# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_as14
_database_code_depnum_ccdc_archive 'CCDC 2242844'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2022-11-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H44 Cr Fe P5, B C24 F20, 0.5(C6 H4 F2)'
_chemical_formula_sum            'C54 H46 B Cr F21 Fe P5'
_chemical_formula_weight         1367.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         C54H46BF21P5CrFe
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'
Cr Cr -0.1635 2.4439 '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'

_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                   15.7984(2)
_cell_length_b                   19.8256(2)
_cell_length_c                   18.1573(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.2570(10)
_cell_angle_gamma                90
_cell_volume                     5511.94(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27730
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      66.5400
_cell_measurement_theta_min      3.9640
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.205
_exptl_absorpt_coefficient_mu    6.102
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.156
_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 brown'
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2756
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 1 0.0566
-6 -9 -3 0.1145
1 2 0 0.0894
0 2 -1 0.0662
0 -1 0 0.0171
0 1 0 0.0267
2 -1 2 0.1494
-2 12 -2 0.0531
0 -2 -1 0.0604
2 -2 -1 0.1307
9 -6 -2 0.1347
8 -7 -3 0.1277
-9 3 -3 0.1424
0 7 10 0.0848
10 1 -2 0.1439
-9 -1 -2 0.1396
-1 0 -11 0.1124
0 0 1 0.0943

_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
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
-0.0028 -1.9989 0.9997 -0.0476 -0.1611 0.0595
-6.3838 -8.6070 -2.8371 -0.1566 -0.6526 -0.7413
1.0015 2.0004 0.0004 0.0469 0.1555 0.0890
0.0028 1.9989 -0.9997 0.0476 0.1611 -0.0595
-0.0010 -1.0004 -0.0003 0.0050 -0.0775 -0.0030
0.0010 1.0004 0.0003 -0.0050 0.0775 0.0030
1.9964 -0.9974 1.9999 0.0035 -0.0887 0.2940
-1.9853 12.0015 -1.9970 -0.0585 0.9413 -0.2605
-0.0012 -2.0026 -1.0007 0.0676 -0.1489 -0.0717
1.9978 -2.0032 -1.0009 0.1814 -0.1479 0.0942
8.8308 -6.4800 -1.7274 0.6346 -0.4866 0.6004
8.4937 -7.1720 -3.0339 0.6941 -0.5323 0.4846
-8.5260 2.7590 -3.4417 -0.3009 0.2307 -0.9253
0.0663 6.6442 9.7652 -0.5919 0.4540 0.6660
10.1699 1.4228 -2.1536 0.6955 0.1291 0.7068
-9.2531 -1.0575 -2.2135 -0.3938 -0.0731 -0.9163
-1.2762 0.4597 -10.9675 0.5565 0.1033 -0.8244
-0.0008 0.0018 1.0002 -0.0576 -0.0061 0.0656

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57435
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.730
_diffrn_reflns_theta_max         66.730
_diffrn_reflns_theta_min         3.647
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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 -63.00   1.00    4.00    --  -43.23 128.00 -49.00   25
  2  ω    -95.00 -70.00   1.00    4.00    --  -43.23 141.00 122.00   25
  3  ω     68.00 114.00   1.00    4.00    --   43.23 141.00 122.00   46
  4  ω     56.00  84.00   1.00    4.00    --   43.23-141.00  65.00   28
  5  ω     24.00  49.00   1.00    4.00    --   43.23-128.00-123.00   25
  6  ω     32.00  58.00   1.00   16.00    --   86.50-141.00  65.00   26
  7  ω     92.00 117.00   1.00   16.00    --   86.50 128.00 -49.00   25
  8  ω   -104.00 -79.00   1.00   16.00    --  -90.00 141.00 122.00   25
  9  ω   -148.00-122.00   1.00   16.00    --  -90.00-141.00  65.00   26
 10  ω    -70.00 -44.00   1.00   16.00    --  -90.00 128.00 -49.00   26
 11  ω    -71.00 -38.00   1.00    4.00    --  -43.23 125.00 120.00   33
 12  ω    -59.00 -19.00   1.00    4.00    --  -43.23 -57.00  60.00   40
 13  ω   -103.00 -78.00   1.00    4.00    --  -43.23 -57.00  60.00   25
 14  ω     19.00 113.00   1.00    4.00    --   43.23  57.00 150.00   94
 15  ω   -110.00 -59.00   1.00   16.00    --  -90.00 125.00 150.00   51
 16  ω   -117.00 -91.00   1.00   16.00    --  -90.00 -30.00  30.00   26
 17  ω   -135.00-109.00   1.00   16.00    --  -90.00-125.00  30.00   26
 18  ω   -160.00-131.00   1.00   16.00    --  -90.00 -66.00 105.54   29
 19  ω   -161.00-136.00   1.00   16.00    --  -90.00-125.00  30.00   25
 20  ω   -111.00 -80.00   1.00   16.00    --  -90.00 -66.00 105.54   31
 21  ω   -105.00 -79.00   1.00   16.00    --  -90.00 -50.00  20.40   26
 22  ω   -160.00-105.00   1.00   16.00    --  -90.00 -61.00 -60.00   55
 23  ω   -112.00 -71.00   1.00   16.00    --  -90.00 124.00  -9.48   41
 24  ω    -54.00 -29.00   1.00   16.00    --  -90.00 124.00  -9.48   25
 25  ω   -109.00 -83.00   1.00   16.00    --  -90.00  77.00 -60.00   26
 26  ω    -96.00 -36.00   1.00   16.00    --  -90.00 125.00 120.00   60
 27  ω   -126.00 -97.00   1.00   16.00    --  -90.00-125.00-180.00   29
 28  ω    -57.00 -31.00   1.00   16.00    --  -90.00  77.00 -60.00   26
 29  ω   -157.00 -73.00   1.00   16.00    --  -90.00 -61.00  15.07   84
 30  ω   -123.00 -83.00   1.00   16.00    --  -90.00  81.00  86.78   40
 31  ω    -64.00 -38.00   1.00   16.00    --  -90.00  81.00  86.78   26
 32  ω   -114.00 -62.00   1.00   16.00    --  -90.00 -69.00-131.35   52
 33  ω   -163.00-137.00   1.00   16.00    --  -90.00-125.00-180.00   26
 34  ω   -115.00 -66.00   1.00   16.00    --  -90.00 -53.00 -58.36   49
 35  ω    -70.00 -45.00   1.00   16.00    --  -90.00 125.00  60.00   25
 36  ω   -144.00-114.00   1.00   16.00    --  -90.00 -77.00-120.00   30
 37  ω   -116.00 -91.00   1.00   16.00    --  -90.00  61.00 150.00   25
 38  ω    -97.00 -31.00   1.00   16.00    --  -90.00 125.00-120.00   66
 39  ω   -109.00 -83.00   1.00   16.00    --  -90.00 125.00  30.00   26
 40  ω   -102.00 -67.00   1.00   16.00    --  -90.00 125.00  90.00   35
 41  ω   -122.00 -85.00   1.00   16.00    --  -90.00 137.00-154.05   37
 42  ω   -159.00-113.00   1.00   16.00    --  -90.00 -69.00-151.18   46
 43  ω   -142.00-104.00   1.00   16.00    --  -90.00 -77.00 150.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0569048000
_diffrn_orient_matrix_UB_12      -0.0050392000
_diffrn_orient_matrix_UB_13      -0.0575703000
_diffrn_orient_matrix_UB_21      0.0005320000
_diffrn_orient_matrix_UB_22      0.0774840000
_diffrn_orient_matrix_UB_23      -0.0062359000
_diffrn_orient_matrix_UB_31      0.0829872000
_diffrn_orient_matrix_UB_32      0.0029457000
_diffrn_orient_matrix_UB_33      0.0656362000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8818
_reflns_number_total             9708
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         9708
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.046
_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)+(0.0693P)²+2.4250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1114
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 P1-P2 \\sim P1A-P2A
 with sigma of 0.04
 Cr1-P5 \\sim Cr1-P5A
 with sigma of 0.02
 Cr1-P2 \\sim Cr1-P2A
 with sigma of 0.02
 P4-P2 \\sim P4A-P2A
 with sigma of 0.04
 P1-P4 \\sim P1A-P4A
 with sigma of 0.02
 P5-P3 \\sim P5A-P3A
 with sigma of 0.04
 P1-P5 \\sim P1A-P5A
 with sigma of 0.02
 P4-P3 \\sim P4A-P3A
 with sigma of 0.02
 Cr1-P4 \\sim Cr1-P4A
 with sigma of 0.04
 Cr1-P3 \\sim Cr1-P3A
 with sigma of 0.04
 P1-P3 \\sim P1A-P3A
 with sigma of 0.04
 P3-P2 \\sim P3A-P2A
 with sigma of 0.02
 P4-P5 \\sim P4A-P5A
 with sigma of 0.04
 Fe1-P1 \\sim Fe1-P1A
 with sigma of 0.04
 Fe1-P4 \\sim Fe1-P4A
 with sigma of 0.04
 Fe1-P5 \\sim Fe1-P5A
 with sigma of 0.04
 Fe1-P3 \\sim Fe1-P3A
 with sigma of 0.04
 Fe1-P2 \\sim Fe1-P2A
 with sigma of 0.04
 P5-P2 \\sim P5A-P2A
 with sigma of 0.02
 Cr1-P1 \\sim Cr1-P1A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C45 \\sim C45A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C7 \\sim C55 \\sim C27 \\sim C53 \\sim C13 \\sim C51 \\sim F5 \\sim F21: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
P1 \\sim P4 \\sim P5 \\sim P3 \\sim P2 \\sim P5A \\sim P2A \\sim P3A \\sim P4A
\\sim P1A: within 2.5A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2.5A
3. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=
 Sof(H49F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(2)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(2)
 Sof(P5A)=Sof(P2A)=Sof(P3A)=Sof(P4A)=Sof(P1A)=1-FVAR(3)
 Sof(P1)=Sof(P4)=Sof(P5)=Sof(P3)=Sof(P2)=FVAR(3)
 Fixed Sof: C51(0.5) C13(0.5) C53(0.5) H53(0.5) C27(0.5) H27(0.5) C55(0.5)
 H55(0.5) C7(0.5) H7(0.5) F5(0.5) F21(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C32(H32), C53(H53), C27(H27), C55(H55), C7(H7)
4.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C5(H5A,H5B,
 H5C), C41(H41A,H41B,H41C), C21(H21A,H21B,H21C), C43(H43A,H43B,H43C), C11(H11A,
 H11B,H11C), C45(H45A,H45B,H45C), C23(H23A,H23B,H23C), C47(H47A,H47B,H47C),
 C3(H3A,H3B,H3C), C49(H49A,H49B,H49C), C25(H25A,H25B,H25C), C3A(H3AA,H3AB,H3AC),
  C23A(H23D,H23E,H23F), C25A(H25D,H25E,H25F), C45A(H45D,H45E,H45F), C49A(H49D,
 H49E,H49F), C47A(H47D,H47E,H47F)
;
_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
Fe1 Fe 1.23201(2) 0.14812(2) 0.61068(2) 0.02434(11) Uani 1 1 d D . . . .
Cr1 Cr 1.16706(2) 0.27290(2) 0.59512(2) 0.02158(11) Uani 1 1 d D . . . .
P1 P 1.30170(18) 0.2411(2) 0.5767(3) 0.0347(7) Uani 0.677(16) 1 d D U P A 1
P4 P 1.2802(4) 0.2360(2) 0.6924(2) 0.0366(8) Uani 0.677(16) 1 d D U P A 1
P5 P 1.1832(3) 0.2047(3) 0.4957(2) 0.0382(7) Uani 0.677(16) 1 d D U P A 1
P3 P 1.1469(4) 0.1936(2) 0.6831(3) 0.0403(8) Uani 0.677(16) 1 d D U P A 1
P2 P 1.0861(2) 0.1745(2) 0.5601(3) 0.0407(7) Uani 0.677(16) 1 d D U P A 1
F1 F 0.63275(8) 0.09074(7) 0.41481(8) 0.0297(3) Uani 1 1 d . . . . .
F4 F 0.78397(9) 0.33521(7) 0.54638(8) 0.0307(3) Uani 1 1 d . . . . .
F6 F 0.80890(9) 0.12843(7) 0.45291(8) 0.0303(3) Uani 1 1 d . . . . .
F8 F 0.58513(9) 0.08136(7) 0.56079(8) 0.0331(3) Uani 1 1 d . . . . .
F10 F 0.49326(9) 0.28367(7) 0.48535(8) 0.0309(3) Uani 1 1 d . . . . .
F12 F 0.56058(9) 0.20996(7) 0.61668(8) 0.0327(3) Uani 1 1 d . . . . .
F14 F 0.85214(9) 0.19928(7) 0.58775(8) 0.0332(3) Uani 1 1 d . . . . .
F16 F 0.34771(9) 0.24972(8) 0.38590(9) 0.0360(3) Uani 1 1 d . . . . .
F18 F 0.63655(9) 0.32708(7) 0.41930(8) 0.0338(3) Uani 1 1 d . . . . .
F20 F 0.48765(10) 0.06098(8) 0.31089(9) 0.0392(4) Uani 1 1 d . . . . .
F22 F 0.34034(9) 0.13795(8) 0.29806(9) 0.0395(4) Uani 1 1 d . . . . .
F11 F 0.78522(10) 0.42029(8) 0.65871(9) 0.0414(4) Uani 1 1 d . . . . .
F3 F 0.81104(10) 0.27546(8) 0.25314(9) 0.0405(4) Uani 1 1 d . . . . .
F13 F 0.69611(11) 0.35864(8) 0.29840(9) 0.0433(4) Uani 1 1 d . . . . .
F7 F 0.86537(11) 0.16072(8) 0.33302(9) 0.0404(4) Uani 1 1 d . . . . .
F15 F 0.56333(11) 0.29662(9) 0.72916(9) 0.0448(4) Uani 1 1 d . . . . .
F2 F 0.92806(10) 0.11511(9) 0.69923(9) 0.0463(4) Uani 1 1 d . . . . .
F17 F 0.67751(12) 0.40232(9) 0.75337(9) 0.0477(4) Uani 1 1 d . . . . .
F9 F 0.66141(12) 0.00153(8) 0.67365(10) 0.0479(4) Uani 1 1 d . . . . .
F19 F 0.83135(12) 0.01770(9) 0.74700(10) 0.0529(5) Uani 1 1 d . . . . .
C1 C 0.57169(14) 0.18816(12) 0.45695(12) 0.0227(5) Uani 1 1 d . . . . .
C4 C 1.17283(15) 0.37488(11) 0.64299(13) 0.0224(4) Uani 1 1 d . . . . .
H4 H 1.216940 0.386905 0.686815 0.027 Uiso 1 1 calc R U . . .
C6 C 0.71495(15) 0.14546(11) 0.56735(13) 0.0231(5) Uani 1 1 d . . . . .
C8 C 0.61656(15) 0.26212(12) 0.62391(13) 0.0262(5) Uani 1 1 d . . . . .
C10 C 0.66995(15) 0.26809(12) 0.57328(13) 0.0238(5) Uani 1 1 d . . . . .
C12 C 0.56358(15) 0.13223(12) 0.40976(13) 0.0249(5) Uani 1 1 d . . . . .
C14 C 0.80243(16) 0.14936(12) 0.60588(14) 0.0266(5) Uani 1 1 d . . . . .
C16 C 1.09028(14) 0.34756(11) 0.64459(13) 0.0229(5) Uani 1 1 d . . . . .
C18 C 0.49627(15) 0.22648(12) 0.44539(13) 0.0250(5) Uani 1 1 d . . . . .
C20 C 0.77890(15) 0.18728(12) 0.41847(13) 0.0256(5) Uani 1 1 d . . . . .
C22 C 0.72056(14) 0.22711(11) 0.44467(13) 0.0234(5) Uani 1 1 d . . . . .
C24 C 0.41527(16) 0.15441(13) 0.34842(14) 0.0294(5) Uani 1 1 d . . . . .
C26 C 0.67080(15) 0.09284(12) 0.59242(13) 0.0262(5) Uani 1 1 d . . . . .
C28 C 0.72644(15) 0.32277(12) 0.58897(13) 0.0254(5) Uani 1 1 d . . . . .
C30 C 0.41902(15) 0.21048(12) 0.39256(13) 0.0271(5) Uani 1 1 d . . . . .
C32 C 1.04783(15) 0.33411(12) 0.56778(13) 0.0261(5) Uani 1 1 d . . . . .
H32 H 0.991976 0.313660 0.551326 0.031 Uiso 1 1 calc R U . . .
C34 C 0.61736(17) 0.30594(14) 0.68334(14) 0.0331(6) Uani 1 1 d . . . . .
C36 C 0.48851(16) 0.11495(12) 0.35575(13) 0.0278(5) Uani 1 1 d . . . . .
C38 C 1.04779(15) 0.34833(12) 0.71066(13) 0.0265(5) Uani 1 1 d . . . . .
C40 C 1.18072(16) 0.38185(11) 0.56676(13) 0.0257(5) Uani 1 1 d . . . . .
C42 C 1.10030(16) 0.35541(12) 0.51856(13) 0.0263(5) Uani 1 1 d . . . . .
C44 C 1.27740(18) 0.06946(12) 0.69041(15) 0.0325(6) Uani 1 1 d . . . . .
C46 C 0.69489(15) 0.28496(12) 0.40084(13) 0.0261(5) Uani 1 1 d . . . . .
C48 C 0.72930(16) 0.36748(13) 0.64788(15) 0.0312(5) Uani 1 1 d . . . . .
C50 C 0.78176(16) 0.26013(13) 0.31471(14) 0.0306(5) Uani 1 1 d . . . . .
C52 C 0.70891(18) 0.05023(13) 0.65144(15) 0.0329(5) Uani 1 1 d . . . . .
C54 C 0.84287(16) 0.10716(13) 0.66377(14) 0.0327(6) Uani 1 1 d . . . . .
C56 C 1.20429(18) 0.04620(12) 0.63302(15) 0.0326(5) Uani 1 1 d . . . . .
C57 C 1.31399(18) 0.07579(12) 0.57501(15) 0.0339(6) Uani 1 1 d . . . . .
C29 C 0.80933(16) 0.20248(13) 0.35521(14) 0.0291(5) Uani 1 1 d . . . . .
C15 C 0.67492(18) 0.35908(14) 0.69542(14) 0.0340(6) Uani 1 1 d . . . . .
C31 C 1.22718(18) 0.05054(12) 0.56148(15) 0.0337(6) Uani 1 1 d . . . . .
C2 C 0.72420(16) 0.30206(13) 0.33784(14) 0.0307(5) Uani 1 1 d . . . . .
C33 C 1.34545(17) 0.08743(12) 0.65452(15) 0.0332(5) Uani 1 1 d . . . . .
C17 C 0.79485(19) 0.05765(13) 0.68771(14) 0.0357(6) Uani 1 1 d . . . . .
C35 C 0.99882(17) 0.41639(14) 0.70445(16) 0.0359(6) Uani 1 1 d . . . . .
H35A H 1.040490 0.453471 0.707170 0.054 Uiso 1 1 calc R U . . .
H35B H 0.970121 0.420408 0.746345 0.054 Uiso 1 1 calc R U . . .
H35C H 0.954798 0.418435 0.655904 0.054 Uiso 1 1 calc R U . . .
C9 C 1.25696(17) 0.42425(13) 0.55201(15) 0.0343(6) Uani 1 1 d . . . . .
C37 C 0.98047(17) 0.29252(14) 0.70575(16) 0.0362(6) Uani 1 1 d . . . . .
H37A H 0.936338 0.296040 0.657392 0.054 Uiso 1 1 calc R U . . .
H37B H 0.952264 0.297041 0.747906 0.054 Uiso 1 1 calc R U . . .
H37C H 1.009453 0.248544 0.708796 0.054 Uiso 1 1 calc R U . . .
C19 C 1.05650(19) 0.36043(14) 0.43244(14) 0.0375(6) Uani 1 1 d . . . . .
C39 C 1.11528(18) 0.34580(15) 0.78728(14) 0.0360(6) Uani 1 1 d . . . . .
H39A H 1.145905 0.302416 0.792500 0.054 Uiso 1 1 calc R U . . .
H39B H 1.085660 0.350872 0.828456 0.054 Uiso 1 1 calc R U . . .
H39C H 1.157474 0.382506 0.789921 0.054 Uiso 1 1 calc R U . . .
C5 C 1.2852(2) 0.06956(15) 0.77427(16) 0.0451(7) Uani 1 1 d . . . . .
H5A H 1.323657 0.106474 0.797911 0.068 Uiso 1 1 calc R U . . .
H5B H 1.309776 0.026475 0.795987 0.068 Uiso 1 1 calc R U . . .
H5C H 1.227296 0.075796 0.783813 0.068 Uiso 1 1 calc R U . . .
C41 C 1.43577(19) 0.10844(15) 0.69483(19) 0.0453(7) Uani 1 1 d . . . . .
H41A H 1.458824 0.139518 0.662573 0.068 Uiso 1 1 calc R U . . .
H41B H 1.473401 0.068545 0.705844 0.068 Uiso 1 1 calc R U . . .
H41C H 1.434344 0.131032 0.742510 0.068 Uiso 1 1 calc R U . . .
C21 C 1.3661(2) 0.08294(15) 0.51718(18) 0.0449(7) Uani 1 1 d . . . . .
H21A H 1.326993 0.093440 0.467653 0.067 Uiso 1 1 calc R U . . .
H21B H 1.396919 0.040609 0.513675 0.067 Uiso 1 1 calc R U . . .
H21C H 1.408665 0.119459 0.532245 0.067 Uiso 1 1 calc R U . . .
C43 C 1.1726(2) 0.02729(14) 0.48670(17) 0.0459(7) Uani 1 1 d . . . . .
H43A H 1.110682 0.030457 0.486729 0.069 Uiso 1 1 calc R U . . .
H43B H 1.187078 -0.019638 0.478083 0.069 Uiso 1 1 calc R U . . .
H43C H 1.184090 0.055787 0.446145 0.069 Uiso 1 1 calc R U . . .
B1 B 0.66939(16) 0.20742(13) 0.51064(14) 0.0227(5) Uani 1 1 d . . . . .
C11 C 1.1227(2) 0.01640(15) 0.6463(2) 0.0474(7) Uani 1 1 d . . . . .
H11A H 1.108721 0.038304 0.690265 0.071 Uiso 1 1 calc R U . . .
H11B H 1.131158 -0.032040 0.656204 0.071 Uiso 1 1 calc R U . . .
H11C H 1.074539 0.023340 0.601269 0.071 Uiso 1 1 calc R U . . .
C45 C 1.3040(7) 0.3901(5) 0.4946(6) 0.0355(19) Uani 0.555(17) 1 d . U P B 1
H45A H 1.345267 0.356016 0.521369 0.053 Uiso 0.555(17) 1 calc R U P B 1
H45B H 1.335710 0.424441 0.473264 0.053 Uiso 0.555(17) 1 calc R U P B 1
H45C H 1.260446 0.368529 0.453544 0.053 Uiso 0.555(17) 1 calc R U P B 1
C23 C 0.9789(11) 0.3292(8) 0.4124(8) 0.057(4) Uani 0.388(12) 1 d . . P C 1
H23A H 0.985302 0.282419 0.430458 0.086 Uiso 0.388(12) 1 calc R U P C 1
H23B H 0.957705 0.329552 0.356883 0.086 Uiso 0.388(12) 1 calc R U P C 1
H23C H 0.936930 0.352651 0.435046 0.086 Uiso 0.388(12) 1 calc R U P C 1
C47 C 1.3206(7) 0.4400(6) 0.6237(6) 0.040(2) Uani 0.555(17) 1 d . . P B 1
H47A H 1.293153 0.468860 0.654981 0.060 Uiso 0.555(17) 1 calc R U P B 1
H47B H 1.370701 0.463583 0.612790 0.060 Uiso 0.555(17) 1 calc R U P B 1
H47C H 1.340519 0.398066 0.651074 0.060 Uiso 0.555(17) 1 calc R U P B 1
C3 C 1.1183(8) 0.3286(6) 0.3824(6) 0.046(3) Uani 0.388(12) 1 d . . P C 1
H3A H 1.178548 0.343821 0.402686 0.068 Uiso 0.388(12) 1 calc R U P C 1
H3B H 1.097701 0.343303 0.329508 0.068 Uiso 0.388(12) 1 calc R U P C 1
H3C H 1.116121 0.279216 0.384742 0.068 Uiso 0.388(12) 1 calc R U P C 1
C49 C 1.2131(4) 0.4914(3) 0.5161(6) 0.0366(19) Uani 0.555(17) 1 d . . P B 1
H49A H 1.171515 0.481532 0.467572 0.055 Uiso 0.555(17) 1 calc R U P B 1
H49B H 1.258132 0.522298 0.507379 0.055 Uiso 0.555(17) 1 calc R U P B 1
H49C H 1.182227 0.512511 0.550753 0.055 Uiso 0.555(17) 1 calc R U P B 1
C25 C 1.0510(8) 0.4373(4) 0.4122(4) 0.045(3) Uani 0.388(12) 1 d . . P C 1
H25A H 1.020445 0.461214 0.445251 0.067 Uiso 0.388(12) 1 calc R U P C 1
H25B H 1.018986 0.443261 0.359017 0.067 Uiso 0.388(12) 1 calc R U P C 1
H25C H 1.110089 0.455692 0.419547 0.067 Uiso 0.388(12) 1 calc R U P C 1
C51 C 1.470(2) 0.5233(18) 0.4342(15) 0.048(5) Uani 0.5 1 d . U P D -1
C13 C 1.507(2) 0.4597(18) 0.4512(16) 0.050(5) Uani 0.5 1 d . U P D -1
C53 C 1.538(2) 0.4384(18) 0.5257(12) 0.041(4) Uani 0.5 1 d . U P D -1
H53 H 1.561388 0.394554 0.537824 0.049 Uiso 0.5 1 calc R U P D -1
C27 C 1.532(2) 0.4838(16) 0.5811(14) 0.038(3) Uani 0.5 1 d . U P D -1
H27 H 1.552602 0.471382 0.632957 0.046 Uiso 0.5 1 calc R U P D -1
C55 C 1.4964(18) 0.5464(15) 0.5640(14) 0.038(3) Uani 0.5 1 d . U P D -1
H55 H 1.494568 0.576848 0.604046 0.046 Uiso 0.5 1 calc R U P D -1
C7 C 1.464(2) 0.5657(19) 0.4921(13) 0.044(4) Uani 0.5 1 d . U P D -1
H7 H 1.437494 0.608610 0.481192 0.053 Uiso 0.5 1 calc R U P D -1
F5 F 1.4427(3) 0.5387(2) 0.3585(3) 0.0623(10) Uani 0.5 1 d . U P D -1
F21 F 1.5089(3) 0.4165(2) 0.3913(3) 0.0689(12) Uani 0.5 1 d . U P D -1
C3A C 1.1109(4) 0.3642(5) 0.3780(3) 0.0422(16) Uani 0.612(12) 1 d . . P C 2
H3AA H 1.146767 0.405128 0.387504 0.063 Uiso 0.612(12) 1 calc R U P C 2
H3AB H 1.073474 0.365534 0.326202 0.063 Uiso 0.612(12) 1 calc R U P C 2
H3AC H 1.148951 0.324519 0.383744 0.063 Uiso 0.612(12) 1 calc R U P C 2
C23A C 0.9891(5) 0.2990(4) 0.4063(4) 0.0396(16) Uani 0.612(12) 1 d . . P C 2
H23D H 1.021027 0.256145 0.414116 0.059 Uiso 0.612(12) 1 calc R U P C 2
H23E H 0.959717 0.304020 0.352372 0.059 Uiso 0.612(12) 1 calc R U P C 2
H23F H 0.945537 0.299376 0.436509 0.059 Uiso 0.612(12) 1 calc R U P C 2
C25A C 0.9943(5) 0.4230(3) 0.4251(3) 0.0426(18) Uani 0.612(12) 1 d . . P C 2
H25D H 0.952562 0.415813 0.456387 0.064 Uiso 0.612(12) 1 calc R U P C 2
H25E H 0.962432 0.428660 0.371887 0.064 Uiso 0.612(12) 1 calc R U P C 2
H25F H 1.028855 0.463540 0.442514 0.064 Uiso 0.612(12) 1 calc R U P C 2
C45A C 1.2894(10) 0.4149(8) 0.4845(9) 0.047(3) Uani 0.445(17) 1 d . U P B 2
H45D H 1.297646 0.366710 0.476674 0.070 Uiso 0.445(17) 1 calc R U P B 2
H45E H 1.345249 0.438478 0.490896 0.070 Uiso 0.445(17) 1 calc R U P B 2
H45F H 1.247033 0.433333 0.440239 0.070 Uiso 0.445(17) 1 calc R U P B 2
C49A C 1.2337(7) 0.4999(4) 0.5605(10) 0.052(3) Uani 0.445(17) 1 d . . P B 2
H49D H 1.177948 0.510419 0.524704 0.078 Uiso 0.445(17) 1 calc R U P B 2
H49E H 1.279719 0.528583 0.549588 0.078 Uiso 0.445(17) 1 calc R U P B 2
H49F H 1.228985 0.508287 0.612519 0.078 Uiso 0.445(17) 1 calc R U P B 2
C47A C 1.3431(9) 0.4149(8) 0.6215(8) 0.046(3) Uani 0.445(17) 1 d . . P B 2
H47D H 1.328427 0.424915 0.669718 0.069 Uiso 0.445(17) 1 calc R U P B 2
H47E H 1.388943 0.445841 0.614555 0.069 Uiso 0.445(17) 1 calc R U P B 2
H47F H 1.364094 0.368335 0.622161 0.069 Uiso 0.445(17) 1 calc R U P B 2
P5A P 1.1623(9) 0.1953(6) 0.4996(5) 0.051(2) Uani 0.323(16) 1 d D U P A 2
P2A P 1.0863(5) 0.1763(4) 0.5860(8) 0.0418(16) Uani 0.323(16) 1 d D U P A 2
P3A P 1.1751(8) 0.2042(5) 0.6988(5) 0.0434(16) Uani 0.323(16) 1 d D U P A 2
P4A P 1.2993(6) 0.2417(6) 0.6805(6) 0.0398(16) Uani 0.323(16) 1 d D U P A 2
P1A P 1.2938(7) 0.2361(6) 0.5578(7) 0.056(2) Uani 0.323(16) 1 d 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
Fe1 P1 2.307(4) . ?
Fe1 P4 2.293(4) . ?
Fe1 P3 2.285(3) . ?
Fe1 C44 2.128(2) . ?
Fe1 C56 2.128(2) . ?
Fe1 C57 2.137(2) . ?
Fe1 C31 2.124(2) . ?
Fe1 C33 2.143(3) . ?
Fe1 P5A 2.249(10) . ?
Fe1 P2A 2.302(8) . ?
Fe1 P3A 2.305(8) . ?
Fe1 P1A 2.319(10) . ?
Cr1 P1 2.321(3) . ?
Cr1 P4 2.300(4) . ?
Cr1 P5 2.320(4) . ?
Cr1 P3 2.319(3) . ?
Cr1 C4 2.194(2) . ?
Cr1 C16 2.237(2) . ?
Cr1 C32 2.192(2) . ?
Cr1 C40 2.243(2) . ?
Cr1 C42 2.236(2) . ?
Cr1 P5A 2.305(9) . ?
Cr1 P2A 2.284(7) . ?
Cr1 P3A 2.301(7) . ?
P1 P4 2.211(5) . ?
P1 P5 2.198(5) . ?
P4 P3 2.236(4) . ?
P5 P2 2.227(5) . ?
P3 P2 2.236(4) . ?
F1 C12 1.353(3) . ?
F4 C28 1.353(3) . ?
F6 C20 1.353(3) . ?
F8 C26 1.353(3) . ?
F10 C18 1.353(3) . ?
F12 C8 1.346(3) . ?
F14 C14 1.354(3) . ?
F16 C30 1.350(3) . ?
F18 C46 1.346(3) . ?
F20 C36 1.343(3) . ?
F22 C24 1.346(3) . ?
F11 C48 1.353(3) . ?
F3 C50 1.346(3) . ?
F13 C2 1.346(3) . ?
F7 C29 1.345(3) . ?
F15 C34 1.343(3) . ?
F2 C54 1.351(3) . ?
F17 C15 1.350(3) . ?
F9 C52 1.344(3) . ?
F19 C17 1.347(3) . ?
C1 C12 1.388(3) . ?
C1 C18 1.385(3) . ?
C1 B1 1.655(3) . ?
C4 H4 0.9500 . ?
C4 C16 1.419(3) . ?
C4 C40 1.427(3) . ?
C6 C14 1.389(3) . ?
C6 C26 1.392(3) . ?
C6 B1 1.650(3) . ?
C8 C10 1.397(3) . ?
C8 C34 1.383(4) . ?
C10 C28 1.388(3) . ?
C10 B1 1.654(3) . ?
C12 C36 1.383(3) . ?
C14 C54 1.372(4) . ?
C16 C32 1.416(3) . ?
C16 C38 1.512(3) . ?
C18 C30 1.391(3) . ?
C20 C22 1.384(3) . ?
C20 C29 1.383(3) . ?
C22 C46 1.398(3) . ?
C22 B1 1.649(3) . ?
C24 C30 1.363(4) . ?
C24 C36 1.376(4) . ?
C26 C52 1.381(4) . ?
C28 C48 1.381(4) . ?
C32 H32 0.9500 . ?
C32 C42 1.424(4) . ?
C34 C15 1.374(4) . ?
C38 C35 1.546(3) . ?
C38 C37 1.522(3) . ?
C38 C39 1.531(3) . ?
C40 C42 1.452(3) . ?
C40 C9 1.545(3) . ?
C42 C19 1.549(3) . ?
C44 C56 1.428(4) . ?
C44 C33 1.433(4) . ?
C44 C5 1.497(4) . ?
C46 C2 1.378(3) . ?
C48 C15 1.370(4) . ?
C50 C29 1.371(4) . ?
C50 C2 1.372(4) . ?
C52 C17 1.363(4) . ?
C54 C17 1.375(4) . ?
C56 C31 1.434(4) . ?
C56 C11 1.491(4) . ?
C57 C31 1.423(4) . ?
C57 C33 1.425(4) . ?
C57 C21 1.492(4) . ?
C31 C43 1.491(4) . ?
C33 C41 1.494(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C9 C45 1.575(11) . ?
C9 C47 1.469(11) . ?
C9 C49 1.568(6) . ?
C9 C45A 1.452(16) . ?
C9 C49A 1.561(9) . ?
C9 C47A 1.623(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C19 C23 1.342(15) . ?
C19 C3 1.617(12) . ?
C19 C25 1.566(8) . ?
C19 C3A 1.463(7) . ?
C19 C23A 1.611(8) . ?
C19 C25A 1.568(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C51 C13 1.39(3) . ?
C51 C7 1.37(2) . ?
C51 F5 1.37(3) . ?
C13 C53 1.39(2) . ?
C13 F21 1.39(3) . ?
C53 H53 0.9500 . ?
C53 C27 1.37(2) . ?
C27 H27 0.9500 . ?
C27 C55 1.36(3) . ?
C55 H55 0.9500 . ?
C55 C7 1.33(2) . ?
C7 H7 0.9500 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
P5A P2A 2.230(9) . ?
P5A P1A 2.236(10) . ?
P2A P3A 2.246(8) . ?
P3A P4A 2.200(9) . ?
P4A P1A 2.211(10) . ?

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
P4 Fe1 P1 57.45(12) . . ?
P3 Fe1 P1 103.09(13) . . ?
P3 Fe1 P4 58.46(11) . . ?
C44 Fe1 P1 131.61(12) . . ?
C44 Fe1 P4 96.57(13) . . ?
C44 Fe1 P3 92.58(12) . . ?
C44 Fe1 C57 65.59(10) . . ?
C44 Fe1 C33 39.19(10) . . ?
C44 Fe1 P5A 157.4(3) . . ?
C44 Fe1 P2A 117.6(3) . . ?
C44 Fe1 P3A 90.3(2) . . ?
C44 Fe1 P1A 136.6(3) . . ?
C56 Fe1 P1 160.67(12) . . ?
C56 Fe1 P4 130.50(15) . . ?
C56 Fe1 P3 94.98(12) . . ?
C56 Fe1 C44 39.22(11) . . ?
C56 Fe1 C57 65.73(10) . . ?
C56 Fe1 C33 65.70(10) . . ?
C56 Fe1 P5A 119.2(3) . . ?
C56 Fe1 P2A 91.4(2) . . ?
C56 Fe1 P3A 101.1(3) . . ?
C56 Fe1 P1A 157.0(3) . . ?
C57 Fe1 P1 95.16(13) . . ?
C57 Fe1 P4 125.21(17) . . ?
C57 Fe1 P3 157.76(12) . . ?
C57 Fe1 C33 38.90(11) . . ?
C57 Fe1 P5A 101.9(3) . . ?
C57 Fe1 P2A 139.1(3) . . ?
C57 Fe1 P3A 154.6(2) . . ?
C57 Fe1 P1A 91.8(3) . . ?
C31 Fe1 P1 125.79(14) . . ?
C31 Fe1 P4 159.36(14) . . ?
C31 Fe1 P3 129.48(14) . . ?
C31 Fe1 C44 65.80(10) . . ?
C31 Fe1 C56 39.42(10) . . ?
C31 Fe1 C57 39.03(11) . . ?
C31 Fe1 C33 65.48(11) . . ?
C31 Fe1 P5A 92.5(3) . . ?
C31 Fe1 P2A 102.0(3) . . ?
C31 Fe1 P3A 138.7(3) . . ?
C31 Fe1 P1A 119.1(3) . . ?
C33 Fe1 P1 97.89(11) . . ?
C33 Fe1 P4 94.16(14) . . ?
C33 Fe1 P3 124.38(15) . . ?
C33 Fe1 P5A 138.3(3) . . ?
C33 Fe1 P2A 155.9(2) . . ?
C33 Fe1 P3A 116.5(2) . . ?
C33 Fe1 P1A 100.2(3) . . ?
P5A Fe1 P2A 58.7(3) . . ?
P5A Fe1 P3A 103.5(3) . . ?
P5A Fe1 P1A 58.6(3) . . ?
P2A Fe1 P3A 58.4(2) . . ?
P2A Fe1 P1A 103.8(3) . . ?
P3A Fe1 P1A 101.6(3) . . ?
P4 Cr1 P1 57.17(13) . . ?
P4 Cr1 P5 101.44(16) . . ?
P4 Cr1 P3 57.89(11) . . ?
P5 Cr1 P1 56.54(13) . . ?
P3 Cr1 P1 101.62(14) . . ?
P3 Cr1 P5 101.57(14) . . ?
C4 Cr1 P1 110.97(13) . . ?
C4 Cr1 P4 92.30(13) . . ?
C4 Cr1 P5 147.58(15) . . ?
C4 Cr1 P3 110.57(13) . . ?
C4 Cr1 C16 37.34(8) . . ?
C4 Cr1 C40 37.49(8) . . ?
C4 Cr1 C42 62.56(8) . . ?
C4 Cr1 P5A 154.6(3) . . ?
C4 Cr1 P2A 140.3(3) . . ?
C4 Cr1 P3A 103.5(3) . . ?
C16 Cr1 P1 147.64(13) . . ?
C16 Cr1 P4 107.32(14) . . ?
C16 Cr1 P5 150.77(13) . . ?
C16 Cr1 P3 89.54(11) . . ?
C16 Cr1 C40 63.09(8) . . ?
C16 Cr1 P5A 145.4(3) . . ?
C16 Cr1 P2A 103.6(3) . . ?
C16 Cr1 P3A 89.4(2) . . ?
C32 Cr1 P1 152.22(13) . . ?
C32 Cr1 P4 144.24(14) . . ?
C32 Cr1 P5 113.56(13) . . ?
C32 Cr1 P3 105.96(13) . . ?
C32 Cr1 C4 61.91(9) . . ?
C32 Cr1 C16 37.27(8) . . ?
C32 Cr1 C40 62.67(9) . . ?
C32 Cr1 C42 37.51(9) . . ?
C32 Cr1 P5A 109.4(3) . . ?
C32 Cr1 P2A 90.8(2) . . ?
C32 Cr1 P3A 112.6(2) . . ?
C40 Cr1 P1 94.90(12) . . ?
C40 Cr1 P4 112.44(15) . . ?
C40 Cr1 P5 110.36(14) . . ?
C40 Cr1 P3 148.04(13) . . ?
C40 Cr1 P5A 117.2(3) . . ?
C40 Cr1 P2A 151.0(3) . . ?
C40 Cr1 P3A 140.2(3) . . ?
C42 Cr1 P1 114.71(13) . . ?
C42 Cr1 P4 150.24(14) . . ?
C42 Cr1 P5 93.92(13) . . ?
C42 Cr1 P3 143.19(14) . . ?
C42 Cr1 C16 63.01(8) . . ?
C42 Cr1 C40 37.82(9) . . ?
C42 Cr1 P5A 95.6(3) . . ?
C42 Cr1 P2A 113.5(3) . . ?
C42 Cr1 P3A 149.8(2) . . ?
P2A Cr1 P5A 58.1(2) . . ?
P2A Cr1 P3A 58.7(2) . . ?
P3A Cr1 P5A 101.8(3) . . ?
Fe1 P1 Cr1 70.36(9) . . ?
P4 P1 Fe1 60.96(15) . . ?
P4 P1 Cr1 60.94(14) . . ?
P5 P1 Fe1 62.14(15) . . ?
P5 P1 Cr1 61.70(13) . . ?
P5 P1 P4 108.39(18) . . ?
Fe1 P4 Cr1 70.97(11) . . ?
P1 P4 Fe1 61.59(14) . . ?
P1 P4 Cr1 61.88(13) . . ?
P1 P4 P3 107.94(18) . . ?
P3 P4 Fe1 60.59(13) . . ?
P3 P4 Cr1 61.48(13) . . ?
Cr1 P5 Fe1 70.04(11) . . ?
P1 P5 Fe1 61.23(16) . . ?
P1 P5 Cr1 61.76(14) . . ?
P1 P5 P2 108.7(2) . . ?
P2 P5 Fe1 61.25(14) . . ?
P2 P5 Cr1 61.75(14) . . ?
Fe1 P3 Cr1 70.77(9) . . ?
P4 P3 Fe1 60.96(13) . . ?
P4 P3 Cr1 60.63(13) . . ?
P4 P3 P2 107.69(18) . . ?
P2 P3 Fe1 61.78(13) . . ?
P2 P3 Cr1 61.63(13) . . ?
Fe1 P2 Cr1 69.87(10) . . ?
P5 P2 Fe1 61.49(15) . . ?
P5 P2 Cr1 61.07(14) . . ?
P5 P2 P3 107.25(19) . . ?
P3 P2 Fe1 60.15(12) . . ?
P3 P2 Cr1 60.94(12) . . ?
C12 C1 B1 118.6(2) . . ?
C18 C1 C12 113.5(2) . . ?
C18 C1 B1 127.3(2) . . ?
Cr1 C4 H4 120.9 . . ?
C16 C4 Cr1 73.00(13) . . ?
C16 C4 H4 124.5 . . ?
C16 C4 C40 110.9(2) . . ?
C40 C4 Cr1 73.14(13) . . ?
C40 C4 H4 124.5 . . ?
C14 C6 C26 113.2(2) . . ?
C14 C6 B1 120.0(2) . . ?
C26 C6 B1 125.8(2) . . ?
F12 C8 C10 119.3(2) . . ?
F12 C8 C34 116.0(2) . . ?
C34 C8 C10 124.7(2) . . ?
C8 C10 B1 119.3(2) . . ?
C28 C10 C8 113.1(2) . . ?
C28 C10 B1 127.1(2) . . ?
F1 C12 C1 119.6(2) . . ?
F1 C12 C36 115.8(2) . . ?
C36 C12 C1 124.6(2) . . ?
F14 C14 C6 118.9(2) . . ?
F14 C14 C54 116.3(2) . . ?
C54 C14 C6 124.7(2) . . ?
C4 C16 Cr1 69.66(13) . . ?
C4 C16 C38 127.0(2) . . ?
C32 C16 Cr1 69.64(13) . . ?
C32 C16 C4 105.5(2) . . ?
C32 C16 C38 126.0(2) . . ?
C38 C16 Cr1 135.69(16) . . ?
F10 C18 C1 121.4(2) . . ?
F10 C18 C30 114.8(2) . . ?
C1 C18 C30 123.8(2) . . ?
F6 C20 C22 121.3(2) . . ?
F6 C20 C29 114.7(2) . . ?
C29 C20 C22 123.9(2) . . ?
C20 C22 C46 113.4(2) . . ?
C20 C22 B1 127.0(2) . . ?
C46 C22 B1 118.9(2) . . ?
F22 C24 C30 120.0(2) . . ?
F22 C24 C36 120.4(2) . . ?
C30 C24 C36 119.5(2) . . ?
F8 C26 C6 121.1(2) . . ?
F8 C26 C52 115.2(2) . . ?
C52 C26 C6 123.7(2) . . ?
F4 C28 C10 120.9(2) . . ?
F4 C28 C48 115.3(2) . . ?
C48 C28 C10 123.8(2) . . ?
F16 C30 C18 120.1(2) . . ?
F16 C30 C24 120.2(2) . . ?
C24 C30 C18 119.7(2) . . ?
Cr1 C32 H32 121.0 . . ?
C16 C32 Cr1 73.09(13) . . ?
C16 C32 H32 124.6 . . ?
C16 C32 C42 110.8(2) . . ?
C42 C32 Cr1 72.90(13) . . ?
C42 C32 H32 124.6 . . ?
F15 C34 C8 120.8(2) . . ?
F15 C34 C15 120.2(2) . . ?
C15 C34 C8 119.0(2) . . ?
F20 C36 C12 120.4(2) . . ?
F20 C36 C24 120.8(2) . . ?
C24 C36 C12 118.8(2) . . ?
C16 C38 C35 105.2(2) . . ?
C16 C38 C37 112.7(2) . . ?
C16 C38 C39 112.00(19) . . ?
C37 C38 C35 107.5(2) . . ?
C37 C38 C39 110.5(2) . . ?
C39 C38 C35 108.6(2) . . ?
C4 C40 Cr1 69.37(13) . . ?
C4 C40 C42 106.1(2) . . ?
C4 C40 C9 118.6(2) . . ?
C42 C40 Cr1 70.81(13) . . ?
C42 C40 C9 134.1(2) . . ?
C9 C40 Cr1 133.37(17) . . ?
C32 C42 Cr1 69.59(13) . . ?
C32 C42 C40 106.7(2) . . ?
C32 C42 C19 117.9(2) . . ?
C40 C42 Cr1 71.37(13) . . ?
C40 C42 C19 133.8(2) . . ?
C19 C42 Cr1 134.38(17) . . ?
C56 C44 Fe1 70.36(14) . . ?
C56 C44 C33 108.1(2) . . ?
C56 C44 C5 126.3(3) . . ?
C33 C44 Fe1 70.93(14) . . ?
C33 C44 C5 125.4(3) . . ?
C5 C44 Fe1 128.35(18) . . ?
F18 C46 C22 119.2(2) . . ?
F18 C46 C2 116.4(2) . . ?
C2 C46 C22 124.4(2) . . ?
F11 C48 C28 120.3(2) . . ?
F11 C48 C15 119.4(2) . . ?
C15 C48 C28 120.3(2) . . ?
F3 C50 C29 120.3(2) . . ?
F3 C50 C2 120.5(2) . . ?
C29 C50 C2 119.2(2) . . ?
F9 C52 C26 120.2(2) . . ?
F9 C52 C17 119.7(2) . . ?
C17 C52 C26 120.1(2) . . ?
F2 C54 C14 121.0(2) . . ?
F2 C54 C17 119.7(2) . . ?
C14 C54 C17 119.2(2) . . ?
C44 C56 Fe1 70.42(14) . . ?
C44 C56 C31 107.6(2) . . ?
C44 C56 C11 125.9(3) . . ?
C31 C56 Fe1 70.16(14) . . ?
C31 C56 C11 126.3(3) . . ?
C11 C56 Fe1 129.35(19) . . ?
C31 C57 Fe1 70.01(14) . . ?
C31 C57 C33 108.2(2) . . ?
C31 C57 C21 126.0(3) . . ?
C33 C57 Fe1 70.76(14) . . ?
C33 C57 C21 125.6(3) . . ?
C21 C57 Fe1 129.06(19) . . ?
F7 C29 C20 120.3(2) . . ?
F7 C29 C50 119.9(2) . . ?
C50 C29 C20 119.9(2) . . ?
F17 C15 C34 120.2(2) . . ?
F17 C15 C48 120.7(2) . . ?
C48 C15 C34 119.1(2) . . ?
C56 C31 Fe1 70.41(14) . . ?
C56 C31 C43 126.0(3) . . ?
C57 C31 Fe1 70.96(14) . . ?
C57 C31 C56 108.2(2) . . ?
C57 C31 C43 125.6(2) . . ?
C43 C31 Fe1 128.12(19) . . ?
F13 C2 C46 120.8(2) . . ?
F13 C2 C50 119.9(2) . . ?
C50 C2 C46 119.2(2) . . ?
C44 C33 Fe1 69.87(14) . . ?
C44 C33 C41 125.4(3) . . ?
C57 C33 Fe1 70.34(14) . . ?
C57 C33 C44 107.9(2) . . ?
C57 C33 C41 126.5(3) . . ?
C41 C33 Fe1 129.51(19) . . ?
F19 C17 C52 120.2(3) . . ?
F19 C17 C54 120.8(2) . . ?
C52 C17 C54 119.1(2) . . ?
C38 C35 H35A 109.5 . . ?
C38 C35 H35B 109.5 . . ?
C38 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C40 C9 C45 113.3(4) . . ?
C40 C9 C49 104.5(3) . . ?
C40 C9 C49A 107.1(4) . . ?
C40 C9 C47A 110.1(5) . . ?
C47 C9 C40 110.8(4) . . ?
C47 C9 C45 110.2(6) . . ?
C47 C9 C49 108.9(4) . . ?
C49 C9 C45 108.8(4) . . ?
C45A C9 C40 121.9(6) . . ?
C45A C9 C49A 110.2(6) . . ?
C45A C9 C47A 103.8(7) . . ?
C49A C9 C47A 101.9(6) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C19 C3 111.1(4) . . ?
C42 C19 C25 106.5(3) . . ?
C42 C19 C23A 110.3(3) . . ?
C42 C19 C25A 104.5(2) . . ?
C23 C19 C42 113.3(6) . . ?
C23 C19 C3 107.7(8) . . ?
C23 C19 C25 113.1(8) . . ?
C25 C19 C3 104.8(6) . . ?
C3A C19 C42 119.6(3) . . ?
C3A C19 C23A 107.2(5) . . ?
C3A C19 C25A 111.3(4) . . ?
C25A C19 C23A 102.6(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C44 C5 H5A 109.5 . . ?
C44 C5 H5B 109.5 . . ?
C44 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C33 C41 H41A 109.5 . . ?
C33 C41 H41B 109.5 . . ?
C33 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C57 C21 H21A 109.5 . . ?
C57 C21 H21B 109.5 . . ?
C57 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C31 C43 H43A 109.5 . . ?
C31 C43 H43B 109.5 . . ?
C31 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C6 B1 C1 113.34(19) . . ?
C6 B1 C10 100.65(17) . . ?
C10 B1 C1 114.79(18) . . ?
C22 B1 C1 100.36(17) . . ?
C22 B1 C6 114.40(18) . . ?
C22 B1 C10 114.01(19) . . ?
C56 C11 H11A 109.5 . . ?
C56 C11 H11B 109.5 . . ?
C56 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C45 H45A 109.5 . . ?
C9 C45 H45B 109.5 . . ?
C9 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C47 H47A 109.5 . . ?
C9 C47 H47B 109.5 . . ?
C9 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C19 C3 H3A 109.5 . . ?
C19 C3 H3B 109.5 . . ?
C19 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C49 H49A 109.5 . . ?
C9 C49 H49B 109.5 . . ?
C9 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C51 C13 119.4(17) . . ?
C7 C51 F5 125(2) . . ?
F5 C51 C13 115.9(19) . . ?
C53 C13 C51 121.2(17) . . ?
C53 C13 F21 120(2) . . ?
F21 C13 C51 118.2(18) . . ?
C13 C53 H53 121.8 . . ?
C27 C53 C13 116(2) . . ?
C27 C53 H53 121.8 . . ?
C53 C27 H27 119.0 . . ?
C55 C27 C53 122.0(15) . . ?
C55 C27 H27 119.0 . . ?
C27 C55 H55 119.4 . . ?
C7 C55 C27 121.2(16) . . ?
C7 C55 H55 119.4 . . ?
C51 C7 H7 120.2 . . ?
C55 C7 C51 120(2) . . ?
C55 C7 H7 120.2 . . ?
C19 C3A H3AA 109.5 . . ?
C19 C3A H3AB 109.5 . . ?
C19 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C19 C23A H23D 109.5 . . ?
C19 C23A H23E 109.5 . . ?
C19 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C19 C25A H25D 109.5 . . ?
C19 C25A H25E 109.5 . . ?
C19 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C9 C45A H45D 109.5 . . ?
C9 C45A H45E 109.5 . . ?
C9 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C9 C49A H49D 109.5 . . ?
C9 C49A H49E 109.5 . . ?
C9 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C9 C47A H47D 109.5 . . ?
C9 C47A H47E 109.5 . . ?
C9 C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
Fe1 P5A Cr1 71.7(3) . . ?
P2A P5A Fe1 61.9(3) . . ?
P2A P5A Cr1 60.5(3) . . ?
P2A P5A P1A 109.1(4) . . ?
P1A P5A Fe1 62.3(4) . . ?
P1A P5A Cr1 63.2(3) . . ?
Cr1 P2A Fe1 71.1(2) . . ?
P5A P2A Fe1 59.5(3) . . ?
P5A P2A Cr1 61.4(3) . . ?
P5A P2A P3A 106.0(4) . . ?
P3A P2A Fe1 60.9(3) . . ?
P3A P2A Cr1 61.0(2) . . ?
Cr1 P3A Fe1 70.7(2) . . ?
P2A P3A Fe1 60.8(3) . . ?
P2A P3A Cr1 60.3(2) . . ?
P4A P3A Fe1 62.8(3) . . ?
P4A P3A Cr1 63.1(3) . . ?
P4A P3A P2A 109.0(4) . . ?
Fe1 P4A Cr1 69.0(2) . . ?
P3A P4A Fe1 60.8(3) . . ?
P3A P4A Cr1 60.5(3) . . ?
P3A P4A P1A 108.6(4) . . ?
P1A P4A Fe1 61.0(4) . . ?
P1A P4A Cr1 62.7(3) . . ?
Fe1 P1A Cr1 69.1(2) . . ?
P5A P1A Fe1 59.2(4) . . ?
P5A P1A Cr1 59.8(3) . . ?
P4A P1A Fe1 62.4(3) . . ?
P4A P1A Cr1 61.7(3) . . ?
P4A P1A P5A 107.2(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 C44 C56 C31 60.61(17) . . . . ?
Fe1 C44 C56 C11 -125.0(3) . . . . ?
Fe1 C44 C33 C57 -60.35(17) . . . . ?
Fe1 C44 C33 C41 124.8(3) . . . . ?
Fe1 C56 C31 C57 61.24(17) . . . . ?
Fe1 C56 C31 C43 -123.5(3) . . . . ?
Fe1 C57 C31 C56 -60.89(17) . . . . ?
Fe1 C57 C31 C43 123.8(3) . . . . ?
Fe1 C57 C33 C44 60.05(17) . . . . ?
Fe1 C57 C33 C41 -125.2(3) . . . . ?
Cr1 C4 C16 C32 -60.82(16) . . . . ?
Cr1 C4 C16 C38 132.6(2) . . . . ?
Cr1 C4 C40 C42 61.69(15) . . . . ?
Cr1 C4 C40 C9 -129.1(2) . . . . ?
Cr1 C16 C32 C42 -63.64(17) . . . . ?
Cr1 C16 C38 C35 -174.90(18) . . . . ?
Cr1 C16 C38 C37 -58.0(3) . . . . ?
Cr1 C16 C38 C39 67.3(3) . . . . ?
Cr1 C32 C42 C40 -62.14(16) . . . . ?
Cr1 C32 C42 C19 130.3(2) . . . . ?
Cr1 C40 C42 C32 60.98(16) . . . . ?
Cr1 C40 C42 C19 -134.4(3) . . . . ?
Cr1 C40 C9 C45 48.0(5) . . . . ?
Cr1 C40 C9 C47 -76.5(5) . . . . ?
Cr1 C40 C9 C49 166.3(4) . . . . ?
Cr1 C40 C9 C45A 69.3(8) . . . . ?
Cr1 C40 C9 C49A -162.6(7) . . . . ?
Cr1 C40 C9 C47A -52.6(7) . . . . ?
Cr1 C42 C19 C23 73.5(9) . . . . ?
Cr1 C42 C19 C3 -48.0(6) . . . . ?
Cr1 C42 C19 C25 -161.5(5) . . . . ?
Cr1 C42 C19 C3A -75.7(5) . . . . ?
Cr1 C42 C19 C23A 49.3(5) . . . . ?
Cr1 C42 C19 C25A 159.0(3) . . . . ?
F1 C12 C36 F20 -1.6(3) . . . . ?
F1 C12 C36 C24 179.0(2) . . . . ?
F4 C28 C48 F11 1.7(3) . . . . ?
F4 C28 C48 C15 -178.9(2) . . . . ?
F6 C20 C22 C46 -178.3(2) . . . . ?
F6 C20 C22 B1 -8.5(3) . . . . ?
F6 C20 C29 F7 -1.0(3) . . . . ?
F6 C20 C29 C50 178.5(2) . . . . ?
F8 C26 C52 F9 0.1(3) . . . . ?
F8 C26 C52 C17 -179.6(2) . . . . ?
F10 C18 C30 F16 -2.0(3) . . . . ?
F10 C18 C30 C24 179.0(2) . . . . ?
F12 C8 C10 C28 -177.9(2) . . . . ?
F12 C8 C10 B1 -5.4(3) . . . . ?
F12 C8 C34 F15 -1.5(3) . . . . ?
F12 C8 C34 C15 178.0(2) . . . . ?
F14 C14 C54 F2 -1.0(3) . . . . ?
F14 C14 C54 C17 176.6(2) . . . . ?
F18 C46 C2 F13 1.0(3) . . . . ?
F18 C46 C2 C50 -178.1(2) . . . . ?
F22 C24 C30 F16 -0.1(3) . . . . ?
F22 C24 C30 C18 178.9(2) . . . . ?
F22 C24 C36 F20 2.7(4) . . . . ?
F22 C24 C36 C12 -178.0(2) . . . . ?
F11 C48 C15 F17 -0.9(4) . . . . ?
F11 C48 C15 C34 179.0(2) . . . . ?
F3 C50 C29 F7 -0.5(4) . . . . ?
F3 C50 C29 C20 179.9(2) . . . . ?
F3 C50 C2 F13 0.6(4) . . . . ?
F3 C50 C2 C46 179.6(2) . . . . ?
F15 C34 C15 F17 -0.1(4) . . . . ?
F15 C34 C15 C48 -180.0(2) . . . . ?
F2 C54 C17 F19 1.2(4) . . . . ?
F2 C54 C17 C52 180.0(2) . . . . ?
F9 C52 C17 F19 -2.0(4) . . . . ?
F9 C52 C17 C54 179.2(2) . . . . ?
C1 C12 C36 F20 177.8(2) . . . . ?
C1 C12 C36 C24 -1.6(4) . . . . ?
C1 C18 C30 F16 178.6(2) . . . . ?
C1 C18 C30 C24 -0.4(4) . . . . ?
C4 C16 C32 Cr1 60.84(15) . . . . ?
C4 C16 C32 C42 -2.8(3) . . . . ?
C4 C16 C38 C35 86.5(3) . . . . ?
C4 C16 C38 C37 -156.6(2) . . . . ?
C4 C16 C38 C39 -31.3(3) . . . . ?
C4 C40 C42 Cr1 -60.74(15) . . . . ?
C4 C40 C42 C32 0.2(2) . . . . ?
C4 C40 C42 C19 164.9(3) . . . . ?
C4 C40 C9 C45 135.9(5) . . . . ?
C4 C40 C9 C47 11.4(6) . . . . ?
C4 C40 C9 C49 -105.8(4) . . . . ?
C4 C40 C9 C45A 157.2(8) . . . . ?
C4 C40 C9 C49A -74.7(7) . . . . ?
C4 C40 C9 C47A 35.3(7) . . . . ?
C6 C14 C54 F2 -178.9(2) . . . . ?
C6 C14 C54 C17 -1.3(4) . . . . ?
C6 C26 C52 F9 178.4(2) . . . . ?
C6 C26 C52 C17 -1.3(4) . . . . ?
C8 C10 C28 F4 178.7(2) . . . . ?
C8 C10 C28 C48 -0.8(3) . . . . ?
C8 C10 B1 C1 54.2(3) . . . . ?
C8 C10 B1 C6 -67.9(2) . . . . ?
C8 C10 B1 C22 169.2(2) . . . . ?
C8 C34 C15 F17 -179.5(2) . . . . ?
C8 C34 C15 C48 0.6(4) . . . . ?
C10 C8 C34 F15 179.6(2) . . . . ?
C10 C8 C34 C15 -0.9(4) . . . . ?
C10 C28 C48 F11 -178.8(2) . . . . ?
C10 C28 C48 C15 0.5(4) . . . . ?
C12 C1 C18 F10 -178.5(2) . . . . ?
C12 C1 C18 C30 0.9(3) . . . . ?
C12 C1 B1 C6 -56.9(3) . . . . ?
C12 C1 B1 C10 -171.8(2) . . . . ?
C12 C1 B1 C22 65.5(2) . . . . ?
C14 C6 C26 F8 -179.6(2) . . . . ?
C14 C6 C26 C52 2.3(3) . . . . ?
C14 C6 B1 C1 168.7(2) . . . . ?
C14 C6 B1 C10 -68.2(2) . . . . ?
C14 C6 B1 C22 54.4(3) . . . . ?
C14 C54 C17 F19 -176.5(2) . . . . ?
C14 C54 C17 C52 2.3(4) . . . . ?
C16 C4 C40 Cr1 -63.71(16) . . . . ?
C16 C4 C40 C42 -2.0(3) . . . . ?
C16 C4 C40 C9 167.2(2) . . . . ?
C16 C32 C42 Cr1 63.77(17) . . . . ?
C16 C32 C42 C40 1.6(3) . . . . ?
C16 C32 C42 C19 -165.9(2) . . . . ?
C18 C1 C12 F1 179.51(19) . . . . ?
C18 C1 C12 C36 0.1(3) . . . . ?
C18 C1 B1 C6 132.1(2) . . . . ?
C18 C1 B1 C10 17.2(3) . . . . ?
C18 C1 B1 C22 -105.5(2) . . . . ?
C20 C22 C46 F18 178.4(2) . . . . ?
C20 C22 C46 C2 -0.4(3) . . . . ?
C20 C22 B1 C1 -101.8(2) . . . . ?
C20 C22 B1 C6 19.8(3) . . . . ?
C20 C22 B1 C10 134.9(2) . . . . ?
C22 C20 C29 F7 -179.3(2) . . . . ?
C22 C20 C29 C50 0.2(4) . . . . ?
C22 C46 C2 F13 179.8(2) . . . . ?
C22 C46 C2 C50 0.7(4) . . . . ?
C26 C6 C14 F14 -178.7(2) . . . . ?
C26 C6 C14 C54 -1.0(3) . . . . ?
C26 C6 B1 C1 -23.7(3) . . . . ?
C26 C6 B1 C10 99.4(2) . . . . ?
C26 C6 B1 C22 -137.9(2) . . . . ?
C26 C52 C17 F19 177.7(2) . . . . ?
C26 C52 C17 C54 -1.1(4) . . . . ?
C28 C10 B1 C1 -134.5(2) . . . . ?
C28 C10 B1 C6 103.4(2) . . . . ?
C28 C10 B1 C22 -19.5(3) . . . . ?
C28 C48 C15 F17 179.7(2) . . . . ?
C28 C48 C15 C34 -0.4(4) . . . . ?
C30 C24 C36 F20 -177.3(2) . . . . ?
C30 C24 C36 C12 2.0(4) . . . . ?
C32 C16 C38 C35 -77.5(3) . . . . ?
C32 C16 C38 C37 39.4(3) . . . . ?
C32 C16 C38 C39 164.7(2) . . . . ?
C32 C42 C19 C23 -14.5(10) . . . . ?
C32 C42 C19 C3 -136.0(5) . . . . ?
C32 C42 C19 C25 110.4(6) . . . . ?
C32 C42 C19 C3A -163.7(5) . . . . ?
C32 C42 C19 C23A -38.7(4) . . . . ?
C32 C42 C19 C25A 70.9(4) . . . . ?
C34 C8 C10 C28 1.0(3) . . . . ?
C34 C8 C10 B1 173.5(2) . . . . ?
C36 C24 C30 F16 179.9(2) . . . . ?
C36 C24 C30 C18 -1.1(4) . . . . ?
C38 C16 C32 Cr1 -132.4(2) . . . . ?
C38 C16 C32 C42 164.0(2) . . . . ?
C40 C4 C16 Cr1 63.80(16) . . . . ?
C40 C4 C16 C32 3.0(3) . . . . ?
C40 C4 C16 C38 -163.6(2) . . . . ?
C40 C42 C19 C23 -177.9(9) . . . . ?
C40 C42 C19 C3 60.7(6) . . . . ?
C40 C42 C19 C25 -52.9(6) . . . . ?
C40 C42 C19 C3A 33.0(6) . . . . ?
C40 C42 C19 C23A 158.0(4) . . . . ?
C40 C42 C19 C25A -92.4(4) . . . . ?
C42 C40 C9 C45 -58.6(5) . . . . ?
C42 C40 C9 C47 176.9(5) . . . . ?
C42 C40 C9 C49 59.8(5) . . . . ?
C42 C40 C9 C45A -37.3(9) . . . . ?
C42 C40 C9 C49A 90.9(7) . . . . ?
C42 C40 C9 C47A -159.2(7) . . . . ?
C44 C56 C31 Fe1 -60.78(17) . . . . ?
C44 C56 C31 C57 0.5(3) . . . . ?
C44 C56 C31 C43 175.8(2) . . . . ?
C46 C22 B1 C1 67.4(2) . . . . ?
C46 C22 B1 C6 -170.9(2) . . . . ?
C46 C22 B1 C10 -55.8(3) . . . . ?
C56 C44 C33 Fe1 60.84(17) . . . . ?
C56 C44 C33 C57 0.5(3) . . . . ?
C56 C44 C33 C41 -174.4(2) . . . . ?
C29 C20 C22 C46 -0.1(3) . . . . ?
C29 C20 C22 B1 169.7(2) . . . . ?
C29 C50 C2 F13 -179.6(2) . . . . ?
C29 C50 C2 C46 -0.5(4) . . . . ?
C31 C57 C33 Fe1 -60.26(17) . . . . ?
C31 C57 C33 C44 -0.2(3) . . . . ?
C31 C57 C33 C41 174.6(2) . . . . ?
C2 C50 C29 F7 179.7(2) . . . . ?
C2 C50 C29 C20 0.1(4) . . . . ?
C33 C44 C56 Fe1 -61.20(17) . . . . ?
C33 C44 C56 C31 -0.6(3) . . . . ?
C33 C44 C56 C11 173.8(2) . . . . ?
C33 C57 C31 Fe1 60.73(17) . . . . ?
C33 C57 C31 C56 -0.2(3) . . . . ?
C33 C57 C31 C43 -175.5(2) . . . . ?
C9 C40 C42 Cr1 132.5(3) . . . . ?
C9 C40 C42 C32 -166.6(3) . . . . ?
C9 C40 C42 C19 -1.9(5) . . . . ?
C5 C44 C56 Fe1 123.7(2) . . . . ?
C5 C44 C56 C31 -175.7(2) . . . . ?
C5 C44 C56 C11 -1.3(4) . . . . ?
C5 C44 C33 Fe1 -124.0(2) . . . . ?
C5 C44 C33 C57 175.6(2) . . . . ?
C5 C44 C33 C41 0.8(4) . . . . ?
C21 C57 C31 Fe1 -124.4(3) . . . . ?
C21 C57 C31 C56 174.7(2) . . . . ?
C21 C57 C31 C43 -0.6(4) . . . . ?
C21 C57 C33 Fe1 124.8(3) . . . . ?
C21 C57 C33 C44 -175.1(2) . . . . ?
C21 C57 C33 C41 -0.4(4) . . . . ?
B1 C1 C12 F1 7.4(3) . . . . ?
B1 C1 C12 C36 -172.1(2) . . . . ?
B1 C1 C18 F10 -7.1(3) . . . . ?
B1 C1 C18 C30 172.2(2) . . . . ?
B1 C6 C14 F14 -9.6(3) . . . . ?
B1 C6 C14 C54 168.1(2) . . . . ?
B1 C6 C26 F8 12.0(3) . . . . ?
B1 C6 C26 C52 -166.1(2) . . . . ?
B1 C10 C28 F4 6.9(3) . . . . ?
B1 C10 C28 C48 -172.6(2) . . . . ?
B1 C22 C46 F18 7.7(3) . . . . ?
B1 C22 C46 C2 -171.1(2) . . . . ?
C11 C56 C31 Fe1 124.8(3) . . . . ?
C11 C56 C31 C57 -173.9(2) . . . . ?
C11 C56 C31 C43 1.4(4) . . . . ?
C51 C13 C53 C27 -2(3) . . . . ?
C13 C51 C7 C55 2(3) . . . . ?
C13 C53 C27 C55 1(3) . . . . ?
C53 C27 C55 C7 1(3) . . . . ?
C27 C55 C7 C51 -3(3) . . . . ?
C7 C51 C13 C53 0(3) . . . . ?
C7 C51 C13 F21 177(2) . . . . ?
F5 C51 C13 C53 -180(2) . . . . ?
F5 C51 C13 F21 -3(3) . . . . ?
F5 C51 C7 C55 -178(2) . . . . ?
F21 C13 C53 C27 -178(2) . . . . ?

_olex2_date_sample_data_collection 2022-04-21
_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 1.747
_oxdiff_exptl_absorpt_empirical_full_min 0.707
####################################################################### 
# 
# 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_cr1149
_database_code_depnum_ccdc_archive 'CCDC 2242846'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2022-11-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H44 Fe2 P5, B C24 F20, 0.5[CH2Cl2]'
_chemical_formula_sum            'C51.50 H45 B Cl F20 Fe2 P5'
_chemical_formula_weight         1356.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         C51H44BF20P5Fe2
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'
Cl Cl 0.3639 0.7018 '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'

_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                   15.6478(3)
_cell_length_b                   19.8608(3)
_cell_length_c                   18.1588(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.7420(10)
_cell_angle_gamma                90
_cell_volume                     5457.58(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22791
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      71.5080
_cell_measurement_theta_min      2.2590
_shelx_estimated_absorpt_T_max   0.677
_shelx_estimated_absorpt_T_min   0.234
_exptl_absorpt_coefficient_mu    7.058
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.274
_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 green'
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2732
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -2 12 0.0903
9 -2 1 0.1165
8 0 -10 0.1156
-10 1 4 0.0909
-10 2 0 0.0949
2 2 -12 0.1192
4 12 -1 0.0551
1 13 2 0.0494
-7 -9 4 0.0836
8 -5 -9 0.1110
-2 -13 -2 0.0608
-5 9 7 0.0780
2 -12 2 0.0276
-3 12 0 0.0313
0 12 -4 0.0317
-6 10 1 0.0455
0 11 -6 0.0530
-4 -4 -8 0.1430
1 -13 2 0.0209

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
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
-1.5208 -2.1307 11.5671 0.1748 0.7435 0.6454
9.4512 -2.3673 0.8360 0.1843 0.7634 -0.6190
7.5431 0.3689 -9.8540 -0.0368 -0.1697 -0.9848
-10.0177 1.3749 4.3982 -0.1030 -0.4180 0.9026
-9.6532 2.2553 -0.0963 -0.1750 -0.7237 0.6676
1.5325 2.1284 -11.5688 -0.1747 -0.7428 -0.6463
3.5469 12.0670 -0.6222 -0.9371 0.2245 -0.2673
1.0366 12.5490 1.9884 -0.9723 0.2317 0.0295
-6.6152 -9.4195 4.3082 0.7347 -0.1778 0.6547
7.5337 -4.7130 -8.6204 0.3587 -0.0818 -0.9299
-1.5023 -12.5451 -1.5246 0.9724 -0.2319 0.0245
-4.8683 9.3214 7.0802 -0.7176 0.1684 0.6758
1.7339 -12.3206 2.2063 0.9580 0.2855 -0.0256
-3.4868 11.9989 -0.3517 -0.9315 -0.2785 0.2339
-0.1289 12.1546 -3.7571 -0.9464 -0.2813 -0.1586
-6.3281 9.9657 0.5582 -0.7729 -0.4235 0.4725
-0.2399 10.8682 -6.0617 -0.8485 -0.4612 -0.2596
-4.4206 -3.7478 -8.4116 0.2840 -0.9547 -0.0890
1.0438 -12.6485 1.5282 0.9829 0.1838 -0.0096

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52174
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.122
_diffrn_reflns_theta_min         2.920
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 123.00   0.50    1.00    --   74.42  30.00 150.00   82
  2  ω     62.00 108.00   0.50    1.00    --   60.79  30.00  90.00   92
  3  ω     63.00 102.00   0.50    1.00    --   60.79  30.00 -30.00   78
  4  ω     89.00 124.00   0.50    1.00    --   74.37  30.00-120.00   70
  5  ω     78.00 120.00   0.50    1.00    --   74.37  30.00-150.00   84
  6  ω     72.00  97.00   0.50    1.00    --   74.37 137.00-148.00   50
  7  ω     19.00  90.00   0.50    1.00    --   60.79-125.00  30.00  142
  8  ω     46.00  71.00   0.50    1.00    --   74.37-133.00 -34.00   50
  9  ω     26.00  98.00   0.50    1.00    --   60.79-137.00 148.00  144
 10  ω     47.00  72.00   0.50    1.00    --   74.37-137.00 148.00   50
 11  ω     34.00  60.00   0.50    1.00    --   60.79-133.00 -34.00   52
 12  ω     34.00 102.00   0.50    1.00    --   74.37-125.00 -90.00  136
 13  ω     36.00  67.00   0.50    1.00    --   74.37 -95.00-180.00   62
 14  ω    -59.00 -22.00   0.50    1.00    --  -61.39 137.00-148.00   74
 15  ω    -95.00 -63.00   0.50    1.00    --  -61.39 137.00-148.00   64
 16  ω   -113.00 -59.00   0.50    1.00    --  -75.28 137.00-148.00  108
 17  ω   -104.00 -35.00   0.50    1.00    --  -75.28 125.00 -60.00  138
 18  ω    -96.00 -62.00   0.50    1.00    --  -75.28 133.00  33.00   68
 19  ω    -94.00 -69.00   0.50    1.00    --  -74.96 133.00  33.00   50
 20  ω    -95.00 -21.00   0.50    1.00    --  -61.39 133.00  33.00  148
 21  ω   -104.00 -32.00   0.50    1.00    --  -75.28 125.00   0.00  144
 22  ω   -111.00 -65.00   0.50    1.00    --  -61.39 -30.00   0.00   92
 23  ω   -113.00 -75.00   0.50    1.00    --  -75.28-125.00 -60.00   76
 24  ω   -118.00 -93.00   0.50    1.00    --  -75.28-133.00 -34.00   50
 25  ω   -118.00 -93.00   0.50    1.00    --  -74.96-133.00 -34.00   50
 26  ω   -119.00 -76.00   0.50    1.00    --  -74.96-125.00  30.00   86
 27  ω   -114.00 -66.00   0.50    1.00    --  -75.28-137.00 148.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0000109000
_diffrn_orient_matrix_UB_12      -0.0776126000
_diffrn_orient_matrix_UB_13      0.0008182000
_diffrn_orient_matrix_UB_21      0.0743602000
_diffrn_orient_matrix_UB_22      0.0005689000
_diffrn_orient_matrix_UB_23      0.0741622000
_diffrn_orient_matrix_UB_31      -0.0694658000
_diffrn_orient_matrix_UB_32      0.0006779000
_diffrn_orient_matrix_UB_33      0.0467905000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8525
_reflns_number_total             10344
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         10344
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.098
_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)+(0.0756P)²+1.4782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C13 \\sim C47 \\sim C51 \\sim C23 \\sim C53 \\sim C25: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
2. Others
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Sof(P2A)=Sof(P1A)=Sof(P5A)=Sof(P4A)=Sof(P3A)=1-FVAR(2)
 Sof(P3)=Sof(P4)=Sof(P2)=Sof(P1)=Sof(P5)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C50(H50)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C35(H35A,H35B,H35C), C19(H19A,H19B,H19C), C5(H5A,H5B,
 H5C), C41(H41A,H41B,H41C), C21(H21A,H21B,H21C), C43(H43A,H43B,H43C), C11(H11A,
 H11B,H11C), C45(H45A,H45B,H45C), C23(H23A,H23B,H23C), C47(H47A,H47B,H47C),
 C3(H3A,H3B,H3C), C49(H49A,H49B,H49C), C25(H25A,H25B,H25C), C51(H51A,H51B,H51C),
  C13(H13A,H13B,H13C), C53(H53A,H53B,H53C)
;
_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
Fe2 Fe 0.66039(3) 0.71500(2) 0.59626(2) 0.03068(12) Uani 1 1 d . . . . .
Fe1 Fe 0.73824(3) 0.85852(2) 0.61471(2) 0.03489(12) Uani 1 1 d . . . . .
P3 P 0.8017(5) 0.7557(4) 0.6782(4) 0.0404(10) Uani 0.60(2) 1 d . . P A 1
P4 P 0.6821(5) 0.7931(4) 0.7008(4) 0.0418(9) Uani 0.60(2) 1 d . . P A 1
P2 P 0.7812(6) 0.7614(4) 0.5553(5) 0.0454(12) Uani 0.60(2) 1 d . . P A 1
P1 P 0.6518(6) 0.8043(5) 0.5049(6) 0.0480(13) Uani 0.60(2) 1 d . . P A 1
P5 P 0.5918(3) 0.8202(2) 0.5958(4) 0.0392(9) Uani 0.60(2) 1 d . . P A 1
F1 F 0.12675(10) 0.90652(8) 0.41507(8) 0.0375(4) Uani 1 1 d . . . . .
F4 F 0.30228(11) 0.86712(8) 0.44867(9) 0.0376(4) Uani 1 1 d . . . . .
F6 F 0.35052(11) 0.79378(8) 0.58159(9) 0.0398(4) Uani 1 1 d . . . . .
F8 F -0.01427(11) 0.71176(8) 0.47981(9) 0.0412(4) Uani 1 1 d . . . . .
F10 F 0.08391(11) 0.91451(8) 0.56164(9) 0.0399(4) Uani 1 1 d . . . . .
F12 F 0.12821(12) 0.66843(8) 0.41495(9) 0.0440(4) Uani 1 1 d . . . . .
F14 F 0.27802(11) 0.65967(8) 0.54318(9) 0.0406(4) Uani 1 1 d . . . . .
F16 F 0.05282(11) 0.78566(8) 0.61234(9) 0.0422(4) Uani 1 1 d . . . . .
F18 F -0.02106(11) 0.93929(9) 0.31296(9) 0.0451(4) Uani 1 1 d . . . . .
F20 F -0.17043(11) 0.86295(9) 0.29805(9) 0.0470(4) Uani 1 1 d . . . . .
F5 F -0.16248(11) 0.74842(9) 0.38134(10) 0.0468(4) Uani 1 1 d . . . . .
F11 F 0.43348(12) 0.87768(9) 0.69170(10) 0.0498(4) Uani 1 1 d . . . . .
F3 F 0.16743(13) 0.99458(9) 0.67287(10) 0.0525(5) Uani 1 1 d . . . . .
F13 F 0.18452(13) 0.63861(9) 0.29208(10) 0.0545(5) Uani 1 1 d . . . . .
F7 F 0.35464(13) 0.83711(9) 0.32643(10) 0.0519(5) Uani 1 1 d . . . . .
F15 F 0.27589(13) 0.57286(9) 0.65321(11) 0.0544(5) Uani 1 1 d . . . . .
F2 F 0.05249(14) 0.69771(10) 0.72285(11) 0.0564(5) Uani 1 1 d . . . . .
F17 F 0.29835(13) 0.72305(10) 0.24570(10) 0.0552(5) Uani 1 1 d . . . . .
F9 F 0.34129(14) 0.97686(9) 0.74170(10) 0.0556(5) Uani 1 1 d . . . . .
F19 F 0.16580(15) 0.59060(10) 0.74630(11) 0.0629(6) Uani 1 1 d . . . . .
C1 C 0.06506(18) 0.80835(13) 0.45499(14) 0.0309(6) Uani 1 1 d . . . . .
C4 C 0.16337(18) 0.72706(14) 0.57002(15) 0.0330(6) Uani 1 1 d . . . . .
C6 C 0.21299(18) 0.84919(13) 0.56486(14) 0.0309(6) Uani 1 1 d . . . . .
C8 C 0.05603(18) 0.86531(14) 0.40916(15) 0.0330(6) Uani 1 1 d . . . . .
C10 C -0.01968(19) 0.88407(14) 0.35596(14) 0.0342(6) Uani 1 1 d . . . . .
C12 C 0.30221(19) 0.84425(14) 0.60085(14) 0.0336(6) Uani 1 1 d . . . . .
C14 C 0.27054(19) 0.80881(14) 0.41368(15) 0.0341(6) Uani 1 1 d . . . . .
C16 C -0.09387(18) 0.84504(15) 0.34756(15) 0.0357(6) Uani 1 1 d . . . . .
C18 C 0.66913(18) 0.61923(13) 0.64476(15) 0.0323(6) Uani 1 1 d . . . . .
H18 H 0.713890 0.606568 0.688543 0.039 Uiso 1 1 calc R U . . .
C20 C 0.6758(2) 0.61256(14) 0.56752(15) 0.0356(6) Uani 1 1 d . . . . .
C22 C 0.17136(18) 0.90227(14) 0.59128(14) 0.0332(6) Uani 1 1 d . . . . .
C24 C 0.2128(2) 0.94517(14) 0.64896(16) 0.0382(6) Uani 1 1 d . . . . .
C26 C 0.21321(18) 0.76838(13) 0.44042(14) 0.0318(6) Uani 1 1 d . . . . .
C28 C 0.1093(2) 0.73288(14) 0.61954(16) 0.0375(6) Uani 1 1 d . . . . .
C30 C -0.01157(19) 0.76988(14) 0.44201(14) 0.0336(6) Uani 1 1 d . . . . .
C32 C 0.58680(18) 0.64721(14) 0.64632(14) 0.0324(6) Uani 1 1 d . . . . .
C34 C 0.2190(2) 0.67187(14) 0.58488(15) 0.0365(6) Uani 1 1 d . . . . .
C36 C 0.34673(19) 0.88658(15) 0.65823(15) 0.0373(6) Uani 1 1 d . . . . .
C38 C -0.08987(19) 0.78752(14) 0.39000(15) 0.0360(6) Uani 1 1 d . . . . .
C40 C 0.18663(19) 0.71115(14) 0.39621(15) 0.0360(6) Uani 1 1 d . . . . .
C42 C 0.2986(2) 0.79446(15) 0.34912(16) 0.0393(6) Uani 1 1 d . . . . .
C44 C 0.54560(19) 0.64900(14) 0.71412(15) 0.0352(6) Uani 1 1 d . . . . .
C46 C 0.8188(2) 0.92907(15) 0.57841(17) 0.0414(7) Uani 1 1 d . . . . .
C48 C 0.7105(2) 0.95821(14) 0.63852(18) 0.0461(8) Uani 1 1 d . . . . .
C50 C 0.54221(19) 0.66123(15) 0.56941(15) 0.0371(6) Uani 1 1 d . . . . .
H50 H 0.485754 0.681881 0.553380 0.044 Uiso 1 1 calc R U . . .
C52 C 0.3007(2) 0.93682(14) 0.68332(15) 0.0390(6) Uani 1 1 d . . . . .
C54 C 0.5946(2) 0.63974(14) 0.51946(15) 0.0369(6) Uani 1 1 d . . . . .
C27 C 0.8532(2) 0.91676(14) 0.65855(17) 0.0432(7) Uani 1 1 d . . . . .
C7 C 0.2137(2) 0.69503(16) 0.33149(16) 0.0420(7) Uani 1 1 d . . . . .
C29 C 0.2203(2) 0.62611(15) 0.64274(18) 0.0435(7) Uani 1 1 d . . . . .
C15 C 0.4827(2) 0.70858(16) 0.71055(18) 0.0453(7) Uani 1 1 d . . . . .
H15A H 0.516110 0.750761 0.714611 0.068 Uiso 1 1 calc R U . . .
H15B H 0.454329 0.705513 0.752707 0.068 Uiso 1 1 calc R U . . .
H15C H 0.437467 0.707646 0.662038 0.068 Uiso 1 1 calc R U . . .
C31 C 0.2707(2) 0.73740(16) 0.30827(16) 0.0424(7) Uani 1 1 d . . . . .
C2 C 0.7315(2) 0.95455(14) 0.56598(17) 0.0424(7) Uani 1 1 d . . . . .
C33 C 0.1080(2) 0.68824(16) 0.67760(17) 0.0444(7) Uani 1 1 d . . . . .
C17 C 0.7852(2) 0.93416(15) 0.69503(17) 0.0454(8) Uani 1 1 d . . . . .
C35 C 0.6153(2) 0.64849(17) 0.78986(15) 0.0412(7) Uani 1 1 d . . . . .
H35A H 0.652561 0.608451 0.792729 0.062 Uiso 1 1 calc R U . . .
H35B H 0.586168 0.647688 0.831687 0.062 Uiso 1 1 calc R U . . .
H35C H 0.651901 0.689018 0.793922 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5522(2) 0.63819(17) 0.43272(16) 0.0486(8) Uani 1 1 d . . . . .
C37 C 0.7530(2) 0.57006(15) 0.55353(17) 0.0440(7) Uani 1 1 d . . . . .
C19 C 0.4907(2) 0.58388(17) 0.70753(18) 0.0468(7) Uani 1 1 d . . . . .
H19A H 0.446199 0.583314 0.658559 0.070 Uiso 1 1 calc R U . . .
H19B H 0.461185 0.582087 0.749075 0.070 Uiso 1 1 calc R U . . .
H19C H 0.529707 0.544804 0.710778 0.070 Uiso 1 1 calc R U . . .
C39 C 0.1647(2) 0.63473(16) 0.68935(17) 0.0472(8) Uani 1 1 d . . . . .
C5 C 0.8691(2) 0.92096(17) 0.51888(19) 0.0504(8) Uani 1 1 d . . . . .
H5A H 0.911320 0.883837 0.533118 0.076 Uiso 1 1 calc R U . . .
H5B H 0.901016 0.962695 0.514916 0.076 Uiso 1 1 calc R U . . .
H5C H 0.827777 0.911044 0.469696 0.076 Uiso 1 1 calc R U . . .
C41 C 0.6736(3) 0.97717(17) 0.49175(19) 0.0553(9) Uani 1 1 d . . . . .
H41A H 0.684160 0.948841 0.450754 0.083 Uiso 1 1 calc R U . . .
H41B H 0.687079 1.024161 0.482613 0.083 Uiso 1 1 calc R U . . .
H41C H 0.611584 0.973412 0.493035 0.083 Uiso 1 1 calc R U . . .
B1 B 0.1633(2) 0.78786(15) 0.50773(17) 0.0315(6) Uani 1 1 d . . . . .
C21 C 0.7941(3) 0.93023(18) 0.77942(18) 0.0649(11) Uani 1 1 d . . . . .
H21A H 0.735176 0.928632 0.788881 0.097 Uiso 1 1 calc R U . . .
H21B H 0.825795 0.969976 0.804371 0.097 Uiso 1 1 calc R U . . .
H21C H 0.826992 0.889517 0.799958 0.097 Uiso 1 1 calc R U . . .
C43 C 0.6280(3) 0.98649(18) 0.6528(2) 0.0645(11) Uani 1 1 d . . . . .
H43A H 0.577881 0.976129 0.609552 0.097 Uiso 1 1 calc R U . . .
H43B H 0.633887 1.035420 0.659026 0.097 Uiso 1 1 calc R U . . .
H43C H 0.617903 0.966515 0.699223 0.097 Uiso 1 1 calc R U . . .
C11 C 0.9443(2) 0.89379(19) 0.6975(2) 0.0584(9) Uani 1 1 d . . . . .
H11A H 0.943320 0.870649 0.744956 0.088 Uiso 1 1 calc R U . . .
H11B H 0.983752 0.932830 0.709032 0.088 Uiso 1 1 calc R U . . .
H11C H 0.965634 0.862817 0.664131 0.088 Uiso 1 1 calc R U . . .
C45 C 0.8361(3) 0.5767(2) 0.6197(2) 0.0774(14) Uani 1 1 d . . . . .
H45A H 0.855082 0.623865 0.624947 0.116 Uiso 1 1 calc R U . . .
H45B H 0.883510 0.548862 0.609358 0.116 Uiso 1 1 calc R U . . .
H45C H 0.822912 0.561572 0.666947 0.116 Uiso 1 1 calc R U . . .
C23 C 0.4664(7) 0.6724(5) 0.4126(5) 0.060(2) Uani 0.756(13) 1 d . U P B 1
H23A H 0.424764 0.648263 0.435314 0.090 Uiso 0.756(13) 1 calc R U P B 1
H23B H 0.443643 0.673193 0.357138 0.090 Uiso 0.756(13) 1 calc R U P B 1
H23C H 0.473435 0.718659 0.432064 0.090 Uiso 0.756(13) 1 calc R U P B 1
C47 C 0.6116(5) 0.6706(4) 0.3833(3) 0.0515(16) Uani 0.756(13) 1 d . U P B 1
H47A H 0.606415 0.719738 0.384138 0.077 Uiso 0.756(13) 1 calc R U P B 1
H47B H 0.591684 0.654483 0.330685 0.077 Uiso 0.756(13) 1 calc R U P B 1
H47C H 0.673371 0.657581 0.404466 0.077 Uiso 0.756(13) 1 calc R U P B 1
C3 C 0.7827(3) 0.5844(3) 0.4822(2) 0.0796(14) Uani 1 1 d . . . . .
H3A H 0.734199 0.574892 0.437416 0.119 Uiso 1 1 calc R U . . .
H3B H 0.833449 0.555762 0.481271 0.119 Uiso 1 1 calc R U . . .
H3C H 0.799843 0.631825 0.481757 0.119 Uiso 1 1 calc R U . . .
C49 C 0.7243(4) 0.4958(2) 0.5552(3) 0.0908(15) Uani 1 1 d . . . . .
H49A H 0.704753 0.487555 0.601584 0.136 Uiso 1 1 calc R U . . .
H49B H 0.774382 0.466323 0.554718 0.136 Uiso 1 1 calc R U . . .
H49C H 0.675634 0.486460 0.510484 0.136 Uiso 1 1 calc R U . . .
C25 C 0.5386(5) 0.5626(3) 0.4100(3) 0.061(2) Uani 0.756(13) 1 d . U P B 1
H25A H 0.596052 0.541708 0.412507 0.091 Uiso 0.756(13) 1 calc R U P B 1
H25B H 0.501024 0.558994 0.357933 0.091 Uiso 0.756(13) 1 calc R U P B 1
H25C H 0.510207 0.539409 0.445091 0.091 Uiso 0.756(13) 1 calc R U P B 1
C51 C 0.477(2) 0.7027(14) 0.4103(17) 0.059(6) Uani 0.244(13) 1 d . U P B 2
H51A H 0.431680 0.696979 0.438294 0.089 Uiso 0.244(13) 1 calc R U P B 2
H51B H 0.449337 0.702219 0.355463 0.089 Uiso 0.244(13) 1 calc R U P B 2
H51C H 0.507420 0.745787 0.424354 0.089 Uiso 0.244(13) 1 calc R U P B 2
C13 C 0.5997(13) 0.6376(14) 0.3772(10) 0.048(5) Uani 0.244(13) 1 d . U P B 2
H13A H 0.642193 0.674851 0.386442 0.073 Uiso 0.244(13) 1 calc R U P B 2
H13B H 0.558878 0.642746 0.326781 0.073 Uiso 0.244(13) 1 calc R U P B 2
H13C H 0.631451 0.594797 0.379557 0.073 Uiso 0.244(13) 1 calc R U P B 2
C53 C 0.4811(16) 0.5768(11) 0.4254(9) 0.071(6) Uani 0.244(13) 1 d . U P B 2
H53A H 0.512843 0.533992 0.437313 0.106 Uiso 0.244(13) 1 calc R U P B 2
H53B H 0.443300 0.575225 0.373336 0.106 Uiso 0.244(13) 1 calc R U P B 2
H53C H 0.444558 0.584236 0.461182 0.106 Uiso 0.244(13) 1 calc R U P B 2
P2A P 0.6742(10) 0.7977(8) 0.5035(8) 0.047(2) Uani 0.40(2) 1 d . . P A 2
P1A P 0.5840(5) 0.8236(4) 0.5709(9) 0.0672(18) Uani 0.40(2) 1 d . . P A 2
P5A P 0.6603(11) 0.8007(8) 0.6868(8) 0.055(2) Uani 0.40(2) 1 d . . P A 2
P4A P 0.7817(10) 0.7613(7) 0.6795(8) 0.055(2) Uani 0.40(2) 1 d . . P A 2
P3A P 0.7936(11) 0.7612(7) 0.5678(9) 0.059(3) Uani 0.40(2) 1 d . . 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
Fe2 P4 2.408(9) . ?
Fe2 P2 2.385(6) . ?
Fe2 P1 2.408(10) . ?
Fe2 P5 2.348(4) . ?
Fe2 C18 2.086(3) . ?
Fe2 C20 2.129(3) . ?
Fe2 C32 2.121(3) . ?
Fe2 C50 2.083(3) . ?
Fe2 C54 2.123(3) . ?
Fe2 P2A 2.402(14) . ?
Fe2 P5A 2.367(13) . ?
Fe2 P4A 2.296(13) . ?
Fe1 P4 2.367(8) . ?
Fe1 P1 2.365(11) . ?
Fe1 P5 2.356(4) . ?
Fe1 C46 2.100(3) . ?
Fe1 C48 2.095(3) . ?
Fe1 C27 2.116(3) . ?
Fe1 C2 2.094(3) . ?
Fe1 C17 2.093(3) . ?
Fe1 P2A 2.348(15) . ?
Fe1 P5A 2.308(14) . ?
Fe1 P4A 2.273(13) . ?
Fe1 P3A 2.364(14) . ?
P3 P4 2.148(11) . ?
P3 P2 2.174(11) . ?
P4 P5 2.133(7) . ?
P2 P1 2.173(13) . ?
P1 P5 2.120(9) . ?
F1 C8 1.358(3) . ?
F4 C14 1.353(3) . ?
F6 C12 1.354(3) . ?
F8 C30 1.349(3) . ?
F10 C22 1.359(3) . ?
F12 C40 1.353(3) . ?
F14 C34 1.357(3) . ?
F16 C28 1.356(3) . ?
F18 C10 1.343(3) . ?
F20 C16 1.350(3) . ?
F5 C38 1.352(3) . ?
F11 C36 1.350(3) . ?
F3 C24 1.346(3) . ?
F13 C7 1.345(3) . ?
F7 C42 1.356(3) . ?
F15 C29 1.352(3) . ?
F2 C33 1.352(3) . ?
F17 C31 1.346(3) . ?
F9 C52 1.348(3) . ?
F19 C39 1.352(3) . ?
C1 C8 1.390(4) . ?
C1 C30 1.390(4) . ?
C1 B1 1.642(4) . ?
C4 C28 1.387(4) . ?
C4 C34 1.383(4) . ?
C4 B1 1.654(4) . ?
C6 C12 1.386(4) . ?
C6 C22 1.387(4) . ?
C6 B1 1.660(4) . ?
C8 C10 1.376(4) . ?
C10 C16 1.372(4) . ?
C12 C36 1.381(4) . ?
C14 C26 1.381(4) . ?
C14 C42 1.382(4) . ?
C16 C38 1.370(4) . ?
C18 H18 0.9500 . ?
C18 C20 1.439(4) . ?
C18 C32 1.410(4) . ?
C20 C54 1.451(4) . ?
C20 C37 1.547(4) . ?
C22 C24 1.377(4) . ?
C24 C52 1.369(4) . ?
C26 C40 1.393(4) . ?
C26 B1 1.655(4) . ?
C28 C33 1.382(4) . ?
C30 C38 1.388(4) . ?
C32 C44 1.529(4) . ?
C32 C50 1.421(4) . ?
C34 C29 1.385(4) . ?
C36 C52 1.374(4) . ?
C40 C7 1.385(4) . ?
C42 C31 1.364(4) . ?
C44 C15 1.530(4) . ?
C44 C35 1.522(4) . ?
C44 C19 1.541(4) . ?
C46 C27 1.438(4) . ?
C46 C2 1.420(5) . ?
C46 C5 1.499(4) . ?
C48 C2 1.438(4) . ?
C48 C17 1.427(5) . ?
C48 C43 1.490(5) . ?
C50 H50 0.9500 . ?
C50 C54 1.433(4) . ?
C54 C9 1.546(4) . ?
C27 C17 1.431(4) . ?
C27 C11 1.493(5) . ?
C7 C31 1.368(4) . ?
C29 C39 1.371(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C2 C41 1.489(5) . ?
C33 C39 1.366(5) . ?
C17 C21 1.505(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C9 C23 1.465(11) . ?
C9 C47 1.584(8) . ?
C9 C25 1.558(6) . ?
C9 C51 1.72(3) . ?
C9 C13 1.396(19) . ?
C9 C53 1.633(19) . ?
C37 C45 1.535(5) . ?
C37 C3 1.510(4) . ?
C37 C49 1.544(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
P2A P1A 2.153(14) . ?
P2A P3A 2.07(2) . ?
P1A P5A 2.187(10) . ?
P5A P4A 2.089(16) . ?
P4A P3A 2.083(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
P4 Fe2 P1 92.3(3) . . ?
P2 Fe2 P4 91.9(3) . . ?
P2 Fe2 P1 53.9(3) . . ?
P5 Fe2 P4 53.28(17) . . ?
P5 Fe2 P2 93.1(2) . . ?
P5 Fe2 P1 52.9(2) . . ?
C18 Fe2 P4 105.88(19) . . ?
C18 Fe2 P2 120.8(2) . . ?
C18 Fe2 P1 161.5(2) . . ?
C18 Fe2 P5 142.52(14) . . ?
C18 Fe2 C20 39.91(10) . . ?
C18 Fe2 C32 39.15(11) . . ?
C18 Fe2 C54 66.68(10) . . ?
C18 Fe2 P2A 155.8(4) . . ?
C18 Fe2 P5A 112.0(4) . . ?
C18 Fe2 P4A 97.6(3) . . ?
C20 Fe2 P4 143.77(18) . . ?
C20 Fe2 P2 98.3(2) . . ?
C20 Fe2 P1 121.6(2) . . ?
C20 Fe2 P5 158.38(16) . . ?
C20 Fe2 P2A 116.4(4) . . ?
C20 Fe2 P5A 151.4(4) . . ?
C20 Fe2 P4A 114.7(4) . . ?
C32 Fe2 P4 93.1(2) . . ?
C32 Fe2 P2 159.8(2) . . ?
C32 Fe2 P1 145.2(3) . . ?
C32 Fe2 P5 105.58(12) . . ?
C32 Fe2 C20 66.82(10) . . ?
C32 Fe2 C54 67.00(10) . . ?
C32 Fe2 P2A 152.9(4) . . ?
C32 Fe2 P5A 93.6(3) . . ?
C32 Fe2 P4A 114.8(4) . . ?
C50 Fe2 P4 117.0(2) . . ?
C50 Fe2 P2 148.4(2) . . ?
C50 Fe2 P1 109.0(3) . . ?
C50 Fe2 P5 94.44(13) . . ?
C50 Fe2 C18 65.81(11) . . ?
C50 Fe2 C20 66.56(12) . . ?
C50 Fe2 C32 39.50(10) . . ?
C50 Fe2 C54 39.83(11) . . ?
C50 Fe2 P2A 114.8(4) . . ?
C50 Fe2 P5A 112.0(4) . . ?
C50 Fe2 P4A 153.5(4) . . ?
C54 Fe2 P4 156.8(2) . . ?
C54 Fe2 P2 110.9(2) . . ?
C54 Fe2 P1 97.6(3) . . ?
C54 Fe2 P5 118.64(17) . . ?
C54 Fe2 C20 39.90(11) . . ?
C54 Fe2 P2A 97.8(4) . . ?
C54 Fe2 P5A 151.3(4) . . ?
C54 Fe2 P4A 153.6(4) . . ?
P5A Fe2 P2A 90.7(4) . . ?
P4A Fe2 P2A 88.9(5) . . ?
P4A Fe2 P5A 53.2(4) . . ?
P1 Fe1 P4 94.5(3) . . ?
P5 Fe1 P4 53.70(17) . . ?
P5 Fe1 P1 53.4(2) . . ?
C46 Fe1 P4 157.9(2) . . ?
C46 Fe1 P1 107.4(3) . . ?
C46 Fe1 P5 144.03(17) . . ?
C46 Fe1 C27 39.89(11) . . ?
C46 Fe1 P2A 103.4(4) . . ?
C46 Fe1 P5A 162.8(3) . . ?
C46 Fe1 P4A 127.2(4) . . ?
C46 Fe1 P3A 97.4(3) . . ?
C48 Fe1 P4 104.5(2) . . ?
C48 Fe1 P1 120.0(2) . . ?
C48 Fe1 P5 95.19(13) . . ?
C48 Fe1 C46 66.83(11) . . ?
C48 Fe1 C27 66.84(13) . . ?
C48 Fe1 P2A 126.7(4) . . ?
C48 Fe1 P5A 100.7(4) . . ?
C48 Fe1 P4A 138.3(4) . . ?
C48 Fe1 P3A 164.0(3) . . ?
C27 Fe1 P4 118.3(2) . . ?
C27 Fe1 P1 144.6(3) . . ?
C27 Fe1 P5 159.01(14) . . ?
C27 Fe1 P2A 137.8(4) . . ?
C27 Fe1 P5A 125.4(4) . . ?
C27 Fe1 P4A 99.0(3) . . ?
C27 Fe1 P3A 103.2(4) . . ?
C2 Fe1 P4 142.3(2) . . ?
C2 Fe1 P1 95.9(3) . . ?
C2 Fe1 P5 106.88(16) . . ?
C2 Fe1 C46 39.57(12) . . ?
C2 Fe1 C48 40.16(11) . . ?
C2 Fe1 C27 66.90(13) . . ?
C2 Fe1 P2A 98.1(4) . . ?
C2 Fe1 P5A 135.7(4) . . ?
C2 Fe1 P4A 165.6(4) . . ?
C2 Fe1 P3A 125.2(3) . . ?
C17 Fe1 P4 93.3(2) . . ?
C17 Fe1 P1 159.8(2) . . ?
C17 Fe1 P5 119.33(15) . . ?
C17 Fe1 C46 66.87(11) . . ?
C17 Fe1 C48 39.86(13) . . ?
C17 Fe1 C27 39.74(12) . . ?
C17 Fe1 C2 67.14(12) . . ?
C17 Fe1 P2A 165.1(4) . . ?
C17 Fe1 P5A 96.0(3) . . ?
C17 Fe1 P4A 104.1(3) . . ?
C17 Fe1 P3A 137.9(5) . . ?
P2A Fe1 P3A 52.0(5) . . ?
P5A Fe1 P2A 93.5(5) . . ?
P5A Fe1 P3A 95.3(4) . . ?
P4A Fe1 P2A 90.8(5) . . ?
P4A Fe1 P5A 54.2(4) . . ?
P4A Fe1 P3A 53.3(4) . . ?
Fe1 P3 Fe2 78.1(2) . . ?
P4 P3 Fe2 62.5(3) . . ?
P4 P3 Fe1 61.9(3) . . ?
P4 P3 P2 105.7(4) . . ?
P2 P3 Fe2 61.5(3) . . ?
P2 P3 Fe1 62.2(3) . . ?
Fe1 P4 Fe2 80.5(2) . . ?
P3 P4 Fe2 65.2(3) . . ?
P3 P4 Fe1 64.9(3) . . ?
P5 P4 Fe2 61.9(2) . . ?
P5 P4 Fe1 62.9(2) . . ?
P5 P4 P3 109.1(4) . . ?
Fe2 P2 Fe1 80.5(2) . . ?
P3 P2 Fe2 65.3(2) . . ?
P3 P2 Fe1 64.1(3) . . ?
P1 P2 Fe2 63.6(3) . . ?
P1 P2 Fe1 62.3(3) . . ?
P1 P2 P3 109.3(4) . . ?
Fe1 P1 Fe2 80.5(3) . . ?
P2 P1 Fe2 62.5(3) . . ?
P2 P1 Fe1 63.3(3) . . ?
P5 P1 Fe2 62.1(3) . . ?
P5 P1 Fe1 63.1(3) . . ?
P5 P1 P2 106.3(5) . . ?
Fe2 P5 Fe1 81.95(11) . . ?
P4 P5 Fe2 64.8(3) . . ?
P4 P5 Fe1 63.4(3) . . ?
P1 P5 Fe2 65.0(3) . . ?
P1 P5 Fe1 63.5(3) . . ?
P1 P5 P4 109.6(4) . . ?
C8 C1 C30 113.2(3) . . ?
C8 C1 B1 119.2(2) . . ?
C30 C1 B1 127.0(2) . . ?
C28 C4 B1 119.2(2) . . ?
C34 C4 C28 113.4(2) . . ?
C34 C4 B1 127.1(2) . . ?
C12 C6 C22 113.3(2) . . ?
C12 C6 B1 119.9(2) . . ?
C22 C6 B1 126.0(2) . . ?
F1 C8 C1 119.1(2) . . ?
F1 C8 C10 115.5(2) . . ?
C10 C8 C1 125.4(3) . . ?
F18 C10 C8 120.9(3) . . ?
F18 C10 C16 120.6(2) . . ?
C16 C10 C8 118.6(3) . . ?
F6 C12 C6 119.5(2) . . ?
F6 C12 C36 116.0(2) . . ?
C36 C12 C6 124.5(3) . . ?
F4 C14 C26 121.8(2) . . ?
F4 C14 C42 114.6(2) . . ?
C26 C14 C42 123.6(3) . . ?
F20 C16 C10 120.5(3) . . ?
F20 C16 C38 120.0(3) . . ?
C38 C16 C10 119.5(3) . . ?
Fe2 C18 H18 123.4 . . ?
C20 C18 Fe2 71.68(15) . . ?
C20 C18 H18 124.8 . . ?
C32 C18 Fe2 71.77(15) . . ?
C32 C18 H18 124.8 . . ?
C32 C18 C20 110.5(2) . . ?
C18 C20 Fe2 68.41(15) . . ?
C18 C20 C54 106.4(2) . . ?
C18 C20 C37 117.7(2) . . ?
C54 C20 Fe2 69.82(16) . . ?
C54 C20 C37 134.9(2) . . ?
C37 C20 Fe2 134.7(2) . . ?
F10 C22 C6 120.9(2) . . ?
F10 C22 C24 114.9(2) . . ?
C24 C22 C6 124.2(3) . . ?
F3 C24 C22 120.8(3) . . ?
F3 C24 C52 119.5(3) . . ?
C52 C24 C22 119.7(3) . . ?
C14 C26 C40 113.4(2) . . ?
C14 C26 B1 126.5(2) . . ?
C40 C26 B1 119.3(2) . . ?
F16 C28 C4 119.5(2) . . ?
F16 C28 C33 115.7(2) . . ?
C33 C28 C4 124.8(3) . . ?
F8 C30 C1 121.4(2) . . ?
F8 C30 C38 115.2(2) . . ?
C38 C30 C1 123.4(3) . . ?
C18 C32 Fe2 69.08(15) . . ?
C18 C32 C44 126.9(2) . . ?
C18 C32 C50 106.3(2) . . ?
C44 C32 Fe2 135.8(2) . . ?
C50 C32 Fe2 68.82(16) . . ?
C50 C32 C44 125.8(3) . . ?
F14 C34 C4 121.1(2) . . ?
F14 C34 C29 115.2(3) . . ?
C4 C34 C29 123.7(3) . . ?
F11 C36 C12 121.1(3) . . ?
F11 C36 C52 119.8(3) . . ?
C52 C36 C12 119.1(3) . . ?
F5 C38 C16 119.8(3) . . ?
F5 C38 C30 120.3(3) . . ?
C16 C38 C30 119.9(3) . . ?
F12 C40 C26 119.3(2) . . ?
F12 C40 C7 116.2(2) . . ?
C7 C40 C26 124.5(3) . . ?
F7 C42 C14 119.9(3) . . ?
F7 C42 C31 119.7(2) . . ?
C31 C42 C14 120.4(3) . . ?
C32 C44 C15 112.5(2) . . ?
C32 C44 C19 105.0(2) . . ?
C15 C44 C19 107.8(2) . . ?
C35 C44 C32 112.1(2) . . ?
C35 C44 C15 110.4(2) . . ?
C35 C44 C19 108.8(2) . . ?
C27 C46 Fe1 70.66(16) . . ?
C27 C46 C5 125.5(3) . . ?
C2 C46 Fe1 70.00(16) . . ?
C2 C46 C27 108.6(3) . . ?
C2 C46 C5 125.7(3) . . ?
C5 C46 Fe1 128.5(2) . . ?
C2 C48 Fe1 69.87(16) . . ?
C2 C48 C43 126.0(3) . . ?
C17 C48 Fe1 69.96(17) . . ?
C17 C48 C2 107.8(3) . . ?
C17 C48 C43 126.1(3) . . ?
C43 C48 Fe1 128.8(2) . . ?
Fe2 C50 H50 123.5 . . ?
C32 C50 Fe2 71.68(16) . . ?
C32 C50 H50 124.9 . . ?
C32 C50 C54 110.3(3) . . ?
C54 C50 Fe2 71.59(16) . . ?
C54 C50 H50 124.9 . . ?
F9 C52 C24 120.3(3) . . ?
F9 C52 C36 120.5(3) . . ?
C24 C52 C36 119.2(3) . . ?
C20 C54 Fe2 70.28(16) . . ?
C20 C54 C9 133.5(3) . . ?
C50 C54 Fe2 68.57(16) . . ?
C50 C54 C20 106.5(2) . . ?
C50 C54 C9 119.0(3) . . ?
C9 C54 Fe2 133.9(2) . . ?
C46 C27 Fe1 69.44(18) . . ?
C46 C27 C11 126.7(3) . . ?
C17 C27 Fe1 69.25(18) . . ?
C17 C27 C46 107.2(3) . . ?
C17 C27 C11 125.9(3) . . ?
C11 C27 Fe1 129.0(2) . . ?
F13 C7 C40 120.6(3) . . ?
F13 C7 C31 120.5(2) . . ?
C31 C7 C40 118.9(3) . . ?
F15 C29 C34 120.3(3) . . ?
F15 C29 C39 119.9(3) . . ?
C39 C29 C34 119.8(3) . . ?
C44 C15 H15A 109.5 . . ?
C44 C15 H15B 109.5 . . ?
C44 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F17 C31 C42 120.5(3) . . ?
F17 C31 C7 120.3(3) . . ?
C42 C31 C7 119.2(2) . . ?
C46 C2 Fe1 70.43(16) . . ?
C46 C2 C48 107.9(3) . . ?
C46 C2 C41 126.2(3) . . ?
C48 C2 Fe1 69.98(16) . . ?
C48 C2 C41 125.9(3) . . ?
C41 C2 Fe1 127.7(2) . . ?
F2 C33 C28 120.7(3) . . ?
F2 C33 C39 120.3(3) . . ?
C39 C33 C28 118.9(3) . . ?
C48 C17 Fe1 70.18(17) . . ?
C48 C17 C27 108.5(3) . . ?
C48 C17 C21 126.5(3) . . ?
C27 C17 Fe1 71.01(16) . . ?
C27 C17 C21 124.9(3) . . ?
C21 C17 Fe1 126.7(2) . . ?
C44 C35 H35A 109.5 . . ?
C44 C35 H35B 109.5 . . ?
C44 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C54 C9 C47 114.1(3) . . ?
C54 C9 C25 106.5(3) . . ?
C54 C9 C51 108.5(10) . . ?
C54 C9 C53 101.8(6) . . ?
C23 C9 C54 111.9(4) . . ?
C23 C9 C47 107.6(5) . . ?
C23 C9 C25 109.1(5) . . ?
C25 C9 C47 107.5(4) . . ?
C13 C9 C54 124.5(8) . . ?
C13 C9 C51 107.1(13) . . ?
C13 C9 C53 114.3(10) . . ?
C53 C9 C51 97.3(13) . . ?
C45 C37 C20 111.5(2) . . ?
C45 C37 C49 105.0(3) . . ?
C3 C37 C20 117.5(3) . . ?
C3 C37 C45 105.7(3) . . ?
C3 C37 C49 110.6(3) . . ?
C49 C37 C20 105.9(3) . . ?
C44 C19 H19A 109.5 . . ?
C44 C19 H19B 109.5 . . ?
C44 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F19 C39 C29 120.3(3) . . ?
F19 C39 C33 120.4(3) . . ?
C33 C39 C29 119.3(3) . . ?
C46 C5 H5A 109.5 . . ?
C46 C5 H5B 109.5 . . ?
C46 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C41 H41A 109.5 . . ?
C2 C41 H41B 109.5 . . ?
C2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C1 B1 C4 114.7(2) . . ?
C1 B1 C6 113.8(2) . . ?
C1 B1 C26 100.1(2) . . ?
C4 B1 C6 100.9(2) . . ?
C4 B1 C26 114.6(2) . . ?
C26 B1 C6 113.5(2) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C48 C43 H43A 109.5 . . ?
C48 C43 H43B 109.5 . . ?
C48 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C27 C11 H11A 109.5 . . ?
C27 C11 H11B 109.5 . . ?
C27 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C37 C45 H45A 109.5 . . ?
C37 C45 H45B 109.5 . . ?
C37 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C9 C23 H23A 109.5 . . ?
C9 C23 H23B 109.5 . . ?
C9 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C47 H47A 109.5 . . ?
C9 C47 H47B 109.5 . . ?
C9 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C37 C3 H3A 109.5 . . ?
C37 C3 H3B 109.5 . . ?
C37 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C37 C49 H49A 109.5 . . ?
C37 C49 H49B 109.5 . . ?
C37 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C9 C25 H25A 109.5 . . ?
C9 C25 H25B 109.5 . . ?
C9 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C51 H51A 109.5 . . ?
C9 C51 H51B 109.5 . . ?
C9 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C53 H53A 109.5 . . ?
C9 C53 H53B 109.5 . . ?
C9 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Fe1 P2A Fe2 81.0(4) . . ?
P1A P2A Fe2 64.9(4) . . ?
P1A P2A Fe1 65.5(4) . . ?
P3A P2A Fe2 66.0(5) . . ?
P3A P2A Fe1 64.4(6) . . ?
P3A P2A P1A 113.0(7) . . ?
Fe1 P1A Fe2 78.1(2) . . ?
P2A P1A Fe2 62.5(4) . . ?
P2A P1A Fe1 61.1(4) . . ?
P2A P1A P5A 102.8(6) . . ?
P5A P1A Fe2 61.0(4) . . ?
P5A P1A Fe1 59.5(4) . . ?
Fe1 P5A Fe2 82.5(4) . . ?
P1A P5A Fe2 65.0(4) . . ?
P1A P5A Fe1 65.7(4) . . ?
P4A P5A Fe2 61.6(5) . . ?
P4A P5A Fe1 62.0(5) . . ?
P4A P5A P1A 107.4(7) . . ?
Fe1 P4A Fe2 84.9(4) . . ?
P5A P4A Fe2 65.2(5) . . ?
P5A P4A Fe1 63.7(5) . . ?
P3A P4A Fe2 67.8(6) . . ?
P3A P4A Fe1 65.6(6) . . ?
P3A P4A P5A 111.8(8) . . ?
Fe1 P3A Fe2 79.7(4) . . ?
P2A P3A Fe2 63.6(6) . . ?
P2A P3A Fe1 63.6(6) . . ?
P2A P3A P4A 104.9(7) . . ?
P4A P3A Fe2 60.2(5) . . ?
P4A P3A Fe1 61.1(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
Fe2 C18 C20 C54 -59.82(19) . . . . ?
Fe2 C18 C20 C37 130.3(3) . . . . ?
Fe2 C18 C32 C44 -132.3(3) . . . . ?
Fe2 C18 C32 C50 59.04(19) . . . . ?
Fe2 C20 C54 C50 -59.24(19) . . . . ?
Fe2 C20 C54 C9 132.5(3) . . . . ?
Fe2 C20 C37 C45 52.2(4) . . . . ?
Fe2 C20 C37 C3 -70.0(4) . . . . ?
Fe2 C20 C37 C49 165.9(3) . . . . ?
Fe2 C32 C44 C15 55.0(4) . . . . ?
Fe2 C32 C44 C35 -70.1(3) . . . . ?
Fe2 C32 C44 C19 172.0(2) . . . . ?
Fe2 C32 C50 C54 61.5(2) . . . . ?
Fe2 C50 C54 C20 60.35(19) . . . . ?
Fe2 C50 C54 C9 -129.4(3) . . . . ?
Fe2 C54 C9 C23 -76.0(5) . . . . ?
Fe2 C54 C9 C47 46.4(5) . . . . ?
Fe2 C54 C9 C25 164.9(4) . . . . ?
Fe2 C54 C9 C51 -54.0(12) . . . . ?
Fe2 C54 C9 C13 73.2(14) . . . . ?
Fe2 C54 C9 C53 -155.9(10) . . . . ?
Fe1 C46 C27 C17 -59.2(2) . . . . ?
Fe1 C46 C27 C11 124.0(3) . . . . ?
Fe1 C46 C2 C48 60.2(2) . . . . ?
Fe1 C46 C2 C41 -122.9(3) . . . . ?
Fe1 C48 C2 C46 -60.5(2) . . . . ?
Fe1 C48 C2 C41 122.6(3) . . . . ?
Fe1 C48 C17 C27 61.0(2) . . . . ?
Fe1 C48 C17 C21 -121.5(3) . . . . ?
Fe1 C27 C17 C48 -60.4(2) . . . . ?
Fe1 C27 C17 C21 122.0(3) . . . . ?
F1 C8 C10 F18 0.8(4) . . . . ?
F1 C8 C10 C16 -179.4(2) . . . . ?
F4 C14 C26 C40 179.0(2) . . . . ?
F4 C14 C26 B1 9.7(4) . . . . ?
F4 C14 C42 F7 1.0(4) . . . . ?
F4 C14 C42 C31 -179.4(3) . . . . ?
F6 C12 C36 F11 0.7(4) . . . . ?
F6 C12 C36 C52 -176.7(2) . . . . ?
F8 C30 C38 F5 1.6(4) . . . . ?
F8 C30 C38 C16 -178.8(2) . . . . ?
F10 C22 C24 F3 0.5(4) . . . . ?
F10 C22 C24 C52 179.3(2) . . . . ?
F12 C40 C7 F13 -2.0(4) . . . . ?
F12 C40 C7 C31 178.0(3) . . . . ?
F14 C34 C29 F15 -1.8(4) . . . . ?
F14 C34 C29 C39 178.5(3) . . . . ?
F16 C28 C33 F2 0.6(4) . . . . ?
F16 C28 C33 C39 -178.5(3) . . . . ?
F18 C10 C16 F20 -2.6(4) . . . . ?
F18 C10 C16 C38 177.5(2) . . . . ?
F20 C16 C38 F5 0.9(4) . . . . ?
F20 C16 C38 C30 -178.7(2) . . . . ?
F11 C36 C52 F9 -0.8(4) . . . . ?
F11 C36 C52 C24 -179.9(2) . . . . ?
F3 C24 C52 F9 1.4(4) . . . . ?
F3 C24 C52 C36 -179.5(2) . . . . ?
F13 C7 C31 F17 -0.1(5) . . . . ?
F13 C7 C31 C42 179.6(3) . . . . ?
F7 C42 C31 F17 0.1(5) . . . . ?
F7 C42 C31 C7 -179.6(3) . . . . ?
F15 C29 C39 F19 0.7(5) . . . . ?
F15 C29 C39 C33 -179.2(3) . . . . ?
F2 C33 C39 F19 0.1(5) . . . . ?
F2 C33 C39 C29 180.0(3) . . . . ?
C1 C8 C10 F18 -178.2(2) . . . . ?
C1 C8 C10 C16 1.6(4) . . . . ?
C1 C30 C38 F5 -178.7(2) . . . . ?
C1 C30 C38 C16 0.9(4) . . . . ?
C4 C28 C33 F2 -179.5(3) . . . . ?
C4 C28 C33 C39 1.4(5) . . . . ?
C4 C34 C29 F15 179.2(3) . . . . ?
C4 C34 C29 C39 -0.5(5) . . . . ?
C6 C12 C36 F11 178.6(2) . . . . ?
C6 C12 C36 C52 1.1(4) . . . . ?
C6 C22 C24 F3 -178.3(2) . . . . ?
C6 C22 C24 C52 0.6(4) . . . . ?
C8 C1 C30 F8 178.1(2) . . . . ?
C8 C1 C30 C38 -1.6(4) . . . . ?
C8 C1 B1 C4 170.3(2) . . . . ?
C8 C1 B1 C6 54.9(3) . . . . ?
C8 C1 B1 C26 -66.5(3) . . . . ?
C8 C10 C16 F20 177.5(2) . . . . ?
C8 C10 C16 C38 -2.3(4) . . . . ?
C10 C16 C38 F5 -179.2(2) . . . . ?
C10 C16 C38 C30 1.2(4) . . . . ?
C12 C6 C22 F10 179.5(2) . . . . ?
C12 C6 C22 C24 -1.8(4) . . . . ?
C12 C6 B1 C1 -166.9(2) . . . . ?
C12 C6 B1 C4 69.8(3) . . . . ?
C12 C6 B1 C26 -53.3(3) . . . . ?
C12 C36 C52 F9 176.7(2) . . . . ?
C12 C36 C52 C24 -2.4(4) . . . . ?
C14 C26 C40 F12 -177.9(2) . . . . ?
C14 C26 C40 C7 -0.1(4) . . . . ?
C14 C26 B1 C1 100.4(3) . . . . ?
C14 C26 B1 C4 -136.5(3) . . . . ?
C14 C26 B1 C6 -21.2(4) . . . . ?
C14 C42 C31 F17 -179.5(3) . . . . ?
C14 C42 C31 C7 0.8(5) . . . . ?
C18 C20 C54 Fe2 58.91(18) . . . . ?
C18 C20 C54 C50 -0.3(3) . . . . ?
C18 C20 C54 C9 -168.6(3) . . . . ?
C18 C20 C37 C45 -34.0(4) . . . . ?
C18 C20 C37 C3 -156.2(3) . . . . ?
C18 C20 C37 C49 79.7(4) . . . . ?
C18 C32 C44 C15 152.5(3) . . . . ?
C18 C32 C44 C35 27.4(4) . . . . ?
C18 C32 C44 C19 -90.5(3) . . . . ?
C18 C32 C50 Fe2 -59.21(19) . . . . ?
C18 C32 C50 C54 2.3(3) . . . . ?
C20 C18 C32 Fe2 -61.56(19) . . . . ?
C20 C18 C32 C44 166.2(3) . . . . ?
C20 C18 C32 C50 -2.5(3) . . . . ?
C20 C54 C9 C23 178.4(5) . . . . ?
C20 C54 C9 C47 -59.2(5) . . . . ?
C20 C54 C9 C25 59.3(5) . . . . ?
C20 C54 C9 C51 -159.6(12) . . . . ?
C20 C54 C9 C13 -32.4(14) . . . . ?
C20 C54 C9 C53 98.5(11) . . . . ?
C22 C6 C12 F6 178.7(2) . . . . ?
C22 C6 C12 C36 0.9(4) . . . . ?
C22 C6 B1 C1 24.2(3) . . . . ?
C22 C6 B1 C4 -99.1(3) . . . . ?
C22 C6 B1 C26 137.8(3) . . . . ?
C22 C24 C52 F9 -177.5(2) . . . . ?
C22 C24 C52 C36 1.6(4) . . . . ?
C26 C14 C42 F7 179.6(3) . . . . ?
C26 C14 C42 C31 -0.8(5) . . . . ?
C26 C40 C7 F13 -179.9(3) . . . . ?
C26 C40 C7 C31 0.1(5) . . . . ?
C28 C4 C34 F14 -178.2(3) . . . . ?
C28 C4 C34 C29 0.8(4) . . . . ?
C28 C4 B1 C1 -52.7(3) . . . . ?
C28 C4 B1 C6 70.0(3) . . . . ?
C28 C4 B1 C26 -167.6(2) . . . . ?
C28 C33 C39 F19 179.2(3) . . . . ?
C28 C33 C39 C29 -1.0(5) . . . . ?
C30 C1 C8 F1 -178.6(2) . . . . ?
C30 C1 C8 C10 0.4(4) . . . . ?
C30 C1 B1 C4 -19.2(4) . . . . ?
C30 C1 B1 C6 -134.6(3) . . . . ?
C30 C1 B1 C26 104.0(3) . . . . ?
C32 C18 C20 Fe2 61.61(19) . . . . ?
C32 C18 C20 C54 1.8(3) . . . . ?
C32 C18 C20 C37 -168.1(2) . . . . ?
C32 C50 C54 Fe2 -61.6(2) . . . . ?
C32 C50 C54 C20 -1.2(3) . . . . ?
C32 C50 C54 C9 169.0(3) . . . . ?
C34 C4 C28 F16 178.6(2) . . . . ?
C34 C4 C28 C33 -1.3(4) . . . . ?
C34 C4 B1 C1 134.5(3) . . . . ?
C34 C4 B1 C6 -102.8(3) . . . . ?
C34 C4 B1 C26 19.5(4) . . . . ?
C34 C29 C39 F19 -179.6(3) . . . . ?
C34 C29 C39 C33 0.6(5) . . . . ?
C40 C26 B1 C1 -68.3(3) . . . . ?
C40 C26 B1 C4 54.9(3) . . . . ?
C40 C26 B1 C6 170.1(2) . . . . ?
C40 C7 C31 F17 179.8(3) . . . . ?
C40 C7 C31 C42 -0.5(5) . . . . ?
C42 C14 C26 C40 0.4(4) . . . . ?
C42 C14 C26 B1 -168.8(3) . . . . ?
C44 C32 C50 Fe2 131.9(3) . . . . ?
C44 C32 C50 C54 -166.6(3) . . . . ?
C46 C27 C17 Fe1 59.3(2) . . . . ?
C46 C27 C17 C48 -1.2(3) . . . . ?
C46 C27 C17 C21 -178.7(3) . . . . ?
C50 C32 C44 C15 -40.9(4) . . . . ?
C50 C32 C44 C35 -166.0(3) . . . . ?
C50 C32 C44 C19 76.1(3) . . . . ?
C50 C54 C9 C23 11.3(5) . . . . ?
C50 C54 C9 C47 133.8(4) . . . . ?
C50 C54 C9 C25 -107.8(4) . . . . ?
C50 C54 C9 C51 33.4(12) . . . . ?
C50 C54 C9 C13 160.6(14) . . . . ?
C50 C54 C9 C53 -68.6(10) . . . . ?
C54 C20 C37 C45 159.8(4) . . . . ?
C54 C20 C37 C3 37.6(5) . . . . ?
C54 C20 C37 C49 -86.5(4) . . . . ?
C27 C46 C2 Fe1 -60.4(2) . . . . ?
C27 C46 C2 C48 -0.1(3) . . . . ?
C27 C46 C2 C41 176.7(3) . . . . ?
C2 C46 C27 Fe1 60.0(2) . . . . ?
C2 C46 C27 C17 0.8(3) . . . . ?
C2 C46 C27 C11 -176.1(3) . . . . ?
C2 C48 C17 Fe1 -59.9(2) . . . . ?
C2 C48 C17 C27 1.1(3) . . . . ?
C2 C48 C17 C21 178.6(3) . . . . ?
C17 C48 C2 Fe1 60.0(2) . . . . ?
C17 C48 C2 C46 -0.6(3) . . . . ?
C17 C48 C2 C41 -177.4(3) . . . . ?
C37 C20 C54 Fe2 -133.8(3) . . . . ?
C37 C20 C54 C50 166.9(3) . . . . ?
C37 C20 C54 C9 -1.3(6) . . . . ?
C5 C46 C27 Fe1 -124.0(3) . . . . ?
C5 C46 C27 C17 176.8(3) . . . . ?
C5 C46 C27 C11 -0.1(5) . . . . ?
C5 C46 C2 Fe1 123.6(3) . . . . ?
C5 C46 C2 C48 -176.2(3) . . . . ?
C5 C46 C2 C41 0.7(5) . . . . ?
B1 C1 C8 F1 -6.9(3) . . . . ?
B1 C1 C8 C10 172.1(2) . . . . ?
B1 C1 C30 F8 7.1(4) . . . . ?
B1 C1 C30 C38 -172.6(2) . . . . ?
B1 C4 C28 F16 4.8(4) . . . . ?
B1 C4 C28 C33 -175.1(3) . . . . ?
B1 C4 C34 F14 -5.0(4) . . . . ?
B1 C4 C34 C29 174.0(3) . . . . ?
B1 C6 C12 F6 8.5(3) . . . . ?
B1 C6 C12 C36 -169.3(2) . . . . ?
B1 C6 C22 F10 -10.9(4) . . . . ?
B1 C6 C22 C24 167.8(3) . . . . ?
B1 C26 C40 F12 -7.8(4) . . . . ?
B1 C26 C40 C7 170.0(3) . . . . ?
C43 C48 C2 Fe1 -123.9(3) . . . . ?
C43 C48 C2 C46 175.6(3) . . . . ?
C43 C48 C2 C41 -1.3(5) . . . . ?
C43 C48 C17 Fe1 124.0(3) . . . . ?
C43 C48 C17 C27 -175.1(3) . . . . ?
C43 C48 C17 C21 2.4(5) . . . . ?
C11 C27 C17 Fe1 -123.8(3) . . . . ?
C11 C27 C17 C48 175.8(3) . . . . ?
C11 C27 C17 C21 -1.8(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 84 electrons were 
found in a volume of 328Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[CH2Cl2] per Asymmetric Unit 
which account for 84 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 0.000 127.7 39.9 '1 CH2Cl2'
2 0.000 0.500 0.500 127.7 39.9 '1 CH2Cl2'
3 0.482 0.590 0.954 18.0 0.6 ?
4 0.482 0.910 0.454 18.0 0.6 ?
5 0.518 0.090 0.546 18.0 0.6 ?
6 0.518 0.410 0.046 18.0 0.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.870
_oxdiff_exptl_absorpt_empirical_full_min 0.455
####################################################################### 
# 
# 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_as18
_database_code_depnum_ccdc_archive 'CCDC 2242845'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2022-11-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H44 Fe Mn P5, Al C16 F36 O4'
_chemical_formula_sum            'C43 H44 Al F36 Fe Mn O4 P5'
_chemical_formula_weight         1601.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         C43H44AlF36FeMnO4P5
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'
Mn Mn -0.5299 2.8052 '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/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                   11.95740(10)
_cell_length_b                   21.6035(2)
_cell_length_c                   23.2630(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.7580(10)
_cell_angle_gamma                90
_cell_volume                     5996.42(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35210
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      66.5920
_cell_measurement_theta_min      4.2010
_shelx_estimated_absorpt_T_max   0.418
_shelx_estimated_absorpt_T_min   0.284
_exptl_absorpt_coefficient_mu    6.488
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.350
_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 green'
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3188
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 7 7 0.0742
6 7 5 0.0724
3 -1 -14 0.1246
-5 -7 -9 0.0793
-6 -3 9 0.0955
-5 -1 12 0.1055
3 -12 -5 0.1055
8 0 -1 0.1225
6 9 3 0.0941
-7 5 2 0.0891
-3 12 5 0.1336
-5 -10 -3 0.1102
3 -8 -11 0.1065
-7 2 8 0.0933
0 -1 1 0.0941
0 1 -1 0.1056
-6 2 -9 0.0809
-5 9 -4 0.0944

_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.163
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.4336 6.8542 7.1483 0.0917 0.3821 0.9195
6.0638 6.8677 5.0601 0.0573 0.2384 0.9695
3.4350 -0.6098 -13.9345 -0.2273 -0.9481 0.2226
-4.7905 -6.7105 -8.7945 -0.1194 -0.4976 -0.8592
-6.1609 -3.1000 9.3357 0.1656 0.6911 -0.7036
-4.7568 -0.9839 12.4707 0.2092 0.8728 -0.4409
2.8806 -12.4159 -4.5725 -0.9500 -0.2817 -0.1351
7.7635 0.2537 -0.7518 -0.4541 -0.1347 0.8807
5.6733 9.0868 2.5056 0.2242 0.0664 0.9723
-7.2415 4.8608 2.4507 0.7420 0.2200 -0.6333
-3.1744 12.2035 4.5313 0.9545 0.2830 0.0943
-4.9625 -10.2436 -2.9794 -0.3395 -0.1006 -0.9352
3.2935 -8.0018 -11.0101 -0.6881 -0.7255 -0.0090
-6.8414 2.1066 7.6351 0.5370 0.5664 -0.6252
-0.0000 -1.0000 1.0000 -0.0644 0.0695 -0.0228
0.0000 1.0000 -1.0000 0.0644 -0.0695 0.0228
-5.6046 2.0901 -9.4649 0.4849 -0.5676 -0.6654
-5.3281 9.3596 -3.6752 0.9176 -0.2200 -0.3309

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.753
_diffrn_reflns_theta_max         66.753
_diffrn_reflns_theta_min         3.705
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.996
_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    -43.00 -18.00   1.00    2.00    --  -43.23  84.00-123.00   25
  2  ω    -32.00  21.00   1.00    2.00    --   43.23 -84.00 116.00   53
  3  ω     39.00  65.00   1.00    2.00    --   43.23 -84.00 116.00   26
  4  ω     94.00 119.00   1.00    8.00    --   86.50  84.00-123.00   25
  5  ω    -67.00 -41.00   1.00    8.00    --  -90.00  84.00-123.00   26
  6  ω   -124.00 -99.00   1.00    8.00    --  -90.00  84.00-123.00   25
  7  ω    -95.00 -29.00   1.00    2.00    --  -43.23 125.00 -30.00   66
  8  ω    -91.00 -42.00   1.00    2.00    --  -43.23 125.00  30.00   49
  9  ω     20.00 115.00   1.00    2.00    --   43.23  37.00-120.00   95
 10  ω     40.00  65.00   1.00    8.00    --   86.50 -84.00 116.00   25
 11  ω   -152.00-107.00   1.00    8.00    --  -90.00 -77.00 150.00   45
 12  ω   -119.00 -76.00   1.00    8.00    --  -90.00 -59.00 122.32   43
 13  ω   -164.00-127.00   1.00    8.00    --  -90.00 -77.00-120.00   37
 14  ω   -162.00-105.00   1.00    8.00    --  -90.00 -77.00  90.00   57
 15  ω   -156.00 -66.00   1.00    8.00    --  -90.00 -55.00-167.54   90
 16  ω   -154.00-129.00   1.00    8.00    --  -90.00-125.00-120.00   25
 17  ω   -118.00 -63.00   1.00    8.00    --  -90.00 -64.00-176.17   55
 18  ω   -158.00-128.00   1.00    8.00    --  -90.00 -59.00 122.32   30
 19  ω   -127.00-101.00   1.00    8.00    --  -90.00  -7.00-174.77   26
 20  ω   -145.00-113.00   1.00    8.00    --  -90.00 -45.00-150.00   32
 21  ω   -155.00-129.00   1.00    8.00    --  -90.00 -64.00 157.33   26
 22  ω   -142.00-117.00   1.00    8.00    --  -90.00-125.00  60.00   25
 23  ω   -164.00-118.00   1.00    8.00    --  -90.00-125.00 -90.00   46
 24  ω   -104.00 -79.00   1.00    8.00    --  -90.00 -64.00 157.33   25
 25  ω   -110.00 -84.00   1.00    8.00    --  -90.00 -70.00 158.14   26
 26  ω   -112.00 -77.00   1.00    8.00    --  -90.00  53.00  96.91   35
 27  ω    -69.00 -43.00   1.00    8.00    --  -90.00  53.00  96.91   26
 28  ω   -117.00 -66.00   1.00    8.00    --  -90.00  61.00-120.00   51
 29  ω   -146.00-116.00   1.00    8.00    --  -90.00 -63.00 -68.14   30
 30  ω   -102.00 -64.00   1.00    8.00    --  -90.00 -63.00 -68.14   38
 31  ω   -156.00-113.00   1.00    8.00    --  -90.00 -59.00  17.22   43
 32  ω    -98.00 -66.00   1.00    8.00    --  -90.00 -45.00-150.00   32
 33  ω    -91.00 -28.00   1.00    8.00    --  -90.00 125.00  60.00   63
 34  ω    -78.00 -52.00   1.00    8.00    --  -90.00 125.00 -60.00   26
 35  ω   -100.00 -74.00   1.00    8.00    --  -90.00 125.00  30.00   26
 36  ω   -105.00 -43.00   1.00    8.00    --  -90.00  96.00-160.17   62
 37  ω   -112.00 -27.00   1.00    8.00    --  -90.00 125.00   0.00   85
 38  ω   -140.00-102.00   1.00    8.00    --  -90.00 -84.00 116.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0606806000
_diffrn_orient_matrix_UB_12      0.0629486000
_diffrn_orient_matrix_UB_13      -0.0014016000
_diffrn_orient_matrix_UB_21      -0.0108743000
_diffrn_orient_matrix_UB_22      -0.0039690000
_diffrn_orient_matrix_UB_23      0.0655292000
_diffrn_orient_matrix_UB_31      0.1133750000
_diffrn_orient_matrix_UB_32      0.0333120000
_diffrn_orient_matrix_UB_33      0.0105185000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10027
_reflns_number_total             10585
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         10585
_refine_ls_number_restraints     1041
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.041
_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)+(0.0540P)²+5.3926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 F11-C45 = F21-C45 = F43-C45
 1.33 with sigma of 0.02
 F37-C43 = F9-C43 = F41-C43
 1.33 with sigma of 0.02
 F39-C11 = F5-C11 = F19-C11
 1.33 with sigma of 0.02
 C51-C25 = C39-C25 = C25-C13
 1.53 with sigma of 0.02
 F29-C39A = F31-C39A = F59-C39A
 1.33 with sigma of 0.02
 C39A-C25
 1.53 with sigma of 0.02
 F9-F37
 2.2 with sigma of 0.04
 F19-F5
 2.2 with sigma of 0.04
 F41-F9
 2.2 with sigma of 0.04
 F11-F21
 2.2 with sigma of 0.04
 F39-F19
 2.2 with sigma of 0.04
 F21-F43
 2.2 with sigma of 0.04
 F5-F39
 2.2 with sigma of 0.04
 F43-F11
 2.2 with sigma of 0.04
 F37-F41
 2.2 with sigma of 0.04
 F31-F59
 2.2 with sigma of 0.04
 F59-F29
 2.2 with sigma of 0.04
 F29-F31
 2.2 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
F20 \\sim F56 \\sim F60 \\sim F62 \\sim C46 \\sim F63 \\sim F2 \\sim F33 \\sim
F17 \\sim F35 \\sim C5 \\sim C41 \\sim C21 \\sim F9 \\sim F37 \\sim F19 \\sim
F39 \\sim F5 \\sim F41 \\sim F21 \\sim F43 \\sim C43 \\sim C11 \\sim C45 \\sim
F11: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
1.7A
F4 \\sim F12 \\sim F18 \\sim F24 \\sim F26 \\sim F30 \\sim F44 \\sim F46 \\sim
F48 \\sim F54 \\sim C27 \\sim C2 \\sim C33 \\sim C37 \\sim F23 \\sim F47 \\sim
F3 \\sim F49 \\sim F25 \\sim F51 \\sim F13 \\sim F53 \\sim C23 \\sim C47 \\sim
C3 \\sim C49: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
F60 \\sim F62 \\sim C41 \\sim F9 \\sim F37 \\sim F41 \\sim C43 \\sim F2: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F1 \\sim F8 \\sim F10 \\sim F24 \\sim F28 \\sim F36 \\sim F42 \\sim F50 \\sim
F58 \\sim C42 \\sim C7 \\sim C9 \\sim C39 \\sim F27 \\sim F55 \\sim F7 \\sim
F57 \\sim F29 \\sim F59 \\sim F15 \\sim F61 \\sim F31 \\sim C25 \\sim C51 \\sim
C13 \\sim O3 \\sim O2: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
C39A \\sim C39: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
3. Others
 Sof(F9)=Sof(F37)=Sof(F19)=Sof(F39)=Sof(F5)=Sof(F41)=Sof(F21)=Sof(F43)=
 Sof(C43)=Sof(C11)=Sof(C45)=Sof(F11)=1-FVAR(1)
 Sof(F20)=Sof(F56)=Sof(F60)=Sof(F62)=Sof(F63)=Sof(F2)=Sof(F33)=Sof(F17)=
 Sof(F35)=Sof(C5)=Sof(C41)=Sof(C21)=FVAR(1)
 Sof(F23)=Sof(F47)=Sof(F3)=Sof(F49)=Sof(F25)=Sof(F51)=Sof(F13)=Sof(F53)=
 Sof(C23)=Sof(C47)=Sof(C3)=Sof(C49)=1-FVAR(2)
 Sof(F12)=Sof(F18)=Sof(F26)=Sof(F30)=Sof(F44)=Sof(F46)=Sof(F48)=Sof(F54)=
 Sof(C27)=Sof(C2)=Sof(C33)=Sof(C37)=FVAR(2)
 Sof(O2)=Sof(F27)=Sof(F55)=Sof(F7)=Sof(F57)=Sof(F29)=Sof(F59)=Sof(F15)=
 Sof(F61)=Sof(F31)=Sof(C25)=Sof(C51)=Sof(C13)=Sof(C39A)=1-FVAR(3)
 Sof(F1)=Sof(F8)=Sof(F10)=Sof(O3)=Sof(F24)=Sof(F28)=Sof(F36)=Sof(F42)=Sof(F50)=
 Sof(F58)=Sof(C42)=Sof(C7)=Sof(C9)=Sof(C39)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10)
4.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C44(H44A,
 H44B,H44C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C29(H29A,H29B,H29C), C15(H15A,H15B,H15C)
;
_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
Fe1 Fe 1.07511(3) 0.35331(2) 0.91623(2) 0.01624(9) Uani 1 1 d . . . . .
Mn1 Mn 0.94481(3) 0.28622(2) 0.99555(2) 0.01565(9) Uani 1 1 d . . . . .
P1 P 1.12462(5) 0.32838(3) 1.01275(2) 0.02910(14) Uani 1 1 d . . . . .
P4 P 0.98487(6) 0.39243(3) 0.99461(3) 0.02899(14) Uani 1 1 d . . . . .
P5 P 1.10654(5) 0.25289(3) 0.95080(3) 0.03062(15) Uani 1 1 d . . . . .
P3 P 0.88167(5) 0.35587(3) 0.92180(3) 0.02955(15) Uani 1 1 d . . . . .
P2 P 0.95417(6) 0.26840(3) 0.89639(2) 0.03011(15) Uani 1 1 d . . . . .
Al08 Al 0.51164(5) 0.51120(3) 0.71511(3) 0.01936(14) Uani 1 1 d . . . . .
F1 F 0.40345(15) 0.38515(9) 0.78823(8) 0.0443(5) Uani 0.897(2) 1 d . U P A 1
F4 F 0.26959(15) 0.49871(10) 0.77484(8) 0.0557(5) Uani 1 1 d . U . . .
F6 F 0.50417(15) 0.61995(9) 0.59133(10) 0.0595(5) Uani 1 1 d . . . . .
F8 F 0.57956(18) 0.37693(10) 0.81160(8) 0.0493(5) Uani 0.897(2) 1 d . U P A 1
O1 O 0.53751(15) 0.51931(9) 0.78842(8) 0.0382(4) Uani 1 1 d . . . . .
O4 O 0.62075(15) 0.54395(9) 0.68160(9) 0.0394(4) Uani 1 1 d . . . . .
F10 F 0.4831(2) 0.29711(11) 0.78178(11) 0.0555(6) Uani 0.897(2) 1 d . U P A 1
F12 F 0.2255(3) 0.44627(18) 0.69894(18) 0.0475(8) Uani 0.791(9) 1 d . U P B 1
F14 F 0.54249(18) 0.49866(9) 0.58015(9) 0.0621(5) Uani 1 1 d . . . . .
F16 F 0.83678(15) 0.53035(10) 0.67501(10) 0.0689(6) Uani 1 1 d . . . . .
F18 F 0.2704(7) 0.5875(4) 0.5878(3) 0.0572(17) Uani 0.791(9) 1 d . U P B 1
O5 O 0.38921(14) 0.54783(10) 0.69260(8) 0.0381(4) Uani 1 1 d . . . . .
O3 O 0.4944(2) 0.43402(9) 0.69976(10) 0.0335(5) Uani 0.897(2) 1 d . U P A 1
F20 F 0.5614(10) 0.5487(5) 0.9357(3) 0.066(3) Uani 0.598(7) 1 d . U P C 1
F22 F 0.66315(19) 0.66413(10) 0.58303(12) 0.0797(7) Uani 1 1 d . . . . .
F24 F 0.34199(19) 0.33138(13) 0.68601(10) 0.0577(6) Uani 0.897(2) 1 d . U P A 1
F26 F 0.3012(4) 0.49129(19) 0.60156(15) 0.0597(10) Uani 0.791(9) 1 d . U P B 1
F28 F 0.70968(17) 0.40805(13) 0.72363(12) 0.0667(7) Uani 0.897(2) 1 d . U P A 1
F30 F 0.1116(6) 0.5143(2) 0.7283(3) 0.0621(15) Uani 0.791(9) 1 d . U P B 1
F32 F 0.84477(17) 0.58766(13) 0.60020(11) 0.0868(8) Uani 1 1 d . . . . .
F34 F 0.80771(17) 0.62774(11) 0.68060(12) 0.0771(7) Uani 1 1 d . . . . .
F36 F 0.6644(2) 0.35633(14) 0.64649(14) 0.0684(8) Uani 0.897(2) 1 d . U P A 1
F38 F 0.5905(2) 0.66333(9) 0.66447(11) 0.0722(6) Uani 1 1 d . . . . .
F40 F 0.6612(2) 0.54858(13) 0.53233(9) 0.0836(7) Uani 1 1 d . . . . .
F42 F 0.4444(2) 0.35668(12) 0.61618(9) 0.0610(6) Uani 0.897(2) 1 d . U P A 1
F44 F 0.3030(3) 0.66055(13) 0.68240(18) 0.0584(10) Uani 0.791(9) 1 d . U P B 1
C1 C 0.77574(18) 0.26291(10) 1.01653(9) 0.0205(4) Uani 1 1 d . . . . .
C4 C 0.83877(18) 0.20844(10) 1.00776(9) 0.0197(4) Uani 1 1 d . . . . .
H4 H 0.821445 0.178951 0.978209 0.024 Uiso 1 1 calc R U . . .
F46 F 0.2383(4) 0.62286(15) 0.7584(2) 0.0723(13) Uani 0.791(9) 1 d . U P B 1
C6 C 0.65902(18) 0.27800(11) 0.99061(10) 0.0251(5) Uani 1 1 d . . . . .
F48 F 0.1348(4) 0.5265(2) 0.6106(2) 0.0696(14) Uani 0.791(9) 1 d . U P B 1
F50 F 0.4829(3) 0.27568(11) 0.66721(13) 0.0760(9) Uani 0.897(2) 1 d . U P A 1
C8 C 0.93220(18) 0.20390(10) 1.04955(9) 0.0192(4) Uani 1 1 d . . . . .
C10 C 0.83334(18) 0.29422(10) 1.06308(9) 0.0191(4) Uani 1 1 d . . . . .
H10 H 0.811668 0.333185 1.077667 0.023 Uiso 1 1 calc R U . . .
F52 F 0.7171(2) 0.47436(11) 0.58890(11) 0.0838(7) Uani 1 1 d . . . . .
C12 C 1.08933(19) 0.43673(10) 0.87061(9) 0.0232(5) Uani 1 1 d . . . . .
F54 F 0.1319(3) 0.6289(2) 0.6797(3) 0.0839(16) Uani 0.791(9) 1 d . U P B 1
C14 C 1.1868(2) 0.42756(11) 0.90814(9) 0.0247(5) Uani 1 1 d . . . . .
C16 C 0.99987(19) 0.14313(10) 1.05651(10) 0.0235(5) Uani 1 1 d . . . . .
C18 C 1.08046(19) 0.38600(10) 0.83135(9) 0.0234(5) Uani 1 1 d . . . . .
C20 C 0.92886(17) 0.25928(10) 1.08533(9) 0.0189(4) Uani 1 1 d . . . . .
C22 C 0.9081(2) 0.25548(11) 1.18923(10) 0.0280(5) Uani 1 1 d . . . . .
H22A H 0.902374 0.210295 1.186718 0.042 Uiso 1 1 calc R U . . .
H22B H 0.833558 0.273835 1.182204 0.042 Uiso 1 1 calc R U . . .
H22C H 0.939171 0.267226 1.227721 0.042 Uiso 1 1 calc R U . . .
C24 C 1.1282(2) 0.14930(11) 1.05687(11) 0.0285(5) Uani 1 1 d . . . . .
H24A H 1.150849 0.150222 1.017146 0.043 Uiso 1 1 calc R U . . .
H24B H 1.163573 0.113898 1.077173 0.043 Uiso 1 1 calc R U . . .
H24C H 1.151916 0.187695 1.076521 0.043 Uiso 1 1 calc R U . . .
C26 C 0.6325(2) 0.34692(12) 0.99678(12) 0.0335(6) Uani 1 1 d . . . . .
H26A H 0.638548 0.358343 1.037634 0.050 Uiso 1 1 calc R U . . .
H26B H 0.556219 0.355140 0.980633 0.050 Uiso 1 1 calc R U . . .
H26C H 0.685894 0.371404 0.976017 0.050 Uiso 1 1 calc R U . . .
F56 F 0.4704(5) 0.4814(2) 0.8867(2) 0.0546(12) Uani 0.598(7) 1 d . U P C 1
C28 C 1.1723(2) 0.34513(11) 0.84436(10) 0.0248(5) Uani 1 1 d . . . . .
C30 C 0.98589(19) 0.27923(10) 1.14359(9) 0.0221(4) Uani 1 1 d . . . . .
C32 C 0.9661(2) 0.11267(11) 1.11255(11) 0.0291(5) Uani 1 1 d . . . . .
H32A H 0.997701 0.136407 1.145652 0.044 Uiso 1 1 calc R U . . .
H32B H 0.994965 0.070209 1.114717 0.044 Uiso 1 1 calc R U . . .
H32C H 0.884252 0.111969 1.112993 0.044 Uiso 1 1 calc R U . . .
C34 C 1.1054(2) 0.25615(11) 1.15775(10) 0.0287(5) Uani 1 1 d . . . . .
H34A H 1.153552 0.269708 1.127654 0.043 Uiso 1 1 calc R U . . .
H34B H 1.105429 0.210837 1.159711 0.043 Uiso 1 1 calc R U . . .
H34C H 1.133805 0.273114 1.194958 0.043 Uiso 1 1 calc R U . . .
C36 C 0.6425(2) 0.25817(13) 0.92746(11) 0.0313(5) Uani 1 1 d . . . . .
H36A H 0.690160 0.283458 0.904079 0.047 Uiso 1 1 calc R U . . .
H36B H 0.563778 0.263879 0.913964 0.047 Uiso 1 1 calc R U . . .
H36C H 0.662860 0.214461 0.923914 0.047 Uiso 1 1 calc R U . . .
F58 F 0.6812(2) 0.30916(13) 0.72787(15) 0.0900(10) Uani 0.897(2) 1 d . U P A 1
C38 C 1.23824(19) 0.37103(12) 0.89226(10) 0.0262(5) Uani 1 1 d . . . . .
C40 C 0.5789(2) 0.24020(14) 1.02620(13) 0.0393(6) Uani 1 1 d . . . . .
H40A H 0.594975 0.195981 1.022244 0.059 Uiso 1 1 calc R U . . .
H40B H 0.501260 0.248450 1.012167 0.059 Uiso 1 1 calc R U . . .
H40C H 0.589493 0.252136 1.066838 0.059 Uiso 1 1 calc R U . . .
F60 F 0.7484(7) 0.5825(5) 0.8822(4) 0.104(3) Uani 0.598(7) 1 d . U P C 1
F62 F 0.7570(4) 0.5240(4) 0.8077(2) 0.0700(16) Uani 0.598(7) 1 d . U P C 1
C42 C 0.5217(3) 0.3747(3) 0.7113(2) 0.0291(7) Uani 0.897(2) 1 d . U P A 1
C44 C 0.9900(2) 0.35016(10) 1.14927(10) 0.0262(5) Uani 1 1 d . . . . .
H44A H 1.021699 0.361394 1.187772 0.039 Uiso 1 1 calc R U . . .
H44B H 0.913974 0.366976 1.143488 0.039 Uiso 1 1 calc R U . . .
H44C H 1.036938 0.367291 1.120157 0.039 Uiso 1 1 calc R U . . .
C46 C 0.5791(2) 0.55228(13) 0.83374(11) 0.0343(6) Uani 1 1 d . U . . .
C48 C 0.9645(2) 0.09841(11) 1.00725(11) 0.0315(5) Uani 1 1 d . . . . .
H48A H 0.885040 0.087989 1.009009 0.047 Uiso 1 1 calc R U . . .
H48B H 1.009565 0.060560 1.011116 0.047 Uiso 1 1 calc R U . . .
H48C H 0.976381 0.118148 0.970214 0.047 Uiso 1 1 calc R U . . .
C50 C 0.9926(2) 0.37924(13) 0.78297(10) 0.0362(6) Uani 1 1 d . . . . .
H50A H 0.977168 0.335217 0.776073 0.054 Uiso 1 1 calc R U . . .
H50B H 1.019230 0.397997 0.748028 0.054 Uiso 1 1 calc R U . . .
H50C H 0.923802 0.400080 0.793115 0.054 Uiso 1 1 calc R U . . .
C52 C 1.1967(3) 0.28754(12) 0.81216(12) 0.0381(6) Uani 1 1 d . . . . .
H52A H 1.248634 0.261545 0.835844 0.057 Uiso 1 1 calc R U . . .
H52B H 1.230585 0.298408 0.776288 0.057 Uiso 1 1 calc R U . . .
H52C H 1.126756 0.264822 0.803182 0.057 Uiso 1 1 calc R U . . .
C53 C 1.2301(2) 0.47160(13) 0.95437(12) 0.0389(6) Uani 1 1 d . . . . .
H53A H 1.166876 0.490089 0.972916 0.058 Uiso 1 1 calc R U . . .
H53B H 1.273869 0.504325 0.937199 0.058 Uiso 1 1 calc R U . . .
H53C H 1.277891 0.449112 0.983151 0.058 Uiso 1 1 calc R U . . .
F63 F 0.4881(5) 0.6380(2) 0.7876(2) 0.0667(14) Uani 0.598(7) 1 d . U P C 1
C27 C 0.2788(11) 0.5500(6) 0.6869(6) 0.0271(17) Uani 0.791(9) 1 d . U P B 1
C7 C 0.4965(3) 0.35845(16) 0.77421(17) 0.0367(7) Uani 0.897(2) 1 d . U P A 1
C29 C 1.0132(2) 0.49137(12) 0.86991(12) 0.0375(6) Uani 1 1 d . . . . .
H29A H 0.936298 0.478098 0.859050 0.056 Uiso 1 1 calc R U . . .
H29B H 1.037013 0.521735 0.841905 0.056 Uiso 1 1 calc R U . . .
H29C H 1.016112 0.510195 0.908303 0.056 Uiso 1 1 calc R U . . .
C15 C 1.3450(2) 0.34492(15) 0.91928(13) 0.0399(6) Uani 1 1 d . . . . .
H15A H 1.349948 0.353922 0.960657 0.060 Uiso 1 1 calc R U . . .
H15B H 1.408821 0.363725 0.901503 0.060 Uiso 1 1 calc R U . . .
H15C H 1.346052 0.300018 0.913381 0.060 Uiso 1 1 calc R U . . .
C31 C 0.6622(2) 0.56697(12) 0.63351(13) 0.0375(6) Uani 1 1 d . . . . .
C2 C 0.2215(6) 0.5027(6) 0.7222(5) 0.0409(18) Uani 0.791(9) 1 d . U P B 1
C33 C 0.2463(7) 0.5384(6) 0.6212(6) 0.052(3) Uani 0.791(9) 1 d . U P B 1
C17 C 0.6051(3) 0.62985(15) 0.61784(17) 0.0530(8) Uani 1 1 d . . . . .
F2 F 0.6958(6) 0.6248(3) 0.7932(2) 0.0853(19) Uani 0.598(7) 1 d . U P C 1
F33 F 0.6621(8) 0.4721(6) 0.8914(5) 0.115(4) Uani 0.598(7) 1 d . U P C 1
F17 F 0.5552(9) 0.6526(3) 0.8735(2) 0.104(3) Uani 0.598(7) 1 d . U P C 1
C35 C 0.7899(3) 0.57818(17) 0.64748(17) 0.0569(9) Uani 1 1 d . . . . .
F35 F 0.4011(4) 0.5901(3) 0.8600(3) 0.094(2) Uani 0.598(7) 1 d . U P C 1
C9 C 0.4454(4) 0.3345(2) 0.66878(18) 0.0467(10) Uani 0.897(2) 1 d . U P A 1
C37 C 0.2364(5) 0.6173(3) 0.7011(3) 0.0517(14) Uani 0.791(9) 1 d . U P B 1
C19 C 0.6456(3) 0.52166(17) 0.58282(15) 0.0554(8) Uani 1 1 d . . . . .
C39 C 0.6443(4) 0.3600(2) 0.7024(2) 0.0557(11) Uani 0.897(2) 1 d . U P A 1
C5 C 0.5585(12) 0.5112(6) 0.8884(7) 0.069(3) Uani 0.598(7) 1 d . U P C 1
C41 C 0.6971(8) 0.5686(6) 0.8288(4) 0.079(2) Uani 0.598(7) 1 d . U P C 1
C21 C 0.5016(12) 0.6095(4) 0.8372(4) 0.076(2) Uani 0.598(7) 1 d . U P C 1
F9 F 0.7620(9) 0.5556(5) 0.8884(5) 0.067(3) Uani 0.402(7) 1 d D U P C 2
F37 F 0.7395(8) 0.4898(5) 0.8173(5) 0.088(3) Uani 0.402(7) 1 d D U P C 2
F19 F 0.6271(10) 0.6551(5) 0.8694(6) 0.109(4) Uani 0.402(7) 1 d D U P C 2
F39 F 0.5587(13) 0.6451(5) 0.7800(4) 0.108(4) Uani 0.402(7) 1 d D U P C 2
F5 F 0.4501(10) 0.6293(7) 0.8508(4) 0.123(4) Uani 0.402(7) 1 d D U P C 2
F41 F 0.7524(7) 0.5880(6) 0.7982(3) 0.089(3) Uani 0.402(7) 1 d D U P C 2
F21 F 0.5603(12) 0.5612(8) 0.9361(6) 0.076(4) Uani 0.402(7) 1 d D U P C 2
F43 F 0.6080(14) 0.4711(7) 0.8984(6) 0.098(4) Uani 0.402(7) 1 d D U P C 2
C43 C 0.7117(11) 0.5396(6) 0.8396(6) 0.072(3) Uani 0.402(7) 1 d D U P C 2
C11 C 0.5657(12) 0.6250(5) 0.8321(5) 0.080(4) Uani 0.402(7) 1 d D U P C 2
C45 C 0.5391(14) 0.5275(8) 0.8881(7) 0.071(4) Uani 0.402(7) 1 d D U P C 2
F11 F 0.4361(9) 0.5140(8) 0.8828(4) 0.122(5) Uani 0.402(7) 1 d D U P C 2
F23 F 0.1764(17) 0.4532(10) 0.7016(9) 0.076(5) Uani 0.209(9) 1 d . U P B 2
F47 F 0.249(3) 0.6001(17) 0.6011(12) 0.056(6) Uani 0.209(9) 1 d . U P B 2
F3 F 0.2421(15) 0.4989(7) 0.5992(6) 0.053(3) Uani 0.209(9) 1 d . U P B 2
F49 F 0.114(2) 0.5387(11) 0.7403(11) 0.066(5) Uani 0.209(9) 1 d . U P B 2
F25 F 0.362(2) 0.6480(7) 0.6934(7) 0.082(5) Uani 0.209(9) 1 d . U P B 2
F51 F 0.2882(14) 0.6127(8) 0.7724(6) 0.089(5) Uani 0.209(9) 1 d . U P B 2
F13 F 0.1114(11) 0.5549(9) 0.6265(6) 0.055(4) Uani 0.209(9) 1 d . U P B 2
F53 F 0.1789(19) 0.6444(8) 0.6979(7) 0.091(5) Uani 0.209(9) 1 d . U P B 2
C23 C 0.268(4) 0.556(3) 0.682(3) 0.035(5) Uani 0.209(9) 1 d . U P B 2
C47 C 0.198(4) 0.507(2) 0.726(2) 0.046(5) Uani 0.209(9) 1 d . U P B 2
C3 C 0.218(3) 0.548(2) 0.6232(19) 0.033(5) Uani 0.209(9) 1 d . U P B 2
C49 C 0.283(2) 0.6172(13) 0.7104(11) 0.052(4) Uani 0.209(9) 1 d . U P B 2
O2 O 0.5493(18) 0.4358(8) 0.7145(9) 0.034(3) Uani 0.103(2) 1 d . U P A 2
F27 F 0.452(2) 0.3376(14) 0.7933(10) 0.069(4) Uani 0.103(2) 1 d . U P A 2
F55 F 0.631(2) 0.3395(12) 0.7943(11) 0.079(5) Uani 0.103(2) 1 d . U P A 2
F7 F 0.512(3) 0.2725(11) 0.7520(13) 0.082(5) Uani 0.103(2) 1 d . U P A 2
F57 F 0.3365(12) 0.3694(8) 0.6867(8) 0.040(3) Uani 0.103(2) 1 d . U P A 2
F29 F 0.7261(12) 0.3689(8) 0.7267(7) 0.039(3) Uani 0.103(2) 1 d D U P A 2
F59 F 0.6299(16) 0.3863(12) 0.6264(7) 0.054(5) Uani 0.103(2) 1 d D U P A 2
F15 F 0.4180(18) 0.3954(10) 0.6268(8) 0.056(4) Uani 0.103(2) 1 d . U P A 2
F61 F 0.4436(17) 0.2993(10) 0.6424(10) 0.053(4) Uani 0.103(2) 1 d . U P A 2
F31 F 0.6655(17) 0.3075(8) 0.6719(11) 0.071(4) Uani 0.103(2) 1 d D U P A 2
C25 C 0.539(3) 0.372(3) 0.711(2) 0.039(2) Uani 0.103(2) 1 d D U P A 2
C51 C 0.517(3) 0.331(2) 0.7626(16) 0.049(3) Uani 0.103(2) 1 d D U P A 2
C13 C 0.434(4) 0.3581(17) 0.6707(19) 0.043(3) Uani 0.103(2) 1 d D U P A 2
C39A C 0.650(3) 0.3681(11) 0.6805(10) 0.048(5) Uani 0.103(2) 1 d 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
Fe1 Mn1 2.8826(4) . ?
Fe1 P1 2.3468(6) . ?
Fe1 P4 2.3369(6) . ?
Fe1 P5 2.3355(7) . ?
Fe1 P3 2.3258(7) . ?
Fe1 P2 2.3626(7) . ?
Fe1 C12 2.104(2) . ?
Fe1 C14 2.104(2) . ?
Fe1 C18 2.102(2) . ?
Fe1 C28 2.105(2) . ?
Fe1 C38 2.099(2) . ?
Mn1 P1 2.3451(7) . ?
Mn1 P4 2.3444(7) . ?
Mn1 P5 2.3677(7) . ?
Mn1 P3 2.3682(6) . ?
Mn1 P2 2.3486(6) . ?
Mn1 C1 2.170(2) . ?
Mn1 C4 2.135(2) . ?
Mn1 C8 2.188(2) . ?
Mn1 C10 2.133(2) . ?
Mn1 C20 2.189(2) . ?
P1 P4 2.1893(9) . ?
P1 P5 2.1778(9) . ?
P4 P3 2.1776(9) . ?
P5 P2 2.1752(9) . ?
P3 P2 2.1769(10) . ?
Al08 O1 1.7220(18) . ?
Al08 O4 1.7157(18) . ?
Al08 O5 1.7155(18) . ?
Al08 O3 1.715(2) . ?
Al08 O2 1.691(17) . ?
F1 C7 1.314(4) . ?
F4 C2 1.321(12) . ?
F4 C47 1.39(5) . ?
F6 C17 1.336(4) . ?
F8 C7 1.337(4) . ?
O1 C46 1.341(3) . ?
O4 C31 1.348(3) . ?
F10 C7 1.348(4) . ?
F12 C2 1.336(13) . ?
F14 C19 1.327(4) . ?
F16 C35 1.321(4) . ?
F18 C33 1.356(15) . ?
O5 C27 1.319(13) . ?
O5 C23 1.46(5) . ?
O3 C42 1.346(6) . ?
F20 C5 1.364(15) . ?
F22 C17 1.327(4) . ?
F24 C9 1.326(5) . ?
F26 C33 1.310(13) . ?
F28 C39 1.371(6) . ?
F30 C2 1.355(9) . ?
F32 C35 1.333(4) . ?
F34 C35 1.328(5) . ?
F36 C39 1.339(5) . ?
F38 C17 1.325(4) . ?
F40 C19 1.335(4) . ?
F42 C9 1.314(5) . ?
F44 C37 1.320(7) . ?
C1 C4 1.419(3) . ?
C1 C6 1.519(3) . ?
C1 C10 1.417(3) . ?
C4 H4 0.9500 . ?
C4 C8 1.435(3) . ?
F46 C37 1.336(8) . ?
C6 C26 1.531(3) . ?
C6 C36 1.530(3) . ?
C6 C40 1.541(3) . ?
F48 C33 1.364(10) . ?
F50 C9 1.348(5) . ?
C8 C16 1.545(3) . ?
C8 C20 1.460(3) . ?
C10 H10 0.9500 . ?
C10 C20 1.437(3) . ?
F52 C19 1.334(4) . ?
C12 C14 1.423(3) . ?
C12 C18 1.426(3) . ?
C12 C29 1.490(3) . ?
F54 C37 1.338(7) . ?
C14 C38 1.427(4) . ?
C14 C53 1.502(3) . ?
C16 C24 1.540(3) . ?
C16 C32 1.537(3) . ?
C16 C48 1.537(3) . ?
C18 C28 1.426(3) . ?
C18 C50 1.496(3) . ?
C20 C30 1.538(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C30 1.544(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
F56 C5 1.234(15) . ?
C28 C38 1.436(3) . ?
C28 C52 1.491(3) . ?
C30 C34 1.529(3) . ?
C30 C44 1.539(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
F58 C39 1.311(6) . ?
C38 C15 1.496(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
F60 C41 1.382(11) . ?
F62 C41 1.314(12) . ?
C42 C7 1.554(5) . ?
C42 C9 1.564(6) . ?
C42 C39 1.528(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 C5 1.583(16) . ?
C46 C41 1.466(10) . ?
C46 C21 1.551(11) . ?
C46 C43 1.606(13) . ?
C46 C11 1.580(12) . ?
C46 C45 1.482(18) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
F63 C21 1.307(10) . ?
C27 C2 1.503(18) . ?
C27 C33 1.572(19) . ?
C27 C37 1.583(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C31 C17 1.553(4) . ?
C31 C35 1.559(4) . ?
C31 C19 1.535(5) . ?
F2 C41 1.469(12) . ?
F33 C5 1.499(13) . ?
F17 C21 1.385(10) . ?
F35 C21 1.409(14) . ?
F9 C43 1.296(13) . ?
F37 C43 1.248(12) . ?
F19 C11 1.277(12) . ?
F39 C11 1.285(13) . ?
F5 C11 1.479(15) . ?
F41 C43 1.523(15) . ?
F21 C45 1.343(16) . ?
F43 C45 1.481(16) . ?
C45 F11 1.264(15) . ?
F23 C47 1.30(6) . ?
F47 C3 1.31(5) . ?
F3 C3 1.24(5) . ?
F49 C47 1.28(5) . ?
F25 C49 1.24(3) . ?
F51 C49 1.44(3) . ?
F13 C3 1.29(4) . ?
F53 C49 1.38(2) . ?
C23 C47 1.75(7) . ?
C23 C3 1.47(8) . ?
C23 C49 1.48(7) . ?
O2 C25 1.39(7) . ?
F27 C51 1.10(5) . ?
F55 C51 1.52(4) . ?
F7 C51 1.28(5) . ?
F57 C13 1.28(5) . ?
F29 C39A 1.365(19) . ?
F59 C39A 1.325(18) . ?
F15 C13 1.31(5) . ?
F61 C13 1.44(4) . ?
F31 C39A 1.34(2) . ?
C25 C51 1.54(2) . ?
C25 C13 1.54(2) . ?
C25 C39A 1.54(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 Fe1 Mn1 52.067(17) . . ?
P1 Fe1 P2 96.98(2) . . ?
P4 Fe1 Mn1 52.110(17) . . ?
P4 Fe1 P1 55.73(2) . . ?
P4 Fe1 P2 97.19(2) . . ?
P5 Fe1 Mn1 52.708(17) . . ?
P5 Fe1 P1 55.44(2) . . ?
P5 Fe1 P4 98.02(2) . . ?
P5 Fe1 P2 55.16(3) . . ?
P3 Fe1 Mn1 52.781(17) . . ?
P3 Fe1 P1 98.15(2) . . ?
P3 Fe1 P4 55.68(3) . . ?
P3 Fe1 P5 98.11(2) . . ?
P3 Fe1 P2 55.33(3) . . ?
P2 Fe1 Mn1 52.055(17) . . ?
C12 Fe1 Mn1 144.93(6) . . ?
C12 Fe1 P1 130.96(6) . . ?
C12 Fe1 P4 98.07(6) . . ?
C12 Fe1 P5 162.33(7) . . ?
C12 Fe1 P3 96.96(7) . . ?
C12 Fe1 P2 129.43(7) . . ?
C12 Fe1 C28 66.68(9) . . ?
C14 Fe1 Mn1 144.45(6) . . ?
C14 Fe1 P1 97.98(6) . . ?
C14 Fe1 P4 97.02(6) . . ?
C14 Fe1 P5 130.57(7) . . ?
C14 Fe1 P3 128.78(7) . . ?
C14 Fe1 P2 163.47(6) . . ?
C14 Fe1 C12 39.55(9) . . ?
C14 Fe1 C28 66.81(9) . . ?
C18 Fe1 Mn1 145.21(6) . . ?
C18 Fe1 P1 162.66(7) . . ?
C18 Fe1 P4 130.95(7) . . ?
C18 Fe1 P5 128.42(7) . . ?
C18 Fe1 P3 97.81(7) . . ?
C18 Fe1 P2 97.66(6) . . ?
C18 Fe1 C12 39.64(9) . . ?
C18 Fe1 C14 66.49(9) . . ?
C18 Fe1 C28 39.63(9) . . ?
C28 Fe1 Mn1 144.67(6) . . ?
C28 Fe1 P1 128.52(7) . . ?
C28 Fe1 P4 163.16(7) . . ?
C28 Fe1 P5 96.36(7) . . ?
C28 Fe1 P3 130.47(7) . . ?
C28 Fe1 P2 98.19(7) . . ?
C38 Fe1 Mn1 144.35(7) . . ?
C38 Fe1 P1 96.64(7) . . ?
C38 Fe1 P4 128.76(7) . . ?
C38 Fe1 P5 97.45(7) . . ?
C38 Fe1 P3 162.83(7) . . ?
C38 Fe1 P2 131.10(7) . . ?
C38 Fe1 C12 66.57(9) . . ?
C38 Fe1 C14 39.70(10) . . ?
C38 Fe1 C18 66.61(9) . . ?
C38 Fe1 C28 39.93(9) . . ?
P1 Mn1 Fe1 52.119(16) . . ?
P1 Mn1 P5 55.04(2) . . ?
P1 Mn1 P3 97.01(2) . . ?
P1 Mn1 P2 97.42(2) . . ?
P4 Mn1 Fe1 51.874(17) . . ?
P4 Mn1 P1 55.66(3) . . ?
P4 Mn1 P5 96.91(2) . . ?
P4 Mn1 P3 55.04(2) . . ?
P4 Mn1 P2 97.38(2) . . ?
P5 Mn1 Fe1 51.697(17) . . ?
P5 Mn1 P3 96.06(2) . . ?
P3 Mn1 Fe1 51.453(17) . . ?
P2 Mn1 Fe1 52.496(17) . . ?
P2 Mn1 P5 54.93(2) . . ?
P2 Mn1 P3 54.97(3) . . ?
C1 Mn1 Fe1 144.22(6) . . ?
C1 Mn1 P1 155.38(6) . . ?
C1 Mn1 P4 115.04(6) . . ?
C1 Mn1 P5 145.91(6) . . ?
C1 Mn1 P3 93.03(6) . . ?
C1 Mn1 P2 106.73(6) . . ?
C1 Mn1 C8 65.29(8) . . ?
C1 Mn1 C20 65.35(8) . . ?
C4 Mn1 Fe1 146.24(6) . . ?
C4 Mn1 P1 145.97(6) . . ?
C4 Mn1 P4 153.50(6) . . ?
C4 Mn1 P5 109.17(6) . . ?
C4 Mn1 P3 115.62(6) . . ?
C4 Mn1 P2 93.93(6) . . ?
C4 Mn1 C1 38.49(8) . . ?
C4 Mn1 C8 38.76(8) . . ?
C4 Mn1 C20 64.80(8) . . ?
C8 Mn1 Fe1 146.78(6) . . ?
C8 Mn1 P1 108.34(6) . . ?
C8 Mn1 P4 145.35(6) . . ?
C8 Mn1 P5 95.41(6) . . ?
C8 Mn1 P3 154.37(6) . . ?
C8 Mn1 P2 116.11(6) . . ?
C8 Mn1 C20 38.96(8) . . ?
C10 Mn1 Fe1 145.17(6) . . ?
C10 Mn1 P1 116.94(6) . . ?
C10 Mn1 P4 93.76(6) . . ?
C10 Mn1 P5 156.40(6) . . ?
C10 Mn1 P3 107.29(6) . . ?
C10 Mn1 P2 144.00(6) . . ?
C10 Mn1 C1 38.43(8) . . ?
C10 Mn1 C4 63.93(8) . . ?
C10 Mn1 C8 64.73(8) . . ?
C10 Mn1 C20 38.82(8) . . ?
C20 Mn1 Fe1 146.01(6) . . ?
C20 Mn1 P1 94.40(6) . . ?
C20 Mn1 P4 107.45(6) . . ?
C20 Mn1 P5 117.61(6) . . ?
C20 Mn1 P3 144.77(6) . . ?
C20 Mn1 P2 155.03(6) . . ?
Mn1 P1 Fe1 75.81(2) . . ?
P4 P1 Fe1 61.90(2) . . ?
P4 P1 Mn1 62.15(2) . . ?
P5 P1 Fe1 62.02(2) . . ?
P5 P1 Mn1 63.01(2) . . ?
P5 P1 P4 107.72(3) . . ?
Fe1 P4 Mn1 76.02(2) . . ?
P1 P4 Fe1 62.36(2) . . ?
P1 P4 Mn1 62.19(2) . . ?
P3 P4 Fe1 61.90(2) . . ?
P3 P4 Mn1 63.03(2) . . ?
P3 P4 P1 107.89(3) . . ?
Fe1 P5 Mn1 75.59(2) . . ?
P1 P5 Fe1 62.54(2) . . ?
P1 P5 Mn1 61.95(2) . . ?
P2 P5 Fe1 63.05(2) . . ?
P2 P5 Mn1 62.09(2) . . ?
P2 P5 P1 108.22(3) . . ?
Fe1 P3 Mn1 75.77(2) . . ?
P4 P3 Fe1 62.42(2) . . ?
P4 P3 Mn1 61.93(2) . . ?
P2 P3 Fe1 63.19(2) . . ?
P2 P3 Mn1 62.06(2) . . ?
P2 P3 P4 108.09(3) . . ?
Mn1 P2 Fe1 75.45(2) . . ?
P5 P2 Fe1 61.79(2) . . ?
P5 P2 Mn1 62.98(2) . . ?
P5 P2 P3 108.00(3) . . ?
P3 P2 Fe1 61.48(2) . . ?
P3 P2 Mn1 62.97(2) . . ?
O4 Al08 O1 108.38(10) . . ?
O5 Al08 O1 110.46(10) . . ?
O5 Al08 O4 109.28(10) . . ?
O3 Al08 O1 108.46(11) . . ?
O3 Al08 O4 113.00(11) . . ?
O3 Al08 O5 107.26(12) . . ?
O2 Al08 O1 94.3(7) . . ?
O2 Al08 O4 100.5(8) . . ?
O2 Al08 O5 131.6(7) . . ?
C46 O1 Al08 150.01(19) . . ?
C31 O4 Al08 149.4(2) . . ?
C27 O5 Al08 151.1(5) . . ?
C23 O5 Al08 158(2) . . ?
C42 O3 Al08 149.4(3) . . ?
C4 C1 Mn1 69.44(12) . . ?
C4 C1 C6 127.1(2) . . ?
C6 C1 Mn1 134.93(15) . . ?
C10 C1 Mn1 69.37(12) . . ?
C10 C1 C4 105.64(18) . . ?
C10 C1 C6 126.1(2) . . ?
Mn1 C4 H4 122.3 . . ?
C1 C4 Mn1 72.07(12) . . ?
C1 C4 H4 124.6 . . ?
C1 C4 C8 110.87(19) . . ?
C8 C4 Mn1 72.61(12) . . ?
C8 C4 H4 124.6 . . ?
C1 C6 C26 111.20(19) . . ?
C1 C6 C36 112.25(19) . . ?
C1 C6 C40 105.09(19) . . ?
C26 C6 C40 109.0(2) . . ?
C36 C6 C26 110.3(2) . . ?
C36 C6 C40 108.8(2) . . ?
C4 C8 Mn1 68.63(12) . . ?
C4 C8 C16 120.53(19) . . ?
C4 C8 C20 106.33(18) . . ?
C16 C8 Mn1 134.06(15) . . ?
C20 C8 Mn1 70.53(11) . . ?
C20 C8 C16 132.09(19) . . ?
Mn1 C10 H10 122.2 . . ?
C1 C10 Mn1 72.20(12) . . ?
C1 C10 H10 124.5 . . ?
C1 C10 C20 111.09(19) . . ?
C20 C10 Mn1 72.69(12) . . ?
C20 C10 H10 124.5 . . ?
C14 C12 Fe1 70.21(13) . . ?
C14 C12 C18 108.0(2) . . ?
C14 C12 C29 126.3(2) . . ?
C18 C12 Fe1 70.10(12) . . ?
C18 C12 C29 125.6(2) . . ?
C29 C12 Fe1 127.91(17) . . ?
C12 C14 Fe1 70.24(12) . . ?
C12 C14 C38 108.04(19) . . ?
C12 C14 C53 125.5(2) . . ?
C38 C14 Fe1 69.97(13) . . ?
C38 C14 C53 126.4(2) . . ?
C53 C14 Fe1 127.59(17) . . ?
C24 C16 C8 116.23(18) . . ?
C32 C16 C8 106.73(18) . . ?
C32 C16 C24 110.44(19) . . ?
C48 C16 C8 109.84(19) . . ?
C48 C16 C24 106.49(19) . . ?
C48 C16 C32 106.77(19) . . ?
C12 C18 Fe1 70.26(12) . . ?
C12 C18 C28 108.4(2) . . ?
C12 C18 C50 125.2(2) . . ?
C28 C18 Fe1 70.32(12) . . ?
C28 C18 C50 126.3(2) . . ?
C50 C18 Fe1 127.66(16) . . ?
C8 C20 Mn1 70.51(11) . . ?
C8 C20 C30 134.83(19) . . ?
C10 C20 Mn1 68.50(11) . . ?
C10 C20 C8 106.01(18) . . ?
C10 C20 C30 117.79(18) . . ?
C30 C20 Mn1 134.83(15) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C30 C22 H22A 109.5 . . ?
C30 C22 H22B 109.5 . . ?
C30 C22 H22C 109.5 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C26 H26A 109.5 . . ?
C6 C26 H26B 109.5 . . ?
C6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C28 Fe1 70.06(13) . . ?
C18 C28 C38 107.4(2) . . ?
C18 C28 C52 125.7(2) . . ?
C38 C28 Fe1 69.79(13) . . ?
C38 C28 C52 126.9(2) . . ?
C52 C28 Fe1 127.24(17) . . ?
C20 C30 C22 105.10(18) . . ?
C20 C30 C44 111.37(18) . . ?
C34 C30 C20 116.91(19) . . ?
C34 C30 C22 109.87(19) . . ?
C34 C30 C44 106.39(19) . . ?
C44 C30 C22 106.81(19) . . ?
C16 C32 H32A 109.5 . . ?
C16 C32 H32B 109.5 . . ?
C16 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 C36 H36A 109.5 . . ?
C6 C36 H36B 109.5 . . ?
C6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C14 C38 Fe1 70.33(13) . . ?
C14 C38 C28 108.1(2) . . ?
C14 C38 C15 125.8(2) . . ?
C28 C38 Fe1 70.28(13) . . ?
C28 C38 C15 126.1(2) . . ?
C15 C38 Fe1 127.00(17) . . ?
C6 C40 H40A 109.5 . . ?
C6 C40 H40B 109.5 . . ?
C6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C42 C7 110.1(4) . . ?
O3 C42 C9 106.3(3) . . ?
O3 C42 C39 113.1(4) . . ?
C7 C42 C9 109.3(4) . . ?
C39 C42 C7 109.1(4) . . ?
C39 C42 C9 108.9(5) . . ?
C30 C44 H44A 109.5 . . ?
C30 C44 H44B 109.5 . . ?
C30 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 C46 C5 105.3(6) . . ?
O1 C46 C41 112.1(5) . . ?
O1 C46 C21 105.8(4) . . ?
O1 C46 C43 106.8(4) . . ?
O1 C46 C11 118.5(4) . . ?
O1 C46 C45 110.8(6) . . ?
C41 C46 C5 113.6(7) . . ?
C41 C46 C21 113.2(7) . . ?
C21 C46 C5 106.3(6) . . ?
C11 C46 C43 105.7(7) . . ?
C45 C46 C43 103.8(8) . . ?
C45 C46 C11 110.0(8) . . ?
C16 C48 H48A 109.5 . . ?
C16 C48 H48B 109.5 . . ?
C16 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C18 C50 H50A 109.5 . . ?
C18 C50 H50B 109.5 . . ?
C18 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C28 C52 H52A 109.5 . . ?
C28 C52 H52B 109.5 . . ?
C28 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C14 C53 H53A 109.5 . . ?
C14 C53 H53B 109.5 . . ?
C14 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O5 C27 C2 114.2(8) . . ?
O5 C27 C33 106.0(9) . . ?
O5 C27 C37 110.0(9) . . ?
C2 C27 C33 109.4(10) . . ?
C2 C27 C37 110.2(10) . . ?
C33 C27 C37 106.7(7) . . ?
F1 C7 F8 108.2(3) . . ?
F1 C7 F10 106.8(3) . . ?
F1 C7 C42 110.7(3) . . ?
F8 C7 F10 107.4(3) . . ?
F8 C7 C42 111.4(3) . . ?
F10 C7 C42 112.1(4) . . ?
C12 C29 H29A 109.5 . . ?
C12 C29 H29B 109.5 . . ?
C12 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C38 C15 H15A 109.5 . . ?
C38 C15 H15B 109.5 . . ?
C38 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C31 C17 109.7(2) . . ?
O4 C31 C35 107.0(2) . . ?
O4 C31 C19 111.5(2) . . ?
C17 C31 C35 108.8(2) . . ?
C19 C31 C17 110.2(3) . . ?
C19 C31 C35 109.6(3) . . ?
F4 C2 F12 106.9(8) . . ?
F4 C2 F30 106.3(8) . . ?
F4 C2 C27 111.4(8) . . ?
F12 C2 F30 105.8(8) . . ?
F12 C2 C27 111.6(9) . . ?
F30 C2 C27 114.3(9) . . ?
F18 C33 F48 106.6(8) . . ?
F18 C33 C27 112.6(10) . . ?
F26 C33 F18 106.1(9) . . ?
F26 C33 F48 107.3(10) . . ?
F26 C33 C27 111.4(7) . . ?
F48 C33 C27 112.4(10) . . ?
F6 C17 C31 109.8(3) . . ?
F22 C17 F6 107.5(3) . . ?
F22 C17 C31 113.1(3) . . ?
F38 C17 F6 107.6(3) . . ?
F38 C17 F22 107.3(3) . . ?
F38 C17 C31 111.4(3) . . ?
F16 C35 F32 107.7(3) . . ?
F16 C35 F34 107.6(3) . . ?
F16 C35 C31 111.0(3) . . ?
F32 C35 C31 112.4(3) . . ?
F34 C35 F32 106.6(3) . . ?
F34 C35 C31 111.3(3) . . ?
F24 C9 F50 106.2(3) . . ?
F24 C9 C42 110.7(3) . . ?
F42 C9 F24 110.4(4) . . ?
F42 C9 F50 107.6(4) . . ?
F42 C9 C42 110.8(3) . . ?
F50 C9 C42 111.0(4) . . ?
F44 C37 F46 107.1(5) . . ?
F44 C37 F54 108.3(5) . . ?
F44 C37 C27 111.9(7) . . ?
F46 C37 F54 108.0(5) . . ?
F46 C37 C27 107.9(7) . . ?
F54 C37 C27 113.4(6) . . ?
F14 C19 F40 107.8(3) . . ?
F14 C19 F52 107.8(3) . . ?
F14 C19 C31 110.4(2) . . ?
F40 C19 C31 112.3(3) . . ?
F52 C19 F40 107.5(3) . . ?
F52 C19 C31 110.9(3) . . ?
F28 C39 C42 108.9(4) . . ?
F36 C39 F28 105.1(4) . . ?
F36 C39 C42 112.3(4) . . ?
F58 C39 F28 107.7(4) . . ?
F58 C39 F36 108.2(4) . . ?
F58 C39 C42 114.2(4) . . ?
F20 C5 C46 108.6(10) . . ?
F20 C5 F33 108.7(11) . . ?
F56 C5 F20 108.2(13) . . ?
F56 C5 C46 116.4(9) . . ?
F56 C5 F33 114.1(10) . . ?
F33 C5 C46 100.5(11) . . ?
F60 C41 C46 110.7(8) . . ?
F60 C41 F2 108.3(8) . . ?
F62 C41 F60 105.9(8) . . ?
F62 C41 C46 113.8(8) . . ?
F62 C41 F2 112.5(8) . . ?
C46 C41 F2 105.6(7) . . ?
F63 C21 C46 111.6(8) . . ?
F63 C21 F17 104.3(7) . . ?
F63 C21 F35 114.5(10) . . ?
F17 C21 C46 108.2(9) . . ?
F17 C21 F35 110.0(8) . . ?
F35 C21 C46 108.0(6) . . ?
F9 C43 C46 115.2(9) . . ?
F9 C43 F41 102.8(10) . . ?
F37 C43 C46 113.6(9) . . ?
F37 C43 F9 118.3(11) . . ?
F37 C43 F41 103.0(11) . . ?
F41 C43 C46 100.5(8) . . ?
F19 C11 C46 115.9(9) . . ?
F19 C11 F39 117.9(13) . . ?
F19 C11 F5 106.0(11) . . ?
F39 C11 C46 111.0(9) . . ?
F39 C11 F5 104.6(10) . . ?
F5 C11 C46 98.7(9) . . ?
F21 C45 C46 117.4(13) . . ?
F21 C45 F43 103.9(14) . . ?
F43 C45 C46 103.2(12) . . ?
F11 C45 C46 111.4(13) . . ?
F11 C45 F21 109.7(14) . . ?
F11 C45 F43 110.8(14) . . ?
O5 C23 C47 109(3) . . ?
O5 C23 C3 119(4) . . ?
O5 C23 C49 87(3) . . ?
C3 C23 C47 107(4) . . ?
C3 C23 C49 124(4) . . ?
C49 C23 C47 109(4) . . ?
F4 C47 C23 105(3) . . ?
F23 C47 F4 110(3) . . ?
F23 C47 C23 112(4) . . ?
F49 C47 F4 108(4) . . ?
F49 C47 F23 117(4) . . ?
F49 C47 C23 104(3) . . ?
F47 C3 C23 98(4) . . ?
F3 C3 F47 119(3) . . ?
F3 C3 F13 113(4) . . ?
F3 C3 C23 115(3) . . ?
F13 C3 F47 103(3) . . ?
F13 C3 C23 106(4) . . ?
F25 C49 F51 111.6(19) . . ?
F25 C49 F53 113(2) . . ?
F25 C49 C23 114(3) . . ?
F51 C49 C23 113(3) . . ?
F53 C49 F51 102.9(19) . . ?
F53 C49 C23 102(3) . . ?
C25 O2 Al08 159(2) . . ?
O2 C25 C51 123(4) . . ?
O2 C25 C13 107(4) . . ?
O2 C25 C39A 90(3) . . ?
C51 C25 C13 101(3) . . ?
C51 C25 C39A 122(4) . . ?
C13 C25 C39A 114(4) . . ?
F27 C51 F55 108(3) . . ?
F27 C51 F7 103(4) . . ?
F27 C51 C25 127(4) . . ?
F55 C51 C25 97(3) . . ?
F7 C51 F55 104(3) . . ?
F7 C51 C25 115(4) . . ?
F57 C13 F15 91(3) . . ?
F57 C13 F61 114(3) . . ?
F57 C13 C25 121(4) . . ?
F15 C13 F61 101(3) . . ?
F15 C13 C25 115(3) . . ?
F61 C13 C25 111(4) . . ?
F29 C39A C25 101(2) . . ?
F59 C39A F29 144(3) . . ?
F59 C39A F31 100(2) . . ?
F59 C39A C25 108(2) . . ?
F31 C39A F29 92.0(17) . . ?
F31 C39A C25 105(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
Fe1 C12 C14 C38 60.02(15) . . . . ?
Fe1 C12 C14 C53 -122.7(2) . . . . ?
Fe1 C12 C18 C28 -60.22(15) . . . . ?
Fe1 C12 C18 C50 122.8(2) . . . . ?
Fe1 C14 C38 C28 60.42(15) . . . . ?
Fe1 C14 C38 C15 -122.0(2) . . . . ?
Fe1 C18 C28 C38 -60.06(15) . . . . ?
Fe1 C18 C28 C52 122.1(2) . . . . ?
Fe1 C28 C38 C14 -60.45(15) . . . . ?
Fe1 C28 C38 C15 122.0(2) . . . . ?
Mn1 C1 C4 C8 62.65(15) . . . . ?
Mn1 C1 C6 C26 -66.9(3) . . . . ?
Mn1 C1 C6 C36 57.2(3) . . . . ?
Mn1 C1 C6 C40 175.29(19) . . . . ?
Mn1 C1 C10 C20 -62.69(15) . . . . ?
Mn1 C4 C8 C16 -129.51(19) . . . . ?
Mn1 C4 C8 C20 60.82(14) . . . . ?
Mn1 C8 C16 C24 41.8(3) . . . . ?
Mn1 C8 C16 C32 165.46(17) . . . . ?
Mn1 C8 C16 C48 -79.2(3) . . . . ?
Mn1 C8 C20 C10 59.59(14) . . . . ?
Mn1 C8 C20 C30 -134.6(2) . . . . ?
Mn1 C10 C20 C8 -60.91(14) . . . . ?
Mn1 C10 C20 C30 130.46(18) . . . . ?
Mn1 C20 C30 C22 163.04(17) . . . . ?
Mn1 C20 C30 C34 -74.8(3) . . . . ?
Mn1 C20 C30 C44 47.7(3) . . . . ?
Al08 O1 C46 C5 -178.7(5) . . . . ?
Al08 O1 C46 C41 -54.7(7) . . . . ?
Al08 O1 C46 C21 69.0(6) . . . . ?
Al08 O1 C46 C43 -81.4(7) . . . . ?
Al08 O1 C46 C11 37.7(8) . . . . ?
Al08 O1 C46 C45 166.3(8) . . . . ?
Al08 O4 C31 C17 70.6(5) . . . . ?
Al08 O4 C31 C35 -171.5(3) . . . . ?
Al08 O4 C31 C19 -51.7(5) . . . . ?
Al08 O5 C27 C2 14(2) . . . . ?
Al08 O5 C27 C33 -106.8(12) . . . . ?
Al08 O5 C27 C37 138.2(8) . . . . ?
Al08 O5 C23 C47 21(9) . . . . ?
Al08 O5 C23 C3 -102(6) . . . . ?
Al08 O5 C23 C49 130(5) . . . . ?
Al08 O3 C42 C7 59.2(5) . . . . ?
Al08 O3 C42 C9 177.4(3) . . . . ?
Al08 O3 C42 C39 -63.2(7) . . . . ?
Al08 O2 C25 C51 -87(8) . . . . ?
Al08 O2 C25 C13 29(9) . . . . ?
Al08 O2 C25 C39A 144(6) . . . . ?
O1 Al08 O4 C31 -162.7(4) . . . . ?
O1 Al08 O5 C27 -77.8(13) . . . . ?
O1 Al08 O5 C23 -81(7) . . . . ?
O1 Al08 O3 C42 -34.4(5) . . . . ?
O1 Al08 O2 C25 107(7) . . . . ?
O1 C46 C5 F20 -159.0(8) . . . . ?
O1 C46 C5 F56 -36.6(11) . . . . ?
O1 C46 C5 F33 87.1(8) . . . . ?
O1 C46 C41 F60 -159.0(7) . . . . ?
O1 C46 C41 F62 -39.9(9) . . . . ?
O1 C46 C41 F2 84.0(7) . . . . ?
O1 C46 C21 F63 -51.1(9) . . . . ?
O1 C46 C21 F17 -165.3(6) . . . . ?
O1 C46 C21 F35 75.6(6) . . . . ?
O1 C46 C43 F9 -164.4(9) . . . . ?
O1 C46 C43 F37 -23.4(12) . . . . ?
O1 C46 C43 F41 85.9(6) . . . . ?
O1 C46 C11 F19 -164.9(10) . . . . ?
O1 C46 C11 F39 -26.9(13) . . . . ?
O1 C46 C11 F5 82.4(7) . . . . ?
O1 C46 C45 F21 -170.3(12) . . . . ?
O1 C46 C45 F43 76.2(11) . . . . ?
O1 C46 C45 F11 -42.7(15) . . . . ?
O4 Al08 O1 C46 34.9(4) . . . . ?
O4 Al08 O5 C27 163.0(12) . . . . ?
O4 Al08 O5 C23 160(7) . . . . ?
O4 Al08 O3 C42 85.8(4) . . . . ?
O4 Al08 O2 C25 -143(7) . . . . ?
O4 C31 C17 F6 -79.6(3) . . . . ?
O4 C31 C17 F22 160.4(3) . . . . ?
O4 C31 C17 F38 39.5(3) . . . . ?
O4 C31 C35 F16 45.3(4) . . . . ?
O4 C31 C35 F32 165.9(3) . . . . ?
O4 C31 C35 F34 -74.6(3) . . . . ?
O4 C31 C19 F14 44.9(3) . . . . ?
O4 C31 C19 F40 165.2(3) . . . . ?
O4 C31 C19 F52 -74.4(3) . . . . ?
O5 Al08 O1 C46 -84.8(4) . . . . ?
O5 Al08 O4 C31 -42.3(4) . . . . ?
O5 Al08 O3 C42 -153.7(4) . . . . ?
O5 Al08 O2 C25 -15(7) . . . . ?
O5 C27 C2 F4 43.3(13) . . . . ?
O5 C27 C2 F12 -76.1(12) . . . . ?
O5 C27 C2 F30 163.9(9) . . . . ?
O5 C27 C33 F18 -72.3(9) . . . . ?
O5 C27 C33 F26 46.8(11) . . . . ?
O5 C27 C33 F48 167.2(9) . . . . ?
O5 C27 C37 F44 37.5(11) . . . . ?
O5 C27 C37 F46 -80.0(9) . . . . ?
O5 C27 C37 F54 160.4(7) . . . . ?
O5 C23 C47 F4 29(5) . . . . ?
O5 C23 C47 F23 -90(5) . . . . ?
O5 C23 C47 F49 143(4) . . . . ?
O5 C23 C3 F47 -76(4) . . . . ?
O5 C23 C3 F3 51(5) . . . . ?
O5 C23 C3 F13 177(4) . . . . ?
O5 C23 C49 F25 47(3) . . . . ?
O5 C23 C49 F51 -81(3) . . . . ?
O5 C23 C49 F53 169(2) . . . . ?
O3 Al08 O1 C46 157.9(4) . . . . ?
O3 Al08 O4 C31 77.1(4) . . . . ?
O3 Al08 O5 C27 40.2(13) . . . . ?
O3 C42 C7 F1 38.4(5) . . . . ?
O3 C42 C7 F8 -82.1(4) . . . . ?
O3 C42 C7 F10 157.6(3) . . . . ?
O3 C42 C9 F24 -76.5(4) . . . . ?
O3 C42 C9 F42 46.2(4) . . . . ?
O3 C42 C9 F50 165.7(3) . . . . ?
O3 C42 C39 F28 41.6(6) . . . . ?
O3 C42 C39 F36 -74.4(6) . . . . ?
O3 C42 C39 F58 161.9(4) . . . . ?
C1 C4 C8 Mn1 -62.31(15) . . . . ?
C1 C4 C8 C16 168.17(19) . . . . ?
C1 C4 C8 C20 -1.5(2) . . . . ?
C1 C10 C20 Mn1 62.39(15) . . . . ?
C1 C10 C20 C8 1.5(2) . . . . ?
C1 C10 C20 C30 -167.15(18) . . . . ?
C4 C1 C6 C26 -164.6(2) . . . . ?
C4 C1 C6 C36 -40.4(3) . . . . ?
C4 C1 C6 C40 77.7(3) . . . . ?
C4 C1 C10 Mn1 60.32(14) . . . . ?
C4 C1 C10 C20 -2.4(2) . . . . ?
C4 C8 C16 C24 130.8(2) . . . . ?
C4 C8 C16 C32 -105.6(2) . . . . ?
C4 C8 C16 C48 9.8(3) . . . . ?
C4 C8 C20 Mn1 -59.58(14) . . . . ?
C4 C8 C20 C10 0.0(2) . . . . ?
C4 C8 C20 C30 165.8(2) . . . . ?
C6 C1 C4 Mn1 131.5(2) . . . . ?
C6 C1 C4 C8 -165.9(2) . . . . ?
C6 C1 C10 Mn1 -131.3(2) . . . . ?
C6 C1 C10 C20 166.1(2) . . . . ?
C8 C20 C30 C22 -88.0(3) . . . . ?
C8 C20 C30 C34 34.1(3) . . . . ?
C8 C20 C30 C44 156.7(2) . . . . ?
C10 C1 C4 Mn1 -60.27(14) . . . . ?
C10 C1 C4 C8 2.4(2) . . . . ?
C10 C1 C6 C26 29.5(3) . . . . ?
C10 C1 C6 C36 153.6(2) . . . . ?
C10 C1 C6 C40 -88.3(3) . . . . ?
C10 C20 C30 C22 76.5(2) . . . . ?
C10 C20 C30 C34 -161.4(2) . . . . ?
C10 C20 C30 C44 -38.8(3) . . . . ?
C12 C14 C38 Fe1 -60.19(15) . . . . ?
C12 C14 C38 C28 0.2(2) . . . . ?
C12 C14 C38 C15 177.8(2) . . . . ?
C12 C18 C28 Fe1 60.18(15) . . . . ?
C12 C18 C28 C38 0.1(2) . . . . ?
C12 C18 C28 C52 -177.7(2) . . . . ?
C14 C12 C18 Fe1 60.24(15) . . . . ?
C14 C12 C18 C28 0.0(2) . . . . ?
C14 C12 C18 C50 -177.0(2) . . . . ?
C16 C8 C20 Mn1 132.4(2) . . . . ?
C16 C8 C20 C10 -168.0(2) . . . . ?
C16 C8 C20 C30 -2.2(4) . . . . ?
C18 C12 C14 Fe1 -60.17(15) . . . . ?
C18 C12 C14 C38 -0.2(2) . . . . ?
C18 C12 C14 C53 177.1(2) . . . . ?
C18 C28 C38 Fe1 60.23(15) . . . . ?
C18 C28 C38 C14 -0.2(2) . . . . ?
C18 C28 C38 C15 -177.8(2) . . . . ?
C20 C8 C16 C24 -62.7(3) . . . . ?
C20 C8 C16 C32 61.0(3) . . . . ?
C20 C8 C16 C48 176.4(2) . . . . ?
C50 C18 C28 Fe1 -122.8(2) . . . . ?
C50 C18 C28 C38 177.1(2) . . . . ?
C50 C18 C28 C52 -0.7(4) . . . . ?
C52 C28 C38 Fe1 -122.0(2) . . . . ?
C52 C28 C38 C14 177.6(2) . . . . ?
C52 C28 C38 C15 0.0(4) . . . . ?
C53 C14 C38 Fe1 122.5(2) . . . . ?
C53 C14 C38 C28 -177.0(2) . . . . ?
C53 C14 C38 C15 0.5(4) . . . . ?
C7 C42 C9 F24 42.2(5) . . . . ?
C7 C42 C9 F42 165.0(4) . . . . ?
C7 C42 C9 F50 -75.5(4) . . . . ?
C7 C42 C39 F28 -81.3(5) . . . . ?
C7 C42 C39 F36 162.7(4) . . . . ?
C7 C42 C39 F58 39.0(7) . . . . ?
C29 C12 C14 Fe1 123.1(2) . . . . ?
C29 C12 C14 C38 -176.9(2) . . . . ?
C29 C12 C14 C53 0.4(4) . . . . ?
C29 C12 C18 Fe1 -123.0(2) . . . . ?
C29 C12 C18 C28 176.8(2) . . . . ?
C29 C12 C18 C50 -0.2(4) . . . . ?
C2 C27 C33 F18 164.2(8) . . . . ?
C2 C27 C33 F26 -76.7(10) . . . . ?
C2 C27 C33 F48 43.6(11) . . . . ?
C2 C27 C37 F44 164.3(7) . . . . ?
C2 C27 C37 F46 46.8(9) . . . . ?
C2 C27 C37 F54 -72.8(10) . . . . ?
C33 C27 C2 F4 161.9(7) . . . . ?
C33 C27 C2 F12 42.4(10) . . . . ?
C33 C27 C2 F30 -77.6(12) . . . . ?
C33 C27 C37 F44 -77.0(9) . . . . ?
C33 C27 C37 F46 165.4(7) . . . . ?
C33 C27 C37 F54 45.9(10) . . . . ?
C17 C31 C35 F16 163.8(3) . . . . ?
C17 C31 C35 F32 -75.6(4) . . . . ?
C17 C31 C35 F34 43.9(4) . . . . ?
C17 C31 C19 F14 -77.1(3) . . . . ?
C17 C31 C19 F40 43.1(4) . . . . ?
C17 C31 C19 F52 163.5(3) . . . . ?
C35 C31 C17 F6 163.6(3) . . . . ?
C35 C31 C17 F22 43.6(4) . . . . ?
C35 C31 C17 F38 -77.3(3) . . . . ?
C35 C31 C19 F14 163.2(3) . . . . ?
C35 C31 C19 F40 -76.6(3) . . . . ?
C35 C31 C19 F52 43.8(3) . . . . ?
C9 C42 C7 F1 -77.9(5) . . . . ?
C9 C42 C7 F8 161.6(3) . . . . ?
C9 C42 C7 F10 41.2(5) . . . . ?
C9 C42 C39 F28 159.5(4) . . . . ?
C9 C42 C39 F36 43.5(5) . . . . ?
C9 C42 C39 F58 -80.2(5) . . . . ?
C37 C27 C2 F4 -81.1(9) . . . . ?
C37 C27 C2 F12 159.5(7) . . . . ?
C37 C27 C2 F30 39.5(13) . . . . ?
C37 C27 C33 F18 44.9(10) . . . . ?
C37 C27 C33 F26 164.0(8) . . . . ?
C37 C27 C33 F48 -75.6(11) . . . . ?
C19 C31 C17 F6 43.5(3) . . . . ?
C19 C31 C17 F22 -76.5(4) . . . . ?
C19 C31 C17 F38 162.6(3) . . . . ?
C19 C31 C35 F16 -75.7(4) . . . . ?
C19 C31 C35 F32 44.9(4) . . . . ?
C19 C31 C35 F34 164.4(3) . . . . ?
C39 C42 C7 F1 163.0(4) . . . . ?
C39 C42 C7 F8 42.6(6) . . . . ?
C39 C42 C7 F10 -77.8(5) . . . . ?
C39 C42 C9 F24 161.4(4) . . . . ?
C39 C42 C9 F42 -75.9(5) . . . . ?
C39 C42 C9 F50 43.6(5) . . . . ?
C5 C46 C41 F60 -39.8(11) . . . . ?
C5 C46 C41 F62 79.3(9) . . . . ?
C5 C46 C41 F2 -156.8(7) . . . . ?
C5 C46 C21 F63 -162.7(8) . . . . ?
C5 C46 C21 F17 83.1(9) . . . . ?
C5 C46 C21 F35 -36.0(8) . . . . ?
C41 C46 C5 F20 78.0(11) . . . . ?
C41 C46 C5 F56 -159.6(9) . . . . ?
C41 C46 C5 F33 -35.9(11) . . . . ?
C41 C46 C21 F63 72.0(9) . . . . ?
C41 C46 C21 F17 -42.3(9) . . . . ?
C41 C46 C21 F35 -161.3(6) . . . . ?
C21 C46 C5 F20 -47.1(11) . . . . ?
C21 C46 C5 F56 75.3(11) . . . . ?
C21 C46 C5 F33 -161.0(8) . . . . ?
C21 C46 C41 F60 81.5(9) . . . . ?
C21 C46 C41 F62 -159.4(7) . . . . ?
C21 C46 C41 F2 -35.5(8) . . . . ?
C43 C46 C11 F19 -45.3(14) . . . . ?
C43 C46 C11 F39 92.8(11) . . . . ?
C43 C46 C11 F5 -157.9(7) . . . . ?
C43 C46 C45 F21 75.4(15) . . . . ?
C43 C46 C45 F43 -38.1(11) . . . . ?
C43 C46 C45 F11 -157.0(12) . . . . ?
C11 C46 C43 F9 68.4(12) . . . . ?
C11 C46 C43 F37 -150.5(11) . . . . ?
C11 C46 C43 F41 -41.2(8) . . . . ?
C11 C46 C45 F21 -37.3(16) . . . . ?
C11 C46 C45 F43 -150.8(10) . . . . ?
C11 C46 C45 F11 90.3(13) . . . . ?
C45 C46 C43 F9 -47.3(13) . . . . ?
C45 C46 C43 F37 93.7(12) . . . . ?
C45 C46 C43 F41 -157.0(8) . . . . ?
C45 C46 C11 F19 66.2(14) . . . . ?
C45 C46 C11 F39 -155.8(12) . . . . ?
C45 C46 C11 F5 -46.5(9) . . . . ?
C47 C23 C3 F47 159(3) . . . . ?
C47 C23 C3 F3 -74(4) . . . . ?
C47 C23 C3 F13 53(4) . . . . ?
C47 C23 C49 F25 157(3) . . . . ?
C47 C23 C49 F51 29(4) . . . . ?
C47 C23 C49 F53 -81(4) . . . . ?
C3 C23 C47 F4 159(3) . . . . ?
C3 C23 C47 F23 40(5) . . . . ?
C3 C23 C47 F49 -87(5) . . . . ?
C3 C23 C49 F25 -77(5) . . . . ?
C3 C23 C49 F51 155(4) . . . . ?
C3 C23 C49 F53 46(5) . . . . ?
C49 C23 C47 F4 -65(4) . . . . ?
C49 C23 C47 F23 176(3) . . . . ?
C49 C23 C47 F49 49(5) . . . . ?
C49 C23 C3 F47 32(5) . . . . ?
C49 C23 C3 F3 159(4) . . . . ?
C49 C23 C3 F13 -75(5) . . . . ?
O2 Al08 O1 C46 137.5(8) . . . . ?
O2 Al08 O4 C31 99.1(8) . . . . ?
O2 Al08 O5 C23 35(7) . . . . ?
O2 C25 C51 F27 49(6) . . . . ?
O2 C25 C51 F55 -70(4) . . . . ?
O2 C25 C51 F7 -179(3) . . . . ?
O2 C25 C13 F57 -70(4) . . . . ?
O2 C25 C13 F15 38(5) . . . . ?
O2 C25 C13 F61 153(3) . . . . ?
O2 C25 C39A F29 83(2) . . . . ?
O2 C25 C39A F59 -76(3) . . . . ?
O2 C25 C39A F31 178(2) . . . . ?
C51 C25 C13 F57 60(6) . . . . ?
C51 C25 C13 F15 167(4) . . . . ?
C51 C25 C13 F61 -78(5) . . . . ?
C51 C25 C39A F29 -47(6) . . . . ?
C51 C25 C39A F59 154(4) . . . . ?
C51 C25 C39A F31 48(5) . . . . ?
C13 C25 C51 F27 -70(6) . . . . ?
C13 C25 C51 F55 171(4) . . . . ?
C13 C25 C51 F7 63(5) . . . . ?
C13 C25 C39A F29 -168(4) . . . . ?
C13 C25 C39A F59 33(5) . . . . ?
C13 C25 C39A F31 -73(4) . . . . ?
C39A C25 C51 F27 163(5) . . . . ?
C39A C25 C51 F55 44(6) . . . . ?
C39A C25 C51 F7 -64(6) . . . . ?
C39A C25 C13 F57 -168(4) . . . . ?
C39A C25 C13 F15 -60(6) . . . . ?
C39A C25 C13 F61 54(5) . . . . ?

_olex2_date_sample_data_collection 2022-05-10
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.488
_oxdiff_exptl_absorpt_empirical_full_min 0.787
####################################################################### 
# 
# 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_as06_abs
_database_code_depnum_ccdc_archive 'CCDC 2242847'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2022-11-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C27 H44 Fe Ni P5), 2(B C24 F20), [+ solvents]1[CH2Cl2]'
_chemical_formula_sum            'C102 H88 B2 F40 Fe2 Ni2 P10'
_chemical_formula_weight         2634.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C103H88B2F40Fe2Ni2P10Cl2
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'
Ni Ni -3.0029 0.5091 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.8271(2)
_cell_length_b                   19.95370(10)
_cell_length_c                   17.9342(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.1610(10)
_cell_angle_gamma                90
_cell_volume                     5466.65(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32783
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      66.5800
_cell_measurement_theta_min      4.3140
_shelx_estimated_absorpt_T_max   0.414
_shelx_estimated_absorpt_T_min   0.329
_exptl_absorpt_coefficient_mu    4.886
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.308
_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_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -8 3 0.0792
1 -12 -3 0.1349
-1 12 3 0.0844
6 4 6 0.1391
-6 -4 -6 0.1391
5 3 -11 0.1293
-6 6 9 0.1340
-4 12 2 0.1010
-2 -10 8 0.0865
-5 -4 11 0.1232
0 -12 4 0.0732
6 -5 -10 0.1515
4 -12 -2 0.1220
0 2 -11 0.1242
-3 10 7 0.0986
-2 3 11 0.1108
2 -10 6 0.0639
10 1 -4 0.0909
-10 -2 2 0.1611
-10 4 2 0.1396
-3 0 -10 0.1202
-8 7 -2 0.1319
-10 3 0 0.1345
-10 -1 4 0.1504

_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.219
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
6.6400 -8.3068 2.6912 0.0150 0.5839 -0.8117
0.7131 -12.4481 -3.2249 -0.0094 -0.3580 -0.9337
-0.5800 12.4147 3.3193 0.0098 0.3745 0.9272
6.4969 3.5846 6.1947 0.0258 0.9976 0.0637
-6.4969 -3.5846 -6.1947 -0.0258 -0.9976 -0.0637
5.3741 2.7689 -10.8646 -0.9829 -0.1825 0.0239
-6.3544 5.6194 9.2474 0.7734 0.1436 0.6175
-3.6924 12.0661 1.8119 0.0646 0.0120 0.9978
-2.0133 -9.7981 7.6156 0.7513 0.1395 -0.6451
-4.8360 -4.4466 10.5678 0.9700 0.1801 -0.1634
0.4591 -12.0220 4.0327 0.4520 0.0839 -0.8880
6.3869 -4.9525 -9.5763 -0.8077 -0.1499 -0.5701
3.7231 -12.0467 -1.8754 -0.0703 -0.0131 -0.9974
0.3666 1.6817 -11.2442 -0.7563 -0.6463 0.1010
-3.1546 9.8445 7.3737 0.4309 0.3681 0.8239
-1.5710 2.8289 11.2950 0.7329 0.6263 0.2659
2.2875 -10.1761 5.8205 0.4469 0.3819 -0.8090
10.1715 0.5765 -4.4815 -0.7617 0.5841 -0.2806
-10.0548 -2.4409 2.1518 0.6434 -0.7529 0.1387
-9.6702 4.3184 2.2657 0.5097 -0.5964 0.6201
-2.5484 -0.0062 -10.1289 -0.5210 -0.8507 0.0702
-7.9345 6.6104 -1.9065 0.1250 -0.6728 0.7292
-9.6438 3.3097 0.2641 0.4007 -0.7374 0.5438
-10.1183 -1.4013 4.4830 0.7743 -0.5938 0.2187

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52429
_diffrn_reflns_point_group_measured_fraction_full 0.803
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        66.813
_diffrn_reflns_theta_max         66.813
_diffrn_reflns_theta_min         3.644
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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 -19.00   1.00    1.00    --  -43.23  25.00  38.00   25
  2  ω    -87.00 -61.00   1.00    1.00    --  -43.23 -25.00-125.00   26
  3  ω    -31.00  60.00   1.00    1.00    --   43.23 -25.00-125.00   91
  4  ω     44.00 114.00   1.00    1.00    --   43.23  25.00  38.00   70
  5  ω     84.00 109.00   1.00    3.00    --   86.50  25.00  38.00   25
  6  ω    -67.00 -42.00   1.00    3.00    --  -90.00  25.00  38.00   25
  7  ω   -142.00-106.00   1.00    3.00    --  -90.00 -25.00-125.00   36
  8  ω    -54.00 -27.00   1.00    1.00    --  -43.23  19.00 -90.00   27
  9  ω    -15.00  12.00   1.00    1.00    --  -43.23  19.00 -90.00   27
 10  ω      6.00  65.00   1.00    1.00    --   43.23-125.00-120.00   59
 11  ω   -156.00-130.00   1.00    3.00    --  -90.00-125.00  30.00   26
 12  ω   -161.00 -78.00   1.00    3.00    --  -90.00 -70.00 -51.97   83
 13  ω    -90.00 -64.00   1.00    3.00    --  -90.00 107.00 112.01   26
 14  ω   -157.00-131.00   1.00    3.00    --  -90.00 -94.00 -90.00   26
 15  ω   -155.00 -63.00   1.00    3.00    --  -90.00 -61.00  30.00   92
 16  ω    -86.00 -28.00   1.00    3.00    --  -90.00 125.00-180.00   58
 17  ω   -141.00-115.00   1.00    3.00    --  -90.00-107.00 157.27   26
 18  ω    -98.00 -64.00   1.00    3.00    --  -90.00  40.00  61.87   34
 19  ω    -80.00 -31.00   1.00    3.00    --  -90.00 125.00  30.00   49
 20  ω   -147.00-104.00   1.00    3.00    --  -90.00 -76.00 114.28   43
 21  ω   -130.00-104.00   1.00    3.00    --  -90.00 -46.00 147.37   26
 22  ω   -107.00 -81.00   1.00    3.00    --  -90.00  45.00 -90.00   26
 23  ω   -157.00-115.00   1.00    3.00    --  -90.00 -50.00 117.03   42
 24  ω    -56.00 -31.00   1.00    3.00    --  -90.00  45.00 -90.00   25
 25  ω    -63.00 -13.00   1.00    3.00    --  -90.00 107.00 112.01   50
 26  ω    -97.00 -35.00   1.00    3.00    --  -90.00 125.00  60.00   62
 27  ω   -134.00-104.00   1.00    3.00    --  -90.00 -77.00  60.00   30
 28  ω   -163.00-110.00   1.00    3.00    --  -90.00-125.00  60.00   53
 29  ω   -108.00 -76.00   1.00    3.00    --  -90.00 115.00 127.32   32
 30  ω    -67.00 -25.00   1.00    3.00    --  -90.00 115.00 127.32   42
 31  ω   -107.00 -81.00   1.00    3.00    --  -90.00 113.00 173.34   26
 32  ω   -160.00-124.00   1.00    3.00    --  -90.00 -69.00-171.91   36
 33  ω   -160.00 -98.00   1.00    3.00    --  -90.00-125.00   0.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0460763000
_diffrn_orient_matrix_UB_12      -0.0182142000
_diffrn_orient_matrix_UB_13      0.0630372000
_diffrn_orient_matrix_UB_21      0.0841180000
_diffrn_orient_matrix_UB_22      0.0173023000
_diffrn_orient_matrix_UB_23      0.0628124000
_diffrn_orient_matrix_UB_31      -0.0313186000
_diffrn_orient_matrix_UB_32      0.0729771000
_diffrn_orient_matrix_UB_33      0.0009086000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.565
_reflns_Friedel_fraction_full    0.598
_reflns_Friedel_fraction_max     0.598
_reflns_number_gt                15076
_reflns_number_total             15560
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.488(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1449
_refine_ls_number_reflns         15560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0363
_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)+(0.0474P)²+4.1109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51216
 0.48784
2. Others
 Fixed X: Ni2(0.82961)
 Fixed Y: Ni2(0.20365)
 Fixed Z: Ni2(1.147282)
3.a Aromatic/amide H refined with riding coordinates:
 C68(H68), C80(H80), C77(H77), C39(H39)
3.b Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C92(H92A,H92B,H92C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C7(H7A,H7B,H7C), C29(H29A,H29B,H29C), C61(H61A,H61B,H61C), C65(H65A,
 H65B,H65C), C33(H33A,H33B,H33C), C69(H69A,H69B,H69C), C35(H35A,H35B,H35C),
 C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C37(H37A,H37B,H37C), C11(H11A,H11B,
 H11C), C89(H89A,H89B,H89C), C45(H45A,H45B,H45C), C91(H91A,H91B,H91C), C23(H23A,
 H23B,H23C), C93(H93A,H93B,H93C), C47(H47A,H47B,H47C), C95(H95A,H95B,H95C),
 C3(H3A,H3B,H3C), C97(H97A,H97B,H97C), C49(H49A,H49B,H49C), C99(H99A,H99B,H99C),
  C25(H25A,H25B,H25C), C101(H10A,H10B,H10C)
;
_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
Ni1 Ni -0.15826(5) 0.28289(5) 1.65078(4) 0.01778(17) Uani 1 1 d . . . . .
Fe1 Fe -0.26552(5) 0.13884(6) 1.62695(4) 0.01874(16) Uani 1 1 d . . . . .
P1 P -0.18924(10) 0.19812(9) 1.55540(8) 0.0312(3) Uani 1 1 d . . . . .
P4 P -0.20151(9) 0.21212(9) 1.74000(7) 0.0297(3) Uani 1 1 d . . . . .
P6 P -0.11959(9) 0.16919(8) 1.66938(9) 0.0309(3) Uani 1 1 d . . . . .
P8 P -0.33614(9) 0.21926(8) 1.67568(8) 0.0311(3) Uani 1 1 d . . . . .
P10 P -0.30094(9) 0.25381(9) 1.57525(8) 0.0335(3) Uani 1 1 d . . . . .
F1 F 0.41641(18) 0.40753(15) 1.19065(17) 0.0258(6) Uani 1 1 d . . . . .
F4 F 0.37396(17) 0.08803(15) 0.83276(16) 0.0230(6) Uani 1 1 d . . . . .
F6 F 0.20757(17) 0.35701(16) 1.31064(16) 0.0237(6) Uani 1 1 d . . . . .
F8 F 0.21923(17) 0.33823(15) 0.71456(16) 0.0246(6) Uani 1 1 d . . . . .
F10 F 0.37112(19) 0.32695(16) 0.83721(17) 0.0275(6) Uani 1 1 d . . . . .
F12 F 0.23147(18) 0.15220(15) 1.20855(16) 0.0258(6) Uani 1 1 d . . . . .
F14 F 0.37899(18) 0.39965(16) 1.34141(16) 0.0253(6) Uani 1 1 d . . . . .
F16 F 0.50278(17) 0.28567(15) 0.76428(16) 0.0251(6) Uani 1 1 d . . . . .
F18 F 0.52092(18) 0.20634(15) 1.27792(16) 0.0271(6) Uani 1 1 d . . . . .
F20 F 0.20191(18) 0.12764(15) 0.81157(16) 0.0248(6) Uani 1 1 d . . . . .
F22 F 0.22285(19) 0.42975(16) 0.6081(2) 0.0333(7) Uani 1 1 d . . . . .
F24 F 0.14070(17) 0.20182(16) 0.68063(16) 0.0253(6) Uani 1 1 d . . . . .
F26 F 0.45515(18) 0.27980(16) 1.14424(16) 0.0262(6) Uani 1 1 d . . . . .
F28 F 0.67812(18) 0.36599(17) 1.44888(18) 0.0325(7) Uani 1 1 d . . . . .
F30 F 0.42633(19) 0.20859(16) 0.62804(16) 0.0282(6) Uani 1 1 d . . . . .
F32 F 0.40009(17) 0.08276(16) 0.68005(16) 0.0251(6) Uani 1 1 d . . . . .
F34 F 0.15716(17) 0.28358(16) 1.17692(16) 0.0270(6) Uani 1 1 d . . . . .
F36 F 0.5295(2) 0.43889(17) 1.43643(18) 0.0327(7) Uani 1 1 d . . . . .
F38 F 0.1583(2) 0.15814(18) 0.93885(18) 0.0345(7) Uani 1 1 d . . . . .
F40 F 0.67065(18) 0.24878(18) 1.36911(18) 0.0327(7) Uani 1 1 d . . . . .
F5 F 0.37902(19) 0.15880(16) 1.33981(17) 0.0282(6) Uani 1 1 d . . . . .
F21 F 0.65443(18) 0.25010(17) 0.85808(16) 0.0298(7) Uani 1 1 d . . . . .
F11 F 0.52599(19) 0.05476(16) 0.92784(17) 0.0311(7) Uani 1 1 d . . . . .
F23 F 0.04827(19) 0.11599(17) 0.57556(19) 0.0362(8) Uani 1 1 d . . . . .
F3 F 0.1966(2) 0.20214(19) 1.50150(17) 0.0375(8) Uani 1 1 d . . . . .
F25 F 0.3139(2) 0.12181(17) 1.45660(17) 0.0344(7) Uani 1 1 d . . . . .
F13 F 0.67118(18) 0.13359(17) 0.93852(17) 0.0309(7) Uani 1 1 d . . . . .
F27 F 0.2136(2) 0.27293(19) 1.01662(17) 0.0397(8) Uani 1 1 d . . . . .
F7 F 0.4231(2) 0.29929(17) 0.51820(17) 0.0356(7) Uani 1 1 d . . . . .
F29 F 0.3272(2) 0.48810(17) 1.08215(19) 0.0369(8) Uani 1 1 d . . . . .
F15 F 0.06851(19) 0.36895(18) 1.07031(19) 0.0381(8) Uani 1 1 d . . . . .
F31 F 0.4591(2) 0.19317(18) 1.03311(18) 0.0356(7) Uani 1 1 d . . . . .
F2 F 0.2356(2) 0.06732(16) 1.09683(18) 0.0321(7) Uani 1 1 d . . . . .
F33 F 0.3078(2) 0.00249(17) 0.57195(19) 0.0357(7) Uani 1 1 d . . . . .
F17 F 0.3215(2) 0.35732(19) 0.96419(18) 0.0382(8) Uani 1 1 d . . . . .
F35 F 0.3196(2) 0.40969(18) 0.50478(19) 0.0387(8) Uani 1 1 d . . . . .
F9 F 0.1467(2) 0.32028(18) 1.42670(18) 0.0353(7) Uani 1 1 d . . . . .
F37 F 0.1540(2) 0.47012(18) 1.01891(19) 0.0417(8) Uani 1 1 d . . . . .
F19 F 0.1319(2) 0.01827(18) 0.5162(2) 0.0424(8) Uani 1 1 d . . . . .
F39 F 0.3480(2) 0.08532(17) 1.00669(18) 0.0378(8) Uani 1 1 d . . . . .
C1 C 0.2362(3) 0.2977(3) 1.3427(3) 0.0206(10) Uani 1 1 d . . . . .
C4 C 0.2907(3) 0.1653(3) 1.1676(3) 0.0203(10) Uani 1 1 d . . . . .
C6 C 0.2947(3) 0.2584(2) 1.3161(2) 0.0167(9) Uani 1 1 d . . . . .
C8 C -0.3107(3) 0.0663(3) 1.5391(3) 0.0252(11) Uani 1 1 d . . . . .
C10 C 0.4418(3) 0.3019(3) 1.3013(3) 0.0193(10) Uani 1 1 d . . . . .
C12 C 0.5184(3) 0.2652(3) 1.3141(3) 0.0205(10) Uani 1 1 d . . . . .
C14 C 0.2913(3) 0.1200(3) 1.1097(3) 0.0233(10) Uani 1 1 d . . . . .
C16 C -0.3769(3) 0.0790(3) 1.5774(3) 0.0236(10) Uani 1 1 d . . . . .
C18 C 0.4006(3) 0.2266(3) 1.1357(3) 0.0209(10) Uani 1 1 d . . . . .
C20 C 0.1853(3) 0.1517(3) 0.6559(3) 0.0193(10) Uani 1 1 d . . . . .
C22 C 0.5927(3) 0.1509(3) 0.8921(3) 0.0226(10) Uani 1 1 d . . . . .
C24 C 0.3122(3) 0.0946(3) 0.6557(3) 0.0190(10) Uani 1 1 d . . . . .
C26 C 0.2910(3) 0.3403(2) 1.1913(3) 0.0174(9) Uani 1 1 d . . . . .
C28 C 0.4503(3) 0.3604(3) 1.3456(3) 0.0199(9) Uani 1 1 d . . . . .
C30 C 0.3252(3) 0.2689(2) 0.6794(2) 0.0190(9) Uani 1 1 d . . . . .
C32 C 0.3154(3) 0.2843(3) 0.8592(3) 0.0209(10) Uani 1 1 d . . . . .
C34 C 0.5199(3) 0.1109(3) 0.8855(3) 0.0226(10) Uani 1 1 d . . . . .
C36 C -0.0736(3) 0.3451(3) 1.5992(3) 0.0209(10) Uani 1 1 d . . . . .
C38 C 0.3302(3) 0.3940(2) 1.1637(3) 0.0175(9) Uani 1 1 d . . . . .
C40 C 0.3458(3) 0.2203(3) 1.1853(3) 0.0185(9) Uani 1 1 d . . . . .
C42 C 0.2035(3) 0.2792(3) 1.4043(3) 0.0239(10) Uani 1 1 d . . . . .
C44 C 0.5839(3) 0.2097(3) 0.8504(3) 0.0214(10) Uani 1 1 d . . . . .
C46 C -0.2348(3) 0.0411(2) 1.5952(3) 0.0225(10) Uani 1 1 d . . . . .
C48 C 0.5968(3) 0.2859(3) 1.3621(3) 0.0246(11) Uani 1 1 d . . . . .
C50 C 0.2662(4) 0.0516(3) 0.5999(3) 0.0245(11) Uani 1 1 d . . . . .
C52 C -0.2547(3) 0.0395(3) 1.6681(3) 0.0224(10) Uani 1 1 d . . . . .
C54 C 0.1366(3) 0.1089(3) 0.6019(3) 0.0240(10) Uani 1 1 d . . . . .
C56 C 0.4425(3) 0.1294(2) 0.8359(2) 0.0168(9) Uani 1 1 d . . . . .
C58 C 0.3473(4) 0.1291(3) 1.0637(3) 0.0271(11) Uani 1 1 d . . . . .
C60 C -0.1961(4) 0.0157(3) 1.7425(3) 0.0340(13) Uani 1 1 d . . . . .
H60A H -0.134876 0.021790 1.741653 0.051 Uiso 1 1 calc R U . . .
H60B H -0.207169 -0.031902 1.749503 0.051 Uiso 1 1 calc R U . . .
H60C H -0.207563 0.041543 1.785261 0.051 Uiso 1 1 calc R U . . .
C62 C 0.1972(3) 0.4293(3) 1.0749(3) 0.0246(11) Uani 1 1 d . . . . .
C64 C 0.3739(3) 0.2625(3) 0.6256(3) 0.0206(10) Uani 1 1 d . . . . .
C66 C 0.2753(3) 0.1476(2) 0.6860(2) 0.0171(9) Uani 1 1 d . . . . .
C68 C -0.1506(3) 0.3791(2) 1.6058(3) 0.0205(10) Uani 1 1 d . . . . .
H68 H -0.195426 0.394677 1.563073 0.025 Uiso 1 1 calc R U . . .
C70 C 0.4292(3) 0.1872(2) 0.7908(3) 0.0182(9) Uani 1 1 d . . . . .
C72 C 0.2853(4) 0.4378(3) 1.1075(3) 0.0243(11) Uani 1 1 d . . . . .
C74 C 0.3194(3) 0.1998(3) 1.3580(3) 0.0214(10) Uani 1 1 d . . . . .
C76 C 0.2387(3) 0.2579(3) 0.9525(3) 0.0276(11) Uani 1 1 d . . . . .
C78 C 0.2287(3) 0.2201(3) 1.4419(3) 0.0263(11) Uani 1 1 d . . . . .
C80 C -0.0288(3) 0.3265(3) 1.6749(3) 0.0247(11) Uani 1 1 d . . . . .
H80 H 0.024138 0.301493 1.688288 0.030 Uiso 1 1 calc R U . . .
C82 C 0.2102(3) 0.2003(3) 0.9126(3) 0.0240(10) Uani 1 1 d . . . . .
C84 C 0.3733(4) 0.3083(3) 0.5674(3) 0.0277(11) Uani 1 1 d . . . . .
C86 C -0.0413(3) 0.3383(3) 1.5277(3) 0.0201(10) Uani 1 1 d . . . . .
C88 C 0.1776(3) 0.0587(3) 0.5728(3) 0.0270(11) Uani 1 1 d . . . . .
C90 C 0.1551(3) 0.3782(3) 1.1016(3) 0.0265(11) Uani 1 1 d . . . . .
C92 C 0.0100(3) 0.2736(3) 1.5288(3) 0.0269(11) Uani 1 1 d . . . . .
H92A H 0.061382 0.273819 1.573376 0.040 Uiso 1 1 calc R U . . .
H92B H 0.029080 0.270206 1.481130 0.040 Uiso 1 1 calc R U . . .
H92C H -0.027321 0.235291 1.532499 0.040 Uiso 1 1 calc R U . . .
C94 C 0.6022(3) 0.3448(3) 1.4028(3) 0.0232(10) Uani 1 1 d . . . . .
C96 C -0.3426(3) 0.0617(3) 1.6578(3) 0.0229(10) Uani 1 1 d . . . . .
C98 C 0.4034(3) 0.1827(3) 1.0778(3) 0.0255(11) Uani 1 1 d . . . . .
C100 C 0.2922(3) 0.3009(3) 0.9250(3) 0.0245(11) Uani 1 1 d . . . . .
C102 C 0.2735(3) 0.3256(3) 0.6692(3) 0.0215(10) Uani 1 1 d . . . . .
C51 C 0.0196(3) 0.3987(3) 1.5277(3) 0.0277(11) Uani 1 1 d . . . . .
H51A H -0.013091 0.440381 1.527638 0.042 Uiso 1 1 calc R U . . .
H51B H 0.041563 0.396928 1.481447 0.042 Uiso 1 1 calc R U . . .
H51C H 0.068951 0.396973 1.573898 0.042 Uiso 1 1 calc R U . . .
C13 C -0.1520(3) 0.3866(3) 1.6848(3) 0.0248(11) Uani 1 1 d . . . . .
C53 C -0.1168(3) 0.3415(3) 1.4542(3) 0.0239(10) Uani 1 1 d . . . . .
H53A H -0.154300 0.302009 1.451661 0.036 Uiso 1 1 calc R U . . .
H53B H -0.093125 0.342278 1.408860 0.036 Uiso 1 1 calc R U . . .
H53C H -0.151282 0.382144 1.454945 0.036 Uiso 1 1 calc R U . . .
C27 C 0.5271(3) 0.3818(3) 1.3956(3) 0.0228(10) Uani 1 1 d . . . . .
C55 C 0.2869(3) 0.1798(3) 1.4188(3) 0.0248(11) Uani 1 1 d . . . . .
C7 C -0.3203(4) 0.0748(3) 1.4550(3) 0.0340(13) Uani 1 1 d . . . . .
H7A H -0.358141 0.113396 1.436008 0.051 Uiso 1 1 calc R U . . .
H7B H -0.346599 0.034315 1.427518 0.051 Uiso 1 1 calc R U . . .
H7C H -0.262645 0.082279 1.445910 0.051 Uiso 1 1 calc R U . . .
C57 C 0.5042(3) 0.2263(3) 0.8014(3) 0.0204(10) Uani 1 1 d . . . . .
C29 C -0.1521(4) 0.0170(3) 1.5786(4) 0.0350(13) Uani 1 1 d . . . . .
H29A H -0.137142 0.046390 1.540134 0.053 Uiso 1 1 calc R U . . .
H29B H -0.160425 -0.028850 1.558458 0.053 Uiso 1 1 calc R U . . .
H29C H -0.104563 0.017729 1.626239 0.053 Uiso 1 1 calc R U . . .
C59 C 0.2021(3) 0.3351(3) 1.1574(3) 0.0198(10) Uani 1 1 d . . . . .
C15 C 0.2720(3) 0.3737(3) 0.6123(3) 0.0242(10) Uani 1 1 d . . . . .
B1 B 0.3287(3) 0.2075(3) 0.7422(3) 0.0181(10) Uani 1 1 d . . . . .
C61 C -0.4674(3) 0.1014(3) 1.5401(4) 0.0355(13) Uani 1 1 d . . . . .
H61A H -0.493406 0.120877 1.579091 0.053 Uiso 1 1 calc R U . . .
H61B H -0.502509 0.063013 1.515690 0.053 Uiso 1 1 calc R U . . .
H61C H -0.466165 0.135242 1.500710 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3213(4) 0.3650(3) 0.5611(3) 0.0288(11) Uani 1 1 d . . . . .
C63 C 0.2338(3) 0.1864(3) 0.8458(3) 0.0197(10) Uani 1 1 d . . . . .
C2 C 0.2869(3) 0.2269(3) 0.8146(3) 0.0201(10) Uani 1 1 d . . . . .
C65 C -0.3916(4) 0.0629(3) 1.7187(3) 0.0319(12) Uani 1 1 d . . . . .
H65A H -0.350376 0.069742 1.769424 0.048 Uiso 1 1 calc R U . . .
H65B H -0.422096 0.020090 1.718538 0.048 Uiso 1 1 calc R U . . .
H65C H -0.434353 0.099453 1.708171 0.048 Uiso 1 1 calc R U . . .
C33 C -0.2766(4) 0.3977(3) 1.7514(3) 0.0356(13) Uani 1 1 d . . . . .
H33A H -0.317893 0.367962 1.716332 0.053 Uiso 1 1 calc R U . . .
H33B H -0.309167 0.431464 1.772342 0.053 Uiso 1 1 calc R U . . .
H33C H -0.239985 0.371443 1.793843 0.053 Uiso 1 1 calc R U . . .
C67 C -0.0747(3) 0.3507(3) 1.7290(3) 0.0267(11) Uani 1 1 d . . . . .
C17 C -0.0283(4) 0.3446(3) 1.8156(3) 0.0352(13) Uani 1 1 d . . . . .
C69 C 0.0224(4) 0.2782(4) 1.8328(3) 0.0445(16) Uani 1 1 d . . . . .
H69A H -0.017981 0.240662 1.815815 0.067 Uiso 1 1 calc R U . . .
H69B H 0.049168 0.274542 1.888499 0.067 Uiso 1 1 calc R U . . .
H69C H 0.068177 0.277117 1.805181 0.067 Uiso 1 1 calc R U . . .
C35 C 0.0412(5) 0.4007(4) 1.8332(4) 0.0531(19) Uani 1 1 d . . . . .
H35A H 0.080697 0.395570 1.799587 0.080 Uiso 1 1 calc R U . . .
H35B H 0.074990 0.397728 1.887339 0.080 Uiso 1 1 calc R U . . .
H35C H 0.012220 0.444439 1.823833 0.080 Uiso 1 1 calc R U . . .
C71 C -0.0862(4) 0.3476(4) 1.8724(3) 0.0399(14) Uani 1 1 d . . . . .
H71A H -0.114259 0.391636 1.869147 0.060 Uiso 1 1 calc R U . . .
H71B H -0.049960 0.340244 1.925138 0.060 Uiso 1 1 calc R U . . .
H71C H -0.131235 0.312682 1.859162 0.060 Uiso 1 1 calc R U . . .
C9 C -0.2182(4) 0.4329(3) 1.7069(3) 0.0376(14) Uani 1 1 d . . . . .
C73 C -0.2769(5) 0.4646(4) 1.6352(4) 0.0527(19) Uani 1 1 d . . . . .
H73A H -0.241051 0.489715 1.607797 0.079 Uiso 1 1 calc R U . . .
H73B H -0.318121 0.495170 1.650143 0.079 Uiso 1 1 calc R U . . .
H73C H -0.309430 0.429542 1.601393 0.079 Uiso 1 1 calc R U . . .
B2 B 0.3432(3) 0.2806(3) 1.2488(3) 0.0186(10) Uani 1 1 d . . . . .
C37 C -0.1660(5) 0.4914(3) 1.7568(4) 0.0539(19) Uani 1 1 d . . . . .
H37A H -0.131464 0.473638 1.806355 0.081 Uiso 1 1 calc R U . . .
H37B H -0.207070 0.525183 1.765963 0.081 Uiso 1 1 calc R U . . .
H37C H -0.126690 0.512002 1.729200 0.081 Uiso 1 1 calc R U . . .
C75 C 0.6705(3) 0.4273(3) 1.1619(3) 0.0244(11) Uani 1 1 d . . . . .
Ni2 Ni 0.829610 0.203650 1.147282 0.01754(17) Uani 1 1 d . . . . .
P5 P 0.80945(12) 0.29132(9) 1.04297(9) 0.0402(4) Uani 1 1 d . . . . .
P3 P 0.69647(10) 0.26078(8) 1.17895(9) 0.0358(3) Uani 1 1 d . . . . .
P7 P 0.68974(10) 0.25542(9) 1.05975(9) 0.0360(3) Uani 1 1 d . . . . .
P2 P 0.89239(9) 0.31819(9) 1.15279(12) 0.0446(4) Uani 1 1 d . . . . .
C19 C 0.9107(3) 0.1320(2) 1.1021(2) 0.0171(9) Uani 1 1 d . . . . .
C77 C 0.9495(3) 0.1439(3) 1.1816(3) 0.0217(10) Uani 1 1 d . . . . .
H77 H 1.005516 0.163512 1.201588 0.026 Uiso 1 1 calc R U . . .
C39 C 0.8271(3) 0.1041(2) 1.0984(3) 0.0165(9) Uani 1 1 d . . . . .
H39 H 0.785465 0.091794 1.051938 0.020 Uiso 1 1 calc R U . . .
C79 C 0.8933(3) 0.1225(2) 1.2281(2) 0.0175(9) Uani 1 1 d . . . . .
C5 C 0.8138(3) 0.0970(2) 1.1748(3) 0.0191(9) Uani 1 1 d . . . . .
Fe2 Fe 0.74580(5) 0.35561(6) 1.12319(4) 0.01869(16) Uani 1 1 d . . . . .
P9 P 0.82073(12) 0.30062(9) 1.23612(8) 0.0426(4) Uani 1 1 d . . . . .
C81 C 0.9560(3) 0.1373(3) 1.0379(3) 0.0222(10) Uani 1 1 d . . . . .
C41 C 0.9269(3) 0.1204(3) 1.3170(3) 0.0247(10) Uani 1 1 d . . . . .
C83 C 0.7322(3) 0.0590(2) 1.1828(3) 0.0215(10) Uani 1 1 d . . . . .
C21 C 0.7722(3) 0.4536(3) 1.0947(3) 0.0247(11) Uani 1 1 d . . . . .
C85 C 0.7573(3) 0.4514(3) 1.1704(3) 0.0247(11) Uani 1 1 d . . . . .
C43 C 0.6969(4) 0.4293(3) 1.0410(3) 0.0260(11) Uani 1 1 d . . . . .
C87 C 0.6326(3) 0.4138(3) 1.0820(3) 0.0242(10) Uani 1 1 d . . . . .
C11 C 0.8901(3) 0.1389(3) 0.9578(3) 0.0266(11) Uani 1 1 d . . . . .
H11A H 0.855561 0.097512 0.949954 0.040 Uiso 1 1 calc R U . . .
H11B H 0.921749 0.142761 0.917802 0.040 Uiso 1 1 calc R U . . .
H11C H 0.850945 0.177466 0.954699 0.040 Uiso 1 1 calc R U . . .
C89 C 1.0141(3) 0.0742(3) 1.0441(3) 0.0288(11) Uani 1 1 d . . . . .
H89A H 1.056743 0.073394 1.094727 0.043 Uiso 1 1 calc R U . . .
H89B H 1.044985 0.075218 1.003367 0.043 Uiso 1 1 calc R U . . .
H89C H 0.977275 0.034048 1.038119 0.043 Uiso 1 1 calc R U . . .
C45 C 1.0155(4) 0.1983(3) 1.0478(3) 0.0325(12) Uani 1 1 d . . . . .
H45A H 0.980464 0.239090 1.045119 0.049 Uiso 1 1 calc R U . . .
H45B H 1.045797 0.198939 1.006625 0.049 Uiso 1 1 calc R U . . .
H45C H 1.058736 0.196002 1.098102 0.049 Uiso 1 1 calc R U . . .
C91 C 0.8729(4) 0.1619(3) 1.3606(3) 0.0299(11) Uani 1 1 d . . . . .
H91A H 0.883240 0.209751 1.354381 0.045 Uiso 1 1 calc R U . . .
H91B H 0.890493 0.150279 1.415604 0.045 Uiso 1 1 calc R U . . .
H91C H 0.810490 0.152069 1.339565 0.045 Uiso 1 1 calc R U . . .
C23 C 1.0203(4) 0.1494(3) 1.3427(3) 0.0364(13) Uani 1 1 d . . . . .
H23A H 1.058868 0.123752 1.318542 0.055 Uiso 1 1 calc R U . . .
H23B H 1.041849 0.146304 1.399011 0.055 Uiso 1 1 calc R U . . .
H23C H 1.019439 0.196397 1.326817 0.055 Uiso 1 1 calc R U . . .
C93 C 0.9323(4) 0.0476(3) 1.3446(3) 0.0349(13) Uani 1 1 d . . . . .
H93A H 0.873325 0.028488 1.333515 0.052 Uiso 1 1 calc R U . . .
H93B H 0.959336 0.046037 1.400419 0.052 Uiso 1 1 calc R U . . .
H93C H 0.967885 0.021657 1.317693 0.052 Uiso 1 1 calc R U . . .
C47 C 0.6541(3) 0.0708(3) 1.1128(3) 0.0291(11) Uani 1 1 d . . . . .
H47A H 0.642234 0.118963 1.106603 0.044 Uiso 1 1 calc R U . . .
H47B H 0.602481 0.047794 1.120797 0.044 Uiso 1 1 calc R U . . .
H47C H 0.667661 0.053184 1.066240 0.044 Uiso 1 1 calc R U . . .
C95 C 0.7542(4) -0.0166(3) 1.1845(3) 0.0321(12) Uani 1 1 d . . . . .
H95A H 0.772767 -0.028398 1.138108 0.048 Uiso 1 1 calc R U . . .
H95B H 0.702229 -0.042740 1.185843 0.048 Uiso 1 1 calc R U . . .
H95C H 0.801614 -0.026579 1.230526 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7016(4) 0.0764(3) 1.2546(3) 0.0318(12) Uani 1 1 d . . . . .
H3A H 0.746756 0.063368 1.301046 0.048 Uiso 1 1 calc R U . . .
H3B H 0.647258 0.052174 1.253088 0.048 Uiso 1 1 calc R U . . .
H3C H 0.691053 0.124725 1.255768 0.048 Uiso 1 1 calc R U . . .
C97 C 0.8531(4) 0.4802(3) 1.0759(4) 0.0383(14) Uani 1 1 d . . . . .
H97A H 0.904541 0.469661 1.118290 0.057 Uiso 1 1 calc R U . . .
H97B H 0.848195 0.528879 1.068978 0.057 Uiso 1 1 calc R U . . .
H97C H 0.859439 0.459337 1.028163 0.057 Uiso 1 1 calc R U . . .
C49 C 0.8181(4) 0.4748(3) 1.2444(3) 0.0334(12) Uani 1 1 d . . . . .
H49A H 0.804457 0.521400 1.254089 0.050 Uiso 1 1 calc R U . . .
H49B H 0.878617 0.471877 1.240607 0.050 Uiso 1 1 calc R U . . .
H49C H 0.810988 0.446503 1.287024 0.050 Uiso 1 1 calc R U . . .
C99 C 0.6818(4) 0.4247(3) 0.9545(3) 0.0363(14) Uani 1 1 d . . . . .
H99A H 0.738251 0.422123 0.941769 0.054 Uiso 1 1 calc R U . . .
H99B H 0.649854 0.464433 0.930145 0.054 Uiso 1 1 calc R U . . .
H99C H 0.647394 0.384426 0.935433 0.054 Uiso 1 1 calc R U . . .
C25 C 0.5402(4) 0.3919(3) 1.0457(4) 0.0353(13) Uani 1 1 d . . . . .
H25A H 0.520419 0.362376 1.081505 0.053 Uiso 1 1 calc R U . . .
H25B H 0.537816 0.367616 0.997719 0.053 Uiso 1 1 calc R U . . .
H25C H 0.502031 0.431279 1.034364 0.053 Uiso 1 1 calc R U . . .
C101 C 0.6251(4) 0.4215(3) 1.2248(3) 0.0333(13) Uani 1 1 d . . . . .
H10A H 0.581668 0.385434 1.212418 0.050 Uiso 1 1 calc R U . . .
H10B H 0.595640 0.463937 1.229513 0.050 Uiso 1 1 calc R U . . .
H10C H 0.668054 0.411495 1.273678 0.050 Uiso 1 1 calc R U . . .


_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
Ni1 P1 2.3640(15) . ?
Ni1 P4 2.3655(15) . ?
Ni1 P6 2.3507(16) . ?
Ni1 P10 2.3814(15) . ?
Ni1 C36 2.200(5) . ?
Ni1 C68 2.097(5) . ?
Ni1 C80 2.163(5) . ?
Ni1 C13 2.153(5) . ?
Ni1 C67 2.140(5) . ?
Fe1 P1 2.3052(15) . ?
Fe1 P4 2.4901(15) . ?
Fe1 P6 2.3154(15) . ?
Fe1 P8 2.2580(16) . ?
Fe1 P10 2.4829(17) . ?
Fe1 C8 2.122(5) . ?
Fe1 C16 2.122(5) . ?
Fe1 C46 2.123(5) . ?
Fe1 C52 2.106(5) . ?
Fe1 C96 2.125(5) . ?
P1 P6 2.133(2) . ?
P1 P10 2.195(2) . ?
P4 P6 2.209(2) . ?
P4 P8 2.146(2) . ?
P8 P10 2.134(2) . ?
F1 C38 1.350(6) . ?
F4 C56 1.352(5) . ?
F6 C1 1.342(6) . ?
F8 C102 1.353(6) . ?
F10 C32 1.357(6) . ?
F12 C4 1.358(5) . ?
F14 C28 1.360(5) . ?
F16 C57 1.356(6) . ?
F18 C12 1.347(6) . ?
F20 C63 1.358(6) . ?
F22 C15 1.353(6) . ?
F24 C20 1.363(6) . ?
F26 C18 1.352(6) . ?
F28 C94 1.336(6) . ?
F30 C64 1.353(6) . ?
F32 C24 1.365(5) . ?
F34 C59 1.348(6) . ?
F36 C27 1.350(6) . ?
F38 C82 1.345(6) . ?
F40 C48 1.363(6) . ?
F5 C74 1.352(6) . ?
F21 C44 1.355(6) . ?
F11 C34 1.342(6) . ?
F23 C54 1.361(6) . ?
F3 C78 1.346(6) . ?
F25 C55 1.352(6) . ?
F13 C22 1.347(5) . ?
F27 C76 1.345(5) . ?
F7 C84 1.341(6) . ?
F29 C72 1.346(6) . ?
F15 C90 1.351(6) . ?
F31 C98 1.354(6) . ?
F2 C14 1.352(6) . ?
F33 C50 1.350(6) . ?
F17 C100 1.344(6) . ?
F35 C31 1.343(6) . ?
F9 C42 1.353(6) . ?
F37 C62 1.335(6) . ?
F19 C88 1.349(6) . ?
F39 C58 1.347(6) . ?
C1 C6 1.390(7) . ?
C1 C42 1.387(7) . ?
C4 C14 1.380(7) . ?
C4 C40 1.385(7) . ?
C6 C74 1.389(7) . ?
C6 B2 1.651(6) . ?
C8 C16 1.417(7) . ?
C8 C46 1.442(8) . ?
C8 C7 1.486(7) . ?
C10 C12 1.384(7) . ?
C10 C28 1.397(7) . ?
C10 B2 1.655(7) . ?
C12 C48 1.376(7) . ?
C14 C58 1.372(7) . ?
C16 C96 1.445(7) . ?
C16 C61 1.483(8) . ?
C18 C40 1.400(6) . ?
C18 C98 1.369(7) . ?
C20 C54 1.368(7) . ?
C20 C66 1.389(7) . ?
C22 C34 1.381(7) . ?
C22 C44 1.379(7) . ?
C24 C50 1.373(7) . ?
C24 C66 1.385(7) . ?
C26 C38 1.391(7) . ?
C26 C59 1.383(7) . ?
C26 B2 1.650(7) . ?
C28 C27 1.377(7) . ?
C30 C64 1.389(7) . ?
C30 C102 1.380(7) . ?
C30 B1 1.655(7) . ?
C32 C100 1.366(7) . ?
C32 C2 1.401(7) . ?
C34 C56 1.364(7) . ?
C36 C68 1.427(7) . ?
C36 C80 1.406(7) . ?
C36 C86 1.506(6) . ?
C38 C72 1.383(7) . ?
C40 B2 1.665(7) . ?
C42 C78 1.366(8) . ?
C44 C57 1.377(7) . ?
C46 C52 1.422(7) . ?
C46 C29 1.496(7) . ?
C48 C94 1.374(8) . ?
C50 C88 1.366(8) . ?
C52 C60 1.490(7) . ?
C52 C96 1.426(7) . ?
C54 C88 1.369(8) . ?
C56 C70 1.393(7) . ?
C58 C98 1.370(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 C72 1.374(8) . ?
C62 C90 1.370(8) . ?
C64 C84 1.384(7) . ?
C66 B1 1.647(7) . ?
C68 H68 0.9500 . ?
C68 C13 1.431(7) . ?
C70 C57 1.391(7) . ?
C70 B1 1.652(7) . ?
C74 C55 1.381(7) . ?
C76 C82 1.367(8) . ?
C76 C100 1.383(8) . ?
C78 C55 1.366(8) . ?
C80 H80 0.9500 . ?
C80 C67 1.440(7) . ?
C82 C63 1.372(7) . ?
C84 C31 1.386(8) . ?
C86 C92 1.523(7) . ?
C86 C51 1.542(7) . ?
C86 C53 1.532(6) . ?
C90 C59 1.379(7) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C94 C27 1.375(7) . ?
C96 C65 1.495(7) . ?
C102 C15 1.396(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C13 C67 1.460(7) . ?
C13 C9 1.524(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 C31 1.364(8) . ?
B1 C2 1.651(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 C2 1.386(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C9 1.539(8) . ?
C67 C17 1.539(7) . ?
C17 C69 1.538(10) . ?
C17 C35 1.543(8) . ?
C17 C71 1.540(7) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C9 C73 1.513(9) . ?
C9 C37 1.569(10) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C75 Fe2 2.094(5) . ?
C75 C85 1.426(7) . ?
C75 C87 1.428(8) . ?
C75 C101 1.491(7) . ?
Ni2 P5 2.5199(16) . ?
Ni2 P3 2.5862(15) . ?
Ni2 P7 2.5718(15) . ?
Ni2 P2 2.4837(17) . ?
Ni2 C19 2.212(4) . ?
Ni2 C77 2.188(5) . ?
Ni2 C39 2.167(5) . ?
Ni2 C79 2.230(4) . ?
Ni2 C5 2.213(5) . ?
Ni2 P9 2.5336(16) . ?
P5 P7 2.119(2) . ?
P5 P2 2.130(3) . ?
P5 Fe2 2.3426(16) . ?
P3 P7 2.115(2) . ?
P3 Fe2 2.3661(16) . ?
P3 P9 2.121(2) . ?
P7 Fe2 2.3558(16) . ?
P2 Fe2 2.3617(16) . ?
P2 P9 2.128(3) . ?
C19 C77 1.418(6) . ?
C19 C39 1.421(6) . ?
C19 C81 1.511(6) . ?
C77 H77 0.9500 . ?
C77 C79 1.433(7) . ?
C39 H39 0.9500 . ?
C39 C5 1.447(6) . ?
C79 C5 1.459(6) . ?
C79 C41 1.544(6) . ?
C5 C83 1.536(6) . ?
Fe2 P9 2.3359(16) . ?
Fe2 C21 2.091(5) . ?
Fe2 C85 2.078(5) . ?
Fe2 C43 2.082(5) . ?
Fe2 C87 2.101(5) . ?
C81 C11 1.539(6) . ?
C81 C89 1.546(7) . ?
C81 C45 1.520(7) . ?
C41 C91 1.541(7) . ?
C41 C23 1.541(8) . ?
C41 C93 1.530(7) . ?
C83 C47 1.532(7) . ?
C83 C95 1.547(7) . ?
C83 C3 1.531(7) . ?
C21 C85 1.438(7) . ?
C21 C43 1.408(8) . ?
C21 C97 1.504(7) . ?
C85 C49 1.496(8) . ?
C43 C87 1.437(7) . ?
C43 C99 1.509(7) . ?
C87 C25 1.501(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 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
P1 Ni1 P4 91.17(6) . . ?
P1 Ni1 P10 55.09(6) . . ?
P4 Ni1 P10 80.81(5) . . ?
P6 Ni1 P1 53.78(6) . . ?
P6 Ni1 P4 55.85(5) . . ?
P6 Ni1 P10 91.06(6) . . ?
C36 Ni1 P1 97.67(13) . . ?
C36 Ni1 P4 159.53(13) . . ?
C36 Ni1 P6 116.06(14) . . ?
C36 Ni1 P10 119.33(13) . . ?
C68 Ni1 P1 113.46(13) . . ?
C68 Ni1 P4 149.58(14) . . ?
C68 Ni1 P6 153.97(14) . . ?
C68 Ni1 P10 98.37(14) . . ?
C68 Ni1 C36 38.70(19) . . ?
C68 Ni1 C80 64.0(2) . . ?
C68 Ni1 C13 39.33(18) . . ?
C68 Ni1 C67 65.53(19) . . ?
C80 Ni1 P1 116.00(15) . . ?
C80 Ni1 P4 122.11(14) . . ?
C80 Ni1 P6 99.31(16) . . ?
C80 Ni1 P10 156.83(14) . . ?
C80 Ni1 C36 37.58(18) . . ?
C13 Ni1 P1 151.47(14) . . ?
C13 Ni1 P4 112.46(14) . . ?
C13 Ni1 P6 153.71(15) . . ?
C13 Ni1 P10 111.24(15) . . ?
C13 Ni1 C36 65.72(19) . . ?
C13 Ni1 C80 65.5(2) . . ?
C67 Ni1 P1 154.50(15) . . ?
C67 Ni1 P4 99.94(14) . . ?
C67 Ni1 P6 115.08(15) . . ?
C67 Ni1 P10 149.17(16) . . ?
C67 Ni1 C36 65.08(18) . . ?
C67 Ni1 C80 39.1(2) . . ?
C67 Ni1 C13 39.8(2) . . ?
P1 Fe1 P4 89.49(5) . . ?
P1 Fe1 P6 54.97(6) . . ?
P1 Fe1 P10 54.41(6) . . ?
P6 Fe1 P4 54.58(5) . . ?
P6 Fe1 P10 89.39(6) . . ?
P8 Fe1 P1 103.60(6) . . ?
P8 Fe1 P4 53.47(5) . . ?
P8 Fe1 P6 103.84(6) . . ?
P8 Fe1 P10 53.25(6) . . ?
P10 Fe1 P4 76.44(5) . . ?
C8 Fe1 P1 93.48(15) . . ?
C8 Fe1 P4 172.66(16) . . ?
C8 Fe1 P6 122.43(15) . . ?
C8 Fe1 P8 131.87(15) . . ?
C8 Fe1 P10 110.71(16) . . ?
C8 Fe1 C16 39.03(19) . . ?
C8 Fe1 C46 39.7(2) . . ?
C8 Fe1 C96 66.1(2) . . ?
C16 Fe1 P1 123.64(14) . . ?
C16 Fe1 P4 142.00(14) . . ?
C16 Fe1 P6 158.88(15) . . ?
C16 Fe1 P8 96.94(15) . . ?
C16 Fe1 P10 106.34(15) . . ?
C16 Fe1 C46 66.1(2) . . ?
C16 Fe1 C96 39.8(2) . . ?
C46 Fe1 P1 97.59(14) . . ?
C46 Fe1 P4 133.20(15) . . ?
C46 Fe1 P6 92.84(14) . . ?
C46 Fe1 P8 158.08(14) . . ?
C46 Fe1 P10 142.54(15) . . ?
C46 Fe1 C96 65.95(19) . . ?
C52 Fe1 P1 132.18(15) . . ?
C52 Fe1 P4 106.79(14) . . ?
C52 Fe1 P6 98.53(15) . . ?
C52 Fe1 P8 122.43(15) . . ?
C52 Fe1 P10 171.90(15) . . ?
C52 Fe1 C8 66.3(2) . . ?
C52 Fe1 C16 66.4(2) . . ?
C52 Fe1 C46 39.3(2) . . ?
C52 Fe1 C96 39.4(2) . . ?
C96 Fe1 P1 159.50(15) . . ?
C96 Fe1 P4 110.60(15) . . ?
C96 Fe1 P6 134.04(15) . . ?
C96 Fe1 P8 92.14(14) . . ?
C96 Fe1 P10 132.62(14) . . ?
Fe1 P1 Ni1 90.23(5) . . ?
P6 P1 Ni1 62.79(6) . . ?
P6 P1 Fe1 62.76(5) . . ?
P6 P1 P10 102.59(7) . . ?
P10 P1 Ni1 62.86(6) . . ?
P10 P1 Fe1 66.93(6) . . ?
Ni1 P4 Fe1 85.86(5) . . ?
P6 P4 Ni1 61.74(5) . . ?
P6 P4 Fe1 58.68(5) . . ?
P8 P4 Ni1 91.09(6) . . ?
P8 P4 Fe1 57.72(5) . . ?
P8 P4 P6 111.51(7) . . ?
Fe1 P6 Ni1 90.31(5) . . ?
P1 P6 Ni1 63.43(6) . . ?
P1 P6 Fe1 62.27(5) . . ?
P1 P6 P4 102.17(8) . . ?
P4 P6 Ni1 62.42(6) . . ?
P4 P6 Fe1 66.74(5) . . ?
P4 P8 Fe1 68.81(6) . . ?
P10 P8 Fe1 68.78(6) . . ?
P10 P8 P4 91.92(7) . . ?
Ni1 P10 Fe1 85.69(5) . . ?
P1 P10 Ni1 62.05(5) . . ?
P1 P10 Fe1 58.67(5) . . ?
P8 P10 Ni1 90.95(7) . . ?
P8 P10 Fe1 57.97(5) . . ?
P8 P10 P1 111.87(8) . . ?
F6 C1 C6 122.1(4) . . ?
F6 C1 C42 114.9(4) . . ?
C42 C1 C6 123.0(5) . . ?
F12 C4 C14 115.0(4) . . ?
F12 C4 C40 120.8(4) . . ?
C14 C4 C40 124.2(4) . . ?
C1 C6 B2 125.3(4) . . ?
C74 C6 C1 114.1(4) . . ?
C74 C6 B2 120.1(4) . . ?
C16 C8 Fe1 70.5(3) . . ?
C16 C8 C46 108.1(4) . . ?
C16 C8 C7 125.4(5) . . ?
C46 C8 Fe1 70.2(3) . . ?
C46 C8 C7 126.5(5) . . ?
C7 C8 Fe1 127.0(4) . . ?
C12 C10 C28 113.5(4) . . ?
C12 C10 B2 127.8(4) . . ?
C28 C10 B2 118.3(4) . . ?
F18 C12 C10 121.1(4) . . ?
F18 C12 C48 115.4(4) . . ?
C48 C12 C10 123.4(5) . . ?
F2 C14 C4 120.4(4) . . ?
F2 C14 C58 119.7(5) . . ?
C58 C14 C4 119.9(5) . . ?
C8 C16 Fe1 70.5(3) . . ?
C8 C16 C96 108.0(4) . . ?
C8 C16 C61 125.8(5) . . ?
C96 C16 Fe1 70.2(3) . . ?
C96 C16 C61 126.1(5) . . ?
C61 C16 Fe1 128.2(4) . . ?
F26 C18 C40 118.9(4) . . ?
F26 C18 C98 116.2(4) . . ?
C98 C18 C40 124.9(5) . . ?
F24 C20 C54 116.4(4) . . ?
F24 C20 C66 118.9(4) . . ?
C54 C20 C66 124.7(5) . . ?
F13 C22 C34 121.2(5) . . ?
F13 C22 C44 119.9(4) . . ?
C44 C22 C34 118.8(4) . . ?
F32 C24 C50 115.2(4) . . ?
F32 C24 C66 120.4(4) . . ?
C50 C24 C66 124.4(4) . . ?
C38 C26 B2 125.6(4) . . ?
C59 C26 C38 113.5(4) . . ?
C59 C26 B2 120.4(4) . . ?
F14 C28 C10 119.7(4) . . ?
F14 C28 C27 115.8(4) . . ?
C27 C28 C10 124.5(5) . . ?
C64 C30 B1 118.6(4) . . ?
C102 C30 C64 113.5(4) . . ?
C102 C30 B1 127.6(4) . . ?
F10 C32 C100 116.2(5) . . ?
F10 C32 C2 118.9(4) . . ?
C100 C32 C2 124.9(5) . . ?
F11 C34 C22 119.9(4) . . ?
F11 C34 C56 120.9(5) . . ?
C56 C34 C22 119.1(5) . . ?
C68 C36 Ni1 66.8(3) . . ?
C68 C36 C86 126.9(4) . . ?
C80 C36 Ni1 69.8(3) . . ?
C80 C36 C68 105.8(4) . . ?
C80 C36 C86 126.9(4) . . ?
C86 C36 Ni1 133.4(3) . . ?
F1 C38 C26 122.0(4) . . ?
F1 C38 C72 114.4(4) . . ?
C72 C38 C26 123.6(4) . . ?
C4 C40 C18 112.6(4) . . ?
C4 C40 B2 126.9(4) . . ?
C18 C40 B2 119.9(4) . . ?
F9 C42 C1 119.4(5) . . ?
F9 C42 C78 120.5(4) . . ?
C78 C42 C1 120.1(5) . . ?
F21 C44 C22 119.2(4) . . ?
F21 C44 C57 121.0(5) . . ?
C57 C44 C22 119.8(4) . . ?
C8 C46 Fe1 70.1(3) . . ?
C8 C46 C29 125.8(5) . . ?
C52 C46 Fe1 69.7(3) . . ?
C52 C46 C8 107.7(4) . . ?
C52 C46 C29 126.3(5) . . ?
C29 C46 Fe1 128.5(4) . . ?
F40 C48 C12 120.3(5) . . ?
F40 C48 C94 118.9(4) . . ?
C94 C48 C12 120.7(5) . . ?
F33 C50 C24 120.5(5) . . ?
F33 C50 C88 119.8(5) . . ?
C88 C50 C24 119.7(5) . . ?
C46 C52 Fe1 71.0(3) . . ?
C46 C52 C60 126.4(5) . . ?
C46 C52 C96 108.6(4) . . ?
C60 C52 Fe1 126.0(4) . . ?
C96 C52 Fe1 71.0(3) . . ?
C96 C52 C60 125.0(5) . . ?
F23 C54 C20 121.2(5) . . ?
F23 C54 C88 119.3(4) . . ?
C20 C54 C88 119.5(5) . . ?
F4 C56 C34 115.9(4) . . ?
F4 C56 C70 118.9(4) . . ?
C34 C56 C70 125.2(4) . . ?
F39 C58 C14 120.4(5) . . ?
F39 C58 C98 120.8(5) . . ?
C98 C58 C14 118.8(5) . . ?
C52 C60 H60A 109.5 . . ?
C52 C60 H60B 109.5 . . ?
C52 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F37 C62 C72 120.4(5) . . ?
F37 C62 C90 121.2(5) . . ?
C90 C62 C72 118.4(5) . . ?
F30 C64 C30 119.8(4) . . ?
F30 C64 C84 115.6(4) . . ?
C84 C64 C30 124.6(5) . . ?
C20 C66 B1 120.3(4) . . ?
C24 C66 C20 112.8(4) . . ?
C24 C66 B1 126.3(4) . . ?
Ni1 C68 H68 120.3 . . ?
C36 C68 Ni1 74.5(3) . . ?
C36 C68 H68 124.3 . . ?
C36 C68 C13 111.5(4) . . ?
C13 C68 Ni1 72.5(3) . . ?
C13 C68 H68 124.3 . . ?
C56 C70 B1 119.2(4) . . ?
C57 C70 C56 113.0(4) . . ?
C57 C70 B1 127.2(4) . . ?
F29 C72 C38 120.8(5) . . ?
F29 C72 C62 119.0(5) . . ?
C62 C72 C38 120.2(5) . . ?
F5 C74 C6 119.6(4) . . ?
F5 C74 C55 116.3(5) . . ?
C55 C74 C6 124.0(5) . . ?
F27 C76 C82 120.3(5) . . ?
F27 C76 C100 120.8(5) . . ?
C82 C76 C100 118.9(4) . . ?
F3 C78 C42 120.0(5) . . ?
F3 C78 C55 120.6(5) . . ?
C55 C78 C42 119.4(4) . . ?
Ni1 C80 H80 124.5 . . ?
C36 C80 Ni1 72.6(3) . . ?
C36 C80 H80 124.9 . . ?
C36 C80 C67 110.2(4) . . ?
C67 C80 Ni1 69.6(3) . . ?
C67 C80 H80 124.9 . . ?
F38 C82 C76 119.4(4) . . ?
F38 C82 C63 120.6(5) . . ?
C76 C82 C63 120.0(5) . . ?
F7 C84 C64 121.3(5) . . ?
F7 C84 C31 119.6(5) . . ?
C64 C84 C31 119.1(5) . . ?
C36 C86 C92 111.3(4) . . ?
C36 C86 C51 106.4(4) . . ?
C36 C86 C53 111.6(4) . . ?
C92 C86 C51 109.3(4) . . ?
C92 C86 C53 109.8(4) . . ?
C53 C86 C51 108.3(4) . . ?
F19 C88 C50 120.3(5) . . ?
F19 C88 C54 120.7(5) . . ?
C50 C88 C54 118.9(5) . . ?
F15 C90 C62 119.2(5) . . ?
F15 C90 C59 120.8(5) . . ?
C62 C90 C59 119.9(5) . . ?
C86 C92 H92A 109.5 . . ?
C86 C92 H92B 109.5 . . ?
C86 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
F28 C94 C48 121.3(4) . . ?
F28 C94 C27 120.3(5) . . ?
C48 C94 C27 118.4(4) . . ?
C16 C96 Fe1 70.0(3) . . ?
C16 C96 C65 126.5(5) . . ?
C52 C96 Fe1 69.6(3) . . ?
C52 C96 C16 107.6(4) . . ?
C52 C96 C65 125.8(5) . . ?
C65 C96 Fe1 128.5(4) . . ?
F31 C98 C18 120.4(5) . . ?
F31 C98 C58 120.1(5) . . ?
C18 C98 C58 119.4(5) . . ?
F17 C100 C32 121.4(5) . . ?
F17 C100 C76 119.5(4) . . ?
C32 C100 C76 119.1(5) . . ?
F8 C102 C30 121.4(4) . . ?
F8 C102 C15 114.7(4) . . ?
C30 C102 C15 123.9(5) . . ?
C86 C51 H51A 109.5 . . ?
C86 C51 H51B 109.5 . . ?
C86 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C68 C13 Ni1 68.2(3) . . ?
C68 C13 C67 105.0(4) . . ?
C68 C13 C9 120.7(5) . . ?
C67 C13 Ni1 69.6(3) . . ?
C67 C13 C9 133.8(5) . . ?
C9 C13 Ni1 132.2(4) . . ?
C86 C53 H53A 109.5 . . ?
C86 C53 H53B 109.5 . . ?
C86 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F36 C27 C28 120.7(5) . . ?
F36 C27 C94 120.0(4) . . ?
C94 C27 C28 119.3(5) . . ?
F25 C55 C74 120.6(5) . . ?
F25 C55 C78 120.1(4) . . ?
C78 C55 C74 119.3(5) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F16 C57 C44 114.7(4) . . ?
F16 C57 C70 121.3(4) . . ?
C44 C57 C70 124.0(5) . . ?
C46 C29 H29A 109.5 . . ?
C46 C29 H29B 109.5 . . ?
C46 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F34 C59 C26 119.2(4) . . ?
F34 C59 C90 116.3(4) . . ?
C90 C59 C26 124.4(5) . . ?
F22 C15 C102 120.6(5) . . ?
F22 C15 C31 119.3(5) . . ?
C31 C15 C102 120.0(5) . . ?
C66 B1 C30 101.6(3) . . ?
C66 B1 C70 114.5(4) . . ?
C66 B1 C2 113.9(4) . . ?
C70 B1 C30 113.4(4) . . ?
C2 B1 C30 114.3(4) . . ?
C2 B1 C70 99.9(3) . . ?
C16 C61 H61A 109.5 . . ?
C16 C61 H61B 109.5 . . ?
C16 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
F35 C31 C84 119.9(5) . . ?
F35 C31 C15 121.3(5) . . ?
C15 C31 C84 118.7(5) . . ?
F20 C63 C82 114.6(4) . . ?
F20 C63 C2 120.9(4) . . ?
C82 C63 C2 124.5(5) . . ?
C32 C2 B1 120.4(4) . . ?
C63 C2 C32 112.6(4) . . ?
C63 C2 B1 126.3(4) . . ?
C96 C65 H65A 109.5 . . ?
C96 C65 H65B 109.5 . . ?
C96 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C9 C33 H33A 109.5 . . ?
C9 C33 H33B 109.5 . . ?
C9 C33 H33C 109.5 . . ?
C80 C67 Ni1 71.3(3) . . ?
C80 C67 C13 107.3(4) . . ?
C80 C67 C17 117.5(5) . . ?
C13 C67 Ni1 70.6(3) . . ?
C13 C67 C17 134.2(5) . . ?
C17 C67 Ni1 131.4(4) . . ?
C67 C17 C35 106.0(5) . . ?
C67 C17 C71 117.1(5) . . ?
C69 C17 C67 110.9(5) . . ?
C69 C17 C35 106.1(5) . . ?
C69 C17 C71 105.6(5) . . ?
C71 C17 C35 110.7(5) . . ?
C17 C69 H69A 109.5 . . ?
C17 C69 H69B 109.5 . . ?
C17 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C17 C35 H35A 109.5 . . ?
C17 C35 H35B 109.5 . . ?
C17 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C71 H71A 109.5 . . ?
C17 C71 H71B 109.5 . . ?
C17 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C13 C9 C33 114.0(5) . . ?
C13 C9 C37 107.6(5) . . ?
C33 C9 C37 110.0(5) . . ?
C73 C9 C13 110.1(5) . . ?
C73 C9 C33 108.2(5) . . ?
C73 C9 C37 106.7(6) . . ?
C9 C73 H73A 109.5 . . ?
C9 C73 H73B 109.5 . . ?
C9 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C6 B2 C10 101.7(3) . . ?
C6 B2 C40 114.0(4) . . ?
C10 B2 C40 112.8(4) . . ?
C26 B2 C6 113.5(4) . . ?
C26 B2 C10 114.4(4) . . ?
C26 B2 C40 101.1(3) . . ?
C9 C37 H37A 109.5 . . ?
C9 C37 H37B 109.5 . . ?
C9 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C85 C75 Fe2 69.4(3) . . ?
C85 C75 C87 108.1(4) . . ?
C85 C75 C101 125.9(5) . . ?
C87 C75 Fe2 70.4(3) . . ?
C87 C75 C101 125.9(5) . . ?
C101 C75 Fe2 128.9(4) . . ?
P5 Ni2 P3 84.53(5) . . ?
P5 Ni2 P7 49.18(6) . . ?
P5 Ni2 P9 85.39(6) . . ?
P7 Ni2 P3 48.41(5) . . ?
P2 Ni2 P5 50.38(6) . . ?
P2 Ni2 P3 85.76(5) . . ?
P2 Ni2 P7 85.76(6) . . ?
P2 Ni2 P9 50.18(6) . . ?
C19 Ni2 P5 98.61(12) . . ?
C19 Ni2 P3 161.73(12) . . ?
C19 Ni2 P7 121.69(12) . . ?
C19 Ni2 P2 110.18(13) . . ?
C19 Ni2 C79 64.03(16) . . ?
C19 Ni2 C5 64.57(17) . . ?
C19 Ni2 P9 148.98(12) . . ?
C77 Ni2 P5 121.30(13) . . ?
C77 Ni2 P3 150.98(13) . . ?
C77 Ni2 P7 159.25(13) . . ?
C77 Ni2 P2 100.48(14) . . ?
C77 Ni2 C19 37.59(17) . . ?
C77 Ni2 C79 37.84(18) . . ?
C77 Ni2 C5 63.49(18) . . ?
C77 Ni2 P9 115.19(13) . . ?
C39 Ni2 P5 110.53(12) . . ?
C39 Ni2 P3 124.27(12) . . ?
C39 Ni2 P7 101.51(12) . . ?
C39 Ni2 P2 145.51(13) . . ?
C39 Ni2 C19 37.85(17) . . ?
C39 Ni2 C77 62.44(17) . . ?
C39 Ni2 C79 63.59(16) . . ?
C39 Ni2 C5 38.56(17) . . ?
C39 Ni2 P9 162.96(13) . . ?
C79 Ni2 P5 159.14(13) . . ?
C79 Ni2 P3 115.65(12) . . ?
C79 Ni2 P7 149.20(13) . . ?
C79 Ni2 P2 122.26(13) . . ?
C79 Ni2 P9 103.61(12) . . ?
C5 Ni2 P5 146.45(13) . . ?
C5 Ni2 P3 103.21(12) . . ?
C5 Ni2 P7 113.13(13) . . ?
C5 Ni2 P2 160.59(13) . . ?
C5 Ni2 C79 38.33(17) . . ?
C5 Ni2 P9 124.45(12) . . ?
P9 Ni2 P3 48.92(6) . . ?
P9 Ni2 P7 84.07(5) . . ?
P7 P5 Ni2 66.69(6) . . ?
P7 P5 P2 108.14(9) . . ?
P7 P5 Fe2 63.50(6) . . ?
P2 P5 Ni2 63.93(6) . . ?
P2 P5 Fe2 63.54(6) . . ?
Fe2 P5 Ni2 85.15(5) . . ?
P7 P3 Ni2 65.44(6) . . ?
P7 P3 Fe2 63.14(6) . . ?
P7 P3 P9 107.63(9) . . ?
Fe2 P3 Ni2 83.21(5) . . ?
P9 P3 Ni2 64.25(6) . . ?
P9 P3 Fe2 62.47(6) . . ?
P5 P7 Ni2 64.13(6) . . ?
P5 P7 Fe2 62.87(6) . . ?
P3 P7 Ni2 66.15(6) . . ?
P3 P7 P5 108.42(9) . . ?
P3 P7 Fe2 63.64(6) . . ?
Fe2 P7 Ni2 83.73(5) . . ?
P5 P2 Ni2 65.69(6) . . ?
P5 P2 Fe2 62.62(6) . . ?
Fe2 P2 Ni2 85.57(5) . . ?
P9 P2 Ni2 66.13(6) . . ?
P9 P2 P5 107.17(9) . . ?
P9 P2 Fe2 62.44(6) . . ?
C77 C19 Ni2 70.3(3) . . ?
C77 C19 C39 105.4(4) . . ?
C77 C19 C81 126.0(4) . . ?
C39 C19 Ni2 69.4(3) . . ?
C39 C19 C81 127.9(4) . . ?
C81 C19 Ni2 132.1(3) . . ?
Ni2 C77 H77 122.5 . . ?
C19 C77 Ni2 72.1(3) . . ?
C19 C77 H77 124.3 . . ?
C19 C77 C79 111.4(4) . . ?
C79 C77 Ni2 72.7(3) . . ?
C79 C77 H77 124.3 . . ?
Ni2 C39 H39 121.8 . . ?
C19 C39 Ni2 72.8(3) . . ?
C19 C39 H39 124.5 . . ?
C19 C39 C5 111.0(4) . . ?
C5 C39 Ni2 72.5(3) . . ?
C5 C39 H39 124.5 . . ?
C77 C79 Ni2 69.5(3) . . ?
C77 C79 C5 106.4(4) . . ?
C77 C79 C41 120.7(4) . . ?
C5 C79 Ni2 70.2(3) . . ?
C5 C79 C41 132.2(4) . . ?
C41 C79 Ni2 131.8(3) . . ?
C39 C5 Ni2 69.0(3) . . ?
C39 C5 C79 105.8(4) . . ?
C39 C5 C83 118.1(4) . . ?
C79 C5 Ni2 71.5(3) . . ?
C79 C5 C83 135.5(4) . . ?
C83 C5 Ni2 130.0(3) . . ?
C75 Fe2 P5 162.09(15) . . ?
C75 Fe2 P3 97.26(14) . . ?
C75 Fe2 P7 124.37(16) . . ?
C75 Fe2 P2 138.83(17) . . ?
C75 Fe2 P9 103.72(15) . . ?
C75 Fe2 C87 39.8(2) . . ?
P5 Fe2 P3 93.68(6) . . ?
P5 Fe2 P7 53.62(6) . . ?
P5 Fe2 P2 53.84(7) . . ?
P7 Fe2 P3 53.22(6) . . ?
P7 Fe2 P2 93.67(6) . . ?
P2 Fe2 P3 93.76(6) . . ?
P9 Fe2 P5 94.18(6) . . ?
P9 Fe2 P3 53.61(6) . . ?
P9 Fe2 P7 93.54(6) . . ?
P9 Fe2 P2 53.87(7) . . ?
C21 Fe2 C75 67.03(19) . . ?
C21 Fe2 P5 102.51(14) . . ?
C21 Fe2 P3 163.81(15) . . ?
C21 Fe2 P7 138.57(16) . . ?
C21 Fe2 P2 95.93(15) . . ?
C21 Fe2 P9 124.24(16) . . ?
C21 Fe2 C87 66.6(2) . . ?
C85 Fe2 C75 40.0(2) . . ?
C85 Fe2 P5 138.40(15) . . ?
C85 Fe2 P3 124.49(15) . . ?
C85 Fe2 P7 163.44(16) . . ?
C85 Fe2 P2 102.90(16) . . ?
C85 Fe2 P9 96.21(15) . . ?
C85 Fe2 C21 40.4(2) . . ?
C85 Fe2 C43 67.4(2) . . ?
C85 Fe2 C87 67.1(2) . . ?
C43 Fe2 C75 67.3(2) . . ?
C43 Fe2 P5 95.26(15) . . ?
C43 Fe2 P3 139.57(17) . . ?
C43 Fe2 P7 103.54(16) . . ?
C43 Fe2 P2 122.93(16) . . ?
C43 Fe2 P9 162.90(17) . . ?
C43 Fe2 C21 39.4(2) . . ?
C43 Fe2 C87 40.2(2) . . ?
C87 Fe2 P5 123.42(15) . . ?
C87 Fe2 P3 104.20(15) . . ?
C87 Fe2 P7 96.91(16) . . ?
C87 Fe2 P2 162.04(15) . . ?
C87 Fe2 P9 139.26(15) . . ?
P3 P9 Ni2 66.83(6) . . ?
P3 P9 P2 108.62(8) . . ?
P3 P9 Fe2 63.92(6) . . ?
P2 P9 Ni2 63.69(6) . . ?
P2 P9 Fe2 63.68(6) . . ?
Fe2 P9 Ni2 84.98(5) . . ?
C19 C81 C11 111.8(4) . . ?
C19 C81 C89 106.2(4) . . ?
C19 C81 C45 111.7(4) . . ?
C11 C81 C89 109.2(4) . . ?
C45 C81 C11 110.0(5) . . ?
C45 C81 C89 107.7(4) . . ?
C91 C41 C79 115.0(4) . . ?
C23 C41 C79 110.0(4) . . ?
C23 C41 C91 105.3(4) . . ?
C93 C41 C79 109.6(4) . . ?
C93 C41 C91 109.7(4) . . ?
C93 C41 C23 106.9(5) . . ?
C5 C83 C95 107.0(4) . . ?
C47 C83 C5 111.5(4) . . ?
C47 C83 C95 107.2(4) . . ?
C3 C83 C5 115.2(4) . . ?
C3 C83 C47 106.8(4) . . ?
C3 C83 C95 108.9(4) . . ?
C85 C21 Fe2 69.4(3) . . ?
C85 C21 C97 125.6(5) . . ?
C43 C21 Fe2 70.0(3) . . ?
C43 C21 C85 108.5(4) . . ?
C43 C21 C97 125.9(5) . . ?
C97 C21 Fe2 128.4(4) . . ?
C75 C85 Fe2 70.6(3) . . ?
C75 C85 C21 107.6(5) . . ?
C75 C85 C49 125.3(5) . . ?
C21 C85 Fe2 70.3(3) . . ?
C21 C85 C49 127.0(5) . . ?
C49 C85 Fe2 128.0(4) . . ?
C21 C43 Fe2 70.6(3) . . ?
C21 C43 C87 108.1(4) . . ?
C21 C43 C99 127.1(5) . . ?
C87 C43 Fe2 70.6(3) . . ?
C87 C43 C99 124.7(5) . . ?
C99 C43 Fe2 127.9(4) . . ?
C75 C87 Fe2 69.8(3) . . ?
C75 C87 C43 107.8(5) . . ?
C75 C87 C25 126.5(5) . . ?
C43 C87 Fe2 69.2(3) . . ?
C43 C87 C25 125.6(5) . . ?
C25 C87 Fe2 129.5(4) . . ?
C81 C11 H11A 109.5 . . ?
C81 C11 H11B 109.5 . . ?
C81 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C81 C89 H89A 109.5 . . ?
C81 C89 H89B 109.5 . . ?
C81 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C81 C45 H45A 109.5 . . ?
C81 C45 H45B 109.5 . . ?
C81 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C91 H91A 109.5 . . ?
C41 C91 H91B 109.5 . . ?
C41 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C41 C23 H23A 109.5 . . ?
C41 C23 H23B 109.5 . . ?
C41 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C41 C93 H93A 109.5 . . ?
C41 C93 H93B 109.5 . . ?
C41 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C83 C47 H47A 109.5 . . ?
C83 C47 H47B 109.5 . . ?
C83 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C83 C95 H95A 109.5 . . ?
C83 C95 H95B 109.5 . . ?
C83 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C83 C3 H3A 109.5 . . ?
C83 C3 H3B 109.5 . . ?
C83 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C21 C97 H97A 109.5 . . ?
C21 C97 H97B 109.5 . . ?
C21 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C85 C49 H49A 109.5 . . ?
C85 C49 H49B 109.5 . . ?
C85 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C43 C99 H99A 109.5 . . ?
C43 C99 H99B 109.5 . . ?
C43 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C87 C25 H25A 109.5 . . ?
C87 C25 H25B 109.5 . . ?
C87 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C75 C101 H10A 109.5 . . ?
C75 C101 H10B 109.5 . . ?
C75 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 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
Ni1 C36 C68 C13 63.6(4) . . . . ?
Ni1 C36 C80 C67 -59.7(3) . . . . ?
Ni1 C36 C86 C92 -58.7(6) . . . . ?
Ni1 C36 C86 C51 -177.6(4) . . . . ?
Ni1 C36 C86 C53 64.4(6) . . . . ?
Ni1 C68 C13 C67 60.3(3) . . . . ?
Ni1 C68 C13 C9 -127.1(5) . . . . ?
Ni1 C80 C67 C13 -61.8(3) . . . . ?
Ni1 C80 C67 C17 127.7(5) . . . . ?
Ni1 C13 C67 C80 62.2(3) . . . . ?
Ni1 C13 C67 C17 -129.5(6) . . . . ?
Ni1 C13 C9 C33 35.3(8) . . . . ?
Ni1 C13 C9 C73 -86.5(6) . . . . ?
Ni1 C13 C9 C37 157.5(4) . . . . ?
Ni1 C67 C17 C69 50.1(7) . . . . ?
Ni1 C67 C17 C35 164.9(5) . . . . ?
Ni1 C67 C17 C71 -71.1(7) . . . . ?
Fe1 C8 C16 C96 -60.5(4) . . . . ?
Fe1 C8 C16 C61 123.6(6) . . . . ?
Fe1 C8 C46 C52 59.8(3) . . . . ?
Fe1 C8 C46 C29 -123.7(5) . . . . ?
Fe1 C16 C96 C52 -59.7(3) . . . . ?
Fe1 C16 C96 C65 123.7(5) . . . . ?
Fe1 C46 C52 C60 -121.3(5) . . . . ?
Fe1 C46 C52 C96 61.4(3) . . . . ?
Fe1 C52 C96 C16 59.9(4) . . . . ?
Fe1 C52 C96 C65 -123.4(5) . . . . ?
F1 C38 C72 F29 1.6(7) . . . . ?
F1 C38 C72 C62 179.6(4) . . . . ?
F4 C56 C70 C57 178.0(4) . . . . ?
F4 C56 C70 B1 6.4(6) . . . . ?
F6 C1 C6 C74 177.9(4) . . . . ?
F6 C1 C6 B2 5.7(7) . . . . ?
F6 C1 C42 F9 0.4(6) . . . . ?
F6 C1 C42 C78 -179.4(4) . . . . ?
F8 C102 C15 F22 3.6(7) . . . . ?
F8 C102 C15 C31 -177.4(4) . . . . ?
F10 C32 C100 F17 1.7(7) . . . . ?
F10 C32 C100 C76 -177.1(4) . . . . ?
F10 C32 C2 B1 6.5(6) . . . . ?
F10 C32 C2 C63 177.0(4) . . . . ?
F12 C4 C14 F2 0.2(7) . . . . ?
F12 C4 C14 C58 178.7(4) . . . . ?
F12 C4 C40 C18 -178.4(4) . . . . ?
F12 C4 C40 B2 -6.6(7) . . . . ?
F14 C28 C27 F36 -0.8(7) . . . . ?
F14 C28 C27 C94 -179.8(4) . . . . ?
F18 C12 C48 F40 1.8(6) . . . . ?
F18 C12 C48 C94 -179.3(4) . . . . ?
F20 C63 C2 C32 -178.2(4) . . . . ?
F20 C63 C2 B1 -8.4(7) . . . . ?
F22 C15 C31 F35 -2.5(8) . . . . ?
F22 C15 C31 C84 178.2(5) . . . . ?
F24 C20 C54 F23 -1.0(7) . . . . ?
F24 C20 C54 C88 178.0(4) . . . . ?
F24 C20 C66 C24 -179.7(4) . . . . ?
F24 C20 C66 B1 -7.5(6) . . . . ?
F26 C18 C40 C4 177.1(4) . . . . ?
F26 C18 C40 B2 4.6(6) . . . . ?
F26 C18 C98 F31 0.5(7) . . . . ?
F26 C18 C98 C58 -177.3(4) . . . . ?
F28 C94 C27 F36 -1.5(7) . . . . ?
F28 C94 C27 C28 177.5(4) . . . . ?
F30 C64 C84 F7 -1.1(7) . . . . ?
F30 C64 C84 C31 -179.9(5) . . . . ?
F32 C24 C50 F33 -1.0(7) . . . . ?
F32 C24 C50 C88 178.8(4) . . . . ?
F32 C24 C66 C20 -178.9(4) . . . . ?
F32 C24 C66 B1 9.4(7) . . . . ?
F38 C82 C63 F20 -1.1(6) . . . . ?
F38 C82 C63 C2 -180.0(4) . . . . ?
F40 C48 C94 F28 -0.1(7) . . . . ?
F40 C48 C94 C27 -179.7(4) . . . . ?
F5 C74 C55 F25 -0.5(7) . . . . ?
F5 C74 C55 C78 177.8(4) . . . . ?
F21 C44 C57 F16 -1.4(6) . . . . ?
F21 C44 C57 C70 -180.0(4) . . . . ?
F11 C34 C56 F4 0.1(7) . . . . ?
F11 C34 C56 C70 178.7(4) . . . . ?
F23 C54 C88 F19 3.0(8) . . . . ?
F23 C54 C88 C50 -179.5(5) . . . . ?
F3 C78 C55 F25 -1.0(7) . . . . ?
F3 C78 C55 C74 -179.3(4) . . . . ?
F13 C22 C34 F11 2.3(7) . . . . ?
F13 C22 C34 C56 -177.9(4) . . . . ?
F13 C22 C44 F21 -1.4(7) . . . . ?
F13 C22 C44 C57 178.2(4) . . . . ?
F27 C76 C82 F38 -1.4(7) . . . . ?
F27 C76 C82 C63 177.9(4) . . . . ?
F27 C76 C100 F17 2.0(7) . . . . ?
F27 C76 C100 C32 -179.2(4) . . . . ?
F7 C84 C31 F35 1.6(8) . . . . ?
F7 C84 C31 C15 -179.1(5) . . . . ?
F15 C90 C59 F34 1.3(7) . . . . ?
F15 C90 C59 C26 178.8(4) . . . . ?
F2 C14 C58 F39 -1.1(8) . . . . ?
F2 C14 C58 C98 -179.9(5) . . . . ?
F33 C50 C88 F19 -2.4(8) . . . . ?
F33 C50 C88 C54 -179.9(5) . . . . ?
F9 C42 C78 F3 0.4(7) . . . . ?
F9 C42 C78 C55 -179.3(5) . . . . ?
F37 C62 C72 F29 0.1(7) . . . . ?
F37 C62 C72 C38 -177.8(4) . . . . ?
F37 C62 C90 F15 0.3(7) . . . . ?
F37 C62 C90 C59 177.4(5) . . . . ?
F39 C58 C98 F31 1.6(8) . . . . ?
F39 C58 C98 C18 179.4(5) . . . . ?
C1 C6 C74 F5 -177.1(4) . . . . ?
C1 C6 C74 C55 2.7(7) . . . . ?
C1 C6 B2 C10 101.3(5) . . . . ?
C1 C6 B2 C26 -22.1(6) . . . . ?
C1 C6 B2 C40 -137.1(5) . . . . ?
C1 C42 C78 F3 -179.8(4) . . . . ?
C1 C42 C78 C55 0.6(8) . . . . ?
C4 C14 C58 F39 -179.5(5) . . . . ?
C4 C14 C58 C98 1.7(8) . . . . ?
C4 C40 B2 C6 22.5(7) . . . . ?
C4 C40 B2 C10 137.8(5) . . . . ?
C4 C40 B2 C26 -99.6(5) . . . . ?
C6 C1 C42 F9 -179.9(4) . . . . ?
C6 C1 C42 C78 0.2(8) . . . . ?
C6 C74 C55 F25 179.7(4) . . . . ?
C6 C74 C55 C78 -2.0(8) . . . . ?
C8 C16 C96 Fe1 60.7(4) . . . . ?
C8 C16 C96 C52 1.0(6) . . . . ?
C8 C16 C96 C65 -175.7(5) . . . . ?
C8 C46 C52 Fe1 -60.0(3) . . . . ?
C8 C46 C52 C60 178.7(5) . . . . ?
C8 C46 C52 C96 1.4(6) . . . . ?
C10 C12 C48 F40 -176.8(4) . . . . ?
C10 C12 C48 C94 2.1(7) . . . . ?
C10 C28 C27 F36 -179.8(4) . . . . ?
C10 C28 C27 C94 1.2(7) . . . . ?
C12 C10 C28 F14 -177.0(4) . . . . ?
C12 C10 C28 C27 2.0(7) . . . . ?
C12 C10 B2 C6 102.5(5) . . . . ?
C12 C10 B2 C26 -134.7(5) . . . . ?
C12 C10 B2 C40 -19.9(7) . . . . ?
C12 C48 C94 F28 -179.1(4) . . . . ?
C12 C48 C94 C27 1.3(7) . . . . ?
C14 C4 C40 C18 2.4(7) . . . . ?
C14 C4 C40 B2 174.3(5) . . . . ?
C14 C58 C98 F31 -179.7(5) . . . . ?
C14 C58 C98 C18 -1.9(8) . . . . ?
C16 C8 C46 Fe1 -60.6(4) . . . . ?
C16 C8 C46 C52 -0.8(6) . . . . ?
C16 C8 C46 C29 175.7(5) . . . . ?
C18 C40 B2 C6 -166.2(4) . . . . ?
C18 C40 B2 C10 -50.9(6) . . . . ?
C18 C40 B2 C26 71.7(5) . . . . ?
C20 C54 C88 F19 -176.1(5) . . . . ?
C20 C54 C88 C50 1.5(8) . . . . ?
C20 C66 B1 C30 -72.2(5) . . . . ?
C20 C66 B1 C70 165.2(4) . . . . ?
C20 C66 B1 C2 51.2(6) . . . . ?
C22 C34 C56 F4 -179.7(4) . . . . ?
C22 C34 C56 C70 -1.1(7) . . . . ?
C22 C44 C57 F16 179.0(4) . . . . ?
C22 C44 C57 C70 0.4(7) . . . . ?
C24 C50 C88 F19 177.8(5) . . . . ?
C24 C50 C88 C54 0.2(8) . . . . ?
C24 C66 B1 C30 98.8(5) . . . . ?
C24 C66 B1 C70 -23.7(6) . . . . ?
C24 C66 B1 C2 -137.8(5) . . . . ?
C26 C38 C72 F29 -178.8(4) . . . . ?
C26 C38 C72 C62 -0.8(8) . . . . ?
C28 C10 C12 F18 177.8(4) . . . . ?
C28 C10 C12 C48 -3.6(7) . . . . ?
C28 C10 B2 C6 -70.1(5) . . . . ?
C28 C10 B2 C26 52.7(5) . . . . ?
C28 C10 B2 C40 167.5(4) . . . . ?
C30 C64 C84 F7 179.0(5) . . . . ?
C30 C64 C84 C31 0.2(8) . . . . ?
C30 C102 C15 F22 -176.7(4) . . . . ?
C30 C102 C15 C31 2.3(8) . . . . ?
C30 B1 C2 C32 -52.7(6) . . . . ?
C30 B1 C2 C63 138.1(5) . . . . ?
C34 C22 C44 F21 178.3(4) . . . . ?
C34 C22 C44 C57 -2.1(7) . . . . ?
C34 C56 C70 C57 -0.6(7) . . . . ?
C34 C56 C70 B1 -172.2(4) . . . . ?
C36 C68 C13 Ni1 -64.9(4) . . . . ?
C36 C68 C13 C67 -4.5(6) . . . . ?
C36 C68 C13 C9 168.0(5) . . . . ?
C36 C80 C67 Ni1 61.5(4) . . . . ?
C36 C80 C67 C13 -0.3(6) . . . . ?
C36 C80 C67 C17 -170.8(5) . . . . ?
C38 C26 C59 F34 177.4(4) . . . . ?
C38 C26 C59 C90 -0.1(7) . . . . ?
C38 C26 B2 C6 139.8(4) . . . . ?
C38 C26 B2 C10 23.7(6) . . . . ?
C38 C26 B2 C40 -97.8(5) . . . . ?
C40 C4 C14 F2 179.4(4) . . . . ?
C40 C4 C14 C58 -2.2(8) . . . . ?
C40 C18 C98 F31 -179.7(5) . . . . ?
C40 C18 C98 C58 2.5(8) . . . . ?
C42 C1 C6 C74 -1.7(7) . . . . ?
C42 C1 C6 B2 -173.9(4) . . . . ?
C42 C78 C55 F25 178.6(4) . . . . ?
C42 C78 C55 C74 0.3(7) . . . . ?
C44 C22 C34 F11 -177.3(4) . . . . ?
C44 C22 C34 C56 2.4(7) . . . . ?
C46 C8 C16 Fe1 60.4(4) . . . . ?
C46 C8 C16 C96 -0.1(6) . . . . ?
C46 C8 C16 C61 -176.0(5) . . . . ?
C46 C52 C96 Fe1 -61.4(3) . . . . ?
C46 C52 C96 C16 -1.5(6) . . . . ?
C46 C52 C96 C65 175.2(5) . . . . ?
C48 C94 C27 F36 178.1(4) . . . . ?
C48 C94 C27 C28 -2.9(7) . . . . ?
C50 C24 C66 C20 2.0(7) . . . . ?
C50 C24 C66 B1 -169.6(5) . . . . ?
C54 C20 C66 C24 -0.2(7) . . . . ?
C54 C20 C66 B1 171.9(4) . . . . ?
C56 C70 C57 F16 -177.6(4) . . . . ?
C56 C70 C57 C44 0.9(7) . . . . ?
C56 C70 B1 C30 -169.4(4) . . . . ?
C56 C70 B1 C66 -53.5(5) . . . . ?
C56 C70 B1 C2 68.5(5) . . . . ?
C60 C52 C96 Fe1 121.3(5) . . . . ?
C60 C52 C96 C16 -178.8(5) . . . . ?
C60 C52 C96 C65 -2.1(8) . . . . ?
C62 C90 C59 F34 -175.8(4) . . . . ?
C62 C90 C59 C26 1.7(8) . . . . ?
C64 C30 C102 F8 177.3(4) . . . . ?
C64 C30 C102 C15 -2.3(7) . . . . ?
C64 C30 B1 C66 -69.7(5) . . . . ?
C64 C30 B1 C70 53.6(6) . . . . ?
C64 C30 B1 C2 167.2(4) . . . . ?
C64 C84 C31 F35 -179.6(5) . . . . ?
C64 C84 C31 C15 -0.4(8) . . . . ?
C66 C20 C54 F23 179.5(4) . . . . ?
C66 C20 C54 C88 -1.5(8) . . . . ?
C66 C24 C50 F33 178.0(4) . . . . ?
C66 C24 C50 C88 -2.1(8) . . . . ?
C66 B1 C2 C32 -168.9(4) . . . . ?
C66 B1 C2 C63 22.0(7) . . . . ?
C68 C36 C80 Ni1 57.2(3) . . . . ?
C68 C36 C80 C67 -2.4(6) . . . . ?
C68 C36 C86 C92 -150.5(5) . . . . ?
C68 C36 C86 C51 90.6(6) . . . . ?
C68 C36 C86 C53 -27.4(7) . . . . ?
C68 C13 C67 Ni1 -59.4(3) . . . . ?
C68 C13 C67 C80 2.8(6) . . . . ?
C68 C13 C67 C17 171.1(6) . . . . ?
C68 C13 C9 C33 122.7(6) . . . . ?
C68 C13 C9 C73 0.9(8) . . . . ?
C68 C13 C9 C37 -115.1(6) . . . . ?
C70 B1 C2 C32 68.7(5) . . . . ?
C70 B1 C2 C63 -100.5(5) . . . . ?
C72 C62 C90 F15 180.0(5) . . . . ?
C72 C62 C90 C59 -2.9(7) . . . . ?
C74 C6 B2 C10 -70.5(5) . . . . ?
C74 C6 B2 C26 166.1(4) . . . . ?
C74 C6 B2 C40 51.1(6) . . . . ?
C76 C82 C63 F20 179.6(4) . . . . ?
C76 C82 C63 C2 0.7(8) . . . . ?
C80 C36 C68 Ni1 -59.2(3) . . . . ?
C80 C36 C68 C13 4.4(6) . . . . ?
C80 C36 C86 C92 38.0(7) . . . . ?
C80 C36 C86 C51 -81.0(6) . . . . ?
C80 C36 C86 C53 161.0(5) . . . . ?
C80 C67 C17 C69 -38.6(7) . . . . ?
C80 C67 C17 C35 76.1(7) . . . . ?
C80 C67 C17 C71 -159.9(5) . . . . ?
C82 C76 C100 F17 -179.3(5) . . . . ?
C82 C76 C100 C32 -0.5(7) . . . . ?
C82 C63 C2 C32 0.6(7) . . . . ?
C82 C63 C2 B1 170.5(5) . . . . ?
C86 C36 C68 Ni1 127.8(5) . . . . ?
C86 C36 C68 C13 -168.6(5) . . . . ?
C86 C36 C80 Ni1 -129.8(5) . . . . ?
C86 C36 C80 C67 170.6(5) . . . . ?
C90 C62 C72 F29 -179.5(4) . . . . ?
C90 C62 C72 C38 2.5(8) . . . . ?
C98 C18 C40 C4 -2.6(7) . . . . ?
C98 C18 C40 B2 -175.1(5) . . . . ?
C100 C32 C2 B1 -172.5(5) . . . . ?
C100 C32 C2 C63 -2.0(7) . . . . ?
C100 C76 C82 F38 179.9(4) . . . . ?
C100 C76 C82 C63 -0.8(7) . . . . ?
C102 C30 C64 F30 -178.9(4) . . . . ?
C102 C30 C64 C84 1.1(7) . . . . ?
C102 C30 B1 C66 104.9(5) . . . . ?
C102 C30 B1 C70 -131.8(5) . . . . ?
C102 C30 B1 C2 -18.2(7) . . . . ?
C102 C15 C31 F35 178.5(5) . . . . ?
C102 C15 C31 C84 -0.8(8) . . . . ?
C13 C67 C17 C69 154.1(6) . . . . ?
C13 C67 C17 C35 -91.2(7) . . . . ?
C13 C67 C17 C71 32.8(9) . . . . ?
C7 C8 C16 Fe1 -122.1(5) . . . . ?
C7 C8 C16 C96 177.4(5) . . . . ?
C7 C8 C16 C61 1.5(9) . . . . ?
C7 C8 C46 Fe1 121.9(6) . . . . ?
C7 C8 C46 C52 -178.3(5) . . . . ?
C7 C8 C46 C29 -1.8(9) . . . . ?
C57 C70 B1 C30 20.3(7) . . . . ?
C57 C70 B1 C66 136.2(5) . . . . ?
C57 C70 B1 C2 -101.8(5) . . . . ?
C29 C46 C52 Fe1 123.5(5) . . . . ?
C29 C46 C52 C60 2.2(8) . . . . ?
C29 C46 C52 C96 -175.1(5) . . . . ?
C59 C26 C38 F1 179.2(4) . . . . ?
C59 C26 C38 C72 -0.4(7) . . . . ?
C59 C26 B2 C6 -49.4(6) . . . . ?
C59 C26 B2 C10 -165.5(4) . . . . ?
C59 C26 B2 C40 73.0(5) . . . . ?
B1 C30 C64 F30 -3.5(6) . . . . ?
B1 C30 C64 C84 176.4(5) . . . . ?
B1 C30 C102 F8 2.5(7) . . . . ?
B1 C30 C102 C15 -177.2(5) . . . . ?
B1 C70 C57 F16 -6.9(7) . . . . ?
B1 C70 C57 C44 171.7(4) . . . . ?
C61 C16 C96 Fe1 -123.5(6) . . . . ?
C61 C16 C96 C52 176.9(5) . . . . ?
C61 C16 C96 C65 0.2(9) . . . . ?
C2 C32 C100 F17 -179.2(4) . . . . ?
C2 C32 C100 C76 2.0(8) . . . . ?
C67 C13 C9 C33 -67.3(8) . . . . ?
C67 C13 C9 C73 170.9(6) . . . . ?
C67 C13 C9 C37 54.9(8) . . . . ?
C9 C13 C67 Ni1 129.5(6) . . . . ?
C9 C13 C67 C80 -168.2(6) . . . . ?
C9 C13 C67 C17 0.0(10) . . . . ?
B2 C6 C74 F5 -4.5(7) . . . . ?
B2 C6 C74 C55 175.3(4) . . . . ?
B2 C10 C12 F18 4.9(7) . . . . ?
B2 C10 C12 C48 -176.5(4) . . . . ?
B2 C10 C28 F14 -3.4(6) . . . . ?
B2 C10 C28 C27 175.6(4) . . . . ?
B2 C26 C38 F1 -9.5(7) . . . . ?
B2 C26 C38 C72 170.9(4) . . . . ?
B2 C26 C59 F34 5.5(6) . . . . ?
B2 C26 C59 C90 -171.9(4) . . . . ?
Ni2 C19 C77 C79 62.4(3) . . . . ?
Ni2 C19 C39 C5 -62.8(3) . . . . ?
Ni2 C19 C81 C11 -69.9(6) . . . . ?
Ni2 C19 C81 C89 171.1(3) . . . . ?
Ni2 C19 C81 C45 53.9(6) . . . . ?
Ni2 C77 C79 C5 60.9(3) . . . . ?
Ni2 C77 C79 C41 -127.2(4) . . . . ?
Ni2 C39 C5 C79 -62.4(3) . . . . ?
Ni2 C39 C5 C83 125.1(4) . . . . ?
Ni2 C79 C5 C39 60.8(3) . . . . ?
Ni2 C79 C5 C83 -128.7(6) . . . . ?
Ni2 C79 C41 C91 34.4(7) . . . . ?
Ni2 C79 C41 C23 -84.2(5) . . . . ?
Ni2 C79 C41 C93 158.5(4) . . . . ?
Ni2 C5 C83 C47 50.7(6) . . . . ?
Ni2 C5 C83 C95 167.6(3) . . . . ?
Ni2 C5 C83 C3 -71.2(6) . . . . ?
C19 C77 C79 Ni2 -62.1(4) . . . . ?
C19 C77 C79 C5 -1.2(5) . . . . ?
C19 C77 C79 C41 170.7(4) . . . . ?
C19 C39 C5 Ni2 63.0(3) . . . . ?
C19 C39 C5 C79 0.6(5) . . . . ?
C19 C39 C5 C83 -171.9(4) . . . . ?
C77 C19 C39 Ni2 61.5(3) . . . . ?
C77 C19 C39 C5 -1.3(5) . . . . ?
C77 C19 C81 C11 -165.4(5) . . . . ?
C77 C19 C81 C89 75.6(6) . . . . ?
C77 C19 C81 C45 -41.6(7) . . . . ?
C77 C79 C5 Ni2 -60.4(3) . . . . ?
C77 C79 C5 C39 0.4(5) . . . . ?
C77 C79 C5 C83 170.9(5) . . . . ?
C77 C79 C41 C91 123.5(5) . . . . ?
C77 C79 C41 C23 4.9(6) . . . . ?
C77 C79 C41 C93 -112.4(5) . . . . ?
C39 C19 C77 Ni2 -60.9(3) . . . . ?
C39 C19 C77 C79 1.6(5) . . . . ?
C39 C19 C81 C11 25.9(7) . . . . ?
C39 C19 C81 C89 -93.2(6) . . . . ?
C39 C19 C81 C45 149.6(5) . . . . ?
C39 C5 C83 C47 -34.5(6) . . . . ?
C39 C5 C83 C95 82.4(5) . . . . ?
C39 C5 C83 C3 -156.4(5) . . . . ?
C79 C5 C83 C47 155.9(5) . . . . ?
C79 C5 C83 C95 -87.2(6) . . . . ?
C79 C5 C83 C3 34.0(8) . . . . ?
C5 C79 C41 C91 -67.0(7) . . . . ?
C5 C79 C41 C23 174.3(5) . . . . ?
C5 C79 C41 C93 57.1(7) . . . . ?
Fe2 C75 C85 C21 60.9(3) . . . . ?
Fe2 C75 C85 C49 -123.4(5) . . . . ?
Fe2 C75 C87 C43 -59.0(3) . . . . ?
Fe2 C75 C87 C25 124.8(5) . . . . ?
Fe2 C21 C85 C75 -61.1(3) . . . . ?
Fe2 C21 C85 C49 123.3(5) . . . . ?
Fe2 C21 C43 C87 61.0(4) . . . . ?
Fe2 C21 C43 C99 -123.4(6) . . . . ?
Fe2 C43 C87 C75 59.4(4) . . . . ?
Fe2 C43 C87 C25 -124.4(5) . . . . ?
C81 C19 C77 Ni2 128.3(5) . . . . ?
C81 C19 C77 C79 -169.3(5) . . . . ?
C81 C19 C39 Ni2 -127.9(5) . . . . ?
C81 C19 C39 C5 169.3(5) . . . . ?
C41 C79 C5 Ni2 129.0(5) . . . . ?
C41 C79 C5 C39 -170.2(5) . . . . ?
C41 C79 C5 C83 0.3(9) . . . . ?
C21 C43 C87 C75 -1.6(6) . . . . ?
C21 C43 C87 Fe2 -61.0(4) . . . . ?
C21 C43 C87 C25 174.7(5) . . . . ?
C85 C75 C87 Fe2 59.4(4) . . . . ?
C85 C75 C87 C43 0.4(6) . . . . ?
C85 C75 C87 C25 -175.8(5) . . . . ?
C85 C21 C43 Fe2 -58.9(4) . . . . ?
C85 C21 C43 C87 2.1(6) . . . . ?
C85 C21 C43 C99 177.8(5) . . . . ?
C43 C21 C85 C75 -1.8(6) . . . . ?
C43 C21 C85 Fe2 59.2(4) . . . . ?
C43 C21 C85 C49 -177.4(5) . . . . ?
C87 C75 C85 Fe2 -60.0(4) . . . . ?
C87 C75 C85 C21 0.8(6) . . . . ?
C87 C75 C85 C49 176.6(5) . . . . ?
C97 C21 C85 C75 175.8(5) . . . . ?
C97 C21 C85 Fe2 -123.1(5) . . . . ?
C97 C21 C85 C49 0.2(9) . . . . ?
C97 C21 C43 Fe2 123.5(5) . . . . ?
C97 C21 C43 C87 -175.5(5) . . . . ?
C97 C21 C43 C99 0.1(9) . . . . ?
C99 C43 C87 C75 -177.4(5) . . . . ?
C99 C43 C87 Fe2 123.2(5) . . . . ?
C99 C43 C87 C25 -1.1(9) . . . . ?
C101 C75 C85 Fe2 123.8(5) . . . . ?
C101 C75 C85 C21 -175.4(5) . . . . ?
C101 C75 C85 C49 0.3(9) . . . . ?
C101 C75 C87 Fe2 -124.3(5) . . . . ?
C101 C75 C87 C43 176.6(5) . . . . ?
C101 C75 C87 C25 0.4(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 100 electrons were 
found in a volume of 404Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
[+ solvents]1[CH2Cl2] per Asymmetric Unit 
which account for 84 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 -0.009 -0.008 0.765 76.7 9.5 '1 ?'
2 0.009 0.492 0.235 76.7 9.5 '1 ?'
3 0.489 -0.023 0.278 124.6 40.4 '1 CH2Cl2'
4 0.511 0.477 0.722 124.6 40.5 '1 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.245
_oxdiff_exptl_absorpt_empirical_full_min 0.670
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51216
2 0.48784

####################################################################### 
# 
# 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_cr1107
_database_code_depnum_ccdc_archive 'CCDC 2242849'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2022-11-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H30 Co Fe2 P10, Al C16 F36 O4, 0.5(C6 H4 F2)'
_chemical_formula_sum            'C39 H32 Al Co F37 Fe2 O4 P10'
_chemical_formula_weight         1774.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         C39H32O4F37AlP10Fe2Co
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.87740(10)
_cell_length_b                   28.6587(3)
_cell_length_c                   20.0246(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.7550(10)
_cell_angle_gamma                90
_cell_volume                     6198.98(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23485
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      66.8090
_cell_measurement_theta_min      3.7630
_shelx_estimated_absorpt_T_max   0.473
_shelx_estimated_absorpt_T_min   0.164
_exptl_absorpt_coefficient_mu    9.782
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3492
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 9 -11 0.1103
6 0 -9 0.1441
-1 2 -1 0.1236
0 -9 11 0.0920
-5 -2 10 0.1156
-7 6 3 0.1151
4 -10 7 0.0821
2 -2 -1 0.1401
0 -1 0 0.0272
0 1 0 0.0630
1 -8 -12 0.1025
1 9 -11 0.1258
-1 15 8 0.0960
-1 3 13 0.1018
3 -15 5 0.0636
1 -2 -1 0.1104
4 -1 -11 0.1263
-1 1 2 0.1191
-1 0 -1 0.1305
-7 -5 0 0.1279
6 8 -6 0.1459
4 -3 9 0.0986
-4 2 -9 0.1271
3 5 10 0.0966
-3 -5 -10 0.1192
4 14 -5 0.1251
1 15 7 0.0807
-1 2 1 0.1045

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.4792 9.4834 -10.9726 -0.0625 -0.2601 -0.9636
5.6903 0.2351 -8.8739 0.1709 0.7130 -0.6800
-1.0000 2.0000 -1.0000 -0.0389 -0.1687 -0.1027
-0.4362 -8.7593 11.4605 0.0311 0.1294 0.9911
-4.8924 -2.3112 10.2307 -0.1363 -0.5686 0.8112
-6.6592 5.8192 2.8690 -0.2308 -0.9627 0.1412
4.0087 -10.4826 6.8805 0.1743 0.7264 0.6648
2.0000 -2.0000 -1.0000 0.0862 0.2902 -0.0461
-0.0000 -1.0000 0.0000 0.0478 0.0094 0.0228
0.0000 1.0000 -0.0000 -0.0478 -0.0094 -0.0228
1.2672 -7.8333 -11.7522 0.7535 0.1399 -0.6424
1.2879 8.7542 -11.4289 -0.0507 -0.0094 -0.9987
-0.8362 14.5835 8.0447 -0.9570 -0.1777 0.2292
-1.4028 2.6503 12.8237 -0.5399 -0.1003 0.8357
3.0498 -14.7698 4.8651 0.4700 0.6128 0.6353
1.0000 -2.0000 -1.0000 0.1082 0.1497 -0.0346
4.1132 -1.4370 -11.3381 0.3709 0.4838 -0.7928
-1.0000 1.0000 2.0000 -0.0950 -0.1309 0.1260
-1.0000 0.0000 -1.0000 0.0567 -0.1500 -0.0571
-6.7768 -4.7351 -0.0286 0.3764 -0.9079 0.1843
5.9850 7.5767 -5.6833 -0.2969 0.7160 -0.6319
4.2417 -2.5274 9.2513 -0.2931 0.7072 0.6434
-4.2964 2.4421 -9.1725 0.2956 -0.7134 -0.6354
3.3059 5.1223 10.1214 -0.6681 0.5124 0.5395
-3.1873 -4.7179 -10.3525 0.6542 -0.5017 -0.5660
4.4018 13.5475 -4.6272 -0.5839 0.4477 -0.6772
1.3977 14.5947 7.2781 -0.9802 0.1288 0.1505
-1.0000 2.0000 1.0000 -0.1082 -0.1497 0.0346

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66406
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.984
_diffrn_reflns_theta_max         66.984
_diffrn_reflns_theta_min         3.802
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -34.00   1.00    2.00    --  -43.68  89.00-111.00   31
  2  ω     24.00  59.00   1.00    2.00    --   43.68 -89.00 133.00   35
  3  ω    101.00 126.00   1.00    8.00    --   86.50  89.00-111.00   25
  4  ω     42.00  67.00   1.00    8.00    --   86.50 -89.00 133.00   25
  5  ω    -95.00 -56.00   1.00    8.00    --  -90.00  89.00-111.00   39
  6  ω   -138.00-113.00   1.00    8.00    --  -90.00 -89.00 133.00   25
  7  ω    -95.00 -68.00   1.00    2.00    --  -43.68 -57.00-150.00   27
  8  ω      8.00  86.00   1.00    2.00    --   43.68-125.00  90.00   78
  9  ω     21.00 109.00   1.00    2.00    --   43.68  57.00-120.00   88
 10  ω   -163.00-115.00   1.00    8.00    --  -90.00 -77.00-180.00   48
 11  ω   -163.00-104.00   1.00    8.00    --  -90.00 -77.00 150.00   59
 12  ω   -103.00 -69.00   1.00    8.00    --  -90.00 125.00  90.00   34
 13  ω   -163.00-121.00   1.00    8.00    --  -90.00-125.00-120.00   42
 14  ω   -163.00-126.00   1.00    8.00    --  -90.00-125.00  60.00   37
 15  ω   -147.00 -99.00   1.00    8.00    --  -90.00-125.00  90.00   48
 16  ω   -156.00-108.00   1.00    8.00    --  -90.00 -94.00  30.00   48
 17  ω   -101.00 -64.00   1.00    8.00    --  -90.00  77.00-120.00   37
 18  ω    -46.00 -19.00   1.00    8.00    --  -90.00  77.00-120.00   27
 19  ω   -104.00 -45.00   1.00    8.00    --  -90.00  45.00 120.00   59
 20  ω   -168.00-143.00   1.00    8.00    --  -90.00 -15.00   0.00   25
 21  ω   -114.00 -87.00   1.00    8.00    --  -90.00 -15.00   0.00   27
 22  ω    -54.00 -25.00   1.00    8.00    --  -90.00  74.00 -91.55   29
 23  ω   -117.00 -27.00   1.00    8.00    --  -90.00  77.00 -60.00   90
 24  ω   -140.00-115.00   1.00    8.00    --  -90.00 -15.00   0.00   25
 25  ω   -123.00 -67.00   1.00    8.00    --  -90.00 -30.00-180.00   56
 26  ω   -107.00 -17.00   1.00    8.00    --  -90.00  30.00-150.00   90
 27  ω   -130.00 -97.00   1.00    8.00    --  -90.00 -30.00 -60.00   33
 28  ω   -164.00-117.00   1.00    8.00    --  -90.00 -94.00-120.00   47
 29  ω   -158.00-133.00   1.00    8.00    --  -90.00   0.00-180.00   25
 30  ω    -67.00 -42.00   1.00    8.00    --  -90.00   0.00-180.00   25
 31  ω    -87.00 -60.00   1.00    8.00    --  -90.00 125.00-120.00   27
 32  ω   -105.00 -64.00   1.00    8.00    --  -90.00 125.00  60.00   41
 33  ω    -54.00 -29.00   1.00    8.00    --  -90.00 125.00  90.00   25
 34  ω    -51.00 -26.00   1.00    8.00    --  -90.00  45.00-120.00   25
 35  ω    -68.00 -43.00   1.00    8.00    --  -90.00  61.00-120.00   25
 36  ω    -82.00 -55.00   1.00    8.00    --  -90.00  96.00-171.66   27
 37  ω   -157.00-130.00   1.00    8.00    --  -90.00 -77.00  60.00   27
 38  ω   -155.00-116.00   1.00    8.00    --  -90.00 -94.00 -90.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0220139000
_diffrn_orient_matrix_UB_12      -0.0477785000
_diffrn_orient_matrix_UB_13      -0.0346390000
_diffrn_orient_matrix_UB_21      0.1404746000
_diffrn_orient_matrix_UB_22      -0.0093582000
_diffrn_orient_matrix_UB_23      0.0094814000
_diffrn_orient_matrix_UB_31      -0.0115581000
_diffrn_orient_matrix_UB_32      -0.0227978000
_diffrn_orient_matrix_UB_33      0.0686159000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9296
_reflns_number_total             10977
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         10977
_refine_ls_number_restraints     1392
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+10.3923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1235
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 F3-C47 = F25-C47
 1.33 with sigma of 0.02
 F9-C9
 1.3 with sigma of 0.02
 F37-C37
 1.3 with sigma of 0.02
 F25-F3
 2.2 with sigma of 0.04
 F1-F25
 2.2 with sigma of 0.04
 F1-F3
 2.2 with sigma of 0.04
 C43-C11
 2.55 with sigma of 0.04
 C44-C16 \\sim C3-C23 \\sim C49-C23 \\sim C48-C16 \\sim C32-C16 \\sim C47-C23
 with sigma of 0.02
 O3-C16 \\sim O5-C23
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.7A
C34A \\sim C34: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C9 \\sim C37 \\sim C19 \\sim C39 \\sim C5 \\sim C41 \\sim F9 \\sim F37: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C43 \\sim C36 \\sim C45 \\sim C46: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C47 \\sim C32: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C3 \\sim C44 \\sim F53 \\sim F46: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
F6 \\sim F39: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F40 \\sim F51: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C23 \\sim C16: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F40 \\sim F44 \\sim F29 \\sim C48 \\sim F51 \\sim F13 \\sim F27 \\sim C49:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F3 \\sim F20 \\sim F36 \\sim F25: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
F12 \\sim F32 \\sim C42 \\sim F5 \\sim F11 \\sim C11 \\sim F6 \\sim F39: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F35A \\sim F35: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C15A \\sim C15: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
Uanis(C47) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C12) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
3. Others
 Sof(F19)=Sof(F39)=Sof(F5)=Sof(F41)=Sof(F21)=Sof(F43)=Sof(O2)=Sof(F11)=
 Sof(F45)=Sof(F23)=Sof(C21)=Sof(C43)=Sof(C11)=Sof(C45)=1-FVAR(1)
 Sof(F4)=Sof(F6)=Sof(F12)=Sof(F22)=Sof(F24)=Sof(F26)=Sof(O6)=Sof(F32)=Sof(F38)=
 Sof(F42)=Sof(C12)=Sof(C36)=Sof(C42)=Sof(C46)=FVAR(1)
 Sof(F47)=Sof(F3)=Sof(F49)=Sof(F25)=Sof(F51)=Sof(F13)=Sof(F53)=Sof(F27)=
 Sof(C23)=Sof(C47)=Sof(C3)=Sof(C49)=Sof(O5)=1-FVAR(2)
 Sof(F10)=Sof(F20)=Sof(F30)=Sof(F36)=Sof(F40)=Sof(F44)=Sof(O3)=Sof(F46)=
 Sof(F29)=Sof(C16)=Sof(C32)=Sof(C44)=Sof(C48)=FVAR(2)
 Sof(F18A)=Sof(F28A)=Sof(F34A)=Sof(F50A)=Sof(F54A)=Sof(F2A)=Sof(F33A)=
 Sof(F17A)=Sof(F35A)=Sof(C34A)=Sof(C25A)=Sof(C15A)=Sof(C31A)=1-FVAR(3)
 Sof(F18)=Sof(F28)=Sof(F34)=Sof(F50)=Sof(F54)=Sof(F2)=Sof(F33)=Sof(F17)=
 Sof(F35)=Sof(C34)=Sof(C25)=Sof(C15)=Sof(C31)=FVAR(3)
 Fixed Sof: C9(0.5) C37(0.5) C19(0.5) H19(0.5) C39(0.5) H39(0.5) C5(0.5)
 H5(0.5) C41(0.5) H41(0.5) F9(0.5) F37(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C39(H39), C5(H5), C41(H41)
4.b Fitted hexagon refined as free rotating group:
 C9(C37,C19,C39,C5,C41)
4.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C40(H40A,H40B,H40C), C29(H29A,H29B,H29C), C2(H2A,H2B,H2C), C33(H33A,
 H33B,H33C), C17(H17A,H17B,H17C), C35(H35A,H35B,H35C)
;
_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
Fe1 Fe 0.83513(5) 0.43707(2) 0.63582(3) 0.02372(13) Uani 1 1 d . . . . .
Fe2 Fe 1.26789(5) 0.56740(2) 0.79924(3) 0.02734(14) Uani 1 1 d . . . . .
Co1 Co 1.05219(5) 0.50095(2) 0.71940(3) 0.02830(15) Uani 1 1 d . . . . .
Al1 Al 1.22964(9) 0.26676(3) 0.95492(5) 0.0205(2) Uani 1 1 d . U . . .
P1 P 1.17539(9) 0.49860(3) 0.83559(5) 0.0343(2) Uani 1 1 d . . . . .
P4 P 1.28261(9) 0.49169(4) 0.75401(5) 0.0350(2) Uani 1 1 d . . . . .
P6 P 0.94216(11) 0.42615(4) 0.74473(5) 0.0422(3) Uani 1 1 d . . . . .
P8 P 1.04860(9) 0.42133(4) 0.66335(6) 0.0428(3) Uani 1 1 d . . . . .
P10 P 1.23294(12) 0.54673(4) 0.68490(5) 0.0488(3) Uani 1 1 d . . . . .
P5 P 1.05819(10) 0.55780(4) 0.81709(6) 0.0474(3) Uani 1 1 d . . . . .
P3 P 1.09342(12) 0.58806(4) 0.72359(7) 0.0573(4) Uani 1 1 d . . . . .
P7 P 0.82713(10) 0.48599(5) 0.72979(8) 0.0662(4) Uani 1 1 d . . . . .
P2 P 1.00116(14) 0.47806(6) 0.59769(6) 0.0647(4) Uani 1 1 d . . . . .
P9 P 0.86299(15) 0.51845(4) 0.63846(9) 0.0813(6) Uani 1 1 d . . . . .
F1 F 1.2570(2) 0.38632(9) 0.94174(14) 0.0552(7) Uani 1 1 d D U . . .
F4 F 0.8823(5) 0.1900(2) 0.8752(3) 0.0388(11) Uani 0.804(7) 1 d . U P A 1
O1 O 1.3057(2) 0.21490(9) 0.97250(13) 0.0344(6) Uani 1 1 d . U . . .
F6 F 0.8469(4) 0.33515(17) 0.8646(2) 0.0444(10) Uani 0.804(7) 1 d . U P A 1
O4 O 1.2272(3) 0.29661(10) 1.02892(12) 0.0370(6) Uani 1 1 d . U . . .
F8 F 1.1625(2) 0.14855(10) 0.88130(15) 0.0587(7) Uani 1 1 d . U . . .
F10 F 1.2272(5) 0.37629(18) 0.8067(3) 0.0481(12) Uani 0.811(8) 1 d . U P A 1
F12 F 1.0332(10) 0.3454(4) 0.9080(4) 0.051(2) Uani 0.804(7) 1 d . U P A 1
F14 F 1.2910(3) 0.19426(10) 0.84217(13) 0.0624(8) Uani 1 1 d . U . . .
F16 F 1.3373(3) 0.12203(10) 0.85890(15) 0.0669(8) Uani 1 1 d . U . . .
F18 F 1.3732(13) 0.2342(6) 1.1275(6) 0.062(2) Uani 0.797(10) 1 d . U P B 1
F20 F 1.4337(4) 0.36761(17) 0.9899(2) 0.0493(11) Uani 0.811(8) 1 d . U P A 1
F22 F 1.0362(5) 0.22624(18) 0.7945(3) 0.0498(13) Uani 0.804(7) 1 d . U P A 1
F24 F 1.0390(4) 0.30113(13) 0.79216(18) 0.0466(10) Uani 0.804(7) 1 d . U P A 1
F26 F 0.8654(4) 0.26459(14) 0.77582(19) 0.0483(10) Uani 0.804(7) 1 d . U P A 1
O6 O 1.0788(3) 0.25191(14) 0.9225(2) 0.0274(9) Uani 0.804(7) 1 d . U P A 1
F28 F 1.1321(5) 0.22209(17) 1.0801(3) 0.0491(12) Uani 0.797(10) 1 d . U P B 1
F30 F 1.3029(4) 0.31396(18) 0.7688(2) 0.0502(11) Uani 0.811(8) 1 d . U P A 1
F32 F 0.8939(5) 0.3163(2) 0.9684(3) 0.0536(12) Uani 0.804(7) 1 d . U P A 1
F34 F 1.0988(9) 0.3632(4) 1.0783(5) 0.058(2) Uani 0.797(10) 1 d . U P B 1
F36 F 1.4203(5) 0.41469(18) 0.9068(3) 0.0563(13) Uani 0.811(8) 1 d . U P A 1
F38 F 0.8775(4) 0.22322(11) 0.97100(16) 0.0478(11) Uani 0.804(7) 1 d . U P A 1
F40 F 1.5117(5) 0.2840(3) 0.8362(4) 0.0665(18) Uani 0.811(8) 1 d . U P A 1
F42 F 0.7550(3) 0.24623(12) 0.8854(2) 0.0509(10) Uani 0.804(7) 1 d . U P A 1
F44 F 1.5310(4) 0.29009(15) 0.94341(18) 0.0525(11) Uani 0.811(8) 1 d . U P A 1
O3 O 1.2904(4) 0.30079(13) 0.8974(2) 0.0310(9) Uani 0.811(8) 1 d D U P A 1
F46 F 1.4137(5) 0.37644(18) 0.7835(3) 0.0593(13) Uani 0.811(8) 1 d . U P A 1
F48 F 1.5341(3) 0.18986(13) 1.01565(19) 0.0840(11) Uani 1 1 d . U . . .
F50 F 1.0156(4) 0.27861(16) 1.1004(3) 0.0576(13) Uani 0.797(10) 1 d . U P B 1
F52 F 1.3607(4) 0.14024(11) 1.06561(16) 0.0919(12) Uani 1 1 d . U . . .
F54 F 1.2890(9) 0.3750(4) 1.1140(6) 0.074(2) Uani 0.797(10) 1 d . U P B 1
F55 F 1.1793(4) 0.14284(13) 1.01417(18) 0.0872(11) Uani 1 1 d . U . . .
F7 F 1.5217(3) 0.19245(14) 0.9086(2) 0.0880(11) Uani 1 1 d . U . . .
F29 F 1.5897(5) 0.3462(2) 0.8839(3) 0.0692(14) Uani 0.811(8) 1 d . U P A 1
F15 F 1.3064(5) 0.09201(10) 0.98515(19) 0.0975(13) Uani 1 1 d . U . . .
C1 C 0.7865(3) 0.40037(12) 0.54641(17) 0.0265(7) Uani 1 1 d . U . . .
F31 F 1.5251(3) 0.12645(14) 0.9588(2) 0.1035(14) Uani 1 1 d . U . . .
F2 F 1.1411(6) 0.2510(2) 1.1794(3) 0.0730(15) Uani 0.797(10) 1 d . U P B 1
F33 F 1.4463(5) 0.3020(2) 1.1033(4) 0.0709(15) Uani 0.797(10) 1 d . U P B 1
C4 C 0.7842(3) 0.36956(12) 0.60221(17) 0.0271(7) Uani 1 1 d . U . . .
C6 C 0.6990(3) 0.43693(12) 0.55272(18) 0.0284(7) Uani 1 1 d . U . . .
F17 F 1.1676(7) 0.3477(3) 1.1816(3) 0.0793(18) Uani 0.797(10) 1 d . U P B 1
C8 C 1.4240(4) 0.56939(13) 0.87088(19) 0.0337(8) Uani 1 1 d . U . . .
C10 C 0.6956(3) 0.38729(12) 0.64350(18) 0.0297(7) Uani 1 1 d . U . . .
C12 C 0.9705(6) 0.26553(17) 0.8884(3) 0.0231(11) Uani 0.804(7) 1 d . U P A 1
C14 C 0.6434(3) 0.42887(13) 0.61278(18) 0.0304(8) Uani 1 1 d . U . . .
C16 C 1.3722(7) 0.3342(2) 0.8832(4) 0.0277(13) Uani 0.811(8) 1 d D U P A 1
C18 C 0.8603(4) 0.39393(14) 0.48873(18) 0.0343(8) Uani 1 1 d . U . . .
H18A H 0.884154 0.424501 0.472500 0.051 Uiso 1 1 calc R U . . .
H18B H 0.810271 0.377317 0.452336 0.051 Uiso 1 1 calc R U . . .
H18C H 0.934846 0.375746 0.503494 0.051 Uiso 1 1 calc R U . . .
C20 C 0.8554(4) 0.32508(12) 0.61421(19) 0.0359(9) Uani 1 1 d . U . . .
H20A H 0.931833 0.326937 0.592864 0.054 Uiso 1 1 calc R U . . .
H20B H 0.805036 0.298944 0.594943 0.054 Uiso 1 1 calc R U . . .
H20C H 0.875945 0.320234 0.662683 0.054 Uiso 1 1 calc R U . . .
C22 C 1.4554(4) 0.58461(15) 0.8073(2) 0.0393(9) Uani 1 1 d . U . . .
C24 C 1.3388(3) 0.17167(12) 0.95484(19) 0.0320(8) Uani 1 1 d . U . . .
C26 C 1.3318(4) 0.60017(16) 0.8898(2) 0.0432(10) Uani 1 1 d . U . . .
C28 C 0.6674(4) 0.47470(13) 0.50219(19) 0.0370(9) Uani 1 1 d . U . . .
H28A H 0.632957 0.501465 0.524112 0.055 Uiso 1 1 calc R U . . .
H28B H 0.606267 0.463057 0.466209 0.055 Uiso 1 1 calc R U . . .
H28C H 0.742376 0.484353 0.483109 0.055 Uiso 1 1 calc R U . . .
F35 F 1.3693(6) 0.2921(2) 1.1965(2) 0.0836(17) Uani 0.797(10) 1 d . U P B 1
C30 C 0.5415(4) 0.45701(15) 0.6369(2) 0.0436(10) Uani 1 1 d . U . . .
H30A H 0.542402 0.452793 0.685572 0.065 Uiso 1 1 calc R U . . .
H30B H 0.461644 0.446591 0.614002 0.065 Uiso 1 1 calc R U . . .
H30C H 0.553624 0.490075 0.627100 0.065 Uiso 1 1 calc R U . . .
C32 C 1.3678(5) 0.3767(2) 0.9312(3) 0.0370(14) Uani 0.811(8) 1 d D U P A 1
C34 C 1.2337(16) 0.2944(4) 1.0956(8) 0.036(2) Uani 0.797(10) 1 d . U P B 1
C36 C 0.9784(6) 0.2638(3) 0.8110(4) 0.0350(15) Uani 0.804(7) 1 d . U P A 1
C38 C 1.2815(4) 0.15869(14) 0.8834(2) 0.0434(10) Uani 1 1 d . U . . .
C40 C 0.6584(4) 0.36431(15) 0.7048(2) 0.0402(9) Uani 1 1 d . U . . .
H40A H 0.727728 0.345765 0.726385 0.060 Uiso 1 1 calc R U . . .
H40B H 0.587263 0.343875 0.692144 0.060 Uiso 1 1 calc R U . . .
H40C H 0.635858 0.388172 0.736244 0.060 Uiso 1 1 calc R U . . .
C42 C 0.9356(19) 0.3159(6) 0.9077(6) 0.0377(17) Uani 0.804(7) 1 d . U P A 1
C44 C 1.3287(8) 0.3499(2) 0.8099(4) 0.0402(17) Uani 0.811(8) 1 d D U P A 1
C46 C 0.8680(7) 0.2311(3) 0.9053(4) 0.0382(16) Uani 0.804(7) 1 d . U P A 1
C48 C 1.5023(7) 0.3133(3) 0.8853(5) 0.048(2) Uani 0.811(8) 1 d D U P A 1
C50 C 1.3832(5) 0.62439(17) 0.7882(2) 0.0531(12) Uani 1 1 d . U . . .
C25 C 1.1286(8) 0.2612(3) 1.1150(4) 0.0447(18) Uani 0.797(10) 1 d . U P B 1
C13 C 1.3084(4) 0.63421(15) 0.8389(3) 0.0570(14) Uani 1 1 d . U . . .
C27 C 1.4826(5) 0.1701(2) 0.9600(3) 0.0623(14) Uani 1 1 d . U . . .
C7 C 1.2955(6) 0.13636(16) 1.0056(3) 0.0619(14) Uani 1 1 d . U . . .
C29 C 1.4830(5) 0.53019(18) 0.9108(3) 0.0643(15) Uani 1 1 d . U . . .
H29A H 1.424276 0.517110 0.939259 0.097 Uiso 1 1 calc R U . . .
H29B H 1.556554 0.541529 0.939101 0.097 Uiso 1 1 calc R U . . .
H29C H 1.507330 0.505986 0.880329 0.097 Uiso 1 1 calc R U . . .
C15 C 1.3556(8) 0.2814(4) 1.1316(4) 0.052(2) Uani 0.797(10) 1 d . U P B 1
C31 C 1.1958(10) 0.3465(4) 1.1192(6) 0.051(2) Uani 0.797(10) 1 d . U P B 1
C2 C 1.5513(5) 0.5636(3) 0.7689(3) 0.080(2) Uani 1 1 d . U . . .
H2A H 1.569251 0.531678 0.784877 0.121 Uiso 1 1 calc R U . . .
H2B H 1.627068 0.582308 0.775776 0.121 Uiso 1 1 calc R U . . .
H2C H 1.520419 0.562892 0.720951 0.121 Uiso 1 1 calc R U . . .
C33 C 1.2743(6) 0.5985(3) 0.9542(3) 0.093(3) Uani 1 1 d . U . . .
H33A H 1.187879 0.608725 0.945905 0.139 Uiso 1 1 calc R U . . .
H33B H 1.319935 0.619178 0.987338 0.139 Uiso 1 1 calc R U . . .
H33C H 1.277451 0.566472 0.971515 0.139 Uiso 1 1 calc R U . . .
C17 C 1.2211(6) 0.6746(2) 0.8401(6) 0.127(4) Uani 1 1 d . U . . .
H17A H 1.179540 0.680125 0.794613 0.191 Uiso 1 1 calc R U . . .
H17B H 1.267477 0.702568 0.855955 0.191 Uiso 1 1 calc R U . . .
H17C H 1.159105 0.667538 0.870385 0.191 Uiso 1 1 calc R U . . .
C35 C 1.3894(8) 0.6526(3) 0.7255(4) 0.121(4) Uani 1 1 d . U . . .
H35A H 1.396890 0.631660 0.687553 0.181 Uiso 1 1 calc R U . . .
H35B H 1.461510 0.673374 0.731779 0.181 Uiso 1 1 calc R U . . .
H35C H 1.313885 0.671341 0.716264 0.181 Uiso 1 1 calc R U . . .
C9 C 0.892(2) 0.5218(9) 0.9701(13) 0.119(5) Uani 0.5 1 d DG U P C -1
C37 C 0.932(2) 0.4766(9) 0.9597(13) 0.119(5) Uani 0.5 1 d DG U P C -1
C19 C 1.041(2) 0.4602(7) 0.9951(11) 0.112(5) Uani 0.5 1 d G U P C -1
H19 H 1.068187 0.429313 0.987995 0.135 Uiso 0.5 1 calc R U P C -1
C39 C 1.1104(17) 0.4891(6) 1.0409(10) 0.098(4) Uani 0.5 1 d G U P C -1
H39 H 1.184978 0.477926 1.065069 0.118 Uiso 0.5 1 calc R U P C -1
C5 C 1.0707(15) 0.5344(6) 1.0513(9) 0.086(4) Uani 0.5 1 d G U P C -1
H5 H 1.118135 0.554087 1.082573 0.103 Uiso 0.5 1 calc R U P C -1
C41 C 0.9616(17) 0.5507(7) 1.0159(11) 0.102(4) Uani 0.5 1 d G U P C -1
H41 H 0.934502 0.581637 1.023001 0.122 Uiso 0.5 1 calc R U P C -1
F9 F 0.7937(12) 0.5316(5) 0.9336(8) 0.159(4) Uani 0.5 1 d D U P C -1
F37 F 0.8674(15) 0.4495(3) 0.9160(5) 0.158(5) Uani 0.5 1 d D U P C -1
F19 F 0.921(3) 0.1949(12) 0.8881(17) 0.065(7) Uani 0.196(7) 1 d . U P A 2
F39 F 0.826(2) 0.3344(9) 0.8921(12) 0.061(4) Uani 0.196(7) 1 d . U P A 2
F5 F 1.021(4) 0.3444(17) 0.9258(18) 0.045(5) Uani 0.196(7) 1 d . U P A 2
F41 F 0.9888(19) 0.2354(10) 0.7887(12) 0.059(6) Uani 0.196(7) 1 d . U P A 2
F21 F 0.967(2) 0.3128(8) 0.7865(10) 0.081(6) Uani 0.196(7) 1 d . U P A 2
F43 F 0.8124(18) 0.2660(7) 0.8028(10) 0.063(5) Uani 0.196(7) 1 d . U P A 2
O2 O 1.1011(13) 0.2679(6) 0.9009(7) 0.021(3) Uani 0.196(7) 1 d . U P A 2
F11 F 0.938(2) 0.3158(11) 0.9863(13) 0.067(5) Uani 0.196(7) 1 d . U P A 2
F45 F 0.9688(19) 0.2250(7) 0.9840(7) 0.079(6) Uani 0.196(7) 1 d . U P A 2
F23 F 0.7896(17) 0.2442(8) 0.9297(11) 0.082(6) Uani 0.196(7) 1 d . U P A 2
C21 C 0.976(2) 0.2757(8) 0.8949(12) 0.024(2) Uani 0.196(7) 1 d . U P A 2
C43 C 0.939(3) 0.2733(12) 0.8145(18) 0.037(4) Uani 0.196(7) 1 d D U P A 2
C11 C 0.938(9) 0.320(3) 0.919(3) 0.043(4) Uani 0.196(7) 1 d D U P A 2
C45 C 0.906(3) 0.2328(16) 0.919(2) 0.043(4) Uani 0.196(7) 1 d . U P A 2
F47 F 1.211(2) 0.3570(8) 0.8135(13) 0.049(5) Uani 0.189(8) 1 d . U P A 2
F3 F 1.465(2) 0.3818(8) 0.9741(13) 0.076(5) Uani 0.189(8) 1 d D U P A 2
F49 F 1.288(2) 0.2922(9) 0.7897(11) 0.079(6) Uani 0.189(8) 1 d . U P A 2
F25 F 1.389(3) 0.4155(9) 0.8825(12) 0.086(7) Uani 0.189(8) 1 d D U P A 2
F51 F 1.552(2) 0.2960(12) 0.8321(15) 0.057(5) Uani 0.189(8) 1 d . U P A 2
F13 F 1.5871(16) 0.3096(7) 0.9383(7) 0.047(4) Uani 0.189(8) 1 d . U P A 2
F53 F 1.382(2) 0.3574(9) 0.7692(11) 0.063(5) Uani 0.189(8) 1 d . U P A 2
F27 F 1.5826(18) 0.3668(7) 0.8685(11) 0.049(4) Uani 0.189(8) 1 d . U P A 2
C23 C 1.387(4) 0.3307(9) 0.8782(17) 0.034(4) Uani 0.189(8) 1 d D U P A 2
C47 C 1.390(3) 0.3771(10) 0.9171(13) 0.043(4) Uani 0.189(8) 1 d D U P A 2
C3 C 1.318(4) 0.3346(14) 0.807(2) 0.043(4) Uani 0.189(8) 1 d D U P A 2
C49 C 1.528(4) 0.3243(18) 0.881(3) 0.048(4) Uani 0.189(8) 1 d D U P A 2
O5 O 1.346(2) 0.2968(7) 0.9172(9) 0.036(4) Uani 0.189(8) 1 d D U P A 2
F18A F 1.397(5) 0.237(3) 1.115(2) 0.063(9) Uani 0.203(10) 1 d . U P B 2
F28A F 1.162(2) 0.2201(8) 1.1124(14) 0.068(5) Uani 0.203(10) 1 d . U P B 2
F34A F 1.135(4) 0.3640(17) 1.0937(19) 0.053(7) Uani 0.203(10) 1 d . U P B 2
F50A F 1.056(2) 0.2815(9) 1.1354(13) 0.077(6) Uani 0.203(10) 1 d . U P B 2
F54A F 1.328(4) 0.3710(18) 1.104(2) 0.078(9) Uani 0.203(10) 1 d . U P B 2
F2A F 1.210(2) 0.2577(9) 1.1995(10) 0.075(6) Uani 0.203(10) 1 d . U P B 2
F33A F 1.4555(19) 0.2925(10) 1.0707(11) 0.067(6) Uani 0.203(10) 1 d . U P B 2
F17A F 1.238(3) 0.3481(10) 1.1858(12) 0.077(6) Uani 0.203(10) 1 d . U P B 2
F35A F 1.4365(19) 0.2955(7) 1.1743(7) 0.067(5) Uani 0.203(10) 1 d . U P B 2
C34A C 1.226(7) 0.303(2) 1.099(4) 0.040(4) Uani 0.203(10) 1 d . U P B 2
C25A C 1.165(4) 0.2626(14) 1.137(2) 0.051(5) Uani 0.203(10) 1 d . U P B 2
C15A C 1.389(4) 0.278(2) 1.1139(17) 0.049(5) Uani 0.203(10) 1 d . U P B 2
C31A C 1.238(4) 0.344(2) 1.115(2) 0.054(6) Uani 0.203(10) 1 d . U P B 2


_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 P6 2.3689(11) . ?
Fe1 P8 2.3660(11) . ?
Fe1 P7 2.3563(12) . ?
Fe1 P2 2.3556(13) . ?
Fe1 P9 2.3515(12) . ?
Fe1 C1 2.090(3) . ?
Fe1 C4 2.101(3) . ?
Fe1 C6 2.093(4) . ?
Fe1 C10 2.102(4) . ?
Fe1 C14 2.096(4) . ?
Fe2 P1 2.3668(11) . ?
Fe2 P4 2.3638(11) . ?
Fe2 P10 2.3522(12) . ?
Fe2 P5 2.3660(12) . ?
Fe2 P3 2.3602(12) . ?
Fe2 C8 2.091(4) . ?
Fe2 C22 2.086(4) . ?
Fe2 C26 2.087(4) . ?
Fe2 C50 2.087(4) . ?
Fe2 C13 2.099(4) . ?
Co1 P1 2.5457(11) . ?
Co1 P4 2.5345(11) . ?
Co1 P6 2.5352(12) . ?
Co1 P8 2.5410(12) . ?
Co1 P10 2.5267(12) . ?
Co1 P5 2.5407(12) . ?
Co1 P3 2.5362(12) . ?
Co1 P7 2.5179(13) . ?
Co1 P2 2.5218(13) . ?
Co1 P9 2.5158(13) . ?
Al1 O1 1.717(3) . ?
Al1 O4 1.714(3) . ?
Al1 O6 1.744(4) . ?
Al1 O3 1.701(4) . ?
Al1 O2 1.664(14) . ?
Al1 O5 1.769(17) . ?
P1 P4 2.1253(14) . ?
P1 P5 2.1281(16) . ?
P4 P10 2.1258(16) . ?
P6 P8 2.1116(16) . ?
P6 P7 2.1233(19) . ?
P8 P2 2.1162(19) . ?
P10 P3 2.141(2) . ?
P5 P3 2.139(2) . ?
P7 P9 2.128(3) . ?
P2 P9 2.134(3) . ?
F1 C32 1.277(6) . ?
F1 C47 1.60(4) . ?
F4 C46 1.340(12) . ?
O1 C24 1.349(4) . ?
F6 C42 1.336(18) . ?
O4 C34 1.331(16) . ?
O4 C34A 1.41(7) . ?
F8 C38 1.322(5) . ?
F10 C44 1.333(10) . ?
F12 C42 1.36(2) . ?
F14 C38 1.324(5) . ?
F16 C38 1.336(5) . ?
F18 C15 1.37(2) . ?
F20 C32 1.329(7) . ?
F22 C36 1.309(8) . ?
F24 C36 1.335(8) . ?
F26 C36 1.344(8) . ?
O6 C12 1.349(7) . ?
F28 C25 1.324(10) . ?
F30 C44 1.328(9) . ?
F32 C42 1.346(16) . ?
F34 C31 1.345(14) . ?
F36 C32 1.346(7) . ?
F38 C46 1.326(9) . ?
F40 C48 1.305(12) . ?
F42 C46 1.321(8) . ?
F44 C48 1.344(10) . ?
O3 C16 1.359(6) . ?
F46 C44 1.352(9) . ?
F48 C27 1.315(6) . ?
F50 C25 1.326(10) . ?
F52 C7 1.327(6) . ?
F54 C31 1.316(16) . ?
F55 C7 1.309(7) . ?
F7 C27 1.323(7) . ?
F29 C48 1.342(9) . ?
F15 C7 1.345(6) . ?
C1 C4 1.427(5) . ?
C1 C6 1.431(5) . ?
C1 C18 1.494(5) . ?
F31 C27 1.335(6) . ?
F2 C25 1.314(9) . ?
F33 C15 1.332(11) . ?
C4 C10 1.435(5) . ?
C4 C20 1.496(5) . ?
C6 C14 1.427(5) . ?
C6 C28 1.494(5) . ?
F17 C31 1.321(11) . ?
C8 C22 1.424(6) . ?
C8 C26 1.420(6) . ?
C8 C29 1.480(6) . ?
C10 C14 1.428(5) . ?
C10 C40 1.491(5) . ?
C12 C36 1.563(10) . ?
C12 C42 1.552(14) . ?
C12 C46 1.556(10) . ?
C14 C30 1.497(5) . ?
C16 C32 1.556(7) . ?
C16 C44 1.555(7) . ?
C16 C48 1.534(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C50 1.411(7) . ?
C22 C2 1.494(6) . ?
C24 C38 1.537(6) . ?
C24 C27 1.557(6) . ?
C24 C7 1.546(6) . ?
C26 C13 1.413(7) . ?
C26 C33 1.499(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
F35 C15 1.327(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 C25 1.570(18) . ?
C34 C15 1.48(2) . ?
C34 C31 1.634(15) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C50 C13 1.401(8) . ?
C50 C35 1.503(7) . ?
C13 C17 1.499(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C9 C37 1.3900 . ?
C9 C41 1.3900 . ?
C9 F9 1.256(17) . ?
C37 C19 1.3900 . ?
C37 F37 1.311(16) . ?
C19 H19 0.9500 . ?
C19 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C41 1.3900 . ?
C41 H41 0.9500 . ?
F19 C45 1.27(6) . ?
F39 C11 1.33(9) . ?
F5 C11 1.14(10) . ?
F41 C43 1.34(3) . ?
F21 C43 1.32(4) . ?
F43 C43 1.38(4) . ?
O2 C21 1.37(3) . ?
F11 C11 1.35(7) . ?
F45 C45 1.41(4) . ?
F23 C45 1.35(4) . ?
C21 C43 1.61(4) . ?
C21 C11 1.45(6) . ?
C21 C45 1.56(5) . ?
F47 C3 1.35(6) . ?
F3 C47 1.331(19) . ?
F49 C3 1.29(5) . ?
F25 C47 1.300(19) . ?
F51 C49 1.33(6) . ?
F13 C49 1.31(5) . ?
F53 C3 1.26(5) . ?
F27 C49 1.40(5) . ?
C23 C47 1.540(16) . ?
C23 C3 1.543(16) . ?
C23 C49 1.540(16) . ?
C23 O5 1.355(18) . ?
F18A C15A 1.17(8) . ?
F28A C25A 1.31(5) . ?
F34A C31A 1.30(6) . ?
F50A C25A 1.31(5) . ?
F54A C31A 1.29(7) . ?
F2A C25A 1.30(4) . ?
F33A C15A 1.26(5) . ?
F17A C31A 1.43(5) . ?
F35A C15A 1.35(4) . ?
C34A C25A 1.58(8) . ?
C34A C15A 1.91(9) . ?
C34A C31A 1.21(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P8 Fe1 P6 52.97(4) . . ?
P7 Fe1 P6 53.40(5) . . ?
P7 Fe1 P8 93.14(4) . . ?
P2 Fe1 P6 92.97(4) . . ?
P2 Fe1 P8 53.26(5) . . ?
P2 Fe1 P7 93.66(5) . . ?
P9 Fe1 P6 93.57(5) . . ?
P9 Fe1 P8 93.64(5) . . ?
P9 Fe1 P7 53.75(7) . . ?
P9 Fe1 P2 53.92(7) . . ?
C1 Fe1 P6 140.31(10) . . ?
C1 Fe1 P8 104.26(10) . . ?
C1 Fe1 P7 162.56(10) . . ?
C1 Fe1 P2 95.72(10) . . ?
C1 Fe1 P9 122.50(11) . . ?
C1 Fe1 C4 39.80(13) . . ?
C1 Fe1 C6 40.00(14) . . ?
C1 Fe1 C10 66.98(14) . . ?
C1 Fe1 C14 67.04(14) . . ?
C4 Fe1 P6 104.81(10) . . ?
C4 Fe1 P8 96.52(10) . . ?
C4 Fe1 P7 140.40(11) . . ?
C4 Fe1 P2 122.58(11) . . ?
C4 Fe1 P9 161.58(10) . . ?
C4 Fe1 C10 39.92(14) . . ?
C6 Fe1 P6 163.06(11) . . ?
C6 Fe1 P8 140.17(11) . . ?
C6 Fe1 P7 123.15(10) . . ?
C6 Fe1 P2 103.94(11) . . ?
C6 Fe1 P9 95.57(10) . . ?
C6 Fe1 C4 66.95(13) . . ?
C6 Fe1 C10 66.89(14) . . ?
C6 Fe1 C14 39.83(15) . . ?
C10 Fe1 P6 97.11(10) . . ?
C10 Fe1 P8 123.42(11) . . ?
C10 Fe1 P7 104.52(10) . . ?
C10 Fe1 P2 161.80(10) . . ?
C10 Fe1 P9 139.81(11) . . ?
C14 Fe1 P6 123.81(11) . . ?
C14 Fe1 P8 162.55(11) . . ?
C14 Fe1 P7 96.50(10) . . ?
C14 Fe1 P2 139.96(11) . . ?
C14 Fe1 P9 103.80(11) . . ?
C14 Fe1 C4 66.94(14) . . ?
C14 Fe1 C10 39.78(15) . . ?
P4 Fe2 P1 53.39(4) . . ?
P4 Fe2 P5 93.50(4) . . ?
P10 Fe2 P1 93.66(4) . . ?
P10 Fe2 P4 53.58(4) . . ?
P10 Fe2 P5 93.98(5) . . ?
P10 Fe2 P3 54.03(5) . . ?
P5 Fe2 P1 53.44(4) . . ?
P3 Fe2 P1 93.87(4) . . ?
P3 Fe2 P4 94.01(4) . . ?
P3 Fe2 P5 53.81(5) . . ?
C8 Fe2 P1 98.75(11) . . ?
C8 Fe2 P4 101.65(11) . . ?
C8 Fe2 P10 134.42(12) . . ?
C8 Fe2 P5 128.26(12) . . ?
C8 Fe2 P3 163.81(11) . . ?
C8 Fe2 C13 66.32(16) . . ?
C22 Fe2 P1 128.33(13) . . ?
C22 Fe2 P4 97.88(12) . . ?
C22 Fe2 P10 100.36(11) . . ?
C22 Fe2 P5 165.21(11) . . ?
C22 Fe2 P3 134.07(13) . . ?
C22 Fe2 C8 39.86(16) . . ?
C22 Fe2 C26 66.63(15) . . ?
C22 Fe2 C50 39.54(19) . . ?
C22 Fe2 C13 66.12(18) . . ?
C26 Fe2 P1 102.58(13) . . ?
C26 Fe2 P4 135.66(14) . . ?
C26 Fe2 P10 163.35(13) . . ?
C26 Fe2 P5 98.61(12) . . ?
C26 Fe2 P3 127.25(14) . . ?
C26 Fe2 C8 39.73(16) . . ?
C26 Fe2 C13 39.4(2) . . ?
C50 Fe2 P1 165.25(12) . . ?
C50 Fe2 P4 127.53(17) . . ?
C50 Fe2 P10 97.15(14) . . ?
C50 Fe2 P5 135.17(16) . . ?
C50 Fe2 P3 100.59(13) . . ?
C50 Fe2 C8 66.51(16) . . ?
C50 Fe2 C26 66.22(18) . . ?
C50 Fe2 C13 39.1(2) . . ?
C13 Fe2 P1 136.17(18) . . ?
C13 Fe2 P4 164.00(14) . . ?
C13 Fe2 P10 126.88(17) . . ?
C13 Fe2 P5 102.25(15) . . ?
C13 Fe2 P3 97.52(13) . . ?
P4 Co1 P1 49.46(3) . . ?
P4 Co1 P6 109.38(4) . . ?
P4 Co1 P8 89.43(4) . . ?
P4 Co1 P5 85.50(4) . . ?
P4 Co1 P3 85.91(4) . . ?
P6 Co1 P1 90.29(4) . . ?
P6 Co1 P8 49.16(4) . . ?
P6 Co1 P5 110.99(4) . . ?
P6 Co1 P3 155.71(5) . . ?
P8 Co1 P1 111.05(4) . . ?
P10 Co1 P1 85.45(4) . . ?
P10 Co1 P4 49.67(4) . . ?
P10 Co1 P6 153.46(5) . . ?
P10 Co1 P8 108.52(5) . . ?
P10 Co1 P5 85.82(4) . . ?
P10 Co1 P3 50.03(5) . . ?
P5 Co1 P1 49.47(4) . . ?
P5 Co1 P8 156.00(5) . . ?
P3 Co1 P1 85.62(4) . . ?
P3 Co1 P8 153.12(5) . . ?
P3 Co1 P5 49.82(5) . . ?
P7 Co1 P1 109.42(5) . . ?
P7 Co1 P4 154.08(6) . . ?
P7 Co1 P6 49.69(5) . . ?
P7 Co1 P8 85.36(4) . . ?
P7 Co1 P10 155.01(6) . . ?
P7 Co1 P5 89.01(4) . . ?
P7 Co1 P3 109.55(5) . . ?
P7 Co1 P2 85.98(5) . . ?
P2 Co1 P1 155.34(5) . . ?
P2 Co1 P4 109.58(5) . . ?
P2 Co1 P6 85.30(4) . . ?
P2 Co1 P8 49.41(5) . . ?
P2 Co1 P10 87.75(4) . . ?
P2 Co1 P5 153.33(6) . . ?
P2 Co1 P3 107.82(5) . . ?
P9 Co1 P1 153.75(6) . . ?
P9 Co1 P4 154.78(6) . . ?
P9 Co1 P6 85.86(5) . . ?
P9 Co1 P8 85.73(4) . . ?
P9 Co1 P10 108.92(5) . . ?
P9 Co1 P5 108.25(5) . . ?
P9 Co1 P3 87.31(4) . . ?
P9 Co1 P7 50.02(6) . . ?
P9 Co1 P2 50.12(6) . . ?
O1 Al1 O6 105.92(16) . . ?
O1 Al1 O5 99.1(7) . . ?
O4 Al1 O1 108.11(13) . . ?
O4 Al1 O6 109.51(17) . . ?
O4 Al1 O5 102.1(6) . . ?
O3 Al1 O1 114.75(17) . . ?
O3 Al1 O4 110.25(18) . . ?
O3 Al1 O6 108.2(2) . . ?
O2 Al1 O1 119.8(5) . . ?
O2 Al1 O4 117.0(4) . . ?
O2 Al1 O5 107.5(9) . . ?
Fe2 P1 Co1 83.92(3) . . ?
P4 P1 Fe2 63.23(4) . . ?
P4 P1 Co1 65.00(4) . . ?
P4 P1 P5 108.18(6) . . ?
P5 P1 Fe2 63.26(4) . . ?
P5 P1 Co1 65.15(4) . . ?
Fe2 P4 Co1 84.22(4) . . ?
P1 P4 Fe2 63.37(4) . . ?
P1 P4 Co1 65.54(4) . . ?
P1 P4 P10 108.11(6) . . ?
P10 P4 Fe2 62.93(4) . . ?
P10 P4 Co1 64.97(4) . . ?
Fe1 P6 Co1 84.06(4) . . ?
P8 P6 Fe1 63.44(4) . . ?
P8 P6 Co1 65.56(4) . . ?
P8 P6 P7 108.15(7) . . ?
P7 P6 Fe1 62.99(5) . . ?
P7 P6 Co1 64.73(5) . . ?
Fe1 P8 Co1 84.00(4) . . ?
P6 P8 Fe1 63.59(4) . . ?
P6 P8 Co1 65.28(4) . . ?
P6 P8 P2 108.27(7) . . ?
P2 P8 Fe1 63.12(5) . . ?
P2 P8 Co1 64.82(5) . . ?
Fe2 P10 Co1 84.63(4) . . ?
P4 P10 Fe2 63.49(4) . . ?
P4 P10 Co1 65.36(4) . . ?
P4 P10 P3 108.16(6) . . ?
P3 P10 Fe2 63.17(5) . . ?
P3 P10 Co1 65.22(5) . . ?
Fe2 P5 Co1 84.04(4) . . ?
P1 P5 Fe2 63.30(4) . . ?
P1 P5 Co1 65.39(4) . . ?
P1 P5 P3 108.08(6) . . ?
P3 P5 Fe2 62.96(5) . . ?
P3 P5 Co1 64.98(5) . . ?
Fe2 P3 Co1 84.26(4) . . ?
P10 P3 Fe2 62.79(4) . . ?
P10 P3 Co1 64.76(5) . . ?
P5 P3 Fe2 63.24(4) . . ?
P5 P3 Co1 65.20(4) . . ?
P5 P3 P10 107.47(6) . . ?
Fe1 P7 Co1 84.70(4) . . ?
P6 P7 Fe1 63.60(4) . . ?
P6 P7 Co1 65.58(4) . . ?
P6 P7 P9 108.03(7) . . ?
P9 P7 Fe1 63.01(5) . . ?
P9 P7 Co1 64.94(6) . . ?
Fe1 P2 Co1 84.63(4) . . ?
P8 P2 Fe1 63.62(4) . . ?
P8 P2 Co1 65.76(4) . . ?
P8 P2 P9 108.08(7) . . ?
P9 P2 Fe1 62.95(6) . . ?
P9 P2 Co1 64.79(5) . . ?
Fe1 P9 Co1 84.85(4) . . ?
P7 P9 Fe1 63.24(5) . . ?
P7 P9 Co1 65.04(5) . . ?
P7 P9 P2 107.47(7) . . ?
P2 P9 Fe1 63.14(5) . . ?
P2 P9 Co1 65.09(5) . . ?
C24 O1 Al1 151.4(3) . . ?
C34 O4 Al1 147.1(5) . . ?
C34A O4 Al1 158(2) . . ?
C12 O6 Al1 147.7(4) . . ?
C16 O3 Al1 149.5(5) . . ?
C4 C1 Fe1 70.52(19) . . ?
C4 C1 C6 108.1(3) . . ?
C4 C1 C18 126.1(3) . . ?
C6 C1 Fe1 70.12(19) . . ?
C6 C1 C18 125.6(3) . . ?
C18 C1 Fe1 128.3(3) . . ?
C1 C4 Fe1 69.68(19) . . ?
C1 C4 C10 107.9(3) . . ?
C1 C4 C20 126.7(3) . . ?
C10 C4 Fe1 70.0(2) . . ?
C10 C4 C20 125.4(3) . . ?
C20 C4 Fe1 128.4(3) . . ?
C1 C6 Fe1 69.9(2) . . ?
C1 C6 C28 125.0(3) . . ?
C14 C6 Fe1 70.2(2) . . ?
C14 C6 C1 107.9(3) . . ?
C14 C6 C28 127.0(3) . . ?
C28 C6 Fe1 128.4(2) . . ?
C22 C8 Fe2 69.9(2) . . ?
C22 C8 C29 125.5(4) . . ?
C26 C8 Fe2 70.0(2) . . ?
C26 C8 C22 107.4(4) . . ?
C26 C8 C29 127.1(4) . . ?
C29 C8 Fe2 128.0(3) . . ?
C4 C10 Fe1 70.0(2) . . ?
C4 C10 C40 125.7(3) . . ?
C14 C10 Fe1 69.9(2) . . ?
C14 C10 C4 107.9(3) . . ?
C14 C10 C40 126.2(3) . . ?
C40 C10 Fe1 128.9(3) . . ?
O6 C12 C36 110.2(5) . . ?
O6 C12 C42 111.6(7) . . ?
O6 C12 C46 108.2(5) . . ?
C42 C12 C36 108.6(7) . . ?
C42 C12 C46 109.5(9) . . ?
C46 C12 C36 108.7(5) . . ?
C6 C14 Fe1 70.0(2) . . ?
C6 C14 C10 108.2(3) . . ?
C6 C14 C30 126.1(4) . . ?
C10 C14 Fe1 70.3(2) . . ?
C10 C14 C30 125.6(4) . . ?
C30 C14 Fe1 128.6(3) . . ?
O3 C16 C32 110.8(5) . . ?
O3 C16 C44 105.5(6) . . ?
O3 C16 C48 110.1(5) . . ?
C44 C16 C32 109.1(5) . . ?
C48 C16 C32 112.6(7) . . ?
C48 C16 C44 108.4(7) . . ?
C1 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
C1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C22 Fe2 70.3(2) . . ?
C8 C22 C2 126.3(5) . . ?
C50 C22 Fe2 70.3(2) . . ?
C50 C22 C8 107.8(4) . . ?
C50 C22 C2 125.9(5) . . ?
C2 C22 Fe2 126.9(3) . . ?
O1 C24 C38 112.0(3) . . ?
O1 C24 C27 107.8(3) . . ?
O1 C24 C7 108.5(3) . . ?
C38 C24 C27 110.4(4) . . ?
C38 C24 C7 109.3(4) . . ?
C7 C24 C27 108.6(4) . . ?
C8 C26 Fe2 70.3(2) . . ?
C8 C26 C33 126.1(5) . . ?
C13 C26 Fe2 70.7(3) . . ?
C13 C26 C8 108.0(4) . . ?
C13 C26 C33 125.8(5) . . ?
C33 C26 Fe2 127.1(3) . . ?
C6 C28 H28A 109.5 . . ?
C6 C28 H28B 109.5 . . ?
C6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1 C32 F20 108.5(5) . . ?
F1 C32 F36 109.6(5) . . ?
F1 C32 C16 111.6(5) . . ?
F20 C32 F36 105.8(5) . . ?
F20 C32 C16 109.8(6) . . ?
F36 C32 C16 111.4(5) . . ?
O4 C34 C25 108.8(10) . . ?
O4 C34 C15 116.0(12) . . ?
O4 C34 C31 105.1(10) . . ?
C25 C34 C31 105.5(10) . . ?
C15 C34 C25 111.4(11) . . ?
C15 C34 C31 109.3(10) . . ?
F22 C36 F24 108.6(6) . . ?
F22 C36 F26 108.6(6) . . ?
F22 C36 C12 111.2(5) . . ?
F24 C36 F26 106.8(5) . . ?
F24 C36 C12 110.0(6) . . ?
F26 C36 C12 111.5(6) . . ?
F8 C38 F14 107.3(4) . . ?
F8 C38 F16 107.5(3) . . ?
F8 C38 C24 111.8(4) . . ?
F14 C38 F16 107.7(4) . . ?
F14 C38 C24 109.9(3) . . ?
F16 C38 C24 112.4(4) . . ?
C10 C40 H40A 109.5 . . ?
C10 C40 H40B 109.5 . . ?
C10 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F6 C42 F12 104.4(13) . . ?
F6 C42 F32 106.6(13) . . ?
F6 C42 C12 113.8(8) . . ?
F12 C42 C12 111.5(13) . . ?
F32 C42 F12 109.7(8) . . ?
F32 C42 C12 110.6(12) . . ?
F10 C44 F46 105.3(5) . . ?
F10 C44 C16 111.5(7) . . ?
F30 C44 F10 107.3(6) . . ?
F30 C44 F46 107.3(7) . . ?
F30 C44 C16 112.3(5) . . ?
F46 C44 C16 112.7(6) . . ?
F4 C46 C12 109.6(6) . . ?
F38 C46 F4 107.4(7) . . ?
F38 C46 C12 110.5(5) . . ?
F42 C46 F4 107.8(5) . . ?
F42 C46 F38 108.5(7) . . ?
F42 C46 C12 113.0(6) . . ?
F40 C48 F44 107.7(7) . . ?
F40 C48 F29 108.6(7) . . ?
F40 C48 C16 112.5(7) . . ?
F44 C48 C16 109.7(7) . . ?
F29 C48 F44 105.8(7) . . ?
F29 C48 C16 112.2(7) . . ?
C22 C50 Fe2 70.2(2) . . ?
C22 C50 C35 125.7(6) . . ?
C13 C50 Fe2 70.9(3) . . ?
C13 C50 C22 108.5(4) . . ?
C13 C50 C35 125.7(6) . . ?
C35 C50 Fe2 126.6(3) . . ?
F28 C25 F50 106.6(6) . . ?
F28 C25 C34 108.4(7) . . ?
F50 C25 C34 113.7(9) . . ?
F2 C25 F28 108.8(7) . . ?
F2 C25 F50 106.6(7) . . ?
F2 C25 C34 112.5(8) . . ?
C26 C13 Fe2 69.8(2) . . ?
C26 C13 C17 125.6(7) . . ?
C50 C13 Fe2 70.0(3) . . ?
C50 C13 C26 108.2(4) . . ?
C50 C13 C17 126.1(7) . . ?
C17 C13 Fe2 127.2(3) . . ?
F48 C27 F7 107.9(5) . . ?
F48 C27 F31 107.7(4) . . ?
F48 C27 C24 111.6(4) . . ?
F7 C27 F31 107.2(5) . . ?
F7 C27 C24 110.3(4) . . ?
F31 C27 C24 111.9(5) . . ?
F52 C7 F15 107.3(4) . . ?
F52 C7 C24 111.6(4) . . ?
F55 C7 F52 106.9(5) . . ?
F55 C7 F15 107.1(5) . . ?
F55 C7 C24 111.5(4) . . ?
F15 C7 C24 112.0(4) . . ?
C8 C29 H29A 109.5 . . ?
C8 C29 H29B 109.5 . . ?
C8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F18 C15 C34 110.0(10) . . ?
F33 C15 F18 107.1(8) . . ?
F33 C15 C34 110.4(9) . . ?
F35 C15 F18 106.6(9) . . ?
F35 C15 F33 108.2(7) . . ?
F35 C15 C34 114.2(8) . . ?
F34 C31 C34 110.9(10) . . ?
F54 C31 F34 106.7(11) . . ?
F54 C31 F17 109.0(9) . . ?
F54 C31 C34 108.8(9) . . ?
F17 C31 F34 108.3(9) . . ?
F17 C31 C34 112.9(11) . . ?
C22 C2 H2A 109.5 . . ?
C22 C2 H2B 109.5 . . ?
C22 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C50 C35 H35A 109.5 . . ?
C50 C35 H35B 109.5 . . ?
C50 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C9 C41 120.0 . . ?
F9 C9 C37 112.3(16) . . ?
F9 C9 C41 127.7(16) . . ?
C9 C37 C19 120.0 . . ?
F37 C37 C9 120.1(17) . . ?
F37 C37 C19 119.9(17) . . ?
C37 C19 H19 120.0 . . ?
C39 C19 C37 120.0 . . ?
C39 C19 H19 120.0 . . ?
C19 C39 H39 120.0 . . ?
C19 C39 C5 120.0 . . ?
C5 C39 H39 120.0 . . ?
C39 C5 H5 120.0 . . ?
C39 C5 C41 120.0 . . ?
C41 C5 H5 120.0 . . ?
C9 C41 H41 120.0 . . ?
C5 C41 C9 120.0 . . ?
C5 C41 H41 120.0 . . ?
C21 O2 Al1 144.1(14) . . ?
O2 C21 C43 102.1(19) . . ?
O2 C21 C11 116(4) . . ?
O2 C21 C45 111(2) . . ?
C11 C21 C43 109(3) . . ?
C11 C21 C45 115(5) . . ?
C45 C21 C43 102(2) . . ?
F41 C43 F43 105(3) . . ?
F41 C43 C21 111(2) . . ?
F21 C43 F41 114(3) . . ?
F21 C43 F43 110(3) . . ?
F21 C43 C21 110(3) . . ?
F43 C43 C21 108(2) . . ?
F39 C11 F11 109(6) . . ?
F39 C11 C21 114(5) . . ?
F5 C11 F39 123(7) . . ?
F5 C11 F11 92(4) . . ?
F5 C11 C21 108(7) . . ?
F11 C11 C21 106(6) . . ?
F19 C45 F45 104(3) . . ?
F19 C45 F23 117(3) . . ?
F19 C45 C21 115(3) . . ?
F45 C45 C21 102(2) . . ?
F23 C45 F45 105(3) . . ?
F23 C45 C21 111(3) . . ?
C47 C23 C3 113(3) . . ?
C49 C23 C47 97(3) . . ?
C49 C23 C3 115(3) . . ?
O5 C23 C47 108(2) . . ?
O5 C23 C3 116(3) . . ?
O5 C23 C49 107(3) . . ?
F3 C47 F1 102(2) . . ?
F3 C47 C23 120(3) . . ?
F25 C47 F1 94(2) . . ?
F25 C47 F3 110(2) . . ?
F25 C47 C23 118(2) . . ?
C23 C47 F1 109(2) . . ?
F47 C3 C23 106(4) . . ?
F49 C3 F47 107(3) . . ?
F49 C3 C23 105(3) . . ?
F53 C3 F47 111(3) . . ?
F53 C3 F49 118(4) . . ?
F53 C3 C23 110(3) . . ?
F51 C49 F27 106(4) . . ?
F51 C49 C23 109(4) . . ?
F13 C49 F51 109(3) . . ?
F13 C49 F27 105(4) . . ?
F13 C49 C23 117(4) . . ?
F27 C49 C23 109(3) . . ?
C23 O5 Al1 154(2) . . ?
O4 C34A C25A 115(4) . . ?
O4 C34A C15A 89(4) . . ?
C25A C34A C15A 94(4) . . ?
C31A C34A O4 113(6) . . ?
C31A C34A C25A 128(6) . . ?
C31A C34A C15A 104(6) . . ?
F28A C25A C34A 120(4) . . ?
F50A C25A F28A 113(3) . . ?
F50A C25A C34A 97(4) . . ?
F2A C25A F28A 104(3) . . ?
F2A C25A F50A 107(3) . . ?
F2A C25A C34A 115(4) . . ?
F18A C15A F33A 107(4) . . ?
F18A C15A F35A 110(4) . . ?
F18A C15A C34A 116(5) . . ?
F33A C15A F35A 108(4) . . ?
F33A C15A C34A 111(4) . . ?
F35A C15A C34A 105(3) . . ?
F34A C31A F17A 101(3) . . ?
F54A C31A F34A 109(5) . . ?
F54A C31A F17A 102(4) . . ?
C34A C31A F34A 106(6) . . ?
C34A C31A F54A 127(5) . . ?
C34A C31A F17A 110(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C4 C10 59.9(2) . . . . ?
Fe1 C1 C4 C20 -123.4(4) . . . . ?
Fe1 C1 C6 C14 -60.1(2) . . . . ?
Fe1 C1 C6 C28 123.5(3) . . . . ?
Fe1 C4 C10 C14 59.9(2) . . . . ?
Fe1 C4 C10 C40 -124.2(4) . . . . ?
Fe1 C6 C14 C10 -60.3(2) . . . . ?
Fe1 C6 C14 C30 123.8(4) . . . . ?
Fe1 C10 C14 C6 60.0(2) . . . . ?
Fe1 C10 C14 C30 -124.0(4) . . . . ?
Fe2 C8 C22 C50 60.5(3) . . . . ?
Fe2 C8 C22 C2 -121.8(4) . . . . ?
Fe2 C8 C26 C13 -61.0(3) . . . . ?
Fe2 C8 C26 C33 122.1(4) . . . . ?
Fe2 C22 C50 C13 60.9(3) . . . . ?
Fe2 C22 C50 C35 -121.5(5) . . . . ?
Fe2 C26 C13 C50 -59.6(3) . . . . ?
Fe2 C26 C13 C17 122.0(5) . . . . ?
Fe2 C50 C13 C26 59.5(3) . . . . ?
Fe2 C50 C13 C17 -122.1(5) . . . . ?
Al1 O1 C24 C38 -2.0(7) . . . . ?
Al1 O1 C24 C27 119.7(5) . . . . ?
Al1 O1 C24 C7 -122.8(5) . . . . ?
Al1 O4 C34 C25 -57.8(18) . . . . ?
Al1 O4 C34 C15 68.8(18) . . . . ?
Al1 O4 C34 C31 -170.4(6) . . . . ?
Al1 O4 C34A C25A -28(12) . . . . ?
Al1 O4 C34A C15A 66(9) . . . . ?
Al1 O4 C34A C31A 172(3) . . . . ?
Al1 O6 C12 C36 81.4(8) . . . . ?
Al1 O6 C12 C42 -39.5(12) . . . . ?
Al1 O6 C12 C46 -159.9(6) . . . . ?
Al1 O3 C16 C32 -48.1(11) . . . . ?
Al1 O3 C16 C44 -166.1(6) . . . . ?
Al1 O3 C16 C48 77.1(10) . . . . ?
Al1 O2 C21 C43 173(2) . . . . ?
Al1 O2 C21 C11 55(5) . . . . ?
Al1 O2 C21 C45 -79(3) . . . . ?
O1 Al1 O4 C34 -23.0(15) . . . . ?
O1 Al1 O4 C34A -29(9) . . . . ?
O1 Al1 O6 C12 -164.0(7) . . . . ?
O1 Al1 O3 C16 -87.7(8) . . . . ?
O1 Al1 O2 C21 114(2) . . . . ?
O1 Al1 O5 C23 160(4) . . . . ?
O1 C24 C38 F8 -75.2(4) . . . . ?
O1 C24 C38 F14 43.9(5) . . . . ?
O1 C24 C38 F16 163.7(3) . . . . ?
O1 C24 C27 F48 44.6(6) . . . . ?
O1 C24 C27 F7 -75.3(5) . . . . ?
O1 C24 C27 F31 165.5(4) . . . . ?
O1 C24 C7 F52 -70.0(5) . . . . ?
O1 C24 C7 F55 49.5(5) . . . . ?
O1 C24 C7 F15 169.6(4) . . . . ?
O4 Al1 O1 C24 167.5(5) . . . . ?
O4 Al1 O6 C12 79.7(8) . . . . ?
O4 Al1 O3 C16 34.7(8) . . . . ?
O4 Al1 O2 C21 -20(3) . . . . ?
O4 Al1 O5 C23 -89(4) . . . . ?
O4 C34 C25 F28 49.0(11) . . . . ?
O4 C34 C25 F50 -69.3(10) . . . . ?
O4 C34 C25 F2 169.4(8) . . . . ?
O4 C34 C15 F18 -78.2(12) . . . . ?
O4 C34 C15 F33 39.8(12) . . . . ?
O4 C34 C15 F35 161.9(8) . . . . ?
O4 C34 C31 F34 42.4(14) . . . . ?
O4 C34 C31 F54 -74.6(14) . . . . ?
O4 C34 C31 F17 164.2(10) . . . . ?
O4 C34A C25A F28A 25(7) . . . . ?
O4 C34A C25A F50A -96(5) . . . . ?
O4 C34A C25A F2A 151(4) . . . . ?
O4 C34A C31A F34A 73(7) . . . . ?
O4 C34A C31A F54A -56(9) . . . . ?
O4 C34A C31A F17A -179(4) . . . . ?
O6 Al1 O1 C24 50.2(6) . . . . ?
O6 Al1 O4 C34 92.0(15) . . . . ?
O6 Al1 O3 C16 154.4(8) . . . . ?
O6 C12 C36 F22 41.8(7) . . . . ?
O6 C12 C36 F24 -78.6(6) . . . . ?
O6 C12 C36 F26 163.1(5) . . . . ?
O6 C12 C42 F6 164.5(11) . . . . ?
O6 C12 C42 F12 46.7(11) . . . . ?
O6 C12 C42 F32 -75.6(14) . . . . ?
O6 C12 C46 F4 -72.4(6) . . . . ?
O6 C12 C46 F38 45.7(7) . . . . ?
O6 C12 C46 F42 167.4(5) . . . . ?
O3 Al1 O1 C24 -69.0(6) . . . . ?
O3 Al1 O4 C34 -149.2(15) . . . . ?
O3 Al1 O6 C12 -40.5(8) . . . . ?
O3 C16 C32 F1 -39.9(8) . . . . ?
O3 C16 C32 F20 80.4(7) . . . . ?
O3 C16 C32 F36 -162.8(6) . . . . ?
O3 C16 C44 F10 74.0(6) . . . . ?
O3 C16 C44 F30 -46.5(8) . . . . ?
O3 C16 C44 F46 -167.8(5) . . . . ?
O3 C16 C48 F40 68.6(8) . . . . ?
O3 C16 C48 F44 -51.2(9) . . . . ?
O3 C16 C48 F29 -168.5(7) . . . . ?
C1 C4 C10 Fe1 -59.7(2) . . . . ?
C1 C4 C10 C14 0.2(4) . . . . ?
C1 C4 C10 C40 176.1(3) . . . . ?
C1 C6 C14 Fe1 59.9(2) . . . . ?
C1 C6 C14 C10 -0.3(4) . . . . ?
C1 C6 C14 C30 -176.3(3) . . . . ?
C4 C1 C6 Fe1 60.6(2) . . . . ?
C4 C1 C6 C14 0.5(4) . . . . ?
C4 C1 C6 C28 -176.0(3) . . . . ?
C4 C10 C14 Fe1 -60.0(2) . . . . ?
C4 C10 C14 C6 0.1(4) . . . . ?
C4 C10 C14 C30 176.0(3) . . . . ?
C6 C1 C4 Fe1 -60.3(2) . . . . ?
C6 C1 C4 C10 -0.4(4) . . . . ?
C6 C1 C4 C20 176.3(3) . . . . ?
C8 C22 C50 Fe2 -60.5(3) . . . . ?
C8 C22 C50 C13 0.3(5) . . . . ?
C8 C22 C50 C35 178.0(4) . . . . ?
C8 C26 C13 Fe2 60.7(3) . . . . ?
C8 C26 C13 C50 1.0(5) . . . . ?
C8 C26 C13 C17 -177.3(4) . . . . ?
C18 C1 C4 Fe1 123.8(4) . . . . ?
C18 C1 C4 C10 -176.3(3) . . . . ?
C18 C1 C4 C20 0.4(6) . . . . ?
C18 C1 C6 Fe1 -123.5(4) . . . . ?
C18 C1 C6 C14 176.4(3) . . . . ?
C18 C1 C6 C28 0.0(6) . . . . ?
C20 C4 C10 Fe1 123.6(4) . . . . ?
C20 C4 C10 C14 -176.6(3) . . . . ?
C20 C4 C10 C40 -0.7(6) . . . . ?
C22 C8 C26 Fe2 60.2(3) . . . . ?
C22 C8 C26 C13 -0.8(4) . . . . ?
C22 C8 C26 C33 -177.8(4) . . . . ?
C22 C50 C13 Fe2 -60.4(3) . . . . ?
C22 C50 C13 C26 -0.9(5) . . . . ?
C22 C50 C13 C17 177.5(4) . . . . ?
C26 C8 C22 Fe2 -60.2(3) . . . . ?
C26 C8 C22 C50 0.3(4) . . . . ?
C26 C8 C22 C2 178.0(4) . . . . ?
C28 C6 C14 Fe1 -123.8(4) . . . . ?
C28 C6 C14 C10 176.0(3) . . . . ?
C28 C6 C14 C30 0.1(6) . . . . ?
C32 C16 C44 F10 -45.1(7) . . . . ?
C32 C16 C44 F30 -165.6(6) . . . . ?
C32 C16 C44 F46 73.1(8) . . . . ?
C32 C16 C48 F40 -167.2(6) . . . . ?
C32 C16 C48 F44 72.9(7) . . . . ?
C32 C16 C48 F29 -44.4(9) . . . . ?
C36 C12 C42 F6 42.7(16) . . . . ?
C36 C12 C42 F12 -75.1(10) . . . . ?
C36 C12 C42 F32 162.7(9) . . . . ?
C36 C12 C46 F4 47.3(7) . . . . ?
C36 C12 C46 F38 165.4(6) . . . . ?
C36 C12 C46 F42 -72.9(7) . . . . ?
C38 C24 C27 F48 167.3(4) . . . . ?
C38 C24 C27 F7 47.4(5) . . . . ?
C38 C24 C27 F31 -71.9(6) . . . . ?
C38 C24 C7 F52 167.5(4) . . . . ?
C38 C24 C7 F55 -73.0(5) . . . . ?
C38 C24 C7 F15 47.1(6) . . . . ?
C40 C10 C14 Fe1 124.2(4) . . . . ?
C40 C10 C14 C6 -175.8(3) . . . . ?
C40 C10 C14 C30 0.1(6) . . . . ?
C42 C12 C36 F22 164.4(9) . . . . ?
C42 C12 C36 F24 44.0(10) . . . . ?
C42 C12 C36 F26 -74.3(10) . . . . ?
C42 C12 C46 F4 165.8(7) . . . . ?
C42 C12 C46 F38 -76.1(8) . . . . ?
C42 C12 C46 F42 45.6(9) . . . . ?
C44 C16 C32 F1 75.9(7) . . . . ?
C44 C16 C32 F20 -163.8(6) . . . . ?
C44 C16 C32 F36 -47.0(8) . . . . ?
C44 C16 C48 F40 -46.3(8) . . . . ?
C44 C16 C48 F44 -166.2(6) . . . . ?
C44 C16 C48 F29 76.5(9) . . . . ?
C46 C12 C36 F22 -76.6(7) . . . . ?
C46 C12 C36 F24 163.0(5) . . . . ?
C46 C12 C36 F26 44.7(7) . . . . ?
C46 C12 C42 F6 -75.8(14) . . . . ?
C46 C12 C42 F12 166.4(8) . . . . ?
C46 C12 C42 F32 44.1(13) . . . . ?
C48 C16 C32 F1 -163.7(5) . . . . ?
C48 C16 C32 F20 -43.3(7) . . . . ?
C48 C16 C32 F36 73.5(7) . . . . ?
C48 C16 C44 F10 -168.1(6) . . . . ?
C48 C16 C44 F30 71.4(8) . . . . ?
C48 C16 C44 F46 -49.9(7) . . . . ?
C25 C34 C15 F18 47.0(11) . . . . ?
C25 C34 C15 F33 165.1(8) . . . . ?
C25 C34 C15 F35 -72.8(11) . . . . ?
C25 C34 C31 F34 -72.5(13) . . . . ?
C25 C34 C31 F54 170.5(10) . . . . ?
C25 C34 C31 F17 49.3(13) . . . . ?
C27 C24 C38 F8 164.6(4) . . . . ?
C27 C24 C38 F14 -76.4(4) . . . . ?
C27 C24 C38 F16 43.5(5) . . . . ?
C27 C24 C7 F52 46.9(5) . . . . ?
C27 C24 C7 F55 166.5(4) . . . . ?
C27 C24 C7 F15 -73.5(6) . . . . ?
C7 C24 C38 F8 45.1(5) . . . . ?
C7 C24 C38 F14 164.2(4) . . . . ?
C7 C24 C38 F16 -75.9(5) . . . . ?
C7 C24 C27 F48 -72.8(5) . . . . ?
C7 C24 C27 F7 167.3(4) . . . . ?
C7 C24 C27 F31 48.0(6) . . . . ?
C29 C8 C22 Fe2 122.9(4) . . . . ?
C29 C8 C22 C50 -176.6(4) . . . . ?
C29 C8 C22 C2 1.1(6) . . . . ?
C29 C8 C26 Fe2 -123.0(4) . . . . ?
C29 C8 C26 C13 176.0(4) . . . . ?
C29 C8 C26 C33 -1.0(7) . . . . ?
C15 C34 C25 F28 -80.2(10) . . . . ?
C15 C34 C25 F50 161.5(8) . . . . ?
C15 C34 C25 F2 40.2(11) . . . . ?
C15 C34 C31 F34 167.6(10) . . . . ?
C15 C34 C31 F54 50.6(15) . . . . ?
C15 C34 C31 F17 -70.6(13) . . . . ?
C31 C34 C25 F28 161.3(9) . . . . ?
C31 C34 C25 F50 43.0(12) . . . . ?
C31 C34 C25 F2 -78.3(13) . . . . ?
C31 C34 C15 F18 163.2(9) . . . . ?
C31 C34 C15 F33 -78.8(12) . . . . ?
C31 C34 C15 F35 43.3(14) . . . . ?
C2 C22 C50 Fe2 121.8(4) . . . . ?
C2 C22 C50 C13 -177.3(4) . . . . ?
C2 C22 C50 C35 0.3(7) . . . . ?
C33 C26 C13 Fe2 -122.4(4) . . . . ?
C33 C26 C13 C50 178.0(4) . . . . ?
C33 C26 C13 C17 -0.4(7) . . . . ?
C35 C50 C13 Fe2 121.9(5) . . . . ?
C35 C50 C13 C26 -178.5(4) . . . . ?
C35 C50 C13 C17 -0.1(7) . . . . ?
C9 C37 C19 C39 0.0 . . . . ?
C37 C9 C41 C5 0.0 . . . . ?
C37 C19 C39 C5 0.0 . . . . ?
C19 C39 C5 C41 0.0 . . . . ?
C39 C5 C41 C9 0.0 . . . . ?
C41 C9 C37 C19 0.0 . . . . ?
C41 C9 C37 F37 -179(2) . . . . ?
F9 C9 C37 C19 179(2) . . . . ?
F9 C9 C37 F37 -0.4(11) . . . . ?
F9 C9 C41 C5 -179(2) . . . . ?
F37 C37 C19 C39 179(2) . . . . ?
O2 Al1 O1 C24 29.9(9) . . . . ?
O2 Al1 O4 C34A 110(9) . . . . ?
O2 Al1 O5 C23 35(5) . . . . ?
O2 C21 C43 F41 48(3) . . . . ?
O2 C21 C43 F21 -79(3) . . . . ?
O2 C21 C43 F43 162(2) . . . . ?
O2 C21 C11 F39 157(5) . . . . ?
O2 C21 C11 F5 15(7) . . . . ?
O2 C21 C11 F11 -82(7) . . . . ?
O2 C21 C45 F19 -59(3) . . . . ?
O2 C21 C45 F45 53(3) . . . . ?
O2 C21 C45 F23 164(2) . . . . ?
C43 C21 C11 F39 42(8) . . . . ?
C43 C21 C11 F5 -99(5) . . . . ?
C43 C21 C11 F11 163(5) . . . . ?
C43 C21 C45 F19 49(3) . . . . ?
C43 C21 C45 F45 161(3) . . . . ?
C43 C21 C45 F23 -88(3) . . . . ?
C11 C21 C43 F41 171(5) . . . . ?
C11 C21 C43 F21 44(5) . . . . ?
C11 C21 C43 F43 -75(5) . . . . ?
C11 C21 C45 F19 167(4) . . . . ?
C11 C21 C45 F45 -82(4) . . . . ?
C11 C21 C45 F23 30(5) . . . . ?
C45 C21 C43 F41 -67(3) . . . . ?
C45 C21 C43 F21 166(3) . . . . ?
C45 C21 C43 F43 46(3) . . . . ?
C45 C21 C11 F39 -71(7) . . . . ?
C45 C21 C11 F5 147(5) . . . . ?
C45 C21 C11 F11 50(7) . . . . ?
C47 C23 C3 F47 -47(4) . . . . ?
C47 C23 C3 F49 -160(3) . . . . ?
C47 C23 C3 F53 72(4) . . . . ?
C47 C23 C49 F51 -158(3) . . . . ?
C47 C23 C49 F13 77(4) . . . . ?
C47 C23 C49 F27 -43(4) . . . . ?
C47 C23 O5 Al1 76(5) . . . . ?
C3 C23 C47 F1 76(3) . . . . ?
C3 C23 C47 F3 -167(3) . . . . ?
C3 C23 C47 F25 -30(4) . . . . ?
C3 C23 C49 F51 -39(4) . . . . ?
C3 C23 C49 F13 -164(4) . . . . ?
C3 C23 C49 F27 76(4) . . . . ?
C3 C23 O5 Al1 -52(6) . . . . ?
C49 C23 C47 F1 -163(2) . . . . ?
C49 C23 C47 F3 -46(4) . . . . ?
C49 C23 C47 F25 91(4) . . . . ?
C49 C23 C3 F47 -157(3) . . . . ?
C49 C23 C3 F49 90(4) . . . . ?
C49 C23 C3 F53 -37(5) . . . . ?
C49 C23 O5 Al1 179(4) . . . . ?
O5 Al1 O1 C24 -86.4(8) . . . . ?
O5 Al1 O4 C34A -133(9) . . . . ?
O5 Al1 O2 C21 -134(3) . . . . ?
O5 C23 C47 F1 -53(3) . . . . ?
O5 C23 C47 F3 64(4) . . . . ?
O5 C23 C47 F25 -159(3) . . . . ?
O5 C23 C3 F47 78(4) . . . . ?
O5 C23 C3 F49 -34(5) . . . . ?
O5 C23 C3 F53 -162(3) . . . . ?
O5 C23 C49 F51 90(4) . . . . ?
O5 C23 C49 F13 -35(5) . . . . ?
O5 C23 C49 F27 -154(3) . . . . ?
C25A C34A C31A F34A -84(9) . . . . ?
C25A C34A C31A F54A 147(6) . . . . ?
C25A C34A C31A F17A 24(10) . . . . ?
C15A C34A C25A F28A -66(5) . . . . ?
C15A C34A C25A F50A 172(3) . . . . ?
C15A C34A C25A F2A 59(4) . . . . ?
C15A C34A C31A F34A 168(4) . . . . ?
C15A C34A C31A F54A 40(8) . . . . ?
C15A C34A C31A F17A -84(5) . . . . ?
C31A C34A C25A F28A -179(7) . . . . ?
C31A C34A C25A F50A 60(9) . . . . ?
C31A C34A C25A F2A -53(10) . . . . ?

_olex2_date_sample_data_collection 2022-08-10
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.931
_oxdiff_exptl_absorpt_empirical_full_min 0.675
####################################################################### 
# 
# 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_cr1161_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2242851'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C7 H8 Fe0.5), 4(Al C16 F36 O4)'
_chemical_formula_sum            'C92 H32 Al4 F144 Fe2 O16'
_chemical_formula_weight         4348.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         C120H64O16F128Al4Fe2
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'

_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                   15.9325(4)
_cell_length_b                   16.1088(4)
_cell_length_c                   26.3304(6)
_cell_angle_alpha                92.872(2)
_cell_angle_beta                 91.023(2)
_cell_angle_gamma                94.758(2)
_cell_volume                     6724.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27556
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      66.5660
_cell_measurement_theta_min      8.7270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1144
-2 -1 0 0.1055
4 1 16 0.0554
-6 -3 13 0.0578
0 0 1 0.0515
2 1 -1 0.1364
-5 3 14 0.0682
-9 -1 9 0.0802
0 1 1 0.0632
-2 1 2 0.0734
0 -1 -1 0.1000
0 1 0 0.0451
0 -1 0 0.0672
-8 7 2 0.0808
-10 -1 3 0.0933
10 0 -3 0.1356
0 1 -2 0.0742

_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.112
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
-0.0191 0.0192 -0.9997 -0.0451 0.0370 -0.0049
-1.9678 -1.0319 -0.0008 -0.0309 0.0103 0.2201
3.5439 0.9472 15.6923 0.7332 -0.6258 -0.2661
-5.7972 -3.1664 13.2851 0.5203 -0.4440 0.7295
0.0191 -0.0192 0.9997 0.0451 -0.0370 0.0049
1.9487 1.0511 -0.9989 -0.0142 0.0267 -0.2249
-5.1322 2.9876 14.1463 0.9092 -0.1194 0.3987
-8.6181 -0.9786 9.4119 0.5094 -0.0669 0.8579
0.0084 0.9916 0.9998 0.1042 0.0258 -0.0397
-1.9509 0.9513 1.9988 0.1776 0.0619 0.1407
-0.0084 -0.9916 -0.9998 -0.1042 -0.0258 0.0397
-0.0107 1.0108 0.0001 0.0591 0.0628 -0.0446
0.0107 -1.0108 -0.0001 -0.0591 -0.0628 0.0446
-8.3894 6.6096 2.2023 0.6128 0.6460 0.4552
-10.1391 -0.7005 2.6369 0.2328 0.2453 0.9411
10.1829 0.3429 -2.6494 -0.2549 -0.2686 -0.9289
-0.0489 1.0493 -1.9992 -0.0312 0.1368 -0.0543

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42141
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.124
_diffrn_reflns_theta_max         67.123
_diffrn_reflns_theta_min         3.751
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.979
_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   -100.00 -75.00   1.00    4.00    --  -43.23 150.00 -14.00   25
  2  ω    -87.00 -45.00   1.00    4.00    --  -43.23 122.00-176.00   42
  3  ω     65.00  90.00   1.00    4.00    --   43.23 150.00 -14.00   25
  4  ω      4.00  85.00   1.00    4.00    --   43.23-122.00 102.00   81
  5  ω     36.00  61.00   1.00    4.00    --   43.23-150.00 -59.00   25
  6  ω     25.00  50.00   1.00   16.00    --   86.50-122.00 102.00   25
  7  ω     81.00 107.00   1.00   16.00    --   86.50 122.00-176.00   26
  8  ω     81.00 106.00   1.00   16.00    --   86.50 150.00 -14.00   25
  9  ω     36.00  61.00   1.00   16.00    --   86.50-150.00 -59.00   25
 10  ω   -155.00-130.00   1.00   16.00    --  -90.00-122.00 102.00   25
 11  ω    -77.00 -51.00   1.00   16.00    --  -90.00 122.00-176.00   26
 12  ω   -109.00 -84.00   1.00   16.00    --  -90.00 150.00 -14.00   25
 13  ω   -147.00-122.00   1.00   16.00    --  -90.00-150.00 -59.00   25
 14  ω    -79.00 -52.00   1.00    4.00    --  -43.23 -57.00 -60.00   27
 15  ω     19.00 109.00   1.00    4.00    --   43.23  57.00-150.00   90
 16  ω     29.00 113.00   1.00    4.00    --   43.23  57.00 -60.00   84
 17  ω   -159.00-104.00   1.00   16.00    --  -90.00 -65.00 117.66   55
 18  ω   -112.00 -77.00   1.00   16.00    --  -90.00 134.00-116.49   35
 19  ω    -65.00 -38.00   1.00   16.00    --  -90.00 134.00-116.49   27
 20  ω   -150.00-125.00   1.00   16.00    --  -90.00 -77.00-120.00   25
 21  ω   -119.00 -78.00   1.00   16.00    --  -90.00 148.00-116.27   41
 22  ω   -137.00 -97.00   1.00   16.00    --  -90.00-125.00-150.00   40
 23  ω   -115.00 -37.00   1.00   16.00    --  -90.00 129.00 -32.96   78
 24  ω   -120.00 -94.00   1.00   16.00    --  -90.00 134.00-160.18   26
 25  ω   -117.00 -62.00   1.00   16.00    --  -90.00 -69.00 -31.35   55
 26  ω    -98.00 -37.00   1.00   16.00    --  -90.00  45.00-120.00   61
 27  ω   -153.00-106.00   1.00   16.00    --  -90.00 -94.00 -30.00   47
 28  ω   -105.00 -79.00   1.00   16.00    --  -90.00 -59.00  25.73   26
 29  ω    -92.00 -66.00   1.00   16.00    --  -90.00 -57.00  -2.17   26
 30  ω    -81.00 -42.00   1.00   16.00    --  -90.00  61.00 -30.00   39
 31  ω   -120.00 -78.00   1.00   16.00    --  -90.00 -65.00 106.15   42
 32  ω   -151.00 -97.00   1.00   16.00    --  -90.00 -56.00-106.36   54
 33  ω   -159.00 -77.00   1.00   16.00    --  -90.00 -64.00  73.76   82
 34  ω   -114.00 -89.00   1.00   16.00    --  -90.00  77.00   0.00   25
 35  ω    -61.00 -35.00   1.00   16.00    --  -90.00  77.00   0.00   26
 36  ω   -149.00-117.00   1.00   16.00    --  -90.00 -67.00-160.29   32
 37  ω   -105.00 -80.00   1.00   16.00    --  -90.00 -67.00-160.29   25
 38  ω   -170.00-105.00   1.00   16.00    --  -90.00 -94.00-180.00   65
 39  ω   -121.00 -95.00   1.00   16.00    --  -90.00 136.00 126.10   26
 40  ω    -81.00 -55.00   1.00   16.00    --  -90.00 136.00 126.10   26
 41  ω   -155.00 -63.00   1.00   16.00    --  -90.00 -64.00  89.42   92
 42  ω   -111.00 -66.00   1.00   16.00    --  -90.00 125.00  60.00   45
 43  ω   -133.00-106.00   1.00   16.00    --  -90.00-125.00  30.00   27
 44  ω   -146.00-120.00   1.00   16.00    --  -90.00 -57.00  -2.17   26
 45  ω   -160.00-133.00   1.00   16.00    --  -90.00 -59.00  25.73   27
 46  ω    -96.00 -70.00   1.00   16.00    --  -90.00 125.00   0.00   26
 47  ω   -131.00-105.00   1.00   16.00    --  -90.00 -55.00  38.04   26
 48  ω    -90.00 -64.00   1.00   16.00    --  -90.00 -65.00 117.66   26
 49  ω   -120.00 -93.00   1.00   16.00    --  -90.00  77.00  60.00   27
 50  ω    -97.00 -59.00   1.00   16.00    --  -90.00  81.00-174.65   38
 51  ω   -124.00 -84.00   1.00   16.00    --  -90.00  88.00 -30.20   40
 52  ω   -102.00 -34.00   1.00   16.00    --  -90.00 125.00  90.00   68
 53  ω   -104.00 -67.00   1.00   16.00    --  -90.00 -60.00 162.76   37
 54  ω   -161.00-123.00   1.00   16.00    --  -90.00 -45.00 -30.00   38
 55  ω   -116.00 -91.00   1.00   16.00    --  -90.00 -45.00 -30.00   25
 56  ω   -161.00-131.00   1.00   16.00    --  -90.00 -70.00  50.55   30
 57  ω   -124.00 -61.00   1.00   16.00    --  -90.00 -70.00  50.55   63
 58  ω   -121.00 -80.00   1.00   16.00    --  -90.00  77.00 -90.00   41
 59  ω    -56.00 -29.00   1.00   16.00    --  -90.00  77.00 -90.00   27
 60  ω   -153.00-127.00   1.00   16.00    --  -90.00 -80.00 -60.62   26
 61  ω    -73.00 -46.00   1.00   16.00    --  -90.00 125.00 -90.00   27
 62  ω   -103.00 -68.00   1.00   16.00    --  -90.00 125.00 120.00   35
 63  ω   -113.00 -57.00   1.00   16.00    --  -90.00 128.00   5.02   56
 64  ω   -156.00-104.00   1.00   16.00    --  -90.00 -47.00-124.07   52
 65  ω   -156.00-104.00   1.00   16.00    --  -90.00 -50.00  -2.69   52
 66  ω    -90.00 -64.00   1.00   16.00    --  -90.00  54.00 -92.63   26
 67  ω   -155.00-128.00   1.00   16.00    --  -90.00 -59.00 107.17   27
 68  ω    -76.00 -50.00   1.00   16.00    --  -90.00  41.00 -43.14   26
 69  ω   -159.00-120.00   1.00   16.00    --  -90.00 -62.00-140.91   39
 70  ω   -111.00 -78.00   1.00   16.00    --  -90.00 -62.00-140.91   33
 71  ω   -119.00 -93.00   1.00   16.00    --  -90.00  81.00 154.41   26
 72  ω   -120.00 -94.00   1.00   16.00    --  -90.00  83.00-102.32   26
 73  ω    -67.00 -15.00   1.00   16.00    --  -90.00  83.00-102.32   52
 74  ω   -151.00-125.00   1.00   16.00    --  -90.00 -60.00 162.76   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0148820000
_diffrn_orient_matrix_UB_12      0.0583024000
_diffrn_orient_matrix_UB_13      0.0465627000
_diffrn_orient_matrix_UB_21      -0.0375943000
_diffrn_orient_matrix_UB_22      0.0617193000
_diffrn_orient_matrix_UB_23      -0.0351167000
_diffrn_orient_matrix_UB_31      -0.0882276000
_diffrn_orient_matrix_UB_32      -0.0450080000
_diffrn_orient_matrix_UB_33      0.0056844000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29345
_reflns_number_total             42141
_reflns_special_details          
;
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.517
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2870
_refine_ls_number_reflns         42141
_refine_ls_number_restraints     2636
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0579
_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)+(0.1083P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1642
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.57273
 0.42727
2. Restrained distances
 F169-C105 = F21-C105 = F171-C105
 1.33 with sigma of 0.02
 F85-C103 = F165-C103
 1.33 with sigma of 0.02
 C113-C58
 1.33 with sigma of 0.02
 F81A-C45A = F135-C45A = F137-C45A
 1.33 with sigma of 0.02
 F171-F169
 2.2 with sigma of 0.04
 F169-F21
 2.2 with sigma of 0.04
 C5A-C25
 2.55 with sigma of 0.04
 C25-C45A
 2.55 with sigma of 0.04
 F71-F2
 2.2 with sigma of 0.04
 F2-F17
 2.2 with sigma of 0.04
 F30-F143
 2.2 with sigma of 0.04
 F143-F119
 2.2 with sigma of 0.04
 F119-F30
 2.2 with sigma of 0.04
 F71-F17
 2.2 with sigma of 0.04
 F165-F85
 2.2 with sigma of 0.04
 F21-F171
 2.2 with sigma of 0.04
 C57-C113
 2.55 with sigma of 0.04
 C57-C115
 2.55 with sigma of 0.04
 C115-C113
 2.55 with sigma of 0.04
 C5A-C45A
 2.55 with sigma of 0.04
 F81A-F135
 2.2 with sigma of 0.04
 F135-F137
 2.2 with sigma of 0.04
 F137-F81A
 2.2 with sigma of 0.04
 C5-F159 \\sim C5A-F159
 with sigma of 0.04
 C14-C5 \\sim C14-C5A
 with sigma of 0.02
 F71-F159 \\sim F71A-F159
 with sigma of 0.02
 F2-C5 \\sim F2A-C5A
 with sigma of 0.02
 F17-C5 \\sim F17A-C5A
 with sigma of 0.02
 C5-F71 \\sim C5A-F71A
 with sigma of 0.02
 C14-C45 \\sim C14-C45A
 with sigma of 0.02
 F141-C45 \\sim F137-C45A
 with sigma of 0.02
 C45-F81 \\sim C45A-F81A
 with sigma of 0.02
 C14-F141 \\sim C14-F137
 with sigma of 0.04
 C14-F81 \\sim C14-F81A
 with sigma of 0.04
 F141-F81 \\sim F137-F81A
 with sigma of 0.04
 C14-F2 \\sim C14-F2A
 with sigma of 0.04
 C14-F17 \\sim C14-F17A
 with sigma of 0.04
 C14-F71 \\sim C14-F71A
 with sigma of 0.04
 F2-F17 \\sim F2A-F17A
 with sigma of 0.04
 F2-F71 \\sim F2A-F71A
 with sigma of 0.04
 F17-F71 \\sim F17A-F71A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F30 \\sim F119 \\sim F143 \\sim C83 \\sim F159 \\sim F41 \\sim C25: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F88 \\sim F136 \\sim F142 \\sim F150 \\sim F156 \\sim F170 \\sim F174 \\sim
F181 \\sim F49 \\sim C58 \\sim C68 \\sim C84 \\sim C106 \\sim F173 \\sim F87
\\sim F175 \\sim F11 \\sim F179 \\sim C113 \\sim C57: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 1.7A
F135 \\sim F141 \\sim C45: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
F45 \\sim C115 \\sim F177 \\sim F89: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
F83 \\sim F105: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C13 \\sim C37: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F167 \\sim F7: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F85 \\sim F121: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C103 \\sim C67: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C105 \\sim F63: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F2 \\sim F17 \\sim C5 \\sim F71 \\sim F2A \\sim F17A \\sim C5A \\sim F71A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F135 \\sim C45A \\sim F81A \\sim C45 \\sim F137 \\sim F81 \\sim F141: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C75 \\sim C93 \\sim F55 \\sim F147 \\sim F149 \\sim F131 \\sim F35: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C31 \\sim C23 \\sim F128 \\sim F73 \\sim F65 \\sim F37 \\sim F67: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(F159) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(F179) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F89) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(F177) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
Uanis(F71) \\sim Ueq, Uanis(F71A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(F167) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(F107) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(F9)=Sof(F145)=Sof(F73)=Sof(F147)=Sof(F37)=Sof(F149)=Sof(C23)=Sof(C93)=
 Sof(C47)=1-FVAR(1)
 Sof(F123)=Sof(F31)=Sof(F65)=Sof(F131)=Sof(F67)=Sof(F35)=Sof(C31)=Sof(C75)=
 Sof(C81)=FVAR(1)
 Sof(F75)=Sof(F151)=Sof(F19)=Sof(F153)=Sof(F77)=Sof(F155)=Sof(F39)=Sof(F157)=
 Sof(F79)=Sof(C97)=Sof(C49)=Sof(O2)=1-FVAR(2)
 Sof(F93)=Sof(O13)=Sof(F15)=Sof(F61)=Sof(F125)=Sof(F127)=Sof(F129)=Sof(F33)=
 Sof(F69)=Sof(F139)=Sof(C39)=Sof(C89)=FVAR(2)
 Sof(F159)=Sof(F41)=Sof(C25)=1-FVAR(3)
 Sof(F119)=Sof(F143)=Sof(C83)=FVAR(3)
 Sof(F165)=Sof(F83)=Sof(F167)=Sof(F21)=Sof(F169)=Sof(F85)=Sof(F171)=Sof(F43)=
 Sof(C103)=Sof(C13)=Sof(C105)=Sof(O17)=1-FVAR(4)
 Sof(F3)=Sof(F105)=Sof(O15)=Sof(F7)=Sof(F113)=Sof(F29)=Sof(F121)=Sof(F63)=
 Sof(F133)=Sof(C67)=Sof(C37)=Sof(C41)=FVAR(4)
 Sof(H91D)=Sof(H91E)=Sof(H91F)=Sof(C53)=Sof(H53)=Sof(C107)=Sof(H107)=Sof(C27)=
 Sof(H27)=Sof(C109)=Sof(H109)=Sof(C55)=Sof(H55)=Sof(C111)=1-FVAR(5)
 Sof(C9)=Sof(H9)=Sof(C21)=Sof(H21)=Sof(C85)=Sof(H85)=Sof(C43)=Sof(H43)=
 Sof(C87)=Sof(H87)=Sof(C11)=Sof(H91A)=Sof(H91B)=Sof(H91C)=FVAR(5)
 Sof(F173)=Sof(F87)=Sof(F175)=Sof(F11)=Sof(F177)=Sof(F89)=Sof(F179)=Sof(C113)=
 Sof(C57)=Sof(C115)=Sof(F45)=1-FVAR(6)
 Sof(F136)=Sof(F142)=Sof(F150)=Sof(F156)=Sof(F170)=Sof(F174)=Sof(F181)=
 Sof(F49)=Sof(C68)=Sof(C84)=Sof(C106)=FVAR(6)
 Sof(F137)=Sof(C45A)=Sof(F81A)=1-FVAR(7)
 Sof(F141)=Sof(C45)=Sof(F81)=FVAR(7)
 Sof(F2A)=Sof(F17A)=Sof(C5A)=Sof(F71A)=1-FVAR(8)
 Sof(F2)=Sof(F17)=Sof(C5)=Sof(F71)=FVAR(8)
 Fixed X: F137(0.388081) C45A(0.33376) F81A(0.309489) C5A(0.34283)
 Fixed Y: F137(0.347569) C45A(0.385341) F81A(0.46674) C5A(0.26217)
 Fixed Z: F137(0.52412) C45A(0.55252) F81A(0.54495) C5A(0.60908)
5.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C74(H74), C78(H78), C80(H80), C92(H92), C94(H94), C108(H108),
 C110(H110), C112(H112), C114(H114), C116(H116), C61(H61), C63(H63), C65(H65),
 C17(H17), C9(H9), C21(H21), C85(H85), C43(H43), C87(H87), C53(H53), C107(H107),
  C27(H27), C109(H109), C55(H55)
5.b Idealised Me refined as rotating group:
 C96(H96A,H96B,H96C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C91(H91A,H91B,
 H91C), C91(H91D,H91E,H91F)
;
_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
Fe1 Fe 0.000000 0.000000 1.000000 0.0145(2) Uani 1 2 d S U P . .
Fe4 Fe 0.500000 0.500000 1.000000 0.0154(2) Uani 1 2 d S U P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.0176(2) Uani 1 2 d S U P . .
Fe3 Fe 0.500000 0.000000 0.500000 0.0199(2) Uani 1 2 d S U P . .
Al1 Al -0.01941(7) -0.01845(7) 0.65673(4) 0.0147(2) Uani 1 1 d . U . . .
Al4 Al 0.52656(7) 0.01847(7) 0.84212(4) 0.0131(2) Uani 1 1 d . U . . .
Al2 Al 0.02730(8) 0.52210(7) 0.84439(4) 0.0143(2) Uani 1 1 d . U . . .
Al3 Al 0.47784(8) 0.47128(7) 0.65850(4) 0.0151(2) Uani 1 1 d . U . . .
O1 O 0.55820(19) 0.03549(18) 0.78102(9) 0.0185(6) Uani 1 1 d . U . . .
F1 F -0.11227(17) -0.02626(18) 0.84585(8) 0.0282(6) Uani 1 1 d . U . . .
F4 F -0.17647(16) 0.00324(19) 0.77720(9) 0.0294(6) Uani 1 1 d . U . . .
F6 F -0.08208(18) 0.09142(16) 0.81211(9) 0.0290(6) Uani 1 1 d . U . . .
F8 F 0.6369(2) 0.29477(17) 0.87871(11) 0.0374(7) Uani 1 1 d . U . . .
F10 F -0.0815(2) -0.26690(17) 0.61439(10) 0.0367(7) Uani 1 1 d . U . . .
F12 F 0.07553(18) -0.01480(19) 0.55427(9) 0.0324(7) Uani 1 1 d . U . . .
F14 F 0.1396(2) 0.79655(17) 0.88449(11) 0.0386(7) Uani 1 1 d . U . . .
F16 F 0.42416(18) 0.01056(19) 0.94614(9) 0.0340(7) Uani 1 1 d . U . . .
F18 F 0.3805(2) 0.13318(19) 0.94421(10) 0.0366(7) Uani 1 1 d . U . . .
F20 F 0.33620(19) -0.10443(18) 0.88536(11) 0.0371(7) Uani 1 1 d . U . . .
F22 F 0.08094(19) -0.17541(19) 0.57547(11) 0.0365(7) Uani 1 1 d . U . . .
O4 O -0.04464(18) -0.00442(19) 0.71971(9) 0.0190(6) Uani 1 1 d . U . . .
F24 F -0.2184(2) -0.1513(2) 0.52396(9) 0.0378(7) Uani 1 1 d . U . . .
F26 F 0.52283(19) 0.23396(18) 0.90494(11) 0.0354(7) Uani 1 1 d . U . . .
F28 F 0.7018(2) 0.11364(19) 0.97523(10) 0.0375(7) Uani 1 1 d . U . . .
F30 F 0.19729(19) 0.3648(2) 0.61694(12) 0.0414(7) Uani 1 1 d D U . . .
F32 F -0.0934(2) -0.1917(2) 0.52669(9) 0.0388(7) Uani 1 1 d . U . . .
F34 F -0.2113(2) -0.27994(19) 0.58852(11) 0.0426(8) Uani 1 1 d . U . . .
F36 F 0.68866(18) 0.0522(2) 0.72304(10) 0.0400(8) Uani 1 1 d . U . . .
F38 F 0.07534(19) 0.0810(2) 0.77548(10) 0.0382(7) Uani 1 1 d . U . . .
O6 O 0.59736(19) 0.07440(18) 0.88412(10) 0.0190(6) Uani 1 1 d . U . . .
F40 F -0.29599(18) -0.1451(2) 0.61629(11) 0.0388(7) Uani 1 1 d . U . . .
F42 F 0.22234(18) -0.0487(2) 0.86587(11) 0.0373(7) Uani 1 1 d . U . . .
F44 F 0.6169(2) 0.0612(2) 0.65409(9) 0.0422(8) Uani 1 1 d . U . . .
F46 F 0.34157(19) 0.18258(17) 0.85219(11) 0.0361(7) Uani 1 1 d . U . . .
F48 F 0.4553(2) 0.0962(2) 0.66939(10) 0.0400(7) Uani 1 1 d . U . . .
O8 O 0.52619(19) -0.08560(18) 0.85572(10) 0.0192(6) Uani 1 1 d . U . . .
F50 F 0.22998(19) 0.1195(2) 0.88189(11) 0.0401(7) Uani 1 1 d . U . . .
O10 O -0.07341(19) -0.10524(18) 0.62690(10) 0.0194(6) Uani 1 1 d . U . . .
F52 F 0.76439(18) 0.08408(19) 0.88300(11) 0.0368(7) Uani 1 1 d . U . . .
F54 F -0.1621(2) 0.39744(18) 0.88886(11) 0.0393(7) Uani 1 1 d . U . . .
F56 F -0.0177(2) -0.1502(2) 0.81460(10) 0.0438(8) Uani 1 1 d . U . . .
F58 F -0.1793(2) -0.2415(2) 0.66639(10) 0.0435(8) Uani 1 1 d . U . . .
F60 F 0.26714(19) 0.0900(2) 0.80519(10) 0.0400(7) Uani 1 1 d . U . . .
F62 F 0.6641(2) 0.23809(19) 0.97323(10) 0.0409(7) Uani 1 1 d . U . . .
O12 O 0.0979(2) 0.57633(19) 0.88770(11) 0.0255(7) Uani 1 1 d . U . . .
F64 F -0.1567(2) 0.68301(18) 0.85365(11) 0.0392(7) Uani 1 1 d . U . . .
F66 F 0.19807(18) -0.0540(2) 0.53855(10) 0.0358(7) Uani 1 1 d . U . . .
F68 F 0.29215(19) 0.0261(2) 0.95463(10) 0.0374(7) Uani 1 1 d . U . . .
F70 F -0.1273(2) -0.15200(18) 0.76526(10) 0.0392(7) Uani 1 1 d . U . . .
F72 F 0.30116(18) -0.0401(2) 0.62440(11) 0.0408(7) Uani 1 1 d . U . . .
F74 F 0.4621(2) 0.1500(2) 0.74604(11) 0.0416(7) Uani 1 1 d . U . . .
F76 F 0.5644(2) 0.20444(18) 0.82946(10) 0.0367(7) Uani 1 1 d . U . . .
F78 F 0.0561(2) 0.20441(18) 0.86349(11) 0.0449(8) Uani 1 1 d . U . . .
F80 F 0.05736(19) 0.0072(2) 0.84097(9) 0.0367(7) Uani 1 1 d . U . . .
F82 F -0.0051(2) -0.16071(18) 0.73317(10) 0.0411(8) Uani 1 1 d . U . . .
F84 F 0.5720(2) 0.1339(2) 0.97675(10) 0.0394(7) Uani 1 1 d . U . . .
F86 F 0.0372(2) 0.27907(18) 0.64567(12) 0.0427(7) Uani 1 1 d . U . . .
F88 F -0.0001(2) 0.45640(19) 0.65989(9) 0.0376(7) Uani 1 1 d . U . . .
F90 F 0.4766(2) -0.10307(19) 0.73893(10) 0.0419(8) Uani 1 1 d . U . . .
O14 O 0.0589(2) 0.5425(2) 0.78410(11) 0.0294(8) Uani 1 1 d . U . . .
F92 F 0.39174(18) 0.0321(2) 0.72948(10) 0.0392(7) Uani 1 1 d . U . . .
O16 O 0.08690(18) -0.03302(19) 0.65369(10) 0.0194(6) Uani 1 1 d . U . . .
O18 O -0.0470(2) 0.06817(18) 0.62654(10) 0.0209(6) Uani 1 1 d . U . . .
F94 F -0.2157(2) -0.0782(2) 0.67410(10) 0.0443(8) Uani 1 1 d . U . . .
F96 F 0.1116(2) -0.19419(19) 0.65385(11) 0.0429(8) Uani 1 1 d . U . . .
F98 F 0.6210(2) 0.1586(2) 0.71283(12) 0.0464(8) Uani 1 1 d . U . . .
F100 F -0.0723(2) 0.5135(2) 0.94835(10) 0.0396(7) Uani 1 1 d . U . . .
F102 F 0.7081(2) 0.3819(2) 0.55104(10) 0.0497(9) Uani 1 1 d . U . . .
F104 F 0.1321(2) 0.29760(19) 0.94184(10) 0.0427(8) Uani 1 1 d . U . . .
O19 O 0.42621(19) 0.05008(19) 0.84846(10) 0.0211(6) Uani 1 1 d . U . . .
F106 F 0.11267(19) -0.0439(2) 0.77304(10) 0.0452(8) Uani 1 1 d . U . . .
F108 F 0.23657(19) 0.0412(2) 0.67463(11) 0.0426(7) Uani 1 1 d . U . . .
F110 F -0.1184(3) 0.6350(2) 0.94653(10) 0.0475(8) Uani 1 1 d . U . . .
O5 O 0.0281(2) 0.41743(19) 0.85499(11) 0.0239(7) Uani 1 1 d . U . . .
F112 F 0.7795(2) 0.2161(2) 0.89846(13) 0.0464(8) Uani 1 1 d . U . . .
F114 F 0.1860(2) 0.06264(19) 0.57933(11) 0.0411(7) Uani 1 1 d . U . . .
F116 F -0.1106(2) -0.06128(19) 0.53482(10) 0.0409(8) Uani 1 1 d . U . . .
F118 F 0.7261(2) 0.1649(2) 0.82629(11) 0.0459(8) Uani 1 1 d . U . . .
F120 F 0.5984(2) -0.0935(2) 0.70576(11) 0.0447(8) Uani 1 1 d . U . . .
F122 F -0.2316(2) -0.0267(2) 0.60166(12) 0.0432(7) Uani 1 1 d . U . . .
F124 F -0.2674(2) 0.6221(2) 0.88569(12) 0.0477(9) Uani 1 1 d . U . . .
F126 F 0.4900(2) -0.0638(2) 0.66209(9) 0.0412(8) Uani 1 1 d . U . . .
F128 F 0.79763(19) 0.4309(2) 0.63887(10) 0.0448(8) Uani 1 1 d . U . . .
F130 F 0.2098(2) -0.18643(19) 0.59867(12) 0.0428(7) Uani 1 1 d . U . . .
F132 F -0.2338(2) 0.5906(2) 0.80897(11) 0.0455(8) Uani 1 1 d . U . . .
F134 F 0.2434(2) -0.0871(2) 0.69173(11) 0.0458(8) Uani 1 1 d . U . . .
O11 O 0.4209(2) 0.3977(2) 0.61921(12) 0.0319(8) Uani 1 1 d . U . . .
F136 F -0.0150(3) 0.4058(2) 0.73377(12) 0.0354(8) Uani 0.913(3) 1 d . U P A 1
F138 F 0.3152(2) -0.0691(2) 0.80910(10) 0.0431(8) Uani 1 1 d . U . . .
F140 F -0.2760(2) 0.4527(2) 0.86982(13) 0.0471(8) Uani 1 1 d . U . . .
F142 F 0.1879(2) 0.5799(2) 0.72649(12) 0.0450(9) Uani 0.913(3) 1 d . U P A 1
F144 F 0.0595(3) 0.4038(2) 0.95237(10) 0.0517(9) Uani 1 1 d . U . . .
F146 F 0.1612(3) 0.7396(2) 0.97779(11) 0.0519(9) Uani 1 1 d . U . . .
F148 F -0.1291(2) 0.2584(2) 0.66598(14) 0.0503(9) Uani 1 1 d . U . . .
F150 F 0.1100(3) 0.6821(2) 0.72447(13) 0.0448(10) Uani 0.913(3) 1 d . U P A 1
F152 F -0.2038(2) 0.5278(2) 0.95799(11) 0.0480(9) Uani 1 1 d . U . . .
F154 F 0.0852(2) 0.1644(2) 0.66693(12) 0.0454(8) Uani 1 1 d . U . . .
F156 F 0.1083(2) 0.4299(2) 0.70372(12) 0.0387(8) Uani 0.913(3) 1 d . U P A 1
F158 F -0.0594(3) 0.1863(2) 0.71604(10) 0.0501(9) Uani 1 1 d . U . . .
F160 F 0.7026(2) -0.2059(2) 0.84959(13) 0.0559(10) Uani 1 1 d . U . . .
O3 O -0.0730(2) 0.5513(2) 0.85157(12) 0.0269(7) Uani 1 1 d . U . . .
F162 F 0.5659(3) -0.0874(2) 0.95328(10) 0.0545(10) Uani 1 1 d . U . . .
F164 F 0.6400(2) -0.1932(2) 0.94444(11) 0.0521(9) Uani 1 1 d . U . . .
F166 F -0.0790(3) 0.2558(2) 0.56802(13) 0.0583(10) Uani 1 1 d . U . . .
F168 F -0.1841(2) 0.4315(2) 0.81282(11) 0.0498(9) Uani 1 1 d . U . . .
F170 F -0.0526(3) 0.6114(3) 0.67764(12) 0.0486(11) Uani 0.913(3) 1 d . U P A 1
F172 F 0.6778(2) -0.0923(2) 0.81574(14) 0.0594(11) Uani 1 1 d . U . . .
F174 F -0.0481(2) 0.6544(2) 0.75678(12) 0.0398(9) Uani 0.913(3) 1 d . U P A 1
F176 F -0.0597(3) 0.1319(2) 0.53768(10) 0.0530(10) Uani 1 1 d . U . . .
F178 F -0.1714(2) 0.1303(2) 0.67705(15) 0.0591(10) Uani 1 1 d . U . . .
F180 F 0.6858(2) -0.0722(2) 0.91787(14) 0.0559(9) Uani 1 1 d . U . . .
F181 F 0.1123(3) 0.5952(2) 0.65978(11) 0.0507(11) Uani 0.913(3) 1 d . U P A 1
F91 F 0.0794(2) 0.1932(2) 0.58855(12) 0.0476(8) Uani 1 1 d . U . . .
F23 F 0.3172(2) 0.6545(2) 0.65221(13) 0.0504(9) Uani 1 1 d . U . . .
F93 F 0.5997(11) 0.4109(7) 0.7855(6) 0.046(3) Uani 0.674(7) 1 d . U P B 1
F47 F 0.1830(3) 0.4222(2) 0.92114(16) 0.0623(10) Uani 1 1 d . U . . .
F95 F 0.2805(2) 0.7157(2) 0.90578(15) 0.0596(10) Uani 1 1 d . U . . .
F3 F 0.3791(4) 0.7631(3) 0.6200(2) 0.0401(14) Uani 0.722(8) 1 d . U P B 1
F97 F 0.5543(3) -0.2965(2) 0.87328(18) 0.0704(12) Uani 1 1 d . U . . .
F49 F -0.1091(2) 0.5343(2) 0.73433(11) 0.0402(8) Uani 0.913(3) 1 d . U P A 1
F99 F 0.2646(2) 0.5850(2) 0.88644(14) 0.0558(9) Uani 1 1 d . U . . .
F25 F 0.0692(3) 0.7074(2) 0.83293(13) 0.0563(10) Uani 1 1 d . U . . .
O13 O 0.4596(4) 0.4423(4) 0.71874(18) 0.0181(12) Uani 0.674(7) 1 d . U P B 1
F101 F 0.1826(2) 0.4171(2) 0.81940(16) 0.0693(13) Uani 1 1 d . U . . .
F51 F -0.0385(3) 0.2693(2) 0.82580(13) 0.0616(11) Uani 1 1 d . U . . .
O7 O 0.5828(2) 0.4669(3) 0.64640(13) 0.0403(9) Uani 1 1 d . U . . .
F103 F -0.1730(2) 0.1542(2) 0.57569(15) 0.0589(10) Uani 1 1 d . U . . .
F13 F 0.0738(3) 0.6311(3) 0.98072(13) 0.0636(11) Uani 1 1 d . U . . .
F105 F 0.6056(6) 0.6561(6) 0.6141(3) 0.0376(16) Uani 0.722(8) 1 d . U P B 1
F53 F 0.2043(3) 0.2975(3) 0.84795(17) 0.0720(14) Uani 1 1 d . U . . .
F107 F -0.0344(2) 0.2733(2) 0.90790(14) 0.0573(10) Uani 1 1 d . U . . .
O15 O 0.4499(3) 0.5714(3) 0.6532(2) 0.0238(12) Uani 0.722(8) 1 d . U P B 1
F27 F 0.2301(3) 0.6674(3) 0.83112(14) 0.0698(12) Uani 1 1 d . U . . .
F109 F 0.0230(2) 0.7345(2) 0.90635(16) 0.0633(10) Uani 1 1 d . U . . .
F55 F 0.6948(2) 0.2857(2) 0.63345(15) 0.0618(10) Uani 1 1 d . U . . .
F111 F 0.6057(3) -0.2067(3) 0.78950(12) 0.0753(14) Uani 1 1 d . U . . .
F7 F 0.5479(3) 0.7703(3) 0.6284(2) 0.0451(14) Uani 0.722(8) 1 d . U P B 1
F113 F 0.4845(3) 0.5625(3) 0.55460(16) 0.0376(12) Uani 0.722(8) 1 d . U P B 1
F57 F 0.4693(3) -0.2208(3) 0.91820(17) 0.0741(14) Uani 1 1 d . U . . .
F115 F 0.1130(4) 0.3050(3) 0.78591(12) 0.0825(16) Uani 1 1 d . U . . .
C1 C 0.6377(3) 0.1494(3) 0.89728(14) 0.0176(8) Uani 1 1 d . U . . .
F29 F 0.3631(3) 0.6101(4) 0.55878(16) 0.0435(13) Uani 0.722(8) 1 d . U P B 1
F117 F 0.4576(3) -0.2358(2) 0.83581(17) 0.0689(11) Uani 1 1 d . U . . .
F59 F 0.2034(3) 0.6158(3) 0.97837(14) 0.0709(12) Uani 1 1 d . U . . .
F119 F 0.2840(3) 0.4406(4) 0.6661(2) 0.0446(15) Uani 0.709(9) 1 d D U P C 1
F15 F 0.3406(5) 0.5275(5) 0.7614(3) 0.054(2) Uani 0.674(7) 1 d . U P B 1
F121 F 0.4094(3) 0.7321(3) 0.69576(18) 0.0474(14) Uani 0.722(8) 1 d . U P B 1
C4 C -0.1029(3) 0.0109(3) 0.80076(14) 0.0213(9) Uani 1 1 d . U . . .
C6 C 0.5728(3) -0.1472(3) 0.86946(15) 0.0205(9) Uani 1 1 d . U . . .
F61 F 0.3494(4) 0.3728(5) 0.7936(3) 0.0552(18) Uani 0.674(7) 1 d . U P B 1
C8 C 0.1389(3) 0.6514(3) 0.90170(16) 0.0214(9) Uani 1 1 d . U . . .
C10 C -0.1460(3) -0.1403(3) 0.60562(14) 0.0185(9) Uani 1 1 d . U . . .
F123 F 0.7020(3) 0.5119(3) 0.56471(17) 0.0526(15) Uani 0.709(5) 1 d . U P D 1
C12 C -0.1486(3) 0.5418(3) 0.87410(15) 0.0209(9) Uani 1 1 d . U . . .
F31 F 0.5910(4) 0.4336(5) 0.5463(2) 0.0511(17) Uani 0.709(5) 1 d . U P D 1
C14 C 0.3462(3) 0.3591(3) 0.60429(16) 0.0240(10) Uani 1 1 d D U . . .
F125 F 0.5657(5) 0.5211(5) 0.8346(2) 0.0483(17) Uani 0.674(7) 1 d . U P B 1
C16 C 0.0737(3) 0.3544(3) 0.86709(15) 0.0201(9) Uani 1 1 d . U . . .
C18 C 0.1497(3) -0.0592(3) 0.62497(15) 0.0199(9) Uani 1 1 d . U . . .
F63 F 0.4718(3) 0.6932(4) 0.54434(17) 0.0427(15) Uani 0.722(8) 1 d . U P B 1
C20 C -0.0498(3) 0.1521(3) 0.62779(15) 0.0196(9) Uani 1 1 d . U . . .
C22 C 0.5400(3) 0.0333(3) 0.73049(14) 0.0173(9) Uani 1 1 d . U . . .
C24 C -0.0345(3) -0.0281(3) 0.76810(14) 0.0207(9) Uani 1 1 d . U . . .
C26 C -0.1555(3) -0.2335(3) 0.61929(16) 0.0260(10) Uani 1 1 d . U . . .
C28 C 0.4612(3) 0.0792(3) 0.71899(16) 0.0276(10) Uani 1 1 d . U . . .
C30 C 0.0539(3) 0.0047(4) 0.78931(16) 0.0298(11) Uani 1 1 d . U . . .
F127 F 0.4548(4) 0.3861(4) 0.84676(16) 0.0512(16) Uani 0.674(7) 1 d . U P B 1
F2 F 0.4019(4) 0.2316(3) 0.6218(3) 0.0651(19) Uani 0.719(8) 1 d D U P C 1
C32 C 0.3505(3) 0.0413(3) 0.87122(14) 0.0192(9) Uani 1 1 d . U . . .
F129 F 0.5974(4) 0.5360(5) 0.7560(2) 0.0543(18) Uani 0.674(7) 1 d . U P B 1
C34 C -0.2033(4) 0.6104(3) 0.85463(18) 0.0342(12) Uani 1 1 d . U . . .
C36 C 0.4621(3) 0.4605(3) 0.77004(15) 0.0233(10) Uani 1 1 d . U . . .
F65 F 0.7353(3) 0.5408(3) 0.6645(2) 0.0499(13) Uani 0.709(5) 1 d . U P D 1
C38 C -0.1933(3) 0.4546(3) 0.86099(17) 0.0278(10) Uani 1 1 d . U . . .
C40 C 0.6186(3) 0.0772(3) 0.70508(16) 0.0297(11) Uani 1 1 d . U . . .
F131 F 0.5895(4) 0.3202(4) 0.6805(3) 0.0559(16) Uani 0.709(5) 1 d . U P D 1
C42 C 0.1024(3) 0.4901(3) 0.55054(17) 0.0280(10) Uani 1 1 d . U . . .
H42 H 0.108545 0.501097 0.586255 0.034 Uiso 1 1 calc R U . . .
F33 F 0.4606(4) 0.3146(3) 0.77521(19) 0.0482(16) Uani 0.674(7) 1 d . U P B 1
C44 C 0.2964(3) 0.1096(3) 0.85201(17) 0.0283(10) Uani 1 1 d . U . . .
C46 C 0.5551(3) 0.1266(3) 0.50551(17) 0.0270(10) Uani 1 1 d . U . . .
C48 C 0.5264(3) -0.0577(3) 0.70945(16) 0.0291(11) Uani 1 1 d . U . . .
C50 C 0.1382(3) -0.1550(3) 0.61324(18) 0.0292(11) Uani 1 1 d . U . . .
C52 C 0.7285(3) 0.1543(3) 0.87593(17) 0.0269(10) Uani 1 1 d . U . . .
F133 F 0.5682(4) 0.6867(5) 0.6877(2) 0.0517(15) Uani 0.722(8) 1 d . U P B 1
C54 C -0.0463(3) -0.1241(3) 0.77037(16) 0.0294(11) Uani 1 1 d . U . . .
C56 C -0.2233(3) -0.0976(3) 0.62483(17) 0.0297(11) Uani 1 1 d . U . . .
C58 C 0.0392(3) 0.5467(3) 0.73387(15) 0.0218(9) Uani 1 1 d D U . . .
C60 C 0.5905(3) 0.2221(3) 0.87684(16) 0.0259(10) Uani 1 1 d . U . . .
C62 C 0.3060(3) -0.0463(3) 0.85781(17) 0.0276(10) Uani 1 1 d . U . . .
C64 C 0.4603(3) 0.6435(3) 0.62910(16) 0.0231(10) Uani 1 1 d . U . . .
C66 C 0.6436(3) 0.1599(3) 0.95620(16) 0.0260(10) Uani 1 1 d . U . . .
C68 C 0.0332(4) 0.4583(4) 0.7075(2) 0.0278(15) Uani 0.913(3) 1 d . U P A 1
C70 C -0.1424(3) -0.1363(3) 0.54677(16) 0.0281(10) Uani 1 1 d . U . . .
C72 C 0.1247(3) 0.5542(3) 0.51772(17) 0.0256(10) Uani 1 1 d . U . . .
C74 C 0.1137(3) 0.5365(3) 0.46486(17) 0.0285(10) Uani 1 1 d . U . . .
H74 H 0.126744 0.579343 0.442032 0.034 Uiso 1 1 calc R U . . .
C76 C 0.1524(3) -0.0153(3) 0.57361(16) 0.0275(10) Uani 1 1 d . U . . .
C78 C -0.0093(3) 0.0961(3) 1.05639(16) 0.0292(11) Uani 1 1 d . U . . .
H78 H 0.002050 0.098446 1.092001 0.035 Uiso 1 1 calc R U . . .
F67 F 0.7270(3) 0.4307(5) 0.70610(15) 0.0514(15) Uani 0.709(5) 1 d . U P D 1
C80 C 0.0834(3) 0.4558(4) 0.44540(18) 0.0340(12) Uani 1 1 d . U . . .
H80 H 0.078066 0.444219 0.409699 0.041 Uiso 1 1 calc R U . . .
C82 C 0.6465(3) 0.4220(3) 0.63030(16) 0.0288(11) Uani 1 1 d . U . . .
F135 F 0.2658(3) 0.3254(4) 0.52807(16) 0.1035(17) Uani 1 1 d D U . . .
C84 C 0.1136(5) 0.6024(5) 0.7109(2) 0.0351(15) Uani 0.913(3) 1 d . U P A 1
C86 C 0.2337(3) -0.0362(3) 0.65458(18) 0.0316(11) Uani 1 1 d . U . . .
C88 C 0.3631(3) 0.0528(3) 0.92995(16) 0.0271(10) Uani 1 1 d . U . . .
C90 C 0.0555(3) 0.1224(3) 1.02324(17) 0.0270(10) Uani 1 1 d . U . . .
C92 C 0.0362(3) 0.1166(3) 0.97038(17) 0.0272(10) Uani 1 1 d . U . . .
H92 H 0.078806 0.132300 0.947081 0.033 Uiso 1 1 calc R U . . .
F17 F 0.2782(4) 0.2205(3) 0.6119(3) 0.075(2) Uani 0.719(8) 1 d D U P C 1
C94 C 0.5069(3) 0.1090(3) 0.54853(16) 0.0292(11) Uani 1 1 d . U . . .
H94 H 0.531751 0.120208 0.581477 0.035 Uiso 1 1 calc R U . . .
F69 F 0.4541(4) 0.6077(3) 0.77313(17) 0.0519(16) Uani 0.674(7) 1 d . U P B 1
C96 C 0.1558(4) 0.6393(3) 0.53882(19) 0.0342(11) Uani 1 1 d . U . . .
H96A H 0.216979 0.642084 0.544335 0.051 Uiso 1 1 calc R U . . .
H96B H 0.128636 0.650841 0.571231 0.051 Uiso 1 1 calc R U . . .
H96C H 0.142127 0.680925 0.514725 0.051 Uiso 1 1 calc R U . . .
C98 C -0.1367(4) 0.5548(3) 0.93265(18) 0.0331(12) Uani 1 1 d . U . . .
C100 C 0.6425(4) -0.1633(4) 0.8305(2) 0.0432(14) Uani 1 1 d . U . . .
F139 F 0.4013(4) 0.5409(4) 0.83537(18) 0.0504(17) Uani 0.674(7) 1 d . U P B 1
C102 C -0.1038(4) 0.1827(3) 0.6727(2) 0.0386(13) Uani 1 1 d . U . . .
C104 C 0.0395(3) 0.1977(3) 0.63259(18) 0.0308(11) Uani 1 1 d . U . . .
C106 C -0.0434(4) 0.5880(4) 0.72583(19) 0.0329(13) Uani 0.913(3) 1 d . U P A 1
C108 C 0.4225(3) 0.0749(3) 0.54379(18) 0.0312(11) Uani 1 1 d . U . . .
H108 H 0.390679 0.064202 0.573269 0.037 Uiso 1 1 calc R U . . .
C110 C -0.0903(3) 0.0666(3) 1.03761(19) 0.0319(11) Uani 1 1 d . U . . .
H110 H -0.132869 0.049275 1.060515 0.038 Uiso 1 1 calc R U . . .
C112 C 0.5168(3) 0.1067(3) 0.45702(16) 0.0289(11) Uani 1 1 d . U . . .
H112 H 0.548510 0.116211 0.427346 0.035 Uiso 1 1 calc R U . . .
C114 C -0.0443(3) 0.0884(3) 0.95197(17) 0.0304(11) Uani 1 1 d . U . . .
H114 H -0.056361 0.086387 0.916451 0.036 Uiso 1 1 calc R U . . .
C116 C 0.4335(3) 0.0734(3) 0.45216(18) 0.0330(11) Uani 1 1 d . U . . .
H116 H 0.408834 0.061691 0.419194 0.040 Uiso 1 1 calc R U . . .
F35 F 0.5763(3) 0.2953(3) 0.5998(2) 0.0574(16) Uani 0.709(5) 1 d . U P D 1
F141 F 0.3936(4) 0.2736(4) 0.5350(2) 0.0590(18) Uani 0.699(8) 1 d D U P C 1
C29 C 0.0956(4) 0.7239(3) 0.8781(2) 0.0394(13) Uani 1 1 d . U . . .
C59 C 0.1111(4) 0.3690(4) 0.92210(19) 0.0396(13) Uani 1 1 d . U . . .
C61 C 0.0614(3) 0.3934(3) 0.47861(19) 0.0337(11) Uani 1 1 d . U . . .
H61 H 0.039656 0.339596 0.465708 0.040 Uiso 1 1 calc R U . . .
C31 C 0.7290(10) 0.4592(10) 0.6603(4) 0.033(2) Uani 0.709(5) 1 d . U P D 1
C63 C 0.3856(3) 0.0569(3) 0.49487(19) 0.0337(11) Uani 1 1 d . U . . .
H63 H 0.328921 0.033751 0.491113 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6164(4) -0.1246(4) 0.92254(19) 0.0397(13) Uani 1 1 d . U . . .
C65 C 0.0715(3) 0.4106(3) 0.53173(19) 0.0316(11) Uani 1 1 d . U . . .
H65 H 0.057281 0.368122 0.554578 0.038 Uiso 1 1 calc R U . . .
C33 C 0.6447(3) 0.1619(4) 0.5109(2) 0.0397(12) Uani 1 1 d . U . . .
H33A H 0.669282 0.144526 0.542604 0.060 Uiso 1 1 calc R U . . .
H33B H 0.646993 0.222976 0.511513 0.060 Uiso 1 1 calc R U . . .
H33C H 0.676594 0.141523 0.482012 0.060 Uiso 1 1 calc R U . . .
C67 C 0.3899(8) 0.6986(6) 0.6472(4) 0.031(2) Uani 0.722(8) 1 d . U P B 1
C17 C -0.1077(3) 0.0628(3) 0.9858(2) 0.0348(12) Uani 1 1 d . U . . .
H17 H -0.162340 0.043046 0.973152 0.042 Uiso 1 1 calc R U . . .
C69 C -0.0916(4) 0.1727(3) 0.5772(2) 0.0358(12) Uani 1 1 d . U . . .
C35 C 0.1417(4) 0.1517(4) 1.0431(2) 0.0484(15) Uani 1 1 d . U . . .
H35A H 0.153054 0.124231 1.074610 0.073 Uiso 1 1 calc R U . . .
H35B H 0.145240 0.212279 1.050122 0.073 Uiso 1 1 calc R U . . .
H35C H 0.183299 0.137996 1.017789 0.073 Uiso 1 1 calc R U . . .
C71 C 0.2303(4) 0.6541(4) 0.8812(2) 0.0472(15) Uani 1 1 d . U . . .
C9 C 0.5836(8) 0.4456(9) 0.9499(4) 0.035(3) Uani 0.604(9) 1 d . U P E 1
H9 H 0.576008 0.422852 0.915944 0.042 Uiso 0.604(9) 1 calc R U P E 1
C73 C 0.1411(5) 0.6631(4) 0.9596(2) 0.0487(15) Uani 1 1 d . U . . .
C37 C 0.5465(7) 0.6888(7) 0.6382(4) 0.036(3) Uani 0.722(8) 1 d . U P B 1
C75 C 0.6278(8) 0.3309(8) 0.6363(4) 0.046(2) Uani 0.709(5) 1 d . U P D 1
C19 C 0.0117(4) 0.2741(4) 0.8653(2) 0.0452(14) Uani 1 1 d . U . . .
C77 C 0.1445(4) 0.3430(4) 0.8294(2) 0.0501(16) Uani 1 1 d . U . . .
C39 C 0.4327(6) 0.3813(6) 0.7958(4) 0.035(2) Uani 0.674(7) 1 d . U P B 1
C79 C 0.5124(5) -0.2254(4) 0.8742(3) 0.0519(16) Uani 1 1 d . U . . .
C5 C 0.3456(7) 0.2702(6) 0.6293(3) 0.053(2) Uani 0.719(8) 1 d D U P C 1
F71 F 0.3122(6) 0.2880(5) 0.6775(2) 0.106(3) Uani 0.719(8) 1 d D U P C 1
C81 C 0.6621(6) 0.4397(7) 0.5721(3) 0.037(2) Uani 0.709(5) 1 d . U P D 1
C41 C 0.4440(5) 0.6283(6) 0.5712(3) 0.0308(17) Uani 0.722(8) 1 d . U P B 1
F143 F 0.2766(5) 0.4752(4) 0.5832(3) 0.087(2) Uani 0.709(9) 1 d D U P C 1
C83 C 0.2742(6) 0.4044(7) 0.6244(4) 0.046(2) Uani 0.709(9) 1 d . U P C 1
C21 C 0.6093(5) 0.5302(6) 0.9586(3) 0.034(2) Uani 0.604(9) 1 d . U P E 1
H21 H 0.617999 0.563925 0.930254 0.041 Uiso 0.604(9) 1 calc R U P E 1
C85 C 0.6077(5) 0.5131(5) 1.0497(3) 0.0227(18) Uani 0.604(9) 1 d . U P E 1
H85 H 0.616257 0.534687 1.083864 0.027 Uiso 0.604(9) 1 calc R U P E 1
C43 C 0.5807(8) 0.4284(6) 1.0405(4) 0.029(2) Uani 0.604(9) 1 d . U P E 1
H43 H 0.570184 0.394149 1.068398 0.035 Uiso 0.604(9) 1 calc R U P E 1
C87 C 0.5690(7) 0.3937(7) 0.9907(4) 0.041(2) Uani 0.604(9) 1 d . U P E 1
H87 H 0.551563 0.336196 0.984675 0.049 Uiso 0.604(9) 1 calc R U P E 1
C11 C 0.6229(5) 0.5681(5) 1.0089(3) 0.028(2) Uani 0.604(9) 1 d . U P E 1
C89 C 0.4151(6) 0.5357(7) 0.7842(3) 0.035(2) Uani 0.674(7) 1 d . U P B 1
C45 C 0.3421(8) 0.3418(7) 0.5462(4) 0.064(3) Uani 0.699(8) 1 d D U P C 1
C91 C 0.6467(6) 0.6560(5) 1.0258(4) 0.075(2) Uani 1 1 d . U . . .
H91A H 0.708029 0.667236 1.024387 0.112 Uiso 0.604(9) 1 calc R U P E 1
H91B H 0.628600 0.665958 1.060779 0.112 Uiso 0.604(9) 1 calc R U P E 1
H91C H 0.619425 0.692894 1.003394 0.112 Uiso 0.604(9) 1 calc R U P E 1
H91D H 0.675025 0.622494 1.049888 0.112 Uiso 0.396(9) 1 calc R U P E 2
H91E H 0.648930 0.713954 1.039235 0.112 Uiso 0.396(9) 1 calc R U P E 2
H91F H 0.675169 0.653625 0.993116 0.112 Uiso 0.396(9) 1 calc R U P E 2
F9 F 0.6017(13) 0.4734(9) 0.5584(6) 0.054(5) Uani 0.291(5) 1 d . U P D 2
F145 F 0.5752(7) 0.3397(7) 0.5611(3) 0.039(3) Uani 0.291(5) 1 d . U P D 2
F73 F 0.7370(8) 0.5303(8) 0.6181(5) 0.055(3) Uani 0.291(5) 1 d . U P D 2
F147 F 0.6764(9) 0.3299(10) 0.7019(4) 0.063(4) Uani 0.291(5) 1 d . U P D 2
F37 F 0.7274(7) 0.4923(10) 0.6956(5) 0.046(3) Uani 0.291(5) 1 d . U P D 2
F149 F 0.5684(8) 0.2856(9) 0.6545(5) 0.045(3) Uani 0.291(5) 1 d . U P D 2
C23 C 0.726(3) 0.464(3) 0.6489(13) 0.038(4) Uani 0.291(5) 1 d . U P D 2
C93 C 0.641(2) 0.323(2) 0.6521(11) 0.045(4) Uani 0.291(5) 1 d . U P D 2
C47 C 0.6352(14) 0.4035(14) 0.5732(7) 0.028(5) Uani 0.291(5) 1 d . U P D 2
F75 F 0.599(2) 0.4359(14) 0.7802(12) 0.038(5) Uani 0.326(7) 1 d . U P B 2
F151 F 0.3179(8) 0.5080(9) 0.7775(5) 0.032(3) Uani 0.326(7) 1 d . U P B 2
F19 F 0.3457(8) 0.3471(7) 0.7688(5) 0.038(3) Uani 0.326(7) 1 d . U P B 2
F153 F 0.5456(8) 0.4825(9) 0.8428(4) 0.034(3) Uani 0.326(7) 1 d . U P B 2
F77 F 0.4539(7) 0.3365(7) 0.8196(4) 0.049(3) Uani 0.326(7) 1 d . U P B 2
F155 F 0.5749(8) 0.5541(10) 0.7775(5) 0.050(3) Uani 0.326(7) 1 d . U P B 2
F39 F 0.4667(8) 0.3221(7) 0.7369(4) 0.051(3) Uani 0.326(7) 1 d . U P B 2
F157 F 0.4219(6) 0.5850(7) 0.8132(4) 0.037(3) Uani 0.326(7) 1 d . U P B 2
F79 F 0.3757(5) 0.4727(6) 0.8473(3) 0.029(2) Uani 0.326(7) 1 d . U P B 2
C3 C 0.5539(4) 0.4822(4) 0.78853(19) 0.0422(14) Uani 1 1 d . U . . .
C97 C 0.4276(14) 0.3608(15) 0.7729(8) 0.035(5) Uani 0.326(7) 1 d . U P B 2
C49 C 0.3917(11) 0.5086(11) 0.8020(8) 0.025(4) Uani 0.326(7) 1 d . U P B 2
O2 O 0.4479(7) 0.4818(9) 0.7226(4) 0.019(3) Uani 0.326(7) 1 d . U P B 2
F159 F 0.2716(7) 0.3694(9) 0.6852(4) 0.051(3) Uani 0.291(9) 1 d . U P C 2
F41 F 0.2768(8) 0.4761(8) 0.6420(7) 0.049(3) Uani 0.291(9) 1 d . U P C 2
C25 C 0.2672(11) 0.3764(11) 0.6408(6) 0.019(3) Uani 0.291(9) 1 d D U P C 2
F165 F 0.3939(14) 0.7666(12) 0.6461(8) 0.065(5) Uani 0.278(8) 1 d D U P B 2
F83 F 0.602(2) 0.650(2) 0.5948(9) 0.062(7) Uani 0.278(8) 1 d . U P B 2
F167 F 0.5607(10) 0.7582(9) 0.6611(7) 0.057(4) Uani 0.278(8) 1 d . U P B 2
F21 F 0.4943(9) 0.6115(11) 0.5423(5) 0.053(4) Uani 0.278(8) 1 d D U P B 2
F169 F 0.3693(12) 0.6617(14) 0.5639(8) 0.088(6) Uani 0.278(8) 1 d D U P B 2
F85 F 0.4226(16) 0.6855(15) 0.7083(6) 0.099(6) Uani 0.278(8) 1 d D U P B 2
F171 F 0.5001(13) 0.7408(11) 0.5663(7) 0.076(5) Uani 0.278(8) 1 d D U P B 2
F43 F 0.5777(11) 0.6363(14) 0.6894(6) 0.067(5) Uani 0.278(8) 1 d . U P B 2
C103 C 0.391(3) 0.6890(18) 0.6600(10) 0.035(6) Uani 0.278(8) 1 d D U P B 2
C13 C 0.548(3) 0.682(2) 0.6546(15) 0.043(6) Uani 0.278(8) 1 d . U P B 2
C105 C 0.4542(16) 0.6671(17) 0.5706(15) 0.082(10) Uani 0.278(8) 1 d D U P B 2
C53 C 0.5431(11) 0.4153(9) 1.0522(5) 0.028(3) Uani 0.396(9) 1 d . U P E 2
H53 H 0.555468 0.421702 1.087638 0.034 Uiso 0.396(9) 1 calc R U P E 2
C107 C 0.6056(10) 0.4340(9) 1.0174(6) 0.028(3) Uani 0.396(9) 1 d . U P E 2
H107 H 0.660978 0.452977 1.028946 0.034 Uiso 0.396(9) 1 calc R U P E 2
C27 C 0.5038(8) 0.3977(8) 0.9463(4) 0.029(3) Uani 0.396(9) 1 d . U P E 2
H27 H 0.491104 0.393568 0.910791 0.034 Uiso 0.396(9) 1 calc R U P E 2
C109 C 0.5860(11) 0.4245(10) 0.9640(8) 0.022(4) Uani 0.396(9) 1 d . U P E 2
H109 H 0.628994 0.436369 0.940284 0.027 Uiso 0.396(9) 1 calc R U P E 2
C55 C 0.4603(8) 0.3863(7) 1.0342(4) 0.024(3) Uani 0.396(9) 1 d . U P E 2
H55 H 0.417820 0.373116 1.057982 0.029 Uiso 0.396(9) 1 calc R U P E 2
C111 C 0.4403(8) 0.3769(7) 0.9814(4) 0.023(3) Uani 0.396(9) 1 d . U P E 2
O17 O 0.4533(9) 0.5577(8) 0.6295(6) 0.022(3) Uani 0.278(8) 1 d . U P B 2
F173 F -0.065(3) 0.419(2) 0.7250(11) 0.027(6) Uani 0.087(3) 1 d . U P A 2
F87 F 0.1720(19) 0.533(2) 0.7617(10) 0.028(6) Uani 0.087(3) 1 d . U P A 2
F175 F 0.143(3) 0.647(3) 0.7299(14) 0.035(6) Uani 0.087(3) 1 d . U P A 2
F11 F 0.068(2) 0.405(2) 0.7235(12) 0.030(6) Uani 0.087(3) 1 d . U P A 2
F177 F 0.0146(16) 0.6142(15) 0.6535(8) 0.012(5) Uani 0.087(3) 1 d . U P A 2
F89 F -0.0194(17) 0.6750(16) 0.7255(9) 0.013(5) Uani 0.087(3) 1 d . U P A 2
F179 F 0.155(2) 0.542(2) 0.6799(11) 0.032(5) Uani 0.087(3) 1 d . U P A 2
C113 C 0.017(5) 0.468(2) 0.714(3) 0.030(4) Uani 0.087(3) 1 d D U P A 2
C57 C 0.131(4) 0.584(4) 0.722(3) 0.033(4) Uani 0.087(3) 1 d D U P A 2
C115 C -0.020(3) 0.612(3) 0.695(2) 0.013(8) Uani 0.087(3) 1 d D U P A 2
F45 F -0.0939(19) 0.572(2) 0.6901(11) 0.022(6) Uani 0.087(3) 1 d . U P A 2
F81 F 0.3864(4) 0.4147(4) 0.52493(19) 0.068(2) Uani 0.699(8) 1 d D U P C 1
F137 F 0.388081 0.347569 0.524120 0.069(4) Uani 0.301(8) 1 d D U P C 2
C45A C 0.333760 0.385341 0.552520 0.084(5) Uani 0.301(8) 1 d D U P C 2
F81A F 0.309489 0.466740 0.544950 0.127(6) Uani 0.301(8) 1 d D U P C 2
F2A F 0.3927(12) 0.2362(12) 0.5844(8) 0.089(5) Uani 0.281(8) 1 d D U P C 2
F17A F 0.2757(9) 0.2335(8) 0.5732(6) 0.056(4) Uani 0.281(8) 1 d D U P C 2
C5A C 0.342830 0.262170 0.609080 0.080(5) Uani 0.281(8) 1 d D U P C 2
F71A F 0.3839(11) 0.2665(10) 0.6645(5) 0.071(4) Uani 0.281(8) 1 d 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
Fe1 C78 2.107(5) 2_557 ?
Fe1 C78 2.107(5) . ?
Fe1 C90 2.148(5) . ?
Fe1 C90 2.148(5) 2_557 ?
Fe1 C92 2.111(4) 2_557 ?
Fe1 C92 2.111(4) . ?
Fe1 C110 2.098(5) . ?
Fe1 C110 2.098(5) 2_557 ?
Fe1 C114 2.107(4) 2_557 ?
Fe1 C114 2.107(4) . ?
Fe1 C17 2.101(5) . ?
Fe1 C17 2.101(5) 2_557 ?
Fe4 C9 2.104(12) . ?
Fe4 C9 2.104(12) 2_667 ?
Fe4 C21 2.106(7) 2_667 ?
Fe4 C21 2.106(7) . ?
Fe4 C43 2.107(9) 2_667 ?
Fe4 C43 2.107(9) . ?
Fe4 C87 2.117(9) 2_667 ?
Fe4 C87 2.117(9) . ?
Fe4 C107 2.118(13) 2_667 ?
Fe4 C107 2.118(14) . ?
Fe4 C109 2.113(16) 2_667 ?
Fe4 C109 2.113(16) . ?
Fe2 C42 2.109(5) . ?
Fe2 C42 2.109(5) 2_566 ?
Fe2 C72 2.137(5) 2_566 ?
Fe2 C72 2.137(5) . ?
Fe2 C74 2.103(4) 2_566 ?
Fe2 C74 2.103(4) . ?
Fe2 C80 2.112(4) 2_566 ?
Fe2 C80 2.112(4) . ?
Fe2 C61 2.103(5) . ?
Fe2 C61 2.103(5) 2_566 ?
Fe2 C65 2.104(5) . ?
Fe2 C65 2.104(5) 2_566 ?
Fe3 C46 2.149(5) . ?
Fe3 C46 2.149(5) 2_656 ?
Fe3 C94 2.113(5) 2_656 ?
Fe3 C94 2.113(5) . ?
Fe3 C108 2.114(5) . ?
Fe3 C108 2.114(5) 2_656 ?
Fe3 C112 2.106(4) . ?
Fe3 C112 2.106(4) 2_656 ?
Fe3 C116 2.101(5) 2_656 ?
Fe3 C116 2.101(5) . ?
Fe3 C63 2.111(5) 2_656 ?
Fe3 C63 2.111(5) . ?
Al1 O4 1.722(3) . ?
Al1 O10 1.726(3) . ?
Al1 O16 1.732(3) . ?
Al1 O18 1.724(3) . ?
Al4 O1 1.723(3) . ?
Al4 O6 1.730(3) . ?
Al4 O8 1.731(3) . ?
Al4 O19 1.726(3) . ?
Al2 O12 1.738(3) . ?
Al2 O14 1.713(3) . ?
Al2 O5 1.724(3) . ?
Al2 O3 1.714(3) . ?
Al3 O11 1.721(4) . ?
Al3 O13 1.698(5) . ?
Al3 O7 1.714(4) . ?
Al3 O15 1.719(5) . ?
Al3 O2 1.766(10) . ?
Al3 O17 1.692(13) . ?
O1 C22 1.355(5) . ?
F1 C4 1.362(4) . ?
F4 C4 1.311(5) . ?
F6 C4 1.329(6) . ?
F8 C60 1.329(6) . ?
F10 C26 1.341(6) . ?
F12 C76 1.319(6) . ?
F14 C29 1.314(6) . ?
F16 C88 1.310(6) . ?
F18 C88 1.335(6) . ?
F20 C62 1.329(6) . ?
F22 C50 1.347(6) . ?
O4 C24 1.359(5) . ?
F24 C70 1.341(6) . ?
F26 C60 1.339(6) . ?
F28 C66 1.342(6) . ?
F30 C83 1.340(10) . ?
F30 C25 1.265(18) . ?
F32 C70 1.330(6) . ?
F34 C26 1.345(6) . ?
F36 C40 1.306(6) . ?
F38 C30 1.319(6) . ?
O6 C1 1.346(5) . ?
F40 C56 1.343(6) . ?
F42 C62 1.351(6) . ?
F44 C40 1.354(5) . ?
F46 C44 1.326(6) . ?
F48 C28 1.351(5) . ?
O8 C6 1.347(5) . ?
F50 C44 1.345(5) . ?
O10 C10 1.345(5) . ?
F52 C52 1.329(6) . ?
F54 C38 1.329(6) . ?
F56 C54 1.343(5) . ?
F58 C26 1.313(5) . ?
F60 C44 1.324(6) . ?
F62 C66 1.328(6) . ?
O12 C8 1.356(6) . ?
F64 C34 1.334(6) . ?
F66 C76 1.346(5) . ?
F68 C88 1.363(5) . ?
F70 C54 1.333(6) . ?
F72 C86 1.352(6) . ?
F74 C28 1.312(6) . ?
F76 C60 1.317(5) . ?
F78 C19 1.375(7) . ?
F80 C30 1.359(5) . ?
F82 C54 1.330(5) . ?
F84 C66 1.317(6) . ?
F86 C104 1.343(6) . ?
F88 C68 1.350(8) . ?
F88 C113 1.44(8) . ?
F90 C48 1.322(5) . ?
O14 C58 1.360(5) . ?
F92 C28 1.330(6) . ?
O16 C18 1.348(5) . ?
O18 C20 1.356(5) . ?
F94 C56 1.320(6) . ?
F96 C50 1.327(5) . ?
F98 C40 1.314(6) . ?
F100 C98 1.339(6) . ?
F102 C81 1.337(10) . ?
F102 C47 1.37(2) . ?
F104 C59 1.350(6) . ?
O19 C32 1.356(5) . ?
F106 C30 1.332(6) . ?
F108 C86 1.326(6) . ?
F110 C98 1.333(6) . ?
O5 C16 1.344(5) . ?
F112 C52 1.339(6) . ?
F114 C76 1.324(6) . ?
F116 C70 1.326(6) . ?
F118 C52 1.327(5) . ?
F120 C48 1.328(6) . ?
F122 C56 1.336(6) . ?
F124 C34 1.339(6) . ?
F126 C48 1.361(6) . ?
F128 C31 1.341(16) . ?
F128 C23 1.33(5) . ?
F130 C50 1.341(6) . ?
F132 C34 1.303(6) . ?
F134 C86 1.323(6) . ?
O11 C14 1.339(6) . ?
F136 C68 1.323(7) . ?
F138 C62 1.331(5) . ?
F140 C38 1.340(6) . ?
F142 C84 1.330(9) . ?
F144 C59 1.296(7) . ?
F146 C73 1.313(7) . ?
F148 C102 1.335(6) . ?
F150 C84 1.321(9) . ?
F152 C98 1.325(6) . ?
F154 C104 1.313(6) . ?
F156 C68 1.319(7) . ?
F158 C102 1.327(7) . ?
F160 C100 1.329(7) . ?
O3 C12 1.353(5) . ?
F162 C2 1.310(6) . ?
F164 C2 1.350(6) . ?
F166 C69 1.371(6) . ?
F168 C38 1.318(6) . ?
F170 C106 1.351(6) . ?
F172 C100 1.312(7) . ?
F174 C106 1.319(7) . ?
F176 C69 1.334(7) . ?
F178 C102 1.322(7) . ?
F180 C2 1.345(7) . ?
F181 C84 1.344(7) . ?
F91 C104 1.334(6) . ?
F23 C67 1.320(12) . ?
F23 C103 1.27(4) . ?
F93 C3 1.409(13) . ?
F47 C59 1.375(7) . ?
F95 C71 1.352(8) . ?
F3 C67 1.311(11) . ?
F97 C79 1.372(7) . ?
F49 C106 1.331(7) . ?
F99 C71 1.293(8) . ?
F25 C29 1.263(7) . ?
O13 C36 1.367(7) . ?
F101 C77 1.335(7) . ?
F51 C19 1.295(7) . ?
O7 C82 1.357(6) . ?
F103 C69 1.306(7) . ?
F13 C73 1.297(7) . ?
F105 C37 1.280(15) . ?
F53 C77 1.347(7) . ?
F107 C19 1.352(7) . ?
O15 C64 1.351(6) . ?
F27 C71 1.346(7) . ?
F109 C29 1.404(7) . ?
F55 C75 1.342(12) . ?
F55 C93 1.18(3) . ?
F111 C100 1.352(8) . ?
F7 C37 1.350(12) . ?
F113 C41 1.344(10) . ?
F57 C79 1.359(8) . ?
F115 C77 1.340(9) . ?
C1 C52 1.558(6) . ?
C1 C60 1.558(6) . ?
C1 C66 1.553(6) . ?
F29 C41 1.330(9) . ?
F117 C79 1.318(8) . ?
F59 C73 1.399(9) . ?
F119 C83 1.218(11) . ?
F15 C89 1.314(12) . ?
F121 C67 1.382(12) . ?
C4 C24 1.554(6) . ?
C6 C100 1.556(7) . ?
C6 C2 1.563(7) . ?
C6 C79 1.533(8) . ?
F61 C39 1.323(12) . ?
C8 C29 1.555(7) . ?
C8 C71 1.560(8) . ?
C8 C73 1.525(7) . ?
C10 C26 1.556(6) . ?
C10 C56 1.541(7) . ?
C10 C70 1.556(6) . ?
F123 C81 1.304(13) . ?
C12 C34 1.564(7) . ?
C12 C38 1.541(7) . ?
C12 C98 1.551(6) . ?
F31 C81 1.304(11) . ?
C14 C5 1.606(10) . ?
C14 C83 1.500(11) . ?
C14 C45 1.539(10) . ?
C14 C25 1.631(16) . ?
C14 C45A 1.462(4) . ?
C14 C5A 1.570(5) . ?
F125 C3 1.339(9) . ?
C16 C59 1.556(7) . ?
C16 C19 1.560(7) . ?
C16 C77 1.532(7) . ?
C18 C50 1.554(7) . ?
C18 C76 1.557(6) . ?
C18 C86 1.545(7) . ?
F63 C41 1.341(9) . ?
C20 C102 1.558(6) . ?
C20 C104 1.546(7) . ?
C20 C69 1.542(6) . ?
C22 C28 1.543(6) . ?
C22 C40 1.564(6) . ?
C22 C48 1.538(7) . ?
C24 C30 1.548(7) . ?
C24 C54 1.546(7) . ?
F127 C39 1.377(12) . ?
F2 C5 1.147(11) . ?
C32 C44 1.552(6) . ?
C32 C62 1.546(7) . ?
C32 C88 1.555(6) . ?
F129 C3 1.400(9) . ?
C36 C39 1.519(10) . ?
C36 C89 1.511(10) . ?
C36 C3 1.540(8) . ?
C36 C97 1.66(2) . ?
C36 C49 1.637(18) . ?
C36 O2 1.333(12) . ?
F65 C31 1.309(17) . ?
F131 C75 1.335(12) . ?
C42 H42 0.9500 . ?
C42 C72 1.407(6) . ?
C42 C65 1.396(8) . ?
F33 C39 1.295(12) . ?
C46 C94 1.407(6) . ?
C46 C112 1.415(7) . ?
C46 C33 1.494(7) . ?
F133 C37 1.345(11) . ?
C58 C68 1.548(7) . ?
C58 C84 1.575(8) . ?
C58 C106 1.540(7) . ?
C58 C113 1.36(3) . ?
C58 C57 1.57(6) . ?
C58 C115 1.81(5) . ?
C64 C67 1.554(14) . ?
C64 C37 1.510(13) . ?
C64 C41 1.547(9) . ?
C64 C103 1.59(4) . ?
C64 C13 1.61(4) . ?
C64 C105 1.61(4) . ?
C64 O17 1.378(14) . ?
C72 C74 1.411(7) . ?
C72 C96 1.496(7) . ?
C74 H74 0.9500 . ?
C74 C80 1.417(8) . ?
C78 H78 0.9500 . ?
C78 C90 1.415(7) . ?
C78 C110 1.410(8) . ?
F67 C31 1.313(12) . ?
C80 H80 0.9500 . ?
C80 C61 1.392(8) . ?
C82 C31 1.579(16) . ?
C82 C75 1.490(13) . ?
C82 C81 1.593(9) . ?
C82 C23 1.44(5) . ?
C82 C93 1.72(3) . ?
C82 C47 1.52(2) . ?
F135 C45 1.301(13) . ?
F135 C45A 1.503(5) . ?
C90 C92 1.417(7) . ?
C90 C35 1.492(8) . ?
C92 H92 0.9500 . ?
C92 C114 1.394(8) . ?
F17 C5 1.345(11) . ?
C94 H94 0.9500 . ?
C94 C108 1.410(8) . ?
F69 C89 1.318(13) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
F139 C89 1.370(10) . ?
C108 H108 0.9500 . ?
C108 C63 1.413(8) . ?
C110 H110 0.9500 . ?
C110 C17 1.384(8) . ?
C112 H112 0.9500 . ?
C112 C116 1.391(8) . ?
C114 H114 0.9500 . ?
C114 C17 1.410(7) . ?
C116 H116 0.9500 . ?
C116 C63 1.394(7) . ?
F35 C75 1.330(14) . ?
F141 C45 1.447(13) . ?
C61 H61 0.9500 . ?
C61 C65 1.416(7) . ?
C63 H63 0.9500 . ?
C65 H65 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C17 H17 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C21 1.397(17) . ?
C9 C87 1.405(15) . ?
C5 F71 1.409(11) . ?
F143 C83 1.612(14) . ?
C21 H21 0.9500 . ?
C21 C11 1.436(12) . ?
C85 H85 0.9500 . ?
C85 C43 1.404(14) . ?
C85 C11 1.437(10) . ?
C43 H43 0.9500 . ?
C43 C87 1.403(15) . ?
C87 H87 0.9500 . ?
C11 C91 1.479(12) . ?
C45 F81 1.460(12) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 H91D 0.9800 . ?
C91 H91E 0.9800 . ?
C91 H91F 0.9800 . ?
C91 C111 1.448(15) 2_667 ?
F9 C47 1.36(3) . ?
F145 C47 1.36(3) . ?
F73 C23 1.37(4) . ?
F147 C93 1.41(3) . ?
F37 C23 1.29(4) . ?
F149 C93 1.27(4) . ?
F75 C3 1.09(3) . ?
F151 C49 1.33(2) . ?
F19 C97 1.31(2) . ?
F153 C3 1.438(12) . ?
F77 C97 1.38(2) . ?
F155 C3 1.229(15) . ?
F39 C97 1.31(3) . ?
F157 C49 1.30(2) . ?
F79 C49 1.37(2) . ?
F159 C25 1.182(19) . ?
F41 C25 1.60(2) . ?
F165 C103 1.32(2) . ?
F83 C13 1.87(5) . ?
F167 C13 1.22(4) . ?
F21 C105 1.34(2) . ?
F169 C105 1.36(2) . ?
F85 C103 1.36(2) . ?
F171 C105 1.35(2) . ?
F43 C13 1.31(4) . ?
C53 H53 0.9500 . ?
C53 C107 1.39(2) . ?
C53 C55 1.43(2) . ?
C107 H107 0.9500 . ?
C107 C109 1.43(3) . ?
C27 H27 0.9500 . ?
C27 C109 1.41(2) . ?
C27 C111 1.414(16) . ?
C109 H109 0.9500 . ?
C55 H55 0.9500 . ?
C55 C111 1.418(16) . ?
F173 C113 1.51(8) . ?
F87 C57 1.53(7) . ?
F175 C57 1.03(8) . ?
F11 C113 1.40(8) . ?
F177 C115 1.23(6) . ?
F89 C115 1.27(6) . ?
F179 C57 1.34(9) . ?
C115 F45 1.30(6) . ?
F137 C45A 1.32033(2) . ?
C45A F81A 1.41992(4) . ?
F2A C5A 1.129(16) . ?
F17A C5A 1.445(12) . ?
C5A F71A 1.584(14) . ?

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
C78 Fe1 C78 180.0(2) 2_557 . ?
C78 Fe1 C90 38.83(19) 2_557 2_557 ?
C78 Fe1 C90 141.17(19) . 2_557 ?
C78 Fe1 C90 38.82(19) . . ?
C78 Fe1 C90 141.18(19) 2_557 . ?
C78 Fe1 C92 109.97(17) . 2_557 ?
C78 Fe1 C92 70.03(17) 2_557 2_557 ?
C78 Fe1 C92 109.97(17) 2_557 . ?
C78 Fe1 C92 70.03(17) . . ?
C78 Fe1 C114 97.08(18) 2_557 . ?
C90 Fe1 C90 180.0(3) 2_557 . ?
C92 Fe1 C90 38.85(18) 2_557 2_557 ?
C92 Fe1 C90 141.14(18) . 2_557 ?
C92 Fe1 C90 141.15(18) 2_557 . ?
C92 Fe1 C90 38.86(18) . . ?
C92 Fe1 C92 180.0 . 2_557 ?
C110 Fe1 C78 39.2(2) 2_557 2_557 ?
C110 Fe1 C78 39.2(2) . . ?
C110 Fe1 C78 140.8(2) 2_557 . ?
C110 Fe1 C78 140.8(2) . 2_557 ?
C110 Fe1 C90 109.1(2) 2_557 . ?
C110 Fe1 C90 70.9(2) . . ?
C110 Fe1 C90 70.9(2) 2_557 2_557 ?
C110 Fe1 C90 109.1(2) . 2_557 ?
C110 Fe1 C92 83.45(19) 2_557 2_557 ?
C110 Fe1 C92 83.45(19) . . ?
C110 Fe1 C92 96.55(19) 2_557 . ?
C110 Fe1 C92 96.55(19) . 2_557 ?
C110 Fe1 C110 180.0 . 2_557 ?
C110 Fe1 C114 109.84(19) . 2_557 ?
C110 Fe1 C114 109.83(19) 2_557 . ?
C110 Fe1 C114 70.17(19) . . ?
C110 Fe1 C114 70.17(19) 2_557 2_557 ?
C110 Fe1 C17 38.5(2) . . ?
C110 Fe1 C17 38.5(2) 2_557 2_557 ?
C110 Fe1 C17 141.5(2) . 2_557 ?
C110 Fe1 C17 141.5(2) 2_557 . ?
C114 Fe1 C78 82.91(18) 2_557 2_557 ?
C114 Fe1 C78 97.08(18) 2_557 . ?
C114 Fe1 C78 82.92(18) . . ?
C114 Fe1 C90 70.24(19) 2_557 2_557 ?
C114 Fe1 C90 109.76(19) . 2_557 ?
C114 Fe1 C90 109.76(19) 2_557 . ?
C114 Fe1 C90 70.24(19) . . ?
C114 Fe1 C92 141.4(2) . 2_557 ?
C114 Fe1 C92 141.4(2) 2_557 . ?
C114 Fe1 C92 38.6(2) . . ?
C114 Fe1 C92 38.6(2) 2_557 2_557 ?
C114 Fe1 C114 180.0 2_557 . ?
C17 Fe1 C78 70.2(2) 2_557 2_557 ?
C17 Fe1 C78 109.8(2) 2_557 . ?
C17 Fe1 C78 109.8(2) . 2_557 ?
C17 Fe1 C78 70.2(2) . . ?
C17 Fe1 C90 96.2(2) 2_557 . ?
C17 Fe1 C90 83.8(2) . . ?
C17 Fe1 C90 83.8(2) 2_557 2_557 ?
C17 Fe1 C90 96.2(2) . 2_557 ?
C17 Fe1 C92 70.6(2) . . ?
C17 Fe1 C92 109.4(2) . 2_557 ?
C17 Fe1 C92 109.4(2) 2_557 . ?
C17 Fe1 C92 70.6(2) 2_557 2_557 ?
C17 Fe1 C114 39.2(2) 2_557 2_557 ?
C17 Fe1 C114 140.8(2) . 2_557 ?
C17 Fe1 C114 140.8(2) 2_557 . ?
C17 Fe1 C114 39.2(2) . . ?
C17 Fe1 C17 180.0(3) . 2_557 ?
C9 Fe4 C9 180.0(7) . 2_667 ?
C9 Fe4 C21 141.2(5) 2_667 . ?
C9 Fe4 C21 38.8(5) . . ?
C9 Fe4 C21 38.8(5) 2_667 2_667 ?
C9 Fe4 C21 141.2(5) . 2_667 ?
C9 Fe4 C43 70.1(5) . . ?
C9 Fe4 C43 109.9(5) . 2_667 ?
C9 Fe4 C43 109.9(5) 2_667 . ?
C9 Fe4 C43 70.1(5) 2_667 2_667 ?
C9 Fe4 C87 38.9(4) . . ?
C9 Fe4 C87 141.1(4) 2_667 . ?
C9 Fe4 C87 38.9(4) 2_667 2_667 ?
C9 Fe4 C87 141.1(4) . 2_667 ?
C9 Fe4 C107 128.7(6) . 2_667 ?
C9 Fe4 C107 51.3(6) 2_667 2_667 ?
C9 Fe4 C109 165.8(5) . 2_667 ?
C9 Fe4 C109 14.2(5) 2_667 2_667 ?
C21 Fe4 C21 180.0(5) . 2_667 ?
C21 Fe4 C43 83.1(4) 2_667 2_667 ?
C21 Fe4 C43 96.9(4) . 2_667 ?
C21 Fe4 C43 96.9(4) 2_667 . ?
C21 Fe4 C43 83.1(4) . . ?
C21 Fe4 C87 70.4(4) 2_667 2_667 ?
C21 Fe4 C87 109.6(4) . 2_667 ?
C21 Fe4 C87 70.4(4) . . ?
C21 Fe4 C87 109.6(4) 2_667 . ?
C21 Fe4 C107 64.2(5) 2_667 2_667 ?
C21 Fe4 C107 115.9(5) . 2_667 ?
C21 Fe4 C109 131.7(5) . 2_667 ?
C21 Fe4 C109 48.3(5) 2_667 2_667 ?
C43 Fe4 C43 180.0(5) 2_667 . ?
C43 Fe4 C87 38.8(4) 2_667 2_667 ?
C43 Fe4 C87 141.2(4) . 2_667 ?
C43 Fe4 C87 141.2(4) 2_667 . ?
C43 Fe4 C87 38.8(4) . . ?
C43 Fe4 C107 20.1(4) 2_667 2_667 ?
C43 Fe4 C107 159.9(4) . 2_667 ?
C43 Fe4 C109 122.9(6) . 2_667 ?
C43 Fe4 C109 57.1(6) 2_667 2_667 ?
C87 Fe4 C87 180.0 . 2_667 ?
C87 Fe4 C107 29.1(5) 2_667 2_667 ?
C87 Fe4 C107 150.9(5) . 2_667 ?
C109 Fe4 C107 39.6(7) . . ?
C109 Fe4 C107 140.4(7) 2_667 . ?
C109 Fe4 C109 180.0(7) 2_667 . ?
C42 Fe2 C42 180.0 2_566 . ?
C42 Fe2 C72 38.68(18) 2_566 2_566 ?
C42 Fe2 C72 38.68(18) . . ?
C42 Fe2 C72 141.32(18) . 2_566 ?
C42 Fe2 C72 141.32(18) 2_566 . ?
C42 Fe2 C80 96.82(19) 2_566 . ?
C42 Fe2 C80 83.18(19) 2_566 2_566 ?
C42 Fe2 C80 96.82(19) . 2_566 ?
C42 Fe2 C80 83.18(19) . . ?
C72 Fe2 C72 180.0 . 2_566 ?
C74 Fe2 C42 70.05(17) . . ?
C74 Fe2 C42 109.95(17) 2_566 . ?
C74 Fe2 C42 70.05(17) 2_566 2_566 ?
C74 Fe2 C42 109.95(17) . 2_566 ?
C74 Fe2 C72 141.12(18) . 2_566 ?
C74 Fe2 C72 38.88(18) 2_566 2_566 ?
C74 Fe2 C72 141.12(18) 2_566 . ?
C74 Fe2 C72 38.88(18) . . ?
C74 Fe2 C74 180.0 . 2_566 ?
C74 Fe2 C80 39.3(2) 2_566 2_566 ?
C74 Fe2 C80 39.3(2) . . ?
C74 Fe2 C80 140.7(2) 2_566 . ?
C74 Fe2 C80 140.7(2) . 2_566 ?
C74 Fe2 C61 109.3(2) 2_566 . ?
C74 Fe2 C61 70.7(2) 2_566 2_566 ?
C74 Fe2 C61 109.3(2) . 2_566 ?
C74 Fe2 C61 70.7(2) . . ?
C74 Fe2 C65 96.55(19) . 2_566 ?
C74 Fe2 C65 96.55(19) 2_566 . ?
C74 Fe2 C65 83.45(19) . . ?
C74 Fe2 C65 83.45(19) 2_566 2_566 ?
C80 Fe2 C72 70.75(19) . . ?
C80 Fe2 C72 70.75(19) 2_566 2_566 ?
C80 Fe2 C72 109.25(19) . 2_566 ?
C80 Fe2 C72 109.25(19) 2_566 . ?
C80 Fe2 C80 180.0 2_566 . ?
C61 Fe2 C42 109.3(2) . 2_566 ?
C61 Fe2 C42 109.3(2) 2_566 . ?
C61 Fe2 C42 70.7(2) . . ?
C61 Fe2 C42 70.7(2) 2_566 2_566 ?
C61 Fe2 C72 84.0(2) . . ?
C61 Fe2 C72 84.0(2) 2_566 2_566 ?
C61 Fe2 C72 96.0(2) 2_566 . ?
C61 Fe2 C72 96.0(2) . 2_566 ?
C61 Fe2 C80 38.6(2) 2_566 2_566 ?
C61 Fe2 C80 141.4(2) . 2_566 ?
C61 Fe2 C80 141.4(2) 2_566 . ?
C61 Fe2 C80 38.6(2) . . ?
C61 Fe2 C61 180.0 . 2_566 ?
C61 Fe2 C65 140.7(2) 2_566 . ?
C61 Fe2 C65 140.7(2) . 2_566 ?
C61 Fe2 C65 39.3(2) . . ?
C61 Fe2 C65 39.3(2) 2_566 2_566 ?
C65 Fe2 C42 141.3(2) . 2_566 ?
C65 Fe2 C42 141.3(2) 2_566 . ?
C65 Fe2 C42 38.7(2) 2_566 2_566 ?
C65 Fe2 C42 38.7(2) . . ?
C65 Fe2 C72 109.63(19) . 2_566 ?
C65 Fe2 C72 70.37(19) . . ?
C65 Fe2 C72 109.63(19) 2_566 . ?
C65 Fe2 C72 70.37(19) 2_566 2_566 ?
C65 Fe2 C80 70.3(2) 2_566 2_566 ?
C65 Fe2 C80 70.3(2) . . ?
C65 Fe2 C80 109.7(2) . 2_566 ?
C65 Fe2 C80 109.7(2) 2_566 . ?
C65 Fe2 C65 180.0 . 2_566 ?
C46 Fe3 C46 180.0 2_656 . ?
C94 Fe3 C46 38.55(17) . . ?
C94 Fe3 C46 141.45(17) . 2_656 ?
C94 Fe3 C46 141.45(17) 2_656 . ?
C94 Fe3 C46 38.55(17) 2_656 2_656 ?
C94 Fe3 C94 180.0 2_656 . ?
C94 Fe3 C108 141.0(2) 2_656 . ?
C94 Fe3 C108 39.0(2) 2_656 2_656 ?
C94 Fe3 C108 141.0(2) . 2_656 ?
C94 Fe3 C108 39.0(2) . . ?
C108 Fe3 C46 70.39(18) . . ?
C108 Fe3 C46 70.39(18) 2_656 2_656 ?
C108 Fe3 C46 109.61(18) . 2_656 ?
C108 Fe3 C46 109.61(18) 2_656 . ?
C108 Fe3 C108 180.0 2_656 . ?
C112 Fe3 C46 38.84(18) . . ?
C112 Fe3 C46 38.84(18) 2_656 2_656 ?
C112 Fe3 C46 141.16(18) 2_656 . ?
C112 Fe3 C46 141.17(18) . 2_656 ?
C112 Fe3 C94 110.12(17) . 2_656 ?
C112 Fe3 C94 69.88(17) . . ?
C112 Fe3 C94 69.88(17) 2_656 2_656 ?
C112 Fe3 C94 110.12(17) 2_656 . ?
C112 Fe3 C108 96.79(18) 2_656 . ?
C112 Fe3 C108 96.80(18) . 2_656 ?
C112 Fe3 C108 83.21(18) 2_656 2_656 ?
C112 Fe3 C108 83.21(18) . . ?
C112 Fe3 C112 180.0 . 2_656 ?
C112 Fe3 C63 109.80(19) 2_656 . ?
C112 Fe3 C63 109.80(19) . 2_656 ?
C112 Fe3 C63 70.20(19) 2_656 2_656 ?
C112 Fe3 C63 70.20(19) . . ?
C116 Fe3 C46 109.9(2) . 2_656 ?
C116 Fe3 C46 70.1(2) 2_656 2_656 ?
C116 Fe3 C46 109.9(2) 2_656 . ?
C116 Fe3 C46 70.1(2) . . ?
C116 Fe3 C94 97.2(2) 2_656 . ?
C116 Fe3 C94 97.2(2) . 2_656 ?
C116 Fe3 C94 82.8(2) 2_656 2_656 ?
C116 Fe3 C94 82.8(2) . . ?
C116 Fe3 C108 109.89(19) 2_656 . ?
C116 Fe3 C108 109.89(19) . 2_656 ?
C116 Fe3 C108 70.11(19) 2_656 2_656 ?
C116 Fe3 C108 70.11(19) . . ?
C116 Fe3 C112 141.4(2) . 2_656 ?
C116 Fe3 C112 141.4(2) 2_656 . ?
C116 Fe3 C112 38.6(2) 2_656 2_656 ?
C116 Fe3 C112 38.6(2) . . ?
C116 Fe3 C116 180.0 2_656 . ?
C116 Fe3 C63 141.34(19) . 2_656 ?
C116 Fe3 C63 38.66(19) . . ?
C116 Fe3 C63 141.35(19) 2_656 . ?
C116 Fe3 C63 38.66(19) 2_656 2_656 ?
C63 Fe3 C46 96.4(2) . 2_656 ?
C63 Fe3 C46 83.6(2) 2_656 2_656 ?
C63 Fe3 C46 96.4(2) 2_656 . ?
C63 Fe3 C46 83.6(2) . . ?
C63 Fe3 C94 109.5(2) . 2_656 ?
C63 Fe3 C94 109.5(2) 2_656 . ?
C63 Fe3 C94 70.5(2) . . ?
C63 Fe3 C94 70.5(2) 2_656 2_656 ?
C63 Fe3 C108 140.9(2) . 2_656 ?
C63 Fe3 C108 140.9(2) 2_656 . ?
C63 Fe3 C108 39.1(2) . . ?
C63 Fe3 C108 39.1(2) 2_656 2_656 ?
C63 Fe3 C63 180.0 2_656 . ?
O4 Al1 O10 112.94(14) . . ?
O4 Al1 O16 108.31(15) . . ?
O4 Al1 O18 107.07(15) . . ?
O10 Al1 O16 107.10(15) . . ?
O18 Al1 O10 107.99(15) . . ?
O18 Al1 O16 113.56(15) . . ?
O1 Al4 O6 108.52(15) . . ?
O1 Al4 O8 111.89(15) . . ?
O1 Al4 O19 108.19(14) . . ?
O6 Al4 O8 107.37(15) . . ?
O19 Al4 O6 111.53(16) . . ?
O19 Al4 O8 109.38(15) . . ?
O14 Al2 O12 108.64(17) . . ?
O14 Al2 O5 111.07(16) . . ?
O14 Al2 O3 108.63(17) . . ?
O5 Al2 O12 107.60(16) . . ?
O3 Al2 O12 111.80(17) . . ?
O3 Al2 O5 109.11(16) . . ?
O11 Al3 O2 117.9(4) . . ?
O13 Al3 O11 105.9(2) . . ?
O13 Al3 O7 108.9(2) . . ?
O13 Al3 O15 108.8(3) . . ?
O7 Al3 O11 108.61(18) . . ?
O7 Al3 O15 110.1(2) . . ?
O7 Al3 O2 117.9(4) . . ?
O15 Al3 O11 114.3(3) . . ?
O17 Al3 O11 98.5(5) . . ?
O17 Al3 O7 103.2(5) . . ?
O17 Al3 O2 107.8(7) . . ?
C22 O1 Al4 149.5(3) . . ?
C24 O4 Al1 147.3(3) . . ?
C1 O6 Al4 146.1(3) . . ?
C6 O8 Al4 146.1(3) . . ?
C10 O10 Al1 147.9(3) . . ?
C8 O12 Al2 145.6(3) . . ?
C58 O14 Al2 149.1(3) . . ?
C18 O16 Al1 146.5(3) . . ?
C20 O18 Al1 148.2(3) . . ?
C32 O19 Al4 148.4(3) . . ?
C16 O5 Al2 147.3(3) . . ?
C14 O11 Al3 149.0(3) . . ?
C12 O3 Al2 149.6(3) . . ?
C36 O13 Al3 150.3(5) . . ?
C82 O7 Al3 149.1(4) . . ?
C64 O15 Al3 147.7(4) . . ?
O6 C1 C52 109.9(3) . . ?
O6 C1 C60 111.9(4) . . ?
O6 C1 C66 108.7(3) . . ?
C52 C1 C60 108.9(3) . . ?
C66 C1 C52 108.9(4) . . ?
C66 C1 C60 108.5(3) . . ?
F1 C4 C24 111.5(3) . . ?
F4 C4 F1 107.4(3) . . ?
F4 C4 F6 108.5(4) . . ?
F4 C4 C24 111.5(3) . . ?
F6 C4 F1 106.5(3) . . ?
F6 C4 C24 111.2(4) . . ?
O8 C6 C100 111.8(3) . . ?
O8 C6 C2 110.5(4) . . ?
O8 C6 C79 107.3(4) . . ?
C100 C6 C2 108.1(4) . . ?
C79 C6 C100 111.1(5) . . ?
C79 C6 C2 108.1(4) . . ?
O12 C8 C29 111.4(4) . . ?
O12 C8 C71 108.9(4) . . ?
O12 C8 C73 109.3(4) . . ?
C29 C8 C71 107.1(4) . . ?
C73 C8 C29 109.9(4) . . ?
C73 C8 C71 110.3(5) . . ?
O10 C10 C26 107.9(4) . . ?
O10 C10 C56 112.4(4) . . ?
O10 C10 C70 109.5(3) . . ?
C56 C10 C26 108.9(3) . . ?
C56 C10 C70 109.2(4) . . ?
C70 C10 C26 108.7(3) . . ?
O3 C12 C34 107.5(3) . . ?
O3 C12 C38 111.3(4) . . ?
O3 C12 C98 109.9(4) . . ?
C38 C12 C34 109.9(4) . . ?
C38 C12 C98 109.4(3) . . ?
C98 C12 C34 108.8(4) . . ?
O11 C14 C5 103.7(5) . . ?
O11 C14 C83 112.0(5) . . ?
O11 C14 C45 110.9(5) . . ?
O11 C14 C25 116.0(7) . . ?
O11 C14 C45A 104.1(3) . . ?
O11 C14 C5A 112.5(4) . . ?
C83 C14 C5 109.2(6) . . ?
C83 C14 C45 113.7(7) . . ?
C45 C14 C5 106.8(6) . . ?
C45A C14 C25 112.8(7) . . ?
C45A C14 C5A 114.6(3) . . ?
C5A C14 C25 97.4(7) . . ?
O5 C16 C59 110.8(4) . . ?
O5 C16 C19 106.6(4) . . ?
O5 C16 C77 111.5(3) . . ?
C59 C16 C19 108.2(4) . . ?
C77 C16 C59 110.0(5) . . ?
C77 C16 C19 109.6(5) . . ?
O16 C18 C50 111.3(3) . . ?
O16 C18 C76 110.4(4) . . ?
O16 C18 C86 108.0(4) . . ?
C50 C18 C76 108.4(4) . . ?
C86 C18 C50 109.6(4) . . ?
C86 C18 C76 109.1(4) . . ?
O18 C20 C102 111.1(3) . . ?
O18 C20 C104 111.4(4) . . ?
O18 C20 C69 106.7(4) . . ?
C104 C20 C102 109.2(4) . . ?
C69 C20 C102 109.0(4) . . ?
C69 C20 C104 109.3(3) . . ?
O1 C22 C28 111.7(3) . . ?
O1 C22 C40 106.3(4) . . ?
O1 C22 C48 109.9(3) . . ?
C28 C22 C40 110.0(3) . . ?
C48 C22 C28 109.7(4) . . ?
C48 C22 C40 109.2(4) . . ?
O4 C24 C4 107.5(3) . . ?
O4 C24 C30 109.9(3) . . ?
O4 C24 C54 111.1(4) . . ?
C30 C24 C4 109.4(4) . . ?
C54 C24 C4 108.9(3) . . ?
C54 C24 C30 110.0(4) . . ?
F10 C26 F34 106.7(4) . . ?
F10 C26 C10 110.1(3) . . ?
F34 C26 C10 112.5(4) . . ?
F58 C26 F10 107.8(4) . . ?
F58 C26 F34 108.1(4) . . ?
F58 C26 C10 111.5(4) . . ?
F48 C28 C22 111.8(4) . . ?
F74 C28 F48 107.9(4) . . ?
F74 C28 F92 108.5(4) . . ?
F74 C28 C22 111.3(4) . . ?
F92 C28 F48 106.9(4) . . ?
F92 C28 C22 110.3(4) . . ?
F38 C30 F80 107.0(4) . . ?
F38 C30 F106 107.9(4) . . ?
F38 C30 C24 111.5(4) . . ?
F80 C30 C24 111.7(3) . . ?
F106 C30 F80 107.1(4) . . ?
F106 C30 C24 111.3(4) . . ?
O19 C32 C44 107.7(3) . . ?
O19 C32 C62 110.5(4) . . ?
O19 C32 C88 109.9(4) . . ?
C44 C32 C88 109.6(4) . . ?
C62 C32 C44 110.1(4) . . ?
C62 C32 C88 109.0(3) . . ?
F64 C34 F124 107.3(4) . . ?
F64 C34 C12 110.0(4) . . ?
F124 C34 C12 110.9(3) . . ?
F132 C34 F64 108.5(4) . . ?
F132 C34 F124 108.6(5) . . ?
F132 C34 C12 111.4(4) . . ?
O13 C36 C39 107.6(6) . . ?
O13 C36 C89 111.9(5) . . ?
O13 C36 C3 109.8(4) . . ?
C39 C36 C3 105.5(5) . . ?
C89 C36 C39 115.3(6) . . ?
C89 C36 C3 106.4(6) . . ?
C3 C36 C97 114.9(9) . . ?
C3 C36 C49 115.1(7) . . ?
C49 C36 C97 102.8(10) . . ?
O2 C36 C3 113.1(6) . . ?
O2 C36 C97 107.1(10) . . ?
O2 C36 C49 102.5(9) . . ?
F54 C38 F140 107.2(3) . . ?
F54 C38 C12 111.1(4) . . ?
F140 C38 C12 111.5(4) . . ?
F168 C38 F54 107.4(4) . . ?
F168 C38 F140 107.9(4) . . ?
F168 C38 C12 111.4(3) . . ?
F36 C40 F44 107.5(4) . . ?
F36 C40 F98 108.3(5) . . ?
F36 C40 C22 111.4(3) . . ?
F44 C40 C22 111.6(4) . . ?
F98 C40 F44 106.9(3) . . ?
F98 C40 C22 110.8(4) . . ?
Fe2 C42 H42 131.4 . . ?
C72 C42 Fe2 71.7(3) . . ?
C72 C42 H42 119.3 . . ?
C65 C42 Fe2 70.5(3) . . ?
C65 C42 H42 119.3 . . ?
C65 C42 C72 121.4(4) . . ?
F46 C44 F50 107.4(4) . . ?
F46 C44 C32 110.6(4) . . ?
F50 C44 C32 111.4(3) . . ?
F60 C44 F46 108.6(3) . . ?
F60 C44 F50 107.7(4) . . ?
F60 C44 C32 111.0(4) . . ?
C94 C46 Fe3 69.3(3) . . ?
C94 C46 C112 117.7(5) . . ?
C94 C46 C33 121.1(4) . . ?
C112 C46 Fe3 68.9(3) . . ?
C112 C46 C33 121.1(4) . . ?
C33 C46 Fe3 131.5(4) . . ?
F90 C48 F120 107.6(4) . . ?
F90 C48 F126 107.1(4) . . ?
F90 C48 C22 111.2(3) . . ?
F120 C48 F126 106.6(4) . . ?
F120 C48 C22 112.1(4) . . ?
F126 C48 C22 111.9(4) . . ?
F22 C50 C18 111.6(4) . . ?
F96 C50 F22 107.4(4) . . ?
F96 C50 F130 107.8(4) . . ?
F96 C50 C18 110.8(4) . . ?
F130 C50 F22 106.7(4) . . ?
F130 C50 C18 112.4(4) . . ?
F52 C52 F112 106.5(4) . . ?
F52 C52 C1 110.7(3) . . ?
F112 C52 C1 113.0(4) . . ?
F118 C52 F52 107.6(4) . . ?
F118 C52 F112 108.5(3) . . ?
F118 C52 C1 110.3(4) . . ?
F56 C54 C24 112.1(4) . . ?
F70 C54 F56 107.3(4) . . ?
F70 C54 C24 111.3(4) . . ?
F82 C54 F56 107.6(4) . . ?
F82 C54 F70 107.6(4) . . ?
F82 C54 C24 110.7(3) . . ?
F40 C56 C10 112.9(4) . . ?
F94 C56 F40 108.1(4) . . ?
F94 C56 F122 107.1(4) . . ?
F94 C56 C10 110.8(4) . . ?
F122 C56 F40 106.4(4) . . ?
F122 C56 C10 111.2(4) . . ?
O14 C58 C68 109.9(4) . . ?
O14 C58 C84 106.1(4) . . ?
O14 C58 C106 111.7(4) . . ?
O14 C58 C113 109(4) . . ?
O14 C58 C57 92(3) . . ?
O14 C58 C115 137.0(17) . . ?
C68 C58 C84 109.7(4) . . ?
C106 C58 C68 110.5(5) . . ?
C106 C58 C84 108.8(4) . . ?
C113 C58 C57 116(4) . . ?
C113 C58 C115 103(4) . . ?
C57 C58 C115 99(3) . . ?
F8 C60 F26 106.2(4) . . ?
F8 C60 C1 113.5(4) . . ?
F26 C60 C1 110.0(3) . . ?
F76 C60 F8 108.4(3) . . ?
F76 C60 F26 108.0(4) . . ?
F76 C60 C1 110.4(4) . . ?
F20 C62 F42 107.0(3) . . ?
F20 C62 F138 107.3(4) . . ?
F20 C62 C32 112.0(4) . . ?
F42 C62 C32 111.8(4) . . ?
F138 C62 F42 106.9(4) . . ?
F138 C62 C32 111.4(3) . . ?
O15 C64 C67 107.3(5) . . ?
O15 C64 C37 113.3(6) . . ?
O15 C64 C41 111.1(5) . . ?
C37 C64 C67 111.1(7) . . ?
C37 C64 C41 109.0(5) . . ?
C41 C64 C67 104.7(6) . . ?
C103 C64 C13 104.1(18) . . ?
C103 C64 C105 108.6(12) . . ?
C105 C64 C13 110.3(15) . . ?
O17 C64 C103 115.6(13) . . ?
O17 C64 C13 111.3(15) . . ?
O17 C64 C105 107.0(11) . . ?
F28 C66 C1 111.3(4) . . ?
F62 C66 F28 106.8(4) . . ?
F62 C66 C1 113.3(3) . . ?
F84 C66 F28 105.7(4) . . ?
F84 C66 F62 108.2(4) . . ?
F84 C66 C1 111.2(4) . . ?
F88 C68 C58 112.6(5) . . ?
F136 C68 F88 107.5(5) . . ?
F136 C68 C58 110.3(4) . . ?
F156 C68 F88 106.8(4) . . ?
F156 C68 F136 108.4(5) . . ?
F156 C68 C58 111.1(5) . . ?
F24 C70 C10 112.6(4) . . ?
F32 C70 F24 107.1(4) . . ?
F32 C70 C10 111.6(4) . . ?
F116 C70 F24 108.2(4) . . ?
F116 C70 F32 107.5(4) . . ?
F116 C70 C10 109.7(4) . . ?
C42 C72 Fe2 69.6(3) . . ?
C42 C72 C74 118.1(5) . . ?
C42 C72 C96 120.4(4) . . ?
C74 C72 Fe2 69.2(3) . . ?
C74 C72 C96 121.4(4) . . ?
C96 C72 Fe2 131.0(4) . . ?
Fe2 C74 H74 130.5 . . ?
C72 C74 Fe2 71.9(2) . . ?
C72 C74 H74 119.6 . . ?
C72 C74 C80 120.9(4) . . ?
C80 C74 Fe2 70.7(3) . . ?
C80 C74 H74 119.6 . . ?
F12 C76 F66 107.0(4) . . ?
F12 C76 F114 108.5(4) . . ?
F12 C76 C18 110.0(3) . . ?
F66 C76 C18 112.6(4) . . ?
F114 C76 F66 106.7(3) . . ?
F114 C76 C18 111.8(4) . . ?
Fe1 C78 H78 131.4 . . ?
C90 C78 Fe1 72.2(3) . . ?
C90 C78 H78 119.3 . . ?
C110 C78 Fe1 70.0(3) . . ?
C110 C78 H78 119.3 . . ?
C110 C78 C90 121.3(4) . . ?
Fe2 C80 H80 132.7 . . ?
C74 C80 Fe2 70.0(3) . . ?
C74 C80 H80 120.0 . . ?
C61 C80 Fe2 70.4(3) . . ?
C61 C80 C74 120.0(4) . . ?
C61 C80 H80 120.0 . . ?
O7 C82 C31 107.2(7) . . ?
O7 C82 C75 112.3(6) . . ?
O7 C82 C81 108.0(5) . . ?
O7 C82 C23 108.9(18) . . ?
O7 C82 C93 113.5(12) . . ?
O7 C82 C47 108.3(8) . . ?
C31 C82 C81 105.9(6) . . ?
C75 C82 C31 113.0(8) . . ?
C75 C82 C81 110.3(6) . . ?
C23 C82 C93 107(2) . . ?
C23 C82 C47 117.9(17) . . ?
C47 C82 C93 101.2(13) . . ?
F142 C84 F181 106.8(6) . . ?
F142 C84 C58 111.0(4) . . ?
F150 C84 F142 107.9(6) . . ?
F150 C84 F181 107.7(4) . . ?
F150 C84 C58 111.4(5) . . ?
F181 C84 C58 111.7(6) . . ?
F72 C86 C18 112.2(4) . . ?
F108 C86 F72 106.8(4) . . ?
F108 C86 C18 110.7(4) . . ?
F134 C86 F72 107.3(4) . . ?
F134 C86 F108 108.4(4) . . ?
F134 C86 C18 111.2(4) . . ?
F16 C88 F18 108.8(4) . . ?
F16 C88 F68 107.3(3) . . ?
F16 C88 C32 111.4(4) . . ?
F18 C88 F68 106.8(4) . . ?
F18 C88 C32 110.8(3) . . ?
F68 C88 C32 111.6(4) . . ?
C78 C90 Fe1 69.0(3) . . ?
C78 C90 C92 117.4(5) . . ?
C78 C90 C35 121.2(4) . . ?
C92 C90 Fe1 69.1(3) . . ?
C92 C90 C35 121.4(5) . . ?
C35 C90 Fe1 131.4(4) . . ?
Fe1 C92 H92 130.8 . . ?
C90 C92 Fe1 72.0(2) . . ?
C90 C92 H92 119.5 . . ?
C114 C92 Fe1 70.6(3) . . ?
C114 C92 C90 121.1(4) . . ?
C114 C92 H92 119.5 . . ?
Fe3 C94 H94 130.8 . . ?
C46 C94 Fe3 72.1(3) . . ?
C46 C94 H94 119.3 . . ?
C46 C94 C108 121.4(4) . . ?
C108 C94 Fe3 70.6(3) . . ?
C108 C94 H94 119.3 . . ?
C72 C96 H96A 109.5 . . ?
C72 C96 H96B 109.5 . . ?
C72 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
F100 C98 C12 109.8(4) . . ?
F110 C98 F100 107.2(5) . . ?
F110 C98 C12 111.3(4) . . ?
F152 C98 F100 107.3(4) . . ?
F152 C98 F110 107.7(4) . . ?
F152 C98 C12 113.3(5) . . ?
F160 C100 F111 109.5(5) . . ?
F160 C100 C6 112.4(4) . . ?
F172 C100 F160 108.1(5) . . ?
F172 C100 F111 108.7(4) . . ?
F172 C100 C6 110.2(5) . . ?
F111 C100 C6 108.0(5) . . ?
F148 C102 C20 111.9(4) . . ?
F158 C102 F148 107.9(5) . . ?
F158 C102 C20 110.3(5) . . ?
F178 C102 F148 108.2(5) . . ?
F178 C102 F158 108.5(4) . . ?
F178 C102 C20 109.9(5) . . ?
F86 C104 C20 111.8(4) . . ?
F154 C104 F86 108.3(4) . . ?
F154 C104 F91 107.9(5) . . ?
F154 C104 C20 110.8(4) . . ?
F91 C104 F86 106.7(4) . . ?
F91 C104 C20 111.2(4) . . ?
F170 C106 C58 112.0(5) . . ?
F174 C106 F170 108.0(4) . . ?
F174 C106 F49 107.8(5) . . ?
F174 C106 C58 112.0(5) . . ?
F49 C106 F170 106.7(5) . . ?
F49 C106 C58 110.0(4) . . ?
Fe3 C108 H108 131.7 . . ?
C94 C108 Fe3 70.5(3) . . ?
C94 C108 H108 120.2 . . ?
C94 C108 C63 119.5(4) . . ?
C63 C108 Fe3 70.4(3) . . ?
C63 C108 H108 120.2 . . ?
Fe1 C110 H110 131.1 . . ?
C78 C110 Fe1 70.8(3) . . ?
C78 C110 H110 120.0 . . ?
C17 C110 Fe1 70.9(3) . . ?
C17 C110 C78 120.1(4) . . ?
C17 C110 H110 120.0 . . ?
Fe3 C112 H112 130.4 . . ?
C46 C112 Fe3 72.2(3) . . ?
C46 C112 H112 119.5 . . ?
C116 C112 Fe3 70.5(3) . . ?
C116 C112 C46 121.0(4) . . ?
C116 C112 H112 119.5 . . ?
Fe1 C114 H114 132.1 . . ?
C92 C114 Fe1 70.8(3) . . ?
C92 C114 H114 119.8 . . ?
C92 C114 C17 120.3(4) . . ?
C17 C114 Fe1 70.2(3) . . ?
C17 C114 H114 119.8 . . ?
Fe3 C116 H116 131.5 . . ?
C112 C116 Fe3 70.9(3) . . ?
C112 C116 H116 119.5 . . ?
C112 C116 C63 121.1(5) . . ?
C63 C116 Fe3 71.1(3) . . ?
C63 C116 H116 119.5 . . ?
F14 C29 F109 103.6(4) . . ?
F14 C29 C8 113.5(5) . . ?
F25 C29 F14 113.5(4) . . ?
F25 C29 F109 105.1(5) . . ?
F25 C29 C8 113.5(4) . . ?
F109 C29 C8 106.3(4) . . ?
F104 C59 F47 107.7(5) . . ?
F104 C59 C16 112.3(4) . . ?
F144 C59 F104 108.8(4) . . ?
F144 C59 F47 107.2(5) . . ?
F144 C59 C16 111.7(5) . . ?
F47 C59 C16 108.9(4) . . ?
Fe2 C61 H61 131.0 . . ?
C80 C61 Fe2 71.1(3) . . ?
C80 C61 H61 120.2 . . ?
C80 C61 C65 119.6(5) . . ?
C65 C61 Fe2 70.4(3) . . ?
C65 C61 H61 120.2 . . ?
F128 C31 C82 110.6(9) . . ?
F65 C31 F128 111.1(11) . . ?
F65 C31 F67 108.4(11) . . ?
F65 C31 C82 112.8(10) . . ?
F67 C31 F128 105.6(10) . . ?
F67 C31 C82 107.9(11) . . ?
Fe3 C63 H63 131.5 . . ?
C108 C63 Fe3 70.6(3) . . ?
C108 C63 H63 120.4 . . ?
C116 C63 Fe3 70.3(3) . . ?
C116 C63 C108 119.2(5) . . ?
C116 C63 H63 120.4 . . ?
F162 C2 F164 108.5(4) . . ?
F162 C2 F180 107.5(5) . . ?
F162 C2 C6 111.0(5) . . ?
F164 C2 C6 111.4(5) . . ?
F180 C2 F164 107.8(5) . . ?
F180 C2 C6 110.6(4) . . ?
Fe2 C65 H65 131.7 . . ?
C42 C65 Fe2 70.8(3) . . ?
C42 C65 C61 120.0(4) . . ?
C42 C65 H65 120.0 . . ?
C61 C65 Fe2 70.3(3) . . ?
C61 C65 H65 120.0 . . ?
C46 C33 H33A 109.5 . . ?
C46 C33 H33B 109.5 . . ?
C46 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F23 C67 F121 103.8(8) . . ?
F23 C67 C64 112.2(7) . . ?
F3 C67 F23 109.9(10) . . ?
F3 C67 F121 105.0(8) . . ?
F3 C67 C64 115.5(8) . . ?
F121 C67 C64 109.6(8) . . ?
Fe1 C17 H17 131.3 . . ?
C110 C17 Fe1 70.6(3) . . ?
C110 C17 C114 119.8(5) . . ?
C110 C17 H17 120.1 . . ?
C114 C17 Fe1 70.7(3) . . ?
C114 C17 H17 120.1 . . ?
F166 C69 C20 112.1(4) . . ?
F176 C69 F166 106.0(4) . . ?
F176 C69 C20 111.4(4) . . ?
F103 C69 F166 106.5(4) . . ?
F103 C69 F176 107.4(5) . . ?
F103 C69 C20 113.0(4) . . ?
C90 C35 H35A 109.5 . . ?
C90 C35 H35B 109.5 . . ?
C90 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F95 C71 C8 110.9(5) . . ?
F99 C71 F95 107.5(5) . . ?
F99 C71 F27 106.5(5) . . ?
F99 C71 C8 112.7(5) . . ?
F27 C71 F95 108.6(5) . . ?
F27 C71 C8 110.5(5) . . ?
Fe4 C9 H9 131.5 . . ?
C21 C9 Fe4 70.7(6) . . ?
C21 C9 H9 119.6 . . ?
C21 C9 C87 120.7(10) . . ?
C87 C9 Fe4 71.0(6) . . ?
C87 C9 H9 119.6 . . ?
F146 C73 F59 105.4(5) . . ?
F146 C73 C8 115.4(4) . . ?
F13 C73 F146 110.8(5) . . ?
F13 C73 F59 102.4(5) . . ?
F13 C73 C8 113.7(5) . . ?
F59 C73 C8 108.0(5) . . ?
F105 C37 F7 109.2(8) . . ?
F105 C37 F133 105.2(10) . . ?
F105 C37 C64 114.4(9) . . ?
F7 C37 C64 112.4(9) . . ?
F133 C37 F7 105.9(8) . . ?
F133 C37 C64 109.1(7) . . ?
F55 C75 C82 115.1(9) . . ?
F131 C75 F55 110.2(8) . . ?
F131 C75 C82 108.6(8) . . ?
F35 C75 F55 103.0(9) . . ?
F35 C75 F131 107.4(10) . . ?
F35 C75 C82 112.2(8) . . ?
F78 C19 C16 110.0(5) . . ?
F51 C19 F78 107.9(5) . . ?
F51 C19 F107 109.3(6) . . ?
F51 C19 C16 112.1(4) . . ?
F107 C19 F78 108.1(4) . . ?
F107 C19 C16 109.3(5) . . ?
F101 C77 F53 106.9(6) . . ?
F101 C77 F115 109.0(5) . . ?
F101 C77 C16 109.9(5) . . ?
F53 C77 C16 112.3(4) . . ?
F115 C77 F53 108.5(5) . . ?
F115 C77 C16 110.1(6) . . ?
F61 C39 F127 106.0(7) . . ?
F61 C39 C36 108.2(7) . . ?
F127 C39 C36 111.8(8) . . ?
F33 C39 F61 108.5(9) . . ?
F33 C39 F127 108.3(8) . . ?
F33 C39 C36 113.7(7) . . ?
F97 C79 C6 111.7(5) . . ?
F57 C79 F97 108.4(4) . . ?
F57 C79 C6 110.8(5) . . ?
F117 C79 F97 105.6(6) . . ?
F117 C79 F57 108.5(6) . . ?
F117 C79 C6 111.6(4) . . ?
F2 C5 C14 117.6(7) . . ?
F2 C5 F17 104.6(9) . . ?
F2 C5 F71 125.3(9) . . ?
F17 C5 C14 109.8(7) . . ?
F17 C5 F71 95.2(8) . . ?
F71 C5 C14 101.7(7) . . ?
F102 C81 C82 109.9(7) . . ?
F123 C81 F102 106.7(7) . . ?
F123 C81 F31 108.7(9) . . ?
F123 C81 C82 114.4(7) . . ?
F31 C81 F102 106.0(8) . . ?
F31 C81 C82 110.7(7) . . ?
F113 C41 C64 109.0(5) . . ?
F29 C41 F113 106.5(7) . . ?
F29 C41 F63 107.4(6) . . ?
F29 C41 C64 113.1(5) . . ?
F63 C41 F113 107.3(6) . . ?
F63 C41 C64 113.2(7) . . ?
F30 C83 C14 116.0(7) . . ?
F30 C83 F143 103.1(7) . . ?
F119 C83 F30 113.3(8) . . ?
F119 C83 C14 117.3(8) . . ?
F119 C83 F143 106.7(9) . . ?
C14 C83 F143 97.3(7) . . ?
Fe4 C21 H21 130.9 . . ?
C9 C21 Fe4 70.5(6) . . ?
C9 C21 H21 118.9 . . ?
C9 C21 C11 122.3(8) . . ?
C11 C21 Fe4 72.6(4) . . ?
C11 C21 H21 118.9 . . ?
Fe4 C85 H85 132.5 . . ?
C43 C85 Fe4 69.8(5) . . ?
C43 C85 H85 119.1 . . ?
C43 C85 C11 121.7(8) . . ?
C11 C85 Fe4 71.8(4) . . ?
C11 C85 H85 119.1 . . ?
Fe4 C43 H43 130.7 . . ?
C85 C43 Fe4 71.6(5) . . ?
C85 C43 H43 119.5 . . ?
C87 C43 Fe4 71.0(5) . . ?
C87 C43 C85 121.0(10) . . ?
C87 C43 H43 119.5 . . ?
Fe4 C87 H87 131.8 . . ?
C9 C87 Fe4 70.1(7) . . ?
C9 C87 H87 120.6 . . ?
C43 C87 Fe4 70.2(5) . . ?
C43 C87 C9 118.8(11) . . ?
C43 C87 H87 120.6 . . ?
C21 C11 Fe4 68.1(5) . . ?
C21 C11 C85 115.5(8) . . ?
C21 C11 C91 130.2(7) . . ?
C85 C11 Fe4 69.1(4) . . ?
C85 C11 C91 114.3(7) . . ?
C91 C11 Fe4 130.5(6) . . ?
F15 C89 C36 109.3(8) . . ?
F15 C89 F69 108.9(8) . . ?
F15 C89 F139 106.7(8) . . ?
F69 C89 C36 114.6(7) . . ?
F69 C89 F139 106.3(8) . . ?
F139 C89 C36 110.7(7) . . ?
F135 C45 C14 113.4(8) . . ?
F135 C45 F141 111.4(8) . . ?
F135 C45 F81 113.3(8) . . ?
F141 C45 C14 107.0(7) . . ?
F141 C45 F81 105.4(8) . . ?
F81 C45 C14 105.7(7) . . ?
C11 C91 H91A 109.5 . . ?
C11 C91 H91B 109.5 . . ?
C11 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
H91D C91 H91E 109.5 . . ?
H91D C91 H91F 109.5 . . ?
H91E C91 H91F 109.5 . . ?
C111 C91 H91D 109.5 2_667 . ?
C111 C91 H91E 109.5 2_667 . ?
C111 C91 H91F 109.5 2_667 . ?
F128 C23 C82 120(3) . . ?
F128 C23 F73 97(3) . . ?
F73 C23 C82 103(3) . . ?
F37 C23 F128 109(3) . . ?
F37 C23 C82 116(3) . . ?
F37 C23 F73 109(3) . . ?
F55 C93 C82 110(2) . . ?
F55 C93 F147 96(2) . . ?
F55 C93 F149 118(3) . . ?
F147 C93 C82 107(2) . . ?
F149 C93 C82 116(2) . . ?
F149 C93 F147 107(2) . . ?
F102 C47 C82 112.2(14) . . ?
F9 C47 F102 118.1(17) . . ?
F9 C47 C82 101.6(15) . . ?
F9 C47 F145 105.3(18) . . ?
F145 C47 F102 106.6(15) . . ?
F145 C47 C82 112.9(14) . . ?
F93 C3 C36 110.8(8) . . ?
F125 C3 F93 109.9(9) . . ?
F125 C3 F129 103.9(6) . . ?
F125 C3 C36 116.8(6) . . ?
F129 C3 F93 103.0(8) . . ?
F129 C3 C36 111.3(5) . . ?
F75 C3 C36 117.4(18) . . ?
F75 C3 F153 104.1(17) . . ?
F75 C3 F155 116.5(17) . . ?
F153 C3 C36 101.6(6) . . ?
F155 C3 C36 108.0(7) . . ?
F155 C3 F153 107.6(10) . . ?
F19 C97 C36 113.8(17) . . ?
F19 C97 F77 109.1(15) . . ?
F77 C97 C36 106.3(15) . . ?
F39 C97 C36 104.8(13) . . ?
F39 C97 F19 112.9(19) . . ?
F39 C97 F77 109.7(18) . . ?
F151 C49 C36 113.8(14) . . ?
F151 C49 F79 106.5(14) . . ?
F157 C49 C36 108.6(14) . . ?
F157 C49 F151 110.2(14) . . ?
F157 C49 F79 106.4(17) . . ?
F79 C49 C36 111.1(11) . . ?
C36 O2 Al3 145.8(10) . . ?
F30 C25 C14 112.1(11) . . ?
F30 C25 F41 98.2(12) . . ?
F159 C25 F30 121.0(14) . . ?
F159 C25 C14 121.4(14) . . ?
F159 C25 F41 97.3(14) . . ?
F41 C25 C14 98.2(11) . . ?
F23 C103 C64 113(2) . . ?
F23 C103 F165 109(3) . . ?
F23 C103 F85 115(3) . . ?
F165 C103 C64 108(2) . . ?
F165 C103 F85 111(2) . . ?
F85 C103 C64 100(2) . . ?
C64 C13 F83 89(2) . . ?
F167 C13 C64 119(3) . . ?
F167 C13 F83 108(3) . . ?
F167 C13 F43 118(4) . . ?
F43 C13 C64 113(3) . . ?
F43 C13 F83 105(3) . . ?
F21 C105 C64 108(2) . . ?
F21 C105 F169 115(2) . . ?
F21 C105 F171 105(2) . . ?
F169 C105 C64 100(2) . . ?
F171 C105 C64 107(2) . . ?
F171 C105 F169 120(3) . . ?
Fe4 C53 H53 131.3 . . ?
C107 C53 Fe4 70.5(8) . . ?
C107 C53 H53 120.3 . . ?
C107 C53 C55 119.4(12) . . ?
C55 C53 Fe4 70.7(7) . . ?
C55 C53 H53 120.3 . . ?
Fe4 C107 H107 131.2 . . ?
C53 C107 Fe4 71.3(9) . . ?
C53 C107 H107 120.2 . . ?
C53 C107 C109 119.7(15) . . ?
C109 C107 Fe4 70.0(9) . . ?
C109 C107 H107 120.2 . . ?
Fe4 C27 H27 130.3 . . ?
C109 C27 Fe4 70.2(8) . . ?
C109 C27 H27 120.1 . . ?
C109 C27 C111 119.8(13) . . ?
C111 C27 Fe4 72.0(7) . . ?
C111 C27 H27 120.1 . . ?
Fe4 C109 H109 132.0 . . ?
C107 C109 Fe4 70.4(9) . . ?
C107 C109 H109 119.6 . . ?
C27 C109 Fe4 71.0(8) . . ?
C27 C109 C107 120.9(15) . . ?
C27 C109 H109 119.6 . . ?
Fe4 C55 H55 131.9 . . ?
C53 C55 Fe4 70.2(7) . . ?
C53 C55 H55 119.4 . . ?
C111 C55 Fe4 71.6(6) . . ?
C111 C55 C53 121.3(11) . . ?
C111 C55 H55 119.4 . . ?
C91 C111 Fe4 133.3(8) 2_667 . ?
C27 C111 Fe4 69.4(7) . . ?
C27 C111 C55 118.9(12) . . ?
C55 C111 Fe4 69.8(7) . . ?
C64 O17 Al3 147.9(11) . . ?
F88 C113 F173 91(4) . . ?
C58 C113 F88 119(5) . . ?
C58 C113 F173 124(6) . . ?
C58 C113 F11 119(5) . . ?
F11 C113 F88 103(4) . . ?
F11 C113 F173 95(4) . . ?
F87 C57 C58 93(4) . . ?
F175 C57 C58 115(6) . . ?
F175 C57 F87 111(6) . . ?
F175 C57 F179 125(7) . . ?
F179 C57 C58 107(4) . . ?
F179 C57 F87 98(5) . . ?
F177 C115 C58 107(3) . . ?
F177 C115 F89 122(4) . . ?
F177 C115 F45 111(5) . . ?
F89 C115 C58 98(4) . . ?
F89 C115 F45 112(4) . . ?
F45 C115 C58 104(3) . . ?
C14 C45A F135 106.5(3) . . ?
F137 C45A C14 106.32(19) . . ?
F137 C45A F135 87.5(2) . . ?
F137 C45A F81A 124.287(2) . . ?
F81A C45A C14 119.47(19) . . ?
F81A C45A F135 106.5(3) . . ?
C14 C5A F71A 95.5(6) . . ?
F2A C5A C14 109.0(10) . . ?
F2A C5A F17A 92.9(12) . . ?
F2A C5A F71A 103.6(13) . . ?
F17A C5A C14 101.4(6) . . ?
F17A C5A F71A 151.1(9) . . ?

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 C78 C90 C92 51.1(4) . . . . ?
Fe1 C78 C90 C35 -126.5(5) . . . . ?
Fe1 C78 C110 C17 -52.9(4) . . . . ?
Fe1 C90 C92 C114 52.8(4) . . . . ?
Fe1 C92 C114 C17 51.8(4) . . . . ?
Fe1 C110 C17 C114 -52.7(4) . . . . ?
Fe1 C114 C17 C110 52.7(4) . . . . ?
Fe4 C9 C21 C11 53.3(8) . . . . ?
Fe4 C9 C87 C43 -52.4(9) . . . . ?
Fe4 C21 C11 C85 51.9(6) . . . . ?
Fe4 C21 C11 C91 -125.2(9) . . . . ?
Fe4 C85 C43 C87 53.0(9) . . . . ?
Fe4 C85 C11 C21 -51.4(6) . . . . ?
Fe4 C85 C11 C91 126.2(7) . . . . ?
Fe4 C43 C87 C9 52.3(10) . . . . ?
Fe4 C53 C107 C109 -52.5(12) . . . . ?
Fe4 C53 C55 C111 52.3(10) . . . . ?
Fe4 C107 C109 C27 -52.1(12) . . . . ?
Fe4 C27 C109 C107 51.8(12) . . . . ?
Fe4 C27 C111 C91 130.4(12) . . . 2_667 ?
Fe4 C27 C111 C55 -51.2(9) . . . . ?
Fe4 C55 C111 C91 -130.2(8) . . . 2_667 ?
Fe4 C55 C111 C27 51.0(9) . . . . ?
Fe2 C42 C72 C74 -51.1(4) . . . . ?
Fe2 C42 C72 C96 126.4(5) . . . . ?
Fe2 C42 C65 C61 52.2(4) . . . . ?
Fe2 C72 C74 C80 -53.1(4) . . . . ?
Fe2 C74 C80 C61 -51.5(4) . . . . ?
Fe2 C80 C61 C65 -52.9(4) . . . . ?
Fe2 C61 C65 C42 -52.4(4) . . . . ?
Fe3 C46 C94 C108 -52.6(4) . . . . ?
Fe3 C46 C112 C116 53.0(4) . . . . ?
Fe3 C94 C108 C63 -52.4(4) . . . . ?
Fe3 C108 C63 C116 -52.6(4) . . . . ?
Fe3 C112 C116 C63 52.4(4) . . . . ?
Fe3 C116 C63 C108 52.8(4) . . . . ?
Al1 O4 C24 C4 -167.4(4) . . . . ?
Al1 O4 C24 C30 73.6(6) . . . . ?
Al1 O4 C24 C54 -48.3(7) . . . . ?
Al1 O10 C10 C26 -143.3(4) . . . . ?
Al1 O10 C10 C56 -23.2(6) . . . . ?
Al1 O10 C10 C70 98.5(5) . . . . ?
Al1 O16 C18 C50 -67.6(6) . . . . ?
Al1 O16 C18 C76 52.9(7) . . . . ?
Al1 O16 C18 C86 172.0(4) . . . . ?
Al1 O18 C20 C102 -60.6(7) . . . . ?
Al1 O18 C20 C104 61.4(6) . . . . ?
Al1 O18 C20 C69 -179.3(4) . . . . ?
Al4 O1 C22 C28 52.5(7) . . . . ?
Al4 O1 C22 C40 172.5(4) . . . . ?
Al4 O1 C22 C48 -69.5(6) . . . . ?
Al4 O6 C1 C52 -98.5(5) . . . . ?
Al4 O6 C1 C60 22.6(6) . . . . ?
Al4 O6 C1 C66 142.4(4) . . . . ?
Al4 O8 C6 C100 -59.8(7) . . . . ?
Al4 O8 C6 C2 60.6(6) . . . . ?
Al4 O8 C6 C79 178.2(4) . . . . ?
Al4 O19 C32 C44 176.1(4) . . . . ?
Al4 O19 C32 C62 -63.6(7) . . . . ?
Al4 O19 C32 C88 56.7(7) . . . . ?
Al2 O12 C8 C29 18.7(7) . . . . ?
Al2 O12 C8 C71 -99.1(6) . . . . ?
Al2 O12 C8 C73 140.4(5) . . . . ?
Al2 O14 C58 C68 -79.7(7) . . . . ?
Al2 O14 C58 C84 161.7(5) . . . . ?
Al2 O14 C58 C106 43.3(8) . . . . ?
Al2 O14 C58 C113 -67(4) . . . . ?
Al2 O14 C58 C57 175(3) . . . . ?
Al2 O14 C58 C115 69(2) . . . . ?
Al2 O5 C16 C59 64.5(6) . . . . ?
Al2 O5 C16 C19 -178.0(4) . . . . ?
Al2 O5 C16 C77 -58.4(7) . . . . ?
Al2 O3 C12 C34 176.3(5) . . . . ?
Al2 O3 C12 C38 -63.3(7) . . . . ?
Al2 O3 C12 C98 58.1(7) . . . . ?
Al3 O11 C14 C5 -103.8(7) . . . . ?
Al3 O11 C14 C83 13.7(9) . . . . ?
Al3 O11 C14 C45 141.9(7) . . . . ?
Al3 O11 C14 C25 -11.4(10) . . . . ?
Al3 O11 C14 C45A 113.1(5) . . . . ?
Al3 O11 C14 C5A -122.3(5) . . . . ?
Al3 O13 C36 C39 -176.2(9) . . . . ?
Al3 O13 C36 C89 56.2(12) . . . . ?
Al3 O13 C36 C3 -61.7(11) . . . . ?
Al3 O7 C82 C31 -149.1(7) . . . . ?
Al3 O7 C82 C75 -24.5(10) . . . . ?
Al3 O7 C82 C81 97.3(8) . . . . ?
Al3 O7 C82 C23 -160.5(17) . . . . ?
Al3 O7 C82 C93 -41.4(14) . . . . ?
Al3 O7 C82 C47 70.2(12) . . . . ?
Al3 O15 C64 C67 170.1(9) . . . . ?
Al3 O15 C64 C37 -66.9(11) . . . . ?
Al3 O15 C64 C41 56.2(11) . . . . ?
O1 Al4 O6 C1 52.2(5) . . . . ?
O1 Al4 O8 C6 80.7(5) . . . . ?
O1 Al4 O19 C32 150.9(5) . . . . ?
O1 C22 C28 F48 164.0(4) . . . . ?
O1 C22 C28 F74 43.2(5) . . . . ?
O1 C22 C28 F92 -77.2(5) . . . . ?
O1 C22 C40 F36 44.7(5) . . . . ?
O1 C22 C40 F44 165.0(4) . . . . ?
O1 C22 C40 F98 -76.0(5) . . . . ?
O1 C22 C48 F90 46.6(5) . . . . ?
O1 C22 C48 F120 -73.9(4) . . . . ?
O1 C22 C48 F126 166.4(4) . . . . ?
F1 C4 C24 O4 163.9(3) . . . . ?
F1 C4 C24 C30 -76.7(5) . . . . ?
F1 C4 C24 C54 43.5(5) . . . . ?
F4 C4 C24 O4 43.9(5) . . . . ?
F4 C4 C24 C30 163.2(3) . . . . ?
F4 C4 C24 C54 -76.6(4) . . . . ?
F6 C4 C24 O4 -77.4(4) . . . . ?
F6 C4 C24 C30 42.0(4) . . . . ?
F6 C4 C24 C54 162.2(3) . . . . ?
O4 Al1 O10 C10 76.8(5) . . . . ?
O4 Al1 O16 C18 164.0(5) . . . . ?
O4 Al1 O18 C20 40.4(6) . . . . ?
O4 C24 C30 F38 40.0(5) . . . . ?
O4 C24 C30 F80 159.7(4) . . . . ?
O4 C24 C30 F106 -80.6(5) . . . . ?
O4 C24 C54 F56 165.4(4) . . . . ?
O4 C24 C54 F70 -74.4(4) . . . . ?
O4 C24 C54 F82 45.2(5) . . . . ?
O6 Al4 O1 C22 -161.5(5) . . . . ?
O6 Al4 O8 C6 -38.3(5) . . . . ?
O6 Al4 O19 C32 -89.8(6) . . . . ?
O6 C1 C52 F52 -43.5(5) . . . . ?
O6 C1 C52 F112 -162.9(4) . . . . ?
O6 C1 C52 F118 75.5(4) . . . . ?
O6 C1 C60 F8 -165.5(3) . . . . ?
O6 C1 C60 F26 75.7(4) . . . . ?
O6 C1 C60 F76 -43.4(5) . . . . ?
O6 C1 C66 F28 74.6(5) . . . . ?
O6 C1 C66 F62 -165.1(4) . . . . ?
O6 C1 C66 F84 -43.0(5) . . . . ?
O8 Al4 O1 C22 80.2(6) . . . . ?
O8 Al4 O6 C1 173.3(5) . . . . ?
O8 Al4 O19 C32 28.8(6) . . . . ?
O8 C6 C100 F160 162.5(5) . . . . ?
O8 C6 C100 F172 41.9(6) . . . . ?
O8 C6 C100 F111 -76.7(5) . . . . ?
O8 C6 C2 F162 39.1(6) . . . . ?
O8 C6 C2 F164 160.0(4) . . . . ?
O8 C6 C2 F180 -80.2(5) . . . . ?
O8 C6 C79 F97 162.2(5) . . . . ?
O8 C6 C79 F57 -76.8(5) . . . . ?
O8 C6 C79 F117 44.2(6) . . . . ?
O10 Al1 O4 C24 77.6(5) . . . . ?
O10 Al1 O16 C18 41.9(5) . . . . ?
O10 Al1 O18 C20 162.3(5) . . . . ?
O10 C10 C26 F10 -42.8(4) . . . . ?
O10 C10 C26 F34 -161.6(3) . . . . ?
O10 C10 C26 F58 76.7(5) . . . . ?
O10 C10 C56 F40 -161.5(3) . . . . ?
O10 C10 C56 F94 -40.0(5) . . . . ?
O10 C10 C56 F122 79.0(5) . . . . ?
O10 C10 C70 F24 -164.9(4) . . . . ?
O10 C10 C70 F32 74.7(5) . . . . ?
O10 C10 C70 F116 -44.3(5) . . . . ?
O12 Al2 O14 C58 -156.1(6) . . . . ?
O12 Al2 O5 C16 -37.5(5) . . . . ?
O12 Al2 O3 C12 -88.0(6) . . . . ?
O12 C8 C29 F14 -170.8(4) . . . . ?
O12 C8 C29 F25 -39.1(6) . . . . ?
O12 C8 C29 F109 75.9(5) . . . . ?
O12 C8 C71 F95 -162.2(4) . . . . ?
O12 C8 C71 F99 -41.7(6) . . . . ?
O12 C8 C71 F27 77.3(5) . . . . ?
O12 C8 C73 F146 -165.0(5) . . . . ?
O12 C8 C73 F13 -35.4(7) . . . . ?
O12 C8 C73 F59 77.4(5) . . . . ?
O14 Al2 O12 C8 50.5(6) . . . . ?
O14 Al2 O5 C16 81.2(5) . . . . ?
O14 Al2 O3 C12 152.1(6) . . . . ?
O14 C58 C68 F88 169.3(4) . . . . ?
O14 C58 C68 F136 49.3(7) . . . . ?
O14 C58 C68 F156 -70.9(5) . . . . ?
O14 C58 C84 F142 45.9(6) . . . . ?
O14 C58 C84 F150 -74.4(6) . . . . ?
O14 C58 C84 F181 165.1(5) . . . . ?
O14 C58 C106 F170 164.5(5) . . . . ?
O14 C58 C106 F174 42.9(6) . . . . ?
O14 C58 C106 F49 -77.0(5) . . . . ?
O14 C58 C113 F88 -175(5) . . . . ?
O14 C58 C113 F173 71(7) . . . . ?
O14 C58 C113 F11 -48(7) . . . . ?
O14 C58 C57 F87 34(3) . . . . ?
O14 C58 C57 F175 -81(6) . . . . ?
O14 C58 C57 F179 134(4) . . . . ?
O14 C58 C115 F177 148(2) . . . . ?
O14 C58 C115 F89 20(4) . . . . ?
O14 C58 C115 F45 -95(4) . . . . ?
O16 Al1 O4 C24 -40.9(6) . . . . ?
O16 Al1 O10 C10 -164.0(4) . . . . ?
O16 Al1 O18 C20 -79.1(5) . . . . ?
O16 C18 C50 F22 79.1(4) . . . . ?
O16 C18 C50 F96 -40.5(5) . . . . ?
O16 C18 C50 F130 -161.1(4) . . . . ?
O16 C18 C76 F12 -44.4(5) . . . . ?
O16 C18 C76 F66 -163.7(4) . . . . ?
O16 C18 C76 F114 76.3(5) . . . . ?
O16 C18 C86 F72 -164.1(4) . . . . ?
O16 C18 C86 F108 -44.9(5) . . . . ?
O16 C18 C86 F134 75.7(5) . . . . ?
O18 Al1 O4 C24 -163.7(5) . . . . ?
O18 Al1 O10 C10 -41.4(5) . . . . ?
O18 Al1 O16 C18 -77.2(5) . . . . ?
O18 C20 C102 F148 -160.7(4) . . . . ?
O18 C20 C102 F158 79.2(5) . . . . ?
O18 C20 C102 F178 -40.4(6) . . . . ?
O18 C20 C104 F86 -165.5(3) . . . . ?
O18 C20 C104 F154 -44.7(5) . . . . ?
O18 C20 C104 F91 75.3(5) . . . . ?
O18 C20 C69 F166 -164.4(4) . . . . ?
O18 C20 C69 F176 -45.7(5) . . . . ?
O18 C20 C69 F103 75.3(5) . . . . ?
O19 Al4 O1 C22 -40.4(6) . . . . ?
O19 Al4 O6 C1 -66.9(5) . . . . ?
O19 Al4 O8 C6 -159.5(4) . . . . ?
O19 C32 C44 F46 -44.6(5) . . . . ?
O19 C32 C44 F50 -163.9(4) . . . . ?
O19 C32 C44 F60 76.0(5) . . . . ?
O19 C32 C62 F20 79.2(4) . . . . ?
O19 C32 C62 F42 -160.6(3) . . . . ?
O19 C32 C62 F138 -41.0(5) . . . . ?
O19 C32 C88 F16 -46.2(5) . . . . ?
O19 C32 C88 F18 75.0(5) . . . . ?
O19 C32 C88 F68 -166.1(4) . . . . ?
O5 Al2 O12 C8 170.9(5) . . . . ?
O5 Al2 O14 C58 85.8(6) . . . . ?
O5 Al2 O3 C12 30.9(7) . . . . ?
O5 C16 C59 F104 159.0(4) . . . . ?
O5 C16 C59 F144 36.4(6) . . . . ?
O5 C16 C59 F47 -81.8(5) . . . . ?
O5 C16 C19 F78 163.7(4) . . . . ?
O5 C16 C19 F51 43.6(6) . . . . ?
O5 C16 C19 F107 -77.7(5) . . . . ?
O5 C16 C77 F101 43.8(7) . . . . ?
O5 C16 C77 F53 162.6(5) . . . . ?
O5 C16 C77 F115 -76.3(6) . . . . ?
O11 Al3 O13 C36 -164.1(9) . . . . ?
O11 Al3 O7 C82 -27.5(7) . . . . ?
O11 Al3 O15 C64 -87.1(9) . . . . ?
O11 Al3 O2 C36 96.4(16) . . . . ?
O11 Al3 O17 C64 177(2) . . . . ?
O11 C14 C5 F2 -52.7(9) . . . . ?
O11 C14 C5 F17 -172.1(6) . . . . ?
O11 C14 C5 F71 88.0(7) . . . . ?
O11 C14 C83 F30 -171.7(7) . . . . ?
O11 C14 C83 F119 -33.2(12) . . . . ?
O11 C14 C83 F143 79.8(6) . . . . ?
O11 C14 C45 F135 -162.7(7) . . . . ?
O11 C14 C45 F141 74.1(8) . . . . ?
O11 C14 C45 F81 -38.0(9) . . . . ?
O11 C14 C25 F30 156.1(9) . . . . ?
O11 C14 C25 F159 -50.0(18) . . . . ?
O11 C14 C25 F41 53.8(12) . . . . ?
O11 C14 C45A F135 163.2(3) . . . . ?
O11 C14 C45A F137 70.9(3) . . . . ?
O11 C14 C45A F81A -76.2(3) . . . . ?
O11 C14 C5A F2A -60.2(12) . . . . ?
O11 C14 C5A F17A -157.3(7) . . . . ?
O11 C14 C5A F71A 46.2(7) . . . . ?
O3 Al2 O12 C8 -69.3(5) . . . . ?
O3 Al2 O14 C58 -34.3(6) . . . . ?
O3 Al2 O5 C16 -159.0(5) . . . . ?
O3 C12 C34 F64 -42.5(5) . . . . ?
O3 C12 C34 F124 -161.1(4) . . . . ?
O3 C12 C34 F132 77.8(5) . . . . ?
O3 C12 C38 F54 78.9(4) . . . . ?
O3 C12 C38 F140 -161.5(4) . . . . ?
O3 C12 C38 F168 -40.8(5) . . . . ?
O3 C12 C98 F100 -45.2(5) . . . . ?
O3 C12 C98 F110 73.4(5) . . . . ?
O3 C12 C98 F152 -165.1(4) . . . . ?
O13 Al3 O11 C14 60.5(7) . . . . ?
O13 Al3 O7 C82 87.4(7) . . . . ?
O13 Al3 O15 C64 154.8(9) . . . . ?
O13 C36 C39 F61 -80.6(9) . . . . ?
O13 C36 C39 F127 163.0(6) . . . . ?
O13 C36 C39 F33 40.0(10) . . . . ?
O13 C36 C89 F15 48.5(9) . . . . ?
O13 C36 C89 F69 -74.1(8) . . . . ?
O13 C36 C89 F139 165.7(7) . . . . ?
O13 C36 C3 F93 -69.3(9) . . . . ?
O13 C36 C3 F125 163.8(6) . . . . ?
O13 C36 C3 F129 44.6(7) . . . . ?
O7 Al3 O11 C14 177.3(6) . . . . ?
O7 Al3 O13 C36 79.2(10) . . . . ?
O7 Al3 O15 C64 35.5(10) . . . . ?
O7 Al3 O2 C36 -37.2(19) . . . . ?
O7 Al3 O17 C64 -72(2) . . . . ?
O7 C82 C31 F128 -166.5(7) . . . . ?
O7 C82 C31 F65 -41.3(10) . . . . ?
O7 C82 C31 F67 78.4(11) . . . . ?
O7 C82 C75 F55 -164.0(7) . . . . ?
O7 C82 C75 F131 -39.9(11) . . . . ?
O7 C82 C75 F35 78.6(8) . . . . ?
O7 C82 C81 F102 -164.1(6) . . . . ?
O7 C82 C81 F123 75.9(8) . . . . ?
O7 C82 C81 F31 -47.4(10) . . . . ?
O7 C82 C23 F128 179(2) . . . . ?
O7 C82 C23 F73 -75(2) . . . . ?
O7 C82 C23 F37 44(4) . . . . ?
O7 C82 C93 F55 174.6(16) . . . . ?
O7 C82 C93 F147 -82(2) . . . . ?
O7 C82 C93 F149 38(3) . . . . ?
O7 C82 C47 F102 161.0(11) . . . . ?
O7 C82 C47 F9 34.0(18) . . . . ?
O7 C82 C47 F145 -78.4(14) . . . . ?
O15 Al3 O11 C14 -59.3(7) . . . . ?
O15 Al3 O13 C36 -40.8(10) . . . . ?
O15 Al3 O7 C82 -153.3(7) . . . . ?
O15 C64 C67 F23 -39.0(9) . . . . ?
O15 C64 C67 F3 -166.0(8) . . . . ?
O15 C64 C67 F121 75.7(8) . . . . ?
O15 C64 C37 F105 74.5(9) . . . . ?
O15 C64 C37 F7 -160.2(6) . . . . ?
O15 C64 C37 F133 -43.0(10) . . . . ?
O15 C64 C41 F113 -46.3(7) . . . . ?
O15 C64 C41 F29 71.9(7) . . . . ?
O15 C64 C41 F63 -165.6(5) . . . . ?
C4 C24 C30 F38 -77.9(4) . . . . ?
C4 C24 C30 F80 41.9(5) . . . . ?
C4 C24 C30 F106 161.5(3) . . . . ?
C4 C24 C54 F56 -76.4(5) . . . . ?
C4 C24 C54 F70 43.8(5) . . . . ?
C4 C24 C54 F82 163.4(4) . . . . ?
C26 C10 C56 F40 -41.9(5) . . . . ?
C26 C10 C56 F94 79.5(5) . . . . ?
C26 C10 C56 F122 -161.4(4) . . . . ?
C26 C10 C70 F24 77.4(5) . . . . ?
C26 C10 C70 F32 -43.1(5) . . . . ?
C26 C10 C70 F116 -162.0(4) . . . . ?
C28 C22 C40 F36 165.8(4) . . . . ?
C28 C22 C40 F44 -74.0(5) . . . . ?
C28 C22 C40 F98 45.1(5) . . . . ?
C28 C22 C48 F90 -76.6(4) . . . . ?
C28 C22 C48 F120 163.0(3) . . . . ?
C28 C22 C48 F126 43.2(5) . . . . ?
C30 C24 C54 F56 43.4(5) . . . . ?
C30 C24 C54 F70 163.7(3) . . . . ?
C30 C24 C54 F82 -76.7(5) . . . . ?
C34 C12 C38 F54 -162.1(4) . . . . ?
C34 C12 C38 F140 -42.5(5) . . . . ?
C34 C12 C38 F168 78.2(5) . . . . ?
C34 C12 C98 F100 -162.6(4) . . . . ?
C34 C12 C98 F110 -44.1(5) . . . . ?
C34 C12 C98 F152 77.4(5) . . . . ?
C38 C12 C34 F64 -163.8(3) . . . . ?
C38 C12 C34 F124 77.6(5) . . . . ?
C38 C12 C34 F132 -43.5(5) . . . . ?
C38 C12 C98 F100 77.3(5) . . . . ?
C38 C12 C98 F110 -164.1(4) . . . . ?
C38 C12 C98 F152 -42.6(5) . . . . ?
C40 C22 C28 F48 46.2(5) . . . . ?
C40 C22 C28 F74 -74.6(4) . . . . ?
C40 C22 C28 F92 165.0(4) . . . . ?
C40 C22 C48 F90 162.8(4) . . . . ?
C40 C22 C48 F120 42.4(5) . . . . ?
C40 C22 C48 F126 -77.4(5) . . . . ?
C42 C72 C74 Fe2 51.2(4) . . . . ?
C42 C72 C74 C80 -1.9(7) . . . . ?
C44 C32 C62 F20 -161.9(3) . . . . ?
C44 C32 C62 F42 -41.7(4) . . . . ?
C44 C32 C62 F138 77.9(5) . . . . ?
C44 C32 C88 F16 -164.4(4) . . . . ?
C44 C32 C88 F18 -43.2(5) . . . . ?
C44 C32 C88 F68 75.7(5) . . . . ?
C46 C94 C108 Fe3 53.3(4) . . . . ?
C46 C94 C108 C63 1.0(8) . . . . ?
C46 C112 C116 Fe3 -53.8(4) . . . . ?
C46 C112 C116 C63 -1.4(8) . . . . ?
C48 C22 C28 F48 -73.9(4) . . . . ?
C48 C22 C28 F74 165.3(3) . . . . ?
C48 C22 C28 F92 44.9(4) . . . . ?
C48 C22 C40 F36 -73.8(5) . . . . ?
C48 C22 C40 F44 46.4(5) . . . . ?
C48 C22 C40 F98 165.5(4) . . . . ?
C50 C18 C76 F12 77.8(5) . . . . ?
C50 C18 C76 F66 -41.5(5) . . . . ?
C50 C18 C76 F114 -161.6(4) . . . . ?
C50 C18 C86 F72 74.5(5) . . . . ?
C50 C18 C86 F108 -166.3(3) . . . . ?
C50 C18 C86 F134 -45.7(5) . . . . ?
C52 C1 C60 F8 -43.8(5) . . . . ?
C52 C1 C60 F26 -162.7(4) . . . . ?
C52 C1 C60 F76 78.2(5) . . . . ?
C52 C1 C66 F28 -45.1(5) . . . . ?
C52 C1 C66 F62 75.3(5) . . . . ?
C52 C1 C66 F84 -162.7(4) . . . . ?
C54 C24 C30 F38 162.6(3) . . . . ?
C54 C24 C30 F80 -77.7(5) . . . . ?
C54 C24 C30 F106 42.0(4) . . . . ?
C56 C10 C26 F10 -165.1(4) . . . . ?
C56 C10 C26 F34 76.0(4) . . . . ?
C56 C10 C26 F58 -45.6(5) . . . . ?
C56 C10 C70 F24 -41.3(5) . . . . ?
C56 C10 C70 F32 -161.8(4) . . . . ?
C56 C10 C70 F116 79.2(5) . . . . ?
C60 C1 C52 F52 -166.3(4) . . . . ?
C60 C1 C52 F112 74.3(5) . . . . ?
C60 C1 C52 F118 -47.3(5) . . . . ?
C60 C1 C66 F28 -163.5(4) . . . . ?
C60 C1 C66 F62 -43.2(5) . . . . ?
C60 C1 C66 F84 78.9(5) . . . . ?
C62 C32 C44 F46 -165.2(3) . . . . ?
C62 C32 C44 F50 75.4(5) . . . . ?
C62 C32 C44 F60 -44.6(4) . . . . ?
C62 C32 C88 F16 75.0(5) . . . . ?
C62 C32 C88 F18 -163.7(4) . . . . ?
C62 C32 C88 F68 -44.9(5) . . . . ?
C66 C1 C52 F52 75.5(5) . . . . ?
C66 C1 C52 F112 -43.9(5) . . . . ?
C66 C1 C52 F118 -165.6(4) . . . . ?
C66 C1 C60 F8 74.6(4) . . . . ?
C66 C1 C60 F26 -44.2(5) . . . . ?
C66 C1 C60 F76 -163.4(4) . . . . ?
C68 C58 C84 F142 -72.8(6) . . . . ?
C68 C58 C84 F150 166.9(5) . . . . ?
C68 C58 C84 F181 46.3(7) . . . . ?
C68 C58 C106 F170 -72.8(6) . . . . ?
C68 C58 C106 F174 165.6(4) . . . . ?
C68 C58 C106 F49 45.7(5) . . . . ?
C70 C10 C26 F10 76.0(5) . . . . ?
C70 C10 C26 F34 -42.9(5) . . . . ?
C70 C10 C26 F58 -164.5(4) . . . . ?
C70 C10 C56 F40 76.7(5) . . . . ?
C70 C10 C56 F94 -161.9(4) . . . . ?
C70 C10 C56 F122 -42.8(5) . . . . ?
C72 C42 C65 Fe2 -52.7(4) . . . . ?
C72 C42 C65 C61 -0.5(7) . . . . ?
C72 C74 C80 Fe2 53.6(4) . . . . ?
C72 C74 C80 C61 2.2(7) . . . . ?
C74 C80 C61 Fe2 51.3(4) . . . . ?
C74 C80 C61 C65 -1.6(8) . . . . ?
C76 C18 C50 F22 -42.6(5) . . . . ?
C76 C18 C50 F96 -162.1(4) . . . . ?
C76 C18 C50 F130 77.3(5) . . . . ?
C76 C18 C86 F72 -44.1(5) . . . . ?
C76 C18 C86 F108 75.2(4) . . . . ?
C76 C18 C86 F134 -164.3(4) . . . . ?
C78 C90 C92 Fe1 -51.0(4) . . . . ?
C78 C90 C92 C114 1.8(7) . . . . ?
C78 C110 C17 Fe1 52.9(4) . . . . ?
C78 C110 C17 C114 0.1(7) . . . . ?
C80 C61 C65 Fe2 53.2(4) . . . . ?
C80 C61 C65 C42 0.8(8) . . . . ?
C84 C58 C68 F88 -74.4(6) . . . . ?
C84 C58 C68 F136 165.6(5) . . . . ?
C84 C58 C68 F156 45.3(6) . . . . ?
C84 C58 C106 F170 47.7(6) . . . . ?
C84 C58 C106 F174 -73.9(5) . . . . ?
C84 C58 C106 F49 166.2(4) . . . . ?
C86 C18 C50 F22 -161.5(3) . . . . ?
C86 C18 C50 F96 79.0(4) . . . . ?
C86 C18 C50 F130 -41.7(5) . . . . ?
C86 C18 C76 F12 -162.9(4) . . . . ?
C86 C18 C76 F66 77.8(5) . . . . ?
C86 C18 C76 F114 -42.3(5) . . . . ?
C88 C32 C44 F46 75.0(4) . . . . ?
C88 C32 C44 F50 -44.4(5) . . . . ?
C88 C32 C44 F60 -164.4(4) . . . . ?
C88 C32 C62 F20 -41.7(5) . . . . ?
C88 C32 C62 F42 78.5(4) . . . . ?
C88 C32 C62 F138 -161.9(4) . . . . ?
C90 C78 C110 Fe1 53.0(4) . . . . ?
C90 C78 C110 C17 0.0(7) . . . . ?
C90 C92 C114 Fe1 -53.4(4) . . . . ?
C90 C92 C114 C17 -1.7(7) . . . . ?
C92 C114 C17 Fe1 -52.1(4) . . . . ?
C92 C114 C17 C110 0.7(7) . . . . ?
C94 C46 C112 Fe3 -50.9(4) . . . . ?
C94 C46 C112 C116 2.1(7) . . . . ?
C94 C108 C63 Fe3 52.4(4) . . . . ?
C94 C108 C63 C116 -0.2(7) . . . . ?
C96 C72 C74 Fe2 -126.2(5) . . . . ?
C96 C72 C74 C80 -179.3(5) . . . . ?
C98 C12 C34 F64 76.4(5) . . . . ?
C98 C12 C34 F124 -42.1(6) . . . . ?
C98 C12 C34 F132 -163.2(4) . . . . ?
C98 C12 C38 F54 -42.7(5) . . . . ?
C98 C12 C38 F140 76.9(5) . . . . ?
C98 C12 C38 F168 -162.4(4) . . . . ?
C100 C6 C2 F162 161.7(4) . . . . ?
C100 C6 C2 F164 -77.4(5) . . . . ?
C100 C6 C2 F180 42.5(5) . . . . ?
C100 C6 C79 F97 39.7(7) . . . . ?
C100 C6 C79 F57 160.7(5) . . . . ?
C100 C6 C79 F117 -78.3(6) . . . . ?
C102 C20 C104 F86 -42.4(5) . . . . ?
C102 C20 C104 F154 78.5(5) . . . . ?
C102 C20 C104 F91 -161.5(4) . . . . ?
C102 C20 C69 F166 75.6(5) . . . . ?
C102 C20 C69 F176 -165.8(4) . . . . ?
C102 C20 C69 F103 -44.8(6) . . . . ?
C104 C20 C102 F148 76.0(6) . . . . ?
C104 C20 C102 F158 -44.1(5) . . . . ?
C104 C20 C102 F178 -163.7(4) . . . . ?
C104 C20 C69 F166 -43.8(6) . . . . ?
C104 C20 C69 F176 74.8(5) . . . . ?
C104 C20 C69 F103 -164.2(4) . . . . ?
C106 C58 C68 F88 45.6(6) . . . . ?
C106 C58 C68 F136 -74.4(6) . . . . ?
C106 C58 C68 F156 165.3(4) . . . . ?
C106 C58 C84 F142 166.2(5) . . . . ?
C106 C58 C84 F150 45.9(6) . . . . ?
C106 C58 C84 F181 -74.6(6) . . . . ?
C110 C78 C90 Fe1 -52.0(4) . . . . ?
C110 C78 C90 C92 -1.0(7) . . . . ?
C110 C78 C90 C35 -178.6(5) . . . . ?
C112 C46 C94 Fe3 50.8(4) . . . . ?
C112 C46 C94 C108 -1.9(7) . . . . ?
C112 C116 C63 Fe3 -52.3(4) . . . . ?
C112 C116 C63 C108 0.4(8) . . . . ?
C29 C8 C71 F95 77.3(5) . . . . ?
C29 C8 C71 F99 -162.2(5) . . . . ?
C29 C8 C71 F27 -43.2(6) . . . . ?
C29 C8 C73 F146 -42.5(7) . . . . ?
C29 C8 C73 F13 87.1(6) . . . . ?
C29 C8 C73 F59 -160.1(5) . . . . ?
C59 C16 C19 F78 -77.1(5) . . . . ?
C59 C16 C19 F51 162.8(5) . . . . ?
C59 C16 C19 F107 41.5(6) . . . . ?
C59 C16 C77 F101 -79.5(6) . . . . ?
C59 C16 C77 F53 39.3(7) . . . . ?
C59 C16 C77 F115 160.4(4) . . . . ?
C31 C82 C75 F55 -42.6(11) . . . . ?
C31 C82 C75 F131 81.4(10) . . . . ?
C31 C82 C75 F35 -160.1(8) . . . . ?
C31 C82 C81 F102 81.4(10) . . . . ?
C31 C82 C81 F123 -38.6(10) . . . . ?
C31 C82 C81 F31 -161.8(10) . . . . ?
C2 C6 C100 F160 40.7(6) . . . . ?
C2 C6 C100 F172 -79.9(5) . . . . ?
C2 C6 C100 F111 161.5(4) . . . . ?
C2 C6 C79 F97 -78.7(6) . . . . ?
C2 C6 C79 F57 42.3(6) . . . . ?
C2 C6 C79 F117 163.3(5) . . . . ?
C65 C42 C72 Fe2 52.1(4) . . . . ?
C65 C42 C72 C74 1.1(7) . . . . ?
C65 C42 C72 C96 178.5(5) . . . . ?
C33 C46 C94 Fe3 -126.8(5) . . . . ?
C33 C46 C94 C108 -179.4(5) . . . . ?
C33 C46 C112 Fe3 126.6(5) . . . . ?
C33 C46 C112 C116 179.6(5) . . . . ?
C67 C64 C37 F105 -164.6(8) . . . . ?
C67 C64 C37 F7 -39.3(9) . . . . ?
C67 C64 C37 F133 77.9(9) . . . . ?
C67 C64 C41 F113 -161.9(6) . . . . ?
C67 C64 C41 F29 -43.6(8) . . . . ?
C67 C64 C41 F63 78.9(7) . . . . ?
C69 C20 C102 F148 -43.4(6) . . . . ?
C69 C20 C102 F158 -163.5(4) . . . . ?
C69 C20 C102 F178 76.9(5) . . . . ?
C69 C20 C104 F86 76.8(5) . . . . ?
C69 C20 C104 F154 -162.3(4) . . . . ?
C69 C20 C104 F91 -42.3(5) . . . . ?
C35 C90 C92 Fe1 126.6(5) . . . . ?
C35 C90 C92 C114 179.4(5) . . . . ?
C71 C8 C29 F14 -51.9(6) . . . . ?
C71 C8 C29 F25 79.8(6) . . . . ?
C71 C8 C29 F109 -165.1(4) . . . . ?
C71 C8 C73 F146 75.3(7) . . . . ?
C71 C8 C73 F13 -155.1(5) . . . . ?
C71 C8 C73 F59 -42.2(6) . . . . ?
C9 C21 C11 Fe4 -52.4(9) . . . . ?
C9 C21 C11 C85 -0.4(13) . . . . ?
C9 C21 C11 C91 -177.6(10) . . . . ?
C73 C8 C29 F14 67.9(6) . . . . ?
C73 C8 C29 F25 -160.4(5) . . . . ?
C73 C8 C29 F109 -45.3(6) . . . . ?
C73 C8 C71 F95 -42.3(6) . . . . ?
C73 C8 C71 F99 78.2(6) . . . . ?
C73 C8 C71 F27 -162.7(5) . . . . ?
C37 C64 C67 F23 -163.4(7) . . . . ?
C37 C64 C67 F3 69.6(10) . . . . ?
C37 C64 C67 F121 -48.6(8) . . . . ?
C37 C64 C41 F113 79.2(8) . . . . ?
C37 C64 C41 F29 -162.6(7) . . . . ?
C37 C64 C41 F63 -40.1(8) . . . . ?
C75 C82 C31 F128 69.3(10) . . . . ?
C75 C82 C31 F65 -165.5(8) . . . . ?
C75 C82 C31 F67 -45.8(13) . . . . ?
C75 C82 C81 F102 -41.1(9) . . . . ?
C75 C82 C81 F123 -161.1(8) . . . . ?
C75 C82 C81 F31 75.7(10) . . . . ?
C19 C16 C59 F104 42.5(6) . . . . ?
C19 C16 C59 F144 -80.1(5) . . . . ?
C19 C16 C59 F47 161.7(4) . . . . ?
C19 C16 C77 F101 161.7(5) . . . . ?
C19 C16 C77 F53 -79.5(7) . . . . ?
C19 C16 C77 F115 41.5(5) . . . . ?
C77 C16 C59 F104 -77.2(5) . . . . ?
C77 C16 C59 F144 160.2(4) . . . . ?
C77 C16 C59 F47 42.0(6) . . . . ?
C77 C16 C19 F78 42.8(6) . . . . ?
C77 C16 C19 F51 -77.2(6) . . . . ?
C77 C16 C19 F107 161.4(4) . . . . ?
C39 C36 C89 F15 -74.9(9) . . . . ?
C39 C36 C89 F69 162.5(7) . . . . ?
C39 C36 C89 F139 42.3(11) . . . . ?
C39 C36 C3 F93 46.4(9) . . . . ?
C39 C36 C3 F125 -80.5(8) . . . . ?
C39 C36 C3 F129 160.4(7) . . . . ?
C79 C6 C100 F160 -77.7(6) . . . . ?
C79 C6 C100 F172 161.7(5) . . . . ?
C79 C6 C100 F111 43.2(5) . . . . ?
C79 C6 C2 F162 -78.0(5) . . . . ?
C79 C6 C2 F164 42.9(6) . . . . ?
C79 C6 C2 F180 162.7(5) . . . . ?
C5 C14 C83 F30 -57.5(10) . . . . ?
C5 C14 C83 F119 81.0(11) . . . . ?
C5 C14 C83 F143 -166.0(5) . . . . ?
C5 C14 C45 F135 85.0(10) . . . . ?
C5 C14 C45 F141 -38.2(9) . . . . ?
C5 C14 C45 F81 -150.3(7) . . . . ?
C81 C82 C31 F128 -51.4(11) . . . . ?
C81 C82 C31 F65 73.7(10) . . . . ?
C81 C82 C31 F67 -166.6(9) . . . . ?
C81 C82 C75 F55 75.6(10) . . . . ?
C81 C82 C75 F131 -160.4(8) . . . . ?
C81 C82 C75 F35 -41.9(10) . . . . ?
C41 C64 C67 F23 79.1(8) . . . . ?
C41 C64 C67 F3 -47.9(10) . . . . ?
C41 C64 C67 F121 -166.2(6) . . . . ?
C41 C64 C37 F105 -49.7(10) . . . . ?
C41 C64 C37 F7 75.6(8) . . . . ?
C41 C64 C37 F133 -167.2(7) . . . . ?
C83 C14 C5 F2 -172.2(8) . . . . ?
C83 C14 C5 F17 68.5(8) . . . . ?
C83 C14 C5 F71 -31.5(9) . . . . ?
C83 C14 C45 F135 -35.5(11) . . . . ?
C83 C14 C45 F141 -158.8(7) . . . . ?
C83 C14 C45 F81 89.2(9) . . . . ?
C21 C9 C87 Fe4 52.4(10) . . . . ?
C21 C9 C87 C43 -0.1(17) . . . . ?
C85 C43 C87 Fe4 -53.3(9) . . . . ?
C85 C43 C87 C9 -1.0(16) . . . . ?
C43 C85 C11 Fe4 50.8(8) . . . . ?
C43 C85 C11 C21 -0.6(12) . . . . ?
C43 C85 C11 C91 177.0(8) . . . . ?
C87 C9 C21 Fe4 -52.5(10) . . . . ?
C87 C9 C21 C11 0.8(17) . . . . ?
C11 C85 C43 Fe4 -51.7(8) . . . . ?
C11 C85 C43 C87 1.3(15) . . . . ?
C89 C36 C39 F61 45.1(11) . . . . ?
C89 C36 C39 F127 -71.3(9) . . . . ?
C89 C36 C39 F33 165.7(8) . . . . ?
C89 C36 C3 F93 169.3(8) . . . . ?
C89 C36 C3 F125 42.5(8) . . . . ?
C89 C36 C3 F129 -76.7(7) . . . . ?
C45 C14 C5 F2 64.5(10) . . . . ?
C45 C14 C5 F17 -54.9(9) . . . . ?
C45 C14 C5 F71 -154.8(8) . . . . ?
C45 C14 C83 F30 61.7(11) . . . . ?
C45 C14 C83 F119 -159.9(10) . . . . ?
C45 C14 C83 F143 -46.8(8) . . . . ?
C23 C82 C93 F55 -65(3) . . . . ?
C23 C82 C93 F147 38(3) . . . . ?
C23 C82 C93 F149 158(3) . . . . ?
C23 C82 C47 F102 37(3) . . . . ?
C23 C82 C47 F9 -90(3) . . . . ?
C23 C82 C47 F145 157(2) . . . . ?
C93 C82 C23 F128 56(3) . . . . ?
C93 C82 C23 F73 162(2) . . . . ?
C93 C82 C23 F37 -79(4) . . . . ?
C93 C82 C47 F102 -79.3(19) . . . . ?
C93 C82 C47 F9 153.6(18) . . . . ?
C93 C82 C47 F145 41.3(18) . . . . ?
C47 C82 C23 F128 -58(4) . . . . ?
C47 C82 C23 F73 49(3) . . . . ?
C47 C82 C23 F37 168(2) . . . . ?
C47 C82 C93 F55 59(2) . . . . ?
C47 C82 C93 F147 162.2(19) . . . . ?
C47 C82 C93 F149 -78(2) . . . . ?
C3 C36 C39 F61 162.2(7) . . . . ?
C3 C36 C39 F127 45.8(8) . . . . ?
C3 C36 C39 F33 -77.2(9) . . . . ?
C3 C36 C89 F15 168.5(7) . . . . ?
C3 C36 C89 F69 45.9(7) . . . . ?
C3 C36 C89 F139 -74.3(9) . . . . ?
C3 C36 C97 F19 164.7(12) . . . . ?
C3 C36 C97 F77 44.6(16) . . . . ?
C3 C36 C97 F39 -71.5(15) . . . . ?
C3 C36 C49 F151 161.9(11) . . . . ?
C3 C36 C49 F157 38.8(17) . . . . ?
C3 C36 C49 F79 -78.0(13) . . . . ?
C3 C36 O2 Al3 56.2(18) . . . . ?
C97 C36 C3 F75 36.2(19) . . . . ?
C97 C36 C3 F153 -76.6(11) . . . . ?
C97 C36 C3 F155 170.3(11) . . . . ?
C97 C36 C49 F151 -72.4(16) . . . . ?
C97 C36 C49 F157 164.5(15) . . . . ?
C97 C36 C49 F79 47.8(15) . . . . ?
C97 C36 O2 Al3 -71.5(18) . . . . ?
C49 C36 C3 F75 155.3(19) . . . . ?
C49 C36 C3 F153 42.5(11) . . . . ?
C49 C36 C3 F155 -70.5(11) . . . . ?
C49 C36 C97 F19 38.9(17) . . . . ?
C49 C36 C97 F77 -81.2(15) . . . . ?
C49 C36 C97 F39 162.7(14) . . . . ?
C49 C36 O2 Al3 -179.3(16) . . . . ?
O2 Al3 O11 C14 39.8(8) . . . . ?
O2 Al3 O7 C82 110.0(8) . . . . ?
O2 Al3 O17 C64 54(2) . . . . ?
O2 C36 C3 F75 -87.3(18) . . . . ?
O2 C36 C3 F153 159.9(9) . . . . ?
O2 C36 C3 F155 46.8(11) . . . . ?
O2 C36 C97 F19 -68.7(17) . . . . ?
O2 C36 C97 F77 171.2(12) . . . . ?
O2 C36 C97 F39 55.1(16) . . . . ?
O2 C36 C49 F151 38.7(16) . . . . ?
O2 C36 C49 F157 -84.4(15) . . . . ?
O2 C36 C49 F79 158.8(12) . . . . ?
C25 C14 C45A F135 -70.3(8) . . . . ?
C25 C14 C45A F137 -162.6(7) . . . . ?
C25 C14 C45A F81A 50.3(8) . . . . ?
C25 C14 C5A F2A 177.7(13) . . . . ?
C25 C14 C5A F17A 80.5(9) . . . . ?
C25 C14 C5A F71A -75.9(9) . . . . ?
C103 C64 C13 F83 -158.3(16) . . . . ?
C103 C64 C13 F167 -49(3) . . . . ?
C103 C64 C13 F43 96(3) . . . . ?
C103 C64 C105 F21 -162.6(18) . . . . ?
C103 C64 C105 F169 -42(2) . . . . ?
C103 C64 C105 F171 85(2) . . . . ?
C103 C64 O17 Al3 -88(2) . . . . ?
C13 C64 C103 F23 -166.7(18) . . . . ?
C13 C64 C103 F165 73(2) . . . . ?
C13 C64 C103 F85 -44(2) . . . . ?
C13 C64 C105 F21 84(2) . . . . ?
C13 C64 C105 F169 -155(2) . . . . ?
C13 C64 C105 F171 -29(2) . . . . ?
C13 C64 O17 Al3 30(3) . . . . ?
C105 C64 C103 F23 75.8(19) . . . . ?
C105 C64 C103 F165 -45(2) . . . . ?
C105 C64 C103 F85 -161.1(18) . . . . ?
C105 C64 C13 F83 -42(2) . . . . ?
C105 C64 C13 F167 68(3) . . . . ?
C105 C64 C13 F43 -147(3) . . . . ?
C105 C64 O17 Al3 151(2) . . . . ?
C53 C107 C109 Fe4 53.1(13) . . . . ?
C53 C107 C109 C27 1(2) . . . . ?
C53 C55 C111 Fe4 -51.7(10) . . . . ?
C53 C55 C111 C91 178.1(11) . . . 2_667 ?
C53 C55 C111 C27 -0.8(17) . . . . ?
C107 C53 C55 Fe4 -52.8(12) . . . . ?
C107 C53 C55 C111 -0.5(19) . . . . ?
C109 C27 C111 Fe4 53.3(11) . . . . ?
C109 C27 C111 C91 -176.3(12) . . . 2_667 ?
C109 C27 C111 C55 2.2(17) . . . . ?
C55 C53 C107 Fe4 52.9(12) . . . . ?
C55 C53 C107 C109 0(2) . . . . ?
C111 C27 C109 Fe4 -54.2(11) . . . . ?
C111 C27 C109 C107 -2(2) . . . . ?
O17 Al3 O11 C14 -75.5(8) . . . . ?
O17 Al3 O7 C82 -131.3(8) . . . . ?
O17 Al3 O2 C36 -153.5(16) . . . . ?
O17 C64 C103 F23 -44.4(19) . . . . ?
O17 C64 C103 F165 -165.1(17) . . . . ?
O17 C64 C103 F85 79(2) . . . . ?
O17 C64 C13 F83 76.6(17) . . . . ?
O17 C64 C13 F167 -174(2) . . . . ?
O17 C64 C13 F43 -29(3) . . . . ?
O17 C64 C105 F21 -37.3(19) . . . . ?
O17 C64 C105 F169 83.6(18) . . . . ?
O17 C64 C105 F171 -150.1(16) . . . . ?
C113 C58 C57 F87 -78(5) . . . . ?
C113 C58 C57 F175 167(6) . . . . ?
C113 C58 C57 F179 22(7) . . . . ?
C113 C58 C115 F177 -74(5) . . . . ?
C113 C58 C115 F89 158(4) . . . . ?
C113 C58 C115 F45 43(5) . . . . ?
C57 C58 C113 F88 -72(7) . . . . ?
C57 C58 C113 F173 174(5) . . . . ?
C57 C58 C113 F11 54(8) . . . . ?
C57 C58 C115 F177 45(4) . . . . ?
C57 C58 C115 F89 -83(4) . . . . ?
C57 C58 C115 F45 162(4) . . . . ?
C115 C58 C113 F88 34(7) . . . . ?
C115 C58 C113 F173 -80(7) . . . . ?
C115 C58 C113 F11 160(6) . . . . ?
C115 C58 C57 F87 173(3) . . . . ?
C115 C58 C57 F175 58(7) . . . . ?
C115 C58 C57 F179 -87(4) . . . . ?
C45A C14 C25 F30 36.3(14) . . . . ?
C45A C14 C25 F159 -169.8(13) . . . . ?
C45A C14 C25 F41 -66.0(11) . . . . ?
C45A C14 C5A F2A 58.4(12) . . . . ?
C45A C14 C5A F17A -38.7(7) . . . . ?
C45A C14 C5A F71A 164.8(7) . . . . ?
C5A C14 C25 F30 -84.3(11) . . . . ?
C5A C14 C25 F159 69.6(16) . . . . ?
C5A C14 C25 F41 173.4(9) . . . . ?
C5A C14 C45A F135 39.9(4) . . . . ?
C5A C14 C45A F137 -52.4(3) . . . . ?
C5A C14 C45A F81A 160.49(18) . . . . ?

_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 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.591
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.57273 60828 67561 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.42727 60886 67561 nmt 0.0107 -0.9891 -0.0190 -1.0108 -0.0105 0.0190 0.0004
-0.0004 -0.9999

_twin_special_details            
;
Component 2 rotated by 179.9998° 
around [-0.71 0.71 -0.00] (reciprocal) or [-0.71 0.70 0.01] (direct)
;
####################################################################### 
# 
# 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_cr965
_database_code_depnum_ccdc_archive 'CCDC 2242848'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2022-11-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 Fe3 P10, 0.92(C H2 Cl2), 2(B C24 F20)'
_chemical_formula_sum            'C69 H32 B2 Cl2 F40 Fe3 P10'
_chemical_formula_weight         2190.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         C68H30B2F40P10Fe3
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'
Cl Cl 0.3639 0.7018 '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'

_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                   19.4743(2)
_cell_length_b                   20.2790(2)
_cell_length_c                   20.0413(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.7850(10)
_cell_angle_gamma                90
_cell_volume                     7910.86(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35356
_cell_measurement_temperature    123.02(10)
_cell_measurement_theta_max      71.9870
_cell_measurement_theta_min      3.0580
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.267
_exptl_absorpt_coefficient_mu    8.166
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.302
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4312
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -12 0 0.0534
4 12 0 0.0752
-11 0 -5 0.0469
1 0 -13 0.1022
0 2 13 0.1072
-1 -6 12 0.1223
-2 -13 0 0.0568
13 -1 0 0.0090
-12 1 3 0.0343
-5 12 0 0.0697
-13 0 -1 0.0244
-13 2 0 0.0234
-12 -2 0 0.0253

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
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
-4.0392 -12.4740 0.0800 -0.0540 -0.2036 0.9776
4.3918 12.3418 0.1024 0.0615 0.2351 -0.9700
-11.4094 -0.0432 -5.2338 -0.2322 -0.9690 0.0850
0.5088 0.0553 -13.0041 0.7905 -0.6049 -0.0956
-0.2259 2.0824 12.8400 -0.7918 0.6069 -0.0687
-1.1827 -5.6472 11.7161 -0.6827 0.5199 0.5135
-1.6983 -13.0423 0.2754 0.0521 -0.0457 0.9976
12.6289 -0.5212 -0.0040 0.6054 0.7908 -0.0898
-12.4246 0.7809 2.6925 -0.7573 -0.6474 0.0861
-4.8550 12.1536 0.2606 -0.3845 -0.3343 -0.8605
-12.5361 0.0155 -1.2956 -0.5186 -0.8468 0.1182
-12.5423 1.5962 -0.0895 -0.6081 -0.7938 0.0077
-12.4724 -2.1643 0.2662 -0.5828 -0.7585 0.2915

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            85089
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.152
_diffrn_reflns_theta_min         3.101
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -38.00   0.50    1.50    --  -67.57 -12.00 111.00  130
  2  ω     90.00 115.00   0.50    1.50    --   72.89  12.00 -76.00   50
  3  ω     54.00  85.00   0.50    1.50    --   72.89  12.00 -76.00   62
  4  ω     38.00  86.00   0.50    1.50    --   66.97   0.00 -90.00   96
  5  ω     50.00  75.00   0.50    1.50    --   66.97  12.00 -76.00   50
  6  ω     45.00  92.00   0.50    1.50    --   66.97-125.00   0.00   94
  7  ω     80.00 109.00   0.50    1.50    --   66.97  12.00 -76.00   58
  8  ω     35.00  61.00   0.50    1.50    --   66.97-125.00  30.00   52
  9  ω     26.00  90.00   0.50    1.50    --   66.97-125.00  90.00  128
 10  ω   -104.00 -52.00   0.50    1.50    --  -67.57 -15.00 -90.00  104
 11  ω   -110.00 -43.00   0.50    1.50    --  -67.57 -15.00  30.00  134
 12  ω     64.00  91.00   0.50    1.50    --   72.89-125.00 -30.00   54
 13  ω     62.00  88.00   0.50    1.50    --   72.89-125.00-180.00   52
 14  ω     56.00  99.00   0.50    1.50    --   72.89-125.00 150.00   86
 15  ω     37.00  64.00   0.50    1.50    --   72.89-125.00-120.00   54
 16  ω     67.00 114.00   0.50    1.50    --   72.89  15.00  30.00   94
 17  ω     40.00  69.00   0.50    1.50    --   72.89   0.00-120.00   58
 18  ω     31.00  62.00   0.50    1.50    --   72.89-125.00 -30.00   62
 19  ω     41.00  68.00   0.50    1.50    --   72.89-125.00   0.00   54
 20  ω     73.00 100.00   0.50    1.50    --   72.89   0.00-120.00   54
 21  ω     66.00  94.00   0.50    1.50    --   72.89-125.00-120.00   56
 22  ω   -101.00 -40.00   0.50    1.50    --  -73.25 132.00 -79.49  122
 23  ω    -94.00 -41.00   0.50    1.50    --  -73.25 116.00  14.69  106
 24  ω    -72.00 -37.00   0.50    1.50    --  -73.25 145.00  10.25   70
 25  ω   -103.00 -78.00   0.50    1.50    --  -73.25 -83.00-152.20   50
 26  ω   -111.00 -85.00   0.50    1.50    --  -73.25 145.00  10.25   52
 27  ω     51.00 119.00   0.50    1.50    --   76.00-153.00 109.76  136
 28  ω     50.00 112.00   0.50    1.50    --   77.25  16.00  99.15  124
 29  ω     38.00  97.00   0.50    1.50    --   77.25-113.00  33.23  118
 30  ω     60.00  91.00   0.50    1.50    --   77.25-110.00 -72.12   62
 31  ω     59.00 121.00   0.50    1.50    --   77.25  19.00 149.74  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0474504000
_diffrn_orient_matrix_UB_12      -0.0114150000
_diffrn_orient_matrix_UB_13      -0.0589825000
_diffrn_orient_matrix_UB_21      0.0624863000
_diffrn_orient_matrix_UB_22      -0.0035963000
_diffrn_orient_matrix_UB_23      0.0489466000
_diffrn_orient_matrix_UB_31      -0.0102085000
_diffrn_orient_matrix_UB_32      -0.0750198000
_diffrn_orient_matrix_UB_33      0.0066361000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12105
_reflns_number_total             15714
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.081
_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     1236
_refine_ls_number_reflns         15714
_refine_ls_number_restraints     280
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.056
_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)+(0.0850P)²+10.0196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1582
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 P10-P8 \\sim P10A-P8A
 with sigma of 0.04
 P5-P3 \\sim P5A-P3A
 with sigma of 0.04
 P1-P3 \\sim P1A-P3A
 with sigma of 0.04
 P5-P1 \\sim P5A-P1A
 with sigma of 0.02
 P5-P4 \\sim P5A-P4A
 with sigma of 0.02
 P1-P2 \\sim P1A-P2A
 with sigma of 0.02
 P6-P9 \\sim P6A-P9A
 with sigma of 0.04
 P6-P10 \\sim P6A-P10A
 with sigma of 0.02
 P6-P7 \\sim P6A-P7A
 with sigma of 0.02
 P7-P9 \\sim P7A-P9A
 with sigma of 0.04
 P10-P9 \\sim P10A-P9A
 with sigma of 0.02
 P7-P8 \\sim P7A-P8A
 with sigma of 0.02
 P4-P3 \\sim P4A-P3A
 with sigma of 0.02
 P1-P4 \\sim P1A-P4A
 with sigma of 0.04
 P2-P3 \\sim P2A-P3A
 with sigma of 0.02
 P6-P8 \\sim P6A-P8A
 with sigma of 0.04
 P8-P9 \\sim P8A-P9A
 with sigma of 0.02
 P10-P7 \\sim P10A-P7A
 with sigma of 0.04
 P4-P2 \\sim P4A-P2A
 with sigma of 0.04
 Fe1-P5 \\sim Fe1-P5A
 with sigma of 0.04
 Fe1-P1 \\sim Fe1-P1A
 with sigma of 0.04
 Fe1-P4 \\sim Fe1-P4A
 with sigma of 0.04
 Fe1-P2 \\sim Fe1-P2A
 with sigma of 0.04
 Fe1-P3 \\sim Fe1-P3A
 with sigma of 0.04
 Fe3-P5 \\sim Fe3-P5A
 with sigma of 0.04
 Fe3-P1 \\sim Fe3-P1A
 with sigma of 0.04
 Fe3-P6 \\sim Fe3-P6A
 with sigma of 0.04
 Fe3-P10 \\sim Fe3-P10A
 with sigma of 0.04
 Fe3-P7 \\sim Fe3-P7A
 with sigma of 0.04
 Fe3-P4 \\sim Fe3-P4A
 with sigma of 0.04
 Fe3-P2 \\sim Fe3-P2A
 with sigma of 0.04
 Fe3-P8 \\sim Fe3-P8A
 with sigma of 0.04
 Fe3-P3 \\sim Fe3-P3A
 with sigma of 0.04
 Fe3-P9 \\sim Fe3-P9A
 with sigma of 0.04
 Fe2-P6 \\sim Fe2-P6A
 with sigma of 0.04
 Fe2-P10 \\sim Fe2-P10A
 with sigma of 0.04
 Fe2-P7 \\sim Fe2-P7A
 with sigma of 0.04
 Fe2-P8 \\sim Fe2-P8A
 with sigma of 0.04
 Fe2-P9 \\sim Fe2-P9A
 with sigma of 0.04
 P5-P2 \\sim P5A-P2A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
P6 \\sim P10 \\sim P7 \\sim P8 \\sim P9 \\sim P6A \\sim P10A \\sim P7A \\sim
P8A \\sim P9A: within 2.2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2.2A
P5 \\sim P1 \\sim P4 \\sim P2 \\sim P3 \\sim P5A \\sim P1A \\sim P4A \\sim P2A
\\sim P3A: within 2.2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2.2A
3. Others
 Sof(P5A)=Sof(P1A)=Sof(P4A)=Sof(P2A)=Sof(P3A)=Sof(P6A)=Sof(P10A)=Sof(P7A)=
 Sof(P8A)=Sof(P9A)=1-FVAR(1)
 Sof(P5)=Sof(P1)=Sof(P6)=Sof(P10)=Sof(P7)=Sof(P4)=Sof(P2)=Sof(P8)=Sof(P3)=
 Sof(P9)=FVAR(1)
 Fixed Sof: Cl2(0.92) Cl1(0.92) C17(0.92) H17A(0.92) H17B(0.92)
4.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
4.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C57(H57A,H57B,
 H57C), C59(H59A,H59B,H59C), C63(H63A,H63B,H63C), C2(H2A,H2B,H2C), C65(H65A,
 H65B,H65C), C33(H33A,H33B,H33C), C67(H67A,H67B,H67C)
;
_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
Fe1 Fe 0.21896(3) 0.10362(3) 0.71681(3) 0.02921(14) Uani 1 1 d D . . . .
Fe3 Fe 0.21674(3) 0.25648(3) 0.72199(3) 0.03265(15) Uani 1 1 d D . . . .
Fe2 Fe 0.21743(3) 0.40928(3) 0.73025(4) 0.04077(17) Uani 1 1 d D . . . .
P5 P 0.12634(10) 0.17512(11) 0.73886(10) 0.0434(4) Uani 0.857(2) 1 d D U P A 1
P1 P 0.16467(9) 0.17819(6) 0.64060(7) 0.0417(3) Uani 0.857(2) 1 d D U P A 1
P6 P 0.15511(7) 0.33951(6) 0.65313(7) 0.0410(3) Uani 0.857(2) 1 d D U P A 1
P10 P 0.12926(8) 0.33486(7) 0.75570(9) 0.0440(4) Uani 0.857(2) 1 d D U P A 1
P7 P 0.26375(8) 0.34018(6) 0.64791(7) 0.0431(3) Uani 0.857(2) 1 d D U P A 1
P4 P 0.21209(12) 0.17432(9) 0.80809(8) 0.0484(5) Uani 0.857(2) 1 d D U P A 1
P2 P 0.27422(8) 0.18025(6) 0.64741(8) 0.0460(4) Uani 0.857(2) 1 d D U P A 1
P8 P 0.30751(7) 0.33507(7) 0.74715(10) 0.0499(4) Uani 0.857(2) 1 d D U P A 1
P3 P 0.30428(7) 0.17727(6) 0.75138(10) 0.0508(4) Uani 0.857(2) 1 d D U P A 1
P9 P 0.22323(10) 0.33211(7) 0.81461(7) 0.0526(4) Uani 0.857(2) 1 d D U P A 1
Cl2 Cl 0.65371(9) 0.18007(10) 0.61769(9) 0.0852(5) Uani 0.92 1 d . . P . .
Cl1 Cl 0.79688(9) 0.21669(14) 0.63287(10) 0.1064(7) Uani 0.92 1 d . . P . .
F1 F 0.80198(11) 0.34045(11) 0.94642(11) 0.0411(5) Uani 1 1 d . . . . .
F4 F 0.82021(11) 0.36691(10) 0.80884(12) 0.0412(5) Uani 1 1 d . . . . .
F6 F 0.95676(12) 0.37296(10) 0.78765(11) 0.0390(5) Uani 1 1 d . . . . .
F8 F 0.97754(13) 0.45939(11) 1.05312(11) 0.0439(5) Uani 1 1 d . . . . .
F10 F 1.02709(12) 0.17203(11) 0.85707(12) 0.0453(6) Uani 1 1 d . . . . .
F12 F 0.79318(12) 0.13964(10) 0.85654(13) 0.0444(6) Uani 1 1 d . . . . .
F14 F 1.03407(11) 0.30494(11) 0.89042(12) 0.0433(5) Uani 1 1 d . . . . .
F16 F 0.82325(12) 0.20449(12) 0.97624(11) 0.0441(5) Uani 1 1 d . . . . .
F18 F 0.44072(12) 0.20118(12) 0.34244(11) 0.0443(5) Uani 1 1 d . . . . .
F20 F 0.91149(14) 0.14334(10) 0.77320(11) 0.0452(6) Uani 1 1 d . . . . .
F22 F 0.43437(13) 0.16573(12) 0.57417(12) 0.0461(6) Uani 1 1 d . . . . .
F24 F 0.99096(12) 0.37257(11) 0.66196(12) 0.0451(6) Uani 1 1 d . . . . .
F26 F 0.61375(12) 0.26019(12) 0.75470(13) 0.0474(6) Uani 1 1 d . . . . .
F28 F 0.57821(12) 0.20382(12) 0.39064(11) 0.0454(6) Uani 1 1 d . . . . .
F30 F 0.98743(15) 0.05047(11) 1.04968(11) 0.0526(7) Uani 1 1 d . . . . .
F32 F 0.66643(13) 0.14490(11) 0.80503(14) 0.0512(6) Uani 1 1 d . . . . .
F34 F 0.36163(12) 0.14238(12) 0.46011(12) 0.0461(6) Uani 1 1 d . . . . .
F36 F 0.84303(13) 0.42939(12) 1.03445(12) 0.0480(6) Uani 1 1 d . . . . .
F38 F 0.37105(12) 0.37543(11) 0.47855(13) 0.0468(6) Uani 1 1 d . . . . .
F40 F 1.07343(12) 0.39640(12) 0.97891(13) 0.0496(6) Uani 1 1 d . . . . .
F5 F 0.39766(12) 0.30799(13) 0.60161(12) 0.0507(6) Uani 1 1 d . . . . .
F21 F 0.99422(14) 0.25793(12) 0.59006(12) 0.0503(6) Uani 1 1 d . . . . .
F11 F 1.06880(13) 0.08498(12) 0.94695(13) 0.0520(6) Uani 1 1 d . . . . .
F23 F 0.23500(13) 0.37911(13) 0.48161(13) 0.0526(6) Uani 1 1 d . . . . .
F3 F 0.95676(15) 0.14331(11) 0.64905(12) 0.0515(6) Uani 1 1 d . . . . .
F25 F 0.69359(13) 0.37037(11) 0.75770(14) 0.0524(6) Uani 1 1 d . . . . .
F13 F 0.45688(13) 0.38633(13) 0.69188(12) 0.0533(6) Uani 1 1 d . . . . .
F27 F 0.50418(14) 0.40610(12) 0.44109(13) 0.0535(6) Uani 1 1 d . . . . .
F7 F 0.22730(13) 0.14748(13) 0.47126(12) 0.0507(6) Uani 1 1 d . . . . .
F29 F 0.60290(12) 0.30559(13) 0.48168(13) 0.0532(6) Uani 1 1 d . . . . .
F15 F 0.58936(13) 0.42451(13) 0.68078(13) 0.0556(7) Uani 1 1 d . . . . .
F31 F 0.86422(15) 0.11192(13) 1.06289(12) 0.0570(7) Uani 1 1 d . . . . .
F2 F 0.46108(14) 0.25265(14) 0.22237(12) 0.0556(7) Uani 1 1 d . . . . .
F33 F 0.49573(15) 0.04896(12) 0.59356(13) 0.0556(7) Uani 1 1 d . . . . .
F17 F 0.64101(14) 0.09194(13) 0.41526(14) 0.0573(7) Uani 1 1 d . . . . .
F35 F 0.16065(13) 0.26524(15) 0.47981(14) 0.0585(7) Uani 1 1 d . . . . .
F9 F 0.60167(15) 0.01165(13) 0.51681(14) 0.0612(7) Uani 1 1 d . . . . .
F37 F 0.66290(13) 0.37958(15) 0.57594(16) 0.0655(8) Uani 1 1 d . . . . .
F19 F 0.50377(15) 0.37978(16) 0.20992(14) 0.0664(8) Uani 1 1 d . . . . .
F39 F 0.52139(16) 0.45558(13) 0.32166(15) 0.0655(8) Uani 1 1 d . . . . .
C1 C 0.1673(2) 0.01809(17) 0.68377(18) 0.0330(8) Uani 1 1 d . . . . .
C4 C 0.9839(2) 0.33543(17) 0.92405(18) 0.0327(8) Uani 1 1 d . . . . .
C6 C 0.91608(19) 0.31749(17) 0.91186(18) 0.0314(8) Uani 1 1 d . . . . .
C8 C 0.81406(19) 0.25367(16) 0.83764(18) 0.0303(7) Uani 1 1 d . . . . .
C10 C 0.93245(19) 0.25758(17) 0.78863(19) 0.0314(8) Uani 1 1 d . . . . .
C12 C 0.8705(2) 0.35158(18) 0.95156(19) 0.0341(8) Uani 1 1 d . . . . .
C14 C 0.2476(2) 0.01870(18) 0.77042(19) 0.0361(8) Uani 1 1 d . . . . .
C16 C 0.23397(19) 0.02117(16) 0.65562(18) 0.0320(8) Uani 1 1 d . . . . .
C18 C 0.92106(19) 0.19207(17) 0.90994(18) 0.0315(8) Uani 1 1 d . . . . .
C20 C 0.1758(2) 0.01666(17) 0.75469(19) 0.0358(8) Uani 1 1 d . . . . .
C22 C 0.8904(2) 0.39821(18) 0.99819(18) 0.0360(8) Uani 1 1 d . . . . .
C24 C 0.2844(2) 0.02131(17) 0.70946(19) 0.0346(8) Uani 1 1 d . . . . .
C26 C 0.7834(2) 0.31000(17) 0.8102(2) 0.0343(8) Uani 1 1 d . . . . .
C28 C 0.9834(2) 0.15958(18) 0.90712(19) 0.0343(8) Uani 1 1 d . . . . .
C30 C 0.9533(2) 0.31372(17) 0.7557(2) 0.0343(8) Uani 1 1 d . . . . .
C32 C 0.7052(2) 0.20035(18) 0.8070(2) 0.0374(8) Uani 1 1 d . . . . .
C34 C 0.7710(2) 0.19930(17) 0.83337(19) 0.0344(8) Uani 1 1 d . . . . .
C36 C 0.9743(2) 0.25797(19) 0.65330(19) 0.0377(9) Uani 1 1 d . . . . .
C38 C 0.9726(2) 0.31531(18) 0.6901(2) 0.0362(8) Uani 1 1 d . . . . .
C40 C 0.9582(2) 0.41384(17) 1.00763(18) 0.0365(8) Uani 1 1 d . . . . .
C42 C 0.8837(2) 0.17415(18) 0.9653(2) 0.0369(8) Uani 1 1 d . . . . .
C44 C 0.4954(2) 0.3052(2) 0.5341(2) 0.0379(8) Uani 1 1 d . . . . .
C46 C 1.0061(2) 0.38219(19) 0.9703(2) 0.0365(8) Uani 1 1 d . . . . .
C48 C 1.0066(2) 0.11338(19) 0.9533(2) 0.0392(9) Uani 1 1 d . . . . .
C50 C 0.4741(2) 0.2992(2) 0.3989(2) 0.0380(9) Uani 1 1 d . . . . .
C52 C 0.9335(2) 0.20169(18) 0.74847(19) 0.0355(8) Uani 1 1 d . . . . .
C54 C 0.9552(2) 0.20072(19) 0.68367(19) 0.0375(8) Uani 1 1 d . . . . .
C56 C 0.7184(2) 0.31333(18) 0.7834(2) 0.0368(8) Uani 1 1 d . . . . .
C58 C 0.4996(2) 0.1905(2) 0.47917(19) 0.0378(8) Uani 1 1 d . . . . .
C60 C 0.6773(2) 0.25791(19) 0.7812(2) 0.0378(9) Uani 1 1 d . . . . .
C62 C 0.4632(2) 0.3263(2) 0.5908(2) 0.0388(9) Uani 1 1 d . . . . .
C64 C 0.4623(2) 0.2647(2) 0.3396(2) 0.0392(9) Uani 1 1 d . . . . .
C66 C 0.2486(2) 0.0209(2) 0.58281(19) 0.0418(9) Uani 1 1 d . . . . .
H66A H 0.211665 0.044010 0.558058 0.063 Uiso 1 1 calc R U . . .
H66B H 0.251310 -0.024704 0.566966 0.063 Uiso 1 1 calc R U . . .
H66C H 0.292375 0.043262 0.575699 0.063 Uiso 1 1 calc R U . . .
C68 C 0.2638(2) 0.2042(2) 0.4722(2) 0.0422(9) Uani 1 1 d . . . . .
C69 C 0.3345(2) 0.2029(2) 0.46847(19) 0.0395(9) Uani 1 1 d . . . . .
C35 C 0.3762(2) 0.25901(19) 0.47253(19) 0.0369(8) Uani 1 1 d . . . . .
C9 C 0.5544(2) 0.1683(2) 0.4419(2) 0.0399(9) Uani 1 1 d . . . . .
C37 C 0.4843(2) 0.1479(2) 0.5309(2) 0.0418(9) Uani 1 1 d . . . . .
C19 C 0.9659(2) 0.09624(18) 1.00478(19) 0.0406(9) Uani 1 1 d . . . . .
C39 C 0.9039(2) 0.12717(19) 1.01137(19) 0.0405(9) Uani 1 1 d . . . . .
C5 C 0.3599(2) 0.0218(2) 0.7028(2) 0.0412(9) Uani 1 1 d . . . . .
H5A H 0.371785 0.048919 0.664371 0.062 Uiso 1 1 calc R U . . .
H5B H 0.376224 -0.023419 0.696130 0.062 Uiso 1 1 calc R U . . .
H5C H 0.381747 0.040064 0.743428 0.062 Uiso 1 1 calc R U . . .
C41 C 0.4929(2) 0.3659(2) 0.6396(2) 0.0429(9) Uani 1 1 d . . . . .
C21 C 0.5636(2) 0.3241(2) 0.5336(2) 0.0425(9) Uani 1 1 d . . . . .
C43 C 0.2791(2) 0.4930(2) 0.7495(2) 0.0465(10) Uani 1 1 d . . . . .
C11 C 0.1010(2) 0.0144(2) 0.6448(2) 0.0417(9) Uani 1 1 d . . . . .
H11A H 0.065105 0.036751 0.669445 0.062 Uiso 1 1 calc R U . . .
H11B H 0.088328 -0.031919 0.637904 0.062 Uiso 1 1 calc R U . . .
H11C H 0.106084 0.035918 0.601464 0.062 Uiso 1 1 calc R U . . .
C45 C 0.3378(2) 0.3167(2) 0.4752(2) 0.0401(9) Uani 1 1 d . . . . .
C23 C 0.5600(2) 0.3849(2) 0.6346(2) 0.0439(10) Uani 1 1 d . . . . .
C47 C 0.2292(2) 0.2635(2) 0.4773(2) 0.0449(10) Uani 1 1 d . . . . .
C3 C 0.4719(2) 0.2899(2) 0.2771(2) 0.0447(10) Uani 1 1 d . . . . .
C49 C 0.4930(2) 0.3648(2) 0.3891(2) 0.0438(10) Uani 1 1 d . . . . .
C25 C 0.5157(2) 0.0885(2) 0.5435(2) 0.0453(10) Uani 1 1 d . . . . .
C51 C 0.2675(2) 0.3203(2) 0.4777(2) 0.0428(9) Uani 1 1 d . . . . .
C13 C 0.1748(3) 0.49648(19) 0.6924(2) 0.0507(11) Uani 1 1 d . . . . .
C53 C 0.2501(2) 0.49612(18) 0.6839(2) 0.0453(10) Uani 1 1 d . . . . .
C27 C 0.5690(2) 0.0690(2) 0.5042(2) 0.0463(10) Uani 1 1 d . . . . .
C55 C 0.5882(2) 0.1094(2) 0.4532(2) 0.0452(10) Uani 1 1 d . . . . .
C7 C 0.5958(2) 0.3624(2) 0.5811(2) 0.0473(10) Uani 1 1 d . . . . .
C57 C 0.2785(2) 0.0151(2) 0.8394(2) 0.0481(10) Uani 1 1 d . . . . .
H57A H 0.322784 0.038154 0.840837 0.072 Uiso 1 1 calc R U . . .
H57B H 0.285572 -0.031171 0.851931 0.072 Uiso 1 1 calc R U . . .
H57C H 0.247562 0.035974 0.870715 0.072 Uiso 1 1 calc R U . . .
C29 C 0.1643(3) 0.4925(2) 0.7630(2) 0.0502(11) Uani 1 1 d . . . . .
C59 C 0.1193(2) 0.0098(2) 0.8027(2) 0.0475(10) Uani 1 1 d . . . . .
H59A H 0.133209 0.030257 0.845339 0.071 Uiso 1 1 calc R U . . .
H59B H 0.109527 -0.037009 0.809772 0.071 Uiso 1 1 calc R U . . .
H59C H 0.077925 0.031795 0.784582 0.071 Uiso 1 1 calc R U . . .
C15 C 0.4932(2) 0.3544(2) 0.2706(2) 0.0467(10) Uani 1 1 d . . . . .
C61 C 0.5023(2) 0.3915(2) 0.3270(2) 0.0487(11) Uani 1 1 d . . . . .
C31 C 0.2268(2) 0.4896(2) 0.7977(2) 0.0494(11) Uani 1 1 d . . . . .
B2 B 0.8957(2) 0.25501(19) 0.8622(2) 0.0303(8) Uani 1 1 d . . . . .
C63 C 0.3538(3) 0.4955(2) 0.7696(3) 0.0597(13) Uani 1 1 d . . . . .
H63A H 0.362113 0.467698 0.809069 0.090 Uiso 1 1 calc R U . . .
H63B H 0.366900 0.541049 0.780128 0.090 Uiso 1 1 calc R U . . .
H63C H 0.381226 0.479265 0.732871 0.090 Uiso 1 1 calc R U . . .
C2 C 0.2885(3) 0.5019(2) 0.6223(3) 0.0669(16) Uani 1 1 d . . . . .
H2A H 0.333087 0.479997 0.628339 0.100 Uiso 1 1 calc R U . . .
H2B H 0.295532 0.548573 0.612001 0.100 Uiso 1 1 calc R U . . .
H2C H 0.262345 0.480905 0.585517 0.100 Uiso 1 1 calc R U . . .
B1 B 0.4612(2) 0.2630(2) 0.4710(2) 0.0376(10) Uani 1 1 d . . . . .
C65 C 0.0939(3) 0.4928(2) 0.7937(3) 0.0684(16) Uani 1 1 d . . . . .
H65A H 0.059157 0.478637 0.760259 0.103 Uiso 1 1 calc R U . . .
H65B H 0.083117 0.537397 0.808938 0.103 Uiso 1 1 calc R U . . .
H65C H 0.093957 0.462398 0.831768 0.103 Uiso 1 1 calc R U . . .
C33 C 0.2387(3) 0.4879(3) 0.8725(3) 0.0689(15) Uani 1 1 d . . . . .
H33A H 0.198693 0.468138 0.893265 0.103 Uiso 1 1 calc R U . . .
H33B H 0.245314 0.532915 0.889205 0.103 Uiso 1 1 calc R U . . .
H33C H 0.279639 0.461522 0.883439 0.103 Uiso 1 1 calc R U . . .
C67 C 0.1236(3) 0.5027(2) 0.6379(3) 0.0723(16) Uani 1 1 d . . . . .
H67A H 0.142730 0.485863 0.596549 0.108 Uiso 1 1 calc R U . . .
H67B H 0.111095 0.549199 0.631995 0.108 Uiso 1 1 calc R U . . .
H67C H 0.082579 0.477188 0.648452 0.108 Uiso 1 1 calc R U . . .
C17 C 0.7246(3) 0.2141(4) 0.5810(3) 0.0700(16) Uani 0.92 1 d . . P . .
H17A H 0.735049 0.188188 0.540706 0.084 Uiso 0.92 1 calc R U P . .
H17B H 0.713119 0.259559 0.566372 0.084 Uiso 0.92 1 calc R U P . .
P5A P 0.1334(5) 0.1772(5) 0.7085(7) 0.050(3) Uani 0.143(2) 1 d D U P A 2
P1A P 0.2129(6) 0.1813(3) 0.6392(3) 0.044(2) Uani 0.143(2) 1 d D U P A 2
P4A P 0.1782(6) 0.1713(5) 0.8067(6) 0.053(3) Uani 0.143(2) 1 d D U P A 2
P2A P 0.3087(4) 0.1790(3) 0.6931(4) 0.0353(18) Uani 0.143(2) 1 d D U P A 2
P3A P 0.2862(4) 0.1716(3) 0.7973(4) 0.0380(17) Uani 0.143(2) 1 d D U P A 2
P6A P 0.2164(6) 0.3393(4) 0.6486(4) 0.053(2) Uani 0.143(2) 1 d D U P A 2
P10A P 0.1338(4) 0.3359(4) 0.7131(6) 0.049(2) Uani 0.143(2) 1 d D U P A 2
P7A P 0.3094(5) 0.3371(4) 0.7052(6) 0.054(2) Uani 0.143(2) 1 d D U P A 2
P8A P 0.2837(4) 0.3315(3) 0.8084(4) 0.0429(19) Uani 0.143(2) 1 d D U P A 2
P9A P 0.1743(5) 0.3303(3) 0.8140(5) 0.051(2) Uani 0.143(2) 1 d 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
Fe1 P5 2.367(2) . ?
Fe1 P1 2.3742(14) . ?
Fe1 P4 2.3314(18) . ?
Fe1 P2 2.3667(13) . ?
Fe1 P3 2.3237(14) . ?
Fe1 C1 2.102(4) . ?
Fe1 C14 2.096(4) . ?
Fe1 C16 2.099(3) . ?
Fe1 C20 2.105(4) . ?
Fe1 C24 2.108(4) . ?
Fe1 P5A 2.239(10) . ?
Fe1 P1A 2.215(7) . ?
Fe3 P5 2.444(2) . ?
Fe3 P10 2.4408(14) . ?
Fe3 P7 2.4511(14) . ?
Fe3 P4 2.4024(18) . ?
Fe3 P2 2.4456(13) . ?
Fe3 P8 2.4214(15) . ?
Fe3 P3 2.4022(14) . ?
Fe3 P9 2.4082(14) . ?
Fe3 P5A 2.294(9) . ?
Fe3 P1A 2.252(7) . ?
Fe3 P6A 2.232(7) . ?
Fe3 P10A 2.284(7) . ?
Fe2 P10 2.3539(15) . ?
Fe2 P7 2.3650(14) . ?
Fe2 P8 2.3280(15) . ?
Fe2 P9 2.3041(16) . ?
Fe2 C43 2.109(4) . ?
Fe2 C13 2.086(4) . ?
Fe2 C53 2.099(4) . ?
Fe2 C29 2.095(4) . ?
Fe2 C31 2.120(4) . ?
Fe2 P6A 2.166(8) . ?
Fe2 P10A 2.225(7) . ?
Fe2 P7A 2.380(8) . ?
P5 P1 2.129(2) . ?
P5 P4 2.138(3) . ?
P1 P2 2.134(2) . ?
P6 P10 2.134(2) . ?
P6 P7 2.122(2) . ?
P10 P9 2.148(3) . ?
P7 P8 2.142(2) . ?
P4 P3 2.155(3) . ?
P2 P3 2.148(2) . ?
P8 P9 2.159(3) . ?
Cl2 C17 1.728(6) . ?
Cl1 C17 1.725(6) . ?
F1 C12 1.354(4) . ?
F4 C26 1.359(4) . ?
F6 C30 1.362(4) . ?
F8 C40 1.343(4) . ?
F10 C28 1.360(4) . ?
F12 C34 1.361(4) . ?
F14 C4 1.354(4) . ?
F16 C42 1.352(4) . ?
F18 C64 1.356(5) . ?
F20 C52 1.358(4) . ?
F22 C37 1.371(4) . ?
F24 C38 1.344(4) . ?
F26 C60 1.331(4) . ?
F28 C9 1.348(5) . ?
F30 C19 1.350(4) . ?
F32 C32 1.354(4) . ?
F34 C69 1.349(5) . ?
F36 C22 1.349(4) . ?
F38 C45 1.356(5) . ?
F40 C46 1.349(4) . ?
F5 C62 1.352(4) . ?
F21 C36 1.337(4) . ?
F11 C48 1.351(4) . ?
F23 C51 1.354(5) . ?
F3 C54 1.356(4) . ?
F25 C56 1.349(4) . ?
F13 C41 1.345(4) . ?
F27 C49 1.350(5) . ?
F7 C68 1.352(5) . ?
F29 C21 1.364(4) . ?
F15 C23 1.341(5) . ?
F31 C39 1.345(4) . ?
F2 C3 1.343(5) . ?
F33 C25 1.351(5) . ?
F17 C55 1.344(5) . ?
F35 C47 1.337(5) . ?
F9 C27 1.345(5) . ?
F37 C7 1.359(5) . ?
F19 C15 1.343(5) . ?
F39 C61 1.356(5) . ?
C1 C16 1.433(5) . ?
C1 C20 1.426(5) . ?
C1 C11 1.489(5) . ?
C4 C6 1.384(5) . ?
C4 C46 1.386(5) . ?
C6 C12 1.394(5) . ?
C6 B2 1.652(5) . ?
C8 C26 1.394(5) . ?
C8 C34 1.386(5) . ?
C8 B2 1.650(6) . ?
C10 C30 1.383(5) . ?
C10 C52 1.391(5) . ?
C10 B2 1.659(5) . ?
C12 C22 1.377(5) . ?
C14 C20 1.423(6) . ?
C14 C24 1.436(5) . ?
C14 C57 1.493(5) . ?
C16 C24 1.436(5) . ?
C16 C66 1.495(5) . ?
C18 C28 1.383(5) . ?
C18 C42 1.394(5) . ?
C18 B2 1.661(5) . ?
C20 C59 1.492(5) . ?
C22 C40 1.366(6) . ?
C24 C5 1.481(5) . ?
C26 C56 1.362(5) . ?
C28 C48 1.383(5) . ?
C30 C38 1.379(5) . ?
C32 C34 1.372(6) . ?
C32 C60 1.382(6) . ?
C36 C38 1.378(6) . ?
C36 C54 1.368(5) . ?
C40 C46 1.373(6) . ?
C42 C39 1.376(6) . ?
C44 C62 1.381(5) . ?
C44 C21 1.382(6) . ?
C44 B1 1.651(6) . ?
C48 C19 1.365(6) . ?
C50 C64 1.394(6) . ?
C50 C49 1.394(6) . ?
C50 B1 1.647(6) . ?
C52 C54 1.378(5) . ?
C56 C60 1.380(5) . ?
C58 C9 1.396(5) . ?
C58 C37 1.389(6) . ?
C58 B1 1.656(6) . ?
C62 C41 1.380(6) . ?
C64 C3 1.369(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C68 C69 1.381(6) . ?
C68 C47 1.384(6) . ?
C69 C35 1.398(6) . ?
C35 C45 1.390(6) . ?
C35 B1 1.659(6) . ?
C9 C55 1.380(6) . ?
C37 C25 1.370(6) . ?
C19 C39 1.370(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C41 C23 1.367(6) . ?
C21 C7 1.366(6) . ?
C43 C53 1.415(7) . ?
C43 C31 1.427(6) . ?
C43 C63 1.497(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C45 C51 1.373(6) . ?
C23 C7 1.375(6) . ?
C47 C51 1.374(6) . ?
C3 C15 1.379(7) . ?
C49 C61 1.375(6) . ?
C25 C27 1.379(6) . ?
C13 C53 1.483(7) . ?
C13 C29 1.436(7) . ?
C13 C67 1.462(7) . ?
C53 C2 1.467(6) . ?
C27 C55 1.373(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C29 C31 1.384(7) . ?
C29 C65 1.522(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C15 C61 1.364(7) . ?
C31 C33 1.510(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
P5A P1A 2.114(13) . ?
P5A P4A 2.130(14) . ?
P1A P2A 2.127(12) . ?
P4A P3A 2.118(12) . ?
P2A P3A 2.153(10) . ?
P6A P10A 2.097(13) . ?
P6A P7A 2.108(13) . ?
P10A P9A 2.151(13) . ?
P7A P8A 2.145(12) . ?
P8A P9A 2.139(12) . ?

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 P1 53.36(6) . . ?
P5 Fe1 P2 94.05(6) . . ?
P4 Fe1 P5 54.12(7) . . ?
P4 Fe1 P1 94.46(6) . . ?
P4 Fe1 P2 95.49(6) . . ?
P2 Fe1 P1 53.50(6) . . ?
P3 Fe1 P5 95.31(7) . . ?
P3 Fe1 P1 94.72(6) . . ?
P3 Fe1 P4 55.16(7) . . ?
P3 Fe1 P2 54.49(7) . . ?
C1 Fe1 P5 101.79(12) . . ?
C1 Fe1 P1 97.11(11) . . ?
C1 Fe1 P4 135.73(12) . . ?
C1 Fe1 P2 125.36(11) . . ?
C1 Fe1 P3 162.78(11) . . ?
C1 Fe1 C20 39.63(14) . . ?
C1 Fe1 C24 66.98(15) . . ?
C1 Fe1 P5A 100.3(3) . . ?
C1 Fe1 P1A 110.6(2) . . ?
C14 Fe1 P5 126.86(12) . . ?
C14 Fe1 P1 163.54(12) . . ?
C14 Fe1 P4 97.12(11) . . ?
C14 Fe1 P2 136.23(12) . . ?
C14 Fe1 P3 101.48(12) . . ?
C14 Fe1 C1 66.45(15) . . ?
C14 Fe1 C16 66.76(14) . . ?
C14 Fe1 C20 39.61(15) . . ?
C14 Fe1 C24 39.96(14) . . ?
C14 Fe1 P5A 140.5(3) . . ?
C14 Fe1 P1A 162.2(3) . . ?
C16 Fe1 P5 135.88(12) . . ?
C16 Fe1 P1 101.46(11) . . ?
C16 Fe1 P4 163.86(11) . . ?
C16 Fe1 P2 96.05(10) . . ?
C16 Fe1 P3 125.08(11) . . ?
C16 Fe1 C1 39.89(14) . . ?
C16 Fe1 C20 66.91(14) . . ?
C16 Fe1 C24 39.92(15) . . ?
C16 Fe1 P5A 127.2(3) . . ?
C16 Fe1 P1A 99.3(2) . . ?
C20 Fe1 P5 97.53(12) . . ?
C20 Fe1 P1 126.22(12) . . ?
C20 Fe1 P4 101.47(12) . . ?
C20 Fe1 P2 162.91(11) . . ?
C20 Fe1 P3 136.10(12) . . ?
C20 Fe1 C24 67.09(15) . . ?
C20 Fe1 P5A 106.3(3) . . ?
C20 Fe1 P1A 146.8(3) . . ?
C24 Fe1 P5 164.61(12) . . ?
C24 Fe1 P1 135.84(11) . . ?
C24 Fe1 P4 126.26(12) . . ?
C24 Fe1 P2 101.07(11) . . ?
C24 Fe1 P3 95.83(11) . . ?
C24 Fe1 P5A 166.6(3) . . ?
C24 Fe1 P1A 122.2(3) . . ?
P1A Fe1 P5A 56.7(4) . . ?
P5 Fe3 P7 146.67(7) . . ?
P5 Fe3 P2 90.19(6) . . ?
P10 Fe3 P5 83.65(6) . . ?
P10 Fe3 P7 89.64(5) . . ?
P10 Fe3 P2 156.57(7) . . ?
P4 Fe3 P5 52.34(7) . . ?
P4 Fe3 P10 102.16(7) . . ?
P4 Fe3 P7 159.80(8) . . ?
P4 Fe3 P2 91.66(6) . . ?
P4 Fe3 P8 110.52(7) . . ?
P4 Fe3 P9 83.70(6) . . ?
P2 Fe3 P7 83.15(4) . . ?
P8 Fe3 P5 160.03(8) . . ?
P8 Fe3 P10 91.43(5) . . ?
P8 Fe3 P7 52.15(6) . . ?
P8 Fe3 P2 101.44(6) . . ?
P3 Fe3 P5 91.34(6) . . ?
P3 Fe3 P10 149.74(7) . . ?
P3 Fe3 P7 109.63(6) . . ?
P3 Fe3 P4 53.31(7) . . ?
P3 Fe3 P2 52.58(6) . . ?
P3 Fe3 P8 83.18(5) . . ?
P3 Fe3 P9 102.54(6) . . ?
P9 Fe3 P5 110.12(7) . . ?
P9 Fe3 P10 52.57(6) . . ?
P9 Fe3 P7 90.81(5) . . ?
P9 Fe3 P2 149.28(7) . . ?
P9 Fe3 P8 53.12(7) . . ?
P1A Fe3 P5A 55.4(4) . . ?
P1A Fe3 P10A 114.4(3) . . ?
P6A Fe3 P5A 117.5(4) . . ?
P6A Fe3 P1A 91.4(3) . . ?
P6A Fe3 P10A 55.3(4) . . ?
P10A Fe3 P5A 89.4(3) . . ?
P10 Fe2 P7 93.90(5) . . ?
P8 Fe2 P10 96.05(6) . . ?
P8 Fe2 P7 54.30(6) . . ?
P9 Fe2 P10 54.90(7) . . ?
P9 Fe2 P7 95.65(5) . . ?
P9 Fe2 P8 55.57(7) . . ?
C43 Fe2 P10 153.14(12) . . ?
C43 Fe2 P7 112.14(12) . . ?
C43 Fe2 P8 94.10(13) . . ?
C43 Fe2 P9 113.48(14) . . ?
C43 Fe2 C31 39.45(16) . . ?
C43 Fe2 P6A 131.1(3) . . ?
C43 Fe2 P10A 167.7(2) . . ?
C43 Fe2 P7A 96.1(3) . . ?
C13 Fe2 P10 109.70(14) . . ?
C13 Fe2 P7 113.90(15) . . ?
C13 Fe2 P8 152.95(15) . . ?
C13 Fe2 P9 148.44(15) . . ?
C13 Fe2 C43 66.55(18) . . ?
C13 Fe2 C53 41.50(18) . . ?
C13 Fe2 C29 40.18(19) . . ?
C13 Fe2 C31 66.80(19) . . ?
C13 Fe2 P6A 106.7(3) . . ?
C13 Fe2 P10A 103.3(2) . . ?
C13 Fe2 P7A 137.7(3) . . ?
C53 Fe2 P10 150.12(14) . . ?
C53 Fe2 P7 93.50(13) . . ?
C53 Fe2 P8 111.67(13) . . ?
C53 Fe2 P9 152.36(14) . . ?
C53 Fe2 C43 39.30(18) . . ?
C53 Fe2 C31 67.42(18) . . ?
C53 Fe2 P6A 102.2(3) . . ?
C53 Fe2 P10A 136.3(3) . . ?
C53 Fe2 P7A 100.5(2) . . ?
C29 Fe2 P10 94.48(13) . . ?
C29 Fe2 P7 153.94(15) . . ?
C29 Fe2 P8 148.45(16) . . ?
C29 Fe2 P9 109.32(14) . . ?
C29 Fe2 C43 65.06(18) . . ?
C29 Fe2 C53 67.79(17) . . ?
C29 Fe2 C31 38.34(18) . . ?
C29 Fe2 P6A 140.5(3) . . ?
C29 Fe2 P10A 102.8(3) . . ?
C29 Fe2 P7A 160.7(3) . . ?
C31 Fe2 P10 113.80(13) . . ?
C31 Fe2 P7 150.74(13) . . ?
C31 Fe2 P8 110.73(14) . . ?
C31 Fe2 P9 93.03(14) . . ?
C31 Fe2 P6A 169.5(3) . . ?
C31 Fe2 P10A 131.3(3) . . ?
C31 Fe2 P7A 123.8(3) . . ?
P6A Fe2 P10A 57.0(4) . . ?
P6A Fe2 P7A 55.0(3) . . ?
P10A Fe2 P7A 96.2(3) . . ?
Fe1 P5 Fe3 80.29(6) . . ?
P1 P5 Fe1 63.50(6) . . ?
P1 P5 Fe3 65.00(6) . . ?
P1 P5 P4 108.14(11) . . ?
P4 P5 Fe1 62.10(8) . . ?
P4 P5 Fe3 62.83(8) . . ?
Fe1 P1 Fe3 79.58(5) . . ?
P5 P1 Fe1 63.14(7) . . ?
P5 P1 Fe3 63.67(7) . . ?
P5 P1 P2 108.67(10) . . ?
P2 P1 Fe1 63.07(6) . . ?
P2 P1 Fe3 63.66(6) . . ?
Fe2 P6 Fe3 79.30(5) . . ?
P10 P6 Fe3 63.63(6) . . ?
P10 P6 Fe2 62.28(6) . . ?
P7 P6 Fe3 64.09(5) . . ?
P7 P6 Fe2 62.77(6) . . ?
P7 P6 P10 108.26(9) . . ?
Fe2 P10 Fe3 80.64(4) . . ?
P6 P10 Fe3 64.81(5) . . ?
P6 P10 Fe2 64.36(5) . . ?
P6 P10 P9 107.95(8) . . ?
P9 P10 Fe3 62.93(6) . . ?
P9 P10 Fe2 61.37(6) . . ?
Fe2 P7 Fe3 80.21(4) . . ?
P6 P7 Fe3 64.78(5) . . ?
P6 P7 Fe2 64.33(5) . . ?
P6 P7 P8 108.81(8) . . ?
P8 P7 Fe3 63.21(6) . . ?
P8 P7 Fe2 61.97(6) . . ?
Fe1 P4 Fe3 81.86(5) . . ?
P5 P4 Fe1 63.78(7) . . ?
P5 P4 Fe3 64.83(7) . . ?
P5 P4 P3 107.71(9) . . ?
P3 P4 Fe1 62.24(6) . . ?
P3 P4 Fe3 63.34(6) . . ?
Fe1 P2 Fe3 80.25(4) . . ?
P1 P2 Fe1 63.43(5) . . ?
P1 P2 Fe3 64.90(5) . . ?
P1 P2 P3 107.65(7) . . ?
P3 P2 Fe1 61.74(5) . . ?
P3 P2 Fe3 62.67(5) . . ?
Fe2 P8 Fe3 81.57(5) . . ?
P7 P8 Fe3 64.64(6) . . ?
P7 P8 Fe2 63.73(6) . . ?
P7 P8 P9 107.14(9) . . ?
P9 P8 Fe3 63.13(6) . . ?
P9 P8 Fe2 61.65(6) . . ?
Fe1 P3 Fe3 82.03(5) . . ?
P4 P3 Fe1 62.60(6) . . ?
P4 P3 Fe3 63.35(6) . . ?
P2 P3 Fe1 63.77(6) . . ?
P2 P3 Fe3 64.75(6) . . ?
P2 P3 P4 107.82(8) . . ?
Fe2 P9 Fe3 82.34(5) . . ?
P10 P9 Fe3 64.49(6) . . ?
P10 P9 Fe2 63.73(6) . . ?
P10 P9 P8 107.84(9) . . ?
P8 P9 Fe3 63.76(6) . . ?
P8 P9 Fe2 62.77(6) . . ?
C16 C1 Fe1 70.0(2) . . ?
C16 C1 C11 125.2(3) . . ?
C20 C1 Fe1 70.3(2) . . ?
C20 C1 C16 108.3(3) . . ?
C20 C1 C11 126.4(4) . . ?
C11 C1 Fe1 127.2(3) . . ?
F14 C4 C6 119.4(3) . . ?
F14 C4 C46 115.5(3) . . ?
C6 C4 C46 125.0(3) . . ?
C4 C6 C12 113.0(3) . . ?
C4 C6 B2 121.2(3) . . ?
C12 C6 B2 125.4(3) . . ?
C26 C8 B2 120.1(3) . . ?
C34 C8 C26 112.1(3) . . ?
C34 C8 B2 127.4(3) . . ?
C30 C10 C52 112.6(3) . . ?
C30 C10 B2 126.2(3) . . ?
C52 C10 B2 120.2(3) . . ?
F1 C12 C6 121.2(3) . . ?
F1 C12 C22 114.9(3) . . ?
C22 C12 C6 123.9(4) . . ?
C20 C14 Fe1 70.5(2) . . ?
C20 C14 C24 109.0(3) . . ?
C20 C14 C57 124.7(4) . . ?
C24 C14 Fe1 70.5(2) . . ?
C24 C14 C57 126.3(4) . . ?
C57 C14 Fe1 127.4(3) . . ?
C1 C16 Fe1 70.1(2) . . ?
C1 C16 C24 108.1(3) . . ?
C1 C16 C66 125.9(4) . . ?
C24 C16 Fe1 70.4(2) . . ?
C24 C16 C66 125.9(3) . . ?
C66 C16 Fe1 127.4(3) . . ?
C28 C18 C42 112.9(3) . . ?
C28 C18 B2 126.0(3) . . ?
C42 C18 B2 120.4(3) . . ?
C1 C20 Fe1 70.1(2) . . ?
C1 C20 C59 125.4(4) . . ?
C14 C20 Fe1 69.9(2) . . ?
C14 C20 C1 107.7(3) . . ?
C14 C20 C59 126.8(4) . . ?
C59 C20 Fe1 128.4(3) . . ?
F36 C22 C12 120.4(4) . . ?
F36 C22 C40 119.4(3) . . ?
C40 C22 C12 120.2(3) . . ?
C14 C24 Fe1 69.6(2) . . ?
C14 C24 C5 126.9(4) . . ?
C16 C24 Fe1 69.7(2) . . ?
C16 C24 C14 106.9(3) . . ?
C16 C24 C5 126.1(4) . . ?
C5 C24 Fe1 127.3(3) . . ?
F4 C26 C8 118.9(3) . . ?
F4 C26 C56 115.8(3) . . ?
C56 C26 C8 125.3(3) . . ?
F10 C28 C18 120.8(3) . . ?
F10 C28 C48 114.8(3) . . ?
C18 C28 C48 124.4(4) . . ?
F6 C30 C10 120.8(3) . . ?
F6 C30 C38 114.6(3) . . ?
C38 C30 C10 124.5(3) . . ?
F32 C32 C34 120.8(3) . . ?
F32 C32 C60 118.6(4) . . ?
C34 C32 C60 120.6(3) . . ?
F12 C34 C8 120.1(3) . . ?
F12 C34 C32 115.3(3) . . ?
C32 C34 C8 124.6(3) . . ?
F21 C36 C38 121.3(3) . . ?
F21 C36 C54 120.8(4) . . ?
C54 C36 C38 117.9(3) . . ?
F24 C38 C30 120.2(3) . . ?
F24 C38 C36 119.6(3) . . ?
C36 C38 C30 120.1(3) . . ?
F8 C40 C22 120.2(4) . . ?
F8 C40 C46 120.7(4) . . ?
C22 C40 C46 119.1(3) . . ?
F16 C42 C18 119.3(3) . . ?
F16 C42 C39 116.0(3) . . ?
C39 C42 C18 124.7(4) . . ?
C62 C44 C21 112.5(4) . . ?
C62 C44 B1 127.4(4) . . ?
C21 C44 B1 120.1(3) . . ?
F40 C46 C4 120.9(4) . . ?
F40 C46 C40 120.3(3) . . ?
C40 C46 C4 118.8(4) . . ?
F11 C48 C28 120.1(4) . . ?
F11 C48 C19 120.4(4) . . ?
C19 C48 C28 119.5(4) . . ?
C64 C50 B1 119.9(4) . . ?
C49 C50 C64 113.3(4) . . ?
C49 C50 B1 126.7(4) . . ?
F20 C52 C10 119.3(3) . . ?
F20 C52 C54 116.2(3) . . ?
C54 C52 C10 124.6(3) . . ?
F3 C54 C36 119.4(3) . . ?
F3 C54 C52 120.5(3) . . ?
C36 C54 C52 120.2(3) . . ?
F25 C56 C26 120.7(3) . . ?
F25 C56 C60 119.1(4) . . ?
C26 C56 C60 120.3(3) . . ?
C9 C58 B1 125.7(4) . . ?
C37 C58 C9 112.7(4) . . ?
C37 C58 B1 121.3(3) . . ?
F26 C60 C32 121.9(3) . . ?
F26 C60 C56 121.0(4) . . ?
C56 C60 C32 117.1(4) . . ?
F5 C62 C44 120.2(4) . . ?
F5 C62 C41 115.1(3) . . ?
C41 C62 C44 124.8(4) . . ?
F18 C64 C50 118.9(4) . . ?
F18 C64 C3 116.4(4) . . ?
C3 C64 C50 124.7(4) . . ?
C16 C66 H66A 109.5 . . ?
C16 C66 H66B 109.5 . . ?
C16 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
F7 C68 C69 120.6(4) . . ?
F7 C68 C47 118.9(4) . . ?
C69 C68 C47 120.6(4) . . ?
F34 C69 C68 114.7(4) . . ?
F34 C69 C35 121.2(4) . . ?
C68 C69 C35 124.1(4) . . ?
C69 C35 B1 128.1(4) . . ?
C45 C35 C69 112.0(4) . . ?
C45 C35 B1 119.9(3) . . ?
F28 C9 C58 121.5(4) . . ?
F28 C9 C55 114.4(4) . . ?
C55 C9 C58 124.1(4) . . ?
F22 C37 C58 118.7(4) . . ?
C25 C37 F22 115.9(4) . . ?
C25 C37 C58 125.3(4) . . ?
F30 C19 C48 120.2(4) . . ?
F30 C19 C39 120.4(4) . . ?
C48 C19 C39 119.4(4) . . ?
F31 C39 C42 121.0(4) . . ?
F31 C39 C19 119.9(4) . . ?
C19 C39 C42 119.1(4) . . ?
C24 C5 H5A 109.5 . . ?
C24 C5 H5B 109.5 . . ?
C24 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F13 C41 C62 120.9(4) . . ?
F13 C41 C23 119.6(4) . . ?
C23 C41 C62 119.6(4) . . ?
F29 C21 C44 119.5(4) . . ?
F29 C21 C7 115.6(4) . . ?
C7 C21 C44 124.9(4) . . ?
C53 C43 Fe2 70.0(2) . . ?
C53 C43 C31 110.9(4) . . ?
C53 C43 C63 127.3(4) . . ?
C31 C43 Fe2 70.7(2) . . ?
C31 C43 C63 121.7(5) . . ?
C63 C43 Fe2 128.2(3) . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F38 C45 C35 119.0(4) . . ?
F38 C45 C51 115.2(4) . . ?
C51 C45 C35 125.8(4) . . ?
F15 C23 C41 120.4(4) . . ?
F15 C23 C7 121.4(4) . . ?
C41 C23 C7 118.2(4) . . ?
F35 C47 C68 121.0(4) . . ?
F35 C47 C51 121.3(4) . . ?
C51 C47 C68 117.6(4) . . ?
F2 C3 C64 121.0(4) . . ?
F2 C3 C15 119.7(4) . . ?
C64 C3 C15 119.3(4) . . ?
F27 C49 C50 121.3(4) . . ?
F27 C49 C61 115.5(4) . . ?
C61 C49 C50 123.2(4) . . ?
F33 C25 C37 121.4(4) . . ?
F33 C25 C27 119.4(4) . . ?
C37 C25 C27 119.1(4) . . ?
F23 C51 C45 121.2(4) . . ?
F23 C51 C47 119.0(4) . . ?
C45 C51 C47 119.8(4) . . ?
C53 C13 Fe2 69.7(2) . . ?
C29 C13 Fe2 70.2(2) . . ?
C29 C13 C53 106.5(4) . . ?
C29 C13 C67 128.8(5) . . ?
C67 C13 Fe2 126.8(3) . . ?
C67 C13 C53 124.6(5) . . ?
C43 C53 Fe2 70.7(2) . . ?
C43 C53 C13 105.2(4) . . ?
C43 C53 C2 125.8(5) . . ?
C13 C53 Fe2 68.8(2) . . ?
C2 C53 Fe2 127.5(3) . . ?
C2 C53 C13 128.9(5) . . ?
F9 C27 C25 120.1(4) . . ?
F9 C27 C55 121.1(4) . . ?
C55 C27 C25 118.8(4) . . ?
F17 C55 C9 120.4(4) . . ?
F17 C55 C27 119.7(4) . . ?
C27 C55 C9 119.9(4) . . ?
F37 C7 C21 121.0(4) . . ?
F37 C7 C23 119.1(4) . . ?
C21 C7 C23 119.9(4) . . ?
C14 C57 H57A 109.5 . . ?
C14 C57 H57B 109.5 . . ?
C14 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C13 C29 Fe2 69.6(2) . . ?
C13 C29 C65 123.7(5) . . ?
C31 C29 Fe2 71.8(3) . . ?
C31 C29 C13 110.3(4) . . ?
C31 C29 C65 125.9(5) . . ?
C65 C29 Fe2 126.1(3) . . ?
C20 C59 H59A 109.5 . . ?
C20 C59 H59B 109.5 . . ?
C20 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
F19 C15 C3 120.3(4) . . ?
F19 C15 C61 121.2(4) . . ?
C61 C15 C3 118.5(4) . . ?
F39 C61 C49 119.5(4) . . ?
F39 C61 C15 119.6(4) . . ?
C15 C61 C49 120.9(4) . . ?
C43 C31 Fe2 69.8(2) . . ?
C43 C31 C33 125.7(5) . . ?
C29 C31 Fe2 69.8(3) . . ?
C29 C31 C43 107.0(4) . . ?
C29 C31 C33 127.2(4) . . ?
C33 C31 Fe2 128.5(3) . . ?
C6 B2 C10 114.2(3) . . ?
C6 B2 C18 100.4(3) . . ?
C8 B2 C6 113.8(3) . . ?
C8 B2 C10 100.0(3) . . ?
C8 B2 C18 115.2(3) . . ?
C10 B2 C18 114.0(3) . . ?
C43 C63 H63A 109.5 . . ?
C43 C63 H63B 109.5 . . ?
C43 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C53 C2 H2A 109.5 . . ?
C53 C2 H2B 109.5 . . ?
C53 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C44 B1 C58 102.4(3) . . ?
C44 B1 C35 113.0(3) . . ?
C50 B1 C44 111.8(3) . . ?
C50 B1 C58 113.7(3) . . ?
C50 B1 C35 102.6(3) . . ?
C58 B1 C35 113.7(3) . . ?
C29 C65 H65A 109.5 . . ?
C29 C65 H65B 109.5 . . ?
C29 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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 . . ?
C13 C67 H67A 109.5 . . ?
C13 C67 H67B 109.5 . . ?
C13 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Cl2 C17 H17A 108.8 . . ?
Cl2 C17 H17B 108.8 . . ?
Cl1 C17 Cl2 113.8(4) . . ?
Cl1 C17 H17A 108.8 . . ?
Cl1 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
Fe1 P5A Fe3 86.4(3) . . ?
P1A P5A Fe1 61.1(3) . . ?
P1A P5A Fe3 61.3(3) . . ?
P1A P5A P4A 108.8(5) . . ?
P4A P5A Fe1 67.2(4) . . ?
P4A P5A Fe3 70.3(4) . . ?
Fe1 P1A Fe3 87.9(2) . . ?
P5A P1A Fe1 62.2(3) . . ?
P5A P1A Fe3 63.3(3) . . ?
P5A P1A P2A 108.3(4) . . ?
P2A P1A Fe1 66.5(3) . . ?
P2A P1A Fe3 68.5(3) . . ?
Fe1 P4A Fe3 77.2(3) . . ?
P5A P4A Fe1 58.6(4) . . ?
P5A P4A Fe3 57.9(4) . . ?
P3A P4A Fe1 65.5(3) . . ?
P3A P4A Fe3 68.0(3) . . ?
P3A P4A P5A 107.3(5) . . ?
Fe1 P2A Fe3 79.55(19) . . ?
P1A P2A Fe1 58.5(3) . . ?
P1A P2A Fe3 58.2(3) . . ?
P1A P2A P3A 107.0(4) . . ?
P3A P2A Fe1 65.7(2) . . ?
P3A P2A Fe3 69.2(3) . . ?
Fe1 P3A Fe3 74.78(19) . . ?
P4A P3A Fe1 63.1(4) . . ?
P4A P3A Fe3 63.8(4) . . ?
P4A P3A P2A 108.6(5) . . ?
P2A P3A Fe1 61.6(3) . . ?
P2A P3A Fe3 61.0(3) . . ?
Fe2 P6A Fe3 89.7(3) . . ?
P10A P6A Fe3 63.6(3) . . ?
P10A P6A Fe2 62.9(3) . . ?
P10A P6A P7A 109.3(5) . . ?
P7A P6A Fe3 69.2(3) . . ?
P7A P6A Fe2 67.7(3) . . ?
Fe2 P10A Fe3 87.0(3) . . ?
P6A P10A Fe3 61.1(3) . . ?
P6A P10A Fe2 60.1(3) . . ?
P6A P10A P9A 108.4(4) . . ?
P9A P10A Fe3 69.6(3) . . ?
P9A P10A Fe2 69.2(3) . . ?
Fe2 P7A Fe3 79.6(3) . . ?
P6A P7A Fe3 57.8(3) . . ?
P6A P7A Fe2 57.3(3) . . ?
P6A P7A P8A 107.3(5) . . ?
P8A P7A Fe3 68.9(3) . . ?
P8A P7A Fe2 68.3(3) . . ?
Fe2 P8A Fe3 73.81(19) . . ?
P7A P8A Fe3 61.4(3) . . ?
P7A P8A Fe2 60.2(3) . . ?
P9A P8A Fe3 63.4(3) . . ?
P9A P8A Fe2 63.4(3) . . ?
P9A P8A P7A 108.3(5) . . ?
Fe2 P9A Fe3 76.4(2) . . ?
P10A P9A Fe3 57.7(3) . . ?
P10A P9A Fe2 56.8(3) . . ?
P8A P9A Fe3 67.6(3) . . ?
P8A P9A Fe2 66.3(3) . . ?
P8A P9A P10A 106.6(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
Fe1 C1 C16 C24 60.4(2) . . . . ?
Fe1 C1 C16 C66 -122.4(3) . . . . ?
Fe1 C1 C20 C14 -60.0(2) . . . . ?
Fe1 C1 C20 C59 123.6(4) . . . . ?
Fe1 C14 C20 C1 60.1(2) . . . . ?
Fe1 C14 C20 C59 -123.5(4) . . . . ?
Fe1 C14 C24 C16 -60.0(2) . . . . ?
Fe1 C14 C24 C5 121.9(4) . . . . ?
Fe1 C16 C24 C14 59.9(2) . . . . ?
Fe1 C16 C24 C5 -122.0(4) . . . . ?
Fe2 C43 C53 C13 60.5(2) . . . . ?
Fe2 C43 C53 C2 -122.8(4) . . . . ?
Fe2 C43 C31 C29 -60.3(3) . . . . ?
Fe2 C43 C31 C33 123.6(5) . . . . ?
Fe2 C13 C53 C43 -61.9(3) . . . . ?
Fe2 C13 C53 C2 121.7(4) . . . . ?
Fe2 C13 C29 C31 60.4(3) . . . . ?
Fe2 C13 C29 C65 -120.5(4) . . . . ?
Fe2 C29 C31 C43 60.3(3) . . . . ?
Fe2 C29 C31 C33 -123.6(5) . . . . ?
F1 C12 C22 F36 -0.4(5) . . . . ?
F1 C12 C22 C40 -179.7(3) . . . . ?
F4 C26 C56 F25 -0.2(6) . . . . ?
F4 C26 C56 C60 178.7(4) . . . . ?
F6 C30 C38 F24 -1.8(6) . . . . ?
F6 C30 C38 C36 177.1(4) . . . . ?
F8 C40 C46 F40 0.1(6) . . . . ?
F8 C40 C46 C4 179.8(3) . . . . ?
F10 C28 C48 F11 0.7(5) . . . . ?
F10 C28 C48 C19 -178.6(3) . . . . ?
F14 C4 C6 C12 178.1(3) . . . . ?
F14 C4 C6 B2 5.6(5) . . . . ?
F14 C4 C46 F40 1.5(5) . . . . ?
F14 C4 C46 C40 -178.2(3) . . . . ?
F16 C42 C39 F31 1.6(6) . . . . ?
F16 C42 C39 C19 -177.5(4) . . . . ?
F18 C64 C3 F2 -0.8(6) . . . . ?
F18 C64 C3 C15 179.4(4) . . . . ?
F20 C52 C54 F3 -2.9(6) . . . . ?
F20 C52 C54 C36 176.0(4) . . . . ?
F22 C37 C25 F33 3.2(6) . . . . ?
F22 C37 C25 C27 -176.5(4) . . . . ?
F28 C9 C55 F17 1.0(6) . . . . ?
F28 C9 C55 C27 179.6(4) . . . . ?
F30 C19 C39 F31 0.0(6) . . . . ?
F30 C19 C39 C42 179.2(4) . . . . ?
F32 C32 C34 F12 0.0(5) . . . . ?
F32 C32 C34 C8 -179.7(4) . . . . ?
F32 C32 C60 F26 0.1(6) . . . . ?
F32 C32 C60 C56 -179.3(4) . . . . ?
F34 C69 C35 C45 174.7(3) . . . . ?
F34 C69 C35 B1 -2.4(6) . . . . ?
F36 C22 C40 F8 0.7(5) . . . . ?
F36 C22 C40 C46 -179.6(3) . . . . ?
F38 C45 C51 F23 1.5(6) . . . . ?
F38 C45 C51 C47 -177.5(4) . . . . ?
F5 C62 C41 F13 -2.8(6) . . . . ?
F5 C62 C41 C23 177.4(4) . . . . ?
F21 C36 C38 F24 0.4(6) . . . . ?
F21 C36 C38 C30 -178.5(4) . . . . ?
F21 C36 C54 F3 0.2(6) . . . . ?
F21 C36 C54 C52 -178.8(4) . . . . ?
F11 C48 C19 F30 -0.3(6) . . . . ?
F11 C48 C19 C39 178.0(4) . . . . ?
F25 C56 C60 F26 -0.6(6) . . . . ?
F25 C56 C60 C32 178.9(4) . . . . ?
F13 C41 C23 F15 -1.2(7) . . . . ?
F13 C41 C23 C7 179.0(4) . . . . ?
F27 C49 C61 F39 -0.1(6) . . . . ?
F27 C49 C61 C15 179.3(4) . . . . ?
F7 C68 C69 F34 3.7(5) . . . . ?
F7 C68 C69 C35 -176.6(4) . . . . ?
F7 C68 C47 F35 -1.4(6) . . . . ?
F7 C68 C47 C51 -179.7(4) . . . . ?
F29 C21 C7 F37 -0.6(7) . . . . ?
F29 C21 C7 C23 178.4(4) . . . . ?
F15 C23 C7 F37 1.5(7) . . . . ?
F15 C23 C7 C21 -177.6(4) . . . . ?
F2 C3 C15 F19 -0.7(6) . . . . ?
F2 C3 C15 C61 178.5(4) . . . . ?
F33 C25 C27 F9 -1.4(6) . . . . ?
F33 C25 C27 C55 179.4(4) . . . . ?
F35 C47 C51 F23 0.8(6) . . . . ?
F35 C47 C51 C45 179.8(4) . . . . ?
F9 C27 C55 F17 -0.6(7) . . . . ?
F9 C27 C55 C9 -179.2(4) . . . . ?
F19 C15 C61 F39 1.0(6) . . . . ?
F19 C15 C61 C49 -178.4(4) . . . . ?
C1 C16 C24 Fe1 -60.2(2) . . . . ?
C1 C16 C24 C14 -0.3(4) . . . . ?
C1 C16 C24 C5 177.8(3) . . . . ?
C4 C6 C12 F1 179.9(3) . . . . ?
C4 C6 C12 C22 -0.1(5) . . . . ?
C4 C6 B2 C8 -164.2(3) . . . . ?
C4 C6 B2 C10 -50.3(5) . . . . ?
C4 C6 B2 C18 72.1(4) . . . . ?
C6 C4 C46 F40 179.8(3) . . . . ?
C6 C4 C46 C40 0.1(6) . . . . ?
C6 C12 C22 F36 179.6(3) . . . . ?
C6 C12 C22 C40 0.3(6) . . . . ?
C8 C26 C56 F25 -179.7(4) . . . . ?
C8 C26 C56 C60 -0.7(6) . . . . ?
C10 C30 C38 F24 178.7(4) . . . . ?
C10 C30 C38 C36 -2.3(7) . . . . ?
C10 C52 C54 F3 177.6(4) . . . . ?
C10 C52 C54 C36 -3.5(7) . . . . ?
C12 C6 B2 C8 24.2(5) . . . . ?
C12 C6 B2 C10 138.2(4) . . . . ?
C12 C6 B2 C18 -99.4(4) . . . . ?
C12 C22 C40 F8 180.0(3) . . . . ?
C12 C22 C40 C46 -0.3(6) . . . . ?
C16 C1 C20 Fe1 59.9(2) . . . . ?
C16 C1 C20 C14 -0.1(4) . . . . ?
C16 C1 C20 C59 -176.5(3) . . . . ?
C18 C28 C48 F11 -178.9(3) . . . . ?
C18 C28 C48 C19 1.8(6) . . . . ?
C18 C42 C39 F31 -178.8(4) . . . . ?
C18 C42 C39 C19 2.0(6) . . . . ?
C20 C1 C16 Fe1 -60.1(2) . . . . ?
C20 C1 C16 C24 0.3(4) . . . . ?
C20 C1 C16 C66 177.6(3) . . . . ?
C20 C14 C24 Fe1 60.3(3) . . . . ?
C20 C14 C24 C16 0.3(4) . . . . ?
C20 C14 C24 C5 -177.8(3) . . . . ?
C22 C40 C46 F40 -179.6(3) . . . . ?
C22 C40 C46 C4 0.2(6) . . . . ?
C24 C14 C20 Fe1 -60.2(2) . . . . ?
C24 C14 C20 C1 -0.1(4) . . . . ?
C24 C14 C20 C59 176.3(3) . . . . ?
C26 C8 C34 F12 178.7(3) . . . . ?
C26 C8 C34 C32 -1.7(6) . . . . ?
C26 C8 B2 C6 50.8(5) . . . . ?
C26 C8 B2 C10 -71.4(4) . . . . ?
C26 C8 B2 C18 165.9(3) . . . . ?
C26 C56 C60 F26 -179.5(4) . . . . ?
C26 C56 C60 C32 0.0(6) . . . . ?
C28 C18 C42 F16 176.7(3) . . . . ?
C28 C18 C42 C39 -2.8(6) . . . . ?
C28 C18 B2 C6 -96.4(4) . . . . ?
C28 C18 B2 C8 140.9(4) . . . . ?
C28 C18 B2 C10 26.1(5) . . . . ?
C28 C48 C19 F30 179.0(3) . . . . ?
C28 C48 C19 C39 -2.7(6) . . . . ?
C30 C10 C52 F20 -177.2(3) . . . . ?
C30 C10 C52 C54 2.2(6) . . . . ?
C30 C10 B2 C6 -27.3(5) . . . . ?
C30 C10 B2 C8 94.6(4) . . . . ?
C30 C10 B2 C18 -141.9(4) . . . . ?
C34 C8 C26 F4 -178.0(3) . . . . ?
C34 C8 C26 C56 1.5(6) . . . . ?
C34 C8 B2 C6 -137.5(4) . . . . ?
C34 C8 B2 C10 100.4(4) . . . . ?
C34 C8 B2 C18 -22.3(5) . . . . ?
C34 C32 C60 F26 179.3(4) . . . . ?
C34 C32 C60 C56 -0.2(6) . . . . ?
C38 C36 C54 F3 -179.4(4) . . . . ?
C38 C36 C54 C52 1.6(6) . . . . ?
C42 C18 C28 F10 -178.7(3) . . . . ?
C42 C18 C28 C48 0.8(6) . . . . ?
C42 C18 B2 C6 72.9(4) . . . . ?
C42 C18 B2 C8 -49.8(5) . . . . ?
C42 C18 B2 C10 -164.6(3) . . . . ?
C44 C62 C41 F13 177.3(4) . . . . ?
C44 C62 C41 C23 -2.6(7) . . . . ?
C44 C21 C7 F37 -178.8(4) . . . . ?
C44 C21 C7 C23 0.3(7) . . . . ?
C46 C4 C6 C12 -0.1(5) . . . . ?
C46 C4 C6 B2 -172.6(3) . . . . ?
C48 C19 C39 F31 -178.2(4) . . . . ?
C48 C19 C39 C42 1.0(6) . . . . ?
C50 C64 C3 F2 178.2(4) . . . . ?
C50 C64 C3 C15 -1.6(6) . . . . ?
C50 C49 C61 F39 -179.3(4) . . . . ?
C50 C49 C61 C15 0.1(7) . . . . ?
C52 C10 C30 F6 -178.8(3) . . . . ?
C52 C10 C30 C38 0.6(6) . . . . ?
C52 C10 B2 C6 164.6(3) . . . . ?
C52 C10 B2 C8 -73.5(4) . . . . ?
C52 C10 B2 C18 50.0(5) . . . . ?
C54 C36 C38 F24 -179.9(4) . . . . ?
C54 C36 C38 C30 1.1(6) . . . . ?
C58 C9 C55 F17 -179.4(4) . . . . ?
C58 C9 C55 C27 -0.8(7) . . . . ?
C58 C37 C25 F33 -177.5(4) . . . . ?
C58 C37 C25 C27 2.9(7) . . . . ?
C60 C32 C34 F12 -179.2(3) . . . . ?
C60 C32 C34 C8 1.1(6) . . . . ?
C62 C44 C21 F29 178.3(4) . . . . ?
C62 C44 C21 C7 -3.6(7) . . . . ?
C62 C44 B1 C50 126.9(4) . . . . ?
C62 C44 B1 C58 -111.0(5) . . . . ?
C62 C44 B1 C35 11.8(6) . . . . ?
C62 C41 C23 F15 178.7(4) . . . . ?
C62 C41 C23 C7 -1.2(7) . . . . ?
C64 C50 C49 F27 177.8(4) . . . . ?
C64 C50 C49 C61 -3.0(6) . . . . ?
C64 C50 B1 C44 166.3(3) . . . . ?
C64 C50 B1 C58 50.8(5) . . . . ?
C64 C50 B1 C35 -72.4(4) . . . . ?
C64 C3 C15 F19 179.1(4) . . . . ?
C64 C3 C15 C61 -1.7(6) . . . . ?
C66 C16 C24 Fe1 122.5(4) . . . . ?
C66 C16 C24 C14 -177.6(3) . . . . ?
C66 C16 C24 C5 0.5(6) . . . . ?
C68 C69 C35 C45 -4.9(6) . . . . ?
C68 C69 C35 B1 178.0(4) . . . . ?
C68 C47 C51 F23 179.0(3) . . . . ?
C68 C47 C51 C45 -1.9(6) . . . . ?
C69 C68 C47 F35 178.9(4) . . . . ?
C69 C68 C47 C51 0.7(6) . . . . ?
C69 C35 C45 F38 -179.3(3) . . . . ?
C69 C35 C45 C51 3.7(6) . . . . ?
C69 C35 B1 C44 -127.9(4) . . . . ?
C69 C35 B1 C50 111.5(4) . . . . ?
C69 C35 B1 C58 -11.7(6) . . . . ?
C35 C45 C51 F23 178.6(4) . . . . ?
C35 C45 C51 C47 -0.4(7) . . . . ?
C9 C58 C37 F22 175.9(3) . . . . ?
C9 C58 C37 C25 -3.5(6) . . . . ?
C9 C58 B1 C44 -101.3(4) . . . . ?
C9 C58 B1 C50 19.6(6) . . . . ?
C9 C58 B1 C35 136.5(4) . . . . ?
C37 C58 C9 F28 -178.1(4) . . . . ?
C37 C58 C9 C55 2.4(6) . . . . ?
C37 C58 B1 C44 71.1(5) . . . . ?
C37 C58 B1 C50 -168.1(4) . . . . ?
C37 C58 B1 C35 -51.2(5) . . . . ?
C37 C25 C27 F9 178.2(4) . . . . ?
C37 C25 C27 C55 -0.9(7) . . . . ?
C41 C23 C7 F37 -178.7(4) . . . . ?
C41 C23 C7 C21 2.3(7) . . . . ?
C21 C44 C62 F5 -175.2(4) . . . . ?
C21 C44 C62 C41 4.7(6) . . . . ?
C21 C44 B1 C50 -52.4(5) . . . . ?
C21 C44 B1 C58 69.7(5) . . . . ?
C21 C44 B1 C35 -167.5(4) . . . . ?
C11 C1 C16 Fe1 122.1(4) . . . . ?
C11 C1 C16 C24 -177.5(3) . . . . ?
C11 C1 C16 C66 -0.3(6) . . . . ?
C11 C1 C20 Fe1 -122.3(4) . . . . ?
C11 C1 C20 C14 177.7(3) . . . . ?
C11 C1 C20 C59 1.3(6) . . . . ?
C45 C35 B1 C44 55.2(5) . . . . ?
C45 C35 B1 C50 -65.4(4) . . . . ?
C45 C35 B1 C58 171.4(4) . . . . ?
C47 C68 C69 F34 -176.6(3) . . . . ?
C47 C68 C69 C35 3.0(6) . . . . ?
C3 C15 C61 F39 -178.2(4) . . . . ?
C3 C15 C61 C49 2.4(6) . . . . ?
C49 C50 C64 F18 -177.2(3) . . . . ?
C49 C50 C64 C3 3.8(6) . . . . ?
C49 C50 B1 C44 -17.5(6) . . . . ?
C49 C50 B1 C58 -132.9(4) . . . . ?
C49 C50 B1 C35 103.8(4) . . . . ?
C25 C27 C55 F17 178.6(4) . . . . ?
C25 C27 C55 C9 0.0(7) . . . . ?
C13 C29 C31 Fe2 -59.1(3) . . . . ?
C13 C29 C31 C43 1.2(5) . . . . ?
C13 C29 C31 C33 177.3(4) . . . . ?
C53 C43 C31 Fe2 58.5(3) . . . . ?
C53 C43 C31 C29 -1.8(5) . . . . ?
C53 C43 C31 C33 -177.9(4) . . . . ?
C53 C13 C29 Fe2 -60.6(3) . . . . ?
C53 C13 C29 C31 -0.2(5) . . . . ?
C53 C13 C29 C65 178.9(4) . . . . ?
C57 C14 C20 Fe1 122.7(4) . . . . ?
C57 C14 C20 C1 -177.2(3) . . . . ?
C57 C14 C20 C59 -0.9(6) . . . . ?
C57 C14 C24 Fe1 -122.7(4) . . . . ?
C57 C14 C24 C16 177.3(4) . . . . ?
C57 C14 C24 C5 -0.8(6) . . . . ?
C29 C13 C53 Fe2 61.0(3) . . . . ?
C29 C13 C53 C43 -0.9(4) . . . . ?
C29 C13 C53 C2 -177.3(4) . . . . ?
C31 C43 C53 Fe2 -58.9(3) . . . . ?
C31 C43 C53 C13 1.6(4) . . . . ?
C31 C43 C53 C2 178.2(4) . . . . ?
B2 C6 C12 F1 -7.9(6) . . . . ?
B2 C6 C12 C22 172.1(4) . . . . ?
B2 C8 C26 F4 -5.0(5) . . . . ?
B2 C8 C26 C56 174.4(4) . . . . ?
B2 C8 C34 F12 6.4(6) . . . . ?
B2 C8 C34 C32 -174.0(4) . . . . ?
B2 C10 C30 F6 12.4(6) . . . . ?
B2 C10 C30 C38 -168.2(4) . . . . ?
B2 C10 C52 F20 -7.6(6) . . . . ?
B2 C10 C52 C54 171.8(4) . . . . ?
B2 C18 C28 F10 -8.7(6) . . . . ?
B2 C18 C28 C48 170.9(4) . . . . ?
B2 C18 C42 F16 6.1(5) . . . . ?
B2 C18 C42 C39 -173.4(4) . . . . ?
C63 C43 C53 Fe2 123.4(4) . . . . ?
C63 C43 C53 C13 -176.1(4) . . . . ?
C63 C43 C53 C2 0.5(7) . . . . ?
C63 C43 C31 Fe2 -123.7(4) . . . . ?
C63 C43 C31 C29 176.1(4) . . . . ?
C63 C43 C31 C33 -0.1(7) . . . . ?
B1 C44 C62 F5 5.4(7) . . . . ?
B1 C44 C62 C41 -174.6(4) . . . . ?
B1 C44 C21 F29 -2.2(6) . . . . ?
B1 C44 C21 C7 175.9(4) . . . . ?
B1 C50 C64 F18 -0.5(6) . . . . ?
B1 C50 C64 C3 -179.5(4) . . . . ?
B1 C50 C49 F27 1.3(6) . . . . ?
B1 C50 C49 C61 -179.5(4) . . . . ?
B1 C58 C9 F28 -5.2(6) . . . . ?
B1 C58 C9 C55 175.3(4) . . . . ?
B1 C58 C37 F22 2.7(6) . . . . ?
B1 C58 C37 C25 -176.7(4) . . . . ?
B1 C35 C45 F38 -1.9(6) . . . . ?
B1 C35 C45 C51 -179.0(4) . . . . ?
C65 C29 C31 Fe2 121.9(4) . . . . ?
C65 C29 C31 C43 -177.9(4) . . . . ?
C65 C29 C31 C33 -1.8(7) . . . . ?
C67 C13 C53 Fe2 -121.4(4) . . . . ?
C67 C13 C53 C43 176.7(4) . . . . ?
C67 C13 C53 C2 0.3(6) . . . . ?
C67 C13 C29 Fe2 121.9(4) . . . . ?
C67 C13 C29 C31 -177.7(4) . . . . ?
C67 C13 C29 C65 1.4(7) . . . . ?

_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 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.801
####################################################################### 
# 
# 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_cr1168
_database_code_depnum_ccdc_archive 'CCDC 2242850'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2022-11-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H30 As10 Fe3, 2(Al C16 F36 O4), 3(C6 H4 F2)'
_chemical_formula_sum            'C70 H42 Al2 As10 F78 Fe3 O8'
_chemical_formula_weight         3463.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         C70H42O8F78Al2Fe3As10
_chemical_oxdiff_usercomment     Tian_Koenig_TYM-211105-a-4
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'
As As -0.9300 1.0051 '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'

_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                   33.7409(2)
_cell_length_b                   14.01600(10)
_cell_length_c                   22.6687(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.8080(10)
_cell_angle_gamma                90
_cell_volume                     10453.57(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41734
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      71.4970
_cell_measurement_theta_min      2.6530
_shelx_estimated_absorpt_T_max   0.579
_shelx_estimated_absorpt_T_min   0.287
_exptl_absorpt_coefficient_mu    8.760
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.324
_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 green'
_exptl_crystal_density_diffrn    2.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 -1 0.0842
1 2 2 0.0952
2 -1 1 0.0721
-2 1 -1 0.0896
-2 -1 -2 0.0528
2 1 2 0.0855
1 -1 2 0.0696
1 -2 2 0.0770
-1 -1 -2 0.0535
0 0 1 0.0812
0 -1 2 0.0750
0 1 -2 0.0865
1 1 -2 0.0896
-1 -1 2 0.0820
-6 -7 8 0.0838
-5 -4 13 0.0761
0 -1 -2 0.0531
2 2 1 0.0758
1 0 0 0.0332
-1 0 0 0.0401
-2 1 -2 0.0732

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
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
1.0001 -2.0000 -1.0000 -0.0160 -0.0911 0.2128
1.0000 2.0000 2.0000 0.0111 -0.0247 -0.2685
2.0001 -1.0000 1.0000 0.0229 -0.1627 0.0397
-2.0001 1.0000 -1.0000 -0.0229 0.1627 -0.0397
-2.0000 -1.0000 -2.0000 -0.0134 0.1093 0.1843
2.0000 1.0000 2.0000 0.0134 -0.1093 -0.1843
1.0002 -1.0000 2.0000 0.0943 -0.1655 0.0176
1.0002 -2.0000 1.9999 0.1221 -0.2124 0.1129
-1.0000 -1.0000 -2.0000 -0.0388 0.0716 0.1732
0.0001 -0.0000 1.0000 0.0460 -0.0404 -0.0333
0.0002 -1.0000 2.0000 0.1198 -0.1278 0.0287
-0.0002 1.0000 -2.0000 -0.1198 0.1278 -0.0287
0.9998 1.0000 -2.0000 -0.1453 0.0901 -0.0399
-0.9998 -1.0000 2.0000 0.1453 -0.0901 0.0399
-6.0370 -7.3836 8.2938 0.7404 -0.4543 0.4953
-5.2181 -3.7625 13.3806 0.8532 -0.5208 -0.0285
-0.0001 -1.0000 -2.0000 -0.0643 0.0339 0.1620
1.9999 2.0000 1.0000 -0.0604 -0.0219 -0.2464
1.0000 0.0000 -0.0000 -0.0255 -0.0377 -0.0112
-1.0000 -0.0000 0.0000 0.0255 0.0377 0.0112
-2.0002 1.0000 -2.0000 -0.0689 0.2031 -0.0064

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            103420
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.908
_diffrn_reflns_theta_min         2.686
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_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 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  72.00   0.50    0.35    --   60.79 -95.00-180.00  102
  2  ω     19.00  90.00   0.50    0.35    --   60.79-125.00 -30.00  142
  3  ω     31.00  76.00   0.50    0.35    --   74.37-125.00  30.00   90
  4  ω     21.00  72.00   0.50    0.35    --   60.79 -95.00  90.00  102
  5  ω     21.00  72.00   0.50    0.35    --   60.79 -95.00  30.00  102
  6  ω     35.00  85.00   0.50    0.35    --   74.37 -95.00 -60.00  100
  7  ω     11.00  40.00   0.50    0.35    --   60.79 -30.00-150.00   58
  8  ω     11.00  40.00   0.50    0.35    --   60.79 -30.00-180.00   58
  9  ω   -111.00 -62.00   0.50    0.35    --  -61.39 -30.00 -60.00   98
 10  ω   -125.00 -76.00   0.50    0.35    --  -75.28 -30.00 -90.00   98
 11  ω   -111.00 -62.00   0.50    0.35    --  -61.39 -30.00-150.00   98
 12  ω   -124.00 -76.00   0.50    0.35    --  -74.96 -30.00-180.00   96
 13  ω   -125.00 -76.00   0.50    0.35    --  -75.28 -30.00-120.00   98
 14  ω   -108.00 -28.00   0.50    0.35    --  -61.39 -15.00  30.00  160
 15  ω   -124.00 -76.00   0.50    0.35    --  -74.96 -30.00   0.00   96
 16  ω   -122.00 -42.00   0.50    0.35    --  -75.28 -15.00  30.00  160
 17  ω   -124.00 -76.00   0.50    0.35    --  -74.96 -30.00 120.00   96
 18  ω   -119.00 -73.00   0.50    0.35    --  -74.96-125.00  30.00   92
 19  ω   -119.00 -73.00   0.50    0.35    --  -75.28-125.00-120.00   92
 20  ω   -104.00 -31.00   0.50    0.35    --  -75.28 125.00-150.00  146
 21  ω   -104.00 -31.00   0.50    0.35    --  -75.28 125.00  60.00  146
 22  ω   -101.00 -22.00   0.50    0.35    --  -61.39   0.00 120.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0254629000
_diffrn_orient_matrix_UB_12      -0.0277597000
_diffrn_orient_matrix_UB_13      0.0460269000
_diffrn_orient_matrix_UB_21      -0.0376779000
_diffrn_orient_matrix_UB_22      0.0469317000
_diffrn_orient_matrix_UB_23      -0.0404216000
_diffrn_orient_matrix_UB_31      -0.0111877000
_diffrn_orient_matrix_UB_32      -0.0953553000
_diffrn_orient_matrix_UB_33      -0.0333089000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16042
_reflns_number_total             20045
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2363
_refine_ls_number_reflns         20045
_refine_ls_number_restraints     1584
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+7.8326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 F35-C79 = F69-C79 = F75-C79 = F37-C5 = F19-C5 = F71-C5 = F77-C81 = F73-C81
 1.33 with sigma of 0.02
 F43-C21 = F85-C21 = F45-C21 = F89-C83 = F87-C83 = F21-C83 = F11-C41 = F83-C41
 = F41-C41
 1.33 with sigma of 0.02
 F59-C97 = F15-C97 = F61-C97
 1.33 with sigma of 0.02
 O9-C85
 1.4 with sigma of 0.02
 C21-C83
 2.55 with sigma of 0.04
 C41-C21
 2.55 with sigma of 0.04
 F77-F73
 2.2 with sigma of 0.04
 F35-F69
 2.2 with sigma of 0.04
 F69-F75
 2.2 with sigma of 0.04
 F75-F35
 2.2 with sigma of 0.04
 F37-F71
 2.2 with sigma of 0.04
 F71-F19
 2.2 with sigma of 0.04
 F19-F37
 2.2 with sigma of 0.04
 C83-C41
 2.55 with sigma of 0.04
 F43-F45
 2.2 with sigma of 0.04
 F45-F85
 2.2 with sigma of 0.04
 F85-F43
 2.2 with sigma of 0.04
 F89-F87
 2.2 with sigma of 0.04
 F87-F21
 2.2 with sigma of 0.04
 F21-F89
 2.2 with sigma of 0.04
 F11-F83
 2.2 with sigma of 0.04
 F83-F41
 2.2 with sigma of 0.04
 F41-F11
 2.2 with sigma of 0.04
 F59-F15
 2.2 with sigma of 0.04
 F15-F61
 2.2 with sigma of 0.04
 F61-F59
 2.2 with sigma of 0.04
 C33-C41 \\sim C33-C41A
 with sigma of 0.02
 C33-C83 \\sim C33-C83A
 with sigma of 0.02
 C33-C21 \\sim C33-C21A
 with sigma of 0.02
 F41-C41 \\sim F41A-C41A
 with sigma of 0.02
 F83-C41 \\sim F83A-C41A
 with sigma of 0.02
 F21-C83 \\sim F21A-C83A
 with sigma of 0.02
 F85-C21 \\sim F85A-C21A
 with sigma of 0.02
 F43-C21 \\sim F43A-C21A
 with sigma of 0.02
 F87-C83 \\sim F87A-C83A
 with sigma of 0.02
 F11-C41 \\sim F11A-C41A
 with sigma of 0.02
 F89-C83 \\sim F89A-C83A
 with sigma of 0.02
 C33-F41 \\sim C33-F41A
 with sigma of 0.04
 C33-F83 \\sim C33-F83A
 with sigma of 0.04
 C33-F21 \\sim C33-F21A
 with sigma of 0.04
 C33-F85 \\sim C33-F85A
 with sigma of 0.04
 C33-F43 \\sim C33-F43A
 with sigma of 0.04
 C33-F87 \\sim C33-F87A
 with sigma of 0.04
 C33-F11 \\sim C33-F11A
 with sigma of 0.04
 C33-F89 \\sim C33-F89A
 with sigma of 0.04
 F41-F83 \\sim F41A-F83A
 with sigma of 0.04
 F41-F11 \\sim F41A-F11A
 with sigma of 0.04
 F83-F11 \\sim F83A-F11A
 with sigma of 0.04
 F21-F87 \\sim F21A-F87A
 with sigma of 0.04
 F21-F89 \\sim F21A-F89A
 with sigma of 0.04
 F85-F43 \\sim F85A-F43A
 with sigma of 0.04
 F87-F89 \\sim F87A-F89A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C23 \\sim C50 \\sim O7 \\sim O5: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C33 \\sim O13 \\sim O2: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
F4 \\sim F14 \\sim F20 \\sim F22 \\sim F30 \\sim F36 \\sim F46 \\sim F52 \\sim
F64 \\sim C26 \\sim C44 \\sim C46 \\sim C54 \\sim F109 \\sim F55 \\sim F111
\\sim F7 \\sim F113 \\sim F57 \\sim F115 \\sim F29 \\sim F117 \\sim C93 \\sim
C47 \\sim C95 \\sim O12 \\sim O11: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C84 \\sim C94 \\sim C55 \\sim C59 \\sim C61 \\sim C31 \\sim C67 \\sim C17 \\sim
C69 \\sim C35 \\sim C71 \\sim C9: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C66 \\sim C78 \\sim C80 \\sim C86 \\sim C90 \\sim C53 \\sim C73 \\sim C37 \\sim
C75 \\sim C19 \\sim C77 \\sim C39: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
O3 \\sim O6: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
F93 \\sim F74 \\sim C43 \\sim C74 \\sim F44 \\sim F91 \\sim F108 \\sim F97:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C98 \\sim C87: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C85 \\sim C14 \\sim O9 \\sim O10: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
F49 \\sim F118 \\sim C51 \\sim F99 \\sim F122 \\sim F88 \\sim F3 \\sim C11:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C45 \\sim C29: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
F69 \\sim F35 \\sim F71 \\sim F73 \\sim F37 \\sim F75 \\sim F19 \\sim F77 \\sim
C79 \\sim C5 \\sim C81 \\sim F41 \\sim F83 \\sim F21 \\sim F85 \\sim F43 \\sim
F87 \\sim F11 \\sim F89 \\sim F45 \\sim C41 \\sim C83 \\sim C21 \\sim F41A
\\sim F83A \\sim F21A \\sim F85A \\sim F43A \\sim F87A \\sim F11A \\sim F89A
\\sim C41A \\sim C83A \\sim C21A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
3. Others
 Fixed Sof: F4(0.7872) F14(0.7872) F20(0.7872) F22(0.7872) F30(0.7872)
 F36(0.7872) O6(0.6668) F44(0.7633) F46(0.7872) F52(0.7872) F64(0.7872)
 O10(0.7633) F72(0.7633) F74(0.7633) F76(0.6668) F80(0.6668) F82(0.7633)
 O12(0.7872) F86(0.7633) O13(0.7865) F88(0.7633) F90(0.6668) O7(0.7754)
 F100(0.7754) F102(0.7754) F104(0.7754) F106(0.6668) F108(0.7633) F110(0.7754)
 F112(0.6668) C14(0.7633) F114(0.7754) F116(0.7754) F118(0.7633) F120(0.4291)
 F122(0.7633) F124(0.6668) C44(0.7872) F126(0.6668) C46(0.7872) F63(0.6179)
 C50(0.7754) C54(0.7872) C66(0.4291) H66(0.4291) F2(0.7754) C74(0.7633)
 C78(0.4291) C80(0.4291) H80(0.4291) C84(0.6179) F65(0.7754) C86(0.4291)
 H86(0.4291) F33(0.6179) C90(0.4291) H90(0.4291) C94(0.6179) H94(0.6179)
 C98(0.7633) C51(0.7633) F67(0.7754) C53(0.4291) C27(0.7754) C55(0.6179)
 H55(0.6179) C57(0.6668) C29(0.7754) C59(0.6179) H59(0.6179) C15(0.6668)
 C61(0.6179) C31(0.6179) H31(0.6179) F17(0.4291) C2(0.6668) C65(0.7754)
 F69(0.31) F35(0.31) F71(0.31) F73(0.31) F37(0.31) F75(0.31) F19(0.63)
 F77(0.31) C67(0.3821) H67(0.3821) C17(0.3821) H17(0.3821) C69(0.3821)
 H69(0.3821) C35(0.3821) C71(0.3821) C9(0.3821) H9(0.3821) F39(0.3821)
 F79(0.3821) F5(0.5709) C73(0.5709) C37(0.5709) F81(0.5709) C75(0.5709)
 H75(0.5709) C19(0.5709) H19(0.5709) C77(0.5709) H77(0.5709) C39(0.5709)
 H39(0.5709) C79(0.31) C5(0.31) C81(0.31) F41(0.37) F83(0.37) F21(0.37)
 F85(0.37) F43(0.37) F87(0.37) F11(0.37) F89(0.37) F45(0.37) C41(0.37)
 C83(0.37) C21(0.37) O2(0.2135) F91(0.2367) O9(0.2367) F23(0.2367) F93(0.2367)
 F47(0.2367) F95(0.2367) F3(0.2367) F97(0.2367) C85(0.2367) F49(0.2367)
 F99(0.2367) C43(0.2367) C87(0.2367) C11(0.2367) F25(0.2246) F101(0.2246)
 F51(0.2246) F103(0.2246) F13(0.2246) F105(0.2246) C89(0.2246) C45(0.2246)
 C91(0.2246) O5(0.2246) F53(0.2246) F107(0.2246) C23(0.2246) F27(0.2246)
 F109(0.2128) F55(0.2128) F111(0.2128) F7(0.2128) F113(0.2128) F57(0.2128)
 F115(0.2128) F29(0.2128) F117(0.2128) O11(0.2128) C93(0.2128) C47(0.2128)
 C95(0.2128) F59(0.3332) F119(0.3332) F15(0.3332) F121(0.3332) F61(0.3332)
 C3(0.3332) C97(0.3332) C49(0.3332) F123(0.3332) F125(0.3332) O3(0.3332)
 F41A(0.63) F83A(0.32) F21A(0.32) F85A(0.32) F43A(0.32) F87A(0.32) F11A(0.32)
 F89A(0.32) C41A(0.32) C83A(0.32) C21A(0.32)
 Fixed U11: C12(0.035528)
 Fixed U12: C12(0.007295)
 Fixed U13: C12(0.015978)
 Fixed U22: C12(0.06)
 Fixed U23: C12(0.004)
 Fixed U33: C12(0.047)
4.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C66(H66), C76(H76), C80(H80), C86(H86), C90(H90), C94(H94),
 C55(H55), C7(H7), C59(H59), C31(H31), C63(H63), C67(H67), C17(H17), C69(H69),
 C9(H9), C75(H75), C19(H19), C77(H77), C39(H39)
4.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C60(H60A,H60B,
 H60C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C68(H68A,H68B,H68C), C70(H70A,
 H70B,H70C), C72(H72A,H72B,H72C), C88(H88A,H88B,H88C)
;
_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
As1 As 0.19177(2) 0.81344(3) 0.35719(2) 0.03678(11) Uani 1 1 d . . . . .
As4 As 0.31817(2) 0.76543(3) 0.52062(2) 0.03690(11) Uani 1 1 d . . . . .
As6 As 0.30794(2) 0.61459(3) 0.47487(2) 0.03843(11) Uani 1 1 d . . . . .
As8 As 0.21006(2) 0.89227(3) 0.45081(2) 0.03707(11) Uani 1 1 d . . . . .
As10 As 0.22085(2) 0.77504(3) 0.52701(2) 0.03707(11) Uani 1 1 d . . . . .
As5 As 0.19146(2) 0.64800(3) 0.37540(2) 0.03786(11) Uani 1 1 d . . . . .
As3 As 0.30645(2) 0.88080(3) 0.44334(2) 0.03688(11) Uani 1 1 d . . . . .
As7 As 0.20993(2) 0.62427(3) 0.48073(2) 0.03750(11) Uani 1 1 d . . . . .
As2 As 0.28935(2) 0.63623(3) 0.36950(2) 0.03872(11) Uani 1 1 d . . . . .
As9 As 0.28839(2) 0.80118(3) 0.34984(2) 0.03733(11) Uani 1 1 d . . . . .
Fe1 Fe 0.34643(2) 0.73626(4) 0.42882(3) 0.03042(14) Uani 1 1 d . . . . .
Fe3 Fe 0.25347(2) 0.74451(4) 0.43501(3) 0.02912(13) Uani 1 1 d . . . . .
Fe2 Fe 0.16074(2) 0.75604(4) 0.44100(3) 0.02905(13) Uani 1 1 d . . . . .
Al1 Al 0.41282(3) 0.23929(8) 0.67339(5) 0.0282(2) Uani 1 1 d . . . . .
Al2 Al 0.08741(3) 0.25645(8) 0.61839(5) 0.0290(2) Uani 1 1 d . . . . .
F1 F 0.32413(8) 0.50543(19) 0.73897(12) 0.0537(6) Uani 1 1 d . . . . .
F4 F 0.3597(3) 0.1340(6) 0.7541(3) 0.0457(14) Uani 0.7872 1 d . U P A 1
F6 F 0.25852(8) 0.0904(2) 0.98823(12) 0.0573(7) Uani 1 1 d . . . . .
F8 F 0.35244(8) 0.4278(2) 0.57654(12) 0.0567(7) Uani 1 1 d . . . . .
F10 F 0.36045(8) 0.3942(2) 0.78665(12) 0.0603(7) Uani 1 1 d . . . . .
F12 F 0.30326(7) 0.4759(2) 0.61572(12) 0.0574(7) Uani 1 1 d . . . . .
F14 F 0.3250(3) 0.0063(10) 0.7323(6) 0.050(2) Uani 0.7872 1 d . U P A 1
F16 F 0.31502(8) 0.3261(2) 0.60842(13) 0.0615(7) Uani 1 1 d . . . . .
F18 F 0.19283(8) 0.0895(2) 0.89751(14) 0.0634(8) Uani 1 1 d . . . . .
F20 F 0.3474(3) 0.0035(6) 0.5616(5) 0.0530(18) Uani 0.7872 1 d . U P A 1
F22 F 0.3034(2) 0.1428(9) 0.6884(5) 0.057(2) Uani 0.7872 1 d . U P A 1
F24 F 0.40852(8) 0.5178(2) 0.74419(14) 0.0682(8) Uani 1 1 d . . . . .
F26 F 0.37089(10) 0.5774(2) 0.66397(15) 0.0698(8) Uani 1 1 d . . . . .
F28 F 0.16817(8) 0.2759(2) 0.71785(12) 0.0603(7) Uani 1 1 d . . . . .
F30 F 0.3700(2) -0.1008(8) 0.6702(6) 0.060(2) Uani 0.7872 1 d . U P A 1
F32 F 0.18411(9) 0.1445(2) 0.56368(14) 0.0655(8) Uani 1 1 d . . . . .
O1 O 0.05228(8) 0.2334(2) 0.55294(13) 0.0425(7) Uani 1 1 d . . . . .
O4 O 0.13434(8) 0.2605(2) 0.60107(13) 0.0441(7) Uani 1 1 d . . . . .
F34 F 0.30607(8) 0.3601(2) 0.72199(13) 0.0605(7) Uani 1 1 d . . . . .
F36 F 0.40805(15) -0.0102(3) 0.7353(3) 0.0502(11) Uani 0.7872 1 d . U P A 1
F38 F 0.41969(8) 0.4819(2) 0.65718(14) 0.0711(9) Uani 1 1 d . . . . .
F40 F 0.09427(9) 0.1256(2) 0.49140(15) 0.0714(9) Uani 1 1 d . . . . .
F42 F 0.18266(9) 0.3226(2) 0.51770(13) 0.0692(8) Uani 1 1 d . . . . .
O6 O 0.4317(5) 0.2757(11) 0.6101(8) 0.043(3) Uani 0.6668 1 d . U P B 1
F44 F -0.0011(3) 0.3453(9) 0.6196(5) 0.071(3) Uani 0.7633 1 d . U P C 1
F46 F 0.4171(3) -0.0184(5) 0.6447(5) 0.0606(19) Uani 0.7872 1 d . U P A 1
F48 F 0.17320(9) 0.4178(2) 0.68186(14) 0.0707(8) Uani 1 1 d . . . . .
F50 F 0.05556(10) 0.3979(2) 0.49845(16) 0.0744(9) Uani 1 1 d . . . . .
F52 F 0.3000(2) -0.0204(4) 0.6076(3) 0.0595(15) Uani 0.7872 1 d . U P A 1
F54 F 0.22590(8) 0.3215(3) 0.70363(14) 0.0773(10) Uani 1 1 d . . . . .
F56 F 0.15283(10) 0.4289(2) 0.56292(14) 0.0736(9) Uani 1 1 d . . . . .
F58 F 0.09666(9) 0.3072(3) 0.46270(14) 0.0770(9) Uani 1 1 d . . . . .
F60 F -0.01994(8) 0.3239(3) 0.48393(15) 0.0780(10) Uani 1 1 d . . . . .
F62 F 0.20366(10) 0.1424(2) 0.66134(16) 0.0788(9) Uani 1 1 d . . . . .
O8 O 0.38424(9) 0.3297(2) 0.69264(14) 0.0499(8) Uani 1 1 d . . . . .
F64 F 0.30893(11) 0.1197(3) 0.57340(16) 0.0505(9) Uani 0.7872 1 d . U P A 1
O10 O 0.08138(12) 0.3701(3) 0.6472(2) 0.0354(9) Uani 0.7633 1 d . U P C 1
F66 F 0.23739(8) 0.2219(3) 0.60502(17) 0.0845(11) Uani 1 1 d . . . . .
F68 F 0.21726(10) 0.4082(3) 0.59257(17) 0.0872(11) Uani 1 1 d . . . . .
F70 F 0.03679(11) 0.3410(3) 0.40891(14) 0.0852(10) Uani 1 1 d . . . . .
F72 F 0.04629(18) 0.4516(4) 0.7748(3) 0.0580(13) Uani 0.7633 1 d . . P C 1
F74 F -0.0130(2) 0.4641(5) 0.6684(4) 0.0690(19) Uani 0.7633 1 d . U P C 1
F76 F 0.4899(6) 0.1435(17) 0.5270(11) 0.099(7) Uani 0.6668 1 d . . P B 1
F78 F -0.02214(10) 0.2127(3) 0.41787(16) 0.0873(11) Uani 1 1 d . . . . .
F80 F 0.3811(3) 0.2242(10) 0.5137(8) 0.086(4) Uani 0.6668 1 d . . P B 1
F82 F 0.03183(14) 0.3127(3) 0.7364(2) 0.0594(11) Uani 0.7633 1 d . . P C 1
F84 F 0.49178(12) 0.3284(3) 0.50922(18) 0.1028(13) Uani 1 1 d . . . . .
O12 O 0.37968(13) 0.1459(3) 0.64632(19) 0.0404(10) Uani 0.7872 1 d . U P A 1
F86 F 0.09339(14) 0.3526(3) 0.7675(2) 0.0607(11) Uani 0.7633 1 d . . P C 1
O13 O 0.44642(11) 0.1996(3) 0.73581(19) 0.0419(9) Uani 0.7865 1 d . U P B 1
F88 F 0.1121(4) 0.5207(10) 0.7314(3) 0.076(2) Uani 0.7633 1 d . U P C 1
F90 F 0.4729(3) 0.4141(9) 0.5749(5) 0.060(2) Uani 0.6668 1 d . . P B 1
F92 F 0.05306(11) 0.1495(3) 0.40595(15) 0.0934(12) Uani 1 1 d . . . . .
F94 F 0.03404(11) 0.0665(2) 0.4751(2) 0.1031(14) Uani 1 1 d . . . . .
F96 F 0.48176(12) 0.1231(3) 0.62165(18) 0.0945(12) Uani 1 1 d . . . . .
F98 F -0.02216(9) 0.1758(3) 0.50888(18) 0.0902(11) Uani 1 1 d . . . . .
O7 O 0.08138(12) 0.1782(3) 0.67334(18) 0.0401(9) Uani 0.7754 1 d . U P C 1
F100 F 0.12260(12) 0.0453(3) 0.6293(2) 0.0644(10) Uani 0.7754 1 d . . P C 1
F102 F 0.1460(5) 0.0453(11) 0.7264(7) 0.117(5) Uani 0.7754 1 d . . P C 1
F104 F 0.04231(17) 0.0209(4) 0.5981(3) 0.0874(17) Uani 0.7754 1 d . . P C 1
F106 F 0.4238(4) 0.2311(11) 0.4609(5) 0.086(4) Uani 0.6668 1 d . . P B 1
F108 F 0.01107(19) 0.4798(5) 0.5880(3) 0.0847(17) Uani 0.7633 1 d . U P C 1
C1 C 0.10751(11) 0.6762(3) 0.43839(19) 0.0383(9) Uani 1 1 d . . . . .
F110 F 0.10498(15) -0.0687(3) 0.6815(3) 0.0777(13) Uani 0.7754 1 d . . P C 1
C4 C 0.11850(11) 0.7259(3) 0.4944(2) 0.0395(9) Uani 1 1 d . . . . .
C6 C 0.36225(11) 0.4103(3) 0.68293(18) 0.0336(8) Uani 1 1 d . . . . .
C8 C 0.10724(10) 0.8377(3) 0.41841(19) 0.0365(9) Uani 1 1 d . . . . .
C10 C 0.10019(11) 0.7459(3) 0.39068(19) 0.0363(9) Uani 1 1 d . . . . .
C12 C 0.44831(14) 0.2511(3) 0.5652(2) 0.047 Uani 1 1 d . . . . .
F112 F 0.43610(19) 0.0867(4) 0.5499(3) 0.0733(15) Uani 0.6668 1 d . . P B 1
C14 C 0.0589(5) 0.4237(10) 0.6780(8) 0.039(2) Uani 0.7633 1 d . U P C 1
C16 C 0.38722(11) 0.7367(3) 0.37110(19) 0.0404(10) Uani 1 1 d . . . . .
C18 C 0.11834(11) 0.8257(3) 0.48190(19) 0.0388(9) Uani 1 1 d . . . . .
C20 C 0.39573(11) 0.8155(3) 0.4109(2) 0.0441(10) Uani 1 1 d . . . . .
F114 F 0.0091(3) 0.1051(8) 0.6518(6) 0.150(5) Uani 0.7754 1 d . . P C 1
C22 C 0.26288(13) 0.1134(3) 0.9321(2) 0.0420(10) Uani 1 1 d . . . . .
C24 C 0.17374(11) 0.2856(3) 0.61590(19) 0.0373(9) Uani 1 1 d . . . . .
F116 F 0.0259(2) -0.0324(4) 0.6770(4) 0.096(2) Uani 0.7754 1 d . . P C 1
C26 C 0.33711(13) 0.0882(3) 0.7105(2) 0.0440(10) Uani 1 1 d . U . . .
F118 F 0.0880(2) 0.5520(3) 0.6338(3) 0.1027(19) Uani 0.7633 1 d . U P C 1
C28 C 0.30033(13) 0.1386(3) 0.9231(2) 0.0473(11) Uani 1 1 d . . . . .
H28 H 0.323450 0.138919 0.955860 0.057 Uiso 1 1 calc R U . . .
C30 C 0.39253(11) 0.6516(3) 0.4068(2) 0.0416(10) Uani 1 1 d . . . . .
C32 C 0.39080(13) 0.4988(4) 0.6871(2) 0.0514(11) Uani 1 1 d . . . . .
F120 F 0.1785(5) -0.1834(15) 0.7150(11) 0.097(6) Uani 0.4291 1 d . . P D 1
F122 F 0.05186(17) 0.5911(3) 0.6965(3) 0.0887(16) Uani 0.7633 1 d . U P C 1
C34 C 0.33254(12) 0.4102(3) 0.62010(19) 0.0406(9) Uani 1 1 d . . . . .
C36 C 0.40373(10) 0.6788(3) 0.46883(18) 0.0371(9) Uani 1 1 d . . . . .
F124 F 0.51626(16) 0.3025(5) 0.6062(3) 0.0819(17) Uani 0.6668 1 d . . P B 1
C38 C 0.40567(11) 0.7810(3) 0.47119(19) 0.0373(9) Uani 1 1 d . . . . .
C40 C 0.22931(13) 0.1138(3) 0.8855(2) 0.0454(10) Uani 1 1 d . . . . .
C42 C 0.33779(12) 0.4175(3) 0.73340(19) 0.0401(9) Uani 1 1 d . . . . .
C44 C 0.3890(5) -0.0178(8) 0.6762(6) 0.043(3) Uani 0.7872 1 d . U P A 1
F126 F 0.4075(2) 0.3594(7) 0.4944(4) 0.082(2) Uani 0.6668 1 d . . P B 1
C46 C 0.3596(6) 0.0658(15) 0.6616(10) 0.039(3) Uani 0.7872 1 d . U P A 1
C48 C 0.12601(13) 0.6812(4) 0.5558(2) 0.0543(12) Uani 1 1 d . . . . .
H48A H 0.137794 0.617559 0.554201 0.081 Uiso 1 1 calc R U . . .
H48B H 0.100255 0.675648 0.568746 0.081 Uiso 1 1 calc R U . . .
H48C H 0.144892 0.720966 0.584649 0.081 Uiso 1 1 calc R U . . .
F63 F 0.30233(13) 0.3757(3) 0.9399(3) 0.0740(16) Uani 0.6179 1 d . . P E 1
C50 C 0.0771(3) 0.0886(7) 0.6913(6) 0.0446(19) Uani 0.7754 1 d . U P C 1
C52 C 0.08519(13) 0.7275(3) 0.3246(2) 0.0490(11) Uani 1 1 d . . . . .
H52A H 0.096157 0.776052 0.301489 0.074 Uiso 1 1 calc R U . . .
H52B H 0.055433 0.730343 0.314349 0.074 Uiso 1 1 calc R U . . .
H52C H 0.094146 0.664200 0.314701 0.074 Uiso 1 1 calc R U . . .
C54 C 0.3280(3) 0.0434(8) 0.5996(6) 0.044(2) Uani 0.7872 1 d . U P A 1
C56 C 0.10031(12) 0.9312(3) 0.3856(2) 0.0456(10) Uani 1 1 d . . . . .
H56A H 0.117863 0.980068 0.408910 0.068 Uiso 1 1 calc R U . . .
H56B H 0.071798 0.950107 0.380646 0.068 Uiso 1 1 calc R U . . .
H56C H 0.106747 0.924621 0.345675 0.068 Uiso 1 1 calc R U . . .
C58 C 0.04017(12) 0.2331(3) 0.4922(2) 0.0400(9) Uani 1 1 d . . . . .
C60 C 0.10175(13) 0.5708(3) 0.4307(2) 0.0544(13) Uani 1 1 d . . . . .
H60A H 0.105967 0.551783 0.390969 0.082 Uiso 1 1 calc R U . . .
H60B H 0.074107 0.553748 0.433787 0.082 Uiso 1 1 calc R U . . .
H60C H 0.121417 0.537654 0.462435 0.082 Uiso 1 1 calc R U . . .
C62 C 0.41505(13) 0.6138(4) 0.5222(2) 0.0528(12) Uani 1 1 d . . . . .
H62A H 0.444180 0.599523 0.529870 0.079 Uiso 1 1 calc R U . . .
H62B H 0.399521 0.554321 0.513957 0.079 Uiso 1 1 calc R U . . .
H62C H 0.408869 0.644856 0.557862 0.079 Uiso 1 1 calc R U . . .
C64 C 0.12568(13) 0.9027(4) 0.5288(2) 0.0540(12) Uani 1 1 d . . . . .
H64A H 0.145387 0.880409 0.564605 0.081 Uiso 1 1 calc R U . . .
H64B H 0.100059 0.918777 0.540010 0.081 Uiso 1 1 calc R U . . .
H64C H 0.136406 0.959479 0.512409 0.081 Uiso 1 1 calc R U . . .
C66 C 0.2418(13) -0.372(3) 0.679(3) 0.050(5) Uani 0.4291 1 d . U P D 1
H66 H 0.242096 -0.438544 0.671164 0.060 Uiso 0.4291 1 calc R U P D 1
C68 C 0.39005(14) 0.5505(3) 0.3833(2) 0.0572(13) Uani 1 1 d . . . . .
H68A H 0.380676 0.508354 0.411873 0.086 Uiso 1 1 calc R U . . .
H68B H 0.416972 0.529899 0.378781 0.086 Uiso 1 1 calc R U . . .
H68C H 0.370875 0.547684 0.343907 0.086 Uiso 1 1 calc R U . . .
F2 F 0.1048(5) 0.1446(6) 0.7894(3) 0.129(4) Uani 0.7754 1 d . . P C 1
C70 C 0.39636(14) 0.9190(4) 0.3918(3) 0.0607(14) Uani 1 1 d . . . . .
H70A H 0.375077 0.929590 0.355231 0.091 Uiso 1 1 calc R U . . .
H70B H 0.422929 0.934034 0.383378 0.091 Uiso 1 1 calc R U . . .
H70C H 0.391471 0.960210 0.424353 0.091 Uiso 1 1 calc R U . . .
C72 C 0.41959(12) 0.8393(4) 0.5270(2) 0.0513(12) Uani 1 1 d . . . . .
H72A H 0.413407 0.805394 0.561754 0.077 Uiso 1 1 calc R U . . .
H72B H 0.405529 0.900894 0.522187 0.077 Uiso 1 1 calc R U . . .
H72C H 0.448974 0.849724 0.533893 0.077 Uiso 1 1 calc R U . . .
C74 C 0.0122(3) 0.4264(11) 0.6372(7) 0.055(2) Uani 0.7633 1 d . U P C 1
C76 C 0.30379(16) 0.1633(4) 0.8659(3) 0.0635(14) Uani 1 1 d . . . . .
H76 H 0.329585 0.179633 0.858516 0.076 Uiso 1 1 calc R U . . .
C78 C 0.2108(10) -0.3129(17) 0.6947(14) 0.047(4) Uani 0.4291 1 d . U P D 1
C80 C 0.2776(12) -0.288(2) 0.6804(17) 0.047(4) Uani 0.4291 1 d . U P D 1
H80 H 0.303024 -0.313947 0.676849 0.056 Uiso 0.4291 1 calc R U P D 1
C82 C 0.20006(15) 0.1967(4) 0.6108(3) 0.0597(13) Uani 1 1 d . . . . .
C84 C 0.2631(7) 0.3830(13) 0.9124(10) 0.054(4) Uani 0.6179 1 d . U P E 1
F65 F 0.0384(3) 0.1183(4) 0.7635(4) 0.146(4) Uani 0.7754 1 d . . P C 1
C86 C 0.2781(6) -0.2165(18) 0.6840(11) 0.043(4) Uani 0.4291 1 d . U P D 1
H86 H 0.301235 -0.182706 0.677860 0.052 Uiso 0.4291 1 calc R U P D 1
C88 C 0.37816(14) 0.7392(4) 0.3036(2) 0.0621(15) Uani 1 1 d . . . . .
H88A H 0.359834 0.686562 0.287470 0.093 Uiso 1 1 calc R U . . .
H88B H 0.403519 0.732715 0.289653 0.093 Uiso 1 1 calc R U . . .
H88C H 0.365173 0.800052 0.289366 0.093 Uiso 1 1 calc R U . . .
F33 F 0.2766(3) 0.4551(5) 0.8305(3) 0.095(2) Uani 0.6179 1 d . . P E 1
C90 C 0.2458(6) -0.1655(17) 0.6976(9) 0.046(4) Uani 0.4291 1 d . U P D 1
H90 H 0.247459 -0.098623 0.704522 0.056 Uiso 0.4291 1 calc R U P D 1
C92 C 0.05696(16) 0.3213(4) 0.4640(2) 0.0594(13) Uani 1 1 d . . . . .
C94 C 0.2370(4) 0.3442(15) 0.9467(9) 0.050(3) Uani 0.6179 1 d . U P E 1
H94 H 0.247670 0.317556 0.985498 0.060 Uiso 0.6179 1 calc R U P E 1
C96 C 0.18215(16) 0.3624(4) 0.5716(3) 0.0621(13) Uani 1 1 d . . . . .
C98 C 0.0576(3) 0.3846(7) 0.7399(5) 0.043(2) Uani 0.7633 1 d . U P C 1
C99 C 0.18567(13) 0.3259(4) 0.6809(2) 0.0558(12) Uani 1 1 d . . . . .
C25 C -0.00673(15) 0.2364(4) 0.4759(3) 0.0642(15) Uani 1 1 d . . . . .
C51 C 0.0772(4) 0.5257(8) 0.6839(6) 0.070(3) Uani 0.7633 1 d . U P C 1
F67 F 0.0824(3) 0.0015(4) 0.7822(3) 0.153(4) Uani 0.7754 1 d . . P C 1
C13 C 0.05537(16) 0.1417(4) 0.4662(3) 0.0670(16) Uani 1 1 d . . . . .
C53 C 0.2115(6) -0.2166(14) 0.7007(8) 0.046(4) Uani 0.4291 1 d . U P D 1
C27 C 0.0367(3) 0.0420(10) 0.6500(6) 0.063(3) Uani 0.7754 1 d . . P C 1
C55 C 0.1948(4) 0.3454(8) 0.9228(5) 0.045(2) Uani 0.6179 1 d . U P E 1
H55 H 0.176529 0.319395 0.944975 0.054 Uiso 0.6179 1 calc R U P E 1
C7 C 0.23213(17) 0.1381(4) 0.8285(2) 0.0642(14) Uani 1 1 d . . . . .
H7 H 0.208856 0.137171 0.796045 0.077 Uiso 1 1 calc R U . . .
C57 C 0.4828(3) 0.3262(8) 0.5649(4) 0.054(2) Uani 0.6668 1 d . . P B 1
C29 C 0.1133(3) 0.0256(6) 0.6825(4) 0.058(2) Uani 0.7754 1 d . U P C 1
C59 C 0.1803(4) 0.3856(7) 0.8658(5) 0.050(3) Uani 0.6179 1 d . U P E 1
H59 H 0.151824 0.387055 0.849289 0.060 Uiso 0.6179 1 calc R U P E 1
C15 C 0.4652(3) 0.1497(8) 0.5669(5) 0.059(3) Uani 0.6668 1 d . . P B 1
C61 C 0.2470(5) 0.4226(9) 0.8569(7) 0.059(3) Uani 0.6179 1 d . U P E 1
C31 C 0.2064(5) 0.4233(10) 0.8330(6) 0.060(4) Uani 0.6179 1 d . U P E 1
H31 H 0.196122 0.449632 0.794026 0.072 Uiso 0.6179 1 calc R U P E 1
F17 F 0.1795(2) -0.3697(6) 0.6994(3) 0.076(2) Uani 0.4291 1 d . . P D 1
C63 C 0.26981(19) 0.1644(5) 0.8191(3) 0.0776(18) Uani 1 1 d . . . . .
H63 H 0.272282 0.183347 0.779799 0.093 Uiso 1 1 calc R U . . .
C2 C 0.4151(3) 0.2678(8) 0.5073(4) 0.061(2) Uani 0.6668 1 d . . P B 1
C65 C 0.0748(4) 0.0928(7) 0.7551(5) 0.082(3) Uani 0.7754 1 d . . P C 1
C33 C 0.47784(12) 0.2246(3) 0.78450(19) 0.0434(10) Uani 1 1 d D U . . .
F69 F 0.4436(7) 0.3355(12) 0.8327(12) 0.072(6) Uani 0.31 1 d D U P B 1
F35 F 0.4872(9) 0.2473(19) 0.8861(12) 0.066(7) Uani 0.31 1 d D U P B 1
F71 F 0.4853(7) 0.0665(13) 0.8291(12) 0.086(6) Uani 0.31 1 d D U P B 1
F73 F 0.5281(4) 0.3378(11) 0.8135(6) 0.063(3) Uani 0.31 1 d D U P B 1
F37 F 0.5385(4) 0.1504(11) 0.8345(8) 0.076(5) Uani 0.31 1 d D U P B 1
F75 F 0.4311(7) 0.1719(15) 0.8466(14) 0.079(5) Uani 0.31 1 d D U P B 1
F19 F 0.5109(3) 0.0949(9) 0.7504(4) 0.143(4) Uani 0.63 1 d . U P B 3
F77 F 0.5270(6) 0.2790(16) 0.7323(9) 0.086(6) Uani 0.31 1 d D U P B 1
C67 C 0.2260(8) 0.340(2) 0.9379(13) 0.048(4) Uani 0.3821 1 d . U P F 2
H67 H 0.224964 0.307441 0.974300 0.058 Uiso 0.3821 1 calc R U P F 2
C17 C 0.1908(7) 0.3616(14) 0.8970(10) 0.054(4) Uani 0.3821 1 d . U P F 2
H17 H 0.165507 0.341298 0.904592 0.064 Uiso 0.3821 1 calc R U P F 2
C69 C 0.1912(7) 0.4135(19) 0.8434(12) 0.056(5) Uani 0.3821 1 d . U P F 2
H69 H 0.166758 0.430765 0.815741 0.067 Uiso 0.3821 1 calc R U P F 2
C35 C 0.2288(7) 0.4375(14) 0.8335(9) 0.050(4) Uani 0.3821 1 d . U P F 2
C71 C 0.2632(5) 0.4104(14) 0.8723(9) 0.038(3) Uani 0.3821 1 d . U P F 2
C9 C 0.2619(13) 0.365(2) 0.9265(13) 0.045(5) Uani 0.3821 1 d . U P F 2
H9 H 0.286382 0.352380 0.955257 0.053 Uiso 0.3821 1 calc R U P F 2
F39 F 0.2359(4) 0.4878(7) 0.7873(4) 0.111(4) Uani 0.3821 1 d . . P F 2
F79 F 0.3011(3) 0.4340(9) 0.8634(6) 0.096(4) Uani 0.3821 1 d . . P F 2
F5 F 0.2231(3) -0.0917(4) 0.7148(3) 0.115(3) Uani 0.5709 1 d . . P G 2
C73 C 0.2297(5) -0.1785(12) 0.7024(7) 0.054(4) Uani 0.5709 1 d . U P G 2
C37 C 0.2015(4) -0.2505(10) 0.7031(7) 0.045(3) Uani 0.5709 1 d . U P G 2
F81 F 0.1650(4) -0.2242(12) 0.7141(9) 0.098(5) Uani 0.5709 1 d . . P G 2
C75 C 0.2672(5) -0.1981(13) 0.6915(7) 0.049(4) Uani 0.5709 1 d . U P G 2
H75 H 0.287260 -0.150126 0.692473 0.059 Uiso 0.5709 1 calc R U P G 2
C19 C 0.2753(10) -0.3122(13) 0.6762(14) 0.048(4) Uani 0.5709 1 d . U P G 2
H19 H 0.299158 -0.335694 0.665538 0.058 Uiso 0.5709 1 calc R U P G 2
C77 C 0.2476(8) -0.359(2) 0.6806(19) 0.046(4) Uani 0.5709 1 d . U P G 2
H77 H 0.252478 -0.424685 0.675462 0.055 Uiso 0.5709 1 calc R U P G 2
C39 C 0.2093(7) -0.3426(10) 0.6914(11) 0.048(4) Uani 0.5709 1 d . U P G 2
H39 H 0.189974 -0.392187 0.690565 0.058 Uiso 0.5709 1 calc R U P G 2
C79 C 0.4575(5) 0.2460(13) 0.8358(8) 0.061(4) Uani 0.31 1 d D U P B 1
C5 C 0.5022(6) 0.1292(18) 0.8005(11) 0.088(5) Uani 0.31 1 d D U P B 1
C81 C 0.5017(4) 0.3020(16) 0.7667(8) 0.065(4) Uani 0.31 1 d D U P B 1
F41 F 0.4790(5) 0.3843(9) 0.8178(7) 0.116(4) Uani 0.37 1 d D U P B 2
F83 F 0.4876(8) 0.2769(16) 0.8885(9) 0.075(6) Uani 0.37 1 d D U P B 2
F21 F 0.4494(4) 0.1124(12) 0.8322(7) 0.105(4) Uani 0.37 1 d D U P B 2
F85 F 0.5177(6) 0.3316(9) 0.7394(6) 0.112(4) Uani 0.37 1 d D U P B 2
F43 F 0.5485(4) 0.2761(13) 0.8238(5) 0.110(5) Uani 0.37 1 d D U P B 2
F87 F 0.5171(4) 0.1128(9) 0.8527(5) 0.098(4) Uani 0.37 1 d D U P B 2
F11 F 0.4293(4) 0.2848(14) 0.8314(6) 0.097(5) Uani 0.37 1 d D U P B 2
F89 F 0.4857(4) 0.0648(7) 0.7662(6) 0.107(4) Uani 0.37 1 d D U P B 2
F45 F 0.5364(4) 0.1841(9) 0.7447(6) 0.073(3) Uani 0.37 1 d D U P B 2
C41 C 0.4679(4) 0.2972(12) 0.8311(7) 0.072(4) Uani 0.37 1 d D U P B 2
C83 C 0.4839(4) 0.1245(11) 0.8100(7) 0.069(4) Uani 0.37 1 d D U P B 2
C21 C 0.5207(4) 0.2539(10) 0.7726(6) 0.062(3) Uani 0.37 1 d D U P B 2
O2 O 0.4566(5) 0.2508(11) 0.7316(7) 0.047(4) Uani 0.2135 1 d . U P B 2
F91 F 0.0018(8) 0.327(3) 0.6302(17) 0.055(5) Uani 0.2367 1 d . U P C 2
O9 O 0.0759(4) 0.3347(10) 0.6672(7) 0.037(2) Uani 0.2367 1 d D U P C 2
F23 F 0.0424(7) 0.5004(14) 0.7621(11) 0.084(7) Uani 0.2367 1 d . . P C 2
F93 F -0.0044(6) 0.4958(17) 0.6567(12) 0.069(5) Uani 0.2367 1 d . U P C 2
F47 F 0.0172(5) 0.3531(13) 0.7453(8) 0.075(5) Uani 0.2367 1 d . . P C 2
F95 F 0.0846(8) 0.3896(15) 0.7795(11) 0.136(12) Uani 0.2367 1 d . . P C 2
F3 F 0.1082(12) 0.532(3) 0.7077(12) 0.073(6) Uani 0.2367 1 d . U P C 2
F97 F 0.0229(6) 0.4562(17) 0.5801(10) 0.085(5) Uani 0.2367 1 d . U P C 2
C85 C 0.0545(18) 0.420(3) 0.669(3) 0.038(4) Uani 0.2367 1 d D U P C 2
F49 F 0.0972(6) 0.4935(12) 0.6220(10) 0.109(6) Uani 0.2367 1 d . U P C 2
F99 F 0.0596(8) 0.5848(14) 0.6610(12) 0.116(6) Uani 0.2367 1 d . U P C 2
C43 C 0.0217(12) 0.438(4) 0.636(3) 0.066(4) Uani 0.2367 1 d . U P C 2
C87 C 0.0477(11) 0.410(3) 0.742(2) 0.052(6) Uani 0.2367 1 d . U P C 2
C11 C 0.0809(19) 0.500(3) 0.671(3) 0.091(8) Uani 0.2367 1 d . U P C 2
F25 F 0.0526(6) -0.0325(14) 0.6204(12) 0.099(6) Uani 0.2246 1 d . . P C 2
F101 F 0.1082(6) -0.0788(13) 0.7265(10) 0.102(7) Uani 0.2246 1 d . . P C 2
F51 F 0.0106(9) 0.1062(15) 0.6345(10) 0.056(6) Uani 0.2246 1 d . . P C 2
F103 F 0.0347(8) -0.026(2) 0.7134(9) 0.096(8) Uani 0.2246 1 d . . P C 2
F13 F 0.0483(7) 0.1666(14) 0.7507(10) 0.111(8) Uani 0.2246 1 d . . P C 2
F105 F 0.0870(6) 0.0585(15) 0.7993(8) 0.083(5) Uani 0.2246 1 d . . P C 2
C89 C 0.0450(13) 0.039(4) 0.6752(17) 0.068(13) Uani 0.2246 1 d . . P C 2
C45 C 0.1208(12) -0.008(3) 0.708(2) 0.075(7) Uani 0.2246 1 d . U P C 2
C91 C 0.0928(12) 0.115(5) 0.7658(18) 0.12(3) Uani 0.2246 1 d . . P C 2
O5 O 0.0964(4) 0.1482(11) 0.6571(7) 0.046(3) Uani 0.2246 1 d . U P C 2
F53 F 0.1308(4) -0.0198(13) 0.6519(6) 0.071(4) Uani 0.2246 1 d . . P C 2
F107 F 0.1517(12) 0.028(3) 0.7367(17) 0.065(7) Uani 0.2246 1 d . . P C 2
C23 C 0.0868(10) 0.073(3) 0.693(2) 0.041(4) Uani 0.2246 1 d . U P C 2
F27 F 0.1142(9) 0.1823(18) 0.7708(11) 0.090(7) Uani 0.2246 1 d . . P C 2
F109 F 0.3645(11) 0.114(2) 0.7718(10) 0.044(5) Uani 0.2128 1 d . U P A 2
F55 F 0.3145(9) 0.016(3) 0.725(2) 0.038(5) Uani 0.2128 1 d . U P A 2
F111 F 0.3550(11) 0.027(2) 0.5557(18) 0.043(5) Uani 0.2128 1 d . U P A 2
F7 F 0.3150(8) 0.154(3) 0.6967(18) 0.038(5) Uani 0.2128 1 d . U P A 2
F113 F 0.3567(9) -0.110(3) 0.664(2) 0.053(6) Uani 0.2128 1 d . U P A 2
F57 F 0.4009(6) -0.0511(11) 0.7404(9) 0.047(4) Uani 0.2128 1 d . U P A 2
F115 F 0.4139(12) -0.0517(18) 0.6525(17) 0.053(6) Uani 0.2128 1 d . U P A 2
F29 F 0.3032(9) 0.0181(14) 0.6029(12) 0.055(5) Uani 0.2128 1 d . U P A 2
F117 F 0.3290(5) 0.1522(10) 0.5862(6) 0.053(3) Uani 0.2128 1 d . U P A 2
O11 O 0.3956(4) 0.1251(10) 0.6706(7) 0.033(3) Uani 0.2128 1 d . U P A 2
C93 C 0.3849(19) -0.037(4) 0.686(3) 0.043(6) Uani 0.2128 1 d . U P A 2
C47 C 0.364(2) 0.074(6) 0.657(4) 0.035(5) Uani 0.2128 1 d . U P A 2
C95 C 0.3371(13) 0.063(3) 0.604(3) 0.042(5) Uani 0.2128 1 d . U P A 2
F59 F 0.4096(4) 0.1056(8) 0.5282(6) 0.079(3) Uani 0.3332 1 d D . P B 2
F119 F 0.4291(9) 0.3885(15) 0.5120(12) 0.171(12) Uani 0.3332 1 d . . P B 2
F15 F 0.4217(11) 0.200(2) 0.4594(10) 0.102(10) Uani 0.3332 1 d D . P B 2
F121 F 0.4812(9) 0.391(2) 0.5913(12) 0.116(10) Uani 0.3332 1 d . . P B 2
F61 F 0.3782(7) 0.243(2) 0.5157(17) 0.078(8) Uani 0.3332 1 d D . P B 2
C3 C 0.4580(11) 0.341(2) 0.5376(17) 0.112(11) Uani 0.3332 1 d . . P B 2
C97 C 0.4138(6) 0.2000(12) 0.5152(7) 0.060(4) Uani 0.3332 1 d D . P B 2
C49 C 0.4838(7) 0.179(2) 0.5792(11) 0.071(6) Uani 0.3332 1 d . . P B 3
F123 F 0.4956(10) 0.131(3) 0.540(2) 0.066(6) Uani 0.3332 1 d . . P B 3
F125 F 0.5180(3) 0.2210(14) 0.6076(7) 0.124(6) Uani 0.3332 1 d . . P B 3
O3 O 0.4373(10) 0.262(2) 0.6228(16) 0.052(6) Uani 0.3332 1 d . U P B 2
F41A F 0.4785(2) 0.3734(5) 0.7413(4) 0.151(4) Uani 0.63 1 d D U P B 3
F83A F 0.5131(4) 0.3595(10) 0.8379(8) 0.094(5) Uani 0.32 1 d D U P B 3
F21A F 0.4290(6) 0.2095(19) 0.8412(13) 0.100(7) Uani 0.32 1 d D U P B 3
F85A F 0.5298(6) 0.2312(15) 0.7330(8) 0.078(6) Uani 0.32 1 d D U P B 3
F43A F 0.5484(4) 0.1957(15) 0.8215(7) 0.082(5) Uani 0.32 1 d D U P B 3
F87A F 0.4947(5) 0.1991(11) 0.8920(7) 0.075(5) Uani 0.32 1 d D U P B 3
F11A F 0.4506(5) 0.3669(12) 0.8198(9) 0.080(6) Uani 0.32 1 d D U P B 3
F89A F 0.4720(6) 0.0840(12) 0.8412(9) 0.084(6) Uani 0.32 1 d D U P B 3
C41A C 0.4793(5) 0.3329(12) 0.7960(9) 0.079(5) Uani 0.32 1 d D U P B 3
C83A C 0.4697(5) 0.1754(14) 0.8412(7) 0.063(4) Uani 0.32 1 d D U P B 3
C21A C 0.5167(4) 0.1807(16) 0.7721(8) 0.069(4) Uani 0.32 1 d D U P B 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
As1 As8 2.3504(6) . ?
As1 As5 2.3556(6) . ?
As1 Fe3 2.5981(7) . ?
As1 Fe2 2.4970(7) . ?
As4 As6 2.3464(6) . ?
As4 As3 2.3521(6) . ?
As4 Fe1 2.5073(7) . ?
As4 Fe3 2.5961(7) . ?
As6 As2 2.3508(7) . ?
As6 Fe1 2.5070(7) . ?
As6 Fe3 2.6028(7) . ?
As8 As10 2.3531(6) . ?
As8 Fe3 2.6065(7) . ?
As8 Fe2 2.5102(7) . ?
As10 As7 2.3518(6) . ?
As10 Fe3 2.6002(7) . ?
As10 Fe2 2.4965(7) . ?
As5 As7 2.3539(6) . ?
As5 Fe3 2.6037(7) . ?
As5 Fe2 2.5026(7) . ?
As3 As9 2.3530(6) . ?
As3 Fe1 2.4957(7) . ?
As3 Fe3 2.5944(7) . ?
As7 Fe3 2.5975(7) . ?
As7 Fe2 2.5128(7) . ?
As2 As9 2.3535(6) . ?
As2 Fe1 2.5169(7) . ?
As2 Fe3 2.6022(7) . ?
As9 Fe1 2.5127(7) . ?
As9 Fe3 2.5993(7) . ?
Fe1 C16 2.099(4) . ?
Fe1 C20 2.113(4) . ?
Fe1 C30 2.103(4) . ?
Fe1 C36 2.105(4) . ?
Fe1 C38 2.112(4) . ?
Fe2 C1 2.106(4) . ?
Fe2 C4 2.107(4) . ?
Fe2 C8 2.103(4) . ?
Fe2 C10 2.113(4) . ?
Fe2 C18 2.109(4) . ?
Al1 O6 1.770(18) . ?
Al1 O8 1.707(3) . ?
Al1 O12 1.742(4) . ?
Al1 O13 1.699(4) . ?
Al1 O2 1.756(16) . ?
Al1 O11 1.699(14) . ?
Al1 O3 1.59(4) . ?
Al2 O1 1.712(3) . ?
Al2 O4 1.714(3) . ?
Al2 O10 1.751(4) . ?
Al2 O7 1.706(4) . ?
Al2 O9 1.664(13) . ?
Al2 O5 1.746(14) . ?
F1 C42 1.331(5) . ?
F4 C26 1.278(10) . ?
F6 C22 1.352(5) . ?
F8 C34 1.335(5) . ?
F10 C42 1.319(5) . ?
F12 C34 1.338(5) . ?
F14 C26 1.348(13) . ?
F16 C34 1.318(5) . ?
F18 C40 1.362(5) . ?
F20 C54 1.317(16) . ?
F22 C26 1.371(11) . ?
F24 C32 1.326(5) . ?
F26 C32 1.336(6) . ?
F28 C99 1.326(6) . ?
F30 C44 1.319(15) . ?
F32 C82 1.309(6) . ?
O1 C58 1.348(5) . ?
O4 C24 1.344(4) . ?
F34 C42 1.318(5) . ?
F36 C44 1.356(15) . ?
F38 C32 1.327(5) . ?
F40 C13 1.330(5) . ?
F42 C96 1.347(6) . ?
O6 C12 1.31(2) . ?
F44 C74 1.254(19) . ?
F46 C44 1.309(17) . ?
F48 C99 1.356(6) . ?
F50 C92 1.333(6) . ?
F52 C54 1.343(11) . ?
F54 C99 1.342(5) . ?
F56 C96 1.342(6) . ?
F58 C92 1.361(6) . ?
F60 C25 1.330(6) . ?
F62 C82 1.357(6) . ?
O8 C6 1.343(5) . ?
F64 C54 1.319(12) . ?
O10 C14 1.364(14) . ?
F66 C82 1.343(6) . ?
F68 C96 1.338(6) . ?
F70 C92 1.313(6) . ?
F72 C98 1.336(10) . ?
F74 C74 1.328(14) . ?
F76 C15 1.36(2) . ?
F78 C25 1.345(6) . ?
F80 C2 1.337(14) . ?
F82 C98 1.322(11) . ?
F84 C57 1.362(10) . ?
F84 C3 1.44(2) . ?
O12 C46 1.395(19) . ?
F86 C98 1.309(10) . ?
O13 C33 1.395(6) . ?
F88 C51 1.411(19) . ?
F90 C57 1.310(18) . ?
F92 C13 1.354(7) . ?
F94 C13 1.318(7) . ?
F96 C15 1.298(12) . ?
F96 C49 1.25(2) . ?
F98 C25 1.313(7) . ?
O7 C50 1.337(11) . ?
F100 C29 1.341(10) . ?
F102 C29 1.339(18) . ?
F104 C27 1.266(14) . ?
F106 C2 1.262(14) . ?
F108 C74 1.339(17) . ?
C1 C4 1.423(6) . ?
C1 C10 1.438(6) . ?
C1 C60 1.495(6) . ?
F110 C29 1.350(10) . ?
C4 C18 1.428(6) . ?
C4 C48 1.496(6) . ?
C6 C32 1.560(6) . ?
C6 C34 1.549(5) . ?
C6 C42 1.555(5) . ?
C8 C10 1.429(6) . ?
C8 C18 1.414(6) . ?
C8 C56 1.500(6) . ?
C10 C52 1.492(6) . ?
C12 C57 1.571(11) . ?
C12 C15 1.529(12) . ?
C12 C2 1.543(10) . ?
C12 C3 1.48(3) . ?
C12 C97 1.60(2) . ?
C12 C49 1.55(3) . ?
C12 O3 1.44(4) . ?
F112 C15 1.312(11) . ?
C14 C74 1.642(16) . ?
C14 C98 1.52(2) . ?
C14 C51 1.55(2) . ?
C16 C20 1.415(6) . ?
C16 C30 1.430(6) . ?
C16 C88 1.493(6) . ?
C18 C64 1.496(6) . ?
C20 C38 1.417(6) . ?
C20 C70 1.516(6) . ?
F114 C27 1.292(17) . ?
C22 C28 1.370(6) . ?
C22 C40 1.367(6) . ?
C24 C82 1.549(6) . ?
C24 C96 1.542(7) . ?
C24 C99 1.547(7) . ?
F116 C27 1.301(14) . ?
C26 C46 1.51(2) . ?
C26 F109 1.53(3) . ?
C26 F55 1.35(4) . ?
C26 F7 1.19(4) . ?
C26 C47 1.67(8) . ?
F118 C51 1.321(14) . ?
C28 H28 0.9500 . ?
C28 C76 1.373(7) . ?
C30 C36 1.425(6) . ?
C30 C68 1.509(6) . ?
F120 C53 1.31(3) . ?
F122 C51 1.326(12) . ?
C36 C38 1.435(6) . ?
C36 C62 1.496(6) . ?
F124 C57 1.339(11) . ?
C38 C72 1.492(6) . ?
C40 C7 1.360(7) . ?
C44 C46 1.52(3) . ?
F126 C2 1.329(14) . ?
C46 C54 1.60(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
F63 C84 1.34(2) . ?
C50 C27 1.610(16) . ?
C50 C29 1.556(10) . ?
C50 C65 1.467(17) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C58 C92 1.555(7) . ?
C58 C25 1.544(6) . ?
C58 C13 1.544(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 H66 0.9500 . ?
C66 C78 1.44(7) . ?
C66 C80 1.68(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
F2 C65 1.344(18) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C76 H76 0.9500 . ?
C76 C63 1.379(8) . ?
C78 C53 1.36(2) . ?
C78 F17 1.34(3) . ?
C80 H80 0.9500 . ?
C80 C86 1.01(4) . ?
C84 C94 1.41(3) . ?
C84 C61 1.37(2) . ?
F65 C65 1.332(14) . ?
C86 H86 0.9500 . ?
C86 C90 1.39(2) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
F33 C61 1.352(15) . ?
C90 H90 0.9500 . ?
C90 C53 1.38(2) . ?
C94 H94 0.9500 . ?
C94 C55 1.407(15) . ?
F67 C65 1.418(11) . ?
C55 H55 0.9500 . ?
C55 C59 1.394(12) . ?
C7 H7 0.9500 . ?
C7 C63 1.385(8) . ?
C59 H59 0.9500 . ?
C59 C31 1.379(16) . ?
C61 C31 1.355(18) . ?
C31 H31 0.9500 . ?
C63 H63 0.9500 . ?
C33 C79 1.505(19) . ?
C33 C5 1.57(3) . ?
C33 C81 1.46(2) . ?
C33 C41 1.555(15) . ?
C33 C83 1.515(15) . ?
C33 C21 1.583(13) . ?
C33 O2 1.306(16) . ?
C33 C41A 1.539(17) . ?
C33 C83A 1.537(15) . ?
C33 C21A 1.530(15) . ?
F69 C79 1.337(17) . ?
F35 C79 1.341(17) . ?
F71 C5 1.296(19) . ?
F73 C81 1.322(15) . ?
F37 C5 1.328(17) . ?
F75 C79 1.423(17) . ?
F19 C21A 1.30(2) . ?
F77 C81 1.318(17) . ?
C67 H67 0.9500 . ?
C67 C17 1.37(3) . ?
C67 C9 1.34(5) . ?
C17 H17 0.9500 . ?
C17 C69 1.42(3) . ?
C69 H69 0.9500 . ?
C69 C35 1.38(3) . ?
C35 C71 1.35(2) . ?
C35 F39 1.33(2) . ?
C71 C9 1.39(3) . ?
C71 F79 1.38(2) . ?
C9 H9 0.9500 . ?
F5 C73 1.279(17) . ?
C73 C37 1.389(17) . ?
C73 C75 1.372(18) . ?
C37 F81 1.36(2) . ?
C37 C39 1.355(18) . ?
C75 H75 0.9500 . ?
C75 C19 1.67(3) . ?
C19 H19 0.9500 . ?
C19 C77 1.16(5) . ?
C77 H77 0.9500 . ?
C77 C39 1.39(5) . ?
C39 H39 0.9500 . ?
F41 C41 1.329(15) . ?
F83 C41 1.354(14) . ?
F21 C83 1.378(14) . ?
F85 C21 1.315(14) . ?
F43 C21 1.356(13) . ?
F87 C83 1.316(13) . ?
F11 C41 1.315(15) . ?
F89 C83 1.311(14) . ?
F45 C21 1.337(15) . ?
F91 C43 1.69(7) . ?
O9 C85 1.40(2) . ?
F23 C87 1.37(4) . ?
F93 C43 1.36(5) . ?
F47 C87 1.32(5) . ?
F95 C87 1.38(4) . ?
F3 C11 1.19(7) . ?
F97 C43 1.30(6) . ?
C85 C43 1.22(6) . ?
C85 C87 1.73(8) . ?
C85 C11 1.42(9) . ?
F49 C11 1.35(5) . ?
F99 C11 1.38(5) . ?
F25 C89 1.66(6) . ?
F101 C45 1.19(4) . ?
F51 C89 1.62(5) . ?
F103 C89 1.35(6) . ?
F13 C91 1.63(6) . ?
F105 C91 1.15(5) . ?
C89 C23 1.46(5) . ?
C45 F53 1.39(4) . ?
C45 F107 1.22(7) . ?
C45 C23 1.60(4) . ?
C91 C23 1.73(7) . ?
C91 F27 1.18(6) . ?
O5 C23 1.41(4) . ?
F111 C95 1.46(6) . ?
F113 C93 1.41(7) . ?
F57 C93 1.25(6) . ?
F115 C93 1.37(6) . ?
F29 C95 1.30(4) . ?
F117 C95 1.32(5) . ?
O11 C47 1.27(8) . ?
C93 C47 1.77(11) . ?
C47 C95 1.34(10) . ?
F59 C97 1.369(16) . ?
F119 C3 1.21(4) . ?
F15 C97 1.349(17) . ?
F121 C3 1.46(5) . ?
F61 C97 1.345(16) . ?
C49 F123 1.24(5) . ?
C49 F125 1.33(3) . ?
F41A C41A 1.358(19) . ?
F83A C41A 1.364(16) . ?
F21A C83A 1.45(2) . ?
F85A C21A 1.29(2) . ?
F43A C21A 1.383(17) . ?
F87A C83A 1.312(17) . ?
F11A C41A 1.30(2) . ?
F89A C83A 1.28(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
As8 As1 As5 108.36(2) . . ?
As8 As1 Fe3 63.337(19) . . ?
As8 As1 Fe2 62.29(2) . . ?
As5 As1 Fe3 63.197(19) . . ?
As5 As1 Fe2 62.01(2) . . ?
Fe2 As1 Fe3 76.80(2) . . ?
As6 As4 As3 107.84(2) . . ?
As6 As4 Fe1 62.09(2) . . ?
As6 As4 Fe3 63.32(2) . . ?
As3 As4 Fe1 61.71(2) . . ?
As3 As4 Fe3 63.018(19) . . ?
Fe1 As4 Fe3 76.86(2) . . ?
As4 As6 As2 108.23(2) . . ?
As4 As6 Fe1 62.10(2) . . ?
As4 As6 Fe3 63.02(2) . . ?
As2 As6 Fe1 62.31(2) . . ?
As2 As6 Fe3 63.14(2) . . ?
Fe1 As6 Fe3 76.74(2) . . ?
As1 As8 As10 107.55(2) . . ?
As1 As8 Fe3 62.97(2) . . ?
As1 As8 Fe2 61.72(2) . . ?
As10 As8 Fe3 62.99(2) . . ?
As10 As8 Fe2 61.67(2) . . ?
Fe2 As8 Fe3 76.42(2) . . ?
As8 As10 Fe3 63.27(2) . . ?
As8 As10 Fe2 62.261(19) . . ?
As7 As10 As8 108.45(2) . . ?
As7 As10 Fe3 63.04(2) . . ?
As7 As10 Fe2 62.35(2) . . ?
Fe2 As10 Fe3 76.77(2) . . ?
As1 As5 Fe3 62.951(19) . . ?
As1 As5 Fe2 61.77(2) . . ?
As7 As5 As1 107.84(2) . . ?
As7 As5 Fe3 62.96(2) . . ?
As7 As5 Fe2 62.23(2) . . ?
Fe2 As5 Fe3 76.60(2) . . ?
As4 As3 As9 108.19(2) . . ?
As4 As3 Fe1 62.21(2) . . ?
As4 As3 Fe3 63.09(2) . . ?
As9 As3 Fe1 62.34(2) . . ?
As9 As3 Fe3 63.17(2) . . ?
Fe1 As3 Fe3 77.09(2) . . ?
As10 As7 As5 107.80(2) . . ?
As10 As7 Fe3 63.16(2) . . ?
As10 As7 Fe2 61.65(2) . . ?
As5 As7 Fe3 63.23(2) . . ?
As5 As7 Fe2 61.79(2) . . ?
Fe2 As7 Fe3 76.54(2) . . ?
As6 As2 As9 107.97(2) . . ?
As6 As2 Fe1 61.89(2) . . ?
As6 As2 Fe3 63.16(2) . . ?
As9 As2 Fe1 62.01(2) . . ?
As9 As2 Fe3 63.04(2) . . ?
Fe1 As2 Fe3 76.58(2) . . ?
As3 As9 As2 107.78(2) . . ?
As3 As9 Fe1 61.61(2) . . ?
As3 As9 Fe3 62.95(2) . . ?
As2 As9 Fe1 62.19(2) . . ?
As2 As9 Fe3 63.16(2) . . ?
Fe1 As9 Fe3 76.71(2) . . ?
As4 Fe1 As2 98.48(2) . . ?
As4 Fe1 As9 98.78(2) . . ?
As6 Fe1 As4 55.80(2) . . ?
As6 Fe1 As2 55.80(2) . . ?
As6 Fe1 As9 98.58(2) . . ?
As3 Fe1 As4 56.08(2) . . ?
As3 Fe1 As6 98.76(2) . . ?
As3 Fe1 As2 98.67(2) . . ?
As3 Fe1 As9 56.043(19) . . ?
As9 Fe1 As2 55.799(19) . . ?
C16 Fe1 As4 159.98(12) . . ?
C16 Fe1 As6 137.16(13) . . ?
C16 Fe1 As3 121.89(13) . . ?
C16 Fe1 As2 101.44(12) . . ?
C16 Fe1 As9 94.01(12) . . ?
C16 Fe1 C20 39.27(17) . . ?
C16 Fe1 C30 39.79(17) . . ?
C16 Fe1 C36 66.61(16) . . ?
C16 Fe1 C38 66.25(16) . . ?
C20 Fe1 As4 122.28(13) . . ?
C20 Fe1 As6 160.05(12) . . ?
C20 Fe1 As3 94.03(13) . . ?
C20 Fe1 As2 137.06(13) . . ?
C20 Fe1 As9 101.26(12) . . ?
C30 Fe1 As4 136.61(13) . . ?
C30 Fe1 As6 101.17(13) . . ?
C30 Fe1 As3 159.94(13) . . ?
C30 Fe1 As2 94.43(12) . . ?
C30 Fe1 As9 122.39(12) . . ?
C30 Fe1 C20 66.16(18) . . ?
C30 Fe1 C36 39.60(16) . . ?
C30 Fe1 C38 66.45(16) . . ?
C36 Fe1 As4 100.76(11) . . ?
C36 Fe1 As6 94.09(12) . . ?
C36 Fe1 As3 136.50(12) . . ?
C36 Fe1 As2 122.54(12) . . ?
C36 Fe1 As9 160.35(11) . . ?
C36 Fe1 C20 66.22(16) . . ?
C36 Fe1 C38 39.78(16) . . ?
C38 Fe1 As4 94.00(12) . . ?
C38 Fe1 As6 122.55(12) . . ?
C38 Fe1 As3 100.58(11) . . ?
C38 Fe1 As2 160.63(11) . . ?
C38 Fe1 As9 136.55(12) . . ?
C38 Fe1 C20 39.20(16) . . ?
As1 Fe3 As6 153.34(3) . . ?
As1 Fe3 As8 53.694(18) . . ?
As1 Fe3 As10 93.76(2) . . ?
As1 Fe3 As5 53.852(18) . . ?
As1 Fe3 As2 103.50(3) . . ?
As1 Fe3 As9 78.99(2) . . ?
As4 Fe3 As1 151.64(3) . . ?
As4 Fe3 As6 53.658(18) . . ?
As4 Fe3 As8 102.27(2) . . ?
As4 Fe3 As10 79.46(2) . . ?
As4 Fe3 As5 153.18(3) . . ?
As4 Fe3 As7 103.37(2) . . ?
As4 Fe3 As2 94.12(2) . . ?
As4 Fe3 As9 94.37(2) . . ?
As6 Fe3 As8 152.03(3) . . ?
As6 Fe3 As5 103.95(2) . . ?
As10 Fe3 As6 103.21(2) . . ?
As10 Fe3 As8 53.736(18) . . ?
As10 Fe3 As5 93.87(2) . . ?
As10 Fe3 As2 152.48(3) . . ?
As5 Fe3 As8 94.18(2) . . ?
As3 Fe3 As1 102.19(2) . . ?
As3 Fe3 As4 53.892(18) . . ?
As3 Fe3 As6 93.88(2) . . ?
As3 Fe3 As8 78.70(2) . . ?
As3 Fe3 As10 103.17(3) . . ?
As3 Fe3 As5 151.85(3) . . ?
As3 Fe3 As7 152.90(3) . . ?
As3 Fe3 As2 94.05(2) . . ?
As3 Fe3 As9 53.879(18) . . ?
As7 Fe3 As1 94.20(2) . . ?
As7 Fe3 As6 79.97(2) . . ?
As7 Fe3 As8 94.36(2) . . ?
As7 Fe3 As10 53.804(19) . . ?
As7 Fe3 As5 53.816(18) . . ?
As7 Fe3 As2 103.01(2) . . ?
As7 Fe3 As9 152.16(3) . . ?
As2 Fe3 As6 53.698(19) . . ?
As2 Fe3 As8 152.68(3) . . ?
As2 Fe3 As5 79.79(2) . . ?
As9 Fe3 As6 94.02(2) . . ?
As9 Fe3 As8 102.73(2) . . ?
As9 Fe3 As10 152.58(3) . . ?
As9 Fe3 As5 102.57(3) . . ?
As9 Fe3 As2 53.802(19) . . ?
As1 Fe2 As8 55.991(19) . . ?
As1 Fe2 As5 56.22(2) . . ?
As1 Fe2 As7 98.88(2) . . ?
As8 Fe2 As7 98.92(2) . . ?
As10 Fe2 As1 98.90(2) . . ?
As10 Fe2 As8 56.066(19) . . ?
As10 Fe2 As5 99.02(2) . . ?
As10 Fe2 As7 56.000(19) . . ?
As5 Fe2 As8 99.15(2) . . ?
As5 Fe2 As7 55.982(19) . . ?
C1 Fe2 As1 130.45(12) . . ?
C1 Fe2 As8 162.06(12) . . ?
C1 Fe2 As10 128.23(12) . . ?
C1 Fe2 As5 97.17(12) . . ?
C1 Fe2 As7 96.37(11) . . ?
C1 Fe2 C4 39.49(17) . . ?
C1 Fe2 C10 39.85(15) . . ?
C1 Fe2 C18 66.50(16) . . ?
C4 Fe2 As1 162.32(11) . . ?
C4 Fe2 As8 128.41(13) . . ?
C4 Fe2 As10 96.24(12) . . ?
C4 Fe2 As5 129.95(13) . . ?
C4 Fe2 As7 97.12(11) . . ?
C4 Fe2 C10 66.44(16) . . ?
C4 Fe2 C18 39.59(17) . . ?
C8 Fe2 As1 96.98(11) . . ?
C8 Fe2 As8 97.13(11) . . ?
C8 Fe2 As10 129.58(12) . . ?
C8 Fe2 As5 129.12(12) . . ?
C8 Fe2 As7 161.91(11) . . ?
C8 Fe2 C1 66.52(15) . . ?
C8 Fe2 C4 66.14(15) . . ?
C8 Fe2 C10 39.63(16) . . ?
C8 Fe2 C18 39.24(16) . . ?
C10 Fe2 As1 97.43(12) . . ?
C10 Fe2 As8 129.94(11) . . ?
C10 Fe2 As10 161.80(12) . . ?
C10 Fe2 As5 96.70(12) . . ?
C10 Fe2 As7 128.83(11) . . ?
C18 Fe2 As1 128.67(12) . . ?
C18 Fe2 As8 96.30(12) . . ?
C18 Fe2 As10 96.90(11) . . ?
C18 Fe2 As5 162.21(11) . . ?
C18 Fe2 As7 129.90(12) . . ?
C18 Fe2 C10 66.39(16) . . ?
O8 Al1 O6 108.6(5) . . ?
O8 Al1 O12 107.0(2) . . ?
O8 Al1 O2 99.7(5) . . ?
O12 Al1 O6 104.5(7) . . ?
O13 Al1 O6 118.4(5) . . ?
O13 Al1 O8 109.94(19) . . ?
O13 Al1 O12 107.8(2) . . ?
O11 Al1 O8 120.1(5) . . ?
O11 Al1 O2 109.8(8) . . ?
O3 Al1 O8 116.8(11) . . ?
O3 Al1 O2 92.2(14) . . ?
O3 Al1 O11 112.9(14) . . ?
O1 Al2 O4 107.76(15) . . ?
O1 Al2 O10 112.29(18) . . ?
O1 Al2 O5 106.4(5) . . ?
O4 Al2 O10 104.15(17) . . ?
O4 Al2 O5 94.5(5) . . ?
O7 Al2 O1 109.87(18) . . ?
O7 Al2 O4 117.03(18) . . ?
O7 Al2 O10 105.7(2) . . ?
O9 Al2 O1 118.8(5) . . ?
O9 Al2 O4 119.6(5) . . ?
O9 Al2 O5 106.2(8) . . ?
C58 O1 Al2 151.8(3) . . ?
C24 O4 Al2 149.8(3) . . ?
C12 O6 Al1 147.7(11) . . ?
C6 O8 Al1 154.9(3) . . ?
C14 O10 Al2 144.6(9) . . ?
C46 O12 Al1 145.7(10) . . ?
C33 O13 Al1 145.7(4) . . ?
C50 O7 Al2 149.8(6) . . ?
C4 C1 Fe2 70.3(2) . . ?
C4 C1 C10 107.8(4) . . ?
C4 C1 C60 126.1(4) . . ?
C10 C1 Fe2 70.3(2) . . ?
C10 C1 C60 126.0(4) . . ?
C60 C1 Fe2 128.1(3) . . ?
C1 C4 Fe2 70.2(2) . . ?
C1 C4 C18 108.3(4) . . ?
C1 C4 C48 125.6(4) . . ?
C18 C4 Fe2 70.3(2) . . ?
C18 C4 C48 126.0(4) . . ?
C48 C4 Fe2 128.5(3) . . ?
O8 C6 C32 110.3(3) . . ?
O8 C6 C34 111.8(3) . . ?
O8 C6 C42 107.3(3) . . ?
C34 C6 C32 108.8(3) . . ?
C34 C6 C42 109.6(3) . . ?
C42 C6 C32 108.9(3) . . ?
C10 C8 Fe2 70.6(2) . . ?
C10 C8 C56 125.2(4) . . ?
C18 C8 Fe2 70.6(2) . . ?
C18 C8 C10 108.8(4) . . ?
C18 C8 C56 125.8(4) . . ?
C56 C8 Fe2 128.9(3) . . ?
C1 C10 Fe2 69.8(2) . . ?
C1 C10 C52 127.0(4) . . ?
C8 C10 Fe2 69.8(2) . . ?
C8 C10 C1 107.3(4) . . ?
C8 C10 C52 125.7(4) . . ?
C52 C10 Fe2 128.7(3) . . ?
O6 C12 C57 105.8(10) . . ?
O6 C12 C15 116.5(8) . . ?
O6 C12 C2 105.4(8) . . ?
C15 C12 C57 110.6(6) . . ?
C15 C12 C2 111.0(7) . . ?
C2 C12 C57 107.1(6) . . ?
C3 C12 C97 106.1(18) . . ?
O3 C12 C3 114.7(17) . . ?
O3 C12 C97 113.2(16) . . ?
O10 C14 C74 107.3(10) . . ?
O10 C14 C98 114.1(9) . . ?
O10 C14 C51 107.2(15) . . ?
C98 C14 C74 108.0(15) . . ?
C98 C14 C51 110.2(10) . . ?
C51 C14 C74 109.9(11) . . ?
C20 C16 Fe1 70.9(2) . . ?
C20 C16 C30 107.9(4) . . ?
C20 C16 C88 127.0(4) . . ?
C30 C16 Fe1 70.3(2) . . ?
C30 C16 C88 124.8(4) . . ?
C88 C16 Fe1 128.7(3) . . ?
C4 C18 Fe2 70.1(2) . . ?
C4 C18 C64 125.0(4) . . ?
C8 C18 Fe2 70.1(2) . . ?
C8 C18 C4 107.8(4) . . ?
C8 C18 C64 127.0(4) . . ?
C64 C18 Fe2 128.7(3) . . ?
C16 C20 Fe1 69.8(2) . . ?
C16 C20 C38 108.7(4) . . ?
C16 C20 C70 125.3(4) . . ?
C38 C20 Fe1 70.4(2) . . ?
C38 C20 C70 125.9(4) . . ?
C70 C20 Fe1 128.3(3) . . ?
F6 C22 C28 119.8(4) . . ?
F6 C22 C40 118.9(4) . . ?
C40 C22 C28 121.2(4) . . ?
O4 C24 C82 108.9(4) . . ?
O4 C24 C96 109.5(4) . . ?
O4 C24 C99 111.6(3) . . ?
C96 C24 C82 108.8(4) . . ?
C96 C24 C99 108.6(4) . . ?
C99 C24 C82 109.4(4) . . ?
F4 C26 F14 108.7(7) . . ?
F4 C26 F22 107.8(7) . . ?
F4 C26 C46 111.2(9) . . ?
F14 C26 F22 108.4(6) . . ?
F14 C26 C46 109.5(10) . . ?
F22 C26 C46 111.1(11) . . ?
F109 C26 C47 112(3) . . ?
F55 C26 F109 102(2) . . ?
F55 C26 C47 121(4) . . ?
F7 C26 F109 106(2) . . ?
F7 C26 F55 107.1(19) . . ?
F7 C26 C47 108(4) . . ?
C22 C28 H28 120.7 . . ?
C22 C28 C76 118.7(5) . . ?
C76 C28 H28 120.7 . . ?
C16 C30 Fe1 69.9(2) . . ?
C16 C30 C68 126.4(4) . . ?
C36 C30 Fe1 70.3(2) . . ?
C36 C30 C16 107.9(4) . . ?
C36 C30 C68 125.6(4) . . ?
C68 C30 Fe1 128.9(3) . . ?
F24 C32 F26 107.3(4) . . ?
F24 C32 F38 108.1(4) . . ?
F24 C32 C6 111.0(4) . . ?
F26 C32 C6 112.4(3) . . ?
F38 C32 F26 107.9(4) . . ?
F38 C32 C6 109.9(4) . . ?
F8 C34 F12 107.6(3) . . ?
F8 C34 C6 110.5(3) . . ?
F12 C34 C6 112.6(3) . . ?
F16 C34 F8 107.1(3) . . ?
F16 C34 F12 108.0(3) . . ?
F16 C34 C6 110.8(3) . . ?
C30 C36 Fe1 70.1(2) . . ?
C30 C36 C38 107.7(4) . . ?
C30 C36 C62 126.9(4) . . ?
C38 C36 Fe1 70.4(2) . . ?
C38 C36 C62 125.2(4) . . ?
C62 C36 Fe1 128.8(3) . . ?
C20 C38 Fe1 70.4(2) . . ?
C20 C38 C36 107.8(4) . . ?
C20 C38 C72 126.5(4) . . ?
C36 C38 Fe1 69.9(2) . . ?
C36 C38 C72 125.5(4) . . ?
C72 C38 Fe1 129.5(3) . . ?
F18 C40 C22 118.4(4) . . ?
C7 C40 F18 120.6(4) . . ?
C7 C40 C22 121.0(5) . . ?
F1 C42 C6 112.4(3) . . ?
F10 C42 F1 106.6(4) . . ?
F10 C42 C6 111.3(3) . . ?
F34 C42 F1 107.5(3) . . ?
F34 C42 F10 108.0(4) . . ?
F34 C42 C6 110.9(3) . . ?
F30 C44 F36 106.5(9) . . ?
F30 C44 C46 112.3(13) . . ?
F36 C44 C46 107.3(14) . . ?
F46 C44 F30 109.4(12) . . ?
F46 C44 F36 107.2(11) . . ?
F46 C44 C46 113.8(10) . . ?
O12 C46 C26 111.5(15) . . ?
O12 C46 C44 110.2(13) . . ?
O12 C46 C54 101.9(14) . . ?
C26 C46 C44 114.2(15) . . ?
C26 C46 C54 110.0(12) . . ?
C44 C46 C54 108.3(15) . . ?
C4 C48 H48A 109.5 . . ?
C4 C48 H48B 109.5 . . ?
C4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O7 C50 C27 109.9(8) . . ?
O7 C50 C29 110.7(8) . . ?
O7 C50 C65 107.2(9) . . ?
C29 C50 C27 106.4(9) . . ?
C65 C50 C27 111.5(10) . . ?
C65 C50 C29 111.3(8) . . ?
C10 C52 H52A 109.5 . . ?
C10 C52 H52B 109.5 . . ?
C10 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
F20 C54 F52 105.9(8) . . ?
F20 C54 F64 108.3(11) . . ?
F20 C54 C46 109.1(10) . . ?
F52 C54 C46 111.4(11) . . ?
F64 C54 F52 108.3(8) . . ?
F64 C54 C46 113.6(10) . . ?
C8 C56 H56A 109.5 . . ?
C8 C56 H56B 109.5 . . ?
C8 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1 C58 C92 111.2(4) . . ?
O1 C58 C25 107.8(4) . . ?
O1 C58 C13 110.0(4) . . ?
C25 C58 C92 109.0(4) . . ?
C25 C58 C13 110.1(4) . . ?
C13 C58 C92 108.7(4) . . ?
C1 C60 H60A 109.5 . . ?
C1 C60 H60B 109.5 . . ?
C1 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C36 C62 H62A 109.5 . . ?
C36 C62 H62B 109.5 . . ?
C36 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C18 C64 H64A 109.5 . . ?
C18 C64 H64B 109.5 . . ?
C18 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C78 C66 H66 130.6 . . ?
C78 C66 C80 99(3) . . ?
C80 C66 H66 130.6 . . ?
C30 C68 H68A 109.5 . . ?
C30 C68 H68B 109.5 . . ?
C30 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C20 C70 H70A 109.5 . . ?
C20 C70 H70B 109.5 . . ?
C20 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C38 C72 H72A 109.5 . . ?
C38 C72 H72B 109.5 . . ?
C38 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
F44 C74 F74 107.7(9) . . ?
F44 C74 F108 107.4(13) . . ?
F44 C74 C14 112.9(12) . . ?
F74 C74 F108 108.6(11) . . ?
F74 C74 C14 110.9(12) . . ?
F108 C74 C14 109.2(10) . . ?
C28 C76 H76 120.0 . . ?
C28 C76 C63 120.0(5) . . ?
C63 C76 H76 120.0 . . ?
C53 C78 C66 127(3) . . ?
F17 C78 C66 108(3) . . ?
F17 C78 C53 125(3) . . ?
C66 C80 H80 112.9 . . ?
C86 C80 C66 134(4) . . ?
C86 C80 H80 112.9 . . ?
F32 C82 F62 108.6(5) . . ?
F32 C82 F66 107.0(4) . . ?
F32 C82 C24 111.8(4) . . ?
F62 C82 C24 109.5(4) . . ?
F66 C82 F62 108.7(4) . . ?
F66 C82 C24 111.1(4) . . ?
F63 C84 C94 112.9(16) . . ?
F63 C84 C61 128(2) . . ?
C61 C84 C94 119(2) . . ?
C80 C86 H86 119.0 . . ?
C80 C86 C90 122(3) . . ?
C90 C86 H86 119.0 . . ?
C16 C88 H88A 109.5 . . ?
C16 C88 H88B 109.5 . . ?
C16 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C90 H90 121.6 . . ?
C53 C90 C86 117(2) . . ?
C53 C90 H90 121.6 . . ?
F50 C92 F58 107.0(5) . . ?
F50 C92 C58 109.7(4) . . ?
F58 C92 C58 110.1(4) . . ?
F70 C92 F50 108.0(4) . . ?
F70 C92 F58 108.3(4) . . ?
F70 C92 C58 113.5(4) . . ?
C84 C94 H94 120.4 . . ?
C55 C94 C84 119.1(19) . . ?
C55 C94 H94 120.4 . . ?
F42 C96 C24 110.0(4) . . ?
F56 C96 F42 108.2(4) . . ?
F56 C96 C24 110.2(4) . . ?
F68 C96 F42 109.4(4) . . ?
F68 C96 F56 106.6(5) . . ?
F68 C96 C24 112.3(4) . . ?
F72 C98 C14 111.3(8) . . ?
F82 C98 F72 107.5(7) . . ?
F82 C98 C14 111.9(10) . . ?
F86 C98 F72 108.2(9) . . ?
F86 C98 F82 107.0(7) . . ?
F86 C98 C14 110.7(8) . . ?
F28 C99 F48 108.0(4) . . ?
F28 C99 F54 106.7(4) . . ?
F28 C99 C24 110.5(4) . . ?
F48 C99 C24 110.2(4) . . ?
F54 C99 F48 109.2(4) . . ?
F54 C99 C24 112.1(4) . . ?
F60 C25 F78 107.0(4) . . ?
F60 C25 C58 110.6(4) . . ?
F78 C25 C58 112.3(5) . . ?
F98 C25 F60 109.4(5) . . ?
F98 C25 F78 106.3(5) . . ?
F98 C25 C58 111.1(4) . . ?
F88 C51 C14 105.6(11) . . ?
F118 C51 F88 109.0(11) . . ?
F118 C51 C14 111.3(11) . . ?
F118 C51 F122 107.8(11) . . ?
F122 C51 F88 109.9(10) . . ?
F122 C51 C14 113.2(11) . . ?
F40 C13 F92 106.2(5) . . ?
F40 C13 C58 110.9(4) . . ?
F92 C13 C58 111.6(4) . . ?
F94 C13 F40 108.6(5) . . ?
F94 C13 F92 108.0(5) . . ?
F94 C13 C58 111.4(5) . . ?
F120 C53 C78 112(2) . . ?
F120 C53 C90 127(2) . . ?
C78 C53 C90 121(2) . . ?
F104 C27 F114 116.5(12) . . ?
F104 C27 F116 111.4(11) . . ?
F104 C27 C50 110.7(9) . . ?
F114 C27 F116 104.7(9) . . ?
F114 C27 C50 103.1(11) . . ?
F116 C27 C50 110.0(10) . . ?
C94 C55 H55 120.7 . . ?
C59 C55 C94 118.7(14) . . ?
C59 C55 H55 120.7 . . ?
C40 C7 H7 120.9 . . ?
C40 C7 C63 118.3(5) . . ?
C63 C7 H7 120.9 . . ?
F84 C57 C12 109.7(7) . . ?
F90 C57 F84 105.0(8) . . ?
F90 C57 C12 114.2(7) . . ?
F90 C57 F124 108.8(10) . . ?
F124 C57 F84 109.1(7) . . ?
F124 C57 C12 109.9(8) . . ?
F100 C29 F110 106.0(7) . . ?
F100 C29 C50 110.1(7) . . ?
F102 C29 F100 107.9(10) . . ?
F102 C29 F110 110.5(9) . . ?
F102 C29 C50 109.1(9) . . ?
F110 C29 C50 113.1(8) . . ?
C55 C59 H59 119.4 . . ?
C31 C59 C55 121.2(12) . . ?
C31 C59 H59 119.4 . . ?
F76 C15 C12 108.7(13) . . ?
F96 C15 F76 114.7(13) . . ?
F96 C15 C12 111.7(8) . . ?
F96 C15 F112 103.0(9) . . ?
F112 C15 F76 106.9(12) . . ?
F112 C15 C12 111.6(8) . . ?
F33 C61 C84 111.1(17) . . ?
F33 C61 C31 126.8(15) . . ?
C31 C61 C84 122.0(16) . . ?
C59 C31 H31 120.3 . . ?
C61 C31 C59 119.5(12) . . ?
C61 C31 H31 120.3 . . ?
C76 C63 C7 120.8(5) . . ?
C76 C63 H63 119.6 . . ?
C7 C63 H63 119.6 . . ?
F80 C2 C12 108.5(10) . . ?
F106 C2 F80 105.6(12) . . ?
F106 C2 C12 112.9(10) . . ?
F106 C2 F126 106.3(11) . . ?
F126 C2 F80 109.6(10) . . ?
F126 C2 C12 113.7(7) . . ?
F2 C65 C50 113.3(11) . . ?
F2 C65 F67 101.2(10) . . ?
F65 C65 C50 113.8(10) . . ?
F65 C65 F2 111.9(10) . . ?
F65 C65 F67 105.2(10) . . ?
F67 C65 C50 110.3(8) . . ?
O13 C33 C79 105.3(7) . . ?
O13 C33 C5 103.6(8) . . ?
O13 C33 C81 109.8(7) . . ?
C79 C33 C5 107.2(12) . . ?
C81 C33 C79 116.1(10) . . ?
C81 C33 C5 113.8(11) . . ?
C41 C33 C21 106.7(8) . . ?
C83 C33 C41 112.2(9) . . ?
C83 C33 C21 104.7(7) . . ?
O2 C33 C41 106.5(9) . . ?
O2 C33 C83 127.7(10) . . ?
O2 C33 C21 96.2(10) . . ?
C83A C33 C41A 107.9(11) . . ?
C21A C33 C41A 115.6(11) . . ?
C21A C33 C83A 107.0(10) . . ?
C17 C67 H67 120.2 . . ?
C9 C67 H67 120.2 . . ?
C9 C67 C17 120(3) . . ?
C67 C17 H17 119.3 . . ?
C67 C17 C69 121(2) . . ?
C69 C17 H17 119.3 . . ?
C17 C69 H69 121.7 . . ?
C35 C69 C17 117(2) . . ?
C35 C69 H69 121.7 . . ?
C71 C35 C69 121(2) . . ?
F39 C35 C69 126(2) . . ?
F39 C35 C71 113(2) . . ?
C35 C71 C9 121(3) . . ?
C35 C71 F79 122(2) . . ?
F79 C71 C9 117(2) . . ?
C67 C9 C71 120(3) . . ?
C67 C9 H9 120.1 . . ?
C71 C9 H9 120.1 . . ?
F5 C73 C37 122.4(16) . . ?
F5 C73 C75 116.3(16) . . ?
C75 C73 C37 121.2(16) . . ?
F81 C37 C73 117.1(15) . . ?
C39 C37 C73 121.9(17) . . ?
C39 C37 F81 121.0(15) . . ?
C73 C75 H75 122.3 . . ?
C73 C75 C19 115.4(17) . . ?
C19 C75 H75 122.3 . . ?
C75 C19 H19 124.8 . . ?
C77 C19 C75 110(3) . . ?
C77 C19 H19 124.8 . . ?
C19 C77 H77 111.9 . . ?
C19 C77 C39 136(3) . . ?
C39 C77 H77 111.9 . . ?
C37 C39 C77 115(2) . . ?
C37 C39 H39 122.6 . . ?
C77 C39 H39 122.6 . . ?
F69 C79 C33 111.1(16) . . ?
F69 C79 F35 102.6(18) . . ?
F69 C79 F75 117.9(18) . . ?
F35 C79 C33 106(2) . . ?
F35 C79 F75 103.9(19) . . ?
F75 C79 C33 113.5(17) . . ?
F71 C5 C33 115.3(19) . . ?
F71 C5 F37 108(2) . . ?
F37 C5 C33 108.1(17) . . ?
F73 C81 C33 112.1(15) . . ?
F77 C81 C33 116.8(19) . . ?
F77 C81 F73 99.1(15) . . ?
F41 C41 C33 109.5(11) . . ?
F41 C41 F83 108.1(15) . . ?
F83 C41 C33 112.5(16) . . ?
F11 C41 C33 106.2(11) . . ?
F11 C41 F41 116.7(15) . . ?
F11 C41 F83 104.0(16) . . ?
F21 C83 C33 101.5(11) . . ?
F87 C83 C33 114.7(11) . . ?
F87 C83 F21 111.6(14) . . ?
F89 C83 C33 109.1(11) . . ?
F89 C83 F21 112.4(13) . . ?
F89 C83 F87 107.6(13) . . ?
F85 C21 C33 110.7(13) . . ?
F85 C21 F43 104.5(14) . . ?
F85 C21 F45 108.9(12) . . ?
F43 C21 C33 113.5(9) . . ?
F45 C21 C33 111.3(11) . . ?
F45 C21 F43 107.6(13) . . ?
C33 O2 Al1 149.7(13) . . ?
C85 O9 Al2 141(3) . . ?
O9 C85 C87 98(4) . . ?
O9 C85 C11 111(5) . . ?
C43 C85 O9 124(5) . . ?
C43 C85 C87 108(5) . . ?
C43 C85 C11 110(5) . . ?
C11 C85 C87 104(4) . . ?
F93 C43 F91 108(3) . . ?
F97 C43 F91 102(4) . . ?
F97 C43 F93 112(4) . . ?
C85 C43 F91 99(5) . . ?
C85 C43 F93 118(5) . . ?
C85 C43 F97 115(5) . . ?
F23 C87 F95 99(3) . . ?
F23 C87 C85 108(3) . . ?
F47 C87 F23 112(3) . . ?
F47 C87 F95 117(4) . . ?
F47 C87 C85 112(4) . . ?
F95 C87 C85 108(3) . . ?
F3 C11 C85 135(6) . . ?
F3 C11 F49 102(5) . . ?
F3 C11 F99 95(4) . . ?
F49 C11 C85 106(4) . . ?
F49 C11 F99 102(4) . . ?
F99 C11 C85 112(5) . . ?
F51 C89 F25 98(2) . . ?
F103 C89 F25 100(4) . . ?
F103 C89 F51 120(4) . . ?
F103 C89 C23 115(3) . . ?
C23 C89 F25 96(4) . . ?
C23 C89 F51 119(4) . . ?
F101 C45 F53 114(4) . . ?
F101 C45 F107 119(5) . . ?
F101 C45 C23 112(3) . . ?
F53 C45 C23 101(3) . . ?
F107 C45 F53 101(3) . . ?
F107 C45 C23 108(3) . . ?
F13 C91 C23 92(2) . . ?
F105 C91 F13 99(3) . . ?
F105 C91 C23 113(5) . . ?
F105 C91 F27 133(4) . . ?
F27 C91 F13 101(5) . . ?
F27 C91 C23 108(3) . . ?
C23 O5 Al2 154.4(18) . . ?
C89 C23 C45 115(4) . . ?
C89 C23 C91 106(3) . . ?
C45 C23 C91 97(4) . . ?
O5 C23 C89 115(3) . . ?
O5 C23 C45 114(3) . . ?
O5 C23 C91 108(3) . . ?
C47 O11 Al1 144(4) . . ?
F113 C93 C47 109(5) . . ?
F57 C93 F113 110(4) . . ?
F57 C93 F115 108(5) . . ?
F57 C93 C47 123(6) . . ?
F115 C93 F113 102(4) . . ?
F115 C93 C47 102(4) . . ?
C26 C47 C93 95(5) . . ?
O11 C47 C26 109(6) . . ?
O11 C47 C93 99(6) . . ?
O11 C47 C95 130(7) . . ?
C95 C47 C26 107(5) . . ?
C95 C47 C93 112(6) . . ?
F29 C95 F111 109(3) . . ?
F29 C95 F117 109(4) . . ?
F29 C95 C47 119(5) . . ?
F117 C95 F111 101(4) . . ?
F117 C95 C47 103(4) . . ?
C47 C95 F111 114(5) . . ?
F84 C3 C12 110(2) . . ?
F84 C3 F121 96(3) . . ?
F119 C3 F84 119(3) . . ?
F119 C3 C12 116(2) . . ?
F119 C3 F121 112(3) . . ?
F121 C3 C12 100(3) . . ?
F59 C97 C12 111.9(12) . . ?
F15 C97 C12 113.5(19) . . ?
F15 C97 F59 104.6(17) . . ?
F61 C97 C12 107.6(18) . . ?
F61 C97 F59 107.3(19) . . ?
F61 C97 F15 112(2) . . ?
F96 C49 C12 113.2(14) . . ?
F96 C49 F125 95.4(19) . . ?
F123 C49 F96 107(3) . . ?
F123 C49 C12 124(3) . . ?
F123 C49 F125 102(2) . . ?
F125 C49 C12 111(2) . . ?
C12 O3 Al1 156(3) . . ?
F41A C41A C33 105.3(12) . . ?
F41A C41A F83A 111.6(15) . . ?
F83A C41A C33 112.2(13) . . ?
F11A C41A C33 115.6(15) . . ?
F11A C41A F41A 111.1(17) . . ?
F11A C41A F83A 101.2(16) . . ?
F21A C83A C33 101.3(15) . . ?
F87A C83A C33 114.9(14) . . ?
F87A C83A F21A 109.9(17) . . ?
F89A C83A C33 115.2(15) . . ?
F89A C83A F21A 112.7(17) . . ?
F89A C83A F87A 103.1(16) . . ?
F19 C21A C33 112.3(13) . . ?
F19 C21A F43A 118.3(17) . . ?
F85A C21A C33 110.1(17) . . ?
F85A C21A F19 107.1(17) . . ?
F85A C21A F43A 98.7(16) . . ?
F43A C21A C33 109.4(13) . . ?

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 C16 C20 C38 59.9(3) . . . . ?
Fe1 C16 C20 C70 -123.3(4) . . . . ?
Fe1 C16 C30 C36 -60.3(3) . . . . ?
Fe1 C16 C30 C68 124.1(4) . . . . ?
Fe1 C20 C38 C36 60.1(3) . . . . ?
Fe1 C20 C38 C72 -125.3(4) . . . . ?
Fe1 C30 C36 C38 -60.6(2) . . . . ?
Fe1 C30 C36 C62 124.2(4) . . . . ?
Fe1 C36 C38 C20 -60.5(3) . . . . ?
Fe1 C36 C38 C72 124.8(4) . . . . ?
Fe2 C1 C4 C18 60.2(3) . . . . ?
Fe2 C1 C4 C48 -123.7(4) . . . . ?
Fe2 C1 C10 C8 -60.1(2) . . . . ?
Fe2 C1 C10 C52 123.9(4) . . . . ?
Fe2 C4 C18 C8 60.3(3) . . . . ?
Fe2 C4 C18 C64 -123.9(4) . . . . ?
Fe2 C8 C10 C1 60.1(3) . . . . ?
Fe2 C8 C10 C52 -123.8(4) . . . . ?
Fe2 C8 C18 C4 -60.3(3) . . . . ?
Fe2 C8 C18 C64 124.0(4) . . . . ?
Al1 O6 C12 C57 -136(2) . . . . ?
Al1 O6 C12 C15 -12(3) . . . . ?
Al1 O6 C12 C2 111(2) . . . . ?
Al1 O8 C6 C32 -77.6(8) . . . . ?
Al1 O8 C6 C34 43.6(8) . . . . ?
Al1 O8 C6 C42 163.8(6) . . . . ?
Al1 O12 C46 C26 51(2) . . . . ?
Al1 O12 C46 C44 -77(2) . . . . ?
Al1 O12 C46 C54 168.2(8) . . . . ?
Al1 O13 C33 C79 92.7(10) . . . . ?
Al1 O13 C33 C5 -154.9(11) . . . . ?
Al1 O13 C33 C81 -33.0(11) . . . . ?
Al1 O11 C47 C26 -73(9) . . . . ?
Al1 O11 C47 C93 -171(3) . . . . ?
Al1 O11 C47 C95 60(11) . . . . ?
Al2 O1 C58 C92 -35.6(8) . . . . ?
Al2 O1 C58 C25 -155.0(5) . . . . ?
Al2 O1 C58 C13 84.9(7) . . . . ?
Al2 O4 C24 C82 126.7(5) . . . . ?
Al2 O4 C24 C96 -114.5(6) . . . . ?
Al2 O4 C24 C99 5.8(8) . . . . ?
Al2 O10 C14 C74 -62.5(19) . . . . ?
Al2 O10 C14 C98 57.1(15) . . . . ?
Al2 O10 C14 C51 179.4(8) . . . . ?
Al2 O7 C50 C27 -60.3(12) . . . . ?
Al2 O7 C50 C29 56.9(13) . . . . ?
Al2 O7 C50 C65 178.4(8) . . . . ?
Al2 O9 C85 C43 40(11) . . . . ?
Al2 O9 C85 C87 159(3) . . . . ?
Al2 O9 C85 C11 -93(5) . . . . ?
Al2 O5 C23 C89 44(7) . . . . ?
Al2 O5 C23 C45 -179(3) . . . . ?
Al2 O5 C23 C91 -73(6) . . . . ?
F4 C26 C46 O12 -47.7(17) . . . . ?
F4 C26 C46 C44 78.0(14) . . . . ?
F4 C26 C46 C54 -159.9(9) . . . . ?
F6 C22 C28 C76 -178.8(4) . . . . ?
F6 C22 C40 F18 -0.9(6) . . . . ?
F6 C22 C40 C7 178.8(4) . . . . ?
F14 C26 C46 O12 -167.9(11) . . . . ?
F14 C26 C46 C44 -42.2(15) . . . . ?
F14 C26 C46 C54 79.8(13) . . . . ?
F18 C40 C7 C63 178.5(5) . . . . ?
F22 C26 C46 O12 72.3(15) . . . . ?
F22 C26 C46 C44 -162.0(11) . . . . ?
F22 C26 C46 C54 -39.9(14) . . . . ?
F30 C44 C46 O12 -157.8(13) . . . . ?
F30 C44 C46 C26 75.8(18) . . . . ?
F30 C44 C46 C54 -47.2(17) . . . . ?
O1 Al2 O4 C24 163.3(6) . . . . ?
O1 Al2 O10 C14 77.3(12) . . . . ?
O1 Al2 O7 C50 49.3(9) . . . . ?
O1 Al2 O9 C85 -35(5) . . . . ?
O1 Al2 O5 C23 -76(5) . . . . ?
O1 C58 C92 F50 -39.2(5) . . . . ?
O1 C58 C92 F58 78.3(5) . . . . ?
O1 C58 C92 F70 -160.1(4) . . . . ?
O1 C58 C25 F60 76.0(5) . . . . ?
O1 C58 C25 F78 -164.5(4) . . . . ?
O1 C58 C25 F98 -45.7(6) . . . . ?
O1 C58 C13 F40 -46.1(6) . . . . ?
O1 C58 C13 F92 -164.3(4) . . . . ?
O1 C58 C13 F94 74.9(5) . . . . ?
O4 Al2 O1 C58 -22.0(6) . . . . ?
O4 Al2 O10 C14 -166.4(11) . . . . ?
O4 Al2 O7 C50 -74.0(9) . . . . ?
O4 Al2 O9 C85 101(5) . . . . ?
O4 Al2 O5 C23 174(5) . . . . ?
O4 C24 C82 F32 39.8(5) . . . . ?
O4 C24 C82 F62 -80.7(5) . . . . ?
O4 C24 C82 F66 159.3(4) . . . . ?
O4 C24 C96 F42 -74.4(5) . . . . ?
O4 C24 C96 F56 44.9(5) . . . . ?
O4 C24 C96 F68 163.5(4) . . . . ?
O4 C24 C99 F28 40.5(5) . . . . ?
O4 C24 C99 F48 -78.8(5) . . . . ?
O4 C24 C99 F54 159.3(4) . . . . ?
F36 C44 C46 O12 85.5(16) . . . . ?
F36 C44 C46 C26 -40.9(15) . . . . ?
F36 C44 C46 C54 -163.9(9) . . . . ?
O6 Al1 O8 C6 19.3(10) . . . . ?
O6 Al1 O12 C46 159.4(17) . . . . ?
O6 Al1 O13 C33 69.8(9) . . . . ?
O6 C12 C57 F84 -158.3(8) . . . . ?
O6 C12 C57 F90 -40.9(11) . . . . ?
O6 C12 C57 F124 81.7(9) . . . . ?
O6 C12 C15 F76 -164.7(14) . . . . ?
O6 C12 C15 F96 -37.1(13) . . . . ?
O6 C12 C15 F112 77.5(13) . . . . ?
O6 C12 C2 F80 -51.1(13) . . . . ?
O6 C12 C2 F106 -167.7(12) . . . . ?
O6 C12 C2 F126 71.1(11) . . . . ?
F46 C44 C46 O12 -33(2) . . . . ?
F46 C44 C46 C26 -159.3(11) . . . . ?
F46 C44 C46 C54 77.8(14) . . . . ?
O8 Al1 O6 C12 -164(2) . . . . ?
O8 Al1 O12 C46 -85.6(17) . . . . ?
O8 Al1 O13 C33 -55.8(6) . . . . ?
O8 Al1 O2 C33 96(2) . . . . ?
O8 Al1 O11 C47 36(7) . . . . ?
O8 Al1 O3 C12 -118(5) . . . . ?
O8 C6 C32 F24 -74.9(5) . . . . ?
O8 C6 C32 F26 165.0(4) . . . . ?
O8 C6 C32 F38 44.7(5) . . . . ?
O8 C6 C34 F8 -76.5(4) . . . . ?
O8 C6 C34 F12 163.2(3) . . . . ?
O8 C6 C34 F16 42.1(4) . . . . ?
O8 C6 C42 F1 162.1(3) . . . . ?
O8 C6 C42 F10 42.7(5) . . . . ?
O8 C6 C42 F34 -77.5(4) . . . . ?
O10 Al2 O1 C58 92.1(6) . . . . ?
O10 Al2 O4 C24 43.9(6) . . . . ?
O10 Al2 O7 C50 170.7(9) . . . . ?
O10 C14 C74 F44 49(2) . . . . ?
O10 C14 C74 F74 170.0(12) . . . . ?
O10 C14 C74 F108 -70.4(16) . . . . ?
O10 C14 C98 F72 161.2(10) . . . . ?
O10 C14 C98 F82 -78.4(13) . . . . ?
O10 C14 C98 F86 40.8(15) . . . . ?
O10 C14 C51 F88 -78.6(12) . . . . ?
O10 C14 C51 F118 39.6(14) . . . . ?
O10 C14 C51 F122 161.2(10) . . . . ?
O12 Al1 O6 C12 -50(2) . . . . ?
O12 Al1 O8 C6 -92.9(7) . . . . ?
O12 Al1 O13 C33 -172.1(6) . . . . ?
O12 C46 C54 F20 75.7(14) . . . . ?
O12 C46 C54 F52 -167.8(11) . . . . ?
O12 C46 C54 F64 -45.2(16) . . . . ?
O13 Al1 O6 C12 70(3) . . . . ?
O13 Al1 O8 C6 150.3(7) . . . . ?
O13 Al1 O12 C46 32.6(17) . . . . ?
O13 C33 C79 F69 -83.9(15) . . . . ?
O13 C33 C79 F35 165.3(14) . . . . ?
O13 C33 C79 F75 51.8(16) . . . . ?
O13 C33 C5 F71 -76(2) . . . . ?
O13 C33 C5 F37 163.0(16) . . . . ?
O13 C33 C81 F73 170.8(13) . . . . ?
O13 C33 C81 F77 -75.9(18) . . . . ?
O7 Al2 O1 C58 -150.5(6) . . . . ?
O7 Al2 O4 C24 -72.3(6) . . . . ?
O7 Al2 O10 C14 -42.5(12) . . . . ?
O7 C50 C27 F104 74.7(12) . . . . ?
O7 C50 C27 F114 -50.5(12) . . . . ?
O7 C50 C27 F116 -161.8(9) . . . . ?
O7 C50 C29 F100 -42.1(11) . . . . ?
O7 C50 C29 F102 76.1(13) . . . . ?
O7 C50 C29 F110 -160.5(8) . . . . ?
O7 C50 C65 F2 -49.9(10) . . . . ?
O7 C50 C65 F65 79.4(11) . . . . ?
O7 C50 C65 F67 -162.6(9) . . . . ?
C1 C4 C18 Fe2 -60.2(3) . . . . ?
C1 C4 C18 C8 0.1(4) . . . . ?
C1 C4 C18 C64 175.9(4) . . . . ?
C4 C1 C10 Fe2 60.6(3) . . . . ?
C4 C1 C10 C8 0.5(4) . . . . ?
C4 C1 C10 C52 -175.5(4) . . . . ?
C10 C1 C4 Fe2 -60.6(3) . . . . ?
C10 C1 C4 C18 -0.4(4) . . . . ?
C10 C1 C4 C48 175.7(4) . . . . ?
C10 C8 C18 Fe2 60.5(3) . . . . ?
C10 C8 C18 C4 0.3(4) . . . . ?
C10 C8 C18 C64 -175.5(4) . . . . ?
C16 C20 C38 Fe1 -59.5(3) . . . . ?
C16 C20 C38 C36 0.6(4) . . . . ?
C16 C20 C38 C72 175.2(4) . . . . ?
C16 C30 C36 Fe1 60.1(3) . . . . ?
C16 C30 C36 C38 -0.5(4) . . . . ?
C16 C30 C36 C62 -175.7(4) . . . . ?
C18 C8 C10 Fe2 -60.6(3) . . . . ?
C18 C8 C10 C1 -0.5(4) . . . . ?
C18 C8 C10 C52 175.6(4) . . . . ?
C20 C16 C30 Fe1 61.2(3) . . . . ?
C20 C16 C30 C36 0.9(4) . . . . ?
C20 C16 C30 C68 -174.7(4) . . . . ?
C22 C28 C76 C63 1.3(8) . . . . ?
C22 C40 C7 C63 -1.2(8) . . . . ?
C26 C46 C54 F20 -165.9(12) . . . . ?
C26 C46 C54 F52 -49.4(15) . . . . ?
C26 C46 C54 F64 73.2(14) . . . . ?
C26 C47 C95 F111 -166(4) . . . . ?
C26 C47 C95 F29 -36(7) . . . . ?
C26 C47 C95 F117 86(5) . . . . ?
C28 C22 C40 F18 -179.0(4) . . . . ?
C28 C22 C40 C7 0.7(7) . . . . ?
C28 C76 C63 C7 -1.9(9) . . . . ?
C30 C16 C20 Fe1 -60.8(3) . . . . ?
C30 C16 C20 C38 -0.9(4) . . . . ?
C30 C16 C20 C70 175.9(4) . . . . ?
C30 C36 C38 Fe1 60.5(3) . . . . ?
C30 C36 C38 C20 0.0(4) . . . . ?
C30 C36 C38 C72 -174.7(4) . . . . ?
C32 C6 C34 F8 45.6(4) . . . . ?
C32 C6 C34 F12 -74.7(4) . . . . ?
C32 C6 C34 F16 164.2(3) . . . . ?
C32 C6 C42 F1 42.7(4) . . . . ?
C32 C6 C42 F10 -76.8(4) . . . . ?
C32 C6 C42 F34 163.0(4) . . . . ?
C34 C6 C32 F24 162.2(4) . . . . ?
C34 C6 C32 F26 42.0(5) . . . . ?
C34 C6 C32 F38 -78.2(4) . . . . ?
C34 C6 C42 F1 -76.3(4) . . . . ?
C34 C6 C42 F10 164.3(3) . . . . ?
C34 C6 C42 F34 44.1(4) . . . . ?
C40 C22 C28 C76 -0.8(7) . . . . ?
C40 C7 C63 C76 1.7(9) . . . . ?
C42 C6 C32 F24 42.7(5) . . . . ?
C42 C6 C32 F26 -77.4(4) . . . . ?
C42 C6 C32 F38 162.3(4) . . . . ?
C42 C6 C34 F8 164.6(3) . . . . ?
C42 C6 C34 F12 44.3(5) . . . . ?
C42 C6 C34 F16 -76.8(4) . . . . ?
C44 C46 C54 F20 -40.4(14) . . . . ?
C44 C46 C54 F52 76.1(14) . . . . ?
C44 C46 C54 F64 -161.3(12) . . . . ?
C48 C4 C18 Fe2 123.8(4) . . . . ?
C48 C4 C18 C8 -175.9(4) . . . . ?
C48 C4 C18 C64 -0.1(6) . . . . ?
F63 C84 C94 C55 -178.9(14) . . . . ?
F63 C84 C61 F33 1(2) . . . . ?
F63 C84 C61 C31 178.1(16) . . . . ?
C56 C8 C10 Fe2 124.4(4) . . . . ?
C56 C8 C10 C1 -175.5(3) . . . . ?
C56 C8 C10 C52 0.6(6) . . . . ?
C56 C8 C18 Fe2 -124.5(4) . . . . ?
C56 C8 C18 C4 175.2(3) . . . . ?
C56 C8 C18 C64 -0.5(6) . . . . ?
C60 C1 C4 Fe2 123.3(4) . . . . ?
C60 C1 C4 C18 -176.5(4) . . . . ?
C60 C1 C4 C48 -0.4(6) . . . . ?
C60 C1 C10 Fe2 -123.3(4) . . . . ?
C60 C1 C10 C8 176.6(4) . . . . ?
C60 C1 C10 C52 0.6(6) . . . . ?
C62 C36 C38 Fe1 -124.3(4) . . . . ?
C62 C36 C38 C20 175.2(4) . . . . ?
C62 C36 C38 C72 0.6(6) . . . . ?
C66 C78 C53 F120 180(4) . . . . ?
C66 C78 C53 C90 -6(5) . . . . ?
C66 C80 C86 C90 9(8) . . . . ?
C68 C30 C36 Fe1 -124.3(4) . . . . ?
C68 C30 C36 C38 175.1(4) . . . . ?
C68 C30 C36 C62 -0.1(6) . . . . ?
C70 C20 C38 Fe1 123.6(4) . . . . ?
C70 C20 C38 C36 -176.2(4) . . . . ?
C70 C20 C38 C72 -1.6(6) . . . . ?
C74 C14 C98 F72 -79.5(11) . . . . ?
C74 C14 C98 F82 40.8(10) . . . . ?
C74 C14 C98 F86 160.1(9) . . . . ?
C74 C14 C51 F88 165.1(12) . . . . ?
C74 C14 C51 F118 -76.8(16) . . . . ?
C74 C14 C51 F122 44.8(17) . . . . ?
C78 C66 C80 C86 -8(8) . . . . ?
C80 C66 C78 C53 6(6) . . . . ?
C80 C66 C78 F17 -177(2) . . . . ?
C80 C86 C90 C53 -6(4) . . . . ?
C82 C24 C96 F42 44.5(5) . . . . ?
C82 C24 C96 F56 163.8(4) . . . . ?
C82 C24 C96 F68 -77.6(5) . . . . ?
C82 C24 C99 F28 -80.1(4) . . . . ?
C82 C24 C99 F48 160.6(4) . . . . ?
C82 C24 C99 F54 38.8(6) . . . . ?
C84 C94 C55 C59 0(2) . . . . ?
C84 C61 C31 C59 2(2) . . . . ?
C86 C90 C53 F120 177(2) . . . . ?
C86 C90 C53 C78 4(3) . . . . ?
C88 C16 C20 Fe1 124.6(4) . . . . ?
C88 C16 C20 C38 -175.5(4) . . . . ?
C88 C16 C20 C70 1.3(6) . . . . ?
C88 C16 C30 Fe1 -124.0(4) . . . . ?
C88 C16 C30 C36 175.6(4) . . . . ?
C88 C16 C30 C68 0.1(6) . . . . ?
F33 C61 C31 C59 178.9(11) . . . . ?
C92 C58 C25 F60 -44.8(6) . . . . ?
C92 C58 C25 F78 74.7(6) . . . . ?
C92 C58 C25 F98 -166.4(4) . . . . ?
C92 C58 C13 F40 75.8(6) . . . . ?
C92 C58 C13 F92 -42.4(5) . . . . ?
C92 C58 C13 F94 -163.2(4) . . . . ?
C94 C84 C61 F33 -179.4(16) . . . . ?
C94 C84 C61 C31 -2(3) . . . . ?
C94 C55 C59 C31 0.2(18) . . . . ?
C96 C24 C82 F32 -79.5(5) . . . . ?
C96 C24 C82 F62 160.0(4) . . . . ?
C96 C24 C82 F66 39.9(6) . . . . ?
C96 C24 C99 F28 161.3(4) . . . . ?
C96 C24 C99 F48 42.0(5) . . . . ?
C96 C24 C99 F54 -79.8(5) . . . . ?
C98 C14 C74 F44 -74.5(13) . . . . ?
C98 C14 C74 F74 46.5(13) . . . . ?
C98 C14 C74 F108 166.1(9) . . . . ?
C98 C14 C51 F88 46.2(12) . . . . ?
C98 C14 C51 F118 164.4(10) . . . . ?
C98 C14 C51 F122 -74.0(13) . . . . ?
C99 C24 C82 F32 161.9(4) . . . . ?
C99 C24 C82 F62 41.5(5) . . . . ?
C99 C24 C82 F66 -78.6(5) . . . . ?
C99 C24 C96 F42 163.6(4) . . . . ?
C99 C24 C96 F56 -77.2(5) . . . . ?
C99 C24 C96 F68 41.4(5) . . . . ?
C25 C58 C92 F50 79.5(5) . . . . ?
C25 C58 C92 F58 -163.0(4) . . . . ?
C25 C58 C92 F70 -41.4(6) . . . . ?
C25 C58 C13 F40 -164.9(5) . . . . ?
C25 C58 C13 F92 77.0(6) . . . . ?
C25 C58 C13 F94 -43.8(6) . . . . ?
C51 C14 C74 F44 165.3(13) . . . . ?
C51 C14 C74 F74 -73.7(17) . . . . ?
C51 C14 C74 F108 45.8(16) . . . . ?
C51 C14 C98 F72 40.5(13) . . . . ?
C51 C14 C98 F82 160.9(9) . . . . ?
C51 C14 C98 F86 -79.9(11) . . . . ?
C13 C58 C92 F50 -160.4(4) . . . . ?
C13 C58 C92 F58 -42.9(5) . . . . ?
C13 C58 C92 F70 78.7(5) . . . . ?
C13 C58 C25 F60 -164.0(5) . . . . ?
C13 C58 C25 F78 -44.5(6) . . . . ?
C13 C58 C25 F98 74.4(6) . . . . ?
C27 C50 C29 F100 77.2(10) . . . . ?
C27 C50 C29 F102 -164.5(11) . . . . ?
C27 C50 C29 F110 -41.1(11) . . . . ?
C27 C50 C65 F2 -170.1(9) . . . . ?
C27 C50 C65 F65 -40.9(12) . . . . ?
C27 C50 C65 F67 77.2(12) . . . . ?
C55 C59 C31 C61 -0.9(18) . . . . ?
C57 C12 C15 F76 -44.0(13) . . . . ?
C57 C12 C15 F96 83.6(9) . . . . ?
C57 C12 C15 F112 -161.7(8) . . . . ?
C57 C12 C2 F80 -163.5(10) . . . . ?
C57 C12 C2 F106 79.9(11) . . . . ?
C57 C12 C2 F126 -41.3(9) . . . . ?
C29 C50 C27 F104 -45.2(13) . . . . ?
C29 C50 C27 F114 -170.4(10) . . . . ?
C29 C50 C27 F116 78.4(11) . . . . ?
C29 C50 C65 F2 71.2(11) . . . . ?
C29 C50 C65 F65 -159.5(9) . . . . ?
C29 C50 C65 F67 -41.5(14) . . . . ?
C15 C12 C57 F84 74.7(9) . . . . ?
C15 C12 C57 F90 -167.8(9) . . . . ?
C15 C12 C57 F124 -45.3(9) . . . . ?
C15 C12 C2 F80 75.8(11) . . . . ?
C15 C12 C2 F106 -40.8(11) . . . . ?
C15 C12 C2 F126 -162.0(8) . . . . ?
C61 C84 C94 C55 1(3) . . . . ?
F17 C78 C53 F120 3(4) . . . . ?
F17 C78 C53 C90 177(2) . . . . ?
C2 C12 C57 F84 -46.2(9) . . . . ?
C2 C12 C57 F90 71.2(10) . . . . ?
C2 C12 C57 F124 -166.2(7) . . . . ?
C2 C12 C15 F76 74.7(13) . . . . ?
C2 C12 C15 F96 -157.7(7) . . . . ?
C2 C12 C15 F112 -43.1(10) . . . . ?
C65 C50 C27 F104 -166.6(9) . . . . ?
C65 C50 C27 F114 68.1(12) . . . . ?
C65 C50 C27 F116 -43.1(12) . . . . ?
C65 C50 C29 F100 -161.2(9) . . . . ?
C65 C50 C29 F102 -42.9(14) . . . . ?
C65 C50 C29 F110 80.5(11) . . . . ?
C67 C17 C69 C35 3(4) . . . . ?
C17 C67 C9 C71 -2(5) . . . . ?
C17 C69 C35 C71 2(3) . . . . ?
C17 C69 C35 F39 -178.2(16) . . . . ?
C69 C35 C71 C9 -6(3) . . . . ?
C69 C35 C71 F79 -179.8(19) . . . . ?
C35 C71 C9 C67 6(4) . . . . ?
C9 C67 C17 C69 -2(4) . . . . ?
F39 C35 C71 C9 174(2) . . . . ?
F39 C35 C71 F79 0(3) . . . . ?
F79 C71 C9 C67 -180(3) . . . . ?
F5 C73 C37 F81 4(2) . . . . ?
F5 C73 C37 C39 -178.3(16) . . . . ?
F5 C73 C75 C19 179.2(16) . . . . ?
C73 C37 C39 C77 2(3) . . . . ?
C73 C75 C19 C77 -4(4) . . . . ?
C37 C73 C75 C19 3(2) . . . . ?
F81 C37 C39 C77 180(3) . . . . ?
C75 C73 C37 F81 -179.7(15) . . . . ?
C75 C73 C37 C39 -2(2) . . . . ?
C75 C19 C77 C39 5(7) . . . . ?
C19 C77 C39 C37 -4(7) . . . . ?
C79 C33 C5 F71 35(2) . . . . ?
C79 C33 C5 F37 -86.0(18) . . . . ?
C79 C33 C81 F73 51.5(19) . . . . ?
C79 C33 C81 F77 164.9(15) . . . . ?
C5 C33 C79 F69 166.2(15) . . . . ?
C5 C33 C79 F35 55.4(17) . . . . ?
C5 C33 C79 F75 -58.1(17) . . . . ?
C5 C33 C81 F73 -73.6(19) . . . . ?
C5 C33 C81 F77 40(2) . . . . ?
C81 C33 C79 F69 37.8(18) . . . . ?
C81 C33 C79 F35 -73.1(18) . . . . ?
C81 C33 C79 F75 173.5(16) . . . . ?
C81 C33 C5 F71 165.1(18) . . . . ?
C81 C33 C5 F37 44(2) . . . . ?
C41 C33 C83 F21 51.2(12) . . . . ?
C41 C33 C83 F87 -69.2(13) . . . . ?
C41 C33 C83 F89 170.0(10) . . . . ?
C41 C33 C21 F85 -73.4(13) . . . . ?
C41 C33 C21 F43 43.8(15) . . . . ?
C41 C33 C21 F45 165.3(11) . . . . ?
C41 C33 O2 Al1 -96(2) . . . . ?
C83 C33 C41 F41 154.8(12) . . . . ?
C83 C33 C41 F83 34.7(18) . . . . ?
C83 C33 C41 F11 -78.4(14) . . . . ?
C83 C33 C21 F85 167.5(11) . . . . ?
C83 C33 C21 F43 -75.3(14) . . . . ?
C83 C33 C21 F45 46.2(13) . . . . ?
C83 C33 O2 Al1 40(3) . . . . ?
C21 C33 C41 F41 40.7(14) . . . . ?
C21 C33 C41 F83 -79.4(17) . . . . ?
C21 C33 C41 F11 167.5(12) . . . . ?
C21 C33 C83 F21 166.6(10) . . . . ?
C21 C33 C83 F87 46.2(13) . . . . ?
C21 C33 C83 F89 -74.6(11) . . . . ?
C21 C33 O2 Al1 154(2) . . . . ?
O2 Al1 O8 C6 124.3(9) . . . . ?
O2 Al1 O11 C47 150(7) . . . . ?
O2 Al1 O3 C12 140(5) . . . . ?
O2 C33 C41 F41 -61.1(15) . . . . ?
O2 C33 C41 F83 178.7(17) . . . . ?
O2 C33 C41 F11 65.6(15) . . . . ?
O2 C33 C83 F21 -83.4(15) . . . . ?
O2 C33 C83 F87 156.2(13) . . . . ?
O2 C33 C83 F89 35.4(16) . . . . ?
O2 C33 C21 F85 35.9(13) . . . . ?
O2 C33 C21 F43 153.1(14) . . . . ?
O2 C33 C21 F45 -85.4(13) . . . . ?
O9 Al2 O1 C58 118.1(8) . . . . ?
O9 Al2 O4 C24 23.6(9) . . . . ?
O9 Al2 O5 C23 52(5) . . . . ?
O9 C85 C43 F91 35(8) . . . . ?
O9 C85 C43 F93 150(6) . . . . ?
O9 C85 C43 F97 -73(9) . . . . ?
O9 C85 C87 F23 156(3) . . . . ?
O9 C85 C87 F47 -80(4) . . . . ?
O9 C85 C87 F95 50(4) . . . . ?
O9 C85 C11 F3 -70(8) . . . . ?
O9 C85 C11 F49 57(6) . . . . ?
O9 C85 C11 F99 168(4) . . . . ?
C43 C85 C87 F23 -75(5) . . . . ?
C43 C85 C87 F47 49(5) . . . . ?
C43 C85 C87 F95 179(4) . . . . ?
C43 C85 C11 F3 150(7) . . . . ?
C43 C85 C11 F49 -83(6) . . . . ?
C43 C85 C11 F99 28(7) . . . . ?
C87 C85 C43 F91 -79(4) . . . . ?
C87 C85 C43 F93 37(7) . . . . ?
C87 C85 C43 F97 173(4) . . . . ?
C87 C85 C11 F3 34(7) . . . . ?
C87 C85 C11 F49 161(3) . . . . ?
C87 C85 C11 F99 -88(4) . . . . ?
C11 C85 C43 F91 168(4) . . . . ?
C11 C85 C43 F93 -76(7) . . . . ?
C11 C85 C43 F97 60(6) . . . . ?
C11 C85 C87 F23 42(4) . . . . ?
C11 C85 C87 F47 166(3) . . . . ?
C11 C85 C87 F95 -64(4) . . . . ?
F25 C89 C23 C45 -53(4) . . . . ?
F25 C89 C23 C91 -159(3) . . . . ?
F25 C89 C23 O5 83(4) . . . . ?
F101 C45 C23 C89 -29(6) . . . . ?
F101 C45 C23 C91 82(4) . . . . ?
F101 C45 C23 O5 -165(4) . . . . ?
F51 C89 C23 C45 -156(4) . . . . ?
F51 C89 C23 C91 99(5) . . . . ?
F51 C89 C23 O5 -20(6) . . . . ?
F103 C89 C23 C45 51(6) . . . . ?
F103 C89 C23 C91 -55(6) . . . . ?
F103 C89 C23 O5 -173(4) . . . . ?
F13 C91 C23 C89 -42(4) . . . . ?
F13 C91 C23 C45 -161(3) . . . . ?
F13 C91 C23 O5 81(3) . . . . ?
F105 C91 C23 C89 59(5) . . . . ?
F105 C91 C23 C45 -60(4) . . . . ?
F105 C91 C23 O5 -178(4) . . . . ?
O5 Al2 O1 C58 -122.3(8) . . . . ?
O5 Al2 O4 C24 -87.9(8) . . . . ?
O5 Al2 O9 C85 -154(5) . . . . ?
F53 C45 C23 C89 93(4) . . . . ?
F53 C45 C23 C91 -156(3) . . . . ?
F53 C45 C23 O5 -43(4) . . . . ?
F107 C45 C23 C89 -162(4) . . . . ?
F107 C45 C23 C91 -51(4) . . . . ?
F107 C45 C23 O5 62(5) . . . . ?
F27 C91 C23 C89 -144(4) . . . . ?
F27 C91 C23 C45 97(5) . . . . ?
F27 C91 C23 O5 -21(5) . . . . ?
F109 C26 C47 O11 -28(7) . . . . ?
F109 C26 C47 C93 73(4) . . . . ?
F109 C26 C47 C95 -172(4) . . . . ?
F55 C26 C47 O11 -148(4) . . . . ?
F55 C26 C47 C93 -47(5) . . . . ?
F55 C26 C47 C95 68(6) . . . . ?
F7 C26 C47 O11 88(6) . . . . ?
F7 C26 C47 C93 -171(4) . . . . ?
F7 C26 C47 C95 -56(6) . . . . ?
F113 C93 C47 C26 83(5) . . . . ?
F113 C93 C47 O11 -168(5) . . . . ?
F113 C93 C47 C95 -28(7) . . . . ?
F57 C93 C47 C26 -48(6) . . . . ?
F57 C93 C47 O11 62(7) . . . . ?
F57 C93 C47 C95 -159(5) . . . . ?
F115 C93 C47 C26 -170(4) . . . . ?
F115 C93 C47 O11 -60(6) . . . . ?
F115 C93 C47 C95 80(6) . . . . ?
O11 Al1 O8 C6 -116.0(9) . . . . ?
O11 Al1 O2 C33 -31(3) . . . . ?
O11 Al1 O3 C12 27(5) . . . . ?
O11 C47 C95 F111 60(9) . . . . ?
O11 C47 C95 F29 -169(7) . . . . ?
O11 C47 C95 F117 -48(9) . . . . ?
C93 C47 C95 F111 -64(6) . . . . ?
C93 C47 C95 F29 67(7) . . . . ?
C93 C47 C95 F117 -172(4) . . . . ?
C3 C12 C97 F59 164.0(14) . . . . ?
C3 C12 C97 F15 46(2) . . . . ?
C3 C12 C97 F61 -78(2) . . . . ?
C3 C12 O3 Al1 142(5) . . . . ?
C97 C12 C3 F84 -93(3) . . . . ?
C97 C12 C3 F119 46(3) . . . . ?
C97 C12 C3 F121 166(2) . . . . ?
C97 C12 O3 Al1 20(6) . . . . ?
O3 Al1 O8 C6 26.8(16) . . . . ?
O3 Al1 O2 C33 -146(3) . . . . ?
O3 Al1 O11 C47 -108(7) . . . . ?
O3 C12 C3 F84 141(2) . . . . ?
O3 C12 C3 F119 -80(3) . . . . ?
O3 C12 C3 F121 41(3) . . . . ?
O3 C12 C97 F59 -69.4(17) . . . . ?
O3 C12 C97 F15 173(2) . . . . ?
O3 C12 C97 F61 48(2) . . . . ?
C41A C33 C83A F21A 65.3(15) . . . . ?
C41A C33 C83A F87A -53.1(18) . . . . ?
C41A C33 C83A F89A -172.7(14) . . . . ?
C41A C33 C21A F19 -166.2(13) . . . . ?
C41A C33 C21A F85A -47.0(19) . . . . ?
C41A C33 C21A F43A 60.4(19) . . . . ?
C83A C33 C41A F41A -168.3(10) . . . . ?
C83A C33 C41A F83A 70.1(18) . . . . ?
C83A C33 C41A F11A -45.3(17) . . . . ?
C83A C33 C21A F19 73.6(14) . . . . ?
C83A C33 C21A F85A -167.2(15) . . . . ?
C83A C33 C21A F43A -59.8(18) . . . . ?
C21A C33 C41A F41A 72.0(13) . . . . ?
C21A C33 C41A F83A -50(2) . . . . ?
C21A C33 C41A F11A -164.9(14) . . . . ?
C21A C33 C83A F21A -169.8(15) . . . . ?
C21A C33 C83A F87A 71.9(18) . . . . ?
C21A C33 C83A F89A -47.8(17) . . . . ?

