3) 0.0652(18) Uani 1 1 d . . . . .
H26A H -0.025246 -0.026127 0.929674 0.098 Uiso 1 1 calc R U . . .
H26B H 0.018533 -0.104503 0.904546 0.098 Uiso 1 1 calc R U . . .
H26C H 0.052177 -0.037785 0.882527 0.098 Uiso 1 1 calc R U . . .
C44 C 1.2025(4) -0.0815(4) 0.6046(2) 0.0530(14) Uani 1 1 d . . . . .
C54 C 0.7183(4) 0.2869(4) 0.5535(3) 0.0618(17) Uani 1 1 d . . . . .
H54A H 0.707049 0.269631 0.527880 0.093 Uiso 1 1 calc R U . . .
H54B H 0.675624 0.338318 0.560546 0.093 Uiso 1 1 calc R U . . .
H54C H 0.716049 0.251321 0.583214 0.093 Uiso 1 1 calc R U . . .
F13A F 0.6958(7) 0.8850(6) 0.8572(5) 0.106(3) Uani 0.66 1 d D U P K 1
C35 C 0.2153(5) 0.3435(4) 0.7862(3) 0.0642(18) Uani 1 1 d . . . . .
H35A H 0.196825 0.398550 0.787432 0.096 Uiso 1 1 calc R U . . .
H35B H 0.209023 0.334985 0.755603 0.096 Uiso 1 1 calc R U . . .
H35C H 0.274656 0.317010 0.787537 0.096 Uiso 1 1 calc R U . . .
F14A F 0.7370(5) 0.8114(4) 0.9216(4) 0.105(3) Uani 0.66 1 d D . P K 1
F71A F 0.5933(5) 0.5525(4) 0.8195(6) 0.149(5) Uani 0.75 1 d D . P D 1
C102 C 0.8826(4) 0.5406(4) 0.5423(3) 0.0648(18) Uani 1 1 d . . . . .
C2 C 0.2171(4) 1.0467(4) 0.6861(2) 0.0529(15) Uani 1 1 d . . . . .
F68A F 0.7418(8) 0.3442(5) 0.8739(4) 0.134(4) Uani 0.75 1 d D . P D 1
C57 C 1.0027(4) 0.2845(4) 0.5542(3) 0.0593(16) Uani 1 1 d . . . . .
H57A H 1.004159 0.254378 0.586189 0.089 Uiso 1 1 calc R U . . .
H57B H 0.994435 0.336719 0.557136 0.089 Uiso 1 1 calc R U . . .
H57C H 1.056115 0.260586 0.530610 0.089 Uiso 1 1 calc R U . . .
F78A F 0.3799(6) 0.6855(9) 0.5432(4) 0.133(4) Uani 0.67 1 d D U P I 1
F46A F 0.6419(14) 0.1486(9) 0.8952(6) 0.081(6) Uani 0.41 1 d D . P D 1
C46 C 1.2218(5) -0.2811(5) 0.6676(3) 0.0721(19) Uani 1 1 d . . . . .
H46A H 1.254972 -0.290511 0.691170 0.108 Uiso 1 1 calc R U . . .
H46B H 1.258245 -0.309152 0.639060 0.108 Uiso 1 1 calc R U . . .
H46C H 1.176036 -0.298627 0.682962 0.108 Uiso 1 1 calc R U . . .
C103 C 0.7592(5) 0.6371(4) 0.4101(2) 0.0622(17) Uani 1 1 d . . . . .
F106 F 0.7070(5) 0.6725(6) 0.3374(2) 0.158(4) Uani 1 1 d . . . . .
C27 C 0.2142(6) -0.2960(4) 1.0010(4) 0.089(3) Uani 1 1 d . . . . .
H27A H 0.252854 -0.321880 0.972010 0.133 Uiso 1 1 calc R U . . .
H27B H 0.167683 -0.312977 1.013160 0.133 Uiso 1 1 calc R U . . .
H27C H 0.244684 -0.308630 1.026503 0.133 Uiso 1 1 calc R U . . .
F72A F 0.6714(7) 0.5353(5) 0.7444(4) 0.111(3) Uani 0.75 1 d D . P D 1
C7 C 0.3072(4) 1.0313(5) 0.6596(3) 0.070(2) Uani 1 1 d . . . . .
H7A H 0.309063 1.071827 0.632880 0.105 Uiso 1 1 calc R U . . .
H7B H 0.333267 0.981654 0.646233 0.105 Uiso 1 1 calc R U . . .
H7C H 0.337933 1.030296 0.682509 0.105 Uiso 1 1 calc R U . . .
F67A F 0.8072(6) 0.4185(5) 0.8481(4) 0.138(4) Uani 0.75 1 d D . P D 1
C8 C 0.0081(5) 1.2222(5) 0.7036(3) 0.071(2) Uani 1 1 d . . . . .
H8A H -0.017962 1.239703 0.736326 0.107 Uiso 1 1 calc R U . . .
H8B H -0.035472 1.224286 0.689279 0.107 Uiso 1 1 calc R U . . .
H8C H 0.035758 1.255340 0.682742 0.107 Uiso 1 1 calc R U . . .
C47 C 1.2618(5) -0.0490(5) 0.5676(3) 0.079(2) Uani 1 1 d . . . . .
H47A H 1.319071 -0.088966 0.561550 0.119 Uiso 1 1 calc R U . . .
H47B H 1.261247 -0.006119 0.580492 0.119 Uiso 1 1 calc R U . . .
H47C H 1.243428 -0.030742 0.536972 0.119 Uiso 1 1 calc R U . . .
C55 C 0.7990(6) 0.3390(4) 0.4462(3) 0.075(2) Uani 1 1 d . . . . .
H55A H 0.841470 0.337734 0.415353 0.112 Uiso 1 1 calc R U . . .
H55B H 0.756251 0.391479 0.449450 0.112 Uiso 1 1 calc R U . . .
H55C H 0.772084 0.304909 0.446446 0.112 Uiso 1 1 calc R U . . .
C34 C 0.0512(5) 0.3241(4) 0.7862(3) 0.0659(18) Uani 1 1 d . . . . .
H34A H 0.095732 0.312775 0.755882 0.099 Uiso 1 1 calc R U . . .
H34B H 0.014740 0.378854 0.784279 0.099 Uiso 1 1 calc R U . . .
H34C H 0.017611 0.294150 0.790400 0.099 Uiso 1 1 calc R U . . .
F84A F 0.6612(8) 0.8258(8) 0.5958(3) 0.146(4) Uani 0.75 1 d D . P G 1
C94 C 0.6346(5) 0.8251(5) 0.5232(3) 0.0858(19) Uani 1 1 d D U . . .
C69 C 1.1343(5) 0.6336(5) 0.8999(3) 0.072(2) Uani 1 1 d . . . . .
F87A F 0.5776(8) 0.9385(7) 0.4705(4) 0.157(5) Uani 0.75 1 d D U P G 1
C67 C 1.1196(4) 0.7128(4) 0.8193(3) 0.0633(17) Uani 1 1 d . . . . .
C59 C 0.8792(7) 0.5990(5) 0.9664(3) 0.080(2) Uani 1 1 d . . . . .
F52A F 0.7214(11) 0.1482(9) 0.7480(7) 0.083(5) Uani 0.41 1 d D . P D 1
C90 C 0.5236(5) 0.6326(5) 0.5448(3) 0.0800(17) Uani 1 1 d D U . . .
C56 C 0.9763(6) 0.3377(5) 0.4461(3) 0.075(2) Uani 1 1 d . . . . .
H56A H 1.034753 0.308280 0.448611 0.113 Uiso 1 1 calc R U . . .
H56B H 0.961617 0.392417 0.446216 0.113 Uiso 1 1 calc R U . . .
H56C H 0.970012 0.329110 0.415529 0.113 Uiso 1 1 calc R U . . .
F45A F 0.5282(12) 0.4257(12) 0.9550(8) 0.125(5) Uani 0.47 1 d . U P D 1
F17A F 0.8240(8) 0.8329(5) 0.7754(4) 0.127(4) Uani 0.66 1 d D . P H 1
F69A F 0.6674(7) 0.4710(8) 0.8854(4) 0.139(4) Uani 0.75 1 d D . P D 1
C28 C 0.2110(4) -0.0406(4) 1.0081(3) 0.0617(17) Uani 1 1 d . . . . .
H28A H 0.253999 -0.075590 1.025722 0.093 Uiso 1 1 calc R U . . .
H28B H 0.165027 -0.003838 1.029972 0.093 Uiso 1 1 calc R U . . .
H28C H 0.236171 -0.012869 0.979786 0.093 Uiso 1 1 calc R U . . .
F42A F 0.3808(9) 0.4197(12) 0.8748(6) 0.116(6) Uani 0.47 1 d D U P D 1
C36 C 0.2388(6) 0.3005(4) 0.8952(4) 0.084(3) Uani 1 1 d . . . . .
H36A H 0.290119 0.291896 0.868840 0.127 Uiso 1 1 calc R U . . .
H36B H 0.251658 0.262295 0.923188 0.127 Uiso 1 1 calc R U . . .
H36C H 0.217138 0.352007 0.905259 0.127 Uiso 1 1 calc R U . . .
F65A F 0.7646(8) 0.3889(7) 0.7287(4) 0.133(3) Uani 0.75 1 d . U P C 1
F59A F 0.5942(12) 0.2748(8) 0.7021(6) 0.084(4) Uani 0.43 1 d D U P D 1
C80A C 0.7975(11) 0.1529(10) 0.8495(8) 0.067(4) Uani 0.41 1 d D U P D 1
F74A F 0.4696(7) 0.5338(7) 0.5682(4) 0.118(3) Uani 0.67 1 d . U P L 1
F60A F 0.6645(9) 0.3299(12) 0.7068(7) 0.088(5) Uani 0.43 1 d D U P D 1
C16 C 0.6253(5) 0.7537(6) 0.7516(5) 0.120(5) Uani 1 1 d . . . . .
H16A H 0.610104 0.778690 0.720463 0.180 Uiso 1 1 calc R U . . .
H16B H 0.675586 0.705940 0.745728 0.180 Uiso 1 1 calc R U . . .
H16C H 0.637052 0.787951 0.765850 0.180 Uiso 1 1 calc R U . . .
F75A F 0.5798(10) 0.5069(6) 0.5892(4) 0.138(4) Uani 0.67 1 d . . P L 1
C68 C 1.1974(5) 0.5691(5) 0.8226(4) 0.082(2) Uani 1 1 d . . . . .
F43A F 0.3856(16) 0.4721(13) 0.9574(8) 0.126(8) Uani 0.47 1 d . U P D 1
C99A C 0.7694(10) 0.4922(8) 0.5926(6) 0.051(3) Uani 0.55 1 d D U P B 1
C105 C 0.8503(7) 0.6316(7) 0.3861(4) 0.097(3) Uani 1 1 d . . . . .
F41A F 0.4360(7) 0.2972(8) 0.8826(5) 0.091(4) Uani 0.47 1 d D U P D 1
C100 C 0.7969(16) 0.5913(12) 0.6217(7) 0.056(6) Uani 0.55 1 d D . P G 1
C65A C 0.8502(8) 0.8616(6) 0.8025(5) 0.086(3) Uani 0.66 1 d D U P H 1
F86A F 0.5834(8) 0.8333(8) 0.4555(5) 0.154(4) Uani 0.75 1 d D U P G 1
F39A F 0.4935(12) 0.2375(9) 0.9607(7) 0.107(5) Uani 0.47 1 d D U P D 1
F77A F 0.4562(9) 0.7440(9) 0.4994(5) 0.157(5) Uani 0.67 1 d D U P I 1
C64A C 0.7563(6) 0.8219(6) 0.8730(5) 0.077(3) Uani 0.66 1 d D U P K 1
C45 C 0.9717(4) -0.0294(5) 0.6738(3) 0.078(2) Uani 1 1 d . . . . .
H45A H 0.947063 -0.064161 0.695752 0.117 Uiso 1 1 calc R U . . .
H45B H 0.944604 -0.007376 0.646345 0.117 Uiso 1 1 calc R U . . .
H45C H 0.962762 0.011792 0.691858 0.117 Uiso 1 1 calc R U . . .
F44A F 0.4732(13) 0.4831(9) 0.8856(9) 0.134(6) Uani 0.47 1 d . U P D 1
C15 C 0.5903(7) 0.7286(5) 0.8673(5) 0.122(5) Uani 1 1 d . . . . .
H15A H 0.616106 0.764924 0.850053 0.182 Uiso 1 1 calc R U . . .
H15B H 0.634666 0.677930 0.872574 0.182 Uiso 1 1 calc R U . . .
H15C H 0.553666 0.746242 0.898942 0.182 Uiso 1 1 calc R U . . .
C63A C 0.8512(6) 0.8775(5) 0.8841(4) 0.064(2) Uani 0.66 1 d D U P F 1
F58A F 0.5794(12) 0.3853(13) 0.6584(6) 0.117(7) Uani 0.43 1 d D U P D 1
C18 C 0.3744(5) 0.6743(5) 0.8172(6) 0.129(5) Uani 1 1 d . . . . .
H18A H 0.328476 0.692852 0.846017 0.194 Uiso 1 1 calc R U . . .
H18B H 0.397247 0.618222 0.819835 0.194 Uiso 1 1 calc R U . . .
H18C H 0.352917 0.695378 0.787613 0.194 Uiso 1 1 calc R U . . .
F61A F 0.4317(6) 0.5111(5) 0.7142(5) 0.141(4) Uani 0.8 1 d D U P D 1
C93A C 0.4924(6) 0.6645(8) 0.5954(4) 0.085(3) Uani 0.67 1 d D U P J 1
C97A C 0.7202(7) 0.8305(6) 0.4959(4) 0.083(2) Uani 0.75 1 d D U P G 1
C61A C 0.8187(15) 0.5352(13) 0.9280(8) 0.065(6) Uani 0.48 1 d . . P M 1
C81A C 0.7771(9) 0.1472(8) 0.7700(5) 0.059(4) Uani 0.41 1 d D U P D 1
C84A C 0.5884(9) 0.3467(8) 0.7015(5) 0.069(3) Uani 0.43 1 d D U P D 1
C60A C 0.977(3) 0.4864(18) 0.9242(14) 0.083(9) Uani 0.48 1 d . . P M 1
F40A F 0.3520(8) 0.3546(10) 0.9456(5) 0.098(4) Uani 0.47 1 d D U P D 1
C95A C 0.6001(7) 0.8566(6) 0.5727(4) 0.095(3) Uani 0.75 1 d D U P G 1
C19 C 0.4373(8) 0.6769(7) 0.9072(4) 0.138(6) Uani 1 1 d . . . . .
H19A H 0.433999 0.711380 0.928601 0.208 Uiso 1 1 calc R U . . .
H19B H 0.474678 0.624376 0.916081 0.208 Uiso 1 1 calc R U . . .
H19C H 0.380842 0.679071 0.910980 0.208 Uiso 1 1 calc R U . . .
C106 C 0.7012(8) 0.6995(7) 0.3787(5) 0.113(4) Uani 1 1 d . . . . .
C104 C 0.7558(8) 0.5603(6) 0.4113(4) 0.103(3) Uani 1 1 d . . . . .
C79B C 0.6735(13) 0.1459(11) 0.8644(8) 0.072(4) Uani 0.25 1 d D U P D 2
F55A F 0.4239(11) 0.3756(14) 0.7041(6) 0.111(5) Uani 0.43 1 d D U P D 1
C85A C 0.4911(6) 0.4733(6) 0.7383(4) 0.078(2) Uani 0.8 1 d D U P D 1
C17 C 0.4950(7) 0.7186(7) 0.7201(4) 0.127(5) Uani 1 1 d . . . . .
H17A H 0.441782 0.717306 0.719785 0.191 Uiso 1 1 calc R U . . .
H17B H 0.542205 0.672802 0.706708 0.191 Uiso 1 1 calc R U . . .
H17C H 0.500438 0.764526 0.699997 0.191 Uiso 1 1 calc R U . . .
F85A F 0.4931(6) 0.8956(7) 0.5125(5) 0.151(4) Uani 0.75 1 d D U P G 1
C88A C 0.7305(7) 0.4164(6) 0.8555(5) 0.089(3) Uani 0.75 1 d D U P D 1
F38A F 0.5789(9) 0.2820(14) 0.9710(6) 0.141(6) Uani 0.47 1 d D U P D 1
C91A C 0.5411(9) 0.5448(8) 0.5558(6) 0.095(3) Uani 0.67 1 d D U P L 1
C83A C 0.4365(9) 0.3702(9) 0.7495(6) 0.080(4) Uani 0.43 1 d D U P D 1
C76A C 0.4107(9) 0.3581(9) 0.9054(5) 0.093(4) Uani 0.47 1 d D U P D 1
F15A F 0.7566(5) 0.7620(4) 0.8573(6) 0.112(4) Uani 0.66 1 d D . P K 1
F37A F 0.4467(10) 0.3354(11) 1.0052(4) 0.130(5) Uani 0.47 1 d D U P D 1
C89A C 0.6720(6) 0.5209(5) 0.7923(4) 0.078(2) Uani 0.75 1 d D U P D 1
C92A C 0.4563(8) 0.6760(10) 0.5166(5) 0.109(3) Uani 0.67 1 d D U P I 1
C75A C 0.5008(10) 0.3023(10) 0.9646(6) 0.107(5) Uani 0.47 1 d D U P D 1
C96A C 0.5711(9) 0.8745(9) 0.4893(5) 0.130(4) Uani 0.75 1 d D U P G 1
Te3B Te 1.0570(2) 0.0827(2) 0.60975(15) 0.0761(9) Uani 0.47 1 d . . P A 2
F2A F 0.7941(7) 0.6533(6) 0.9759(4) 0.092(3) Uani 0.48 1 d . . P E 1
F8A F 0.8451(10) 0.4811(7) 0.8986(4) 0.091(4) Uani 0.48 1 d . . P M 1
F5A F 1.0325(6) 0.5009(7) 0.9339(5) 0.096(4) Uani 0.48 1 d . . P M 1
F3A F 0.9226(10) 0.6396(8) 0.9579(4) 0.080(3) Uani 0.48 1 d . . P E 1
F9A F 0.7533(9) 0.5947(11) 0.9141(7) 0.089(6) Uani 0.48 1 d . . P M 1
F6A F 1.0074(11) 0.4612(7) 0.8783(5) 0.097(5) Uani 0.48 1 d . . P M 1
F4 F 0.9511(4) 0.4353(3) 0.9595(2) 0.0995(17) Uani 1 1 d . . . . .
F7 F 0.7835(4) 0.5117(3) 0.9695(2) 0.0972(16) Uani 1 1 d . . . . .
F1B F 0.8462(8) 0.5742(8) 1.0094(5) 0.072(3) Uani 0.52 1 d . . P E 2
C61B C 0.7863(14) 0.5750(13) 0.9282(8) 0.065(5) Uani 0.52 1 d . . P M 2
C60B C 0.9438(18) 0.4806(13) 0.9178(11) 0.071(7) Uani 0.52 1 d . . P M 2
F2B F 0.8518(10) 0.6719(6) 0.9616(4) 0.085(3) Uani 0.52 1 d . . P E 2
F8B F 0.7752(8) 0.5634(8) 0.8905(5) 0.073(3) Uani 0.52 1 d . . P M 2
F5B F 1.0208(7) 0.4742(6) 0.8996(6) 0.070(3) Uani 0.52 1 d . . P M 2
F3B F 0.9684(8) 0.5746(7) 0.9640(4) 0.088(3) Uani 0.52 1 d . . P E 2
F9B F 0.7352(5) 0.6398(6) 0.9467(5) 0.093(3) Uani 0.52 1 d . . P M 2
F6B F 0.9221(7) 0.4491(5) 0.8902(4) 0.082(3) Uani 0.52 1 d . . P M 2
F12B F 0.7936(11) 0.8233(8) 0.9492(5) 0.096(5) Uani 0.34 1 d D . P H 2
F11B F 0.9052(10) 0.8376(14) 0.9173(7) 0.079(6) Uani 0.34 1 d D . P H 2
F18B F 0.9264(12) 0.8962(10) 0.8268(8) 0.093(5) Uani 0.34 1 d D . P H 2
F15B F 0.6902(12) 0.8857(12) 0.8845(8) 0.082(4) Uani 0.34 1 d D U P H 2
F13B F 0.7442(9) 0.7646(10) 0.8956(6) 0.080(5) Uani 0.34 1 d D . P H 2
F17B F 0.8996(17) 0.8406(15) 0.7789(9) 0.090(8) Uani 0.34 1 d D . P H 2
C65B C 0.8697(9) 0.8790(8) 0.8178(7) 0.073(3) Uani 0.34 1 d D U P H 2
C64B C 0.7554(9) 0.8240(10) 0.8651(6) 0.081(5) Uani 0.34 1 d D U P H 2
C63B C 0.8297(10) 0.8586(8) 0.9060(6) 0.078(5) Uani 0.34 1 d D U P H 2
F14B F 0.7566(10) 0.8178(9) 0.8195(6) 0.085(4) Uani 0.34 1 d D . P H 2
F98 F 0.8913(3) 0.6011(3) 0.51386(18) 0.0858(14) Uani 1 1 d . . . . .
F93B F 0.7209(16) 0.4917(14) 0.6408(9) 0.066(5) Uani 0.45 1 d . . P G 2
F95B F 0.6942(12) 0.6456(10) 0.6323(6) 0.074(4) Uani 0.45 1 d . . P G 2
F91B F 0.8574(10) 0.4344(9) 0.6215(6) 0.096(5) Uani 0.45 1 d . . P G 2
F96B F 0.8005(12) 0.6661(12) 0.5967(8) 0.091(5) Uani 0.45 1 d . . P G 2
C98 C 0.7952(4) 0.5608(4) 0.5767(2) 0.0504(13) Uani 1 1 d D U . . .
F94B F 0.8088(17) 0.5692(15) 0.6507(11) 0.113(8) Uani 0.45 1 d . . P G 2
F92B F 0.7829(9) 0.4432(7) 0.5725(5) 0.083(4) Uani 0.45 1 d . . P G 2
C99B C 0.7886(14) 0.4848(11) 0.6038(8) 0.059(4) Uani 0.45 1 d D U P G 2
C101 C 0.773(2) 0.6145(12) 0.6158(10) 0.053(7) Uani 0.45 1 d D . P G 2
F83 F 0.5705(5) 0.9321(3) 0.5696(3) 0.129(2) Uani 1 1 d D U . . .
F89 F 0.7274(5) 0.8899(4) 0.5053(3) 0.134(2) Uani 1 1 d D U . . .
F84B F 0.4852(11) 0.9027(10) 0.5504(8) 0.103(6) Uani 0.25 1 d D U P G 2
F90B F 0.724(2) 0.7984(18) 0.5787(11) 0.124(6) Uani 0.25 1 d D U P G 2
F86B F 0.6935(19) 0.8421(18) 0.4477(13) 0.123(8) Uani 0.25 1 d D U P G 2
F85B F 0.5765(18) 0.8817(15) 0.4504(11) 0.103(5) Uani 0.25 1 d D U P G 2
C97B C 0.7153(11) 0.8275(8) 0.5324(9) 0.109(4) Uani 0.25 1 d D U P G 2
C95B C 0.5583(11) 0.8751(10) 0.5611(7) 0.110(4) Uani 0.25 1 d D U P G 2
F87B F 0.5966(16) 0.9540(11) 0.4875(11) 0.090(5) Uani 0.25 1 d D U P G 2
C96B C 0.6231(19) 0.8834(11) 0.4766(8) 0.105(4) Uani 0.25 1 d D U P G 2
F81B F 0.5498(13) 0.5574(16) 0.6082(8) 0.130(6) Uani 0.33 1 d D U P J 2
F80 F 0.4311(3) 0.6460(5) 0.6243(2) 0.117(2) Uani 1 1 d D . . . .
F74B F 0.4873(17) 0.6063(14) 0.4796(10) 0.097(4) Uani 0.33 1 d . U P J 2
F76B F 0.4820(13) 0.7448(15) 0.4812(7) 0.121(7) Uani 0.33 1 d D U P J 2
F79 F 0.5526(3) 0.6485(5) 0.6152(2) 0.1156(19) Uani 1 1 d D U . . .
F78B F 0.3824(10) 0.7269(10) 0.5307(6) 0.073(4) Uani 0.33 1 d D U P J 2
F75B F 0.4333(12) 0.5764(13) 0.5493(8) 0.102(3) Uani 0.33 1 d . U P J 2
F77B F 0.4472(10) 0.7746(11) 0.5502(7) 0.102(4) Uani 0.33 1 d D U P J 2
C93B C 0.5062(9) 0.6304(15) 0.5995(6) 0.102(4) Uani 0.33 1 d D U P J 2
C91B C 0.507(2) 0.579(2) 0.5217(13) 0.102(3) Uani 0.33 1 d D U P J 2
C92B C 0.4611(11) 0.7150(10) 0.5271(7) 0.101(4) Uani 0.33 1 d D U P J 2
F42B F 0.3426(19) 0.403(2) 0.9169(15) 0.096(8) Uani 0.21 1 d D U P D 2
F43B F 0.397(3) 0.445(3) 0.9797(15) 0.118(8) Uani 0.21 1 d . U P N 2
F41B F 0.414(3) 0.285(2) 0.9071(16) 0.096(9) Uani 0.21 1 d D U P D 2
F39B F 0.5463(18) 0.2345(15) 0.9425(11) 0.109(9) Uani 0.21 1 d D U P D 2
F44B F 0.417(3) 0.497(2) 0.9003(16) 0.121(7) Uani 0.21 1 d . U P O 2
F40B F 0.371(3) 0.326(3) 0.9725(16) 0.114(11) Uani 0.21 1 d D U P D 2
F38B F 0.6203(12) 0.299(2) 0.9342(9) 0.088(6) Uani 0.21 1 d D U P D 2
C76B C 0.4087(17) 0.342(2) 0.9271(14) 0.095(5) Uani 0.21 1 d D U P D 2
C77A C 0.4591(12) 0.4453(9) 0.9288(7) 0.112(4) Uani 0.68 1 d D U P D 1
F37B F 0.515(2) 0.332(2) 0.9951(10) 0.132(10) Uani 0.21 1 d D U P D 2
C75B C 0.5415(14) 0.3014(15) 0.9522(9) 0.105(5) Uani 0.21 1 d D U P D 2
F42C F 0.4363(14) 0.4807(11) 0.8684(6) 0.085(5) Uani 0.32 1 d D U P D 3
F39C F 0.4321(15) 0.2707(12) 0.9283(8) 0.101(7) Uani 0.32 1 d D U P D 3
F40C F 0.3664(17) 0.4862(14) 0.9392(8) 0.087(7) Uani 0.32 1 d D U P D 3
F38C F 0.5097(13) 0.2588(12) 0.9779(8) 0.108(7) Uani 0.32 1 d D U P D 3
F45C F 0.5984(16) 0.3399(15) 0.9526(11) 0.124(7) Uani 0.32 1 d D U P D 3
F41C F 0.3545(14) 0.4208(18) 0.8948(11) 0.101(7) Uani 0.32 1 d D U P D 3
F37C F 0.3795(14) 0.3425(13) 0.9886(7) 0.103(8) Uani 0.32 1 d D U P D 3
F44C F 0.5249(10) 0.4612(7) 0.9287(6) 0.101(4) Uani 0.53 1 d D U P D 3
C75C C 0.4498(12) 0.3076(11) 0.9546(7) 0.100(4) Uani 0.32 1 d D U P D 3
C76C C 0.4101(11) 0.4373(11) 0.9058(8) 0.096(4) Uani 0.32 1 d D U P D 3
F43C F 0.4819(15) 0.4071(12) 0.9951(6) 0.111(6) Uani 0.32 1 d D U P D 3
C77C C 0.5220(13) 0.3929(10) 0.9483(6) 0.102(5) Uani 0.32 1 d D U P D 3
C74 C 0.4854(4) 0.3629(4) 0.9192(2) 0.0578(16) Uani 1 1 d D . . . .
F63B F 0.4267(15) 0.5108(15) 0.7552(10) 0.078(6) Uani 0.2 1 d D U P D 2
F62B F 0.526(2) 0.4943(18) 0.6906(12) 0.106(9) Uani 0.2 1 d D U P D 2
F56B F 0.3687(19) 0.413(2) 0.7687(18) 0.080(9) Uani 0.2 1 d D U P D 2
F57B F 0.4704(18) 0.2910(14) 0.8022(11) 0.077(6) Uani 0.2 1 d D U P D 2
F59B F 0.600(3) 0.2532(17) 0.7256(13) 0.113(10) Uani 0.2 1 d D U P D 2
F60B F 0.648(3) 0.349(3) 0.6960(19) 0.087(13) Uani 0.2 1 d D U P D 2
F58B F 0.564(2) 0.3493(18) 0.6644(10) 0.076(7) Uani 0.2 1 d D U P D 2
F61B F 0.4201(15) 0.4662(17) 0.6965(9) 0.093(7) Uani 0.2 1 d D U P D 2
C84B C 0.584(2) 0.3273(16) 0.7080(9) 0.076(5) Uani 0.2 1 d D U P D 2
F55B F 0.441(2) 0.311(2) 0.7363(14) 0.101(7) Uani 0.2 1 d D U P D 2
C85B C 0.4724(15) 0.4656(10) 0.7199(9) 0.077(5) Uani 0.2 1 d D U P D 2
C83B C 0.4471(16) 0.3525(16) 0.7673(11) 0.080(4) Uani 0.2 1 d D U P D 2
C82 C 0.5161(4) 0.3847(4) 0.7444(3) 0.0627(14) Uani 1 1 d D U . . .
C84C C 0.5610(10) 0.3636(10) 0.6919(5) 0.077(4) Uani 0.37 1 d D U P D 3
F60C F 0.6378(12) 0.3626(13) 0.6785(7) 0.089(6) Uani 0.37 1 d D U P D 3
F59C F 0.5613(12) 0.2970(11) 0.6869(8) 0.096(6) Uani 0.37 1 d D U P D 3
F58C F 0.5179(12) 0.4074(10) 0.6588(5) 0.103(5) Uani 0.37 1 d D U P D 3
C83C C 0.4373(12) 0.3668(16) 0.7639(7) 0.082(4) Uani 0.37 1 d D U P D 3
F55C F 0.3927(12) 0.3831(13) 0.7293(9) 0.106(5) Uani 0.37 1 d D U P D 3
F56C F 0.3842(10) 0.4058(11) 0.8035(6) 0.082(5) Uani 0.37 1 d D U P D 3
F54B F 0.803(3) 0.179(2) 0.7404(13) 0.059(8) Uani 0.25 1 d D U P D 2
F53B F 0.8418(19) 0.0675(16) 0.7922(11) 0.071(9) Uani 0.25 1 d D U P D 2
F46B F 0.6018(16) 0.1658(15) 0.8511(10) 0.075(6) Uani 0.25 1 d D U P D 2
F48B F 0.7097(14) 0.0698(9) 0.8717(9) 0.085(5) Uani 0.25 1 d D U P D 2
F49B F 0.8287(19) 0.1176(14) 0.8761(8) 0.095(8) Uani 0.25 1 d D . P D 2
F50B F 0.7588(14) 0.2398(11) 0.8772(6) 0.070(5) Uani 0.25 1 d D . P D 2
F47B F 0.6525(16) 0.1713(11) 0.9078(8) 0.075(6) Uani 0.25 1 d D U P D 2
F52B F 0.7238(13) 0.1133(10) 0.7679(9) 0.073(5) Uani 0.25 1 d D U P D 2
C80B C 0.7878(15) 0.1819(12) 0.8496(10) 0.066(5) Uani 0.25 1 d D U P D 2
C81B C 0.7813(13) 0.1302(12) 0.7768(7) 0.058(4) Uani 0.25 1 d D U P D 2
C79A C 0.6606(11) 0.1456(9) 0.8470(7) 0.066(4) Uani 0.41 1 d D U P D 1
F3 F 0.8306(14) 0.3539(12) 0.8021(9) 0.091(5) Uani 0.25 1 d D U P C 2
C86 C 0.7044(4) 0.4357(3) 0.8060(3) 0.0624(15) Uani 1 1 d D U . . .
F70B F 0.6740(13) 0.5667(9) 0.7592(10) 0.083(6) Uani 0.25 1 d D U P D 2
F71B F 0.5651(9) 0.5383(9) 0.7942(8) 0.078(5) Uani 0.25 1 d D U P D 2
F68B F 0.7224(17) 0.4349(16) 0.8855(9) 0.086(5) Uani 0.25 1 d D U P D 2
F72B F 0.6549(13) 0.4875(10) 0.7299(6) 0.079(5) Uani 0.25 1 d D U P D 2
F67B F 0.7623(15) 0.5098(15) 0.8267(9) 0.095(5) Uani 0.25 1 d D U P D 2
F69B F 0.6327(14) 0.5341(11) 0.8606(8) 0.084(5) Uani 0.25 1 d D U P D 2
F1 F 0.7806(13) 0.3488(10) 0.7441(9) 0.088(5) Uani 0.25 1 d D U P C 2
C87 C 0.7860(5) 0.3953(5) 0.7683(4) 0.091(2) Uani 1 1 d D U . . .
C88B C 0.7059(13) 0.4779(11) 0.8439(7) 0.077(4) Uani 0.25 1 d D U P D 2
C89B C 0.6501(10) 0.5058(10) 0.7744(7) 0.073(4) Uani 0.25 1 d D U P D 2
F30 F 0.9060(3) 0.5319(3) 0.79452(18) 0.0784(12) Uani 1 1 d . . . . .
F29 F 0.8100(3) 0.6464(3) 0.79512(18) 0.0781(12) Uani 1 1 d . . . . .
F28 F 0.8564(4) 0.5894(4) 0.7308(2) 0.108(2) Uani 1 1 d . . . . .
F32A F 1.0636(7) 0.5296(9) 0.7658(6) 0.096(4) Uani 0.62 1 d . U P P 1
F35A F 0.9591(6) 0.7454(7) 0.6985(4) 0.087(3) Uani 0.62 1 d . . P Q 1
F36A F 0.8316(6) 0.7480(7) 0.7226(4) 0.093(3) Uani 0.62 1 d . . P Q 1
F33A F 1.0804(8) 0.6092(8) 0.6996(5) 0.093(3) Uani 0.62 1 d . U P P 1
F34A F 0.9272(8) 0.6746(9) 0.6669(3) 0.108(4) Uani 0.62 1 d . . P Q 1
C71 C 0.8800(5) 0.5993(5) 0.7668(3) 0.0680(19) Uani 1 1 d D . . . .
F31A F 1.0259(8) 0.5276(9) 0.7030(6) 0.121(4) Uani 0.62 1 d . U P P 1
C70 C 0.9486(4) 0.6317(4) 0.7491(2) 0.0604(15) Uani 1 1 d D U . . .
C73A C 0.9143(11) 0.7024(9) 0.7116(5) 0.074(3) Uani 0.62 1 d D U P Q 1
C72A C 1.0316(10) 0.5732(11) 0.7235(7) 0.090(4) Uani 0.62 1 d D U P P 1
F36B F 1.0079(15) 0.7088(11) 0.6931(7) 0.103(5) Uani 0.38 1 d . U P Q 2
F35B F 0.8716(16) 0.7222(11) 0.7037(7) 0.099(6) Uani 0.38 1 d . U P Q 2
F33B F 1.1071(12) 0.5758(12) 0.7160(7) 0.093(6) Uani 0.38 1 d . . P Q 2
F34B F 0.9879(17) 0.6300(13) 0.6642(6) 0.119(5) Uani 0.38 1 d . U P Q 2
F31B F 1.038(2) 0.4959(11) 0.7227(9) 0.135(11) Uani 0.38 1 d . . P Q 2
C73B C 0.947(2) 0.6747(17) 0.6980(7) 0.085(4) Uani 0.38 1 d D U P Q 2
C72B C 1.0323(13) 0.5598(13) 0.7446(11) 0.075(4) Uani 0.38 1 d D U P Q 2
F32B F 1.0531(18) 0.5166(14) 0.7885(7) 0.098(8) Uani 0.38 1 d . . P Q 2
O6B O 0.6936(7) 0.2539(6) 0.8117(3) 0.065(2) Uani 0.7 1 d . U P D 2
O7B O 0.5401(8) 0.3726(8) 0.7862(5) 0.065(3) Uani 0.45 1 d . U P D 2
O5B O 0.5252(9) 0.3529(9) 0.8746(6) 0.065(4) Uani 0.4 1 d . U P D 2
C79C C 0.6728(14) 0.1311(12) 0.8372(8) 0.071(4) Uani 0.34 1 d D U P D 3
F54C F 0.7803(14) 0.2295(12) 0.7395(6) 0.085(5) Uani 0.34 1 d D . P D 3
F53C F 0.8160(10) 0.1059(14) 0.7505(8) 0.102(8) Uani 0.34 1 d D . P D 3
F48A F 0.5924(6) 0.1807(6) 0.8302(4) 0.094(3) Uani 0.75 1 d . U P D 1
F47C F 0.6967(16) 0.0675(10) 0.8168(9) 0.086(6) Uani 0.34 1 d D U P D 3
F49C F 0.8390(9) 0.0660(8) 0.8424(8) 0.071(6) Uani 0.34 1 d D . P D 3
C78 C 0.7293(4) 0.1784(3) 0.8203(2) 0.0580(14) Uani 1 1 d D U . . .
F50C F 0.7839(16) 0.168(2) 0.8853(9) 0.083(9) Uani 0.34 1 d D . P D 3
F46C F 0.6604(13) 0.1148(13) 0.8859(8) 0.101(8) Uani 0.34 1 d D U P D 3
F52C F 0.6947(11) 0.1842(10) 0.7418(7) 0.072(4) Uani 0.34 1 d D . P D 3
C80C C 0.8078(9) 0.1414(9) 0.8418(7) 0.061(4) Uani 0.34 1 d D U P D 3
C81C C 0.7543(11) 0.1740(9) 0.7637(5) 0.063(4) Uani 0.34 1 d D U P D 3
F51 F 0.8641(3) 0.1716(3) 0.8184(2) 0.0941(15) Uani 1 1 d D . . . .
O11B O 0.7384(7) 0.5905(7) 0.5490(5) 0.063(2) Uani 0.5 1 d . U P G 2
O10B O 0.656(2) 0.746(2) 0.5354(15) 0.050(7) Uani 0.25 1 d . . P G 2
O8A O 0.6486(7) 0.4071(7) 0.8032(4) 0.044(2) Uani 0.47 1 d . U P D 1
F110 F 0.5221(3) -0.1067(3) 0.9256(2) 0.0842(13) Uani 1 1 d D . . . .
C108 C 0.4803(4) -0.0347(4) 0.9390(3) 0.0626(17) Uani 1 1 d D . . . .
C110 C 0.4537(5) 0.0982(4) 0.9233(3) 0.0672(19) Uani 1 1 d . . . . .
H110 H 0.464563 0.139589 0.902497 0.081 Uiso 1 1 calc R U . . .
C107 C 0.4222(5) -0.0212(4) 0.9821(3) 0.0659(19) Uani 1 1 d D . . . .
H107 H 0.409878 -0.062310 1.002218 0.079 Uiso 0.27 1 calc R U P R 2
F109 F 0.4100(5) -0.0812(4) 1.0094(3) 0.090(2) Uani 0.73 1 d D . P S 1
C109 C 0.4955(4) 0.0250(5) 0.9095(3) 0.0635(17) Uani 1 1 d D . . . .
H109 H 0.535692 0.015806 0.878935 0.076 Uiso 0.73 1 calc R U P T 1
C111 C 0.3972(5) 0.1105(5) 0.9669(3) 0.071(2) Uani 1 1 d . . . . .
H111 H 0.367876 0.160765 0.976966 0.086 Uiso 1 1 calc R U . . .
C112 C 0.3817(5) 0.0496(6) 0.9971(3) 0.073(2) Uani 1 1 d . . . . .
H112 H 0.342632 0.057982 1.028050 0.088 Uiso 1 1 calc R U . . .
F111 F 0.5491(9) 0.0117(10) 0.8670(4) 0.076(4) Uani 0.27 1 d D . P U 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Te2 P6 2.4438(14) . ?
Te2 C20 2.133(5) . ?
Te1 P1 2.4376(16) . ?
Te1 C1 2.140(6) . ?
Te3A P11 2.456(4) . ?
Te3A C39 2.121(8) . ?
Fe2 P6 2.3347(14) . ?
Fe2 P7 2.3305(16) . ?
Fe2 P10 2.3435(15) . ?
Fe2 P8 2.3920(17) . ?
Fe2 P9 2.3895(17) . ?
Fe2 C29 2.116(5) . ?
Fe2 C31 2.103(5) . ?
Fe2 C33 2.107(6) . ?
Fe2 C30 2.113(5) . ?
Fe2 C32 2.111(6) . ?
Fe1 P1 2.3141(16) . ?
Fe1 P2 2.3398(18) . ?
Fe1 P5 2.3443(17) . ?
Fe1 P3 2.3935(17) . ?
Fe1 P4 2.3757(19) . ?
Fe1 C11 2.110(6) . ?
Fe1 C13 2.062(5) . ?
Fe1 C10 2.110(6) . ?
Fe1 C12 2.105(6) . ?
Fe1 C14 2.082(6) . ?
Fe3 P11 2.3547(19) . ?
Fe3 P15 2.3151(16) . ?
Fe3 P14 2.3916(17) . ?
Fe3 P12 2.336(2) . ?
Fe3 P13 2.3858(19) . ?
Fe3 C48 2.112(5) . ?
Fe3 C52 2.101(5) . ?
Fe3 C49 2.114(6) . ?
Fe3 C50 2.114(6) . ?
Fe3 C51 2.110(6) . ?
P6 P7 2.1250(19) . ?
P6 P10 2.118(2) . ?
Al1 O1 1.721(4) . ?
Al1 O3 1.731(4) . ?
Al1 O4 1.714(4) . ?
Al1 O2 1.727(4) . ?
P7 P8 2.100(2) . ?
P10 P9 2.114(2) . ?
P1 P2 2.123(3) . ?
P1 P5 2.105(3) . ?
P11 P15 2.123(2) . ?
P11 P12 2.119(3) . ?
P11 Te3B 2.438(4) . ?
Al2 O8B 1.741(10) . ?
Al2 O6A 1.67(2) . ?
Al2 O5A 1.717(9) . ?
Al2 O7A 1.722(13) . ?
Al2 O6B 1.739(10) . ?
Al2 O7B 1.686(15) . ?
Al2 O5B 1.727(15) . ?
Al2 O8A 1.684(12) . ?
P8 P9 2.137(3) . ?
Al3 O12 1.720(5) . ?
Al3 O9 1.691(5) . ?
Al3 O10A 1.720(12) . ?
Al3 O11A 1.709(10) . ?
Al3 O11B 1.730(11) . ?
Al3 O10B 1.68(4) . ?
P15 P14 2.112(2) . ?
P2 P3 2.092(3) . ?
P14 P13 2.125(3) . ?
P5 P4 2.123(3) . ?
P3 P4 2.126(3) . ?
P12 P13 2.109(3) . ?
O1 C58 1.340(6) . ?
O3 C66 1.342(6) . ?
F19 C67 1.321(9) . ?
O4 C70 1.332(8) . ?
F26 C69 1.329(10) . ?
O2 C62 1.347(7) . ?
F20 C67 1.349(9) . ?
F21 C67 1.338(8) . ?
O12 C103 1.318(9) . ?
F27 C69 1.358(8) . ?
F93A C99A 1.33(3) . ?
F23 C68 1.374(12) . ?
F24 C68 1.327(10) . ?
O9 C90 1.360(8) . ?
F25 C69 1.335(10) . ?
F100 C104 1.402(14) . ?
F99 C102 1.331(9) . ?
F107 C106 1.339(14) . ?
F22 C68 1.354(10) . ?
F103 C105 1.345(12) . ?
F66A C87 1.380(13) . ?
F10 C63A 1.312(9) . ?
F10 C63B 1.404(13) . ?
C21 C20 1.404(8) . ?
C21 C22 1.396(9) . ?
C21 C26 1.511(9) . ?
O8B C86 1.333(12) . ?
C20 C25 1.400(8) . ?
F1A C59 1.325(18) . ?
F12A C63A 1.336(11) . ?
F11A C63A 1.303(10) . ?
O6A C78 1.35(2) . ?
F105 C105 1.292(12) . ?
C48 C52 1.418(7) . ?
C48 C49 1.434(8) . ?
C48 C53 1.490(8) . ?
O10A C94 1.302(15) . ?
F16 C65A 1.336(11) . ?
F16 C65B 1.342(13) . ?
F95A C100 1.34(3) . ?
C52 C51 1.419(9) . ?
C52 C57 1.515(9) . ?
F101 C104 1.348(13) . ?
F18A C65A 1.364(12) . ?
O5A C74 1.366(11) . ?
C49 C50 1.416(9) . ?
C49 C54 1.498(8) . ?
C29 C33 1.417(9) . ?
C29 C30 1.427(8) . ?
C29 C34 1.475(9) . ?
F91A C99A 1.299(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C6 1.500(9) . ?
C25 C24 1.406(9) . ?
C25 C28 1.509(9) . ?
C6 C1 1.404(9) . ?
C6 C5 1.370(10) . ?
C58 C59 1.546(10) . ?
C58 C61A 1.479(16) . ?
C58 C60A 1.67(4) . ?
C58 C61B 1.68(2) . ?
C58 C60B 1.48(3) . ?
C31 C30 1.420(9) . ?
C31 C32 1.435(10) . ?
C31 C36 1.505(9) . ?
F97 C102 1.309(9) . ?
C50 C51 1.428(9) . ?
C50 C55 1.496(9) . ?
C33 C32 1.427(9) . ?
C33 C38 1.499(9) . ?
C30 C35 1.488(8) . ?
F73 C91A 1.296(17) . ?
F73 C91B 1.39(4) . ?
F54A C81A 1.347(13) . ?
C32 C37 1.495(9) . ?
C51 C56 1.490(8) . ?
C4 C3 1.392(9) . ?
C4 C5 1.392(9) . ?
C4 C8 1.508(10) . ?
F96A C100 1.39(3) . ?
C66 C69 1.544(10) . ?
C66 C67 1.564(9) . ?
C66 C68 1.524(10) . ?
C1 C2 1.404(9) . ?
F82 C95A 1.292(10) . ?
F82 C95B 1.298(18) . ?
F108 C106 1.333(13) . ?
C11 C10 1.390(10) . ?
C11 C12 1.421(10) . ?
C11 C16 1.493(10) . ?
F64 C87 1.317(9) . ?
C42 C41 1.384(9) . ?
C42 C43 1.395(10) . ?
C42 C46 1.506(10) . ?
C24 H24 0.9500 . ?
C24 C23 1.362(11) . ?
O11A C98 1.380(12) . ?
F76A C92A 1.301(13) . ?
O7A C82 1.323(14) . ?
F104 C105 1.406(13) . ?
C13 C12 1.409(11) . ?
C13 C14 1.417(11) . ?
C13 C18 1.518(9) . ?
C10 C14 1.378(10) . ?
C10 C15 1.518(10) . ?
F63A C85A 1.308(11) . ?
F90A C97A 1.334(12) . ?
F53A C81A 1.329(13) . ?
F88 C97A 1.339(11) . ?
F88 C97B 1.349(17) . ?
C3 H3 0.9500 . ?
C3 C2 1.376(10) . ?
C5 H5 0.9500 . ?
C23 C27 1.505(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
F62A C85A 1.335(10) . ?
F94A C100 1.34(2) . ?
F47A C79A 1.334(14) . ?
C62 C65A 1.579(13) . ?
C62 C64A 1.507(11) . ?
C62 C63A 1.503(10) . ?
C62 C65B 1.502(14) . ?
C62 C64B 1.528(15) . ?
C62 C63B 1.595(15) . ?
F81A C93A 1.310(12) . ?
C12 C17 1.488(11) . ?
C41 H41 0.9500 . ?
C41 C40 1.387(10) . ?
F56A C83A 1.390(13) . ?
F70A C89A 1.357(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(10) . ?
F57A C83A 1.413(14) . ?
C14 C19 1.507(11) . ?
F49A C80A 1.332(14) . ?
F102 C104 1.310(12) . ?
C40 C39 1.386(10) . ?
C40 C45 1.512(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.392(9) . ?
C39 Te3B 2.140(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
F50A C80A 1.340(15) . ?
F92A C99A 1.303(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C44 C47 1.515(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
F13A C64A 1.345(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
F14A C64A 1.327(12) . ?
F71A C89A 1.339(11) . ?
C102 F98 1.321(8) . ?
C102 C98 1.523(9) . ?
C2 C7 1.500(9) . ?
F68A C88A 1.338(11) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
F78A C92A 1.315(12) . ?
F46A C79A 1.334(15) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C103 C105 1.550(12) . ?
C103 C106 1.545(15) . ?
C103 C104 1.517(13) . ?
F106 C106 1.363(16) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
F72A C89A 1.350(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
F67A C88A 1.361(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
F84A C95A 1.317(12) . ?
C94 C97A 1.550(11) . ?
C94 C95A 1.518(12) . ?
C94 C96A 1.588(14) . ?
C94 C97B 1.589(17) . ?
C94 C95B 1.555(16) . ?
C94 C96B 1.561(17) . ?
C94 O10B 1.41(4) . ?
F87A C96A 1.288(13) . ?
C59 F2A 1.422(15) . ?
C59 F3A 1.285(13) . ?
C59 F1B 1.291(15) . ?
C59 F2B 1.275(13) . ?
C59 F3B 1.459(15) . ?
F52A C81A 1.341(13) . ?
C90 C93A 1.555(12) . ?
C90 C91A 1.574(13) . ?
C90 C92A 1.509(13) . ?
C90 C93B 1.504(15) . ?
C90 C91B 1.535(16) . ?
C90 C92B 1.590(16) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
F45A C77A 1.53(3) . ?
F17A C65A 1.343(12) . ?
F69A C88A 1.384(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
F42A C76A 1.333(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
F65A C87 1.359(15) . ?
F59A C84A 1.355(13) . ?
C80A C78 1.553(14) . ?
C80A F51 1.41(2) . ?
F74A C91A 1.337(16) . ?
F60A C84A 1.325(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
F75A C91A 1.271(19) . ?
F43A C77A 1.28(3) . ?
C99A C98 1.538(13) . ?
F41A C76A 1.317(14) . ?
C100 C98 1.554(15) . ?
F86A C96A 1.302(13) . ?
F39A C75A 1.357(14) . ?
F77A C92A 1.310(14) . ?
C64A F15A 1.339(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
F44A C77A 1.31(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
F58A C84A 1.320(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
F61A C85A 1.316(10) . ?
C93A F80 1.309(10) . ?
C93A F79 1.274(10) . ?
C97A F89 1.313(12) . ?
C61A F8A 1.33(3) . ?
C61A F9A 1.34(2) . ?
C61A F7 1.263(18) . ?
C81A C78 1.542(13) . ?
C84A C82 1.537(13) . ?
C60A F5A 1.28(4) . ?
C60A F6A 1.38(4) . ?
C60A F4 1.38(4) . ?
F40A C76A 1.325(13) . ?
C95A F83 1.321(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C79B F46B 1.339(16) . ?
C79B F48B 1.331(15) . ?
C79B F47B 1.332(16) . ?
C79B C78 1.568(15) . ?
F55A C83A 1.373(14) . ?
C85A C82 1.566(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
F85A C96A 1.286(13) . ?
C88A C86 1.560(13) . ?
F38A C75A 1.358(14) . ?
C83A C82 1.548(14) . ?
C76A C74 1.570(14) . ?
F37A C75A 1.351(14) . ?
C89A C86 1.504(10) . ?
C75A C74 1.564(16) . ?
F4 C60B 1.33(3) . ?
F7 C61B 1.52(2) . ?
C61B F8B 1.25(3) . ?
C61B F9B 1.31(2) . ?
C60B F5B 1.29(3) . ?
C60B F6B 1.34(3) . ?
F12B C63B 1.404(14) . ?
F11B C63B 1.371(14) . ?
F18B C65B 1.322(13) . ?
F15B C64B 1.344(14) . ?
F13B C64B 1.344(14) . ?
F17B C65B 1.322(15) . ?
C64B F14B 1.339(14) . ?
F93B C99B 1.33(4) . ?
F95B C101 1.27(4) . ?
F91B C99B 1.37(2) . ?
F96B C101 1.26(4) . ?
C98 C99B 1.552(16) . ?
C98 C101 1.549(17) . ?
C98 O11B 1.348(13) . ?
F94B C101 1.31(2) . ?
F92B C99B 1.39(3) . ?
F83 C95B 1.308(15) . ?
F89 C97B 1.361(16) . ?
F84B C95B 1.306(15) . ?
F90B C97B 1.359(16) . ?
F86B C96B 1.310(16) . ?
F85B C96B 1.311(16) . ?
F87B C96B 1.322(16) . ?
F81B C93B 1.302(15) . ?
F80 C93B 1.264(13) . ?
F74B C91B 1.30(4) . ?
F76B C92B 1.335(15) . ?
F79 C93B 1.265(13) . ?
F78B C92B 1.319(15) . ?
F75B C91B 1.35(3) . ?
F77B C92B 1.353(15) . ?
F42B C76B 1.324(17) . ?
F41B C76B 1.319(17) . ?
F39B C75B 1.353(16) . ?
F40B C76B 1.319(17) . ?
F38B C75B 1.348(17) . ?
C76B C74 1.557(17) . ?
C77A C74 1.525(14) . ?
F37B C75B 1.353(16) . ?
C75B C74 1.552(18) . ?
F42C C76C 1.321(16) . ?
F39C C75C 1.335(15) . ?
F40C C76C 1.319(16) . ?
F38C C75C 1.344(15) . ?
F45C C77C 1.344(17) . ?
F41C C76C 1.323(16) . ?
F37C C75C 1.349(15) . ?
F44C C77C 1.345(16) . ?
C75C C74 1.533(16) . ?
C76C C74 1.570(16) . ?
F43C C77C 1.346(16) . ?
C77C C74 1.544(17) . ?
C74 O5B 1.276(17) . ?
F63B C85B 1.318(16) . ?
F62B C85B 1.320(16) . ?
F56B C83B 1.395(16) . ?
F57B C83B 1.387(16) . ?
F59B C84B 1.352(16) . ?
F60B C84B 1.336(16) . ?
F58B C84B 1.343(16) . ?
F61B C85B 1.320(16) . ?
C84B C82 1.546(16) . ?
F55B C83B 1.394(17) . ?
C85B C82 1.541(16) . ?
C83B C82 1.547(16) . ?
C82 C84C 1.535(14) . ?
C82 C83C 1.530(14) . ?
C82 O7B 1.343(17) . ?
C84C F60C 1.321(14) . ?
C84C F59C 1.334(14) . ?
C84C F58C 1.329(14) . ?
C83C F55C 1.374(15) . ?
C83C F56C 1.369(15) . ?
F54B C81B 1.338(15) . ?
F53B C81B 1.336(15) . ?
F49B C80B 1.348(15) . ?
F50B C80B 1.341(15) . ?
F52B C81B 1.331(15) . ?
C80B C78 1.581(15) . ?
C80B F51 1.36(3) . ?
C81B C78 1.536(15) . ?
C79A F48A 1.31(2) . ?
C79A C78 1.564(13) . ?
F3 C87 1.351(16) . ?
C86 C87 1.538(10) . ?
C86 C88B 1.521(16) . ?
C86 C89B 1.581(15) . ?
C86 O8A 1.381(13) . ?
F70B C89B 1.377(14) . ?
F71B C89B 1.368(14) . ?
F68B C88B 1.337(15) . ?
F72B C89B 1.372(15) . ?
F67B C88B 1.337(15) . ?
F69B C88B 1.328(15) . ?
F1 C87 1.310(16) . ?
F30 C71 1.349(10) . ?
F29 C71 1.340(10) . ?
F28 C71 1.319(9) . ?
F32A C72A 1.45(2) . ?
F35A C73A 1.334(19) . ?
F36A C73A 1.35(2) . ?
F33A C72A 1.31(2) . ?
F34A C73A 1.42(2) . ?
C71 C70 1.538(8) . ?
F31A C72A 1.23(2) . ?
C70 C73A 1.570(13) . ?
C70 C72A 1.517(13) . ?
C70 C73B 1.528(15) . ?
C70 C72B 1.545(16) . ?
F36B C73B 1.47(4) . ?
F35B C73B 1.26(4) . ?
F33B C72B 1.48(3) . ?
F34B C73B 1.27(4) . ?
F31B C72B 1.47(4) . ?
C72B F32B 1.42(4) . ?
O6B C78 1.324(12) . ?
C79C F47C 1.328(15) . ?
C79C C78 1.568(14) . ?
C79C F46C 1.339(15) . ?
F54C C81C 1.340(14) . ?
F53C C81C 1.350(14) . ?
F49C C80C 1.322(13) . ?
C78 C80C 1.545(14) . ?
C78 C81C 1.566(14) . ?
F50C C80C 1.339(15) . ?
F52C C81C 1.336(14) . ?
C80C F51 1.333(15) . ?
F110 C108 1.349(7) . ?
C108 C107 1.351(11) . ?
C108 C109 1.361(10) . ?
C110 H110 0.9500 . ?
C110 C109 1.375(11) . ?
C110 C111 1.347(12) . ?
C107 H107 0.9500 . ?
C107 F109 1.323(7) . ?
C107 C112 1.345(12) . ?
C109 H109 0.9500 . ?
C109 F111 1.307(9) . ?
C111 H111 0.9500 . ?
C111 C112 1.390(12) . ?
C112 H112 0.9500 . ?

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
C20 Te2 P6 95.46(14) . . ?
C1 Te1 P1 89.26(15) . . ?
C39 Te3A P11 95.2(2) . . ?
P6 Fe2 P10 53.83(5) . . ?
P6 Fe2 P8 87.15(6) . . ?
P6 Fe2 P9 87.39(6) . . ?
P7 Fe2 P6 54.19(5) . . ?
P7 Fe2 P10 100.02(6) . . ?
P7 Fe2 P8 52.79(6) . . ?
P7 Fe2 P9 94.85(7) . . ?
P10 Fe2 P8 94.56(7) . . ?
P10 Fe2 P9 53.04(6) . . ?
P9 Fe2 P8 53.11(7) . . ?
C29 Fe2 P6 135.03(16) . . ?
C29 Fe2 P7 162.22(17) . . ?
C29 Fe2 P10 96.43(16) . . ?
C29 Fe2 P8 132.59(17) . . ?
C29 Fe2 P9 100.45(17) . . ?
C31 Fe2 P6 139.97(18) . . ?
C31 Fe2 P7 97.54(16) . . ?
C31 Fe2 P10 162.41(16) . . ?
C31 Fe2 P8 96.89(18) . . ?
C31 Fe2 P9 126.44(19) . . ?
C31 Fe2 C29 66.0(2) . . ?
C31 Fe2 C33 66.5(2) . . ?
C31 Fe2 C30 39.4(2) . . ?
C31 Fe2 C32 39.8(3) . . ?
C33 Fe2 P6 107.42(16) . . ?
C33 Fe2 P7 129.49(18) . . ?
C33 Fe2 P10 100.94(18) . . ?
C33 Fe2 P8 163.09(17) . . ?
C33 Fe2 P9 133.97(19) . . ?
C33 Fe2 C29 39.2(2) . . ?
C33 Fe2 C30 66.3(2) . . ?
C33 Fe2 C32 39.5(3) . . ?
C30 Fe2 P6 173.68(17) . . ?
C30 Fe2 P7 129.95(17) . . ?
C30 Fe2 P10 125.34(17) . . ?
C30 Fe2 P8 99.16(17) . . ?
C30 Fe2 P9 96.59(17) . . ?
C30 Fe2 C29 39.4(2) . . ?
C32 Fe2 P6 109.45(17) . . ?
C32 Fe2 P7 97.24(18) . . ?
C32 Fe2 P10 135.5(2) . . ?
C32 Fe2 P8 128.0(2) . . ?
C32 Fe2 P9 162.95(17) . . ?
C32 Fe2 C29 66.0(2) . . ?
C32 Fe2 C30 66.4(2) . . ?
P1 Fe1 P2 54.27(7) . . ?
P1 Fe1 P5 53.71(7) . . ?
P1 Fe1 P3 88.15(6) . . ?
P1 Fe1 P4 87.79(7) . . ?
P2 Fe1 P5 99.36(8) . . ?
P2 Fe1 P3 52.45(7) . . ?
P2 Fe1 P4 93.79(8) . . ?
P5 Fe1 P3 95.07(8) . . ?
P5 Fe1 P4 53.45(7) . . ?
P4 Fe1 P3 52.95(9) . . ?
C11 Fe1 P1 133.4(2) . . ?
C11 Fe1 P2 96.24(18) . . ?
C11 Fe1 P5 162.27(18) . . ?
C11 Fe1 P3 101.12(19) . . ?
C11 Fe1 P4 133.9(2) . . ?
C13 Fe1 P1 110.6(2) . . ?
C13 Fe1 P2 139.0(3) . . ?
C13 Fe1 P5 96.54(17) . . ?
C13 Fe1 P3 161.2(2) . . ?
C13 Fe1 P4 125.6(2) . . ?
C13 Fe1 C11 66.0(2) . . ?
C13 Fe1 C10 65.5(2) . . ?
C13 Fe1 C12 39.5(3) . . ?
C13 Fe1 C14 40.0(3) . . ?
C10 Fe1 P1 171.5(2) . . ?
C10 Fe1 P2 123.1(2) . . ?
C10 Fe1 P5 133.0(2) . . ?
C10 Fe1 P3 95.81(18) . . ?
C10 Fe1 P4 100.6(2) . . ?
C10 Fe1 C11 38.5(3) . . ?
C12 Fe1 P1 106.74(19) . . ?
C12 Fe1 P2 103.4(2) . . ?
C12 Fe1 P5 127.4(2) . . ?
C12 Fe1 P3 136.0(2) . . ?
C12 Fe1 P4 161.9(2) . . ?
C12 Fe1 C11 39.4(3) . . ?
C12 Fe1 C10 65.3(3) . . ?
C14 Fe1 P1 142.8(2) . . ?
C14 Fe1 P2 160.7(2) . . ?
C14 Fe1 P5 99.81(19) . . ?
C14 Fe1 P3 123.2(2) . . ?
C14 Fe1 P4 95.7(2) . . ?
C14 Fe1 C11 65.2(2) . . ?
C14 Fe1 C10 38.4(3) . . ?
C14 Fe1 C12 66.2(3) . . ?
P11 Fe3 P14 87.20(6) . . ?
P11 Fe3 P13 87.29(7) . . ?
P15 Fe3 P11 54.06(6) . . ?
P15 Fe3 P14 53.28(6) . . ?
P15 Fe3 P12 99.93(8) . . ?
P15 Fe3 P13 94.98(7) . . ?
P12 Fe3 P11 53.72(7) . . ?
P12 Fe3 P14 94.37(8) . . ?
P12 Fe3 P13 53.05(8) . . ?
P13 Fe3 P14 52.81(7) . . ?
C48 Fe3 P11 109.88(16) . . ?
C48 Fe3 P15 98.63(15) . . ?
C48 Fe3 P14 129.75(15) . . ?
C48 Fe3 P12 134.28(16) . . ?
C48 Fe3 P13 162.30(17) . . ?
C48 Fe3 C49 39.7(2) . . ?
C48 Fe3 C50 66.4(2) . . ?
C52 Fe3 P11 108.17(19) . . ?
C52 Fe3 P15 131.00(18) . . ?
C52 Fe3 P14 163.25(18) . . ?
C52 Fe3 P12 100.09(17) . . ?
C52 Fe3 P13 132.30(17) . . ?
C52 Fe3 C48 39.3(2) . . ?
C52 Fe3 C49 66.0(2) . . ?
C52 Fe3 C50 66.2(2) . . ?
C52 Fe3 C51 39.4(3) . . ?
C49 Fe3 P11 140.24(17) . . ?
C49 Fe3 P15 98.42(16) . . ?
C49 Fe3 P14 98.04(16) . . ?
C49 Fe3 P12 161.56(16) . . ?
C49 Fe3 P13 126.93(18) . . ?
C49 Fe3 C50 39.1(2) . . ?
C50 Fe3 P11 174.37(17) . . ?
C50 Fe3 P15 129.75(17) . . ?
C50 Fe3 P14 98.43(17) . . ?
C50 Fe3 P12 125.39(19) . . ?
C50 Fe3 P13 96.13(19) . . ?
C51 Fe3 P11 135.6(2) . . ?
C51 Fe3 P15 163.44(18) . . ?
C51 Fe3 P14 130.97(19) . . ?
C51 Fe3 P12 95.73(19) . . ?
C51 Fe3 P13 98.74(18) . . ?
C51 Fe3 C48 66.2(2) . . ?
C51 Fe3 C49 65.8(2) . . ?
C51 Fe3 C50 39.5(2) . . ?
Fe2 P6 Te2 116.14(6) . . ?
P7 P6 Te2 117.74(7) . . ?
P7 P6 Fe2 62.80(5) . . ?
P10 P6 Te2 116.66(7) . . ?
P10 P6 Fe2 63.30(6) . . ?
P10 P6 P7 115.13(8) . . ?
O1 Al1 O3 108.3(2) . . ?
O1 Al1 O2 112.4(2) . . ?
O4 Al1 O1 109.24(19) . . ?
O4 Al1 O3 113.9(2) . . ?
O4 Al1 O2 108.5(2) . . ?
O2 Al1 O3 104.6(2) . . ?
P6 P7 Fe2 63.00(5) . . ?
P8 P7 Fe2 65.11(6) . . ?
P8 P7 P6 100.92(9) . . ?
P6 P10 Fe2 62.87(5) . . ?
P9 P10 Fe2 64.59(6) . . ?
P9 P10 P6 100.94(9) . . ?
Fe1 P1 Te1 123.15(7) . . ?
P2 P1 Te1 116.60(10) . . ?
P2 P1 Fe1 63.48(6) . . ?
P5 P1 Te1 122.54(10) . . ?
P5 P1 Fe1 63.88(6) . . ?
P5 P1 P2 115.30(10) . . ?
Fe3 P11 Te3A 117.01(11) . . ?
Fe3 P11 Te3B 114.47(12) . . ?
P15 P11 Te3A 122.02(11) . . ?
P15 P11 Fe3 62.02(6) . . ?
P15 P11 Te3B 113.84(12) . . ?
P12 P11 Te3A 113.13(11) . . ?
P12 P11 Fe3 62.68(7) . . ?
P12 P11 P15 114.16(10) . . ?
P12 P11 Te3B 119.63(12) . . ?
O6A Al2 O5A 90.2(7) . . ?
O6A Al2 O7A 109.2(10) . . ?
O6A Al2 O8A 112.8(10) . . ?
O5A Al2 O7A 119.9(6) . . ?
O6B Al2 O8B 106.6(6) . . ?
O7B Al2 O8B 113.9(7) . . ?
O7B Al2 O6B 117.2(6) . . ?
O7B Al2 O5B 91.4(7) . . ?
O5B Al2 O8B 103.1(7) . . ?
O5B Al2 O6B 123.8(6) . . ?
O8A Al2 O5A 120.4(6) . . ?
O8A Al2 O7A 103.6(6) . . ?
P7 P8 Fe2 62.10(6) . . ?
P7 P8 P9 110.21(9) . . ?
P9 P8 Fe2 63.39(6) . . ?
O12 Al3 O10A 108.5(6) . . ?
O12 Al3 O11B 106.0(5) . . ?
O9 Al3 O12 109.6(3) . . ?
O9 Al3 O10A 106.9(4) . . ?
O9 Al3 O11A 116.3(4) . . ?
O9 Al3 O11B 101.6(5) . . ?
O11A Al3 O12 113.5(4) . . ?
O11A Al3 O10A 101.2(5) . . ?
O10B Al3 O12 112.9(14) . . ?
O10B Al3 O9 119.0(12) . . ?
O10B Al3 O11B 106.3(10) . . ?
P11 P15 Fe3 63.92(7) . . ?
P14 P15 Fe3 65.21(7) . . ?
P14 P15 P11 101.25(10) . . ?
P10 P9 Fe2 62.36(6) . . ?
P10 P9 P8 109.85(9) . . ?
P8 P9 Fe2 63.51(6) . . ?
P1 P2 Fe1 62.25(6) . . ?
P3 P2 Fe1 65.09(7) . . ?
P3 P2 P1 101.97(12) . . ?
P15 P14 Fe3 61.50(6) . . ?
P15 P14 P13 109.79(10) . . ?
P13 P14 Fe3 63.46(7) . . ?
P1 P5 Fe1 62.41(7) . . ?
P1 P5 P4 100.57(11) . . ?
P4 P5 Fe1 64.03(7) . . ?
P2 P3 Fe1 62.45(6) . . ?
P2 P3 P4 109.40(11) . . ?
P4 P3 Fe1 63.10(7) . . ?
P11 P12 Fe3 63.60(7) . . ?
P13 P12 Fe3 64.69(8) . . ?
P13 P12 P11 101.39(10) . . ?
P5 P4 Fe1 62.52(7) . . ?
P5 P4 P3 110.70(11) . . ?
P3 P4 Fe1 63.96(7) . . ?
P14 P13 Fe3 63.74(7) . . ?
P12 P13 Fe3 62.26(7) . . ?
P12 P13 P14 109.99(11) . . ?
C58 O1 Al1 149.4(4) . . ?
C66 O3 Al1 149.4(4) . . ?
C70 O4 Al1 149.2(4) . . ?
C62 O2 Al1 147.6(4) . . ?
C103 O12 Al3 151.7(5) . . ?
C90 O9 Al3 151.0(5) . . ?
C20 C21 C26 123.1(6) . . ?
C22 C21 C20 117.9(6) . . ?
C22 C21 C26 119.0(6) . . ?
C86 O8B Al2 147.6(8) . . ?
C21 C20 Te2 118.1(4) . . ?
C25 C20 Te2 120.0(4) . . ?
C25 C20 C21 121.8(5) . . ?
C78 O6A Al2 158(2) . . ?
C52 C48 Fe3 69.9(3) . . ?
C52 C48 C49 107.1(5) . . ?
C52 C48 C53 127.2(5) . . ?
C49 C48 Fe3 70.2(3) . . ?
C49 C48 C53 125.5(5) . . ?
C53 C48 Fe3 128.8(4) . . ?
C94 O10A Al3 152.5(11) . . ?
C48 C52 Fe3 70.7(3) . . ?
C48 C52 C51 108.7(5) . . ?
C48 C52 C57 125.7(6) . . ?
C51 C52 Fe3 70.6(3) . . ?
C51 C52 C57 125.4(5) . . ?
C57 C52 Fe3 129.0(4) . . ?
C74 O5A Al2 146.2(7) . . ?
C48 C49 Fe3 70.1(3) . . ?
C48 C49 C54 125.5(6) . . ?
C50 C49 Fe3 70.5(3) . . ?
C50 C49 C48 108.6(5) . . ?
C50 C49 C54 125.7(6) . . ?
C54 C49 Fe3 128.9(4) . . ?
C33 C29 Fe2 70.1(3) . . ?
C33 C29 C30 108.5(5) . . ?
C33 C29 C34 125.2(6) . . ?
C30 C29 Fe2 70.1(3) . . ?
C30 C29 C34 126.1(6) . . ?
C34 C29 Fe2 129.7(5) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.5(6) . . ?
C23 C22 H22 119.2 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
C20 C25 C24 117.2(6) . . ?
C20 C25 C28 123.3(6) . . ?
C24 C25 C28 119.5(6) . . ?
C1 C6 C9 123.2(6) . . ?
C5 C6 C9 119.6(6) . . ?
C5 C6 C1 117.2(6) . . ?
O1 C58 C59 110.7(5) . . ?
O1 C58 C61A 114.5(8) . . ?
O1 C58 C60A 107.5(14) . . ?
O1 C58 C61B 101.1(9) . . ?
O1 C58 C60B 111.4(12) . . ?
C59 C58 C60A 97.9(13) . . ?
C59 C58 C61B 102.8(9) . . ?
C61A C58 C59 115.1(11) . . ?
C61A C58 C60A 109.6(16) . . ?
C60B C58 C59 118.0(12) . . ?
C60B C58 C61B 111.2(13) . . ?
C30 C31 Fe2 70.7(3) . . ?
C30 C31 C32 108.2(5) . . ?
C30 C31 C36 125.8(7) . . ?
C32 C31 Fe2 70.4(3) . . ?
C32 C31 C36 125.8(7) . . ?
C36 C31 Fe2 128.8(4) . . ?
C49 C50 Fe3 70.4(3) . . ?
C49 C50 C51 107.6(5) . . ?
C49 C50 C55 124.8(6) . . ?
C51 C50 Fe3 70.1(4) . . ?
C51 C50 C55 127.5(6) . . ?
C55 C50 Fe3 128.2(5) . . ?
C29 C33 Fe2 70.7(3) . . ?
C29 C33 C32 108.1(5) . . ?
C29 C33 C38 125.4(6) . . ?
C32 C33 Fe2 70.4(3) . . ?
C32 C33 C38 126.2(7) . . ?
C38 C33 Fe2 129.8(4) . . ?
C29 C30 Fe2 70.4(3) . . ?
C29 C30 C35 125.8(6) . . ?
C31 C30 Fe2 69.9(3) . . ?
C31 C30 C29 107.7(5) . . ?
C31 C30 C35 126.4(6) . . ?
C35 C30 Fe2 128.3(4) . . ?
C31 C32 Fe2 69.8(3) . . ?
C31 C32 C37 125.2(7) . . ?
C33 C32 Fe2 70.1(3) . . ?
C33 C32 C31 107.5(5) . . ?
C33 C32 C37 127.2(7) . . ?
C37 C32 Fe2 128.1(4) . . ?
C52 C51 Fe3 70.0(3) . . ?
C52 C51 C50 108.0(5) . . ?
C52 C51 C56 126.2(6) . . ?
C50 C51 Fe3 70.4(3) . . ?
C50 C51 C56 125.7(6) . . ?
C56 C51 Fe3 127.7(5) . . ?
C3 C4 C8 122.3(7) . . ?
C5 C4 C3 116.8(6) . . ?
C5 C4 C8 120.9(6) . . ?
O3 C66 C69 109.6(5) . . ?
O3 C66 C67 111.2(5) . . ?
O3 C66 C68 109.6(5) . . ?
C69 C66 C67 107.6(5) . . ?
C68 C66 C69 109.4(6) . . ?
C68 C66 C67 109.4(6) . . ?
C6 C1 Te1 118.4(5) . . ?
C2 C1 Te1 119.5(4) . . ?
C2 C1 C6 122.2(6) . . ?
C10 C11 Fe1 70.8(4) . . ?
C10 C11 C12 108.0(6) . . ?
C10 C11 C16 127.2(8) . . ?
C12 C11 Fe1 70.1(3) . . ?
C12 C11 C16 124.4(9) . . ?
C16 C11 Fe1 130.5(5) . . ?
C41 C42 C43 116.7(6) . . ?
C41 C42 C46 121.3(7) . . ?
C43 C42 C46 122.0(6) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 C25 122.8(7) . . ?
C23 C24 H24 118.6 . . ?
C98 O11A Al3 151.3(8) . . ?
C82 O7A Al2 154.1(8) . . ?
C12 C13 Fe1 71.9(4) . . ?
C12 C13 C14 108.1(5) . . ?
C12 C13 C18 126.4(9) . . ?
C14 C13 Fe1 70.8(3) . . ?
C14 C13 C18 125.4(9) . . ?
C18 C13 Fe1 126.8(5) . . ?
C11 C10 Fe1 70.8(3) . . ?
C11 C10 C15 125.2(8) . . ?
C14 C10 Fe1 69.7(4) . . ?
C14 C10 C11 109.4(6) . . ?
C14 C10 C15 125.4(9) . . ?
C15 C10 Fe1 128.0(5) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 C4 123.3(6) . . ?
C2 C3 H3 118.3 . . ?
C6 C5 C4 123.4(6) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C22 C23 C27 120.9(7) . . ?
C24 C23 C22 118.7(6) . . ?
C24 C23 C27 120.3(8) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O2 C62 C65A 110.0(6) . . ?
O2 C62 C64A 112.4(6) . . ?
O2 C62 C63A 110.1(6) . . ?
O2 C62 C65B 112.2(8) . . ?
O2 C62 C64B 114.2(8) . . ?
O2 C62 C63B 104.1(7) . . ?
C64A C62 C65A 104.8(8) . . ?
C63A C62 C65A 105.1(6) . . ?
C63A C62 C64A 114.0(7) . . ?
C65B C62 C64B 120.0(9) . . ?
C65B C62 C63B 102.5(10) . . ?
C64B C62 C63B 100.8(10) . . ?
C11 C12 Fe1 70.5(4) . . ?
C11 C12 C17 126.5(9) . . ?
C13 C12 Fe1 68.6(3) . . ?
C13 C12 C11 106.8(6) . . ?
C13 C12 C17 126.5(9) . . ?
C17 C12 Fe1 130.1(6) . . ?
C42 C41 H41 118.6 . . ?
C42 C41 C40 122.7(6) . . ?
C40 C41 H41 118.6 . . ?
C42 C43 H43 118.5 . . ?
C44 C43 C42 123.1(6) . . ?
C44 C43 H43 118.5 . . ?
C13 C14 Fe1 69.2(4) . . ?
C13 C14 C19 124.8(9) . . ?
C10 C14 Fe1 71.9(4) . . ?
C10 C14 C13 107.7(6) . . ?
C10 C14 C19 127.2(9) . . ?
C19 C14 Fe1 128.1(6) . . ?
C41 C40 C45 119.0(7) . . ?
C39 C40 C41 118.4(6) . . ?
C39 C40 C45 122.6(7) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Te3A 123.9(5) . . ?
C40 C39 C44 121.6(6) . . ?
C40 C39 Te3B 114.5(5) . . ?
C44 C39 Te3A 114.3(5) . . ?
C44 C39 Te3B 123.6(5) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C43 C44 C39 117.6(6) . . ?
C43 C44 C47 117.8(6) . . ?
C39 C44 C47 124.5(7) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F99 C102 C98 111.0(6) . . ?
F97 C102 F99 106.0(7) . . ?
F97 C102 F98 108.0(6) . . ?
F97 C102 C98 112.4(7) . . ?
F98 C102 F99 106.9(6) . . ?
F98 C102 C98 112.1(6) . . ?
C1 C2 C7 123.9(6) . . ?
C3 C2 C1 117.0(6) . . ?
C3 C2 C7 119.0(6) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O12 C103 C105 107.5(7) . . ?
O12 C103 C106 110.1(8) . . ?
O12 C103 C104 111.7(6) . . ?
C106 C103 C105 107.5(7) . . ?
C104 C103 C105 109.6(8) . . ?
C104 C103 C106 110.4(9) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O10A C94 C97A 115.5(9) . . ?
O10A C94 C95A 112.9(10) . . ?
O10A C94 C96A 99.2(10) . . ?
C97A C94 C96A 106.5(8) . . ?
C95A C94 C97A 112.1(8) . . ?
C95A C94 C96A 109.4(9) . . ?
C95B C94 C97B 105.4(11) . . ?
C95B C94 C96B 98.6(13) . . ?
C96B C94 C97B 100.6(14) . . ?
O10B C94 C97B 97.6(14) . . ?
O10B C94 C95B 113(2) . . ?
O10B C94 C96B 137.2(19) . . ?
F26 C69 F27 106.4(7) . . ?
F26 C69 F25 109.3(7) . . ?
F26 C69 C66 111.0(6) . . ?
F27 C69 C66 111.2(6) . . ?
F25 C69 F27 109.2(6) . . ?
F25 C69 C66 109.7(7) . . ?
F19 C67 F20 108.6(6) . . ?
F19 C67 F21 109.3(6) . . ?
F19 C67 C66 111.9(6) . . ?
F20 C67 C66 109.2(6) . . ?
F21 C67 F20 105.7(6) . . ?
F21 C67 C66 111.9(6) . . ?
F1A C59 C58 115.1(10) . . ?
F1A C59 F2A 106.1(10) . . ?
F2A C59 C58 102.8(8) . . ?
F3A C59 F1A 111.3(12) . . ?
F3A C59 C58 115.9(8) . . ?
F3A C59 F2A 104.1(11) . . ?
F1B C59 C58 117.6(9) . . ?
F1B C59 F3B 106.6(9) . . ?
F2B C59 C58 116.1(8) . . ?
F2B C59 F1B 111.0(11) . . ?
F2B C59 F3B 103.3(10) . . ?
F3B C59 C58 100.1(8) . . ?
O9 C90 C93A 111.4(6) . . ?
O9 C90 C91A 106.9(7) . . ?
O9 C90 C92A 111.2(8) . . ?
O9 C90 C93B 114.9(7) . . ?
O9 C90 C91B 109.8(13) . . ?
O9 C90 C92B 98.8(9) . . ?
C93A C90 C91A 106.4(9) . . ?
C92A C90 C93A 108.8(8) . . ?
C92A C90 C91A 112.1(10) . . ?
C93B C90 C91B 121.4(17) . . ?
C93B C90 C92B 105.9(13) . . ?
C91B C90 C92B 102.6(18) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F49A C80A F50A 105(2) . . ?
F49A C80A C78 112.0(15) . . ?
F49A C80A F51 114.3(16) . . ?
F50A C80A C78 105.0(18) . . ?
F50A C80A F51 113(2) . . ?
F51 C80A C78 107.0(13) . . ?
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 . . ?
F23 C68 C66 109.7(7) . . ?
F24 C68 F23 109.0(7) . . ?
F24 C68 F22 106.6(7) . . ?
F24 C68 C66 110.7(7) . . ?
F22 C68 F23 109.5(7) . . ?
F22 C68 C66 111.2(7) . . ?
F93A C99A C98 107.9(15) . . ?
F91A C99A F93A 110.0(14) . . ?
F91A C99A F92A 110.9(14) . . ?
F91A C99A C98 109.4(10) . . ?
F92A C99A F93A 107.8(14) . . ?
F92A C99A C98 110.8(11) . . ?
F103 C105 F104 107.6(9) . . ?
F103 C105 C103 111.7(9) . . ?
F105 C105 F103 107.6(8) . . ?
F105 C105 F104 110.3(10) . . ?
F105 C105 C103 112.3(9) . . ?
F104 C105 C103 107.3(8) . . ?
F95A C100 F96A 106.9(16) . . ?
F95A C100 C98 113.7(18) . . ?
F96A C100 C98 110.5(16) . . ?
F94A C100 F95A 105.6(17) . . ?
F94A C100 F96A 104.0(19) . . ?
F94A C100 C98 115.5(16) . . ?
F16 C65A F18A 108.2(10) . . ?
F16 C65A C62 110.6(9) . . ?
F16 C65A F17A 109.0(10) . . ?
F18A C65A C62 110.5(10) . . ?
F17A C65A F18A 104.8(12) . . ?
F17A C65A C62 113.5(10) . . ?
F13A C64A C62 114.0(10) . . ?
F14A C64A C62 107.0(8) . . ?
F14A C64A F13A 110.4(11) . . ?
F14A C64A F15A 106.5(11) . . ?
F15A C64A C62 111.8(9) . . ?
F15A C64A F13A 106.9(10) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
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 . . ?
F10 C63A F12A 99.2(9) . . ?
F10 C63A C62 116.6(8) . . ?
F12A C63A C62 108.1(8) . . ?
F11A C63A F10 108.2(7) . . ?
F11A C63A F12A 109.6(9) . . ?
F11A C63A C62 114.0(8) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F81A C93A C90 112.6(9) . . ?
F80 C93A F81A 103.9(9) . . ?
F80 C93A C90 112.0(8) . . ?
F79 C93A F81A 101.4(9) . . ?
F79 C93A C90 112.5(8) . . ?
F79 C93A F80 113.6(9) . . ?
F90A C97A F88 103.7(10) . . ?
F90A C97A C94 114.0(9) . . ?
F88 C97A C94 108.1(7) . . ?
F89 C97A F90A 109.9(8) . . ?
F89 C97A F88 106.9(9) . . ?
F89 C97A C94 113.5(9) . . ?
F8A C61A C58 110.2(18) . . ?
F8A C61A F9A 107.3(16) . . ?
F9A C61A C58 108.0(13) . . ?
F7 C61A C58 121.5(14) . . ?
F7 C61A F8A 106.9(13) . . ?
F7 C61A F9A 102(2) . . ?
F54A C81A C78 112.0(17) . . ?
F53A C81A F54A 102.4(19) . . ?
F53A C81A F52A 107.8(15) . . ?
F53A C81A C78 114.7(14) . . ?
F52A C81A F54A 111.0(17) . . ?
F52A C81A C78 108.7(13) . . ?
F59A C84A C82 108.5(12) . . ?
F60A C84A F59A 99.3(16) . . ?
F60A C84A C82 114.1(13) . . ?
F58A C84A F59A 110.1(17) . . ?
F58A C84A F60A 110.2(16) . . ?
F58A C84A C82 113.6(13) . . ?
F5A C60A C58 115(2) . . ?
F5A C60A F6A 109(4) . . ?
F5A C60A F4 113(2) . . ?
F6A C60A C58 105(2) . . ?
F6A C60A F4 112(2) . . ?
F4 C60A C58 103(3) . . ?
F82 C95A F84A 102.2(11) . . ?
F82 C95A C94 114.8(9) . . ?
F82 C95A F83 108.1(9) . . ?
F84A C95A C94 107.7(9) . . ?
F84A C95A F83 110.1(11) . . ?
F83 C95A C94 113.4(9) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F107 C106 C103 110.1(10) . . ?
F107 C106 F106 107.2(10) . . ?
F108 C106 F107 113.0(11) . . ?
F108 C106 C103 110.2(9) . . ?
F108 C106 F106 104.9(11) . . ?
F106 C106 C103 111.4(10) . . ?
F100 C104 C103 108.6(9) . . ?
F101 C104 F100 107.4(9) . . ?
F101 C104 C103 111.0(9) . . ?
F102 C104 F100 107.7(10) . . ?
F102 C104 F101 107.7(10) . . ?
F102 C104 C103 114.1(9) . . ?
F46B C79B C78 105.1(18) . . ?
F48B C79B F46B 109(2) . . ?
F48B C79B F47B 106(2) . . ?
F48B C79B C78 111.4(14) . . ?
F47B C79B F46B 107(2) . . ?
F47B C79B C78 118.0(17) . . ?
F63A C85A F62A 108.0(9) . . ?
F63A C85A F61A 107.6(10) . . ?
F63A C85A C82 110.3(8) . . ?
F62A C85A C82 110.3(7) . . ?
F61A C85A F62A 108.0(9) . . ?
F61A C85A C82 112.4(8) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F68A C88A F67A 104.5(9) . . ?
F68A C88A F69A 113.9(12) . . ?
F68A C88A C86 110.7(9) . . ?
F67A C88A F69A 112.1(12) . . ?
F67A C88A C86 110.1(9) . . ?
F69A C88A C86 105.6(9) . . ?
F73 C91A C90 109.2(11) . . ?
F73 C91A F74A 102.5(11) . . ?
F74A C91A C90 111.5(12) . . ?
F75A C91A F73 109.5(14) . . ?
F75A C91A C90 117.2(12) . . ?
F75A C91A F74A 106.0(13) . . ?
F56A C83A F57A 107.1(16) . . ?
F56A C83A C82 105.3(15) . . ?
F57A C83A C82 105.7(10) . . ?
F55A C83A F56A 115.8(15) . . ?
F55A C83A F57A 112.2(16) . . ?
F55A C83A C82 110.0(13) . . ?
F42A C76A C74 107.7(13) . . ?
F41A C76A F42A 107.4(16) . . ?
F41A C76A F40A 108.1(14) . . ?
F41A C76A C74 111.9(12) . . ?
F40A C76A F42A 111.8(15) . . ?
F40A C76A C74 109.9(11) . . ?
F70A C89A C86 112.4(8) . . ?
F71A C89A F70A 104.7(9) . . ?
F71A C89A F72A 109.6(11) . . ?
F71A C89A C86 108.0(7) . . ?
F72A C89A F70A 113.0(9) . . ?
F72A C89A C86 109.0(8) . . ?
F76A C92A F78A 113.2(13) . . ?
F76A C92A C90 110.8(11) . . ?
F76A C92A F77A 100.9(14) . . ?
F78A C92A C90 113.4(11) . . ?
F77A C92A F78A 107.6(15) . . ?
F77A C92A C90 110.0(12) . . ?
F39A C75A F38A 108.0(18) . . ?
F39A C75A C74 112.9(13) . . ?
F38A C75A C74 110.6(13) . . ?
F37A C75A F39A 111.3(17) . . ?
F37A C75A F38A 105.3(15) . . ?
F37A C75A C74 108.5(12) . . ?
F87A C96A C94 112.6(11) . . ?
F87A C96A F86A 111.3(15) . . ?
F86A C96A C94 108.8(11) . . ?
F85A C96A C94 113.5(12) . . ?
F85A C96A F87A 103.1(13) . . ?
F85A C96A F86A 107.4(14) . . ?
C39 Te3B P11 95.2(2) . . ?
F7 C61B C58 96.9(16) . . ?
F8B C61B C58 112.7(13) . . ?
F8B C61B F7 112.1(15) . . ?
F8B C61B F9B 117(3) . . ?
F9B C61B C58 109.3(16) . . ?
F9B C61B F7 106.4(13) . . ?
F4 C60B C58 116(2) . . ?
F4 C60B F6B 107.7(16) . . ?
F5B C60B C58 110.3(17) . . ?
F5B C60B F4 100.6(19) . . ?
F5B C60B F6B 110(2) . . ?
F6B C60B C58 111.0(18) . . ?
F16 C65B C62 115.0(11) . . ?
F18B C65B F16 116.2(13) . . ?
F18B C65B C62 113.1(12) . . ?
F17B C65B F16 95.3(18) . . ?
F17B C65B C62 101.9(15) . . ?
F17B C65B F18B 112.8(17) . . ?
F15B C64B C62 114.8(16) . . ?
F13B C64B C62 113.9(13) . . ?
F13B C64B F15B 103.8(18) . . ?
F14B C64B C62 101.0(11) . . ?
F14B C64B F15B 113.3(16) . . ?
F14B C64B F13B 110.3(17) . . ?
F10 C63B C62 106.0(10) . . ?
F12B C63B F10 113.4(12) . . ?
F12B C63B C62 114.3(12) . . ?
F11B C63B F10 115.5(16) . . ?
F11B C63B C62 111.5(14) . . ?
F11B C63B F12B 96.3(14) . . ?
O11A C98 C102 111.5(7) . . ?
O11A C98 C99A 110.8(8) . . ?
O11A C98 C100 103.6(10) . . ?
C102 C98 C99A 112.7(8) . . ?
C102 C98 C100 106.8(11) . . ?
C102 C98 C99B 107.7(10) . . ?
C102 C98 C101 115.7(15) . . ?
C99A C98 C100 111.0(12) . . ?
C101 C98 C99B 108.0(16) . . ?
O11B C98 C102 107.7(8) . . ?
O11B C98 C99B 106.0(10) . . ?
O11B C98 C101 111.2(11) . . ?
F93B C99B F91B 106.6(17) . . ?
F93B C99B C98 116(2) . . ?
F93B C99B F92B 103.3(19) . . ?
F91B C99B C98 114.7(14) . . ?
F91B C99B F92B 103.6(18) . . ?
F92B C99B C98 111.2(15) . . ?
F95B C101 C98 110.4(19) . . ?
F95B C101 F94B 110(3) . . ?
F96B C101 F95B 109.0(19) . . ?
F96B C101 C98 109(2) . . ?
F96B C101 F94B 113(3) . . ?
F94B C101 C98 105(2) . . ?
F88 C97B C94 105.4(12) . . ?
F88 C97B F89 103.7(15) . . ?
F88 C97B F90B 95.2(18) . . ?
F89 C97B C94 108.5(12) . . ?
F90B C97B C94 111.3(18) . . ?
F90B C97B F89 129(2) . . ?
F82 C95B C94 111.9(14) . . ?
F82 C95B F83 108.5(13) . . ?
F82 C95B F84B 99.9(14) . . ?
F83 C95B C94 111.8(11) . . ?
F84B C95B C94 115.8(16) . . ?
F84B C95B F83 108.1(15) . . ?
F86B C96B C94 96(2) . . ?
F86B C96B F85B 93(3) . . ?
F86B C96B F87B 130(3) . . ?
F85B C96B C94 118(2) . . ?
F85B C96B F87B 110(2) . . ?
F87B C96B C94 110.5(18) . . ?
F81B C93B C90 97.4(15) . . ?
F80 C93B C90 118.2(11) . . ?
F80 C93B F81B 108.3(18) . . ?
F80 C93B F79 117.4(13) . . ?
F79 C93B C90 116.5(11) . . ?
F79 C93B F81B 92.4(19) . . ?
F73 C91B C90 106(2) . . ?
F74B C91B F73 109(2) . . ?
F74B C91B C90 115(3) . . ?
F74B C91B F75B 100(3) . . ?
F75B C91B F73 121(3) . . ?
F75B C91B C90 106(2) . . ?
F76B C92B C90 118.9(18) . . ?
F76B C92B F77B 97.9(14) . . ?
F78B C92B C90 119.3(15) . . ?
F78B C92B F76B 100.7(13) . . ?
F78B C92B F77B 99.4(13) . . ?
F77B C92B C90 116.8(16) . . ?
F42B C76B C74 111(2) . . ?
F41B C76B F42B 107(3) . . ?
F41B C76B F40B 99(4) . . ?
F41B C76B C74 123(3) . . ?
F40B C76B F42B 96(4) . . ?
F40B C76B C74 117(3) . . ?
F43A C77A F45A 112(2) . . ?
F43A C77A F44A 118(2) . . ?
F43A C77A C74 112.5(18) . . ?
F44A C77A F45A 111.5(19) . . ?
F44A C77A C74 105.9(14) . . ?
C74 C77A F45A 94.9(13) . . ?
F39B C75B F37B 130(3) . . ?
F39B C75B C74 103.8(18) . . ?
F38B C75B F39B 105(3) . . ?
F38B C75B F37B 104(3) . . ?
F38B C75B C74 107.6(18) . . ?
F37B C75B C74 104(2) . . ?
F39C C75C F38C 111.3(15) . . ?
F39C C75C F37C 109.1(13) . . ?
F39C C75C C74 108.0(15) . . ?
F38C C75C F37C 108.1(14) . . ?
F38C C75C C74 106.8(14) . . ?
F37C C75C C74 113.6(16) . . ?
F42C C76C F41C 108(2) . . ?
F42C C76C C74 111.7(14) . . ?
F40C C76C F42C 102(2) . . ?
F40C C76C F41C 106(2) . . ?
F40C C76C C74 117.0(17) . . ?
F41C C76C C74 111.8(18) . . ?
F45C C77C F44C 112(2) . . ?
F45C C77C F43C 102(2) . . ?
F45C C77C C74 109.4(17) . . ?
F44C C77C F43C 100.9(17) . . ?
F44C C77C C74 112.8(12) . . ?
F43C C77C C74 119.3(16) . . ?
O5A C74 C76A 105.3(8) . . ?
O5A C74 C75A 103.2(8) . . ?
O5A C74 C77A 119.7(9) . . ?
C75A C74 C76A 104.2(9) . . ?
C77A C74 C76A 108.2(11) . . ?
C77A C74 C75A 114.9(11) . . ?
C75B C74 C76B 105.5(18) . . ?
C75C C74 C76C 108.7(11) . . ?
C75C C74 C77C 107.4(11) . . ?
C77C C74 C76C 102.7(12) . . ?
O5B C74 C76B 105.2(17) . . ?
O5B C74 C75B 108.0(13) . . ?
F59B C84B C82 113(2) . . ?
F60B C84B F59B 117(3) . . ?
F60B C84B F58B 97(3) . . ?
F60B C84B C82 103(3) . . ?
F58B C84B F59B 117(3) . . ?
F58B C84B C82 108(2) . . ?
F63B C85B F62B 108(2) . . ?
F63B C85B F61B 107(2) . . ?
F63B C85B C82 107.1(18) . . ?
F62B C85B C82 113(2) . . ?
F61B C85B F62B 111(3) . . ?
F61B C85B C82 110.9(18) . . ?
F56B C83B C82 108(2) . . ?
F57B C83B F56B 128(3) . . ?
F57B C83B F55B 95(3) . . ?
F57B C83B C82 112(2) . . ?
F55B C83B F56B 97(3) . . ?
F55B C83B C82 114(2) . . ?
O7A C82 C84A 93.1(9) . . ?
O7A C82 C85A 113.6(7) . . ?
O7A C82 C83A 117.8(10) . . ?
C84A C82 C85A 110.9(8) . . ?
C84A C82 C83A 112.3(10) . . ?
C83A C82 C85A 108.5(8) . . ?
C84B C82 C83B 105(2) . . ?
C85B C82 C84B 113.8(15) . . ?
C85B C82 C83B 106.3(15) . . ?
C83C C82 C84C 111.8(11) . . ?
O7B C82 C84B 110.7(13) . . ?
O7B C82 C85B 122.8(12) . . ?
O7B C82 C83B 94.7(14) . . ?
F60C C84C C82 112.3(14) . . ?
F60C C84C F59C 111.8(18) . . ?
F60C C84C F58C 109.9(19) . . ?
F59C C84C C82 109.9(14) . . ?
F58C C84C C82 113.9(13) . . ?
F58C C84C F59C 98.3(17) . . ?
F55C C83C C82 113.1(15) . . ?
F56C C83C C82 111.5(15) . . ?
F56C C83C F55C 108(2) . . ?
F49B C80B C78 118(2) . . ?
F49B C80B F51 86.8(17) . . ?
F50B C80B F49B 107(2) . . ?
F50B C80B C78 119.4(17) . . ?
F50B C80B F51 113.3(19) . . ?
F51 C80B C78 108.0(16) . . ?
F54B C81B C78 105(2) . . ?
F53B C81B F54B 119(3) . . ?
F53B C81B C78 107.7(18) . . ?
F52B C81B F54B 110(3) . . ?
F52B C81B F53B 112(3) . . ?
F52B C81B C78 101.5(16) . . ?
F47A C79A F46A 105.0(15) . . ?
F47A C79A C78 110.8(13) . . ?
F46A C79A C78 110.3(14) . . ?
F48A C79A F47A 107.2(16) . . ?
F48A C79A F46A 110.7(16) . . ?
F48A C79A C78 112.5(13) . . ?
O8B C86 C87 122.0(7) . . ?
O8B C86 C88B 108.7(9) . . ?
O8B C86 C89B 96.6(9) . . ?
C89A C86 C88A 109.6(7) . . ?
C89A C86 C87 109.8(6) . . ?
C87 C86 C88A 105.1(7) . . ?
C87 C86 C89B 103.7(9) . . ?
C88B C86 C87 120.0(9) . . ?
C88B C86 C89B 99.9(11) . . ?
O8A C86 C88A 116.4(7) . . ?
O8A C86 C89A 110.7(7) . . ?
O8A C86 C87 104.8(7) . . ?
F66A C87 C86 110.7(8) . . ?
F64 C87 F66A 113.1(8) . . ?
F64 C87 F65A 101.3(10) . . ?
F64 C87 F3 96.2(12) . . ?
F64 C87 C86 112.6(7) . . ?
F65A C87 F66A 110.5(9) . . ?
F65A C87 C86 108.2(9) . . ?
F3 C87 C86 94.8(13) . . ?
F1 C87 F64 123.5(13) . . ?
F1 C87 F3 109.5(17) . . ?
F1 C87 C86 114.2(10) . . ?
F68B C88B C86 114.7(17) . . ?
F67B C88B C86 112.3(16) . . ?
F67B C88B F68B 106.9(19) . . ?
F69B C88B C86 114.2(16) . . ?
F69B C88B F68B 102(2) . . ?
F69B C88B F67B 106.2(19) . . ?
F70B C89B C86 116.8(15) . . ?
F71B C89B C86 116.8(15) . . ?
F71B C89B F70B 104.7(16) . . ?
F71B C89B F72B 103.2(18) . . ?
F72B C89B C86 113.1(14) . . ?
F72B C89B F70B 100.1(19) . . ?
F30 C71 C70 111.0(6) . . ?
F29 C71 F30 106.1(6) . . ?
F29 C71 C70 111.5(6) . . ?
F28 C71 F30 108.4(6) . . ?
F28 C71 F29 106.1(7) . . ?
F28 C71 C70 113.3(6) . . ?
O4 C70 C71 111.5(5) . . ?
O4 C70 C73A 102.0(8) . . ?
O4 C70 C72A 116.8(10) . . ?
O4 C70 C73B 119.1(13) . . ?
O4 C70 C72B 101.8(12) . . ?
C71 C70 C73A 104.5(8) . . ?
C71 C70 C72B 104.3(12) . . ?
C72A C70 C71 111.1(10) . . ?
C72A C70 C73A 109.9(11) . . ?
C73B C70 C71 111.1(14) . . ?
C73B C70 C72B 107.4(17) . . ?
F35A C73A F36A 109.3(13) . . ?
F35A C73A F34A 102.9(11) . . ?
F35A C73A C70 112.7(13) . . ?
F36A C73A F34A 104.1(14) . . ?
F36A C73A C70 118.1(11) . . ?
F34A C73A C70 108.2(13) . . ?
F32A C72A C70 99.5(12) . . ?
F33A C72A F32A 106.9(18) . . ?
F33A C72A C70 107.8(14) . . ?
F31A C72A F32A 106.0(18) . . ?
F31A C72A F33A 119.0(16) . . ?
F31A C72A C70 115.5(16) . . ?
F36B C73B C70 100.2(18) . . ?
F35B C73B C70 102.1(19) . . ?
F35B C73B F36B 114(3) . . ?
F35B C73B F34B 126(3) . . ?
F34B C73B C70 112(2) . . ?
F34B C73B F36B 100(2) . . ?
F33B C72B C70 113.6(19) . . ?
F31B C72B C70 117(2) . . ?
F31B C72B F33B 105(2) . . ?
F32B C72B C70 118(2) . . ?
F32B C72B F33B 106(2) . . ?
F32B C72B F31B 96(2) . . ?
C78 O6B Al2 150.2(7) . . ?
C82 O7B Al2 157.0(9) . . ?
C74 O5B Al2 158.5(15) . . ?
F47C C79C C78 119.5(17) . . ?
F47C C79C F46C 109(2) . . ?
F46C C79C C78 108.0(16) . . ?
O6A C78 C80A 104.3(14) . . ?
O6A C78 C81A 127.6(11) . . ?
O6A C78 C79A 96.5(12) . . ?
C80A C78 C79A 111.4(13) . . ?
C81A C78 C80A 105.5(11) . . ?
C81A C78 C79A 111.0(10) . . ?
C79B C78 C80B 97.3(16) . . ?
C81B C78 C79B 118.1(13) . . ?
C81B C78 C80B 111.4(13) . . ?
O6B C78 C79B 112.5(9) . . ?
O6B C78 C80B 93.1(10) . . ?
O6B C78 C81B 119.0(11) . . ?
C80C C78 C79C 112.6(12) . . ?
C80C C78 C81C 111.3(10) . . ?
C81C C78 C79C 100.0(11) . . ?
F49C C80C C78 110.0(13) . . ?
F49C C80C F50C 116(2) . . ?
F49C C80C F51 113.4(14) . . ?
F50C C80C C78 106.4(15) . . ?
F51 C80C C78 111.4(11) . . ?
F51 C80C F50C 99(2) . . ?
F54C C81C F53C 108(2) . . ?
F54C C81C C78 110.9(12) . . ?
F53C C81C C78 112.4(13) . . ?
F52C C81C F54C 101.8(16) . . ?
F52C C81C F53C 104.1(15) . . ?
F52C C81C C78 118.4(14) . . ?
C98 O11B Al3 152.8(10) . . ?
C94 O10B Al3 144(3) . . ?
C86 O8A Al2 148.9(9) . . ?
F110 C108 C107 119.8(7) . . ?
F110 C108 C109 121.0(7) . . ?
C107 C108 C109 119.2(7) . . ?
C109 C110 H110 120.5 . . ?
C111 C110 H110 120.5 . . ?
C111 C110 C109 119.0(7) . . ?
C108 C107 H107 119.5 . . ?
F109 C107 C108 116.7(8) . . ?
F109 C107 C112 122.2(8) . . ?
C112 C107 C108 121.0(7) . . ?
C112 C107 H107 119.5 . . ?
C108 C109 C110 121.0(7) . . ?
C108 C109 H109 119.5 . . ?
C110 C109 H109 119.5 . . ?
F111 C109 C108 118.6(10) . . ?
F111 C109 C110 120.3(11) . . ?
C110 C111 H111 120.0 . . ?
C110 C111 C112 120.1(8) . . ?
C112 C111 H111 120.0 . . ?
C107 C112 C111 119.6(8) . . ?
C107 C112 H112 120.2 . . ?
C111 C112 H112 120.2 . . ?

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
Te2 C20 C25 C24 177.1(4) . . . . ?
Te2 C20 C25 C28 -4.3(8) . . . . ?
Te1 C1 C2 C3 177.3(4) . . . . ?
Te1 C1 C2 C7 -2.7(8) . . . . ?
Te3A C39 C44 C43 174.4(5) . . . . ?
Te3A C39 C44 C47 -8.8(9) . . . . ?
Fe2 C29 C33 C32 60.8(4) . . . . ?
Fe2 C29 C33 C38 -125.7(6) . . . . ?
Fe2 C29 C30 C31 -60.3(4) . . . . ?
Fe2 C29 C30 C35 123.7(6) . . . . ?
Fe2 C31 C30 C29 60.6(4) . . . . ?
Fe2 C31 C30 C35 -123.5(6) . . . . ?
Fe2 C31 C32 C33 -60.2(4) . . . . ?
Fe2 C31 C32 C37 123.0(6) . . . . ?
Fe2 C33 C32 C31 60.0(4) . . . . ?
Fe2 C33 C32 C37 -123.2(6) . . . . ?
Fe1 C11 C10 C14 59.2(4) . . . . ?
Fe1 C11 C10 C15 -123.6(6) . . . . ?
Fe1 C11 C12 C13 -59.3(4) . . . . ?
Fe1 C11 C12 C17 126.0(8) . . . . ?
Fe1 C13 C12 C11 60.5(4) . . . . ?
Fe1 C13 C12 C17 -124.8(7) . . . . ?
Fe1 C13 C14 C10 -61.9(4) . . . . ?
Fe1 C13 C14 C19 122.7(7) . . . . ?
Fe1 C10 C14 C13 60.3(4) . . . . ?
Fe1 C10 C14 C19 -124.5(8) . . . . ?
Fe3 C48 C52 C51 60.7(4) . . . . ?
Fe3 C48 C52 C57 -124.7(6) . . . . ?
Fe3 C48 C49 C50 -60.2(4) . . . . ?
Fe3 C48 C49 C54 124.2(6) . . . . ?
Fe3 C52 C51 C50 60.4(4) . . . . ?
Fe3 C52 C51 C56 -122.6(7) . . . . ?
Fe3 C49 C50 C51 -60.5(4) . . . . ?
Fe3 C49 C50 C55 123.5(6) . . . . ?
Fe3 C50 C51 C52 -60.1(4) . . . . ?
Fe3 C50 C51 C56 122.9(7) . . . . ?
Al1 O1 C58 C59 43.3(10) . . . . ?
Al1 O1 C58 C61A 175.5(13) . . . . ?
Al1 O1 C58 C60A -62.6(15) . . . . ?
Al1 O1 C58 C61B 151.7(9) . . . . ?
Al1 O1 C58 C60B -90.1(13) . . . . ?
Al1 O3 C66 C69 117.3(8) . . . . ?
Al1 O3 C66 C67 -1.6(11) . . . . ?
Al1 O3 C66 C68 -122.7(8) . . . . ?
Al1 O4 C70 C71 46.2(12) . . . . ?
Al1 O4 C70 C73A 157.3(9) . . . . ?
Al1 O4 C70 C72A -83.0(12) . . . . ?
Al1 O4 C70 C73B 177.7(16) . . . . ?
Al1 O4 C70 C72B -64.5(15) . . . . ?
Al1 O2 C62 C65A -63.7(10) . . . . ?
Al1 O2 C62 C64A 52.7(12) . . . . ?
Al1 O2 C62 C63A -179.1(6) . . . . ?
Al1 O2 C62 C65B -97.3(10) . . . . ?
Al1 O2 C62 C64B 43.6(13) . . . . ?
Al1 O2 C62 C63B 152.5(8) . . . . ?
Al2 O8B C86 C87 -16(2) . . . . ?
Al2 O8B C86 C88B -162.2(16) . . . . ?
Al2 O8B C86 C89B 94.9(17) . . . . ?
Al2 O6A C78 C80A 167(4) . . . . ?
Al2 O6A C78 C81A 44(5) . . . . ?
Al2 O6A C78 C79A -79(4) . . . . ?
Al2 O5A C74 C76A 71.8(18) . . . . ?
Al2 O5A C74 C75A -179.2(15) . . . . ?
Al2 O5A C74 C77A -50(2) . . . . ?
Al2 O7A C82 C84A 123(2) . . . . ?
Al2 O7A C82 C85A 9(3) . . . . ?
Al2 O7A C82 C83A -119(2) . . . . ?
Al2 O6B C78 C79B -8(3) . . . . ?
Al2 O6B C78 C80B -107(2) . . . . ?
Al2 O6B C78 C81B 137(2) . . . . ?
Al3 O12 C103 C105 -159.0(11) . . . . ?
Al3 O12 C103 C106 84.2(13) . . . . ?
Al3 O12 C103 C104 -38.8(16) . . . . ?
Al3 O9 C90 C93A -3.1(16) . . . . ?
Al3 O9 C90 C91A -118.9(12) . . . . ?
Al3 O9 C90 C92A 118.5(12) . . . . ?
Al3 O9 C90 C93B -27.2(19) . . . . ?
Al3 O9 C90 C91B -168.1(19) . . . . ?
Al3 O9 C90 C92B 85.0(14) . . . . ?
Al3 O10A C94 C97A 2(3) . . . . ?
Al3 O10A C94 C95A -128(2) . . . . ?
Al3 O10A C94 C96A 116(2) . . . . ?
Al3 O11A C98 C102 65.9(18) . . . . ?
Al3 O11A C98 C99A -60(2) . . . . ?
Al3 O11A C98 C100 -179.6(18) . . . . ?
O1 Al1 O3 C66 -166.6(8) . . . . ?
O1 Al1 O4 C70 -27.5(9) . . . . ?
O1 Al1 O2 C62 -79.5(8) . . . . ?
O1 C58 C59 F1A -163.2(9) . . . . ?
O1 C58 C59 F2A 81.9(8) . . . . ?
O1 C58 C59 F3A -30.9(13) . . . . ?
O1 C58 C59 F1B 163.4(9) . . . . ?
O1 C58 C59 F2B 28.5(13) . . . . ?
O1 C58 C59 F3B -81.8(7) . . . . ?
O1 C58 C61A F8A 73.1(14) . . . . ?
O1 C58 C61A F9A -44(2) . . . . ?
O1 C58 C61A F7 -160.8(16) . . . . ?
O1 C58 C60A F5A 75(3) . . . . ?
O1 C58 C60A F6A -45(3) . . . . ?
O1 C58 C60A F4 -162.7(15) . . . . ?
O1 C58 C61B F7 168.9(9) . . . . ?
O1 C58 C61B F8B 51.5(17) . . . . ?
O1 C58 C61B F9B -80.9(16) . . . . ?
O1 C58 C60B F4 163.7(14) . . . . ?
O1 C58 C60B F5B 50(2) . . . . ?
O1 C58 C60B F6B -73(2) . . . . ?
O3 Al1 O1 C58 32.5(8) . . . . ?
O3 Al1 O4 C70 93.7(9) . . . . ?
O3 Al1 O2 C62 163.2(8) . . . . ?
O3 C66 C69 F26 -46.3(8) . . . . ?
O3 C66 C69 F27 -164.5(6) . . . . ?
O3 C66 C69 F25 74.6(7) . . . . ?
O3 C66 C67 F19 78.8(7) . . . . ?
O3 C66 C67 F20 -41.4(8) . . . . ?
O3 C66 C67 F21 -158.1(6) . . . . ?
O3 C66 C68 F23 75.1(7) . . . . ?
O3 C66 C68 F24 -45.3(9) . . . . ?
O3 C66 C68 F22 -163.6(7) . . . . ?
O4 Al1 O1 C58 157.1(7) . . . . ?
O4 Al1 O3 C66 71.7(8) . . . . ?
O4 Al1 O2 C62 41.4(8) . . . . ?
O4 C70 C73A F35A 53.2(14) . . . . ?
O4 C70 C73A F36A -75.9(15) . . . . ?
O4 C70 C73A F34A 166.3(10) . . . . ?
O4 C70 C72A F32A 45.9(15) . . . . ?
O4 C70 C72A F33A -65.4(17) . . . . ?
O4 C70 C72A F31A 158.8(16) . . . . ?
O4 C70 C73B F36B 40(2) . . . . ?
O4 C70 C73B F35B -78(2) . . . . ?
O4 C70 C73B F34B 145(2) . . . . ?
O4 C70 C72B F33B -79(2) . . . . ?
O4 C70 C72B F31B 159(2) . . . . ?
O4 C70 C72B F32B 45(3) . . . . ?
O2 Al1 O1 C58 -82.4(7) . . . . ?
O2 Al1 O3 C66 -46.6(8) . . . . ?
O2 Al1 O4 C70 -150.3(9) . . . . ?
O2 C62 C65A F16 -160.6(7) . . . . ?
O2 C62 C65A F18A -40.9(10) . . . . ?
O2 C62 C65A F17A 76.5(10) . . . . ?
O2 C62 C64A F13A -160.4(10) . . . . ?
O2 C62 C64A F14A 77.2(9) . . . . ?
O2 C62 C64A F15A -39.0(13) . . . . ?
O2 C62 C63A F10 -158.2(7) . . . . ?
O2 C62 C63A F12A -47.6(10) . . . . ?
O2 C62 C63A F11A 74.5(9) . . . . ?
O2 C62 C65B F16 155.8(11) . . . . ?
O2 C62 C65B F18B -67.3(18) . . . . ?
O2 C62 C65B F17B 54.1(15) . . . . ?
O2 C62 C64B F15B 151.2(14) . . . . ?
O2 C62 C64B F13B 31.7(19) . . . . ?
O2 C62 C64B F14B -86.5(12) . . . . ?
O2 C62 C63B F10 163.9(8) . . . . ?
O2 C62 C63B F12B -70.4(13) . . . . ?
O2 C62 C63B F11B 37.5(14) . . . . ?
O12 Al3 O9 C90 -167.5(11) . . . . ?
O12 Al3 O10A C94 -44(2) . . . . ?
O12 Al3 O11A C98 -53.6(18) . . . . ?
O12 Al3 O11B C98 90(2) . . . . ?
O12 Al3 O10B C94 39(4) . . . . ?
O12 C103 C105 F103 -163.1(8) . . . . ?
O12 C103 C105 F105 -42.0(11) . . . . ?
O12 C103 C105 F104 79.3(10) . . . . ?
O12 C103 C106 F107 76.3(10) . . . . ?
O12 C103 C106 F108 -49.0(13) . . . . ?
O12 C103 C106 F106 -165.0(8) . . . . ?
O12 C103 C104 F100 81.8(10) . . . . ?
O12 C103 C104 F101 -36.2(12) . . . . ?
O12 C103 C104 F102 -158.1(10) . . . . ?
F93A C99A C98 O11A -67.8(14) . . . . ?
F93A C99A C98 C102 166.5(11) . . . . ?
F93A C99A C98 C100 46.7(17) . . . . ?
O9 Al3 O12 C103 -8.3(13) . . . . ?
O9 Al3 O10A C94 -162(2) . . . . ?
O9 Al3 O11A C98 75.0(18) . . . . ?
O9 Al3 O11B C98 -156(2) . . . . ?
O9 Al3 O10B C94 -91(4) . . . . ?
O9 C90 C93A F81A 76.6(9) . . . . ?
O9 C90 C93A F80 -166.7(8) . . . . ?
O9 C90 C93A F79 -37.2(12) . . . . ?
O9 C90 C91A F73 -50.0(12) . . . . ?
O9 C90 C91A F74A -162.5(11) . . . . ?
O9 C90 C91A F75A 75.2(15) . . . . ?
O9 C90 C92A F76A 63.7(15) . . . . ?
O9 C90 C92A F78A -167.7(12) . . . . ?
O9 C90 C92A F77A -47.0(13) . . . . ?
O9 C90 C93B F81B -82.8(14) . . . . ?
O9 C90 C93B F80 161.8(15) . . . . ?
O9 C90 C93B F79 14(2) . . . . ?
O9 C90 C91B F73 49(3) . . . . ?
O9 C90 C91B F74B -72(3) . . . . ?
O9 C90 C91B F75B 179(2) . . . . ?
O9 C90 C92B F76B 35.6(16) . . . . ?
O9 C90 C92B F78B 159.1(14) . . . . ?
O9 C90 C92B F77B -81.4(14) . . . . ?
F99 C102 C98 O11A -90.5(9) . . . . ?
F99 C102 C98 C99A 34.8(10) . . . . ?
F99 C102 C98 C100 156.9(11) . . . . ?
F99 C102 C98 C99B 54.0(11) . . . . ?
F99 C102 C98 C101 174.9(12) . . . . ?
F99 C102 C98 O11B -60.0(9) . . . . ?
C21 C20 C25 C24 -1.9(8) . . . . ?
C21 C20 C25 C28 176.8(6) . . . . ?
C21 C22 C23 C24 -2.4(10) . . . . ?
C21 C22 C23 C27 -179.8(6) . . . . ?
O8B Al2 O6B C78 138(2) . . . . ?
O8B Al2 O7B C82 91(3) . . . . ?
O8B Al2 O5B C74 -42(3) . . . . ?
O8B C86 C87 F64 171.8(10) . . . . ?
O8B C86 C87 F3 -89.4(14) . . . . ?
O8B C86 C87 F1 24.5(18) . . . . ?
O8B C86 C88B F68B 58(2) . . . . ?
O8B C86 C88B F67B -179.6(17) . . . . ?
O8B C86 C88B F69B -58.6(17) . . . . ?
O8B C86 C89B F70B 159.9(17) . . . . ?
O8B C86 C89B F71B 35.0(19) . . . . ?
O8B C86 C89B F72B -84.6(15) . . . . ?
C20 C21 C22 C23 -0.4(9) . . . . ?
C20 C25 C24 C23 -1.0(9) . . . . ?
O6A Al2 O5A C74 -175.1(19) . . . . ?
O6A Al2 O7A C82 -165(2) . . . . ?
O6A Al2 O8A C86 -43(2) . . . . ?
C48 C52 C51 Fe3 -60.8(4) . . . . ?
C48 C52 C51 C50 -0.4(7) . . . . ?
C48 C52 C51 C56 176.6(6) . . . . ?
C48 C49 C50 Fe3 60.0(4) . . . . ?
C48 C49 C50 C51 -0.6(6) . . . . ?
C48 C49 C50 C55 -176.5(6) . . . . ?
O10A Al3 O12 C103 -124.7(12) . . . . ?
O10A Al3 O9 C90 -50.2(13) . . . . ?
O10A Al3 O11A C98 -169.6(17) . . . . ?
O10A C94 C97A F90A 69.7(13) . . . . ?
O10A C94 C97A F88 -45.1(13) . . . . ?
O10A C94 C97A F89 -163.4(11) . . . . ?
O10A C94 C95A F82 -29.2(14) . . . . ?
O10A C94 C95A F84A 83.8(11) . . . . ?
O10A C94 C95A F83 -154.1(10) . . . . ?
O10A C94 C96A F87A -162.8(12) . . . . ?
O10A C94 C96A F86A -39.0(15) . . . . ?
O10A C94 C96A F85A 80.5(14) . . . . ?
F95A C100 C98 O11A 46(2) . . . . ?
F95A C100 C98 C102 164.3(15) . . . . ?
F95A C100 C98 C99A -73(2) . . . . ?
C52 C48 C49 Fe3 60.5(4) . . . . ?
C52 C48 C49 C50 0.3(6) . . . . ?
C52 C48 C49 C54 -175.3(6) . . . . ?
O5A Al2 O6A C78 124(4) . . . . ?
O5A Al2 O7A C82 93(2) . . . . ?
O5A Al2 O8A C86 61.3(19) . . . . ?
C49 C48 C52 Fe3 -60.7(4) . . . . ?
C49 C48 C52 C51 0.0(6) . . . . ?
C49 C48 C52 C57 174.6(5) . . . . ?
C49 C50 C51 Fe3 60.7(4) . . . . ?
C49 C50 C51 C52 0.6(7) . . . . ?
C49 C50 C51 C56 -176.4(6) . . . . ?
C29 C33 C32 Fe2 -61.0(4) . . . . ?
C29 C33 C32 C31 -1.0(6) . . . . ?
C29 C33 C32 C37 175.8(6) . . . . ?
F91A C99A C98 O11A 172.5(12) . . . . ?
F91A C99A C98 C102 46.8(15) . . . . ?
F91A C99A C98 C100 -73.0(17) . . . . ?
C22 C21 C20 Te2 -176.5(4) . . . . ?
C22 C21 C20 C25 2.5(8) . . . . ?
C9 C6 C1 Te1 2.4(8) . . . . ?
C9 C6 C1 C2 -177.6(6) . . . . ?
C9 C6 C5 C4 179.3(6) . . . . ?
C25 C24 C23 C22 3.1(10) . . . . ?
C25 C24 C23 C27 -179.4(6) . . . . ?
C6 C1 C2 C3 -2.7(9) . . . . ?
C6 C1 C2 C7 177.2(6) . . . . ?
F97 C102 C98 O11A 151.0(8) . . . . ?
F97 C102 C98 C99A -83.7(10) . . . . ?
F97 C102 C98 C100 38.4(12) . . . . ?
F97 C102 C98 C99B -64.5(11) . . . . ?
F97 C102 C98 C101 56.4(13) . . . . ?
F97 C102 C98 O11B -178.5(8) . . . . ?
C33 C29 C30 Fe2 59.8(4) . . . . ?
C33 C29 C30 C31 -0.5(6) . . . . ?
C33 C29 C30 C35 -176.5(5) . . . . ?
C30 C29 C33 Fe2 -59.8(4) . . . . ?
C30 C29 C33 C32 0.9(6) . . . . ?
C30 C29 C33 C38 174.5(6) . . . . ?
C30 C31 C32 Fe2 60.9(4) . . . . ?
C30 C31 C32 C33 0.7(6) . . . . ?
C30 C31 C32 C37 -176.2(5) . . . . ?
F54A C81A C78 O6A 49(2) . . . . ?
F54A C81A C78 C80A -73.7(17) . . . . ?
F54A C81A C78 C79A 165.5(16) . . . . ?
C32 C31 C30 Fe2 -60.7(4) . . . . ?
C32 C31 C30 C29 -0.1(6) . . . . ?
C32 C31 C30 C35 175.9(5) . . . . ?
C4 C3 C2 C1 1.8(9) . . . . ?
C4 C3 C2 C7 -178.2(6) . . . . ?
F96A C100 C98 O11A -73.6(18) . . . . ?
F96A C100 C98 C102 44.2(18) . . . . ?
F96A C100 C98 C99A 167.4(15) . . . . ?
C1 C6 C5 C4 -0.3(9) . . . . ?
C11 C10 C14 Fe1 -59.9(4) . . . . ?
C11 C10 C14 C13 0.4(7) . . . . ?
C11 C10 C14 C19 175.6(7) . . . . ?
C42 C41 C40 C39 0.3(9) . . . . ?
C42 C41 C40 C45 178.6(6) . . . . ?
C42 C43 C44 C39 0.8(9) . . . . ?
C42 C43 C44 C47 -176.1(6) . . . . ?
O11A Al3 O12 C103 123.7(12) . . . . ?
O11A Al3 O9 C90 62.0(13) . . . . ?
O11A Al3 O10A C94 75(2) . . . . ?
O7A Al2 O6A C78 2(5) . . . . ?
O7A Al2 O5A C74 -62.6(18) . . . . ?
O7A Al2 O8A C86 -161.2(17) . . . . ?
C10 C11 C12 Fe1 60.9(4) . . . . ?
C10 C11 C12 C13 1.7(7) . . . . ?
C10 C11 C12 C17 -173.0(7) . . . . ?
F63A C85A C82 O7A -46.2(11) . . . . ?
F63A C85A C82 C84A -149.5(10) . . . . ?
F63A C85A C82 C83A 86.7(11) . . . . ?
F53A C81A C78 O6A 165(2) . . . . ?
F53A C81A C78 C80A 42.5(18) . . . . ?
F53A C81A C78 C79A -78.3(18) . . . . ?
C3 C4 C5 C6 -0.6(9) . . . . ?
C5 C6 C1 Te1 -178.0(4) . . . . ?
C5 C6 C1 C2 2.1(8) . . . . ?
C5 C4 C3 C2 -0.2(9) . . . . ?
C53 C48 C52 Fe3 124.0(6) . . . . ?
C53 C48 C52 C51 -175.2(5) . . . . ?
C53 C48 C52 C57 -0.7(9) . . . . ?
C53 C48 C49 Fe3 -124.1(5) . . . . ?
C53 C48 C49 C50 175.7(5) . . . . ?
C53 C48 C49 C54 0.0(9) . . . . ?
F62A C85A C82 O7A 73.0(11) . . . . ?
F62A C85A C82 C84A -30.3(12) . . . . ?
F62A C85A C82 C83A -154.1(10) . . . . ?
F94A C100 C98 O11A 168.7(19) . . . . ?
F94A C100 C98 C102 -73(2) . . . . ?
F94A C100 C98 C99A 50(2) . . . . ?
F47A C79A C78 O6A 175.9(19) . . . . ?
F47A C79A C78 C80A -75.9(19) . . . . ?
F47A C79A C78 C81A 41(2) . . . . ?
C12 C11 C10 Fe1 -60.5(4) . . . . ?
C12 C11 C10 C14 -1.3(7) . . . . ?
C12 C11 C10 C15 175.9(6) . . . . ?
C12 C13 C14 Fe1 62.6(4) . . . . ?
C12 C13 C14 C10 0.7(7) . . . . ?
C12 C13 C14 C19 -174.7(7) . . . . ?
C41 C42 C43 C44 -0.9(9) . . . . ?
C41 C40 C39 Te3A -174.4(5) . . . . ?
C41 C40 C39 C44 -0.3(9) . . . . ?
C41 C40 C39 Te3B -174.8(5) . . . . ?
F56A C83A C82 O7A 87.7(15) . . . . ?
F56A C83A C82 C84A -165.9(14) . . . . ?
F56A C83A C82 C85A -43.0(16) . . . . ?
F70A C89A C86 C88A 37.4(10) . . . . ?
F70A C89A C86 C87 -77.6(10) . . . . ?
F70A C89A C86 O8A 167.2(9) . . . . ?
C43 C42 C41 C40 0.3(9) . . . . ?
F57A C83A C82 O7A -25.5(15) . . . . ?
F57A C83A C82 C84A 80.9(13) . . . . ?
F57A C83A C82 C85A -156.2(10) . . . . ?
C14 C13 C12 Fe1 -61.9(4) . . . . ?
C14 C13 C12 C11 -1.4(7) . . . . ?
C14 C13 C12 C17 173.3(7) . . . . ?
F49A C80A C78 O6A 145.5(18) . . . . ?
F49A C80A C78 C81A -78.1(19) . . . . ?
F49A C80A C78 C79A 42(2) . . . . ?
C40 C39 C44 C43 -0.2(9) . . . . ?
C40 C39 C44 C47 176.6(6) . . . . ?
C38 C33 C32 Fe2 125.5(6) . . . . ?
C38 C33 C32 C31 -174.5(6) . . . . ?
C38 C33 C32 C37 2.2(10) . . . . ?
F50A C80A C78 O6A 32(3) . . . . ?
F50A C80A C78 C81A 168(2) . . . . ?
F50A C80A C78 C79A -71(2) . . . . ?
F92A C99A C98 O11A 50.0(15) . . . . ?
F92A C99A C98 C102 -75.7(13) . . . . ?
F92A C99A C98 C100 164.5(14) . . . . ?
C26 C21 C20 Te2 5.0(7) . . . . ?
C26 C21 C20 C25 -176.1(6) . . . . ?
C26 C21 C22 C23 178.3(6) . . . . ?
C54 C49 C50 Fe3 -124.4(6) . . . . ?
C54 C49 C50 C51 175.1(6) . . . . ?
C54 C49 C50 C55 -0.9(10) . . . . ?
F71A C89A C86 C88A -77.6(11) . . . . ?
F71A C89A C86 C87 167.5(10) . . . . ?
F71A C89A C86 O8A 52.3(12) . . . . ?
C102 C98 C99B F93B 170.5(17) . . . . ?
C102 C98 C99B F91B 45(2) . . . . ?
C102 C98 C99B F92B -71.8(16) . . . . ?
C102 C98 C101 F95B 160.7(18) . . . . ?
C102 C98 C101 F96B 41(2) . . . . ?
C102 C98 C101 F94B -81(3) . . . . ?
C102 C98 O11B Al3 -80(2) . . . . ?
F68A C88A C86 C89A 166.4(9) . . . . ?
F68A C88A C86 C87 -75.7(10) . . . . ?
F68A C88A C86 O8A 39.8(13) . . . . ?
C57 C52 C51 Fe3 124.7(6) . . . . ?
C57 C52 C51 C50 -174.9(5) . . . . ?
C57 C52 C51 C56 2.0(10) . . . . ?
F46A C79A C78 O6A -68.3(18) . . . . ?
F46A C79A C78 C80A 39.9(17) . . . . ?
F46A C79A C78 C81A 157.2(13) . . . . ?
C46 C42 C41 C40 179.2(6) . . . . ?
C46 C42 C43 C44 -179.7(6) . . . . ?
F72A C89A C86 C88A 163.5(8) . . . . ?
F72A C89A C86 C87 48.5(10) . . . . ?
F72A C89A C86 O8A -66.7(11) . . . . ?
F67A C88A C86 C89A -78.5(9) . . . . ?
F67A C88A C86 C87 39.4(9) . . . . ?
F67A C88A C86 O8A 154.8(9) . . . . ?
C8 C4 C3 C2 179.2(6) . . . . ?
C8 C4 C5 C6 -179.9(6) . . . . ?
C55 C50 C51 Fe3 -123.4(7) . . . . ?
C55 C50 C51 C52 176.4(6) . . . . ?
C55 C50 C51 C56 -0.6(11) . . . . ?
C34 C29 C33 Fe2 125.2(6) . . . . ?
C34 C29 C33 C32 -174.1(6) . . . . ?
C34 C29 C33 C38 -0.5(10) . . . . ?
C34 C29 C30 Fe2 -125.3(6) . . . . ?
C34 C29 C30 C31 174.4(6) . . . . ?
C34 C29 C30 C35 -1.6(10) . . . . ?
C69 C66 C67 F19 -41.2(7) . . . . ?
C69 C66 C67 F20 -161.4(6) . . . . ?
C69 C66 C67 F21 81.9(7) . . . . ?
C69 C66 C68 F23 -164.8(6) . . . . ?
C69 C66 C68 F24 74.9(8) . . . . ?
C69 C66 C68 F22 -43.4(9) . . . . ?
C67 C66 C69 F26 74.7(7) . . . . ?
C67 C66 C69 F27 -43.5(8) . . . . ?
C67 C66 C69 F25 -164.4(5) . . . . ?
C67 C66 C68 F23 -47.1(8) . . . . ?
C67 C66 C68 F24 -167.4(7) . . . . ?
C67 C66 C68 F22 74.3(9) . . . . ?
C59 C58 C61A F8A -156.9(10) . . . . ?
C59 C58 C61A F9A 86.2(18) . . . . ?
C59 C58 C61A F7 -31(2) . . . . ?
C59 C58 C60A F5A -40(3) . . . . ?
C59 C58 C60A F6A -160(2) . . . . ?
C59 C58 C60A F4 82.6(19) . . . . ?
C59 C58 C61B F7 -76.6(11) . . . . ?
C59 C58 C61B F8B 165.9(15) . . . . ?
C59 C58 C61B F9B 33.5(17) . . . . ?
C59 C58 C60B F4 34(2) . . . . ?
C59 C58 C60B F5B -80(2) . . . . ?
C59 C58 C60B F6B 157.6(14) . . . . ?
F52A C81A C78 O6A -74(2) . . . . ?
F52A C81A C78 C80A 163.2(14) . . . . ?
F52A C81A C78 C79A 42.4(17) . . . . ?
F45A C77A C74 O5A -75.7(15) . . . . ?
F45A C77A C74 C76A 163.8(11) . . . . ?
F45A C77A C74 C75A 47.9(15) . . . . ?
F69A C88A C86 C89A 42.7(10) . . . . ?
F69A C88A C86 C87 160.6(8) . . . . ?
F69A C88A C86 O8A -84.0(11) . . . . ?
C28 C25 C24 C23 -179.7(6) . . . . ?
F42A C76A C74 O5A -86.1(12) . . . . ?
F42A C76A C74 C75A 165.7(12) . . . . ?
F42A C76A C74 C77A 43.0(15) . . . . ?
C36 C31 C30 Fe2 124.4(6) . . . . ?
C36 C31 C30 C29 -175.0(6) . . . . ?
C36 C31 C30 C35 1.0(10) . . . . ?
C36 C31 C32 Fe2 -124.2(6) . . . . ?
C36 C31 C32 C33 175.5(6) . . . . ?
C36 C31 C32 C37 -1.3(9) . . . . ?
F59A C84A C82 O7A 77.6(15) . . . . ?
F59A C84A C82 C85A -165.7(12) . . . . ?
F59A C84A C82 C83A -44.2(16) . . . . ?
F60A C84A C82 O7A -32.1(16) . . . . ?
F60A C84A C82 C85A 84.6(15) . . . . ?
F60A C84A C82 C83A -153.8(14) . . . . ?
C16 C11 C10 Fe1 126.8(7) . . . . ?
C16 C11 C10 C14 -174.0(7) . . . . ?
C16 C11 C10 C15 3.3(11) . . . . ?
C16 C11 C12 Fe1 -126.1(7) . . . . ?
C16 C11 C12 C13 174.6(6) . . . . ?
C16 C11 C12 C17 -0.1(11) . . . . ?
C68 C66 C69 F26 -166.5(6) . . . . ?
C68 C66 C69 F27 75.3(8) . . . . ?
C68 C66 C69 F25 -45.5(7) . . . . ?
C68 C66 C67 F19 -159.9(6) . . . . ?
C68 C66 C67 F20 79.8(7) . . . . ?
C68 C66 C67 F21 -36.8(8) . . . . ?
F43A C77A C74 O5A 168.6(18) . . . . ?
F43A C77A C74 C76A 48(2) . . . . ?
F43A C77A C74 C75A -68(2) . . . . ?
C105 C103 C106 F107 -40.5(12) . . . . ?
C105 C103 C106 F108 -165.8(10) . . . . ?
C105 C103 C106 F106 78.2(11) . . . . ?
C105 C103 C104 F100 -159.3(8) . . . . ?
C105 C103 C104 F101 82.8(10) . . . . ?
C105 C103 C104 F102 -39.1(14) . . . . ?
F41A C76A C74 O5A 31.8(14) . . . . ?
F41A C76A C74 C75A -76.5(14) . . . . ?
F41A C76A C74 C77A 160.9(14) . . . . ?
C65A C62 C64A F13A -41.0(12) . . . . ?
C65A C62 C64A F14A -163.3(8) . . . . ?
C65A C62 C64A F15A 80.4(11) . . . . ?
C65A C62 C63A F10 83.3(9) . . . . ?
C65A C62 C63A F12A -166.0(9) . . . . ?
C65A C62 C63A F11A -43.9(10) . . . . ?
F39A C75A C74 O5A -70.7(15) . . . . ?
F39A C75A C74 C76A 39.2(15) . . . . ?
F39A C75A C74 C77A 157.4(14) . . . . ?
C64A C62 C65A F16 78.3(10) . . . . ?
C64A C62 C65A F18A -161.9(9) . . . . ?
C64A C62 C65A F17A -44.6(11) . . . . ?
C64A C62 C63A F10 -30.9(11) . . . . ?
C64A C62 C63A F12A 79.8(10) . . . . ?
C64A C62 C63A F11A -158.1(8) . . . . ?
C45 C40 C39 Te3A 7.3(9) . . . . ?
C45 C40 C39 C44 -178.6(6) . . . . ?
C45 C40 C39 Te3B 7.0(8) . . . . ?
F44A C77A C74 O5A 38(2) . . . . ?
F44A C77A C74 C76A -82.1(18) . . . . ?
F44A C77A C74 C75A 162.0(16) . . . . ?
C15 C10 C14 Fe1 122.9(7) . . . . ?
C15 C10 C14 C13 -176.8(6) . . . . ?
C15 C10 C14 C19 -1.6(11) . . . . ?
C63A C62 C65A F16 -42.1(10) . . . . ?
C63A C62 C65A F18A 77.6(10) . . . . ?
C63A C62 C65A F17A -165.0(9) . . . . ?
C63A C62 C64A F13A 73.4(13) . . . . ?
C63A C62 C64A F14A -48.9(10) . . . . ?
C63A C62 C64A F15A -165.2(10) . . . . ?
F58A C84A C82 O7A -159.6(17) . . . . ?
F58A C84A C82 C85A -42.9(18) . . . . ?
F58A C84A C82 C83A 78.6(18) . . . . ?
C18 C13 C12 Fe1 122.8(7) . . . . ?
C18 C13 C12 C11 -176.7(6) . . . . ?
C18 C13 C12 C17 -2.0(11) . . . . ?
C18 C13 C14 Fe1 -122.0(6) . . . . ?
C18 C13 C14 C10 176.0(6) . . . . ?
C18 C13 C14 C19 0.7(11) . . . . ?
F61A C85A C82 O7A -166.4(11) . . . . ?
F61A C85A C82 C84A 90.3(12) . . . . ?
F61A C85A C82 C83A -33.4(13) . . . . ?
C93A C90 C91A F73 -169.1(9) . . . . ?
C93A C90 C91A F74A 78.4(13) . . . . ?
C93A C90 C91A F75A -43.9(15) . . . . ?
C93A C90 C92A F76A -173.2(12) . . . . ?
C93A C90 C92A F78A -44.5(16) . . . . ?
C93A C90 C92A F77A 76.1(13) . . . . ?
C97A C94 C95A F82 -161.8(10) . . . . ?
C97A C94 C95A F84A -48.8(11) . . . . ?
C97A C94 C95A F83 73.3(12) . . . . ?
C97A C94 C96A F87A -42.6(13) . . . . ?
C97A C94 C96A F86A 81.2(14) . . . . ?
C97A C94 C96A F85A -159.3(12) . . . . ?
C61A C58 C59 F1A 65.0(14) . . . . ?
C61A C58 C59 F2A -49.9(12) . . . . ?
C61A C58 C59 F3A -162.7(14) . . . . ?
C61A C58 C60A F5A -160(2) . . . . ?
C61A C58 C60A F6A 80(3) . . . . ?
C61A C58 C60A F4 -38(2) . . . . ?
C60A C58 C59 F1A -51.1(17) . . . . ?
C60A C58 C59 F2A -165.9(15) . . . . ?
C60A C58 C59 F3A 81.2(18) . . . . ?
C60A C58 C61A F8A -47.7(19) . . . . ?
C60A C58 C61A F9A -165(2) . . . . ?
C60A C58 C61A F7 78(3) . . . . ?
F40A C76A C74 O5A 151.9(13) . . . . ?
F40A C76A C74 C75A 43.7(15) . . . . ?
F40A C76A C74 C77A -79.0(15) . . . . ?
C95A C94 C97A F90A -159.0(9) . . . . ?
C95A C94 C97A F88 86.2(11) . . . . ?
C95A C94 C97A F89 -32.1(12) . . . . ?
C95A C94 C96A F87A 78.8(12) . . . . ?
C95A C94 C96A F86A -157.3(12) . . . . ?
C95A C94 C96A F85A -37.8(15) . . . . ?
C106 C103 C105 F103 -44.5(12) . . . . ?
C106 C103 C105 F105 76.5(11) . . . . ?
C106 C103 C105 F104 -162.1(9) . . . . ?
C106 C103 C104 F100 -41.1(10) . . . . ?
C106 C103 C104 F101 -159.0(9) . . . . ?
C106 C103 C104 F102 79.1(13) . . . . ?
C104 C103 C105 F103 75.4(11) . . . . ?
C104 C103 C105 F105 -163.5(9) . . . . ?
C104 C103 C105 F104 -42.2(11) . . . . ?
C104 C103 C106 F107 -159.9(9) . . . . ?
C104 C103 C106 F108 74.7(12) . . . . ?
C104 C103 C106 F106 -41.2(11) . . . . ?
F55A C83A C82 O7A -146.8(14) . . . . ?
F55A C83A C82 C84A -40.4(17) . . . . ?
F55A C83A C82 C85A 82.5(15) . . . . ?
C88A C86 C87 F66A 40.0(9) . . . . ?
C88A C86 C87 F64 -87.7(10) . . . . ?
C88A C86 C87 F65A 161.2(8) . . . . ?
C88A C86 O8A Al2 -25(2) . . . . ?
F38A C75A C74 O5A 50.5(16) . . . . ?
F38A C75A C74 C76A 160.3(14) . . . . ?
F38A C75A C74 C77A -81.5(17) . . . . ?
C91A C90 C93A F81A -167.3(8) . . . . ?
C91A C90 C93A F80 -50.6(11) . . . . ?
C91A C90 C93A F79 78.9(11) . . . . ?
C91A C90 C92A F76A -55.8(16) . . . . ?
C91A C90 C92A F78A 72.8(16) . . . . ?
C91A C90 C92A F77A -166.6(12) . . . . ?
F37A C75A C74 O5A 165.5(13) . . . . ?
F37A C75A C74 C76A -84.7(15) . . . . ?
F37A C75A C74 C77A 33.5(18) . . . . ?
C89A C86 C87 F66A 157.9(8) . . . . ?
C89A C86 C87 F64 30.1(12) . . . . ?
C89A C86 C87 F65A -81.0(9) . . . . ?
C89A C86 O8A Al2 -151.5(16) . . . . ?
C92A C90 C93A F81A -46.4(11) . . . . ?
C92A C90 C93A F80 70.3(12) . . . . ?
C92A C90 C93A F79 -160.2(10) . . . . ?
C92A C90 C91A F73 72.1(12) . . . . ?
C92A C90 C91A F74A -40.4(16) . . . . ?
C92A C90 C91A F75A -162.7(13) . . . . ?
C96A C94 C97A F90A -39.3(12) . . . . ?
C96A C94 C97A F88 -154.1(9) . . . . ?
C96A C94 C97A F89 87.6(11) . . . . ?
C96A C94 C95A F82 80.2(12) . . . . ?
C96A C94 C95A F84A -166.7(10) . . . . ?
C96A C94 C95A F83 -44.7(12) . . . . ?
Te3B C39 C44 C43 173.7(5) . . . . ?
Te3B C39 C44 C47 -9.5(9) . . . . ?
C61B C58 C59 F1B 56.1(13) . . . . ?
C61B C58 C59 F2B -78.8(14) . . . . ?
C61B C58 C59 F3B 170.9(9) . . . . ?
C61B C58 C60B F4 -84(2) . . . . ?
C61B C58 C60B F5B 161.8(18) . . . . ?
C61B C58 C60B F6B 39(2) . . . . ?
C60B C58 C59 F1B -66.6(17) . . . . ?
C60B C58 C59 F2B 158.5(16) . . . . ?
C60B C58 C59 F3B 48.2(14) . . . . ?
C60B C58 C61B F7 50.6(17) . . . . ?
C60B C58 C61B F8B -67(2) . . . . ?
C60B C58 C61B F9B 160.7(18) . . . . ?
C65B C62 C64B F15B -71.2(19) . . . . ?
C65B C62 C64B F13B 169.3(16) . . . . ?
C65B C62 C64B F14B 51.1(16) . . . . ?
C65B C62 C63B F10 46.9(12) . . . . ?
C65B C62 C63B F12B 172.6(12) . . . . ?
C65B C62 C63B F11B -79.6(14) . . . . ?
C64B C62 C65B F16 17.4(19) . . . . ?
C64B C62 C65B F18B 154.3(16) . . . . ?
C64B C62 C65B F17B -84.3(16) . . . . ?
C64B C62 C63B F10 -77.5(12) . . . . ?
C64B C62 C63B F12B 48.2(14) . . . . ?
C64B C62 C63B F11B 156.1(14) . . . . ?
C63B C62 C65B F16 -93.1(14) . . . . ?
C63B C62 C65B F18B 43.9(18) . . . . ?
C63B C62 C65B F17B 165.2(15) . . . . ?
C63B C62 C64B F15B 40.2(17) . . . . ?
C63B C62 C64B F13B -79.3(17) . . . . ?
C63B C62 C64B F14B 162.5(11) . . . . ?
F98 C102 C98 O11A 29.0(9) . . . . ?
F98 C102 C98 C99A 154.3(8) . . . . ?
F98 C102 C98 C100 -83.5(11) . . . . ?
F98 C102 C98 C99B 173.5(10) . . . . ?
F98 C102 C98 C101 -65.6(13) . . . . ?
F98 C102 C98 O11B 59.5(9) . . . . ?
C99B C98 C101 F95B -79(2) . . . . ?
C99B C98 C101 F96B 161.5(18) . . . . ?
C99B C98 C101 F94B 40(3) . . . . ?
C99B C98 O11B Al3 165(2) . . . . ?
C101 C98 C99B F93B 45(2) . . . . ?
C101 C98 C99B F91B -80(2) . . . . ?
C101 C98 C99B F92B 162.6(18) . . . . ?
C101 C98 O11B Al3 48(3) . . . . ?
C97B C94 C95B F82 -88.6(13) . . . . ?
C97B C94 C95B F83 33.4(17) . . . . ?
C97B C94 C95B F84B 157.8(15) . . . . ?
C97B C94 C96B F86B 66(2) . . . . ?
C97B C94 C96B F85B 162(2) . . . . ?
C97B C94 C96B F87B -71(2) . . . . ?
C97B C94 O10B Al3 -118(4) . . . . ?
C95B C94 C97B F88 162.2(13) . . . . ?
C95B C94 C97B F89 -87.3(16) . . . . ?
C95B C94 C97B F90B 60(2) . . . . ?
C95B C94 C96B F86B 173(2) . . . . ?
C95B C94 C96B F85B -90(2) . . . . ?
C95B C94 C96B F87B 37(2) . . . . ?
C95B C94 O10B Al3 131(4) . . . . ?
C96B C94 C97B F88 -95.7(14) . . . . ?
C96B C94 C97B F89 14.8(17) . . . . ?
C96B C94 C97B F90B 162.4(19) . . . . ?
C96B C94 C95B F82 167.8(15) . . . . ?
C96B C94 C95B F83 -70.2(18) . . . . ?
C96B C94 C95B F84B 54.2(18) . . . . ?
C96B C94 O10B Al3 -4(6) . . . . ?
C93B C90 C91B F73 -89(2) . . . . ?
C93B C90 C91B F74B 150(2) . . . . ?
C93B C90 C91B F75B 41(4) . . . . ?
C93B C90 C92B F76B 154.8(15) . . . . ?
C93B C90 C92B F78B -81.7(16) . . . . ?
C93B C90 C92B F77B 37.8(16) . . . . ?
C91B C90 C93B F81B 53(2) . . . . ?
C91B C90 C93B F80 -62(3) . . . . ?
C91B C90 C93B F79 150(2) . . . . ?
C91B C90 C92B F76B -77(2) . . . . ?
C91B C90 C92B F78B 46(2) . . . . ?
C91B C90 C92B F77B 165.9(18) . . . . ?
C92B C90 C93B F81B 169.2(14) . . . . ?
C92B C90 C93B F80 54(2) . . . . ?
C92B C90 C93B F79 -94.3(19) . . . . ?
C92B C90 C91B F73 153.5(19) . . . . ?
C92B C90 C91B F74B 33(3) . . . . ?
C92B C90 C91B F75B -76(3) . . . . ?
F42B C76B C74 C75B 156(3) . . . . ?
F42B C76B C74 O5B -90(3) . . . . ?
F41B C76B C74 C75B -76(4) . . . . ?
F41B C76B C74 O5B 38(4) . . . . ?
F39B C75B C74 C76B 47(3) . . . . ?
F39B C75B C74 O5B -65(2) . . . . ?
F40B C76B C74 C75B 46(4) . . . . ?
F40B C76B C74 O5B 160(3) . . . . ?
F38B C75B C74 C76B 158(2) . . . . ?
F38B C75B C74 O5B 46(3) . . . . ?
C76B C74 O5B Al2 -164(3) . . . . ?
F37B C75B C74 C76B -92(3) . . . . ?
F37B C75B C74 O5B 156(2) . . . . ?
C75B C74 O5B Al2 -52(4) . . . . ?
F42C C76C C74 C75C -167.5(17) . . . . ?
F42C C76C C74 C77C 79(2) . . . . ?
F39C C75C C74 C76C 80.8(16) . . . . ?
F39C C75C C74 C77C -168.8(14) . . . . ?
F40C C76C C74 C75C 76(2) . . . . ?
F40C C76C C74 C77C -38(2) . . . . ?
F38C C75C C74 C76C -159.4(15) . . . . ?
F38C C75C C74 C77C -49.0(16) . . . . ?
F45C C77C C74 C75C 80(2) . . . . ?
F45C C77C C74 C76C -165.9(19) . . . . ?
F41C C76C C74 C75C -46(2) . . . . ?
F41C C76C C74 C77C -160(2) . . . . ?
F37C C75C C74 C76C -40.2(18) . . . . ?
F37C C75C C74 C77C 70.1(16) . . . . ?
F44C C77C C74 C75C -155.6(14) . . . . ?
F44C C77C C74 C76C -41.1(17) . . . . ?
F43C C77C C74 C75C -37(2) . . . . ?
F43C C77C C74 C76C 77.1(18) . . . . ?
F63B C85B C82 C84B -170(2) . . . . ?
F63B C85B C82 C83B 74(2) . . . . ?
F63B C85B C82 O7B -32(3) . . . . ?
F62B C85B C82 C84B -52(3) . . . . ?
F62B C85B C82 C83B -167(3) . . . . ?
F62B C85B C82 O7B 86(3) . . . . ?
F56B C83B C82 C84B -136(3) . . . . ?
F56B C83B C82 C85B -15(3) . . . . ?
F56B C83B C82 O7B 111(3) . . . . ?
F57B C83B C82 C84B 77(3) . . . . ?
F57B C83B C82 C85B -162(2) . . . . ?
F57B C83B C82 O7B -36(3) . . . . ?
F59B C84B C82 C85B -158(3) . . . . ?
F59B C84B C82 C83B -42(3) . . . . ?
F59B C84B C82 O7B 59(3) . . . . ?
F60B C84B C82 C85B 75(3) . . . . ?
F60B C84B C82 C83B -169(3) . . . . ?
F60B C84B C82 O7B -68(3) . . . . ?
F58B C84B C82 C85B -27(4) . . . . ?
F58B C84B C82 C83B 89(3) . . . . ?
F58B C84B C82 O7B -170(3) . . . . ?
F61B C85B C82 C84B 73(3) . . . . ?
F61B C85B C82 C83B -42(3) . . . . ?
F61B C85B C82 O7B -149.0(19) . . . . ?
C84B C82 O7B Al2 20(4) . . . . ?
F55B C83B C82 C84B -29(3) . . . . ?
F55B C83B C82 C85B 92(3) . . . . ?
F55B C83B C82 O7B -142(3) . . . . ?
C85B C82 O7B Al2 -119(3) . . . . ?
C83B C82 O7B Al2 128(4) . . . . ?
C84C C82 C83C F55C -39(2) . . . . ?
C84C C82 C83C F56C -161.5(16) . . . . ?
C83C C82 C84C F60C -166.0(18) . . . . ?
C83C C82 C84C F59C -40.9(19) . . . . ?
C83C C82 C84C F58C 68(2) . . . . ?
F54B C81B C78 C79B 164(2) . . . . ?
F54B C81B C78 C80B -85(3) . . . . ?
F54B C81B C78 O6B 21(3) . . . . ?
F53B C81B C78 C79B -68(3) . . . . ?
F53B C81B C78 C80B 43(3) . . . . ?
F53B C81B C78 O6B 149(2) . . . . ?
F46B C79B C78 C80B 157.3(17) . . . . ?
F46B C79B C78 C81B -84(2) . . . . ?
F46B C79B C78 O6B 60.9(19) . . . . ?
F48B C79B C78 C80B -85(2) . . . . ?
F48B C79B C78 C81B 34(3) . . . . ?
F48B C79B C78 O6B 179(2) . . . . ?
F49B C80B C78 C79B 54(3) . . . . ?
F49B C80B C78 C81B -70(3) . . . . ?
F49B C80B C78 O6B 167(2) . . . . ?
F50B C80B C78 C79B -78(2) . . . . ?
F50B C80B C78 C81B 157(2) . . . . ?
F50B C80B C78 O6B 35(2) . . . . ?
F47B C79B C78 C80B 38(2) . . . . ?
F47B C79B C78 C81B 156.9(19) . . . . ?
F47B C79B C78 O6B -59(2) . . . . ?
F52B C81B C78 C79B 49(2) . . . . ?
F52B C81B C78 C80B 160.3(18) . . . . ?
F52B C81B C78 O6B -93.4(19) . . . . ?
C87 C86 C88B F68B -89.1(19) . . . . ?
C87 C86 C88B F67B 33(2) . . . . ?
C87 C86 C88B F69B 154.1(13) . . . . ?
C87 C86 C89B F70B -74.8(18) . . . . ?
C87 C86 C89B F71B 160.2(17) . . . . ?
C87 C86 C89B F72B 40.6(16) . . . . ?
C87 C86 O8A Al2 90.2(18) . . . . ?
C88B C86 C87 F64 -45.3(14) . . . . ?
C88B C86 C87 F3 53.5(15) . . . . ?
C88B C86 C87 F1 167.3(16) . . . . ?
C88B C86 C89B F70B 49.5(19) . . . . ?
C88B C86 C89B F71B -75.4(19) . . . . ?
C88B C86 C89B F72B 165.0(15) . . . . ?
C89B C86 C87 F64 64.9(12) . . . . ?
C89B C86 C87 F3 163.7(13) . . . . ?
C89B C86 C87 F1 -82.4(16) . . . . ?
C89B C86 C88B F68B 158.6(19) . . . . ?
C89B C86 C88B F67B -79(2) . . . . ?
C89B C86 C88B F69B 41.9(17) . . . . ?
F30 C71 C70 O4 -78.7(8) . . . . ?
F30 C71 C70 C73A 171.8(8) . . . . ?
F30 C71 C70 C72A 53.4(12) . . . . ?
F30 C71 C70 C73B 145.9(14) . . . . ?
F30 C71 C70 C72B 30.4(13) . . . . ?
F29 C71 C70 O4 39.4(9) . . . . ?
F29 C71 C70 C73A -70.1(10) . . . . ?
F29 C71 C70 C72A 171.5(10) . . . . ?
F29 C71 C70 C73B -96.0(15) . . . . ?
F29 C71 C70 C72B 148.5(13) . . . . ?
F28 C71 C70 O4 159.0(7) . . . . ?
F28 C71 C70 C73A 49.6(11) . . . . ?
F28 C71 C70 C72A -68.9(12) . . . . ?
F28 C71 C70 C73B 23.6(16) . . . . ?
F28 C71 C70 C72B -91.9(14) . . . . ?
C71 C70 C73A F35A 169.4(12) . . . . ?
C71 C70 C73A F36A 40.3(16) . . . . ?
C71 C70 C73A F34A -77.5(12) . . . . ?
C71 C70 C72A F32A -83.5(14) . . . . ?
C71 C70 C72A F33A 165.2(13) . . . . ?
C71 C70 C72A F31A 29(2) . . . . ?
C71 C70 C73B F36B 171.8(15) . . . . ?
C71 C70 C73B F35B 54(2) . . . . ?
C71 C70 C73B F34B -83(3) . . . . ?
C71 C70 C72B F33B 164.9(18) . . . . ?
C71 C70 C72B F31B 43(2) . . . . ?
C71 C70 C72B F32B -71(3) . . . . ?
C73A C70 C72A F32A 161.3(12) . . . . ?
C73A C70 C72A F33A 50.0(19) . . . . ?
C73A C70 C72A F31A -85.8(19) . . . . ?
C72A C70 C73A F35A -71.3(17) . . . . ?
C72A C70 C73A F36A 159.6(16) . . . . ?
C72A C70 C73A F34A 41.9(16) . . . . ?
C73B C70 C72B F33B 47(3) . . . . ?
C73B C70 C72B F31B -75(3) . . . . ?
C73B C70 C72B F32B 171(3) . . . . ?
C72B C70 C73B F36B -75(2) . . . . ?
C72B C70 C73B F35B 168(2) . . . . ?
C72B C70 C73B F34B 30(3) . . . . ?
O6B Al2 O8B C86 45.5(17) . . . . ?
O6B Al2 O7B C82 -35(4) . . . . ?
O6B Al2 O5B C74 79(4) . . . . ?
O7B Al2 O8B C86 -85.3(16) . . . . ?
O7B Al2 O6B C78 -93(2) . . . . ?
O7B Al2 O5B C74 -157(3) . . . . ?
O5B Al2 O8B C86 177.2(16) . . . . ?
O5B Al2 O6B C78 19(3) . . . . ?
O5B Al2 O7B C82 -164(3) . . . . ?
C79C C78 C80C F49C 38.8(19) . . . . ?
C79C C78 C80C F50C -87(2) . . . . ?
C79C C78 C80C F51 165.4(12) . . . . ?
C79C C78 C81C F54C 160.3(17) . . . . ?
C79C C78 C81C F53C -78.3(18) . . . . ?
C79C C78 C81C F52C 43.2(17) . . . . ?
F48A C79A C78 O6A 55.9(16) . . . . ?
F48A C79A C78 C80A 164.1(13) . . . . ?
F48A C79A C78 C81A -78.6(13) . . . . ?
F47C C79C C78 C80C -77(2) . . . . ?
F47C C79C C78 C81C 41(2) . . . . ?
F46C C79C C78 C80C 48.6(19) . . . . ?
F46C C79C C78 C81C 166.9(16) . . . . ?
C80C C78 C81C F54C -80.4(16) . . . . ?
C80C C78 C81C F53C 40.9(18) . . . . ?
C80C C78 C81C F52C 162.4(14) . . . . ?
C81C C78 C80C F49C -72.6(16) . . . . ?
C81C C78 C80C F50C 161(2) . . . . ?
C81C C78 C80C F51 54.0(15) . . . . ?
F51 C80A C78 O6A -88.6(14) . . . . ?
F51 C80A C78 C81A 47.8(14) . . . . ?
F51 C80A C78 C79A 168.3(10) . . . . ?
F51 C80B C78 C79B 150.2(14) . . . . ?
F51 C80B C78 C81B 26.1(19) . . . . ?
F51 C80B C78 O6B -96.7(13) . . . . ?
O11B Al3 O12 C103 100.7(13) . . . . ?
O11B Al3 O9 C90 80.6(12) . . . . ?
O11B Al3 O10B C94 155(4) . . . . ?
O11B C98 C99B F93B -74(2) . . . . ?
O11B C98 C99B F91B 160.4(18) . . . . ?
O11B C98 C99B F92B 43.3(18) . . . . ?
O11B C98 C101 F95B 37(3) . . . . ?
O11B C98 C101 F96B -83(2) . . . . ?
O11B C98 C101 F94B 155(2) . . . . ?
O10B Al3 O12 C103 -143.4(14) . . . . ?
O10B Al3 O9 C90 -35.5(18) . . . . ?
O10B Al3 O11B C98 -31(3) . . . . ?
O10B C94 C97B F88 45(2) . . . . ?
O10B C94 C97B F89 156(2) . . . . ?
O10B C94 C97B F90B -57(3) . . . . ?
O10B C94 C95B F82 17(2) . . . . ?
O10B C94 C95B F83 138.9(17) . . . . ?
O10B C94 C95B F84B -97(2) . . . . ?
O10B C94 C96B F86B -48(4) . . . . ?
O10B C94 C96B F85B 49(4) . . . . ?
O10B C94 C96B F87B 176(2) . . . . ?
O8A Al2 O6A C78 -113(5) . . . . ?
O8A Al2 O5A C74 68.0(18) . . . . ?
O8A Al2 O7A C82 -44(2) . . . . ?
O8A C86 C87 F66A -83.2(10) . . . . ?
O8A C86 C87 F64 149.1(10) . . . . ?
O8A C86 C87 F65A 38.0(10) . . . . ?
F110 C108 C107 F109 0.2(9) . . . . ?
F110 C108 C107 C112 177.8(6) . . . . ?
F110 C108 C109 C110 -179.2(6) . . . . ?
F110 C108 C109 F111 2.8(12) . . . . ?
C108 C107 C112 C111 2.5(10) . . . . ?
C110 C111 C112 C107 -1.2(10) . . . . ?
C107 C108 C109 C110 0.9(10) . . . . ?
C107 C108 C109 F111 -177.1(10) . . . . ?
F109 C107 C112 C111 179.9(6) . . . . ?
C109 C108 C107 F109 -179.9(6) . . . . ?
C109 C108 C107 C112 -2.3(10) . . . . ?
C109 C110 C111 C112 -0.1(10) . . . . ?
C111 C110 C109 C108 0.3(10) . . . . ?
C111 C110 C109 F111 178.3(10) . . . . ?

_smtbx_masks_special_details     ?
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 0.367 -0.042 0.340 329.3 105.9 '2 C6H4F2'
2 0.290 0.550 0.647 18.0 0.8 ?
3 0.633 0.042 0.660 329.3 108.8 '2 C6H4F2'
4 0.710 0.450 0.353 18.0 0.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
