# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sd509_f1_abs
_database_code_depnum_ccdc_archive 'CCDC 2347421'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H44 Cr Fe P5'
_chemical_formula_sum            'C27 H44 Cr Fe P5'
_chemical_formula_weight         631.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.14730(10)
_cell_length_b                   13.60100(10)
_cell_length_c                   18.5936(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.4680(10)
_cell_angle_gamma                90
_cell_volume                     3010.62(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40575
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.7790
_cell_measurement_theta_min      3.2420
_shelx_estimated_absorpt_T_max   0.241
_shelx_estimated_absorpt_T_min   0.109
_exptl_absorpt_coefficient_mu    9.454
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -8 -1 0.1831
-1 -9 1 0.2032
3 -7 4 0.2116
-6 1 -5 0.1054
6 0 5 0.1623
-3 7 -4 0.2266
0 -7 7 0.2053
3 -8 -1 0.2077
4 1 -11 0.1146
-4 0 11 0.0850
-3 8 0 0.2169
5 -2 -10 0.1374
0 9 -1 0.2190
4 7 3 0.2156
5 0 7 0.1359
5 0 8 0.1286
2 6 8 0.1766
3 0 10 0.1109
-3 -1 -10 0.1297
2 0 11 0.0941
0 5 10 0.1346
-1 -1 -11 0.1306
0 0 12 0.0735
2 -9 -1 0.2034
-8 -1 1 0.0818

_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61137
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.178
_diffrn_reflns_theta_min         4.011
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  20.00   0.50    0.08    --    6.00 100.00-120.03   50
  2  ω     25.00  65.00   0.50    0.08    --   62.92 -95.00-150.00   80
  3  ω     33.00  62.00   0.50    0.08    --   62.92 -95.00 -90.00   58
  4  ω     40.00  68.00   0.50    0.36    --   75.56 -95.00-180.00   56
  5  ω     25.00  71.00   0.50    0.08    --   62.92 -95.00 -30.00   92
  6  ω     40.00  84.00   0.50    0.36    --   75.56 -95.00 -60.00   88
  7  ω     30.00  70.00   0.50    0.08    --   62.92 -95.00  30.00   80
  8  ω     39.00  81.00   0.50    0.08    --   73.03 -95.00 150.00   84
  9  ω     50.00  82.00   0.50    0.36    --   75.56 -95.00  90.00   64
 10  ω     38.00  84.00   0.50    0.36    --   75.56 -95.00  30.00   92
 11  ω     38.00  78.00   0.50    0.36    --   75.56 -95.00-150.00   80
 12  ω     18.00  43.00   0.50    0.08    --   22.00  90.00-127.17   50
 13  ω     74.00  99.00   0.50    0.08    --   70.00  76.00 -48.11   50
 14  ω     83.00 108.00   0.50    0.36    --   77.45  74.00 -72.13   50
 15  ω     60.00  85.00   0.50    0.08    --   54.00  73.00 -63.58   50
 16  ω     60.00  85.00   0.50    0.08    --   54.00  72.00 -74.01   50
 17  ω     68.00  95.00   0.50    0.08    --   62.00  72.00 -52.63   54
 18  ω     64.00  89.00   0.50    0.08    --   58.00  72.00 -52.82   50
 19  ω     60.00  85.00   0.50    0.08    --   54.00  73.00 -88.10   50
 20  ω     64.00  89.00   0.50    0.08    --   58.00  72.00 -97.68   50
 21  ω     68.00  93.00   0.50    0.08    --   62.00  72.00-106.29   50
 22  ω     65.00  90.00   0.50    0.08    --   58.00  71.00-133.63   50
 23  ω     75.00 100.00   0.50    0.08    --   70.00  74.00-148.37   50
 24  ω     65.00  90.00   0.50    0.08    --   58.00  71.00 -62.01   50
 25  ω     65.00  90.00   0.50    0.08    --   58.00  70.00 -89.90   50
 26  ω     69.00  94.00   0.50    0.08    --   62.00  70.00 -98.33   50
 27  ω     70.00  95.00   0.50    0.08    --   62.00  69.00 -87.06   50
 28  ω     70.00  95.00   0.50    0.08    --   62.00  69.00-128.21   50
 29  ω     65.00  90.00   0.50    0.08    --   58.00  70.00 -78.36   50
 30  ω     63.00  88.00   0.50    0.08    --   54.00  64.00-109.29   50
 31  ω     69.00  99.00   0.50    0.08    --   62.00  71.00 -20.24   60
 32  ω     98.00 123.00   0.50    0.36    --   77.45  43.00 -64.00   50
 33  ω     63.00  88.00   0.50    0.08    --   54.00  65.00 -13.08   50
 34  ω     63.00  88.00   0.50    0.08    --   54.00  71.00  27.02   50
 35  ω     65.00  93.00   0.50    0.08    --   73.03  25.00 175.00   56
 36  ω     56.00 110.00   0.50    0.08    --   62.92  25.00 175.00  108
 37  ω     82.00 108.00   0.50    0.36    --   75.56  25.00 175.00   52
 38  ω     43.00  95.00   0.50    0.36    --   75.56   0.00 150.00  104
 39  ω     32.00 108.00   0.50    0.08    --   62.92  15.00 120.00  152
 40  ω     26.00 100.00   0.50    0.08    --   62.92   0.00-120.00  148
 41  ω     41.00  66.00   0.50    0.08    --   38.00  77.00 -40.97   50
 42  ω     44.00  69.00   0.50    0.08    --   38.00  73.00 -74.86   50
 43  ω     43.00  68.00   0.50    0.08    --   38.00  75.00 -63.03   50
 44  ω     48.00  73.00   0.50    0.08    --   42.00  73.00 -32.21   50
 45  ω     32.00  57.00   0.50    0.08    --   26.00  73.00 -57.54   50
 46  ω     38.00  63.00   0.50    0.08    --   34.00  76.00-114.23   50
 47  ω     56.00  81.00   0.50    0.08    --   50.00  73.00-127.25   50
 48  ω     53.00  78.00   0.50    0.08    --   46.00  71.00-104.81   50
 49  ω     47.00  72.00   0.50    0.08    --   42.00  74.00 -95.68   50
 50  ω     53.00  78.00   0.50    0.08    --   46.00  71.00 -22.78   50
 51  ω     13.00  39.00   0.50    0.08    --    2.00  54.00-109.94   52
 52  ω    -90.00 -22.00   0.50    0.08    --  -63.82 125.00  60.00  136
 53  ω   -103.00 -55.00   0.50    0.36    --  -76.65 125.00-150.00   96
 54  ω    -79.00 -40.00   0.50    0.36    --  -76.65   0.00-150.00   78
 55  ω   -108.00 -82.00   0.50    0.36    --  -76.65   0.00-150.00   52
 56  ω   -106.00 -81.00   0.50    0.36    --  -78.07 -78.00 -44.24   50
 57  ω    -96.00 -70.00   0.50    0.08    --  -66.00 -75.00 -36.42   52
 58  ω   -101.00 -75.00   0.50    0.08    --  -70.00 -73.00 -56.48   52
 59  ω    -96.00 -70.00   0.50    0.08    --  -66.00 -75.00-118.55   52
 60  ω   -104.00 -79.00   0.50    0.08    --  -74.00 -75.00-139.51   50
 61  ω   -101.00 -76.00   0.50    0.08    --  -70.00 -74.00-135.41   50
 62  ω   -110.00 -79.00   0.50    0.08    --  -74.00 -73.00-103.94   62
 63  ω   -110.00 -85.00   0.50    0.36    --  -78.07 -73.00 -95.09   50
 64  ω   -100.00 -74.00   0.50    0.08    --  -66.00 -69.00 -79.90   52
 65  ω    -87.00 -61.00   0.50    0.08    --  -50.00 -69.00-132.15   52
 66  ω   -110.00 -80.00   0.50    0.08    --  -70.00 -64.00 -88.34   60
 67  ω   -107.00 -81.00   0.50    0.08    --  -70.00 -64.00 -95.23   52
 68  ω   -109.00 -83.00   0.50    0.08    --  -74.00 -64.00-101.16   52
 69  ω   -103.00 -78.00   0.50    0.08    --  -70.00 -65.00-110.08   50
 70  ω   -102.00 -76.00   0.50    0.08    --  -66.00 -61.00-153.24   52
 71  ω   -115.00 -89.00   0.50    0.08    --  -70.00 -46.00-156.45   52
 72  ω    -97.00 -71.00   0.50    0.08    --  -62.00 -62.00-103.36   52
 73  ω   -124.00 -91.00   0.50    0.36    --  -78.07 -39.00 -43.04   66
 74  ω   -120.00 -95.00   0.50    0.36    --  -76.65 -25.00  12.00   50
 75  ω   -117.00 -92.00   0.50    0.08    --  -73.46 -25.00  12.00   50
 76  ω   -108.00 -75.00   0.50    0.08    --  -63.82 -25.00  12.00   66
 77  ω   -109.00 -75.00   0.50    0.36    --  -76.65-125.00  90.00   68
 78  ω   -103.00 -78.00   0.50    0.36    --  -76.65-125.00 150.00   50
 79  ω   -117.00 -74.00   0.50    0.36    --  -76.65-125.00  60.00   86
 80  ω   -118.00 -91.00   0.50    0.36    --  -76.65-125.00 -60.00   54
 81  ω   -111.00 -86.00   0.50    0.36    --  -76.65-125.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5673
_reflns_number_total             5942
_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 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.92a 64-bit (release 29-05-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_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         0.621
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5942
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.026
_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)+(0.0632P)²+1.5010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C2(H2A,H2B,H2C),
 C17(H17A,H17B,H17C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C5(H5A,H5B,H5C),
 C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C3(H3A,H3B,H3C),
  C25(H25A,H25B,H25C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.21799(2) 0.25045(2) 0.41947(2) 0.00714(9) Uani 1 1 d . . . . .
Cr1 Cr 0.33887(2) 0.25218(2) 0.29270(2) 0.00526(9) Uani 1 1 d . . . . .
P1 P 0.14052(4) 0.23923(3) 0.29243(2) 0.01309(11) Uani 1 1 d . . . . .
P4 P 0.38018(3) 0.34103(3) 0.40831(2) 0.01456(11) Uani 1 1 d . . . . .
P5 P 0.22633(3) 0.37687(3) 0.33046(2) 0.01354(10) Uani 1 1 d . . . . .
P3 P 0.24794(4) 0.11834(3) 0.34064(2) 0.01367(10) Uani 1 1 d . . . . .
P2 P 0.39716(3) 0.18156(3) 0.41152(2) 0.01467(11) Uani 1 1 d . . . . .
C1 C 0.37827(12) 0.17073(11) 0.19983(8) 0.0080(3) Uani 1 1 d . . . . .
H1 H 0.354844 0.104605 0.190003 0.010 Uiso 1 1 calc R U . . .
C4 C 0.37829(12) 0.33737(11) 0.20177(8) 0.0079(3) Uani 1 1 d . . . . .
H4 H 0.355028 0.403776 0.193359 0.009 Uiso 1 1 calc R U . . .
C6 C 0.48272(12) 0.30677(11) 0.24707(8) 0.0077(3) Uani 1 1 d . . . . .
C8 C 0.48288(12) 0.19959(11) 0.24558(8) 0.0076(3) Uani 1 1 d . . . . .
C10 C 0.21452(15) 0.25556(10) 0.10785(9) 0.0121(4) Uani 1 1 d . . . . .
C12 C 0.31484(14) 0.25434(9) 0.17137(9) 0.0079(3) Uani 1 1 d . . . . .
C14 C 0.06759(13) 0.28687(13) 0.45141(8) 0.0133(3) Uani 1 1 d . . . . .
C16 C 0.08899(13) 0.18382(12) 0.46179(9) 0.0141(3) Uani 1 1 d . . . . .
C18 C 0.23678(15) 0.26794(14) 0.53301(9) 0.0157(3) Uani 1 1 d . . . . .
C20 C 0.15872(14) 0.33896(13) 0.49544(9) 0.0149(3) Uani 1 1 d . . . . .
C22 C 0.57391(12) 0.11958(11) 0.26431(9) 0.0110(3) Uani 1 1 d . . . . .
C24 C 0.57547(13) 0.38279(11) 0.27399(8) 0.0112(3) Uani 1 1 d . . . . .
C26 C 0.14667(14) 0.15987(13) 0.10338(10) 0.0182(4) Uani 1 1 d . . . . .
H26A H 0.196641 0.103724 0.101671 0.027 Uiso 1 1 calc R U . . .
H26B H 0.087665 0.160499 0.058972 0.027 Uiso 1 1 calc R U . . .
H26C H 0.112359 0.154265 0.146661 0.027 Uiso 1 1 calc R U . . .
C27 C 0.19401(14) 0.17210(13) 0.51174(8) 0.0155(3) Uani 1 1 d . . . . .
C7 C 0.63561(14) 0.37458(12) 0.35479(9) 0.0187(3) Uani 1 1 d . . . . .
H7A H 0.588638 0.404013 0.386238 0.028 Uiso 1 1 calc R U . . .
H7B H 0.707619 0.409358 0.361825 0.028 Uiso 1 1 calc R U . . .
H7C H 0.648884 0.305160 0.367770 0.028 Uiso 1 1 calc R U . . .
C15 C 0.13735(14) 0.34416(13) 0.11100(9) 0.0183(3) Uani 1 1 d . . . . .
H15A H 0.101565 0.337747 0.153580 0.027 Uiso 1 1 calc R U . . .
H15B H 0.079448 0.346516 0.066054 0.027 Uiso 1 1 calc R U . . .
H15C H 0.181782 0.404792 0.115370 0.027 Uiso 1 1 calc R U . . .
C2 C 0.52396(14) 0.02287(12) 0.28650(9) 0.0176(3) Uani 1 1 d . . . . .
H2A H 0.496149 0.032960 0.331944 0.026 Uiso 1 1 calc R U . . .
H2B H 0.582138 -0.028107 0.294314 0.026 Uiso 1 1 calc R U . . .
H2C H 0.461786 0.002163 0.247378 0.026 Uiso 1 1 calc R U . . .
C17 C 0.26419(18) 0.26429(16) 0.03817(10) 0.0284(5) Uani 1 1 d . . . . .
H17A H 0.307309 0.325448 0.039955 0.043 Uiso 1 1 calc R U . . .
H17B H 0.203178 0.264826 -0.005137 0.043 Uiso 1 1 calc R U . . .
H17C H 0.313718 0.208158 0.035308 0.043 Uiso 1 1 calc R U . . .
C9 C 0.61442(15) 0.10082(13) 0.19161(9) 0.0211(4) Uani 1 1 d . . . . .
H9A H 0.551008 0.078596 0.153953 0.032 Uiso 1 1 calc R U . . .
H9B H 0.672964 0.050168 0.199431 0.032 Uiso 1 1 calc R U . . .
H9C H 0.644915 0.161827 0.175435 0.032 Uiso 1 1 calc R U . . .
C19 C -0.03537(14) 0.33076(14) 0.40520(10) 0.0227(4) Uani 1 1 d . . . . .
H19A H -0.016417 0.394031 0.385559 0.034 Uiso 1 1 calc R U . . .
H19B H -0.092259 0.340866 0.435184 0.034 Uiso 1 1 calc R U . . .
H19C H -0.064986 0.286173 0.364549 0.034 Uiso 1 1 calc R U . . .
C5 C 0.66075(15) 0.37437(14) 0.22308(10) 0.0248(4) Uani 1 1 d . . . . .
H5A H 0.698863 0.310607 0.230686 0.037 Uiso 1 1 calc R U . . .
H5B H 0.716299 0.427262 0.234310 0.037 Uiso 1 1 calc R U . . .
H5C H 0.621351 0.379885 0.171865 0.037 Uiso 1 1 calc R U . . .
C21 C 0.67555(14) 0.14190(13) 0.32437(10) 0.0217(4) Uani 1 1 d . . . . .
H21A H 0.713952 0.200465 0.310974 0.033 Uiso 1 1 calc R U . . .
H21B H 0.727224 0.085821 0.330105 0.033 Uiso 1 1 calc R U . . .
H21C H 0.650944 0.153770 0.370714 0.033 Uiso 1 1 calc R U . . .
C11 C 0.52657(15) 0.48733(12) 0.26564(10) 0.0219(4) Uani 1 1 d . . . . .
H11A H 0.494871 0.500225 0.213802 0.033 Uiso 1 1 calc R U . . .
H11B H 0.586238 0.535029 0.283442 0.033 Uiso 1 1 calc R U . . .
H11C H 0.467426 0.493395 0.294345 0.033 Uiso 1 1 calc R U . . .
C23 C 0.34110(15) 0.29078(17) 0.58771(9) 0.0279(4) Uani 1 1 d . . . . .
H23A H 0.398998 0.242000 0.583797 0.042 Uiso 1 1 calc R U . . .
H23B H 0.324886 0.288877 0.637261 0.042 Uiso 1 1 calc R U . . .
H23C H 0.367968 0.356460 0.578026 0.042 Uiso 1 1 calc R U . . .
C3 C 0.24746(16) 0.07646(14) 0.53901(10) 0.0269(4) Uani 1 1 d . . . . .
H3A H 0.230845 0.027075 0.499971 0.040 Uiso 1 1 calc R U . . .
H3B H 0.217571 0.054455 0.581521 0.040 Uiso 1 1 calc R U . . .
H3C H 0.328952 0.085219 0.553375 0.040 Uiso 1 1 calc R U . . .
C25 C 0.16795(16) 0.44825(13) 0.50273(10) 0.0251(4) Uani 1 1 d . . . . .
H25A H 0.247298 0.467378 0.512016 0.038 Uiso 1 1 calc R U . . .
H25B H 0.134100 0.469872 0.543699 0.038 Uiso 1 1 calc R U . . .
H25C H 0.128494 0.479156 0.457246 0.038 Uiso 1 1 calc R U . . .
C13 C 0.01154(15) 0.10316(14) 0.42921(10) 0.0254(4) Uani 1 1 d . . . . .
H13A H -0.026546 0.121812 0.379576 0.038 Uiso 1 1 calc R U . . .
H13B H -0.044427 0.091952 0.459714 0.038 Uiso 1 1 calc R U . . .
H13C H 0.054753 0.042784 0.426968 0.038 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
Fe1 P1 2.3674(5) . ?
Fe1 P4 2.3675(5) . ?
Fe1 P5 2.4026(5) . ?
Fe1 P3 2.3919(4) . ?
Fe1 P2 2.4009(5) . ?
Fe1 C14 2.0898(15) . ?
Fe1 C16 2.0942(15) . ?
Fe1 C18 2.0913(17) . ?
Fe1 C20 2.0899(15) . ?
Fe1 C27 2.0887(15) . ?
Cr1 P1 2.4148(5) . ?
Cr1 P4 2.4297(5) . ?
Cr1 P5 2.3705(5) . ?
Cr1 P3 2.3917(5) . ?
Cr1 P2 2.3839(5) . ?
Cr1 C1 2.1834(15) . ?
Cr1 C4 2.1800(15) . ?
Cr1 C6 2.2168(15) . ?
Cr1 C8 2.2247(14) . ?
Cr1 C12 2.2167(17) . ?
P1 P5 2.1906(6) . ?
P1 P3 2.1782(6) . ?
P4 P5 2.1794(6) . ?
P4 P2 2.1784(6) . ?
P3 P2 2.1936(6) . ?
C1 H1 0.9500 . ?
C1 C8 1.436(2) . ?
C1 C12 1.416(2) . ?
C4 H4 0.9500 . ?
C4 C6 1.438(2) . ?
C4 C12 1.420(2) . ?
C6 C8 1.458(2) . ?
C6 C24 1.538(2) . ?
C8 C22 1.541(2) . ?
C10 C12 1.519(2) . ?
C10 C26 1.534(2) . ?
C10 C15 1.535(2) . ?
C10 C17 1.539(3) . ?
C14 C16 1.432(2) . ?
C14 C20 1.427(2) . ?
C14 C19 1.494(2) . ?
C16 C27 1.430(2) . ?
C16 C13 1.493(2) . ?
C18 C20 1.434(2) . ?
C18 C27 1.430(2) . ?
C18 C23 1.491(2) . ?
C20 C25 1.495(2) . ?
C22 C2 1.539(2) . ?
C22 C9 1.549(2) . ?
C22 C21 1.522(2) . ?
C24 C7 1.538(2) . ?
C24 C5 1.540(2) . ?
C24 C11 1.537(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C3 1.497(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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 Fe1 P4 96.820(17) . . ?
P1 Fe1 P5 54.669(15) . . ?
P1 Fe1 P3 54.472(15) . . ?
P1 Fe1 P2 95.671(17) . . ?
P4 Fe1 P5 54.367(15) . . ?
P4 Fe1 P3 96.119(17) . . ?
P4 Fe1 P2 54.360(16) . . ?
P3 Fe1 P5 94.772(18) . . ?
P3 Fe1 P2 54.475(15) . . ?
P2 Fe1 P5 94.243(16) . . ?
C14 Fe1 P1 95.87(5) . . ?
C14 Fe1 P4 133.73(5) . . ?
C14 Fe1 P5 100.66(5) . . ?
C14 Fe1 P3 126.89(5) . . ?
C14 Fe1 P2 164.67(5) . . ?
C14 Fe1 C16 40.02(7) . . ?
C14 Fe1 C18 67.19(6) . . ?
C14 Fe1 C20 39.94(6) . . ?
C16 Fe1 P1 99.69(5) . . ?
C16 Fe1 P4 162.93(5) . . ?
C16 Fe1 P5 134.88(5) . . ?
C16 Fe1 P3 96.98(5) . . ?
C16 Fe1 P2 127.55(5) . . ?
C18 Fe1 P1 163.03(5) . . ?
C18 Fe1 P4 95.94(5) . . ?
C18 Fe1 P5 127.07(5) . . ?
C18 Fe1 P3 134.80(5) . . ?
C18 Fe1 P2 100.85(5) . . ?
C18 Fe1 C16 67.02(7) . . ?
C20 Fe1 P1 126.12(5) . . ?
C20 Fe1 P4 99.44(5) . . ?
C20 Fe1 P5 96.93(5) . . ?
C20 Fe1 P3 164.10(5) . . ?
C20 Fe1 P2 134.81(5) . . ?
C20 Fe1 C16 67.12(6) . . ?
C20 Fe1 C18 40.12(7) . . ?
C27 Fe1 P1 133.95(5) . . ?
C27 Fe1 P4 126.29(5) . . ?
C27 Fe1 P5 164.32(5) . . ?
C27 Fe1 P3 100.55(5) . . ?
C27 Fe1 P2 97.33(5) . . ?
C27 Fe1 C14 67.35(6) . . ?
C27 Fe1 C16 39.98(6) . . ?
C27 Fe1 C18 40.00(7) . . ?
C27 Fe1 C20 67.39(7) . . ?
P1 Cr1 P4 93.938(16) . . ?
P5 Cr1 P1 54.476(15) . . ?
P5 Cr1 P4 53.986(15) . . ?
P5 Cr1 P3 95.619(18) . . ?
P5 Cr1 P2 95.525(17) . . ?
P3 Cr1 P1 53.894(15) . . ?
P3 Cr1 P4 94.489(16) . . ?
P2 Cr1 P1 94.873(17) . . ?
P2 Cr1 P4 53.804(17) . . ?
P2 Cr1 P3 54.688(15) . . ?
C1 Cr1 P1 109.68(4) . . ?
C1 Cr1 P4 155.90(4) . . ?
C1 Cr1 P5 145.82(4) . . ?
C1 Cr1 P3 95.66(4) . . ?
C1 Cr1 P2 117.20(4) . . ?
C1 Cr1 C6 63.50(5) . . ?
C1 Cr1 C8 38.02(5) . . ?
C1 Cr1 C12 37.53(5) . . ?
C4 Cr1 P1 114.21(4) . . ?
C4 Cr1 P4 112.54(4) . . ?
C4 Cr1 P5 94.48(4) . . ?
C4 Cr1 P3 151.95(4) . . ?
C4 Cr1 P2 149.58(4) . . ?
C4 Cr1 C1 62.60(7) . . ?
C4 Cr1 C6 38.16(5) . . ?
C4 Cr1 C8 63.53(6) . . ?
C4 Cr1 C12 37.66(5) . . ?
C6 Cr1 P1 152.34(4) . . ?
C6 Cr1 P4 97.59(4) . . ?
C6 Cr1 P5 114.75(4) . . ?
C6 Cr1 P3 148.78(4) . . ?
C6 Cr1 P2 112.22(4) . . ?
C6 Cr1 C8 38.33(6) . . ?
C8 Cr1 P1 146.94(4) . . ?
C8 Cr1 P4 117.91(4) . . ?
C8 Cr1 P5 153.08(4) . . ?
C8 Cr1 P3 111.08(4) . . ?
C8 Cr1 P2 97.09(4) . . ?
C12 Cr1 P1 93.98(5) . . ?
C12 Cr1 P4 148.87(4) . . ?
C12 Cr1 P5 108.96(4) . . ?
C12 Cr1 P3 114.35(4) . . ?
C12 Cr1 P2 154.59(4) . . ?
C12 Cr1 C6 63.92(6) . . ?
C12 Cr1 C8 63.78(6) . . ?
Fe1 P1 Cr1 78.151(16) . . ?
P5 P1 Fe1 63.482(16) . . ?
P5 P1 Cr1 61.730(16) . . ?
P3 P1 Fe1 63.336(16) . . ?
P3 P1 Cr1 62.510(16) . . ?
P3 P1 P5 107.73(2) . . ?
Fe1 P4 Cr1 77.856(15) . . ?
P5 P4 Fe1 63.637(16) . . ?
P5 P4 Cr1 61.619(16) . . ?
P2 P4 Fe1 63.601(15) . . ?
P2 P4 Cr1 62.022(14) . . ?
P2 P4 P5 107.75(2) . . ?
Cr1 P5 Fe1 78.334(15) . . ?
P1 P5 Fe1 61.849(16) . . ?
P1 P5 Cr1 63.793(16) . . ?
P4 P5 Fe1 61.996(16) . . ?
P4 P5 Cr1 64.395(16) . . ?
P4 P5 P1 108.27(2) . . ?
Cr1 P3 Fe1 78.133(15) . . ?
P1 P3 Fe1 62.192(17) . . ?
P1 P3 Cr1 63.596(17) . . ?
P1 P3 P2 107.89(2) . . ?
P2 P3 Fe1 62.972(16) . . ?
P2 P3 Cr1 62.475(16) . . ?
Cr1 P2 Fe1 78.109(15) . . ?
P4 P2 Fe1 62.038(14) . . ?
P4 P2 Cr1 64.174(15) . . ?
P4 P2 P3 108.15(2) . . ?
P3 P2 Fe1 62.553(15) . . ?
P3 P2 Cr1 62.837(16) . . ?
Cr1 C1 H1 121.9 . . ?
C8 C1 Cr1 72.55(8) . . ?
C8 C1 H1 124.7 . . ?
C12 C1 Cr1 72.51(9) . . ?
C12 C1 H1 124.7 . . ?
C12 C1 C8 110.70(14) . . ?
Cr1 C4 H4 121.9 . . ?
C6 C4 Cr1 72.31(8) . . ?
C6 C4 H4 124.8 . . ?
C12 C4 Cr1 72.57(9) . . ?
C12 C4 H4 124.8 . . ?
C12 C4 C6 110.42(13) . . ?
C4 C6 Cr1 69.53(8) . . ?
C4 C6 C8 106.42(11) . . ?
C4 C6 C24 120.01(13) . . ?
C8 C6 Cr1 71.13(7) . . ?
C8 C6 C24 132.44(12) . . ?
C24 C6 Cr1 133.07(10) . . ?
C1 C8 Cr1 69.43(8) . . ?
C1 C8 C6 106.27(12) . . ?
C1 C8 C22 116.84(13) . . ?
C6 C8 Cr1 70.54(7) . . ?
C6 C8 C22 134.86(12) . . ?
C22 C8 Cr1 136.31(10) . . ?
C12 C10 C26 111.84(12) . . ?
C12 C10 C15 112.36(13) . . ?
C12 C10 C17 105.50(15) . . ?
C26 C10 C15 110.03(15) . . ?
C26 C10 C17 108.44(14) . . ?
C15 C10 C17 108.44(14) . . ?
C1 C12 Cr1 69.96(9) . . ?
C1 C12 C4 106.15(15) . . ?
C1 C12 C10 126.30(12) . . ?
C4 C12 Cr1 69.77(9) . . ?
C4 C12 C10 126.08(13) . . ?
C10 C12 Cr1 135.59(12) . . ?
C16 C14 Fe1 70.16(8) . . ?
C16 C14 C19 125.28(16) . . ?
C20 C14 Fe1 70.04(8) . . ?
C20 C14 C16 108.02(13) . . ?
C20 C14 C19 126.64(17) . . ?
C19 C14 Fe1 127.63(11) . . ?
C14 C16 Fe1 69.82(8) . . ?
C14 C16 C13 125.58(16) . . ?
C27 C16 Fe1 69.80(9) . . ?
C27 C16 C14 108.14(14) . . ?
C27 C16 C13 126.20(16) . . ?
C13 C16 Fe1 128.59(11) . . ?
C20 C18 Fe1 69.89(9) . . ?
C20 C18 C23 125.57(18) . . ?
C27 C18 Fe1 69.90(9) . . ?
C27 C18 C20 108.10(15) . . ?
C27 C18 C23 126.25(17) . . ?
C23 C18 Fe1 128.28(12) . . ?
C14 C20 Fe1 70.03(9) . . ?
C14 C20 C18 107.90(15) . . ?
C14 C20 C25 125.53(16) . . ?
C18 C20 Fe1 70.00(9) . . ?
C18 C20 C25 126.53(16) . . ?
C25 C20 Fe1 127.18(11) . . ?
C8 C22 C9 104.91(12) . . ?
C2 C22 C8 111.15(12) . . ?
C2 C22 C9 107.69(13) . . ?
C21 C22 C8 117.78(13) . . ?
C21 C22 C2 106.22(13) . . ?
C21 C22 C9 108.73(13) . . ?
C6 C24 C7 116.36(13) . . ?
C6 C24 C5 106.79(12) . . ?
C7 C24 C5 110.36(13) . . ?
C11 C24 C6 110.23(13) . . ?
C11 C24 C7 105.35(13) . . ?
C11 C24 C5 107.48(14) . . ?
C10 C26 H26A 109.5 . . ?
C10 C26 H26B 109.5 . . ?
C10 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C27 Fe1 70.22(9) . . ?
C16 C27 C3 126.00(17) . . ?
C18 C27 Fe1 70.10(9) . . ?
C18 C27 C16 107.83(14) . . ?
C18 C27 C3 126.13(16) . . ?
C3 C27 Fe1 126.85(11) . . ?
C24 C7 H7A 109.5 . . ?
C24 C7 H7B 109.5 . . ?
C24 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C9 H9A 109.5 . . ?
C22 C9 H9B 109.5 . . ?
C22 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C11 H11A 109.5 . . ?
C24 C11 H11B 109.5 . . ?
C24 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C3 H3A 109.5 . . ?
C27 C3 H3B 109.5 . . ?
C27 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C13 H13A 109.5 . . ?
C16 C13 H13B 109.5 . . ?
C16 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C14 C16 C27 59.51(10) . . . . ?
Fe1 C14 C16 C13 -123.66(15) . . . . ?
Fe1 C14 C20 C18 -60.01(11) . . . . ?
Fe1 C14 C20 C25 122.05(16) . . . . ?
Fe1 C16 C27 C18 60.29(11) . . . . ?
Fe1 C16 C27 C3 -121.77(16) . . . . ?
Fe1 C18 C20 C14 60.03(10) . . . . ?
Fe1 C18 C20 C25 -122.06(16) . . . . ?
Fe1 C18 C27 C16 -60.36(11) . . . . ?
Fe1 C18 C27 C3 121.69(16) . . . . ?
Cr1 C1 C8 C6 -61.31(8) . . . . ?
Cr1 C1 C8 C22 132.51(12) . . . . ?
Cr1 C1 C12 C4 60.74(11) . . . . ?
Cr1 C1 C12 C10 -132.50(17) . . . . ?
Cr1 C4 C6 C8 61.98(8) . . . . ?
Cr1 C4 C6 C24 -128.77(13) . . . . ?
Cr1 C4 C12 C1 -60.86(11) . . . . ?
Cr1 C4 C12 C10 132.33(17) . . . . ?
Cr1 C6 C8 C1 60.58(9) . . . . ?
Cr1 C6 C8 C22 -136.91(16) . . . . ?
Cr1 C6 C24 C7 47.3(2) . . . . ?
Cr1 C6 C24 C5 171.02(12) . . . . ?
Cr1 C6 C24 C11 -72.53(18) . . . . ?
Cr1 C8 C22 C2 42.6(2) . . . . ?
Cr1 C8 C22 C9 158.68(13) . . . . ?
Cr1 C8 C22 C21 -80.27(19) . . . . ?
C1 C8 C22 C2 -45.12(18) . . . . ?
C1 C8 C22 C9 70.99(16) . . . . ?
C1 C8 C22 C21 -167.96(14) . . . . ?
C4 C6 C8 Cr1 -60.93(9) . . . . ?
C4 C6 C8 C1 -0.35(12) . . . . ?
C4 C6 C8 C22 162.16(16) . . . . ?
C4 C6 C24 C7 136.56(15) . . . . ?
C4 C6 C24 C5 -99.72(16) . . . . ?
C4 C6 C24 C11 16.74(19) . . . . ?
C6 C4 C12 Cr1 62.82(10) . . . . ?
C6 C4 C12 C1 1.95(19) . . . . ?
C6 C4 C12 C10 -164.85(15) . . . . ?
C6 C8 C22 C2 153.75(14) . . . . ?
C6 C8 C22 C9 -90.14(18) . . . . ?
C6 C8 C22 C21 30.9(2) . . . . ?
C8 C1 C12 Cr1 -62.92(10) . . . . ?
C8 C1 C12 C4 -2.19(19) . . . . ?
C8 C1 C12 C10 164.58(15) . . . . ?
C8 C6 C24 C7 -57.5(2) . . . . ?
C8 C6 C24 C5 66.26(19) . . . . ?
C8 C6 C24 C11 -177.29(13) . . . . ?
C12 C1 C8 Cr1 62.90(11) . . . . ?
C12 C1 C8 C6 1.59(16) . . . . ?
C12 C1 C8 C22 -164.59(13) . . . . ?
C12 C4 C6 Cr1 -62.98(11) . . . . ?
C12 C4 C6 C8 -1.00(16) . . . . ?
C12 C4 C6 C24 168.25(13) . . . . ?
C14 C16 C27 Fe1 -59.52(10) . . . . ?
C14 C16 C27 C18 0.77(17) . . . . ?
C14 C16 C27 C3 178.71(14) . . . . ?
C16 C14 C20 Fe1 60.14(10) . . . . ?
C16 C14 C20 C18 0.13(16) . . . . ?
C16 C14 C20 C25 -177.81(14) . . . . ?
C20 C14 C16 Fe1 -60.06(10) . . . . ?
C20 C14 C16 C27 -0.56(15) . . . . ?
C20 C14 C16 C13 176.28(15) . . . . ?
C20 C18 C27 Fe1 59.68(11) . . . . ?
C20 C18 C27 C16 -0.68(18) . . . . ?
C20 C18 C27 C3 -178.63(14) . . . . ?
C24 C6 C8 Cr1 131.71(15) . . . . ?
C24 C6 C8 C1 -167.71(15) . . . . ?
C24 C6 C8 C22 -5.2(2) . . . . ?
C26 C10 C12 Cr1 -66.27(18) . . . . ?
C26 C10 C12 C1 31.9(2) . . . . ?
C26 C10 C12 C4 -163.87(16) . . . . ?
C27 C18 C20 Fe1 -59.69(11) . . . . ?
C27 C18 C20 C14 0.34(18) . . . . ?
C27 C18 C20 C25 178.26(14) . . . . ?
C15 C10 C12 Cr1 58.06(19) . . . . ?
C15 C10 C12 C1 156.24(16) . . . . ?
C15 C10 C12 C4 -39.5(2) . . . . ?
C17 C10 C12 Cr1 176.03(12) . . . . ?
C17 C10 C12 C1 -85.79(19) . . . . ?
C17 C10 C12 C4 78.4(2) . . . . ?
C19 C14 C16 Fe1 122.68(15) . . . . ?
C19 C14 C16 C27 -177.82(14) . . . . ?
C19 C14 C16 C13 -1.0(2) . . . . ?
C19 C14 C20 Fe1 -122.65(15) . . . . ?
C19 C14 C20 C18 177.35(15) . . . . ?
C19 C14 C20 C25 -0.6(3) . . . . ?
C23 C18 C20 Fe1 123.32(17) . . . . ?
C23 C18 C20 C14 -176.65(15) . . . . ?
C23 C18 C20 C25 1.3(3) . . . . ?
C23 C18 C27 Fe1 -123.35(17) . . . . ?
C23 C18 C27 C16 176.29(15) . . . . ?
C23 C18 C27 C3 -1.7(3) . . . . ?
C13 C16 C27 Fe1 123.67(16) . . . . ?
C13 C16 C27 C18 -176.04(15) . . . . ?
C13 C16 C27 C3 1.9(3) . . . . ?

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

data_abs_gaus_erroroff
_database_code_depnum_ccdc_archive 'CCDC 2347423'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_audit_creation_date             2023-09-15
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H44 Fe Mn P5'
_chemical_formula_sum            'C27 H44 Fe Mn P5'
_chemical_formula_weight         634.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         (C17H29C10H15FeP5Mn)2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.14780(10)
_cell_length_b                   13.55300(10)
_cell_length_c                   18.5913(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.6500(10)
_cell_angle_gamma                90
_cell_volume                     2997.80(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28267
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.0310
_cell_measurement_theta_min      3.9580
_shelx_estimated_absorpt_T_max   0.382
_shelx_estimated_absorpt_T_min   0.182
_exptl_absorpt_coefficient_mu    9.935
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.83a (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            'brownish green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 0 3 0.1139
-3 -8 2 0.1045
4 -8 -1 0.1282
7 3 -3 0.0987
-2 0 12 0.0424
-5 4 -6 0.0949
0 2 -12 0.0769
4 -1 -11 0.0775
2 -2 11 0.0405
7 3 1 0.0890
-2 -8 -5 0.1071
2 2 11 0.0453
-2 4 11 0.0607
6 3 -7 0.0924
-4 7 -3 0.0988
1 4 -11 0.0808
-3 5 -8 0.0780
-4 -1 -9 0.0927
2 -4 -10 0.0988

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.8576 0.3857 3.2558 0.3240 0.1809 0.9286
-2.5964 -8.2889 1.5649 0.8751 0.4765 -0.0845
4.0228 -7.5668 -1.2386 0.5066 0.2723 -0.8180
7.2806 3.2989 -3.2292 -0.6338 -0.3487 -0.6904
-1.8703 -0.3800 12.0484 -0.2762 0.9305 0.2406
-5.3776 3.5544 -5.5403 0.1885 -0.6213 0.7606
-0.3419 1.5180 -11.5242 0.2852 -0.9561 0.0675
4.3681 -1.0852 -11.0816 0.2279 -0.7738 -0.5911
1.5403 -2.0803 10.7723 -0.2786 0.9316 -0.2336
7.2105 2.5708 1.0786 -0.7135 0.0146 -0.7005
-2.0330 -7.5641 -4.5850 0.9902 -0.0249 -0.1377
1.5674 1.8580 10.8263 -0.6496 0.7585 -0.0525
-2.3757 3.5453 10.9489 -0.5731 0.6659 0.4777
6.4516 3.0228 -7.4431 -0.4095 -0.6655 -0.6240
-3.5294 7.2322 -3.0678 -0.3535 -0.5848 0.7301
0.6816 3.8849 -10.7652 -0.0243 -0.9977 0.0638
-2.9778 5.0278 -7.6887 -0.0183 -0.8369 0.5470
-3.9367 -1.4091 -8.8464 0.6811 -0.6422 0.3518
2.4990 -4.3090 -10.3727 0.6166 -0.5864 -0.5253

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59246
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.220
_diffrn_reflns_theta_min         4.007
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     71.00 122.00   0.50    0.10    --   79.50  22.00-148.86  102
  2  ω     66.00  94.00   0.50    0.10    --   78.00  23.00-106.93   56
  3  ω     90.00 116.00   0.50    0.10    --   79.50  21.00 -88.74   52
  4  ω     65.00 104.00   0.50    0.10    --   79.50  22.00  43.22   78
  5  ω     92.00 124.00   0.50    0.10    --   79.50  44.00  49.08   64
  6  ω     91.00 117.00   0.50    0.10    --   79.50  16.00 151.38   52
  7  ω     72.00 120.00   0.50    0.10    --   78.00  23.00 174.60   96
  8  ω     52.00  78.00   0.50    0.10    --   79.50  16.00 151.38   52
  9  ω     49.00  90.00   0.50    0.10    --   79.50   4.00 176.36   82
 10  ω     38.00  91.00   0.50    0.10    --   62.52  15.00 150.00  106
 11  ω     46.00 104.00   0.50    0.10    --   79.50   4.00  36.56  116
 12  ω     52.00  88.00   0.50    0.10    --   62.52   0.00 -90.00   72
 13  ω     53.00  81.00   0.50    0.10    --   79.50 -87.00  77.70   56
 14  ω     82.00 110.00   0.50    0.10    --   79.50-128.00 121.45   56
 15  ω     46.00  72.00   0.50    0.10    --   79.50-128.00 121.45   52
 16  ω     63.00 109.00   0.50    0.10    --   79.50-126.00  77.29   92
 17  ω     46.00  72.00   0.50    0.10    --   79.50-126.00 -46.89   52
 18  ω     45.00 121.00   0.50    0.10    --   79.50-166.00 -57.56  152
 19  ω     84.00 109.00   0.50    0.10    --   79.50-126.00 -46.89   50
 20  ω     84.00 111.00   0.50    0.10    --   79.50-130.00-162.07   54
 21  ω     52.00  78.00   0.50    0.10    --   75.28-125.00-150.00   52
 22  ω     36.00  62.00   0.50    0.10    --   79.50-130.00-162.07   52
 23  ω     41.00  90.00   0.50    0.10    --   75.28-125.00  30.00   98
 24  ω     35.00  84.00   0.50    0.10    --   75.56-125.00  60.00   98
 25  ω     33.00  58.00   0.50    0.10    --   75.28-125.00  90.00   50
 26  ω     42.00  68.00   0.50    0.10    --   79.50-124.00  79.54   52
 27  ω     73.00  98.00   0.50    0.10    --   75.28-125.00 150.00   50
 28  ω     40.00  81.00   0.50    0.10    --   79.50-123.00  -1.19   82
 29  ω     83.00 108.00   0.50    0.10    --   79.50-124.00  -2.51   50
 30  ω     54.00  95.00   0.50    0.10    --   79.50-120.00 -17.47   82
 31  ω     36.00  98.00   0.50    0.10    --   79.50-124.00 -79.53  124
 32  ω     59.00  85.00   0.50    0.10    --   79.50-116.00 -95.77   52
 33  ω     29.00  54.00   0.50    0.10    --   62.52 -95.00-180.00   50
 34  ω     25.00  70.00   0.50    0.10    --   62.52 -95.00-120.00   90
 35  ω     39.00  68.00   0.50    0.10    --   75.56 -95.00 -90.00   58
 36  ω     69.00  94.00   0.50    0.10    --   79.50-104.00 -26.82   50
 37  ω     40.00  70.00   0.50    0.10    --   75.56 -95.00  30.00   60
 38  ω     33.00  69.00   0.50    0.10    --   62.52 -95.00  90.00   72
 39  ω     57.00  83.00   0.50    0.10    --   79.50-114.00 163.50   52
 40  ω     37.00  69.00   0.50    0.10    --   75.28 -95.00 120.00   64
 41  ω     41.00  66.00   0.50    0.10    --   75.56 -95.00  60.00   50
 42  ω     39.00  65.00   0.50    0.10    --   75.56 -95.00-150.00   52
 43  ω     42.00 110.00   0.50    0.10    --   79.50  -1.00 -51.68  136
 44  ω     38.00  63.00   0.50    0.10    --   79.50 -54.00 -51.05   50
 45  ω     44.00 100.00   0.50    0.10    --   79.50  -2.00-111.68  112
 46  ω     89.00 115.00   0.50    0.10    --   79.50 157.00-172.04   52
 47  ω    -78.00 -51.00   0.50    0.10    --  -75.50 131.00 -63.53   54
 48  ω    -99.00 -68.00   0.50    0.10    --  -70.22 125.00   0.00   62
 49  ω    -69.00 -26.00   0.50    0.10    --  -70.22 125.00 -60.00   86
 50  ω    -51.00 -26.00   0.50    0.10    --  -70.22 125.00   0.00   50
 51  ω    -67.00 -39.00   0.50    0.10    --  -75.50 123.00   7.51   56
 52  ω   -103.00 -74.00   0.50    0.10    --  -75.50 123.00   7.51   58
 53  ω    -66.00 -41.00   0.50    0.10    --  -75.50  64.00  72.62   50
 54  ω    -69.00 -33.00   0.50    0.10    --  -70.22   0.00-120.00   72
 55  ω   -108.00 -38.00   0.50    0.10    --  -70.22   0.00-180.00  140
 56  ω   -103.00 -78.00   0.50    0.10    --  -75.50 -80.00  14.50   50
 57  ω   -107.00 -81.00   0.50    0.10    --  -75.50 -74.00  21.22   52
 58  ω   -111.00 -85.00   0.50    0.10    --  -75.50 -66.00  22.56   52
 59  ω    -98.00 -73.00   0.50    0.10    --  -70.00 -79.00  47.90   50
 60  ω   -105.00 -79.00   0.50    0.10    --  -75.50 -76.00  41.70   52
 61  ω   -116.00 -90.00   0.50    0.10    --  -75.50 -46.00  96.91   52
 62  ω    -97.00 -39.00   0.50    0.10    --  -70.22 -15.00 120.00  116
 63  ω    -98.00 -42.00   0.50    0.10    --  -63.96 -15.00-120.00  112
 64  ω   -119.00 -94.00   0.50    0.10    --  -75.50-129.00-172.52   50
 65  ω   -109.00 -84.00   0.50    0.10    --  -75.50 -83.00  17.65   50
 66  ω   -108.00 -82.00   0.50    0.10    --  -75.50 -83.00  28.24   52
 67  ω   -105.00 -80.00   0.50    0.10    --  -75.50 -83.00  40.83   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0604129000
_diffrn_orient_matrix_UB_12      -0.0933034000
_diffrn_orient_matrix_UB_13      -0.0352415000
_diffrn_orient_matrix_UB_21      0.0065967000
_diffrn_orient_matrix_UB_22      -0.0450502000
_diffrn_orient_matrix_UB_23      0.0768348000
_diffrn_orient_matrix_UB_31      -0.1143577000
_diffrn_orient_matrix_UB_32      0.0467101000
_diffrn_orient_matrix_UB_33      0.0036870000
_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                5702
_reflns_number_total             6140
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0345
_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)+(0.0595P)²+1.2635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A)
1.b Idealised Me refined as rotating group:
 C00I(H00B,H00C,H00D), C00K(H00E,H00F,H00G), C00L(H00H,H00I,H00J), C00N(H00K,
 H00L,H00M), C00O(H00N,H00O,H00P), C00P(H00Q,H00R,H00S), C00Q(H00T,H00U,H00V),
 C00S(H00W,H00X,H00Y), C00T(H00Z,H,HA), C00U(H00,HB,HC), C00V(H1,HD,HE),
 C00W(H2,HF,HG), C00X(H3,HH,HI), C00Y(H4,HJ,HK)
;
_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
Mn01 Mn 0.34169(2) 0.74742(2) 0.28865(2) 0.01497(9) Uani 1 1 d . . . . .
Fe02 Fe 0.21670(2) 0.74963(2) 0.42000(2) 0.01662(9) Uani 1 1 d . . . . .
P003 P 0.25003(4) 0.87964(3) 0.33761(3) 0.02185(11) Uani 1 1 d . . . . .
P004 P 0.14332(4) 0.75979(3) 0.29170(3) 0.02153(12) Uani 1 1 d . . . . .
P005 P 0.37970(4) 0.66043(4) 0.40601(3) 0.02262(12) Uani 1 1 d . . . . .
P006 P 0.39660(4) 0.81794(4) 0.40817(3) 0.02284(12) Uani 1 1 d . . . . .
P007 P 0.22954(4) 0.62431(4) 0.32810(3) 0.02183(12) Uani 1 1 d . . . . .
C008 C 0.37814(14) 0.66179(13) 0.20115(9) 0.0171(3) Uani 1 1 d . . . . .
H008 H 0.355066 0.595108 0.192596 0.021 Uiso 1 1 calc R U . . .
C009 C 0.31406(16) 0.74515(11) 0.17047(11) 0.0171(4) Uani 1 1 d . . . . .
C00A C 0.37815(14) 0.82879(13) 0.19906(9) 0.0170(3) Uani 1 1 d . . . . .
H00A H 0.354984 0.895200 0.189130 0.020 Uiso 1 1 calc R U . . .
C00B C 0.48219(14) 0.69229(13) 0.24667(9) 0.0170(3) Uani 1 1 d . . . . .
C00C C 0.48257(14) 0.79989(13) 0.24494(9) 0.0169(3) Uani 1 1 d . . . . .
C00D C 0.23555(17) 0.73128(15) 0.53345(11) 0.0238(4) Uani 1 1 d . . . . .
C00E C 0.21342(17) 0.74376(13) 0.10707(11) 0.0213(4) Uani 1 1 d . . . . .
C00F C 0.06603(15) 0.71409(15) 0.45115(10) 0.0217(4) Uani 1 1 d . . . . .
C00G C 0.08854(16) 0.81714(14) 0.46208(10) 0.0224(4) Uani 1 1 d . . . . .
C00H C 0.15701(15) 0.66048(14) 0.49531(10) 0.0223(4) Uani 1 1 d . . . . .
C00I C 0.52422(16) 0.97728(14) 0.28546(11) 0.0245(4) Uani 1 1 d . . . . .
H00B H 0.460805 0.997425 0.246825 0.037 Uiso 1 1 calc R U . . .
H00C H 0.582171 1.028647 0.292152 0.037 Uiso 1 1 calc R U . . .
H00D H 0.498216 0.967682 0.331551 0.037 Uiso 1 1 calc R U . . .
C00J C 0.19347(16) 0.82772(15) 0.51222(10) 0.0235(4) Uani 1 1 d . . . . .
C00K C 0.14594(16) 0.83965(15) 0.10233(11) 0.0256(4) Uani 1 1 d . . . . .
H00E H 0.113598 0.846542 0.146277 0.038 Uiso 1 1 calc R U . . .
H00F H 0.085393 0.838097 0.058615 0.038 Uiso 1 1 calc R U . . .
H00G H 0.195588 0.895749 0.099045 0.038 Uiso 1 1 calc R U . . .
C00L C 0.61384(17) 0.89847(15) 0.19040(11) 0.0280(4) Uani 1 1 d . . . . .
H00H H 0.644785 0.837273 0.174586 0.042 Uiso 1 1 calc R U . . .
H00I H 0.672017 0.949662 0.198010 0.042 Uiso 1 1 calc R U . . .
H00J H 0.550140 0.920146 0.152545 0.042 Uiso 1 1 calc R U . . .
C00M C 0.57364(15) 0.88004(14) 0.26323(10) 0.0200(4) Uani 1 1 d . . . . .
C00N C -0.03655(16) 0.67033(16) 0.40411(11) 0.0290(4) Uani 1 1 d . . . . .
H00K H -0.064539 0.714516 0.362734 0.044 Uiso 1 1 calc R U . . .
H00L H -0.094662 0.661597 0.433256 0.044 Uiso 1 1 calc R U . . .
H00M H -0.017777 0.606160 0.385473 0.044 Uiso 1 1 calc R U . . .
C00O C 0.65971(17) 0.62357(16) 0.22262(11) 0.0304(4) Uani 1 1 d . . . . .
H00N H 0.619849 0.617917 0.171411 0.046 Uiso 1 1 calc R U . . .
H00O H 0.715005 0.570258 0.233911 0.046 Uiso 1 1 calc R U . . .
H00P H 0.698259 0.687395 0.229990 0.046 Uiso 1 1 calc R U . . .
C00P C 0.63519(16) 0.62450(15) 0.35463(10) 0.0255(4) Uani 1 1 d . . . . .
H00Q H 0.651280 0.694047 0.366875 0.038 Uiso 1 1 calc R U . . .
H00R H 0.705787 0.587331 0.362198 0.038 Uiso 1 1 calc R U . . .
H00S H 0.587071 0.597607 0.386306 0.038 Uiso 1 1 calc R U . . .
C00Q C 0.34095(17) 0.70762(19) 0.58766(11) 0.0337(5) Uani 1 1 d . . . . .
H00T H 0.367215 0.641689 0.577498 0.051 Uiso 1 1 calc R U . . .
H00U H 0.325815 0.709265 0.637464 0.051 Uiso 1 1 calc R U . . .
H00V H 0.398893 0.756419 0.583538 0.051 Uiso 1 1 calc R U . . .
C00R C 0.57468(15) 0.61592(14) 0.27386(10) 0.0199(4) Uani 1 1 d . . . . .
C00S C 0.01178(17) 0.89857(15) 0.42904(12) 0.0307(4) Uani 1 1 d . . . . .
H00W H 0.055978 0.958047 0.424920 0.046 Uiso 1 1 calc R U . . .
H00X H -0.042258 0.912339 0.460407 0.046 Uiso 1 1 calc R U . . .
H00Y H -0.028704 0.878735 0.380132 0.046 Uiso 1 1 calc R U . . .
C00T C 0.13646(17) 0.65507(15) 0.10989(11) 0.0268(4) Uani 1 1 d . . . . .
H00Z H 0.180271 0.594059 0.111920 0.040 Uiso 1 1 calc R U . . .
H H 0.076428 0.654598 0.065879 0.040 Uiso 1 1 calc R U . . .
HA H 0.103389 0.659766 0.153685 0.040 Uiso 1 1 calc R U . . .
C00U C 0.52548(17) 0.51096(14) 0.26579(11) 0.0284(4) Uani 1 1 d . . . . .
H00 H 0.465772 0.505444 0.294004 0.043 Uiso 1 1 calc R U . . .
HB H 0.584922 0.463115 0.284359 0.043 Uiso 1 1 calc R U . . .
HC H 0.494404 0.497470 0.213876 0.043 Uiso 1 1 calc R U . . .
C00V C 0.2627(2) 0.73513(17) 0.03717(12) 0.0341(5) Uani 1 1 d . . . . .
H1 H 0.310735 0.792301 0.033700 0.051 Uiso 1 1 calc R U . . .
HD H 0.201325 0.733051 -0.006067 0.051 Uiso 1 1 calc R U . . .
HE H 0.307306 0.674563 0.039409 0.051 Uiso 1 1 calc R U . . .
C00W C 0.16589(18) 0.55083(15) 0.50162(12) 0.0310(4) Uani 1 1 d . . . . .
H2 H 0.127126 0.520589 0.455551 0.046 Uiso 1 1 calc R U . . .
HF H 0.131107 0.528406 0.541930 0.046 Uiso 1 1 calc R U . . .
HG H 0.245262 0.531518 0.511520 0.046 Uiso 1 1 calc R U . . .
C00X C 0.67593(16) 0.85761(15) 0.32355(11) 0.0285(4) Uani 1 1 d . . . . .
H3 H 0.651663 0.846574 0.370072 0.043 Uiso 1 1 calc R U . . .
HH H 0.728088 0.913534 0.328826 0.043 Uiso 1 1 calc R U . . .
HI H 0.713708 0.798324 0.310466 0.043 Uiso 1 1 calc R U . . .
C00Y C 0.24890(18) 0.92351(16) 0.53921(11) 0.0325(5) Uani 1 1 d . . . . .
H4 H 0.330318 0.913691 0.553512 0.049 Uiso 1 1 calc R U . . .
HJ H 0.219761 0.946450 0.581746 0.049 Uiso 1 1 calc R U . . .
HK H 0.232808 0.972897 0.499991 0.049 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
Mn01 P003 2.3852(5) . ?
Mn01 P004 2.4277(6) . ?
Mn01 P005 2.4407(5) . ?
Mn01 P006 2.3870(5) . ?
Mn01 P007 2.3624(5) . ?
Mn01 C008 2.1167(17) . ?
Mn01 C009 2.1548(19) . ?
Mn01 C00A 2.1177(17) . ?
Mn01 C00B 2.1490(17) . ?
Mn01 C00C 2.1579(17) . ?
Fe02 P003 2.4219(5) . ?
Fe02 P004 2.3759(6) . ?
Fe02 P005 2.3787(5) . ?
Fe02 P006 2.4239(5) . ?
Fe02 P007 2.4364(5) . ?
Fe02 C00D 2.090(2) . ?
Fe02 C00F 2.0845(18) . ?
Fe02 C00G 2.0892(18) . ?
Fe02 C00H 2.0870(18) . ?
Fe02 C00J 2.0819(18) . ?
P003 P004 2.1449(7) . ?
P003 P006 2.1557(7) . ?
P004 P007 2.1541(7) . ?
P005 P006 2.1442(7) . ?
P005 P007 2.1442(7) . ?
C008 H008 0.9500 . ?
C008 C009 1.424(2) . ?
C008 C00B 1.433(2) . ?
C009 C00A 1.416(2) . ?
C009 C00E 1.517(3) . ?
C00A H00A 0.9500 . ?
C00A C00C 1.433(2) . ?
C00B C00C 1.459(3) . ?
C00B C00R 1.536(2) . ?
C00C C00M 1.539(2) . ?
C00D C00H 1.435(3) . ?
C00D C00J 1.430(3) . ?
C00D C00Q 1.496(3) . ?
C00E C00K 1.530(3) . ?
C00E C00T 1.530(3) . ?
C00E C00V 1.541(3) . ?
C00F C00G 1.430(3) . ?
C00F C00H 1.434(3) . ?
C00F C00N 1.493(3) . ?
C00G C00J 1.426(3) . ?
C00G C00S 1.495(3) . ?
C00H C00W 1.493(3) . ?
C00I H00B 0.9800 . ?
C00I H00C 0.9800 . ?
C00I H00D 0.9800 . ?
C00I C00M 1.539(3) . ?
C00J C00Y 1.501(3) . ?
C00K H00E 0.9800 . ?
C00K H00F 0.9800 . ?
C00K H00G 0.9800 . ?
C00L H00H 0.9800 . ?
C00L H00I 0.9800 . ?
C00L H00J 0.9800 . ?
C00L C00M 1.550(2) . ?
C00M C00X 1.527(3) . ?
C00N H00K 0.9800 . ?
C00N H00L 0.9800 . ?
C00N H00M 0.9800 . ?
C00O H00N 0.9800 . ?
C00O H00O 0.9800 . ?
C00O H00P 0.9800 . ?
C00O C00R 1.544(2) . ?
C00P H00Q 0.9800 . ?
C00P H00R 0.9800 . ?
C00P H00S 0.9800 . ?
C00P C00R 1.537(3) . ?
C00Q H00T 0.9800 . ?
C00Q H00U 0.9800 . ?
C00Q H00V 0.9800 . ?
C00R C00U 1.539(3) . ?
C00S H00W 0.9800 . ?
C00S H00X 0.9800 . ?
C00S H00Y 0.9800 . ?
C00T H00Z 0.9800 . ?
C00T H 0.9800 . ?
C00T HA 0.9800 . ?
C00U H00 0.9800 . ?
C00U HB 0.9800 . ?
C00U HC 0.9800 . ?
C00V H1 0.9800 . ?
C00V HD 0.9800 . ?
C00V HE 0.9800 . ?
C00W H2 0.9800 . ?
C00W HF 0.9800 . ?
C00W HG 0.9800 . ?
C00X H3 0.9800 . ?
C00X HH 0.9800 . ?
C00X HI 0.9800 . ?
C00Y H4 0.9800 . ?
C00Y HJ 0.9800 . ?
C00Y HK 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
P003 Mn01 P004 52.922(18) . . ?
P003 Mn01 P005 92.313(19) . . ?
P003 Mn01 P006 53.709(18) . . ?
P004 Mn01 P005 91.259(19) . . ?
P006 Mn01 P004 92.447(19) . . ?
P006 Mn01 P005 52.723(19) . . ?
P007 Mn01 P003 93.97(2) . . ?
P007 Mn01 P004 53.429(17) . . ?
P007 Mn01 P005 52.998(17) . . ?
P007 Mn01 P006 93.671(19) . . ?
C008 Mn01 P003 153.06(5) . . ?
C008 Mn01 P004 114.74(5) . . ?
C008 Mn01 P005 113.02(5) . . ?
C008 Mn01 P006 150.75(5) . . ?
C008 Mn01 P007 94.28(5) . . ?
C008 Mn01 C009 38.94(6) . . ?
C008 Mn01 C00A 64.63(8) . . ?
C008 Mn01 C00B 39.24(6) . . ?
C008 Mn01 C00C 65.57(7) . . ?
C009 Mn01 P003 114.28(5) . . ?
C009 Mn01 P004 94.23(5) . . ?
C009 Mn01 P005 150.12(4) . . ?
C009 Mn01 P006 155.73(5) . . ?
C009 Mn01 P007 109.01(5) . . ?
C009 Mn01 C00C 65.97(7) . . ?
C00A Mn01 P003 95.56(5) . . ?
C00A Mn01 P004 110.41(5) . . ?
C00A Mn01 P005 157.34(5) . . ?
C00A Mn01 P006 117.40(5) . . ?
C00A Mn01 P007 146.85(5) . . ?
C00A Mn01 C009 38.71(6) . . ?
C00A Mn01 C00B 65.66(7) . . ?
C00A Mn01 C00C 39.14(6) . . ?
C00B Mn01 P003 150.00(5) . . ?
C00B Mn01 P004 153.82(5) . . ?
C00B Mn01 P005 97.81(5) . . ?
C00B Mn01 P006 112.59(5) . . ?
C00B Mn01 P007 114.66(5) . . ?
C00B Mn01 C009 66.19(7) . . ?
C00B Mn01 C00C 39.59(7) . . ?
C00C Mn01 P003 111.28(5) . . ?
C00C Mn01 P004 148.48(5) . . ?
C00C Mn01 P005 118.33(5) . . ?
C00C Mn01 P006 97.17(5) . . ?
C00C Mn01 P007 154.23(5) . . ?
P003 Fe02 P006 52.828(18) . . ?
P003 Fe02 P007 91.21(2) . . ?
P004 Fe02 P003 53.100(18) . . ?
P004 Fe02 P005 94.10(2) . . ?
P004 Fe02 P006 92.815(19) . . ?
P004 Fe02 P007 53.166(17) . . ?
P005 Fe02 P003 92.947(19) . . ?
P005 Fe02 P006 53.024(19) . . ?
P005 Fe02 P007 52.871(17) . . ?
P006 Fe02 P007 90.917(19) . . ?
C00D Fe02 P003 136.61(6) . . ?
C00D Fe02 P004 164.27(6) . . ?
C00D Fe02 P005 97.23(6) . . ?
C00D Fe02 P006 102.71(6) . . ?
C00D Fe02 P007 127.97(6) . . ?
C00F Fe02 P003 127.75(6) . . ?
C00F Fe02 P004 96.88(6) . . ?
C00F Fe02 P005 135.23(6) . . ?
C00F Fe02 P006 166.35(6) . . ?
C00F Fe02 P007 102.59(6) . . ?
C00F Fe02 C00D 67.39(8) . . ?
C00F Fe02 C00G 40.07(7) . . ?
C00F Fe02 C00H 40.22(7) . . ?
C00G Fe02 P003 98.66(5) . . ?
C00G Fe02 P004 101.17(6) . . ?
C00G Fe02 P005 164.42(6) . . ?
C00G Fe02 P006 128.34(6) . . ?
C00G Fe02 P007 136.55(6) . . ?
C00G Fe02 C00D 67.19(8) . . ?
C00H Fe02 P003 166.07(5) . . ?
C00H Fe02 P004 126.61(6) . . ?
C00H Fe02 P005 100.88(5) . . ?
C00H Fe02 P006 136.36(6) . . ?
C00H Fe02 P007 98.45(6) . . ?
C00H Fe02 C00D 40.20(8) . . ?
C00H Fe02 C00G 67.43(7) . . ?
C00J Fe02 P003 102.64(6) . . ?
C00J Fe02 P004 135.36(6) . . ?
C00J Fe02 P005 127.06(6) . . ?
C00J Fe02 P006 98.93(5) . . ?
C00J Fe02 P007 166.02(6) . . ?
C00J Fe02 C00D 40.08(7) . . ?
C00J Fe02 C00F 67.42(7) . . ?
C00J Fe02 C00G 39.99(7) . . ?
C00J Fe02 C00H 67.58(8) . . ?
Mn01 P003 Fe02 81.102(17) . . ?
P004 P003 Mn01 64.56(2) . . ?
P004 P003 Fe02 62.35(2) . . ?
P004 P003 P006 107.88(3) . . ?
P006 P003 Mn01 63.188(19) . . ?
P006 P003 Fe02 63.635(19) . . ?
Fe02 P004 Mn01 81.170(19) . . ?
P003 P004 Mn01 62.523(19) . . ?
P003 P004 Fe02 64.55(2) . . ?
P003 P004 P007 107.70(3) . . ?
P007 P004 Mn01 61.735(19) . . ?
P007 P004 Fe02 64.857(19) . . ?
Fe02 P005 Mn01 80.844(17) . . ?
P006 P005 Mn01 62.351(18) . . ?
P006 P005 Fe02 64.571(18) . . ?
P006 P005 P007 107.76(3) . . ?
P007 P005 Mn01 61.628(19) . . ?
P007 P005 Fe02 64.946(19) . . ?
Mn01 P006 Fe02 81.024(18) . . ?
P003 P006 Mn01 63.103(19) . . ?
P003 P006 Fe02 63.537(19) . . ?
P005 P006 Mn01 64.926(19) . . ?
P005 P006 Fe02 62.406(17) . . ?
P005 P006 P003 108.10(3) . . ?
Mn01 P007 Fe02 81.258(17) . . ?
P004 P007 Mn01 64.836(19) . . ?
P004 P007 Fe02 61.977(19) . . ?
P005 P007 Mn01 65.374(19) . . ?
P005 P007 Fe02 62.183(19) . . ?
P005 P007 P004 108.12(3) . . ?
Mn01 C008 H008 123.3 . . ?
C009 C008 Mn01 71.97(10) . . ?
C009 C008 H008 124.7 . . ?
C009 C008 C00B 110.69(16) . . ?
C00B C008 Mn01 71.60(10) . . ?
C00B C008 H008 124.7 . . ?
C008 C009 Mn01 69.08(10) . . ?
C008 C009 C00E 126.21(15) . . ?
C00A C009 Mn01 69.23(10) . . ?
C00A C009 C008 105.66(17) . . ?
C00A C009 C00E 126.66(15) . . ?
C00E C009 Mn01 136.67(14) . . ?
Mn01 C00A H00A 123.1 . . ?
C009 C00A Mn01 72.06(11) . . ?
C009 C00A H00A 124.5 . . ?
C009 C00A C00C 110.99(16) . . ?
C00C C00A Mn01 71.94(10) . . ?
C00C C00A H00A 124.5 . . ?
C008 C00B Mn01 69.16(9) . . ?
C008 C00B C00C 106.37(14) . . ?
C008 C00B C00R 119.95(16) . . ?
C00C C00B Mn01 70.53(8) . . ?
C00C C00B C00R 132.49(14) . . ?
C00R C00B Mn01 134.15(12) . . ?
C00A C00C Mn01 68.91(9) . . ?
C00A C00C C00B 106.26(14) . . ?
C00A C00C C00M 116.69(16) . . ?
C00B C00C Mn01 69.87(8) . . ?
C00B C00C C00M 134.93(14) . . ?
C00M C00C Mn01 137.64(12) . . ?
C00H C00D Fe02 69.79(11) . . ?
C00H C00D C00Q 125.6(2) . . ?
C00J C00D Fe02 69.66(11) . . ?
C00J C00D C00H 108.05(18) . . ?
C00J C00D C00Q 126.3(2) . . ?
C00Q C00D Fe02 127.59(14) . . ?
C009 C00E C00K 111.88(15) . . ?
C009 C00E C00T 112.65(15) . . ?
C009 C00E C00V 105.48(17) . . ?
C00K C00E C00T 110.20(18) . . ?
C00K C00E C00V 108.10(16) . . ?
C00T C00E C00V 108.26(16) . . ?
C00G C00F Fe02 70.14(10) . . ?
C00G C00F C00H 108.08(16) . . ?
C00G C00F C00N 125.75(18) . . ?
C00H C00F Fe02 69.98(10) . . ?
C00H C00F C00N 126.13(19) . . ?
C00N C00F Fe02 127.22(13) . . ?
C00F C00G Fe02 69.79(9) . . ?
C00F C00G C00S 125.27(18) . . ?
C00J C00G Fe02 69.73(10) . . ?
C00J C00G C00F 108.13(16) . . ?
C00J C00G C00S 126.54(19) . . ?
C00S C00G Fe02 128.30(13) . . ?
C00D C00H Fe02 70.01(11) . . ?
C00D C00H C00W 126.61(18) . . ?
C00F C00H Fe02 69.80(10) . . ?
C00F C00H C00D 107.62(17) . . ?
C00F C00H C00W 125.75(18) . . ?
C00W C00H Fe02 126.84(13) . . ?
H00B C00I H00C 109.5 . . ?
H00B C00I H00D 109.5 . . ?
H00C C00I H00D 109.5 . . ?
C00M C00I H00B 109.5 . . ?
C00M C00I H00C 109.5 . . ?
C00M C00I H00D 109.5 . . ?
C00D C00J Fe02 70.26(11) . . ?
C00D C00J C00Y 125.94(19) . . ?
C00G C00J Fe02 70.28(10) . . ?
C00G C00J C00D 108.12(17) . . ?
C00G C00J C00Y 125.93(19) . . ?
C00Y C00J Fe02 126.05(13) . . ?
C00E C00K H00E 109.5 . . ?
C00E C00K H00F 109.5 . . ?
C00E C00K H00G 109.5 . . ?
H00E C00K H00F 109.5 . . ?
H00E C00K H00G 109.5 . . ?
H00F C00K H00G 109.5 . . ?
H00H C00L H00I 109.5 . . ?
H00H C00L H00J 109.5 . . ?
H00I C00L H00J 109.5 . . ?
C00M C00L H00H 109.5 . . ?
C00M C00L H00I 109.5 . . ?
C00M C00L H00J 109.5 . . ?
C00C C00M C00I 111.21(14) . . ?
C00C C00M C00L 105.08(15) . . ?
C00I C00M C00L 107.79(16) . . ?
C00X C00M C00C 117.64(15) . . ?
C00X C00M C00I 106.08(15) . . ?
C00X C00M C00L 108.69(15) . . ?
C00F C00N H00K 109.5 . . ?
C00F C00N H00L 109.5 . . ?
C00F C00N H00M 109.5 . . ?
H00K C00N H00L 109.5 . . ?
H00K C00N H00M 109.5 . . ?
H00L C00N H00M 109.5 . . ?
H00N C00O H00O 109.5 . . ?
H00N C00O H00P 109.5 . . ?
H00O C00O H00P 109.5 . . ?
C00R C00O H00N 109.5 . . ?
C00R C00O H00O 109.5 . . ?
C00R C00O H00P 109.5 . . ?
H00Q C00P H00R 109.5 . . ?
H00Q C00P H00S 109.5 . . ?
H00R C00P H00S 109.5 . . ?
C00R C00P H00Q 109.5 . . ?
C00R C00P H00R 109.5 . . ?
C00R C00P H00S 109.5 . . ?
C00D C00Q H00T 109.5 . . ?
C00D C00Q H00U 109.5 . . ?
C00D C00Q H00V 109.5 . . ?
H00T C00Q H00U 109.5 . . ?
H00T C00Q H00V 109.5 . . ?
H00U C00Q H00V 109.5 . . ?
C00B C00R C00O 106.72(15) . . ?
C00B C00R C00P 116.37(15) . . ?
C00B C00R C00U 110.30(15) . . ?
C00P C00R C00O 110.51(16) . . ?
C00P C00R C00U 105.36(15) . . ?
C00U C00R C00O 107.29(16) . . ?
C00G C00S H00W 109.5 . . ?
C00G C00S H00X 109.5 . . ?
C00G C00S H00Y 109.5 . . ?
H00W C00S H00X 109.5 . . ?
H00W C00S H00Y 109.5 . . ?
H00X C00S H00Y 109.5 . . ?
C00E C00T H00Z 109.5 . . ?
C00E C00T H 109.5 . . ?
C00E C00T HA 109.5 . . ?
H00Z C00T H 109.5 . . ?
H00Z C00T HA 109.5 . . ?
H C00T HA 109.5 . . ?
C00R C00U H00 109.5 . . ?
C00R C00U HB 109.5 . . ?
C00R C00U HC 109.5 . . ?
H00 C00U HB 109.5 . . ?
H00 C00U HC 109.5 . . ?
HB C00U HC 109.5 . . ?
C00E C00V H1 109.5 . . ?
C00E C00V HD 109.5 . . ?
C00E C00V HE 109.5 . . ?
H1 C00V HD 109.5 . . ?
H1 C00V HE 109.5 . . ?
HD C00V HE 109.5 . . ?
C00H C00W H2 109.5 . . ?
C00H C00W HF 109.5 . . ?
C00H C00W HG 109.5 . . ?
H2 C00W HF 109.5 . . ?
H2 C00W HG 109.5 . . ?
HF C00W HG 109.5 . . ?
C00M C00X H3 109.5 . . ?
C00M C00X HH 109.5 . . ?
C00M C00X HI 109.5 . . ?
H3 C00X HH 109.5 . . ?
H3 C00X HI 109.5 . . ?
HH C00X HI 109.5 . . ?
C00J C00Y H4 109.5 . . ?
C00J C00Y HJ 109.5 . . ?
C00J C00Y HK 109.5 . . ?
H4 C00Y HJ 109.5 . . ?
H4 C00Y HK 109.5 . . ?
HJ C00Y HK 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
Mn01 C008 C009 C00A 59.90(13) . . . . ?
Mn01 C008 C009 C00E -133.26(19) . . . . ?
Mn01 C008 C00B C00C -61.09(10) . . . . ?
Mn01 C008 C00B C00R 129.85(15) . . . . ?
Mn01 C009 C00A C00C 61.76(12) . . . . ?
Mn01 C009 C00E C00K 66.6(2) . . . . ?
Mn01 C009 C00E C00T -58.2(2) . . . . ?
Mn01 C009 C00E C00V -176.12(14) . . . . ?
Mn01 C00A C00C C00B 60.22(10) . . . . ?
Mn01 C00A C00C C00M -133.84(15) . . . . ?
Mn01 C00B C00C C00A -59.60(11) . . . . ?
Mn01 C00B C00C C00M 138.3(2) . . . . ?
Mn01 C00B C00R C00O -171.61(14) . . . . ?
Mn01 C00B C00R C00P -47.8(2) . . . . ?
Mn01 C00B C00R C00U 72.2(2) . . . . ?
Mn01 C00C C00M C00I -41.8(2) . . . . ?
Mn01 C00C C00M C00L -158.14(16) . . . . ?
Mn01 C00C C00M C00X 80.8(2) . . . . ?
Fe02 C00D C00H C00F -59.93(12) . . . . ?
Fe02 C00D C00H C00W 121.64(19) . . . . ?
Fe02 C00D C00J C00G 60.35(12) . . . . ?
Fe02 C00D C00J C00Y -120.81(18) . . . . ?
Fe02 C00F C00G C00J -59.41(12) . . . . ?
Fe02 C00F C00G C00S 123.27(18) . . . . ?
Fe02 C00F C00H C00D 60.06(12) . . . . ?
Fe02 C00F C00H C00W -121.49(18) . . . . ?
Fe02 C00G C00J C00D -60.34(13) . . . . ?
Fe02 C00G C00J C00Y 120.82(18) . . . . ?
C008 C009 C00A Mn01 -59.81(13) . . . . ?
C008 C009 C00A C00C 2.0(2) . . . . ?
C008 C009 C00E C00K 164.13(18) . . . . ?
C008 C009 C00E C00T 39.3(3) . . . . ?
C008 C009 C00E C00V -78.6(2) . . . . ?
C008 C00B C00C Mn01 60.19(11) . . . . ?
C008 C00B C00C C00A 0.60(16) . . . . ?
C008 C00B C00C C00M -161.55(19) . . . . ?
C008 C00B C00R C00O 99.12(19) . . . . ?
C008 C00B C00R C00P -137.02(17) . . . . ?
C008 C00B C00R C00U -17.1(2) . . . . ?
C009 C008 C00B Mn01 61.69(13) . . . . ?
C009 C008 C00B C00C 0.60(18) . . . . ?
C009 C008 C00B C00R -168.46(15) . . . . ?
C009 C00A C00C Mn01 -61.83(13) . . . . ?
C009 C00A C00C C00B -1.61(19) . . . . ?
C009 C00A C00C C00M 164.33(15) . . . . ?
C00A C009 C00E C00K -31.7(3) . . . . ?
C00A C009 C00E C00T -156.54(18) . . . . ?
C00A C009 C00E C00V 85.6(2) . . . . ?
C00A C00C C00M C00I 45.6(2) . . . . ?
C00A C00C C00M C00L -70.79(19) . . . . ?
C00A C00C C00M C00X 168.15(16) . . . . ?
C00B C008 C009 Mn01 -61.46(12) . . . . ?
C00B C008 C009 C00A -1.6(2) . . . . ?
C00B C008 C009 C00E 165.28(17) . . . . ?
C00B C00C C00M C00I -153.67(17) . . . . ?
C00B C00C C00M C00L 90.0(2) . . . . ?
C00B C00C C00M C00X -31.1(3) . . . . ?
C00C C00B C00R C00O -66.6(2) . . . . ?
C00C C00B C00R C00P 57.3(2) . . . . ?
C00C C00B C00R C00U 177.19(16) . . . . ?
C00E C009 C00A Mn01 133.43(19) . . . . ?
C00E C009 C00A C00C -164.80(17) . . . . ?
C00F C00G C00J Fe02 59.45(12) . . . . ?
C00F C00G C00J C00D -0.9(2) . . . . ?
C00F C00G C00J C00Y -179.73(17) . . . . ?
C00G C00F C00H Fe02 -60.05(12) . . . . ?
C00G C00F C00H C00D 0.02(19) . . . . ?
C00G C00F C00H C00W 178.46(16) . . . . ?
C00H C00D C00J Fe02 -59.45(13) . . . . ?
C00H C00D C00J C00G 0.9(2) . . . . ?
C00H C00D C00J C00Y 179.74(16) . . . . ?
C00H C00F C00G Fe02 59.95(12) . . . . ?
C00H C00F C00G C00J 0.54(19) . . . . ?
C00H C00F C00G C00S -176.78(17) . . . . ?
C00J C00D C00H Fe02 59.36(13) . . . . ?
C00J C00D C00H C00F -0.6(2) . . . . ?
C00J C00D C00H C00W -178.99(16) . . . . ?
C00N C00F C00G Fe02 -122.17(18) . . . . ?
C00N C00F C00G C00J 178.43(17) . . . . ?
C00N C00F C00G C00S 1.1(3) . . . . ?
C00N C00F C00H Fe02 122.08(18) . . . . ?
C00N C00F C00H C00D -177.86(17) . . . . ?
C00N C00F C00H C00W 0.6(3) . . . . ?
C00Q C00D C00H Fe02 -122.40(19) . . . . ?
C00Q C00D C00H C00F 177.67(17) . . . . ?
C00Q C00D C00H C00W -0.8(3) . . . . ?
C00Q C00D C00J Fe02 122.33(19) . . . . ?
C00Q C00D C00J C00G -177.31(17) . . . . ?
C00Q C00D C00J C00Y 1.5(3) . . . . ?
C00R C00B C00C Mn01 -132.69(19) . . . . ?
C00R C00B C00C C00A 167.71(18) . . . . ?
C00R C00B C00C C00M 5.6(3) . . . . ?
C00S C00G C00J Fe02 -123.27(19) . . . . ?
C00S C00G C00J C00D 176.38(17) . . . . ?
C00S C00G C00J C00Y -2.5(3) . . . . ?

_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 2.774
_oxdiff_exptl_absorpt_empirical_full_min 0.591
####################################################################### 
# 
# 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_sd520_f2_abs
_database_code_depnum_ccdc_archive 'CCDC 2347422'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H73 Fe3 P5'
_chemical_formula_sum            'C44 H73 Fe3 P5'
_chemical_formula_weight         924.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.23420(10)
_cell_length_b                   10.87860(10)
_cell_length_c                   22.55640(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.6420(10)
_cell_angle_gamma                90
_cell_volume                     4522.03(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22798
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.7810
_cell_measurement_theta_min      2.6500
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.371
_exptl_absorpt_coefficient_mu    9.500
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 0 10 0.0410
-5 6 -5 0.0409
-11 0 11 0.0410
-8 -4 -4 0.0353
7 -2 -13 0.0458
1 4 11 0.0422
12 2 -7 0.0632
-10 0 12 0.0408
5 -5 7 0.0428
7 -4 6 0.0394
7 -3 8 0.0354
8 -2 8 0.0319
-10 1 -5 0.0183
-8 0 -8 0.0173
-9 -1 -7 0.0198
-7 0 14 0.0450
6 2 10 0.0361
0 -2 -13 0.0340
-9 5 2 0.0383
3 -6 3 0.0447
12 -1 -9 0.0514

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39583
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.254
_diffrn_reflns_theta_min         2.669
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -124.00 -36.00   0.50    0.50    --  -75.31 154.00-120.00  176
  2  ω   -102.00 -31.00   0.50    0.50    --  -75.31 121.00  80.00  142
  3  ω    -77.00 -52.00   0.50    0.50    --  -61.73 121.00  80.00   50
  4  ω     12.00  39.00   0.50    0.50    --   60.83 -30.00  60.00   54
  5  ω     13.00  40.00   0.50    0.50    --   60.83 -30.00  30.00   54
  6  ω     14.00  40.00   0.50    0.50    --   60.83 -30.00   0.00   52
  7  ω     12.00  37.00   0.50    0.50    --   60.83 -30.00 -30.00   50
  8  ω     13.00  40.00   0.50    0.50    --   60.83 -30.00 -60.00   54
  9  ω     48.00  75.00   0.50    0.50    --   81.79 -95.00-150.00   54
 10  ω     63.00  88.00   0.50    0.50    --   81.79-154.00-160.00   50
 11  ω     31.00  88.00   0.50    0.50    --   74.22-125.00 -30.00  114
 12  ω     49.00  74.00   0.50    0.50    --   81.79-121.00  -1.00   50
 13  ω     40.00  77.00   0.50    0.50    --   74.22 -95.00  30.00   74
 14  ω     49.00 110.00   0.50    0.50    --   81.79-125.00  60.00  122
 15  ω     57.00 111.00   0.50    0.50    --   81.79-125.00 120.00  108
 16  ω     17.00  66.00   0.50    0.50    --   60.83-121.00  -1.00   98
 17  ω     39.00  82.00   0.50    0.50    --   72.64 -95.00-180.00   86
 18  ω     74.00 122.00   0.50    0.50    --   72.64  30.00  30.00   96
 19  ω     75.00 124.00   0.50    0.50    --   74.22  30.00  90.00   98
 20  ω     86.00 128.00   0.50    0.50    --   81.79  30.00 120.00   84
 21  ω     92.00 117.00   0.50    0.50    --   81.79 125.00  30.00   50
 22  ω     90.00 115.00   0.50    0.50    --   81.79 154.00-120.00   50
 23  ω     62.00  87.00   0.50    0.50    --   72.64 154.00-120.00   50
 24  ω     83.00 110.00   0.50    0.50    --   81.79 125.00-180.00   54
 25  ω   -110.00 -75.00   0.50    0.50    --  -61.73 -30.00   0.00   70
 26  ω   -108.00 -83.00   0.50    0.50    --  -75.31-154.00-160.00   50
 27  ω    -83.00 -58.00   0.50    0.50    --  -73.07-154.00-160.00   50
 28  ω    -78.00 -53.00   0.50    0.50    --  -61.73-154.00-160.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8333
_reflns_number_total             8917
_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 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.92a 64-bit (release 29-05-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_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         0.365
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.080
_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)+(0.0327P)²+1.7233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C12(H12), C26(H26)
2.b Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C3(H3A,H3B,
 H3C), C25(H25A,H25B,H25C), C13(H13A,H13B,H13C), C27(H27A,H27B,H27C), C7(H7A,
 H7B,H7C), C29(H29A,H29B,H29C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C),
 C2(H2A,H2B,H2C), C33(H33A,H33B,H33C), C17(H17A,H17B,H17C), C35(H35A,H35B,H35C),
  C9(H9A,H9B,H9C), C37(H37A,H37B,H37C), C19(H19A,H19B,H19C), C39(H39A,H39B,
 H39C), C5(H5A,H5B,H5C), C41(H41A,H41B,H41C), C21(H21A,H21B,H21C), C43(H43A,
 H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.47685(2) 0.37521(2) 0.72051(2) 0.01286(6) Uani 1 1 d . . . . .
Fe3 Fe 0.33624(2) 0.37460(2) 0.57959(2) 0.01280(6) Uani 1 1 d . . . . .
Fe2 Fe 0.34110(2) 0.24798(2) 0.69173(2) 0.01267(6) Uani 1 1 d . . . . .
P1 P 0.37478(2) 0.42791(4) 0.74240(2) 0.01491(8) Uani 1 1 d . . . . .
P4 P 0.28674(2) 0.42793(4) 0.65410(2) 0.01494(8) Uani 1 1 d . . . . .
P5 P 0.46199(2) 0.40058(4) 0.61455(2) 0.01686(8) Uani 1 1 d . . . . .
P3 P 0.42239(2) 0.22740(4) 0.63986(2) 0.01483(8) Uani 1 1 d . . . . .
P2 P 0.39892(2) 0.52451(4) 0.65474(2) 0.01678(8) Uani 1 1 d . . . . .
C1 C 0.58701(8) 0.40626(14) 0.72876(7) 0.0164(3) Uani 1 1 d . . . . .
H1 H 0.604569 0.427107 0.694746 0.020 Uiso 1 1 calc R U . . .
C4 C 0.54214(8) 0.42274(14) 0.81278(7) 0.0161(3) Uani 1 1 d . . . . .
C6 C 0.55019(8) 0.29574(15) 0.79885(7) 0.0162(3) Uani 1 1 d . . . . .
H6 H 0.537159 0.228493 0.820332 0.019 Uiso 1 1 calc R U . . .
C8 C 0.58031(8) 0.28445(14) 0.74853(7) 0.0164(3) Uani 1 1 d . . . . .
C10 C 0.56396(8) 0.49408(14) 0.76652(7) 0.0161(3) Uani 1 1 d . . . . .
C12 C 0.35069(8) 0.40323(14) 0.49155(6) 0.0158(3) Uani 1 1 d . . . . .
H12 H 0.396076 0.422984 0.485090 0.019 Uiso 1 1 calc R U . . .
C14 C 0.32450(8) 0.28181(14) 0.49308(6) 0.0165(3) Uani 1 1 d . . . . .
C16 C 0.23846(8) 0.42263(14) 0.50823(6) 0.0157(3) Uani 1 1 d . . . . .
C18 C 0.35477(8) 0.10390(14) 0.75841(7) 0.0164(3) Uani 1 1 d . . . . .
C20 C 0.33187(8) 0.05359(14) 0.69736(7) 0.0159(3) Uani 1 1 d . . . . .
C22 C 0.61464(8) 0.17097(15) 0.72932(7) 0.0191(3) Uani 1 1 d . . . . .
C24 C 0.35390(8) 0.16780(15) 0.46975(7) 0.0193(3) Uani 1 1 d . . . . .
C26 C 0.25655(8) 0.29498(14) 0.50544(6) 0.0160(3) Uani 1 1 d . . . . .
H26 H 0.227062 0.228498 0.511095 0.019 Uiso 1 1 calc R U . . .
C28 C 0.29957(8) 0.18618(14) 0.76476(7) 0.0162(3) Uani 1 1 d . . . . .
C30 C 0.26237(8) 0.10443(14) 0.66646(7) 0.0163(3) Uani 1 1 d . . . . .
C32 C 0.24283(8) 0.18626(14) 0.70816(7) 0.0164(3) Uani 1 1 d . . . . .
C34 C 0.15817(8) 0.45665(15) 0.50062(7) 0.0188(3) Uani 1 1 d . . . . .
C36 C 0.57594(8) 0.63233(14) 0.75879(7) 0.0189(3) Uani 1 1 d . . . . .
C38 C 0.53369(8) 0.45553(15) 0.87722(7) 0.0190(3) Uani 1 1 d . . . . .
C40 C 0.30007(8) 0.49239(14) 0.50098(6) 0.0159(3) Uani 1 1 d . . . . .
C42 C 0.17192(8) 0.24983(15) 0.70052(8) 0.0210(3) Uani 1 1 d . . . . .
H42A H 0.180708 0.335842 0.713409 0.031 Uiso 1 1 calc R U . . .
H42B H 0.145423 0.208923 0.726142 0.031 Uiso 1 1 calc R U . . .
H42C H 0.143119 0.246419 0.657000 0.031 Uiso 1 1 calc R U . . .
C44 C 0.31248(8) 0.63006(14) 0.49227(7) 0.0184(3) Uani 1 1 d . . . . .
C11 C 0.33689(10) 0.04978(15) 0.49942(8) 0.0248(3) Uani 1 1 d . . . . .
H11A H 0.354676 -0.021068 0.481207 0.037 Uiso 1 1 calc R U . . .
H11B H 0.284309 0.042583 0.492063 0.037 Uiso 1 1 calc R U . . .
H11C H 0.360769 0.052038 0.544061 0.037 Uiso 1 1 calc R U . . .
C23 C 0.29353(9) 0.24919(15) 0.82189(7) 0.0211(3) Uani 1 1 d . . . . .
H23A H 0.256401 0.208278 0.836862 0.032 Uiso 1 1 calc R U . . .
H23B H 0.279908 0.335337 0.812441 0.032 Uiso 1 1 calc R U . . .
H23C H 0.340336 0.245310 0.853866 0.032 Uiso 1 1 calc R U . . .
C3 C 0.41892(8) 0.06319(15) 0.80984(7) 0.0215(3) Uani 1 1 d . . . . .
H3A H 0.404598 -0.004636 0.832432 0.032 Uiso 1 1 calc R U . . .
H3B H 0.436572 0.132069 0.838155 0.032 Uiso 1 1 calc R U . . .
H3C H 0.457561 0.035504 0.792579 0.032 Uiso 1 1 calc R U . . .
C25 C 0.61101(9) 0.44968(17) 0.92270(7) 0.0247(4) Uani 1 1 d . . . . .
H25A H 0.631838 0.368168 0.920543 0.037 Uiso 1 1 calc R U . . .
H25B H 0.608602 0.464755 0.964902 0.037 Uiso 1 1 calc R U . . .
H25C H 0.641546 0.512412 0.911458 0.037 Uiso 1 1 calc R U . . .
C13 C 0.21351(9) 0.06372(15) 0.60513(7) 0.0216(3) Uani 1 1 d . . . . .
H13A H 0.242961 0.036838 0.578540 0.032 Uiso 1 1 calc R U . . .
H13B H 0.182462 0.132371 0.585393 0.032 Uiso 1 1 calc R U . . .
H13C H 0.183190 -0.004669 0.611359 0.032 Uiso 1 1 calc R U . . .
C27 C 0.57595(9) 0.05270(15) 0.73811(8) 0.0241(3) Uani 1 1 d . . . . .
H27A H 0.600634 -0.017972 0.726273 0.036 Uiso 1 1 calc R U . . .
H27B H 0.525510 0.055314 0.712094 0.036 Uiso 1 1 calc R U . . .
H27C H 0.576885 0.044866 0.781618 0.036 Uiso 1 1 calc R U . . .
C7 C 0.59474(9) 0.65636(16) 0.69802(8) 0.0247(3) Uani 1 1 d . . . . .
H7A H 0.640517 0.615281 0.699381 0.037 Uiso 1 1 calc R U . . .
H7B H 0.599767 0.745009 0.692701 0.037 Uiso 1 1 calc R U . . .
H7C H 0.555932 0.624121 0.663238 0.037 Uiso 1 1 calc R U . . .
C29 C 0.51084(9) 0.71619(15) 0.75737(8) 0.0223(3) Uani 1 1 d . . . . .
H29A H 0.479232 0.722399 0.714838 0.033 Uiso 1 1 calc R U . . .
H29B H 0.528455 0.798191 0.772468 0.033 Uiso 1 1 calc R U . . .
H29C H 0.483450 0.681286 0.783902 0.033 Uiso 1 1 calc R U . . .
C15 C 0.11944(9) 0.45058(17) 0.43032(7) 0.0243(3) Uani 1 1 d . . . . .
H15A H 0.067547 0.466911 0.422983 0.036 Uiso 1 1 calc R U . . .
H15B H 0.125961 0.368604 0.414706 0.036 Uiso 1 1 calc R U . . .
H15C H 0.140281 0.512378 0.408781 0.036 Uiso 1 1 calc R U . . .
C31 C 0.39045(9) 0.65246(16) 0.48918(8) 0.0247(3) Uani 1 1 d . . . . .
H31A H 0.425053 0.619859 0.526626 0.037 Uiso 1 1 calc R U . . .
H31B H 0.398483 0.740919 0.486173 0.037 Uiso 1 1 calc R U . . .
H31C H 0.397405 0.610871 0.452758 0.037 Uiso 1 1 calc R U . . .
C2 C 0.43592(9) 0.17674(17) 0.47914(8) 0.0268(4) Uani 1 1 d . . . . .
H2A H 0.461082 0.183052 0.523434 0.040 Uiso 1 1 calc R U . . .
H2B H 0.446478 0.249753 0.457767 0.040 Uiso 1 1 calc R U . . .
H2C H 0.452617 0.103139 0.462203 0.040 Uiso 1 1 calc R U . . .
C33 C 0.64245(9) 0.67269(17) 0.81181(8) 0.0270(4) Uani 1 1 d . . . . .
H33A H 0.630038 0.671505 0.851018 0.041 Uiso 1 1 calc R U . . .
H33B H 0.656710 0.756112 0.803738 0.041 Uiso 1 1 calc R U . . .
H33C H 0.682836 0.616090 0.814327 0.041 Uiso 1 1 calc R U . . .
C17 C 0.48720(9) 0.35940(16) 0.89780(7) 0.0236(3) Uani 1 1 d . . . . .
H17A H 0.439660 0.353851 0.866899 0.035 Uiso 1 1 calc R U . . .
H17B H 0.480805 0.383583 0.937759 0.035 Uiso 1 1 calc R U . . .
H17C H 0.511389 0.279264 0.901891 0.035 Uiso 1 1 calc R U . . .
C35 C 0.26112(9) 0.67025(16) 0.42939(7) 0.0246(3) Uani 1 1 d . . . . .
H35A H 0.266403 0.614080 0.396993 0.037 Uiso 1 1 calc R U . . .
H35B H 0.273440 0.753967 0.419901 0.037 Uiso 1 1 calc R U . . .
H35C H 0.210876 0.668264 0.431315 0.037 Uiso 1 1 calc R U . . .
C9 C 0.50074(10) 0.58066(16) 0.88398(8) 0.0260(4) Uani 1 1 d . . . . .
H9A H 0.532048 0.645931 0.876054 0.039 Uiso 1 1 calc R U . . .
H9B H 0.496533 0.589242 0.926068 0.039 Uiso 1 1 calc R U . . .
H9C H 0.452513 0.587096 0.854169 0.039 Uiso 1 1 calc R U . . .
C37 C 0.36894(9) -0.04883(14) 0.67351(7) 0.0205(3) Uani 1 1 d . . . . .
H37A H 0.421590 -0.036501 0.687702 0.031 Uiso 1 1 calc R U . . .
H37B H 0.352635 -0.049134 0.628170 0.031 Uiso 1 1 calc R U . . .
H37C H 0.356755 -0.127622 0.689088 0.031 Uiso 1 1 calc R U . . .
C19 C 0.14362(9) 0.58245(16) 0.52479(8) 0.0253(4) Uani 1 1 d . . . . .
H19A H 0.161385 0.647059 0.502551 0.038 Uiso 1 1 calc R U . . .
H19B H 0.168820 0.588195 0.569104 0.038 Uiso 1 1 calc R U . . .
H19C H 0.091343 0.592778 0.518214 0.038 Uiso 1 1 calc R U . . .
C39 C 0.12226(8) 0.36134(16) 0.53247(8) 0.0226(3) Uani 1 1 d . . . . .
H39A H 0.072173 0.386254 0.528518 0.034 Uiso 1 1 calc R U . . .
H39B H 0.149377 0.355919 0.576373 0.034 Uiso 1 1 calc R U . . .
H39C H 0.122292 0.280957 0.512865 0.034 Uiso 1 1 calc R U . . .
C5 C 0.69303(9) 0.16584(17) 0.77203(8) 0.0284(4) Uani 1 1 d . . . . .
H5A H 0.692278 0.159998 0.815194 0.043 Uiso 1 1 calc R U . . .
H5B H 0.718981 0.240512 0.766489 0.043 Uiso 1 1 calc R U . . .
H5C H 0.717709 0.093731 0.761567 0.043 Uiso 1 1 calc R U . . .
C41 C 0.61716(9) 0.18009(17) 0.66225(8) 0.0262(4) Uani 1 1 d . . . . .
H41A H 0.642646 0.108444 0.652345 0.039 Uiso 1 1 calc R U . . .
H41B H 0.642871 0.255241 0.657007 0.039 Uiso 1 1 calc R U . . .
H41C H 0.567588 0.182423 0.634467 0.039 Uiso 1 1 calc R U . . .
C21 C 0.30177(9) 0.71515(15) 0.54383(7) 0.0228(3) Uani 1 1 d . . . . .
H21A H 0.263489 0.681717 0.559961 0.034 Uiso 1 1 calc R U . . .
H21B H 0.287835 0.797404 0.526855 0.034 Uiso 1 1 calc R U . . .
H21C H 0.347210 0.720276 0.577366 0.034 Uiso 1 1 calc R U . . .
C43 C 0.31500(9) 0.16208(16) 0.39978(7) 0.0250(3) Uani 1 1 d . . . . .
H43A H 0.334431 0.093395 0.381321 0.038 Uiso 1 1 calc R U . . .
H43B H 0.322994 0.239180 0.380228 0.038 Uiso 1 1 calc R U . . .
H43C H 0.262865 0.150028 0.393323 0.038 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
Fe1 Fe2 2.8607(3) . ?
Fe1 P1 2.2320(4) . ?
Fe1 P5 2.3407(4) . ?
Fe1 P3 2.4290(4) . ?
Fe1 P2 2.4108(4) . ?
Fe1 C1 2.1006(14) . ?
Fe1 C4 2.1632(14) . ?
Fe1 C6 2.1052(14) . ?
Fe1 C8 2.1481(15) . ?
Fe1 C10 2.1356(15) . ?
Fe3 Fe2 2.8581(3) . ?
Fe3 P4 2.2324(4) . ?
Fe3 P5 2.3365(4) . ?
Fe3 P3 2.4224(4) . ?
Fe3 P2 2.4116(4) . ?
Fe3 C12 2.1057(14) . ?
Fe3 C14 2.1508(15) . ?
Fe3 C16 2.1604(14) . ?
Fe3 C26 2.1045(14) . ?
Fe3 C40 2.1363(15) . ?
Fe2 P1 2.2656(4) . ?
Fe2 P4 2.2666(4) . ?
Fe2 P3 2.2164(4) . ?
Fe2 C18 2.1357(15) . ?
Fe2 C20 2.1290(15) . ?
Fe2 C28 2.1348(14) . ?
Fe2 C30 2.1359(15) . ?
Fe2 C32 2.1359(14) . ?
P1 P4 2.2143(5) . ?
P1 P2 2.3991(5) . ?
P4 P2 2.3963(5) . ?
P5 P3 2.1689(5) . ?
P5 P2 2.1773(6) . ?
C1 H1 0.9500 . ?
C1 C8 1.416(2) . ?
C1 C10 1.432(2) . ?
C4 C6 1.435(2) . ?
C4 C10 1.455(2) . ?
C4 C38 1.550(2) . ?
C6 H6 0.9500 . ?
C6 C8 1.420(2) . ?
C8 C22 1.520(2) . ?
C10 C36 1.539(2) . ?
C12 H12 0.9500 . ?
C12 C14 1.418(2) . ?
C12 C40 1.433(2) . ?
C14 C24 1.518(2) . ?
C14 C26 1.420(2) . ?
C16 C26 1.437(2) . ?
C16 C34 1.549(2) . ?
C16 C40 1.455(2) . ?
C18 C20 1.429(2) . ?
C18 C28 1.427(2) . ?
C18 C3 1.498(2) . ?
C20 C30 1.430(2) . ?
C20 C37 1.503(2) . ?
C22 C27 1.527(2) . ?
C22 C5 1.540(2) . ?
C22 C41 1.531(2) . ?
C24 C11 1.526(2) . ?
C24 C2 1.534(2) . ?
C24 C43 1.542(2) . ?
C26 H26 0.9500 . ?
C28 C32 1.422(2) . ?
C28 C23 1.493(2) . ?
C30 C32 1.422(2) . ?
C30 C13 1.500(2) . ?
C32 C42 1.494(2) . ?
C34 C15 1.548(2) . ?
C34 C19 1.528(2) . ?
C34 C39 1.534(2) . ?
C36 C7 1.537(2) . ?
C36 C29 1.542(2) . ?
C36 C33 1.544(2) . ?
C38 C25 1.547(2) . ?
C38 C17 1.532(2) . ?
C38 C9 1.527(2) . ?
C40 C44 1.538(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C31 1.540(2) . ?
C44 C35 1.541(2) . ?
C44 C21 1.546(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 . ?

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 Fe2 51.024(12) . . ?
P1 Fe1 P5 109.735(16) . . ?
P1 Fe1 P3 96.766(15) . . ?
P1 Fe1 P2 62.085(14) . . ?
P5 Fe1 Fe2 89.356(12) . . ?
P5 Fe1 P3 54.055(14) . . ?
P5 Fe1 P2 54.523(14) . . ?
P3 Fe1 Fe2 48.705(11) . . ?
P2 Fe1 Fe2 79.638(12) . . ?
P2 Fe1 P3 85.779(14) . . ?
C1 Fe1 Fe2 158.42(4) . . ?
C1 Fe1 P1 150.21(5) . . ?
C1 Fe1 P5 84.07(4) . . ?
C1 Fe1 P3 112.36(4) . . ?
C1 Fe1 P2 112.32(4) . . ?
C1 Fe1 C4 65.38(6) . . ?
C1 Fe1 C6 64.86(6) . . ?
C1 Fe1 C8 38.91(6) . . ?
C1 Fe1 C10 39.51(6) . . ?
C4 Fe1 Fe2 125.07(4) . . ?
C4 Fe1 P1 91.76(4) . . ?
C4 Fe1 P5 145.26(4) . . ?
C4 Fe1 P3 152.35(4) . . ?
C4 Fe1 P2 121.22(4) . . ?
C6 Fe1 Fe2 109.90(4) . . ?
C6 Fe1 P1 109.89(4) . . ?
C6 Fe1 P5 139.64(4) . . ?
C6 Fe1 P3 113.47(4) . . ?
C6 Fe1 P2 160.43(4) . . ?
C6 Fe1 C4 39.26(6) . . ?
C6 Fe1 C8 38.98(6) . . ?
C6 Fe1 C10 66.23(6) . . ?
C8 Fe1 Fe2 123.57(4) . . ?
C8 Fe1 P1 148.48(4) . . ?
C8 Fe1 P5 100.75(4) . . ?
C8 Fe1 P3 94.62(4) . . ?
C8 Fe1 P2 148.33(4) . . ?
C8 Fe1 C4 65.99(6) . . ?
C10 Fe1 Fe2 160.27(4) . . ?
C10 Fe1 P1 110.75(4) . . ?
C10 Fe1 P5 105.91(4) . . ?
C10 Fe1 P3 151.02(4) . . ?
C10 Fe1 P2 98.86(4) . . ?
C10 Fe1 C4 39.57(6) . . ?
C10 Fe1 C8 66.64(6) . . ?
P4 Fe3 Fe2 51.091(11) . . ?
P4 Fe3 P5 109.752(16) . . ?
P4 Fe3 P3 96.894(15) . . ?
P4 Fe3 P2 61.985(14) . . ?
P5 Fe3 Fe2 89.501(12) . . ?
P5 Fe3 P3 54.190(14) . . ?
P5 Fe3 P2 54.562(14) . . ?
P3 Fe3 Fe2 48.779(10) . . ?
P2 Fe3 Fe2 79.678(12) . . ?
P2 Fe3 P3 85.908(14) . . ?
C12 Fe3 Fe2 157.86(4) . . ?
C12 Fe3 P4 150.62(4) . . ?
C12 Fe3 P5 84.09(4) . . ?
C12 Fe3 P3 111.91(4) . . ?
C12 Fe3 P2 112.86(4) . . ?
C12 Fe3 C14 38.89(6) . . ?
C12 Fe3 C16 65.38(6) . . ?
C12 Fe3 C40 39.47(6) . . ?
C14 Fe3 Fe2 123.04(4) . . ?
C14 Fe3 P4 148.04(4) . . ?
C14 Fe3 P5 101.10(4) . . ?
C14 Fe3 P3 94.37(4) . . ?
C14 Fe3 P2 148.93(4) . . ?
C14 Fe3 C16 66.09(6) . . ?
C16 Fe3 Fe2 125.23(4) . . ?
C16 Fe3 P4 91.73(4) . . ?
C16 Fe3 P5 144.92(4) . . ?
C16 Fe3 P3 152.58(4) . . ?
C16 Fe3 P2 120.89(4) . . ?
C26 Fe3 Fe2 109.68(4) . . ?
C26 Fe3 P4 109.56(4) . . ?
C26 Fe3 P5 139.99(4) . . ?
C26 Fe3 P3 113.54(4) . . ?
C26 Fe3 P2 160.17(4) . . ?
C26 Fe3 C12 64.79(6) . . ?
C26 Fe3 C14 38.96(6) . . ?
C26 Fe3 C16 39.36(6) . . ?
C26 Fe3 C40 66.25(6) . . ?
C40 Fe3 Fe2 160.74(4) . . ?
C40 Fe3 P4 111.18(4) . . ?
C40 Fe3 P5 105.49(4) . . ?
C40 Fe3 P3 150.47(4) . . ?
C40 Fe3 P2 98.99(4) . . ?
C40 Fe3 C14 66.66(6) . . ?
C40 Fe3 C16 39.59(6) . . ?
Fe3 Fe2 Fe1 76.351(8) . . ?
P1 Fe2 Fe1 49.984(11) . . ?
P1 Fe2 Fe3 87.834(13) . . ?
P1 Fe2 P4 58.492(14) . . ?
P4 Fe2 Fe1 87.724(13) . . ?
P4 Fe2 Fe3 50.032(11) . . ?
P3 Fe2 Fe1 55.427(12) . . ?
P3 Fe2 Fe3 55.296(12) . . ?
P3 Fe2 P1 102.151(16) . . ?
P3 Fe2 P4 102.065(16) . . ?
C18 Fe2 Fe1 105.96(4) . . ?
C18 Fe2 Fe3 160.59(4) . . ?
C18 Fe2 P1 108.61(4) . . ?
C18 Fe2 P4 148.01(4) . . ?
C18 Fe2 P3 109.54(4) . . ?
C18 Fe2 C30 65.56(6) . . ?
C18 Fe2 C32 65.40(6) . . ?
C20 Fe2 Fe1 123.59(4) . . ?
C20 Fe2 Fe3 123.32(4) . . ?
C20 Fe2 P1 147.64(4) . . ?
C20 Fe2 P4 147.44(4) . . ?
C20 Fe2 P3 90.84(4) . . ?
C20 Fe2 C18 39.16(6) . . ?
C20 Fe2 C28 65.49(6) . . ?
C20 Fe2 C30 39.18(6) . . ?
C20 Fe2 C32 65.44(6) . . ?
C28 Fe2 Fe1 119.75(4) . . ?
C28 Fe2 Fe3 155.52(4) . . ?
C28 Fe2 P1 89.94(4) . . ?
C28 Fe2 P4 109.06(4) . . ?
C28 Fe2 P3 148.43(4) . . ?
C28 Fe2 C18 39.04(6) . . ?
C28 Fe2 C30 65.31(6) . . ?
C28 Fe2 C32 38.91(6) . . ?
C30 Fe2 Fe1 161.00(4) . . ?
C30 Fe2 Fe3 105.97(4) . . ?
C30 Fe2 P1 147.65(4) . . ?
C30 Fe2 P4 108.41(4) . . ?
C30 Fe2 P3 109.79(4) . . ?
C32 Fe2 Fe1 155.27(4) . . ?
C32 Fe2 Fe3 119.92(4) . . ?
C32 Fe2 P1 108.88(4) . . ?
C32 Fe2 P4 90.02(4) . . ?
C32 Fe2 P3 148.54(4) . . ?
C32 Fe2 C30 38.88(6) . . ?
Fe1 P1 Fe2 78.992(14) . . ?
Fe1 P1 P2 62.620(14) . . ?
Fe2 P1 P2 93.301(17) . . ?
P4 P1 Fe1 107.192(18) . . ?
P4 P1 Fe2 60.777(15) . . ?
P4 P1 P2 62.435(16) . . ?
Fe3 P4 Fe2 78.876(14) . . ?
Fe3 P4 P2 62.682(14) . . ?
Fe2 P4 P2 93.350(17) . . ?
P1 P4 Fe3 107.213(19) . . ?
P1 P4 Fe2 60.731(15) . . ?
P1 P4 P2 62.564(16) . . ?
Fe3 P5 Fe1 98.177(16) . . ?
P3 P5 Fe1 65.052(15) . . ?
P3 P5 Fe3 64.926(15) . . ?
P3 P5 P2 98.56(2) . . ?
P2 P5 Fe1 64.380(15) . . ?
P2 P5 Fe3 64.476(15) . . ?
Fe3 P3 Fe1 93.534(15) . . ?
Fe2 P3 Fe1 75.868(14) . . ?
Fe2 P3 Fe3 75.925(14) . . ?
P5 P3 Fe1 60.893(15) . . ?
P5 P3 Fe3 60.884(15) . . ?
P5 P3 Fe2 113.90(2) . . ?
Fe1 P2 Fe3 94.270(16) . . ?
P1 P2 Fe1 55.295(13) . . ?
P1 P2 Fe3 96.158(17) . . ?
P4 P2 Fe1 96.221(17) . . ?
P4 P2 Fe3 55.333(13) . . ?
P4 P2 P1 55.001(15) . . ?
P5 P2 Fe1 61.097(15) . . ?
P5 P2 Fe3 60.962(15) . . ?
P5 P2 P1 109.53(2) . . ?
P5 P2 P4 109.51(2) . . ?
Fe1 C1 H1 123.3 . . ?
C8 C1 Fe1 72.36(8) . . ?
C8 C1 H1 124.3 . . ?
C8 C1 C10 111.44(13) . . ?
C10 C1 Fe1 71.56(8) . . ?
C10 C1 H1 124.3 . . ?
C6 C4 Fe1 68.19(8) . . ?
C6 C4 C10 106.56(13) . . ?
C6 C4 C38 118.28(13) . . ?
C10 C4 Fe1 69.19(8) . . ?
C10 C4 C38 132.77(14) . . ?
C38 C4 Fe1 140.31(10) . . ?
Fe1 C6 H6 122.2 . . ?
C4 C6 Fe1 72.55(8) . . ?
C4 C6 H6 124.7 . . ?
C8 C6 Fe1 72.14(8) . . ?
C8 C6 C4 110.65(14) . . ?
C8 C6 H6 124.7 . . ?
C1 C8 Fe1 68.73(8) . . ?
C1 C8 C6 105.40(13) . . ?
C1 C8 C22 125.75(14) . . ?
C6 C8 Fe1 68.88(8) . . ?
C6 C8 C22 127.44(14) . . ?
C22 C8 Fe1 136.95(10) . . ?
C1 C10 Fe1 68.93(8) . . ?
C1 C10 C4 105.82(13) . . ?
C1 C10 C36 120.17(13) . . ?
C4 C10 Fe1 71.24(8) . . ?
C4 C10 C36 133.29(14) . . ?
C36 C10 Fe1 131.21(10) . . ?
Fe3 C12 H12 123.6 . . ?
C14 C12 Fe3 72.27(8) . . ?
C14 C12 H12 124.3 . . ?
C14 C12 C40 111.47(13) . . ?
C40 C12 Fe3 71.42(8) . . ?
C40 C12 H12 124.3 . . ?
C12 C14 Fe3 68.84(8) . . ?
C12 C14 C24 125.63(13) . . ?
C12 C14 C26 105.32(13) . . ?
C24 C14 Fe3 138.17(10) . . ?
C26 C14 Fe3 68.76(8) . . ?
C26 C14 C24 127.28(14) . . ?
C26 C16 Fe3 68.22(8) . . ?
C26 C16 C34 118.17(13) . . ?
C26 C16 C40 106.49(13) . . ?
C34 C16 Fe3 140.16(10) . . ?
C40 C16 Fe3 69.31(8) . . ?
C40 C16 C34 132.92(14) . . ?
C20 C18 Fe2 70.17(8) . . ?
C20 C18 C3 126.23(14) . . ?
C28 C18 Fe2 70.44(8) . . ?
C28 C18 C20 107.71(13) . . ?
C28 C18 C3 125.39(14) . . ?
C3 C18 Fe2 132.08(11) . . ?
C18 C20 Fe2 70.68(9) . . ?
C18 C20 C30 107.98(13) . . ?
C18 C20 C37 125.60(14) . . ?
C30 C20 Fe2 70.67(8) . . ?
C30 C20 C37 125.81(14) . . ?
C37 C20 Fe2 131.21(10) . . ?
C8 C22 C27 112.30(13) . . ?
C8 C22 C5 106.17(13) . . ?
C8 C22 C41 111.61(13) . . ?
C27 C22 C5 108.32(14) . . ?
C27 C22 C41 109.72(13) . . ?
C41 C22 C5 108.54(13) . . ?
C14 C24 C11 112.79(13) . . ?
C14 C24 C2 111.77(13) . . ?
C14 C24 C43 105.55(12) . . ?
C11 C24 C2 109.51(14) . . ?
C11 C24 C43 108.23(13) . . ?
C2 C24 C43 108.80(13) . . ?
Fe3 C26 H26 122.2 . . ?
C14 C26 Fe3 72.28(8) . . ?
C14 C26 C16 110.74(13) . . ?
C14 C26 H26 124.6 . . ?
C16 C26 Fe3 72.42(8) . . ?
C16 C26 H26 124.6 . . ?
C18 C28 Fe2 70.52(8) . . ?
C18 C28 C23 128.21(14) . . ?
C32 C28 Fe2 70.59(8) . . ?
C32 C28 C18 108.18(13) . . ?
C32 C28 C23 123.03(14) . . ?
C23 C28 Fe2 131.31(11) . . ?
C20 C30 Fe2 70.15(8) . . ?
C20 C30 C13 125.94(14) . . ?
C32 C30 Fe2 70.56(8) . . ?
C32 C30 C20 107.88(13) . . ?
C32 C30 C13 125.50(14) . . ?
C13 C30 Fe2 132.16(11) . . ?
C28 C32 Fe2 70.50(8) . . ?
C28 C32 C42 122.97(14) . . ?
C30 C32 Fe2 70.56(8) . . ?
C30 C32 C28 108.25(13) . . ?
C30 C32 C42 128.24(14) . . ?
C42 C32 Fe2 131.17(11) . . ?
C15 C34 C16 105.98(12) . . ?
C19 C34 C16 116.93(13) . . ?
C19 C34 C15 108.66(13) . . ?
C19 C34 C39 106.57(13) . . ?
C39 C34 C16 110.80(13) . . ?
C39 C34 C15 107.56(13) . . ?
C10 C36 C29 115.68(13) . . ?
C10 C36 C33 107.94(13) . . ?
C7 C36 C10 110.39(13) . . ?
C7 C36 C29 106.14(13) . . ?
C7 C36 C33 106.74(13) . . ?
C29 C36 C33 109.61(13) . . ?
C25 C38 C4 105.86(12) . . ?
C17 C38 C4 110.74(13) . . ?
C17 C38 C25 107.74(13) . . ?
C9 C38 C4 117.18(13) . . ?
C9 C38 C25 108.53(13) . . ?
C9 C38 C17 106.46(13) . . ?
C12 C40 Fe3 69.11(8) . . ?
C12 C40 C16 105.87(13) . . ?
C12 C40 C44 120.23(13) . . ?
C16 C40 Fe3 71.10(8) . . ?
C16 C40 C44 133.10(14) . . ?
C44 C40 Fe3 131.64(10) . . ?
C32 C42 H42A 109.5 . . ?
C32 C42 H42B 109.5 . . ?
C32 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C44 C31 110.40(13) . . ?
C40 C44 C35 108.16(13) . . ?
C40 C44 C21 115.35(13) . . ?
C31 C44 C35 106.80(13) . . ?
C31 C44 C21 106.29(13) . . ?
C35 C44 C21 109.51(13) . . ?
C24 C11 H11A 109.5 . . ?
C24 C11 H11B 109.5 . . ?
C24 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C28 C23 H23A 109.5 . . ?
C28 C23 H23B 109.5 . . ?
C28 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C3 H3A 109.5 . . ?
C18 C3 H3B 109.5 . . ?
C18 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C38 C25 H25A 109.5 . . ?
C38 C25 H25B 109.5 . . ?
C38 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 C13 H13A 109.5 . . ?
C30 C13 H13B 109.5 . . ?
C30 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C7 H7A 109.5 . . ?
C36 C7 H7B 109.5 . . ?
C36 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C36 C29 H29A 109.5 . . ?
C36 C29 H29B 109.5 . . ?
C36 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C15 H15A 109.5 . . ?
C34 C15 H15B 109.5 . . ?
C34 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C44 C31 H31A 109.5 . . ?
C44 C31 H31B 109.5 . . ?
C44 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C2 H2A 109.5 . . ?
C24 C2 H2B 109.5 . . ?
C24 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C36 C33 H33A 109.5 . . ?
C36 C33 H33B 109.5 . . ?
C36 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C38 C17 H17A 109.5 . . ?
C38 C17 H17B 109.5 . . ?
C38 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 . . ?
C38 C9 H9A 109.5 . . ?
C38 C9 H9B 109.5 . . ?
C38 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C20 C37 H37A 109.5 . . ?
C20 C37 H37B 109.5 . . ?
C20 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C19 H19A 109.5 . . ?
C34 C19 H19B 109.5 . . ?
C34 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C22 C5 H5A 109.5 . . ?
C22 C5 H5B 109.5 . . ?
C22 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C22 C41 H41A 109.5 . . ?
C22 C41 H41B 109.5 . . ?
C22 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C21 H21A 109.5 . . ?
C44 C21 H21B 109.5 . . ?
C44 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C43 H43A 109.5 . . ?
C24 C43 H43B 109.5 . . ?
C24 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C8 C6 -59.45(10) . . . . ?
Fe1 C1 C8 C22 133.31(14) . . . . ?
Fe1 C1 C10 C4 62.13(9) . . . . ?
Fe1 C1 C10 C36 -126.35(13) . . . . ?
Fe1 C4 C6 C8 62.48(10) . . . . ?
Fe1 C4 C10 C1 -60.60(9) . . . . ?
Fe1 C4 C10 C36 129.48(17) . . . . ?
Fe1 C4 C38 C25 167.90(14) . . . . ?
Fe1 C4 C38 C17 51.4(2) . . . . ?
Fe1 C4 C38 C9 -71.0(2) . . . . ?
Fe1 C6 C8 C1 59.35(10) . . . . ?
Fe1 C6 C8 C22 -133.69(15) . . . . ?
Fe1 C8 C22 C27 -62.0(2) . . . . ?
Fe1 C8 C22 C5 179.82(13) . . . . ?
Fe1 C8 C22 C41 61.7(2) . . . . ?
Fe1 C10 C36 C7 -72.87(17) . . . . ?
Fe1 C10 C36 C29 47.6(2) . . . . ?
Fe1 C10 C36 C33 170.81(11) . . . . ?
Fe3 C12 C14 C24 -134.88(14) . . . . ?
Fe3 C12 C14 C26 59.41(9) . . . . ?
Fe3 C12 C40 C16 -62.03(9) . . . . ?
Fe3 C12 C40 C44 126.93(13) . . . . ?
Fe3 C14 C24 C11 59.5(2) . . . . ?
Fe3 C14 C24 C2 -64.4(2) . . . . ?
Fe3 C14 C24 C43 177.51(13) . . . . ?
Fe3 C14 C26 C16 62.61(10) . . . . ?
Fe3 C16 C26 C14 -62.53(10) . . . . ?
Fe3 C16 C34 C15 -167.94(14) . . . . ?
Fe3 C16 C34 C19 70.8(2) . . . . ?
Fe3 C16 C34 C39 -51.5(2) . . . . ?
Fe3 C16 C40 C12 60.72(9) . . . . ?
Fe3 C16 C40 C44 -129.90(16) . . . . ?
Fe3 C40 C44 C31 74.35(17) . . . . ?
Fe3 C40 C44 C35 -169.12(11) . . . . ?
Fe3 C40 C44 C21 -46.1(2) . . . . ?
Fe2 C18 C20 C30 -61.15(10) . . . . ?
Fe2 C18 C20 C37 127.41(15) . . . . ?
Fe2 C18 C28 C32 60.84(10) . . . . ?
Fe2 C18 C28 C23 -127.78(16) . . . . ?
Fe2 C20 C30 C32 -60.77(10) . . . . ?
Fe2 C20 C30 C13 128.30(15) . . . . ?
Fe2 C28 C32 C30 60.76(10) . . . . ?
Fe2 C28 C32 C42 -127.06(15) . . . . ?
Fe2 C30 C32 C28 -60.72(10) . . . . ?
Fe2 C30 C32 C42 127.63(16) . . . . ?
C1 C8 C22 C27 -158.63(14) . . . . ?
C1 C8 C22 C5 83.16(18) . . . . ?
C1 C8 C22 C41 -34.9(2) . . . . ?
C1 C10 C36 C7 14.63(19) . . . . ?
C1 C10 C36 C29 135.15(14) . . . . ?
C1 C10 C36 C33 -101.69(16) . . . . ?
C4 C6 C8 Fe1 -62.73(10) . . . . ?
C4 C6 C8 C1 -3.38(16) . . . . ?
C4 C6 C8 C22 163.58(14) . . . . ?
C4 C10 C36 C7 -176.61(15) . . . . ?
C4 C10 C36 C29 -56.1(2) . . . . ?
C4 C10 C36 C33 67.1(2) . . . . ?
C6 C4 C10 Fe1 58.15(9) . . . . ?
C6 C4 C10 C1 -2.44(15) . . . . ?
C6 C4 C10 C36 -172.36(15) . . . . ?
C6 C4 C38 C25 78.60(17) . . . . ?
C6 C4 C38 C17 -37.90(18) . . . . ?
C6 C4 C38 C9 -160.25(14) . . . . ?
C6 C8 C22 C27 36.9(2) . . . . ?
C6 C8 C22 C5 -81.28(18) . . . . ?
C6 C8 C22 C41 160.62(15) . . . . ?
C8 C1 C10 Fe1 -61.70(10) . . . . ?
C8 C1 C10 C4 0.43(16) . . . . ?
C8 C1 C10 C36 171.95(13) . . . . ?
C10 C1 C8 Fe1 61.22(10) . . . . ?
C10 C1 C8 C6 1.78(16) . . . . ?
C10 C1 C8 C22 -165.46(13) . . . . ?
C10 C4 C6 Fe1 -58.79(9) . . . . ?
C10 C4 C6 C8 3.69(16) . . . . ?
C10 C4 C38 C25 -81.20(19) . . . . ?
C10 C4 C38 C17 162.29(15) . . . . ?
C10 C4 C38 C9 39.9(2) . . . . ?
C12 C14 C24 C11 157.28(14) . . . . ?
C12 C14 C24 C2 33.4(2) . . . . ?
C12 C14 C24 C43 -84.74(17) . . . . ?
C12 C14 C26 Fe3 -59.47(10) . . . . ?
C12 C14 C26 C16 3.14(16) . . . . ?
C12 C40 C44 C31 -13.70(19) . . . . ?
C12 C40 C44 C35 102.83(16) . . . . ?
C12 C40 C44 C21 -134.19(14) . . . . ?
C14 C12 C40 Fe3 61.48(10) . . . . ?
C14 C12 C40 C16 -0.55(16) . . . . ?
C14 C12 C40 C44 -171.59(12) . . . . ?
C16 C40 C44 C31 178.14(15) . . . . ?
C16 C40 C44 C35 -65.3(2) . . . . ?
C16 C40 C44 C21 57.7(2) . . . . ?
C18 C20 C30 Fe2 61.15(10) . . . . ?
C18 C20 C30 C32 0.38(17) . . . . ?
C18 C20 C30 C13 -170.55(14) . . . . ?
C18 C28 C32 Fe2 -60.80(10) . . . . ?
C18 C28 C32 C30 -0.04(17) . . . . ?
C18 C28 C32 C42 172.14(14) . . . . ?
C20 C18 C28 Fe2 -60.57(10) . . . . ?
C20 C18 C28 C32 0.27(17) . . . . ?
C20 C18 C28 C23 171.65(15) . . . . ?
C20 C30 C32 Fe2 60.51(10) . . . . ?
C20 C30 C32 C28 -0.21(17) . . . . ?
C20 C30 C32 C42 -171.86(14) . . . . ?
C24 C14 C26 Fe3 135.14(15) . . . . ?
C24 C14 C26 C16 -162.25(14) . . . . ?
C26 C14 C24 C11 -40.1(2) . . . . ?
C26 C14 C24 C2 -164.03(15) . . . . ?
C26 C14 C24 C43 77.85(18) . . . . ?
C26 C16 C34 C15 -78.81(16) . . . . ?
C26 C16 C34 C19 159.94(13) . . . . ?
C26 C16 C34 C39 37.58(18) . . . . ?
C26 C16 C40 Fe3 -58.31(9) . . . . ?
C26 C16 C40 C12 2.41(15) . . . . ?
C26 C16 C40 C44 171.79(15) . . . . ?
C28 C18 C20 Fe2 60.75(10) . . . . ?
C28 C18 C20 C30 -0.40(17) . . . . ?
C28 C18 C20 C37 -171.84(14) . . . . ?
C34 C16 C26 Fe3 -136.38(12) . . . . ?
C34 C16 C26 C14 161.09(12) . . . . ?
C34 C16 C40 Fe3 140.32(16) . . . . ?
C34 C16 C40 C12 -158.96(15) . . . . ?
C34 C16 C40 C44 10.4(3) . . . . ?
C38 C4 C6 Fe1 136.54(12) . . . . ?
C38 C4 C6 C8 -160.98(12) . . . . ?
C38 C4 C10 Fe1 -140.33(16) . . . . ?
C38 C4 C10 C1 159.07(15) . . . . ?
C38 C4 C10 C36 -10.8(3) . . . . ?
C40 C12 C14 Fe3 -60.97(10) . . . . ?
C40 C12 C14 C24 164.15(13) . . . . ?
C40 C12 C14 C26 -1.56(16) . . . . ?
C40 C16 C26 Fe3 59.01(9) . . . . ?
C40 C16 C26 C14 -3.52(16) . . . . ?
C40 C16 C34 C15 80.86(19) . . . . ?
C40 C16 C34 C19 -40.4(2) . . . . ?
C40 C16 C34 C39 -162.75(15) . . . . ?
C23 C28 C32 Fe2 127.28(15) . . . . ?
C23 C28 C32 C30 -171.96(14) . . . . ?
C23 C28 C32 C42 0.2(2) . . . . ?
C3 C18 C20 Fe2 -128.24(15) . . . . ?
C3 C18 C20 C30 170.61(14) . . . . ?
C3 C18 C20 C37 -0.8(2) . . . . ?
C3 C18 C28 Fe2 128.32(15) . . . . ?
C3 C18 C28 C32 -170.83(14) . . . . ?
C3 C18 C28 C23 0.5(3) . . . . ?
C13 C30 C32 Fe2 -128.51(15) . . . . ?
C13 C30 C32 C28 170.77(14) . . . . ?
C13 C30 C32 C42 -0.9(2) . . . . ?
C37 C20 C30 Fe2 -127.43(15) . . . . ?
C37 C20 C30 C32 171.80(14) . . . . ?
C37 C20 C30 C13 0.9(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
;
####################################################################### 
# 
# 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_sd521_f1_abs
_database_code_depnum_ccdc_archive 'CCDC 2347425'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H73 As5 Fe3'
_chemical_formula_sum            'C44 H73 As5 Fe3'
_chemical_formula_weight         1144.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.3773(2)
_cell_length_b                   10.87080(10)
_cell_length_c                   22.7856(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.2280(10)
_cell_angle_gamma                90
_cell_volume                     4608.48(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17143
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.3440
_cell_measurement_theta_min      2.6310
_shelx_estimated_absorpt_T_max   0.593
_shelx_estimated_absorpt_T_min   0.215
_exptl_absorpt_coefficient_mu    11.670
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0152
0 0 -1 0.0324
-6 6 3 0.0580
13 0 -4 0.0314
-11 -3 3 0.0544
13 0 -4 0.0277
1 5 10 0.0465
-12 0 7 0.0181
-3 -7 1 0.1001
-3 0 -13 0.0267
-5 0 -11 0.0219
-6 0 -10 0.0171
-9 0 -8 0.0172

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40677
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.487
_diffrn_reflns_theta_min         2.653
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  36.00   0.50    0.10    --   60.52 -30.00 150.00   50
  2  ω     16.00  42.00   0.50    0.10    --   60.52  -7.00  33.00   52
  3  ω     11.00  39.00   0.50    0.10    --   60.52 -30.00   0.00   56
  4  ω     12.00  39.00   0.50    0.10    --   60.52 -30.00 -90.00   54
  5  ω     54.00  79.00   0.50    0.10    --   74.57   7.00-151.00   50
  6  ω     62.00  95.00   0.50    0.10    --   60.52  30.00-120.00   66
  7  ω     36.00 105.00   0.50    0.10    --   60.52   7.00-151.00  138
  8  ω     40.00 107.00   0.50    0.10    --   74.02   7.00-151.00  134
  9  ω     96.00 122.00   0.50    0.10    --   74.57  30.00-120.00   52
 10  ω     62.00 110.00   0.50    0.10    --   60.52  30.00 120.00   96
 11  ω     37.00  85.00   0.50    0.10    --   74.57 -95.00  60.00   96
 12  ω     23.00  71.00   0.50    0.10    --   60.52 -95.00 -60.00   96
 13  ω     44.00  70.00   0.50    0.10    --   60.52 -95.00 -90.00   52
 14  ω     38.00  79.00   0.50    0.10    --   74.02 -95.00-150.00   82
 15  ω     27.00  52.00   0.50    0.10    --   60.52-125.00-150.00   50
 16  ω     64.00  89.00   0.50    0.10    --   60.52-125.00-150.00   50
 17  ω     53.00  79.00   0.50    0.10    --   74.02 -95.00 -90.00   52
 18  ω     36.00  76.00   0.50    0.10    --   74.57 -95.00 120.00   80
 19  ω    -74.00 -23.00   0.50    0.10    --  -61.43 125.00   0.00  102
 20  ω   -118.00 -38.00   0.50    0.10    --  -79.42 139.00 -81.11  160
 21  ω    -99.00 -35.00   0.50    0.10    --  -75.00 125.00 -90.00  128
 22  ω   -100.00 -74.00   0.50    0.10    --  -75.11 125.00-150.00   52
 23  ω    -59.00 -31.00   0.50    0.10    --  -75.11 125.00-150.00   56
 24  ω   -115.00 -40.00   0.50    0.10    --  -75.11  -7.00  33.00  150
 25  ω   -124.00 -97.00   0.50    0.10    --  -75.11 -30.00  30.00   54
 26  ω   -118.00 -73.00   0.50    0.10    --  -75.11-125.00  60.00   90
 27  ω    -52.00 -26.00   0.50    0.10    --  -61.43  -7.00  33.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7899
_reflns_number_total             8821
_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 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.92a 64-bit (release 29-05-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_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         0.573
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.052
_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)+(0.0294P)²+3.1728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C18(H18), C20(H20), C34(H34)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C), C44(H44A,H44B,
 H44C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C13(H13A,H13B,H13C), C27(H27A,
 H27B,H27C), C7(H7A,H7B,H7C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C2(H2A,
 H2B,H2C), C33(H33A,H33B,H33C), C17(H17A,H17B,H17C), C35(H35A,H35B,H35C),
 C9(H9A,H9B,H9C), C37(H37A,H37B,H37C), C19(H19A,H19B,H19C), C39(H39A,H39B,H39C),
  C5(H5A,H5B,H5C), C41(H41A,H41B,H41C), C21(H21A,H21B,H21C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.37570(2) 0.57166(3) 0.74916(2) 0.01319(7) Uani 1 1 d . . . . .
As4 As 0.27923(2) 0.57155(3) 0.65241(2) 0.01316(7) Uani 1 1 d . . . . .
As5 As 0.42408(2) 0.78062(3) 0.63934(2) 0.01293(7) Uani 1 1 d . . . . .
As3 As 0.46900(2) 0.59220(3) 0.61082(2) 0.01483(7) Uani 1 1 d . . . . .
As2 As 0.39906(2) 0.45915(3) 0.65535(2) 0.01463(7) Uani 1 1 d . . . . .
Fe1 Fe 0.33681(2) 0.62197(4) 0.57770(2) 0.01150(9) Uani 1 1 d . . . . .
Fe3 Fe 0.47994(2) 0.62167(4) 0.72126(2) 0.01157(9) Uani 1 1 d . . . . .
Fe2 Fe 0.33981(2) 0.75574(4) 0.69292(2) 0.01149(9) Uani 1 1 d . . . . .
C1 C 0.23949(13) 0.5768(2) 0.50774(11) 0.0135(5) Uani 1 1 d . . . . .
C4 C 0.25851(13) 0.7046(2) 0.50586(11) 0.0136(5) Uani 1 1 d . . . . .
H4 H 0.230141 0.771741 0.512397 0.016 Uiso 1 1 calc R U . . .
C6 C 0.54337(13) 0.5767(2) 0.81288(11) 0.0143(5) Uani 1 1 d . . . . .
C8 C 0.56620(13) 0.5050(2) 0.76783(11) 0.0141(5) Uani 1 1 d . . . . .
C10 C 0.33142(13) 0.9500(2) 0.69816(12) 0.0143(5) Uani 1 1 d . . . . .
C12 C 0.29971(13) 0.5057(2) 0.49979(11) 0.0140(5) Uani 1 1 d . . . . .
C14 C 0.26266(14) 0.8991(2) 0.66763(12) 0.0147(5) Uani 1 1 d . . . . .
C16 C 0.35336(14) 0.8991(2) 0.75853(12) 0.0158(5) Uani 1 1 d . . . . .
C18 C 0.55077(13) 0.7041(2) 0.79810(11) 0.0142(5) Uani 1 1 d . . . . .
H18 H 0.536854 0.771833 0.818560 0.017 Uiso 1 1 calc R U . . .
C20 C 0.58948(13) 0.5918(2) 0.73006(12) 0.0156(5) Uani 1 1 d . . . . .
H20 H 0.607734 0.570347 0.696838 0.019 Uiso 1 1 calc R U . . .
C22 C 0.58161(13) 0.7142(2) 0.74892(12) 0.0149(5) Uani 1 1 d . . . . .
C24 C 0.25978(15) 0.3301(3) 0.42783(12) 0.0224(6) Uani 1 1 d . . . . .
H24A H 0.265736 0.387390 0.396410 0.034 Uiso 1 1 calc R U . . .
H24B H 0.209879 0.332512 0.429689 0.034 Uiso 1 1 calc R U . . .
H24C H 0.271545 0.246516 0.417620 0.034 Uiso 1 1 calc R U . . .
C26 C 0.32579(14) 0.7158(2) 0.49282(11) 0.0151(5) Uani 1 1 d . . . . .
C28 C 0.29864(14) 0.8182(2) 0.76544(12) 0.0150(5) Uani 1 1 d . . . . .
C30 C 0.41750(14) 0.9384(3) 0.80905(13) 0.0209(6) Uani 1 1 d . . . . .
H30A H 0.434171 0.869342 0.837090 0.031 Uiso 1 1 calc R U . . .
H30B H 0.404138 1.007258 0.831388 0.031 Uiso 1 1 calc R U . . .
H30C H 0.456088 0.964207 0.791661 0.031 Uiso 1 1 calc R U . . .
C32 C 0.24260(13) 0.8177(2) 0.70935(12) 0.0147(5) Uani 1 1 d . . . . .
C34 C 0.35098(14) 0.5935(2) 0.49050(11) 0.0149(5) Uani 1 1 d . . . . .
H34 H 0.395744 0.572733 0.483709 0.018 Uiso 1 1 calc R U . . .
C36 C 0.17155(14) 0.7549(2) 0.70114(13) 0.0188(6) Uani 1 1 d . . . . .
H36A H 0.179582 0.670019 0.715912 0.028 Uiso 1 1 calc R U . . .
H36B H 0.144871 0.754769 0.657716 0.028 Uiso 1 1 calc R U . . .
H36C H 0.143791 0.799035 0.724438 0.028 Uiso 1 1 calc R U . . .
C38 C 0.35483(14) 0.8302(2) 0.46905(12) 0.0174(6) Uani 1 1 d . . . . .
C40 C 0.15928(14) 0.5449(2) 0.49920(12) 0.0176(6) Uani 1 1 d . . . . .
C42 C 0.31050(14) 0.3675(2) 0.49049(12) 0.0171(6) Uani 1 1 d . . . . .
C44 C 0.14231(15) 0.4191(3) 0.52205(13) 0.0232(6) Uani 1 1 d . . . . .
H44A H 0.158974 0.353999 0.499541 0.035 Uiso 1 1 calc R U . . .
H44B H 0.090302 0.411394 0.515453 0.035 Uiso 1 1 calc R U . . .
H44C H 0.166783 0.411342 0.565769 0.035 Uiso 1 1 calc R U . . .
C11 C 0.61327(15) 0.5533(3) 0.92097(13) 0.0232(6) Uani 1 1 d . . . . .
H11A H 0.611903 0.538194 0.963035 0.035 Uiso 1 1 calc R U . . .
H11B H 0.633060 0.635368 0.918212 0.035 Uiso 1 1 calc R U . . .
H11C H 0.643666 0.491265 0.909274 0.035 Uiso 1 1 calc R U . . .
C23 C 0.61619(14) 0.8280(2) 0.73027(12) 0.0173(6) Uani 1 1 d . . . . .
C3 C 0.53598(14) 0.5455(2) 0.87727(12) 0.0174(6) Uani 1 1 d . . . . .
C25 C 0.29240(15) 0.7552(2) 0.82188(12) 0.0190(6) Uani 1 1 d . . . . .
H25A H 0.256333 0.797373 0.837355 0.029 Uiso 1 1 calc R U . . .
H25B H 0.338962 0.757329 0.853026 0.029 Uiso 1 1 calc R U . . .
H25C H 0.277784 0.669523 0.812360 0.029 Uiso 1 1 calc R U . . .
C13 C 0.43630(14) 0.8217(3) 0.47767(13) 0.0240(6) Uani 1 1 d . . . . .
H13A H 0.461527 0.820199 0.521419 0.036 Uiso 1 1 calc R U . . .
H13B H 0.452173 0.893224 0.458692 0.036 Uiso 1 1 calc R U . . .
H13C H 0.447118 0.746277 0.458408 0.036 Uiso 1 1 calc R U . . .
C27 C 0.21518(14) 0.9383(3) 0.60675(12) 0.0199(6) Uani 1 1 d . . . . .
H27A H 0.244845 0.968245 0.581275 0.030 Uiso 1 1 calc R U . . .
H27B H 0.183152 1.004175 0.612454 0.030 Uiso 1 1 calc R U . . .
H27C H 0.186430 0.868019 0.586661 0.030 Uiso 1 1 calc R U . . .
C7 C 0.12265(15) 0.5526(3) 0.42945(12) 0.0227(6) Uani 1 1 d . . . . .
H7A H 0.129660 0.635011 0.414690 0.034 Uiso 1 1 calc R U . . .
H7B H 0.071104 0.536188 0.421361 0.034 Uiso 1 1 calc R U . . .
H7C H 0.144046 0.491355 0.408233 0.034 Uiso 1 1 calc R U . . .
C29 C 0.57851(15) 0.9469(2) 0.73961(13) 0.0215(6) Uani 1 1 d . . . . .
H29A H 0.528669 0.945631 0.713863 0.032 Uiso 1 1 calc R U . . .
H29B H 0.603646 1.017442 0.728349 0.032 Uiso 1 1 calc R U . . .
H29C H 0.579056 0.954007 0.782619 0.032 Uiso 1 1 calc R U . . .
C15 C 0.57914(14) 0.3662(2) 0.76145(12) 0.0169(6) Uani 1 1 d . . . . .
C31 C 0.64544(15) 0.3287(3) 0.81371(13) 0.0247(6) Uani 1 1 d . . . . .
H31A H 0.661353 0.246481 0.805581 0.037 Uiso 1 1 calc R U . . .
H31B H 0.632761 0.327897 0.852443 0.037 Uiso 1 1 calc R U . . .
H31C H 0.684313 0.387922 0.816312 0.037 Uiso 1 1 calc R U . . .
C2 C 0.59796(15) 0.3403(3) 0.70123(13) 0.0223(6) Uani 1 1 d . . . . .
H2A H 0.642836 0.382502 0.701774 0.033 Uiso 1 1 calc R U . . .
H2B H 0.559138 0.370457 0.666744 0.033 Uiso 1 1 calc R U . . .
H2C H 0.603885 0.251566 0.696886 0.033 Uiso 1 1 calc R U . . .
C33 C 0.36867(15) 1.0514(2) 0.67450(13) 0.0196(6) Uani 1 1 d . . . . .
H33A H 0.420707 1.044317 0.692578 0.029 Uiso 1 1 calc R U . . .
H33B H 0.352143 1.131069 0.685530 0.029 Uiso 1 1 calc R U . . .
H33C H 0.357504 1.045214 0.629919 0.029 Uiso 1 1 calc R U . . .
C17 C 0.12271(14) 0.6410(3) 0.53007(13) 0.0214(6) Uani 1 1 d . . . . .
H17A H 0.147457 0.644293 0.573882 0.032 Uiso 1 1 calc R U . . .
H17B H 0.072319 0.618096 0.524204 0.032 Uiso 1 1 calc R U . . .
H17C H 0.125051 0.721959 0.511766 0.032 Uiso 1 1 calc R U . . .
C35 C 0.38746(14) 0.3424(3) 0.48722(13) 0.0227(6) Uani 1 1 d . . . . .
H35A H 0.394233 0.253666 0.483569 0.034 Uiso 1 1 calc R U . . .
H35B H 0.421937 0.373066 0.524448 0.034 Uiso 1 1 calc R U . . .
H35C H 0.395238 0.384431 0.451558 0.034 Uiso 1 1 calc R U . . .
C9 C 0.69374(14) 0.8321(3) 0.77339(14) 0.0252(6) Uani 1 1 d . . . . .
H9A H 0.692014 0.836741 0.815911 0.038 Uiso 1 1 calc R U . . .
H9B H 0.718650 0.904660 0.763848 0.038 Uiso 1 1 calc R U . . .
H9C H 0.719621 0.757650 0.767692 0.038 Uiso 1 1 calc R U . . .
C37 C 0.50450(16) 0.4196(3) 0.88569(13) 0.0232(6) Uani 1 1 d . . . . .
H37A H 0.535982 0.354558 0.878131 0.035 Uiso 1 1 calc R U . . .
H37B H 0.456662 0.411260 0.856767 0.035 Uiso 1 1 calc R U . . .
H37C H 0.500727 0.412462 0.927554 0.035 Uiso 1 1 calc R U . . .
C19 C 0.62038(16) 0.8209(3) 0.66438(13) 0.0231(6) Uani 1 1 d . . . . .
H19A H 0.644267 0.744225 0.658542 0.035 Uiso 1 1 calc R U . . .
H19B H 0.647827 0.891139 0.655978 0.035 Uiso 1 1 calc R U . . .
H19C H 0.571717 0.822630 0.636372 0.035 Uiso 1 1 calc R U . . .
C39 C 0.31637(16) 0.8334(3) 0.39988(13) 0.0231(6) Uani 1 1 d . . . . .
H39A H 0.324149 0.755213 0.381279 0.035 Uiso 1 1 calc R U . . .
H39B H 0.335815 0.900910 0.380829 0.035 Uiso 1 1 calc R U . . .
H39C H 0.264750 0.846089 0.393632 0.035 Uiso 1 1 calc R U . . .
C5 C 0.49051(14) 0.6422(3) 0.89869(12) 0.0210(6) Uani 1 1 d . . . . .
H5A H 0.487060 0.620378 0.939511 0.031 Uiso 1 1 calc R U . . .
H5B H 0.442234 0.644751 0.870053 0.031 Uiso 1 1 calc R U . . .
H5C H 0.513218 0.723111 0.900182 0.031 Uiso 1 1 calc R U . . .
C41 C 0.51526(14) 0.2818(2) 0.76158(13) 0.0214(6) Uani 1 1 d . . . . .
H41A H 0.533305 0.204253 0.782101 0.032 Uiso 1 1 calc R U . . .
H41B H 0.487296 0.264990 0.719380 0.032 Uiso 1 1 calc R U . . .
H41C H 0.484564 0.322537 0.783338 0.032 Uiso 1 1 calc R U . . .
C21 C 0.29804(15) 0.2820(2) 0.54072(12) 0.0204(6) Uani 1 1 d . . . . .
H21A H 0.262330 0.318942 0.558469 0.031 Uiso 1 1 calc R U . . .
H21B H 0.343372 0.270737 0.572738 0.031 Uiso 1 1 calc R U . . .
H21C H 0.280530 0.201965 0.522827 0.031 Uiso 1 1 calc R U . . .
C43 C 0.33745(16) 0.9489(2) 0.49760(13) 0.0226(6) Uani 1 1 d . . . . .
H43A H 0.285321 0.955631 0.490497 0.034 Uiso 1 1 calc R U . . .
H43B H 0.354840 1.019374 0.478987 0.034 Uiso 1 1 calc R U . . .
H43C H 0.361001 0.947959 0.541662 0.034 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
As1 As4 2.4597(4) . ?
As1 As2 2.6096(4) . ?
As1 Fe3 2.3446(5) . ?
As1 Fe2 2.3732(5) . ?
As4 As2 2.6080(4) . ?
As4 Fe1 2.3463(5) . ?
As4 Fe2 2.3735(5) . ?
As5 As3 2.3857(4) . ?
As5 Fe1 2.5456(5) . ?
As5 Fe3 2.5517(5) . ?
As5 Fe2 2.3117(5) . ?
As3 As2 2.3932(4) . ?
As3 Fe1 2.4810(5) . ?
As3 Fe3 2.4863(5) . ?
As2 Fe1 2.5545(5) . ?
As2 Fe3 2.5528(5) . ?
Fe1 C1 2.158(2) . ?
Fe1 C4 2.098(2) . ?
Fe1 C12 2.134(2) . ?
Fe1 C26 2.144(3) . ?
Fe1 C34 2.103(3) . ?
Fe3 C6 2.162(3) . ?
Fe3 C8 2.130(2) . ?
Fe3 C18 2.100(2) . ?
Fe3 C20 2.101(2) . ?
Fe3 C22 2.144(3) . ?
Fe2 C10 2.124(3) . ?
Fe2 C14 2.125(2) . ?
Fe2 C16 2.124(3) . ?
Fe2 C28 2.137(3) . ?
Fe2 C32 2.130(2) . ?
C1 C4 1.442(3) . ?
C1 C12 1.453(4) . ?
C1 C40 1.551(3) . ?
C4 H4 0.9500 . ?
C4 C26 1.421(4) . ?
C6 C8 1.453(4) . ?
C6 C18 1.442(4) . ?
C6 C3 1.551(4) . ?
C8 C20 1.432(4) . ?
C8 C15 1.543(4) . ?
C10 C14 1.431(4) . ?
C10 C16 1.433(4) . ?
C10 C33 1.498(4) . ?
C12 C34 1.436(4) . ?
C12 C42 1.539(4) . ?
C14 C32 1.430(4) . ?
C14 C27 1.496(4) . ?
C16 C28 1.420(4) . ?
C16 C30 1.501(4) . ?
C18 H18 0.9500 . ?
C18 C22 1.414(4) . ?
C20 H20 0.9500 . ?
C20 C22 1.420(4) . ?
C22 C23 1.522(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C42 1.545(3) . ?
C26 C34 1.423(4) . ?
C26 C38 1.525(4) . ?
C28 C32 1.427(4) . ?
C28 C25 1.491(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C36 1.501(3) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 C13 1.538(4) . ?
C38 C39 1.544(4) . ?
C38 C43 1.524(4) . ?
C40 C44 1.531(4) . ?
C40 C7 1.551(4) . ?
C40 C17 1.539(4) . ?
C42 C35 1.538(4) . ?
C42 C21 1.545(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C3 1.552(4) . ?
C23 C29 1.529(4) . ?
C23 C9 1.549(3) . ?
C23 C19 1.528(4) . ?
C3 C37 1.532(4) . ?
C3 C5 1.536(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 1.543(3) . ?
C15 C2 1.541(4) . ?
C15 C41 1.541(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 . ?

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
As4 As1 As2 61.840(11) . . ?
Fe3 As1 As4 104.690(15) . . ?
Fe3 As1 As2 61.758(13) . . ?
Fe3 As1 Fe2 78.620(16) . . ?
Fe2 As1 As4 58.794(13) . . ?
Fe2 As1 As2 92.558(14) . . ?
As1 As4 As2 61.906(11) . . ?
Fe1 As4 As1 104.704(15) . . ?
Fe1 As4 As2 61.811(13) . . ?
Fe1 As4 Fe2 78.541(16) . . ?
Fe2 As4 As1 58.783(13) . . ?
Fe2 As4 As2 92.593(14) . . ?
As3 As5 Fe1 60.309(13) . . ?
As3 As5 Fe3 60.361(13) . . ?
Fe1 As5 Fe3 91.456(15) . . ?
Fe2 As5 As3 114.128(17) . . ?
Fe2 As5 Fe1 75.742(15) . . ?
Fe2 As5 Fe3 75.661(15) . . ?
As5 As3 As2 96.336(14) . . ?
As5 As3 Fe1 63.039(13) . . ?
As5 As3 Fe3 63.128(13) . . ?
As2 As3 Fe1 63.184(13) . . ?
As2 As3 Fe3 63.057(13) . . ?
Fe1 As3 Fe3 94.575(16) . . ?
As4 As2 As1 56.254(10) . . ?
As3 As2 As1 108.210(14) . . ?
As3 As2 As4 108.157(14) . . ?
As3 As2 Fe1 60.087(13) . . ?
As3 As2 Fe3 60.255(13) . . ?
Fe1 As2 As1 94.946(14) . . ?
Fe1 As2 As4 54.052(12) . . ?
Fe3 As2 As1 54.010(12) . . ?
Fe3 As2 As4 94.972(14) . . ?
Fe3 As2 Fe1 91.226(15) . . ?
As4 Fe1 As5 97.767(17) . . ?
As4 Fe1 As3 114.122(18) . . ?
As4 Fe1 As2 64.138(13) . . ?
As5 Fe1 As2 88.562(15) . . ?
As3 Fe1 As5 56.651(12) . . ?
As3 Fe1 As2 56.729(12) . . ?
C1 Fe1 As4 89.33(7) . . ?
C1 Fe1 As5 150.51(7) . . ?
C1 Fe1 As3 144.06(7) . . ?
C1 Fe1 As2 119.99(7) . . ?
C4 Fe1 As4 106.22(7) . . ?
C4 Fe1 As5 111.37(7) . . ?
C4 Fe1 As3 138.88(7) . . ?
C4 Fe1 As2 159.36(7) . . ?
C4 Fe1 C1 39.57(10) . . ?
C4 Fe1 C12 66.59(10) . . ?
C4 Fe1 C26 39.13(10) . . ?
C4 Fe1 C34 65.34(10) . . ?
C12 Fe1 As4 110.32(7) . . ?
C12 Fe1 As5 151.39(7) . . ?
C12 Fe1 As3 104.77(7) . . ?
C12 Fe1 As2 98.62(7) . . ?
C12 Fe1 C1 39.56(9) . . ?
C12 Fe1 C26 66.80(10) . . ?
C26 Fe1 As4 144.89(7) . . ?
C26 Fe1 As5 93.36(7) . . ?
C26 Fe1 As3 99.82(7) . . ?
C26 Fe1 As2 149.69(7) . . ?
C26 Fe1 C1 66.17(9) . . ?
C34 Fe1 As4 149.91(7) . . ?
C34 Fe1 As5 112.27(7) . . ?
C34 Fe1 As3 82.64(7) . . ?
C34 Fe1 As2 113.04(7) . . ?
C34 Fe1 C1 65.58(10) . . ?
C34 Fe1 C12 39.61(10) . . ?
C34 Fe1 C26 39.12(10) . . ?
As1 Fe3 As5 97.696(16) . . ?
As1 Fe3 As3 114.102(18) . . ?
As1 Fe3 As2 64.232(13) . . ?
As5 Fe3 As2 88.464(15) . . ?
As3 Fe3 As5 56.510(12) . . ?
As3 Fe3 As2 56.689(12) . . ?
C6 Fe3 As1 89.21(7) . . ?
C6 Fe3 As5 150.44(7) . . ?
C6 Fe3 As3 144.38(7) . . ?
C6 Fe3 As2 120.10(7) . . ?
C8 Fe3 As1 110.02(7) . . ?
C8 Fe3 As5 151.76(7) . . ?
C8 Fe3 As3 105.10(7) . . ?
C8 Fe3 As2 98.53(7) . . ?
C8 Fe3 C6 39.56(10) . . ?
C8 Fe3 C22 66.69(10) . . ?
C18 Fe3 As1 106.55(7) . . ?
C18 Fe3 As5 111.45(7) . . ?
C18 Fe3 As3 138.58(7) . . ?
C18 Fe3 As2 159.49(7) . . ?
C18 Fe3 C6 39.51(9) . . ?
C18 Fe3 C8 66.40(10) . . ?
C18 Fe3 C20 65.08(10) . . ?
C18 Fe3 C22 38.90(10) . . ?
C20 Fe3 As1 149.58(7) . . ?
C20 Fe3 As5 112.65(7) . . ?
C20 Fe3 As3 82.81(7) . . ?
C20 Fe3 As2 112.77(7) . . ?
C20 Fe3 C6 65.56(10) . . ?
C20 Fe3 C8 39.57(10) . . ?
C20 Fe3 C22 39.06(10) . . ?
C22 Fe3 As1 145.04(7) . . ?
C22 Fe3 As5 93.68(7) . . ?
C22 Fe3 As3 99.75(7) . . ?
C22 Fe3 As2 149.36(7) . . ?
C22 Fe3 C6 66.08(10) . . ?
As1 Fe2 As4 62.423(14) . . ?
As5 Fe2 As1 103.896(18) . . ?
As5 Fe2 As4 103.824(18) . . ?
C10 Fe2 As1 145.44(7) . . ?
C10 Fe2 As4 145.42(7) . . ?
C10 Fe2 As5 89.42(7) . . ?
C10 Fe2 C14 39.36(10) . . ?
C10 Fe2 C16 39.42(10) . . ?
C10 Fe2 C28 65.78(10) . . ?
C10 Fe2 C32 65.81(10) . . ?
C14 Fe2 As1 147.42(7) . . ?
C14 Fe2 As4 106.21(7) . . ?
C14 Fe2 As5 108.57(7) . . ?
C14 Fe2 C28 65.81(10) . . ?
C14 Fe2 C32 39.27(10) . . ?
C16 Fe2 As1 106.17(7) . . ?
C16 Fe2 As4 147.44(7) . . ?
C16 Fe2 As5 108.62(7) . . ?
C16 Fe2 C14 65.92(10) . . ?
C16 Fe2 C28 38.93(10) . . ?
C16 Fe2 C32 65.53(10) . . ?
C28 Fe2 As1 88.09(7) . . ?
C28 Fe2 As4 108.53(7) . . ?
C28 Fe2 As5 147.44(7) . . ?
C32 Fe2 As1 108.17(7) . . ?
C32 Fe2 As4 88.25(7) . . ?
C32 Fe2 As5 147.76(7) . . ?
C32 Fe2 C28 39.09(10) . . ?
C4 C1 Fe1 67.95(13) . . ?
C4 C1 C12 106.8(2) . . ?
C4 C1 C40 117.9(2) . . ?
C12 C1 Fe1 69.31(14) . . ?
C12 C1 C40 132.6(2) . . ?
C40 C1 Fe1 141.42(18) . . ?
Fe1 C4 H4 122.0 . . ?
C1 C4 Fe1 72.48(14) . . ?
C1 C4 H4 124.9 . . ?
C26 C4 Fe1 72.19(14) . . ?
C26 C4 C1 110.2(2) . . ?
C26 C4 H4 124.9 . . ?
C8 C6 Fe3 69.04(14) . . ?
C8 C6 C3 132.7(2) . . ?
C18 C6 Fe3 67.92(14) . . ?
C18 C6 C8 106.3(2) . . ?
C18 C6 C3 118.2(2) . . ?
C3 C6 Fe3 141.73(18) . . ?
C6 C8 Fe3 71.40(14) . . ?
C6 C8 C15 132.9(2) . . ?
C20 C8 Fe3 69.11(14) . . ?
C20 C8 C6 106.3(2) . . ?
C20 C8 C15 120.1(2) . . ?
C15 C8 Fe3 131.36(17) . . ?
C14 C10 Fe2 70.35(14) . . ?
C14 C10 C16 107.7(2) . . ?
C14 C10 C33 125.9(2) . . ?
C16 C10 Fe2 70.32(14) . . ?
C16 C10 C33 125.9(2) . . ?
C33 C10 Fe2 131.26(18) . . ?
C1 C12 Fe1 71.13(14) . . ?
C1 C12 C42 132.9(2) . . ?
C34 C12 Fe1 69.05(14) . . ?
C34 C12 C1 106.1(2) . . ?
C34 C12 C42 120.2(2) . . ?
C42 C12 Fe1 131.72(17) . . ?
C10 C14 Fe2 70.28(14) . . ?
C10 C14 C27 126.0(2) . . ?
C32 C14 Fe2 70.57(14) . . ?
C32 C14 C10 107.8(2) . . ?
C32 C14 C27 125.6(2) . . ?
C27 C14 Fe2 131.60(18) . . ?
C10 C16 Fe2 70.26(15) . . ?
C10 C16 C30 125.9(2) . . ?
C28 C16 Fe2 71.00(15) . . ?
C28 C16 C10 108.4(2) . . ?
C28 C16 C30 125.1(2) . . ?
C30 C16 Fe2 131.41(18) . . ?
Fe3 C18 H18 122.1 . . ?
C6 C18 Fe3 72.57(14) . . ?
C6 C18 H18 124.7 . . ?
C22 C18 Fe3 72.25(15) . . ?
C22 C18 C6 110.6(2) . . ?
C22 C18 H18 124.7 . . ?
Fe3 C20 H20 123.6 . . ?
C8 C20 Fe3 71.32(14) . . ?
C8 C20 H20 124.5 . . ?
C22 C20 Fe3 72.13(14) . . ?
C22 C20 C8 110.9(2) . . ?
C22 C20 H20 124.5 . . ?
C18 C22 Fe3 68.85(14) . . ?
C18 C22 C20 105.8(2) . . ?
C18 C22 C23 127.0(2) . . ?
C20 C22 Fe3 68.81(14) . . ?
C20 C22 C23 125.7(2) . . ?
C23 C22 Fe3 137.65(18) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C42 C24 H24A 109.5 . . ?
C42 C24 H24B 109.5 . . ?
C42 C24 H24C 109.5 . . ?
C4 C26 Fe1 68.68(14) . . ?
C4 C26 C34 105.8(2) . . ?
C4 C26 C38 126.5(2) . . ?
C34 C26 Fe1 68.89(14) . . ?
C34 C26 C38 125.8(2) . . ?
C38 C26 Fe1 139.00(18) . . ?
C16 C28 Fe2 70.07(15) . . ?
C16 C28 C32 107.9(2) . . ?
C16 C28 C25 128.5(2) . . ?
C32 C28 Fe2 70.21(14) . . ?
C32 C28 C25 123.1(2) . . ?
C25 C28 Fe2 131.23(18) . . ?
C16 C30 H30A 109.5 . . ?
C16 C30 H30B 109.5 . . ?
C16 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C32 Fe2 70.16(14) . . ?
C14 C32 C36 127.5(2) . . ?
C28 C32 Fe2 70.70(14) . . ?
C28 C32 C14 108.2(2) . . ?
C28 C32 C36 123.7(2) . . ?
C36 C32 Fe2 131.30(18) . . ?
Fe1 C34 H34 123.7 . . ?
C12 C34 Fe1 71.34(14) . . ?
C12 C34 H34 124.5 . . ?
C26 C34 Fe1 71.99(15) . . ?
C26 C34 C12 111.0(2) . . ?
C26 C34 H34 124.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26 C38 C13 111.9(2) . . ?
C26 C38 C39 105.1(2) . . ?
C13 C38 C39 108.5(2) . . ?
C43 C38 C26 113.0(2) . . ?
C43 C38 C13 109.7(2) . . ?
C43 C38 C39 108.4(2) . . ?
C1 C40 C7 105.8(2) . . ?
C44 C40 C1 117.4(2) . . ?
C44 C40 C7 108.4(2) . . ?
C44 C40 C17 106.3(2) . . ?
C17 C40 C1 111.4(2) . . ?
C17 C40 C7 107.1(2) . . ?
C12 C42 C24 108.0(2) . . ?
C12 C42 C21 115.5(2) . . ?
C24 C42 C21 109.6(2) . . ?
C35 C42 C12 110.5(2) . . ?
C35 C42 C24 106.5(2) . . ?
C35 C42 C21 106.5(2) . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
C22 C23 C29 112.6(2) . . ?
C22 C23 C9 105.7(2) . . ?
C22 C23 C19 112.4(2) . . ?
C29 C23 C9 107.7(2) . . ?
C19 C23 C29 109.8(2) . . ?
C19 C23 C9 108.4(2) . . ?
C6 C3 C11 105.5(2) . . ?
C37 C3 C6 117.3(2) . . ?
C37 C3 C11 108.4(2) . . ?
C37 C3 C5 106.7(2) . . ?
C5 C3 C6 111.3(2) . . ?
C5 C3 C11 107.2(2) . . ?
C28 C25 H25A 109.5 . . ?
C28 C25 H25B 109.5 . . ?
C28 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C38 C13 H13A 109.5 . . ?
C38 C13 H13B 109.5 . . ?
C38 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C27 H27A 109.5 . . ?
C14 C27 H27B 109.5 . . ?
C14 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C40 C7 H7A 109.5 . . ?
C40 C7 H7B 109.5 . . ?
C40 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C15 C8 107.9(2) . . ?
C2 C15 C8 110.3(2) . . ?
C2 C15 C31 106.6(2) . . ?
C2 C15 C41 106.4(2) . . ?
C41 C15 C8 115.5(2) . . ?
C41 C15 C31 109.7(2) . . ?
C15 C31 H31A 109.5 . . ?
C15 C31 H31B 109.5 . . ?
C15 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C2 H2A 109.5 . . ?
C15 C2 H2B 109.5 . . ?
C15 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C33 H33A 109.5 . . ?
C10 C33 H33B 109.5 . . ?
C10 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C40 C17 H17A 109.5 . . ?
C40 C17 H17B 109.5 . . ?
C40 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C42 C35 H35A 109.5 . . ?
C42 C35 H35B 109.5 . . ?
C42 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C23 C9 H9A 109.5 . . ?
C23 C9 H9B 109.5 . . ?
C23 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C37 H37A 109.5 . . ?
C3 C37 H37B 109.5 . . ?
C3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C19 H19A 109.5 . . ?
C23 C19 H19B 109.5 . . ?
C23 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 C41 H41A 109.5 . . ?
C15 C41 H41B 109.5 . . ?
C15 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C21 H21A 109.5 . . ?
C42 C21 H21B 109.5 . . ?
C42 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

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 C26 62.73(18) . . . . ?
Fe1 C1 C12 C34 -60.53(16) . . . . ?
Fe1 C1 C12 C42 130.0(3) . . . . ?
Fe1 C1 C40 C44 -70.9(4) . . . . ?
Fe1 C1 C40 C7 168.0(2) . . . . ?
Fe1 C1 C40 C17 51.9(4) . . . . ?
Fe1 C4 C26 C34 59.20(17) . . . . ?
Fe1 C4 C26 C38 -136.0(3) . . . . ?
Fe1 C12 C34 C26 -61.39(18) . . . . ?
Fe1 C12 C42 C24 170.01(19) . . . . ?
Fe1 C12 C42 C35 -73.9(3) . . . . ?
Fe1 C12 C42 C21 47.0(3) . . . . ?
Fe1 C26 C34 C12 61.01(18) . . . . ?
Fe1 C26 C38 C13 64.2(4) . . . . ?
Fe1 C26 C38 C39 -178.3(2) . . . . ?
Fe1 C26 C38 C43 -60.3(4) . . . . ?
Fe3 C6 C8 C20 60.65(16) . . . . ?
Fe3 C6 C8 C15 -129.7(3) . . . . ?
Fe3 C6 C18 C22 -62.65(18) . . . . ?
Fe3 C6 C3 C11 -167.9(2) . . . . ?
Fe3 C6 C3 C37 71.3(4) . . . . ?
Fe3 C6 C3 C5 -52.0(4) . . . . ?
Fe3 C8 C20 C22 61.56(18) . . . . ?
Fe3 C8 C15 C31 -171.8(2) . . . . ?
Fe3 C8 C15 C2 72.1(3) . . . . ?
Fe3 C8 C15 C41 -48.6(3) . . . . ?
Fe3 C18 C22 C20 -59.21(17) . . . . ?
Fe3 C18 C22 C23 134.5(3) . . . . ?
Fe3 C20 C22 C18 59.24(17) . . . . ?
Fe3 C20 C22 C23 -134.2(2) . . . . ?
Fe3 C22 C23 C29 63.2(3) . . . . ?
Fe3 C22 C23 C9 -179.6(2) . . . . ?
Fe3 C22 C23 C19 -61.4(4) . . . . ?
Fe2 C10 C14 C32 60.92(17) . . . . ?
Fe2 C10 C14 C27 -127.7(3) . . . . ?
Fe2 C10 C16 C28 -61.07(18) . . . . ?
Fe2 C10 C16 C30 127.4(3) . . . . ?
Fe2 C14 C32 C28 60.74(17) . . . . ?
Fe2 C14 C32 C36 -127.4(3) . . . . ?
Fe2 C16 C28 C32 -60.27(17) . . . . ?
Fe2 C16 C28 C25 127.4(3) . . . . ?
Fe2 C28 C32 C14 -60.40(17) . . . . ?
Fe2 C28 C32 C36 127.4(2) . . . . ?
C1 C4 C26 Fe1 -62.91(17) . . . . ?
C1 C4 C26 C34 -3.7(3) . . . . ?
C1 C4 C26 C38 161.1(2) . . . . ?
C1 C12 C34 Fe1 61.90(16) . . . . ?
C1 C12 C34 C26 0.5(3) . . . . ?
C1 C12 C42 C24 66.3(4) . . . . ?
C1 C12 C42 C35 -177.7(3) . . . . ?
C1 C12 C42 C21 -56.8(4) . . . . ?
C4 C1 C12 Fe1 57.81(16) . . . . ?
C4 C1 C12 C34 -2.7(3) . . . . ?
C4 C1 C12 C42 -172.2(3) . . . . ?
C4 C1 C40 C44 -159.9(2) . . . . ?
C4 C1 C40 C7 79.0(3) . . . . ?
C4 C1 C40 C17 -37.0(3) . . . . ?
C4 C26 C34 Fe1 -59.07(17) . . . . ?
C4 C26 C34 C12 1.9(3) . . . . ?
C4 C26 C38 C13 163.5(2) . . . . ?
C4 C26 C38 C39 -78.9(3) . . . . ?
C4 C26 C38 C43 39.0(4) . . . . ?
C6 C8 C20 Fe3 -62.16(16) . . . . ?
C6 C8 C20 C22 -0.6(3) . . . . ?
C6 C8 C15 C31 -68.0(3) . . . . ?
C6 C8 C15 C2 175.9(3) . . . . ?
C6 C8 C15 C41 55.1(4) . . . . ?
C6 C18 C22 Fe3 62.85(17) . . . . ?
C6 C18 C22 C20 3.6(3) . . . . ?
C6 C18 C22 C23 -162.7(2) . . . . ?
C8 C6 C18 Fe3 58.62(16) . . . . ?
C8 C6 C18 C22 -4.0(3) . . . . ?
C8 C6 C3 C11 79.6(3) . . . . ?
C8 C6 C3 C37 -41.2(4) . . . . ?
C8 C6 C3 C5 -164.5(3) . . . . ?
C8 C20 C22 Fe3 -61.07(17) . . . . ?
C8 C20 C22 C18 -1.8(3) . . . . ?
C8 C20 C22 C23 164.7(2) . . . . ?
C10 C14 C32 Fe2 -60.73(17) . . . . ?
C10 C14 C32 C28 0.0(3) . . . . ?
C10 C14 C32 C36 171.9(2) . . . . ?
C10 C16 C28 Fe2 60.61(18) . . . . ?
C10 C16 C28 C32 0.3(3) . . . . ?
C10 C16 C28 C25 -172.0(2) . . . . ?
C12 C1 C4 Fe1 -58.67(17) . . . . ?
C12 C1 C4 C26 4.1(3) . . . . ?
C12 C1 C40 C44 41.7(4) . . . . ?
C12 C1 C40 C7 -79.4(3) . . . . ?
C12 C1 C40 C17 164.5(3) . . . . ?
C14 C10 C16 Fe2 60.74(17) . . . . ?
C14 C10 C16 C28 -0.3(3) . . . . ?
C14 C10 C16 C30 -171.8(2) . . . . ?
C16 C10 C14 Fe2 -60.72(17) . . . . ?
C16 C10 C14 C32 0.2(3) . . . . ?
C16 C10 C14 C27 171.6(2) . . . . ?
C16 C28 C32 Fe2 60.19(18) . . . . ?
C16 C28 C32 C14 -0.2(3) . . . . ?
C16 C28 C32 C36 -172.4(2) . . . . ?
C18 C6 C8 Fe3 -57.91(16) . . . . ?
C18 C6 C8 C20 2.7(3) . . . . ?
C18 C6 C8 C15 172.4(2) . . . . ?
C18 C6 C3 C11 -78.4(3) . . . . ?
C18 C6 C3 C37 160.8(2) . . . . ?
C18 C6 C3 C5 37.5(3) . . . . ?
C18 C22 C23 C29 -35.8(3) . . . . ?
C18 C22 C23 C9 81.5(3) . . . . ?
C18 C22 C23 C19 -160.3(2) . . . . ?
C20 C8 C15 C31 100.5(3) . . . . ?
C20 C8 C15 C2 -15.7(3) . . . . ?
C20 C8 C15 C41 -136.4(2) . . . . ?
C20 C22 C23 C29 160.5(2) . . . . ?
C20 C22 C23 C9 -82.2(3) . . . . ?
C20 C22 C23 C19 36.0(3) . . . . ?
C30 C16 C28 Fe2 -127.8(3) . . . . ?
C30 C16 C28 C32 171.9(2) . . . . ?
C30 C16 C28 C25 -0.4(4) . . . . ?
C34 C12 C42 C24 -102.0(3) . . . . ?
C34 C12 C42 C35 14.0(3) . . . . ?
C34 C12 C42 C21 134.9(2) . . . . ?
C34 C26 C38 C13 -34.6(3) . . . . ?
C34 C26 C38 C39 83.0(3) . . . . ?
C34 C26 C38 C43 -159.1(2) . . . . ?
C38 C26 C34 Fe1 136.0(2) . . . . ?
C38 C26 C34 C12 -163.0(2) . . . . ?
C40 C1 C4 Fe1 137.7(2) . . . . ?
C40 C1 C4 C26 -159.5(2) . . . . ?
C40 C1 C12 Fe1 -142.0(3) . . . . ?
C40 C1 C12 C34 157.5(3) . . . . ?
C40 C1 C12 C42 -12.0(5) . . . . ?
C42 C12 C34 Fe1 -127.0(2) . . . . ?
C42 C12 C34 C26 171.6(2) . . . . ?
C3 C6 C8 Fe3 142.2(3) . . . . ?
C3 C6 C8 C20 -157.1(3) . . . . ?
C3 C6 C8 C15 12.5(5) . . . . ?
C3 C6 C18 Fe3 -138.1(2) . . . . ?
C3 C6 C18 C22 159.3(2) . . . . ?
C25 C28 C32 Fe2 -127.0(2) . . . . ?
C25 C28 C32 C14 172.6(2) . . . . ?
C25 C28 C32 C36 0.4(4) . . . . ?
C27 C14 C32 Fe2 127.8(3) . . . . ?
C27 C14 C32 C28 -171.4(2) . . . . ?
C27 C14 C32 C36 0.4(4) . . . . ?
C15 C8 C20 Fe3 126.6(2) . . . . ?
C15 C8 C20 C22 -171.8(2) . . . . ?
C33 C10 C14 Fe2 127.3(2) . . . . ?
C33 C10 C14 C32 -171.8(2) . . . . ?
C33 C10 C14 C27 -0.4(4) . . . . ?
C33 C10 C16 Fe2 -127.3(2) . . . . ?
C33 C10 C16 C28 171.7(2) . . . . ?
C33 C10 C16 C30 0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_sd530_f3_abs
_database_code_depnum_ccdc_archive 'CCDC 2347426'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H73 As5 Fe Ni2, 0.2[C2H3N]'
_chemical_formula_sum            'C44 H73 As5 Fe Ni2'
_chemical_formula_weight         1149.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4331(2)
_cell_length_b                   12.5276(2)
_cell_length_c                   17.9814(3)
_cell_angle_alpha                72.5910(10)
_cell_angle_beta                 70.5950(10)
_cell_angle_gamma                64.918(2)
_cell_volume                     2351.07(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26138
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      72.8450
_cell_measurement_theta_min      3.9540
_shelx_estimated_absorpt_T_max   0.400
_shelx_estimated_absorpt_T_min   0.137
_exptl_absorpt_coefficient_mu    7.484
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.085
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 0 0.1861
-6 -8 -5 0.1615
0 7 7 0.0754
-8 -4 0 0.1827
0 5 -6 0.0638
-6 -6 -8 0.1625
0 -5 6 0.0901
5 -2 -5 0.1321
6 8 5 0.1634
1 -6 -7 0.0846
1 -5 -8 0.0794
-2 3 9 0.1300
0 -3 -11 0.0796
-1 1 11 0.1096
0 -1 -11 0.0669
0 0 11 0.1046
0 0 -11 0.0646
0 0 -11 0.0628
0 0 11 0.1075
-5 -7 -9 0.1351
3 1 11 0.1785
5 0 10 0.2036
6 1 9 0.2200
6 3 -3 0.1667
2 -3 -8 0.0843
0 7 -3 0.0568
-6 -1 -9 0.1755
0 1 -11 0.0627
1 2 -9 0.0627

_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33114
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.011
_diffrn_reflns_theta_min         3.965
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  68.00   0.50    0.05    --   73.03   0.00-180.00   62
  2  ω     82.00 108.00   0.50    0.05    --   73.03   0.00-180.00   52
  3  ω     58.00  84.00   0.50    0.05    --   62.92   0.00 -30.00   52
  4  ω     27.00  53.00   0.50    0.05    --   62.92   0.00 -30.00   52
  5  ω     38.00  95.00   0.50    0.05    --   75.56   0.00 120.00  114
  6  ω     40.00  66.00   0.50    0.05    --   75.56 -95.00 -30.00   52
  7  ω     67.00 103.00   0.50    0.05    --   73.03-130.00  38.00   72
  8  ω     30.00  62.00   0.50    0.05    --   62.92-130.00  38.00   64
  9  ω     44.00  69.00   0.50    0.05    --   75.56-130.00  38.00   50
 10  ω     81.00 106.00   0.50    0.05    --   75.56-130.00  38.00   50
 11  ω     76.00 102.00   0.50    0.05    --   75.56-125.00 -60.00   52
 12  ω     47.00  72.00   0.50    0.05    --   73.03-141.00-134.00   50
 13  ω     51.00  77.00   0.50    0.05    --   62.92-141.00-134.00   52
 14  ω     74.00 101.00   0.50    0.05    --   75.56-125.00 -90.00   54
 15  ω     43.00  69.00   0.50    0.05    --   75.56-125.00 -60.00   52
 16  ω     36.00  61.00   0.50    0.05    --   75.56-125.00 -90.00   50
 17  ω     32.00  71.00   0.50    0.05    --   62.92 -95.00 -90.00   78
 18  ω     35.00 102.00   0.50    0.05    --   75.56-125.00 -30.00  134
 19  ω     44.00  79.00   0.50    0.05    --   73.03 -95.00  30.00   70
 20  ω     51.00 102.00   0.50    0.05    --   75.56-125.00  90.00  102
 21  ω     38.00  70.00   0.50    0.05    --   75.56 -95.00 150.00   64
 22  ω     25.00  71.00   0.50    0.05    --   62.92 -95.00  30.00   92
 23  ω     26.00  58.00   0.50    0.05    --   62.92 -95.00-120.00   64
 24  ω     88.00 113.00   0.50    0.05    --   75.56 141.00 -76.00   50
 25  ω    -98.00 -41.00   0.50    0.05    --  -63.82 141.00 -76.00  114
 26  ω    -99.00 -74.00   0.50    0.05    --  -76.65 141.00 -76.00   50
 27  ω    -54.00 -25.00   0.50    0.05    --  -63.82 125.00  60.00   58
 28  ω   -100.00 -33.00   0.50    0.05    --  -73.46 125.00  30.00  134
 29  ω    -85.00 -59.00   0.50    0.05    --  -63.82 125.00  60.00   52
 30  ω   -102.00 -76.00   0.50    0.05    --  -76.65 125.00  60.00   52
 31  ω   -106.00 -80.00   0.50    0.05    --  -76.65 130.00 110.00   52
 32  ω    -99.00 -71.00   0.50    0.05    --  -73.46 130.00 110.00   56
 33  ω   -102.00 -57.00   0.50    0.05    --  -76.65 125.00 150.00   90
 34  ω    -94.00 -35.00   0.50    0.05    --  -63.82 130.00 110.00  118
 35  ω    -62.00 -35.00   0.50    0.05    --  -76.65 125.00  60.00   54
 36  ω   -107.00 -32.00   0.50    0.05    --  -63.82 -15.00-150.00  150
 37  ω   -101.00 -45.00   0.50    0.05    --  -76.65 -15.00 -30.00  112
 38  ω   -107.00 -39.00   0.50    0.05    --  -63.82 -15.00  90.00  136
 39  ω   -100.00 -44.00   0.50    0.05    --  -63.82 -15.00 150.00  112
 40  ω    -92.00 -67.00   0.50    0.05    --  -73.46-141.00-134.00   50
 41  ω   -117.00 -91.00   0.50    0.05    --  -76.65-125.00-180.00   52
 42  ω   -115.00 -90.00   0.50    0.05    --  -76.65-141.00-134.00   50
 43  ω   -116.00 -74.00   0.50    0.05    --  -76.65-125.00 -30.00   84
 44  ω   -113.00 -70.00   0.50    0.05    --  -73.46-130.00  38.00   86
 45  ω   -112.00 -87.00   0.50    0.05    --  -76.65-130.00  38.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8889
_reflns_number_total             8990
_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 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.91a 64-bit (release 29-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_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         0.519
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8990
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.155
_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)+(0.0334P)²+1.8530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
As1A \\sim As1: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(As1) \\sim Ueq, Uanis(As1A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Sof(As1A)=1-FVAR(1)
 Sof(As1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C16(H16), C28(H28), C34(H34)
4.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C3(H3A,H3B,H3C), C25(H25A,H25B,H25C), C13(H13A,
 H13B,H13C), C27(H27A,H27B,H27C), C7(H7A,H7B,H7C), C29(H29A,H29B,H29C),
 C15(H15A,H15B,H15C), C31(H31A,H31B,H31C), C2(H2A,H2B,H2C), C33(H33A,H33B,H33C),
  C17(H17A,H17B,H17C), C9(H9A,H9B,H9C), C37(H37A,H37B,H37C), C19(H19A,H19B,
 H19C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C21(H21A,H21B,H21C), C43(H43A,
 H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.5879(3) 0.2530(2) 0.26601(16) 0.0145(4) Uani 0.91(4) 1 d . U P A 1
As4 As 0.51838(2) 0.47914(2) 0.15951(2) 0.01424(6) Uani 1 1 d . . . . .
As5 As 0.41413(2) 0.28929(2) 0.18316(2) 0.01693(6) Uani 1 1 d . . . . .
As3 As 0.73897(2) 0.26396(2) 0.10632(2) 0.01609(6) Uani 1 1 d . . . . .
As2 As 0.55019(2) 0.35436(2) 0.05922(2) 0.01848(6) Uani 1 1 d . . . . .
Fe1 Fe 0.61149(3) 0.15414(3) 0.15929(2) 0.01419(8) Uani 1 1 d . . . . .
Ni1 Ni 0.38756(3) 0.40673(3) 0.26897(2) 0.01423(8) Uani 1 1 d . . . . .
Ni2 Ni 0.70516(3) 0.37778(3) 0.19696(2) 0.01422(8) Uani 1 1 d . . . . .
C1 C 0.5683(2) -0.00090(19) 0.20788(14) 0.0216(5) Uani 1 1 d . . . . .
C4 C 0.27643(19) 0.38075(19) 0.38923(12) 0.0172(4) Uani 1 1 d . . . . .
C6 C 0.6899(2) -0.02750(18) 0.21167(13) 0.0186(4) Uani 1 1 d . . . . .
C8 C 0.20864(19) 0.40718(19) 0.33192(13) 0.0169(4) Uani 1 1 d . . . . .
H8 H 0.176179 0.354451 0.326292 0.020 Uiso 1 1 calc R U . . .
C10 C 0.7604(2) -0.00771(18) 0.13146(13) 0.0191(4) Uani 1 1 d . . . . .
C12 C 0.6808(2) 0.03521(19) 0.07852(14) 0.0230(5) Uani 1 1 d . . . . .
C14 C 0.5621(2) 0.0384(2) 0.12564(15) 0.0248(5) Uani 1 1 d . . . . .
C16 C 0.30600(19) 0.48268(19) 0.37733(12) 0.0165(4) Uani 1 1 d . . . . .
H16 H 0.351346 0.490508 0.407452 0.020 Uiso 1 1 calc R U . . .
C18 C 0.78565(19) 0.51456(18) 0.15886(13) 0.0161(4) Uani 1 1 d . . . . .
C20 C 0.19584(18) 0.52333(18) 0.28403(12) 0.0156(4) Uani 1 1 d . . . . .
C22 C 0.25818(18) 0.57256(18) 0.31360(12) 0.0157(4) Uani 1 1 d . . . . .
C24 C 0.8956(2) -0.0352(2) 0.10458(15) 0.0261(5) Uani 1 1 d . . . . .
H24A H 0.912119 0.031276 0.063265 0.039 Uiso 1 1 calc R U . . .
H24B H 0.935719 -0.109012 0.082451 0.039 Uiso 1 1 calc R U . . .
H24C H 0.927311 -0.045676 0.150456 0.039 Uiso 1 1 calc R U . . .
C26 C 0.12022(19) 0.57612(19) 0.22038(13) 0.0178(4) Uani 1 1 d . . . . .
C28 C 0.87848(18) 0.40134(19) 0.15016(13) 0.0159(4) Uani 1 1 d . . . . .
H28 H 0.932298 0.380838 0.100611 0.019 Uiso 1 1 calc R U . . .
C30 C 0.76077(19) 0.62571(18) 0.09301(13) 0.0175(4) Uani 1 1 d . . . . .
C32 C 0.2582(2) 0.69957(19) 0.30165(13) 0.0193(4) Uani 1 1 d . . . . .
C34 C 0.72856(19) 0.50599(19) 0.24222(13) 0.0165(4) Uani 1 1 d . . . . .
H34 H 0.662535 0.569319 0.265906 0.020 Uiso 1 1 calc R U . . .
C36 C 0.4686(2) -0.0253(2) 0.27743(18) 0.0340(6) Uani 1 1 d . . . . .
H36A H 0.481765 -0.021368 0.327202 0.051 Uiso 1 1 calc R U . . .
H36B H 0.469787 -0.105329 0.280897 0.051 Uiso 1 1 calc R U . . .
H36C H 0.389249 0.034924 0.269578 0.051 Uiso 1 1 calc R U . . .
C38 C 0.78390(19) 0.38938(19) 0.28541(12) 0.0164(4) Uani 1 1 d . . . . .
C40 C 0.2603(2) 0.7750(2) 0.21691(14) 0.0238(5) Uani 1 1 d . . . . .
H40A H 0.265590 0.851377 0.215669 0.036 Uiso 1 1 calc R U . . .
H40B H 0.185307 0.790400 0.202036 0.036 Uiso 1 1 calc R U . . .
H40C H 0.331360 0.731385 0.178824 0.036 Uiso 1 1 calc R U . . .
C42 C 0.7342(2) -0.0777(2) 0.28727(14) 0.0243(5) Uani 1 1 d . . . . .
H42A H 0.814592 -0.072821 0.277133 0.037 Uiso 1 1 calc R U . . .
H42B H 0.740707 -0.161720 0.305365 0.037 Uiso 1 1 calc R U . . .
H42C H 0.676256 -0.031480 0.328831 0.037 Uiso 1 1 calc R U . . .
C44 C 0.7604(2) 0.5944(2) 0.01679(13) 0.0215(4) Uani 1 1 d . . . . .
H44A H 0.693281 0.565915 0.028272 0.032 Uiso 1 1 calc R U . . .
H44B H 0.838359 0.531323 -0.000879 0.032 Uiso 1 1 calc R U . . .
H44C H 0.749414 0.665900 -0.025663 0.032 Uiso 1 1 calc R U . . .
C11 C 0.88051(19) 0.32141(19) 0.22633(13) 0.0163(4) Uani 1 1 d . . . . .
C23 C 0.2929(2) 0.2738(2) 0.45786(13) 0.0222(5) Uani 1 1 d . . . . .
C3 C 0.0064(2) 0.6844(2) 0.24689(14) 0.0230(5) Uani 1 1 d . . . . .
H3A H -0.047773 0.712317 0.210487 0.035 Uiso 1 1 calc R U . . .
H3B H 0.031803 0.749270 0.245370 0.035 Uiso 1 1 calc R U . . .
H3C H -0.037163 0.660279 0.301655 0.035 Uiso 1 1 calc R U . . .
C25 C 0.6389(2) 0.7239(2) 0.12080(14) 0.0238(5) Uani 1 1 d . . . . .
H25A H 0.627099 0.795167 0.078151 0.036 Uiso 1 1 calc R U . . .
H25B H 0.639578 0.744616 0.169024 0.036 Uiso 1 1 calc R U . . .
H25C H 0.571979 0.694862 0.133023 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0734(2) 0.4835(2) 0.21566(14) 0.0227(5) Uani 1 1 d . . . . .
H13A H 0.021090 0.462866 0.267758 0.034 Uiso 1 1 calc R U . . .
H13B H 0.143051 0.411152 0.201689 0.034 Uiso 1 1 calc R U . . .
H13C H 0.026266 0.517325 0.174529 0.034 Uiso 1 1 calc R U . . .
C27 C 0.1920(2) 0.6113(2) 0.13476(13) 0.0214(4) Uani 1 1 d . . . . .
H27A H 0.136004 0.651717 0.098896 0.032 Uiso 1 1 calc R U . . .
H27B H 0.255621 0.539015 0.115809 0.032 Uiso 1 1 calc R U . . .
H27C H 0.229877 0.665536 0.135137 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3712(2) 0.6911(2) 0.32396(16) 0.0276(5) Uani 1 1 d . . . . .
H7A H 0.445472 0.644648 0.289241 0.041 Uiso 1 1 calc R U . . .
H7B H 0.369121 0.651342 0.380095 0.041 Uiso 1 1 calc R U . . .
H7C H 0.370827 0.771928 0.316763 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8630(2) 0.6757(2) 0.07226(15) 0.0252(5) Uani 1 1 d . . . . .
H29A H 0.941948 0.614850 0.053290 0.038 Uiso 1 1 calc R U . . .
H29B H 0.864124 0.696810 0.120194 0.038 Uiso 1 1 calc R U . . .
H29C H 0.847940 0.747384 0.030093 0.038 Uiso 1 1 calc R U . . .
C15 C 0.1441(2) 0.7672(2) 0.36065(14) 0.0243(5) Uani 1 1 d . . . . .
H15A H 0.144045 0.846954 0.356676 0.036 Uiso 1 1 calc R U . . .
H15B H 0.145400 0.722228 0.415498 0.036 Uiso 1 1 calc R U . . .
H15C H 0.070404 0.775335 0.347309 0.036 Uiso 1 1 calc R U . . .
C31 C 0.9215(2) 0.0955(2) 0.26398(14) 0.0226(5) Uani 1 1 d . . . . .
H31A H 0.871368 0.106324 0.228290 0.034 Uiso 1 1 calc R U . . .
H31B H 0.870352 0.101134 0.318526 0.034 Uiso 1 1 calc R U . . .
H31C H 0.987082 0.016450 0.264119 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3300(3) 0.1574(2) 0.42857(16) 0.0336(6) Uani 1 1 d . . . . .
H2A H 0.408604 0.143520 0.388926 0.050 Uiso 1 1 calc R U . . .
H2B H 0.267523 0.164004 0.403892 0.050 Uiso 1 1 calc R U . . .
H2C H 0.337667 0.090227 0.474154 0.050 Uiso 1 1 calc R U . . .
C33 C 1.0595(2) 0.1759(2) 0.28826(15) 0.0247(5) Uani 1 1 d . . . . .
H33A H 1.119851 0.093946 0.291917 0.037 Uiso 1 1 calc R U . . .
H33B H 1.009030 0.189366 0.341979 0.037 Uiso 1 1 calc R U . . .
H33C H 1.101892 0.233138 0.265309 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3903(2) 0.2612(2) 0.49726(15) 0.0315(6) Uani 1 1 d . . . . .
H17A H 0.400317 0.190775 0.540544 0.047 Uiso 1 1 calc R U . . .
H17B H 0.364869 0.333201 0.519363 0.047 Uiso 1 1 calc R U . . .
H17C H 0.468097 0.251631 0.457147 0.047 Uiso 1 1 calc R U . . .
C35 C 0.7489(2) 0.3668(2) 0.37799(13) 0.0198(4) Uani 1 1 d . . . . .
C9 C 0.7192(3) 0.0639(2) -0.01111(15) 0.0358(6) Uani 1 1 d . . . . .
H9A H 0.648600 0.122081 -0.032335 0.054 Uiso 1 1 calc R U . . .
H9B H 0.750929 -0.009570 -0.032823 0.054 Uiso 1 1 calc R U . . .
H9C H 0.783075 0.098042 -0.026833 0.054 Uiso 1 1 calc R U . . .
C37 C 1.0634(2) 0.1721(2) 0.15102(14) 0.0253(5) Uani 1 1 d . . . . .
H37A H 1.016069 0.177997 0.114925 0.038 Uiso 1 1 calc R U . . .
H37B H 1.126801 0.091955 0.156543 0.038 Uiso 1 1 calc R U . . .
H37C H 1.101735 0.232571 0.128834 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6143(2) 0.4444(2) 0.40738(14) 0.0263(5) Uani 1 1 d . . . . .
H19A H 0.590286 0.425515 0.466081 0.039 Uiso 1 1 calc R U . . .
H19B H 0.562651 0.427742 0.384712 0.039 Uiso 1 1 calc R U . . .
H19C H 0.604182 0.529388 0.390059 0.039 Uiso 1 1 calc R U . . .
C39 C 0.4527(3) 0.0676(3) 0.0948(2) 0.0384(7) Uani 1 1 d . . . . .
H39A H 0.378067 0.103984 0.133744 0.058 Uiso 1 1 calc R U . . .
H39B H 0.451838 -0.006138 0.086961 0.058 Uiso 1 1 calc R U . . .
H39C H 0.456825 0.123944 0.043556 0.058 Uiso 1 1 calc R U . . .
C5 C 0.97752(19) 0.19360(19) 0.23414(13) 0.0194(4) Uani 1 1 d . . . . .
C41 C 0.8271(2) 0.4084(2) 0.40600(14) 0.0256(5) Uani 1 1 d . . . . .
H41A H 0.816990 0.491786 0.380139 0.038 Uiso 1 1 calc R U . . .
H41B H 0.913347 0.357265 0.391266 0.038 Uiso 1 1 calc R U . . .
H41C H 0.800665 0.402502 0.464378 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1692(2) 0.2957(2) 0.51985(15) 0.0323(6) Uani 1 1 d . . . . .
H21A H 0.106653 0.303685 0.494663 0.048 Uiso 1 1 calc R U . . .
H21B H 0.145955 0.369452 0.539337 0.048 Uiso 1 1 calc R U . . .
H21C H 0.176178 0.227855 0.565011 0.048 Uiso 1 1 calc R U . . .
C43 C 0.7612(2) 0.2381(2) 0.42019(14) 0.0260(5) Uani 1 1 d . . . . .
H43A H 0.729582 0.235112 0.478193 0.039 Uiso 1 1 calc R U . . .
H43B H 0.847481 0.185785 0.408932 0.039 Uiso 1 1 calc R U . . .
H43C H 0.714325 0.210729 0.400509 0.039 Uiso 1 1 calc R U . . .
As1A As 0.5810(19) 0.2517(16) 0.2623(13) 0.003(3) Uani 0.09(4) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 As4 2.866(2) . ?
As1 As5 2.828(4) . ?
As1 As3 2.862(2) . ?
As1 Fe1 2.459(4) . ?
As1 Ni1 2.413(3) . ?
As1 Ni2 2.382(3) . ?
As4 As2 2.5575(3) . ?
As4 Ni1 2.3232(4) . ?
As4 Ni2 2.3422(4) . ?
As4 As1A 2.840(19) . ?
As5 As2 2.4636(3) . ?
As5 Fe1 2.2988(4) . ?
As5 Ni1 2.2939(4) . ?
As5 As1A 2.70(3) . ?
As3 As2 2.4499(3) . ?
As3 Fe1 2.3181(4) . ?
As3 Ni2 2.3008(4) . ?
As3 As1A 2.844(18) . ?
As2 Fe1 2.5883(4) . ?
Fe1 C1 2.093(2) . ?
Fe1 C6 2.112(2) . ?
Fe1 C10 2.144(2) . ?
Fe1 C12 2.109(2) . ?
Fe1 C14 2.091(2) . ?
Fe1 As1A 2.36(2) . ?
Ni1 C4 2.160(2) . ?
Ni1 C8 2.133(2) . ?
Ni1 C16 2.170(2) . ?
Ni1 C20 2.178(2) . ?
Ni1 C22 2.203(2) . ?
Ni1 As1A 2.357(19) . ?
Ni2 C18 2.169(2) . ?
Ni2 C28 2.150(2) . ?
Ni2 C34 2.159(2) . ?
Ni2 C38 2.191(2) . ?
Ni2 C11 2.183(2) . ?
Ni2 As1A 2.45(2) . ?
C1 C6 1.425(3) . ?
C1 C14 1.429(3) . ?
C1 C36 1.502(3) . ?
C4 C8 1.421(3) . ?
C4 C16 1.412(3) . ?
C4 C23 1.519(3) . ?
C6 C10 1.428(3) . ?
C6 C42 1.496(3) . ?
C8 H8 0.9500 . ?
C8 C20 1.425(3) . ?
C10 C12 1.430(3) . ?
C10 C24 1.498(3) . ?
C12 C14 1.427(3) . ?
C12 C9 1.497(3) . ?
C14 C39 1.499(3) . ?
C16 H16 0.9500 . ?
C16 C22 1.431(3) . ?
C18 C28 1.412(3) . ?
C18 C30 1.526(3) . ?
C18 C34 1.422(3) . ?
C20 C22 1.462(3) . ?
C20 C26 1.538(3) . ?
C22 C32 1.541(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C3 1.543(3) . ?
C26 C13 1.535(3) . ?
C26 C27 1.541(3) . ?
C28 H28 0.9500 . ?
C28 C11 1.435(3) . ?
C30 C44 1.536(3) . ?
C30 C25 1.531(3) . ?
C30 C29 1.538(3) . ?
C32 C40 1.532(3) . ?
C32 C7 1.538(3) . ?
C32 C15 1.541(3) . ?
C34 H34 0.9500 . ?
C34 C38 1.426(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 C11 1.457(3) . ?
C38 C35 1.543(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C11 C5 1.542(3) . ?
C23 C2 1.531(3) . ?
C23 C17 1.527(3) . ?
C23 C21 1.540(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C5 1.539(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C5 1.541(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C35 C19 1.538(3) . ?
C35 C41 1.543(3) . ?
C35 C43 1.529(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C5 1.544(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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 . ?

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
As5 As1 As4 64.21(7) . . ?
As5 As1 As3 81.48(9) . . ?
As3 As1 As4 64.08(5) . . ?
Fe1 As1 As4 88.64(10) . . ?
Fe1 As1 As5 50.96(8) . . ?
Fe1 As1 As3 50.97(5) . . ?
Ni1 As1 As4 51.34(5) . . ?
Ni1 As1 As5 51.16(7) . . ?
Ni1 As1 As3 110.52(10) . . ?
Ni1 As1 Fe1 101.68(15) . . ?
Ni2 As1 As4 52.01(4) . . ?
Ni2 As1 As5 111.20(10) . . ?
Ni2 As1 As3 51.05(4) . . ?
Ni2 As1 Fe1 101.68(8) . . ?
Ni2 As1 Ni1 97.86(8) . . ?
As2 As4 As1 85.03(7) . . ?
As2 As4 As1A 83.0(5) . . ?
Ni1 As4 As1 54.20(5) . . ?
Ni1 As4 As2 100.144(13) . . ?
Ni1 As4 Ni2 101.594(14) . . ?
Ni1 As4 As1A 53.2(4) . . ?
Ni2 As4 As1 53.29(8) . . ?
Ni2 As4 As2 99.566(12) . . ?
Ni2 As4 As1A 55.5(5) . . ?
As2 As5 As1 87.61(4) . . ?
As2 As5 As1A 87.8(4) . . ?
Fe1 As5 As1 56.18(5) . . ?
Fe1 As5 As2 65.738(11) . . ?
Fe1 As5 As1A 55.6(4) . . ?
Ni1 As5 As1 55.03(5) . . ?
Ni1 As5 As2 103.820(13) . . ?
Ni1 As5 Fe1 110.678(15) . . ?
Ni1 As5 As1A 55.6(4) . . ?
As2 As3 As1 87.12(8) . . ?
As2 As3 As1A 84.8(5) . . ?
Fe1 As3 As1 55.48(8) . . ?
Fe1 As3 As2 65.688(12) . . ?
Fe1 As3 As1A 53.2(5) . . ?
Ni2 As3 As1 53.64(8) . . ?
Ni2 As3 As2 103.972(13) . . ?
Ni2 As3 Fe1 108.723(15) . . ?
Ni2 As3 As1A 55.7(5) . . ?
As4 As2 Fe1 92.976(11) . . ?
As5 As2 As4 74.109(10) . . ?
As5 As2 Fe1 54.065(10) . . ?
As3 As2 As4 74.695(10) . . ?
As3 As2 As5 98.180(11) . . ?
As3 As2 Fe1 54.704(10) . . ?
As1 Fe1 As2 93.35(5) . . ?
As5 Fe1 As1 72.86(7) . . ?
As5 Fe1 As3 107.085(15) . . ?
As5 Fe1 As2 60.197(11) . . ?
As5 Fe1 As1A 70.8(5) . . ?
As3 Fe1 As1 73.54(6) . . ?
As3 Fe1 As2 59.608(11) . . ?
As3 Fe1 As1A 74.9(5) . . ?
C1 Fe1 As1 110.85(9) . . ?
C1 Fe1 As5 96.64(6) . . ?
C1 Fe1 As3 155.94(7) . . ?
C1 Fe1 As2 140.44(7) . . ?
C1 Fe1 C6 39.61(9) . . ?
C1 Fe1 C10 65.93(8) . . ?
C1 Fe1 C12 66.57(9) . . ?
C1 Fe1 As1A 110.3(5) . . ?
C6 Fe1 As1 100.31(8) . . ?
C6 Fe1 As5 131.51(6) . . ?
C6 Fe1 As3 116.93(6) . . ?
C6 Fe1 As2 164.27(6) . . ?
C6 Fe1 C10 39.20(8) . . ?
C6 Fe1 As1A 101.2(5) . . ?
C10 Fe1 As1 123.50(9) . . ?
C10 Fe1 As5 158.77(6) . . ?
C10 Fe1 As3 91.59(6) . . ?
C10 Fe1 As2 125.68(6) . . ?
C10 Fe1 As1A 125.3(5) . . ?
C12 Fe1 As1 162.73(10) . . ?
C12 Fe1 As5 124.03(7) . . ?
C12 Fe1 As3 101.92(7) . . ?
C12 Fe1 As2 98.62(6) . . ?
C12 Fe1 C6 66.40(9) . . ?
C12 Fe1 C10 39.28(9) . . ?
C12 Fe1 As1A 164.6(5) . . ?
C14 Fe1 As1 146.96(10) . . ?
C14 Fe1 As5 92.72(7) . . ?
C14 Fe1 As3 139.47(7) . . ?
C14 Fe1 As2 105.19(7) . . ?
C14 Fe1 C1 39.95(9) . . ?
C14 Fe1 C6 66.82(9) . . ?
C14 Fe1 C10 66.20(9) . . ?
C14 Fe1 C12 39.73(10) . . ?
C14 Fe1 As1A 145.6(5) . . ?
As1A Fe1 As2 92.7(5) . . ?
As4 Ni1 As1 74.46(5) . . ?
As4 Ni1 As1A 74.7(4) . . ?
As5 Ni1 As1 73.81(10) . . ?
As5 Ni1 As4 81.912(14) . . ?
As5 Ni1 As1A 70.9(6) . . ?
C4 Ni1 As1 107.56(8) . . ?
C4 Ni1 As4 159.60(6) . . ?
C4 Ni1 As5 118.37(6) . . ?
C4 Ni1 C16 38.06(8) . . ?
C4 Ni1 C20 65.40(8) . . ?
C4 Ni1 C22 64.77(8) . . ?
C4 Ni1 As1A 108.4(5) . . ?
C8 Ni1 As1 132.35(8) . . ?
C8 Ni1 As4 150.72(6) . . ?
C8 Ni1 As5 93.96(6) . . ?
C8 Ni1 C4 38.64(8) . . ?
C8 Ni1 C16 63.42(8) . . ?
C8 Ni1 C20 38.57(8) . . ?
C8 Ni1 C22 64.24(8) . . ?
C8 Ni1 As1A 131.4(5) . . ?
C16 Ni1 As1 114.08(10) . . ?
C16 Ni1 As4 121.98(6) . . ?
C16 Ni1 As5 155.76(6) . . ?
C16 Ni1 C20 64.43(8) . . ?
C16 Ni1 C22 38.19(8) . . ?
C16 Ni1 As1A 116.5(6) . . ?
C20 Ni1 As1 170.90(8) . . ?
C20 Ni1 As4 114.22(6) . . ?
C20 Ni1 As5 103.96(6) . . ?
C20 Ni1 C22 38.99(8) . . ?
C20 Ni1 As1A 169.5(5) . . ?
C22 Ni1 As1 144.83(11) . . ?
C22 Ni1 As4 101.47(6) . . ?
C22 Ni1 As5 141.07(6) . . ?
C22 Ni1 As1A 147.7(6) . . ?
As4 Ni2 As1 74.70(8) . . ?
As4 Ni2 As1A 72.6(5) . . ?
As3 Ni2 As1 75.31(8) . . ?
As3 Ni2 As4 81.762(14) . . ?
As3 Ni2 As1A 73.4(5) . . ?
C18 Ni2 As1 165.74(9) . . ?
C18 Ni2 As4 102.92(6) . . ?
C18 Ni2 As3 118.58(6) . . ?
C18 Ni2 C38 65.07(8) . . ?
C18 Ni2 C11 65.16(8) . . ?
C18 Ni2 As1A 167.0(4) . . ?
C28 Ni2 As1 150.46(9) . . ?
C28 Ni2 As4 132.54(6) . . ?
C28 Ni2 As3 95.37(6) . . ?
C28 Ni2 C18 38.16(8) . . ?
C28 Ni2 C34 63.27(8) . . ?
C28 Ni2 C38 64.38(8) . . ?
C28 Ni2 C11 38.67(8) . . ?
C28 Ni2 As1A 151.7(5) . . ?
C34 Ni2 As1 127.99(10) . . ?
C34 Ni2 As4 105.08(6) . . ?
C34 Ni2 As3 156.57(6) . . ?
C34 Ni2 C18 38.38(8) . . ?
C34 Ni2 C38 38.27(8) . . ?
C34 Ni2 C11 64.23(8) . . ?
C34 Ni2 As1A 129.9(5) . . ?
C38 Ni2 As1 106.39(11) . . ?
C38 Ni2 As4 135.28(6) . . ?
C38 Ni2 As3 142.70(6) . . ?
C38 Ni2 As1A 109.1(6) . . ?
C11 Ni2 As1 116.14(10) . . ?
C11 Ni2 As4 167.81(6) . . ?
C11 Ni2 As3 105.81(6) . . ?
C11 Ni2 C38 38.90(8) . . ?
C11 Ni2 As1A 118.4(6) . . ?
C6 C1 Fe1 70.92(12) . . ?
C6 C1 C14 108.4(2) . . ?
C6 C1 C36 125.4(2) . . ?
C14 C1 Fe1 69.95(13) . . ?
C14 C1 C36 125.8(2) . . ?
C36 C1 Fe1 130.75(16) . . ?
C8 C4 Ni1 69.65(12) . . ?
C8 C4 C23 125.8(2) . . ?
C16 C4 Ni1 71.35(12) . . ?
C16 C4 C8 105.98(18) . . ?
C16 C4 C23 127.5(2) . . ?
C23 C4 Ni1 131.45(15) . . ?
C1 C6 Fe1 69.46(12) . . ?
C1 C6 C10 107.8(2) . . ?
C1 C6 C42 124.3(2) . . ?
C10 C6 Fe1 71.61(12) . . ?
C10 C6 C42 127.7(2) . . ?
C42 C6 Fe1 128.51(15) . . ?
Ni1 C8 H8 122.9 . . ?
C4 C8 Ni1 71.70(12) . . ?
C4 C8 H8 124.5 . . ?
C4 C8 C20 110.92(19) . . ?
C20 C8 Ni1 72.43(12) . . ?
C20 C8 H8 124.5 . . ?
C6 C10 Fe1 69.19(12) . . ?
C6 C10 C12 107.9(2) . . ?
C6 C10 C24 127.4(2) . . ?
C12 C10 Fe1 69.01(12) . . ?
C12 C10 C24 124.5(2) . . ?
C24 C10 Fe1 130.91(16) . . ?
C10 C12 Fe1 71.72(12) . . ?
C10 C12 C9 125.1(2) . . ?
C14 C12 Fe1 69.48(13) . . ?
C14 C12 C10 108.2(2) . . ?
C14 C12 C9 126.6(2) . . ?
C9 C12 Fe1 127.37(16) . . ?
C1 C14 Fe1 70.11(13) . . ?
C1 C14 C39 125.6(2) . . ?
C12 C14 Fe1 70.80(13) . . ?
C12 C14 C1 107.7(2) . . ?
C12 C14 C39 126.6(2) . . ?
C39 C14 Fe1 128.26(17) . . ?
Ni1 C16 H16 124.1 . . ?
C4 C16 Ni1 70.59(12) . . ?
C4 C16 H16 124.7 . . ?
C4 C16 C22 110.58(19) . . ?
C22 C16 Ni1 72.16(12) . . ?
C22 C16 H16 124.7 . . ?
C28 C18 Ni2 70.23(12) . . ?
C28 C18 C30 126.46(19) . . ?
C28 C18 C34 105.79(18) . . ?
C30 C18 Ni2 128.01(14) . . ?
C34 C18 Ni2 70.45(12) . . ?
C34 C18 C30 127.53(19) . . ?
C8 C20 Ni1 69.00(12) . . ?
C8 C20 C22 106.03(18) . . ?
C8 C20 C26 121.16(19) . . ?
C22 C20 Ni1 71.43(11) . . ?
C22 C20 C26 132.67(19) . . ?
C26 C20 Ni1 127.12(14) . . ?
C16 C22 Ni1 69.65(11) . . ?
C16 C22 C20 106.48(18) . . ?
C16 C22 C32 118.76(18) . . ?
C20 C22 Ni1 69.58(11) . . ?
C20 C22 C32 133.41(18) . . ?
C32 C22 Ni1 135.26(14) . . ?
C10 C24 H24A 109.5 . . ?
C10 C24 H24B 109.5 . . ?
C10 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 C3 108.77(17) . . ?
C20 C26 C27 114.30(17) . . ?
C13 C26 C20 109.92(17) . . ?
C13 C26 C3 106.72(18) . . ?
C13 C26 C27 105.99(18) . . ?
C27 C26 C3 110.87(18) . . ?
Ni2 C28 H28 123.4 . . ?
C18 C28 Ni2 71.62(12) . . ?
C18 C28 H28 124.6 . . ?
C18 C28 C11 110.80(18) . . ?
C11 C28 Ni2 71.90(12) . . ?
C11 C28 H28 124.6 . . ?
C18 C30 C44 110.93(17) . . ?
C18 C30 C25 111.38(18) . . ?
C18 C30 C29 108.63(17) . . ?
C44 C30 C29 108.35(18) . . ?
C25 C30 C44 109.51(18) . . ?
C25 C30 C29 107.94(19) . . ?
C40 C32 C22 116.68(18) . . ?
C40 C32 C7 106.25(19) . . ?
C40 C32 C15 109.06(18) . . ?
C7 C32 C22 109.48(17) . . ?
C7 C32 C15 107.53(19) . . ?
C15 C32 C22 107.52(18) . . ?
Ni2 C34 H34 123.7 . . ?
C18 C34 Ni2 71.17(12) . . ?
C18 C34 H34 124.6 . . ?
C18 C34 C38 110.79(18) . . ?
C38 C34 Ni2 72.09(12) . . ?
C38 C34 H34 124.6 . . ?
C1 C36 H36A 109.5 . . ?
C1 C36 H36B 109.5 . . ?
C1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C38 Ni2 69.64(12) . . ?
C34 C38 C11 106.40(18) . . ?
C34 C38 C35 119.04(18) . . ?
C11 C38 Ni2 70.25(12) . . ?
C11 C38 C35 133.70(19) . . ?
C35 C38 Ni2 132.53(15) . . ?
C32 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
C32 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C6 C42 H42A 109.5 . . ?
C6 C42 H42B 109.5 . . ?
C6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 . . ?
C28 C11 Ni2 69.42(12) . . ?
C28 C11 C38 106.22(18) . . ?
C28 C11 C5 121.26(18) . . ?
C38 C11 Ni2 70.85(11) . . ?
C38 C11 C5 132.42(19) . . ?
C5 C11 Ni2 126.95(15) . . ?
C4 C23 C2 111.06(19) . . ?
C4 C23 C17 111.09(19) . . ?
C4 C23 C21 107.16(18) . . ?
C2 C23 C21 109.4(2) . . ?
C17 C23 C2 108.8(2) . . ?
C17 C23 C21 109.4(2) . . ?
C26 C3 H3A 109.5 . . ?
C26 C3 H3B 109.5 . . ?
C26 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C30 C25 H25A 109.5 . . ?
C30 C25 H25B 109.5 . . ?
C30 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C13 H13A 109.5 . . ?
C26 C13 H13B 109.5 . . ?
C26 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C7 H7A 109.5 . . ?
C32 C7 H7B 109.5 . . ?
C32 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C15 H15A 109.5 . . ?
C32 C15 H15B 109.5 . . ?
C32 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C5 C31 H31A 109.5 . . ?
C5 C31 H31B 109.5 . . ?
C5 C31 H31C 109.5 . . ?
C23 C2 H2A 109.5 . . ?
C23 C2 H2B 109.5 . . ?
C23 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C5 C33 H33A 109.5 . . ?
C5 C33 H33B 109.5 . . ?
C5 C33 H33C 109.5 . . ?
C23 C17 H17A 109.5 . . ?
C23 C17 H17B 109.5 . . ?
C23 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C35 C38 109.47(18) . . ?
C19 C35 C41 107.26(19) . . ?
C41 C35 C38 108.04(18) . . ?
C43 C35 C38 116.14(19) . . ?
C43 C35 C19 105.90(19) . . ?
C43 C35 C41 109.70(19) . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C5 C37 H37A 109.5 . . ?
C5 C37 H37B 109.5 . . ?
C5 C37 H37C 109.5 . . ?
C35 C19 H19A 109.5 . . ?
C35 C19 H19B 109.5 . . ?
C35 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C39 H39A 109.5 . . ?
C14 C39 H39B 109.5 . . ?
C14 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C11 C5 C37 109.70(18) . . ?
C31 C5 C11 112.85(17) . . ?
C31 C5 C33 110.20(18) . . ?
C31 C5 C37 105.82(19) . . ?
C33 C5 C11 111.68(18) . . ?
C33 C5 C37 106.20(18) . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C35 C43 H43A 109.5 . . ?
C35 C43 H43B 109.5 . . ?
C35 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
As4 As1A As3 64.6(4) . . ?
As5 As1A As4 66.2(5) . . ?
As5 As1A As3 84.1(7) . . ?
Fe1 As1A As4 91.3(7) . . ?
Fe1 As1A As5 53.6(6) . . ?
Fe1 As1A As3 51.9(4) . . ?
Fe1 As1A Ni2 102.6(7) . . ?
Ni1 As1A As4 52.1(4) . . ?
Ni1 As1A As5 53.4(5) . . ?
Ni1 As1A As3 112.9(8) . . ?
Ni1 As1A Fe1 106.5(11) . . ?
Ni1 As1A Ni2 97.5(6) . . ?
Ni2 As1A As4 51.9(4) . . ?
Ni2 As1A As5 113.4(8) . . ?
Ni2 As1A As3 50.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C6 C10 -61.67(14) . . . . ?
Fe1 C1 C6 C42 123.3(2) . . . . ?
Fe1 C1 C14 C12 61.17(15) . . . . ?
Fe1 C1 C14 C39 -123.4(2) . . . . ?
Fe1 C6 C10 C12 -58.27(15) . . . . ?
Fe1 C6 C10 C24 126.2(2) . . . . ?
Fe1 C10 C12 C14 -60.20(15) . . . . ?
Fe1 C10 C12 C9 123.3(2) . . . . ?
Fe1 C12 C14 C1 -60.72(15) . . . . ?
Fe1 C12 C14 C39 123.9(2) . . . . ?
Ni1 C4 C8 C20 -62.17(15) . . . . ?
Ni1 C4 C16 C22 61.36(15) . . . . ?
Ni1 C4 C23 C2 -45.7(3) . . . . ?
Ni1 C4 C23 C17 75.5(3) . . . . ?
Ni1 C4 C23 C21 -165.03(18) . . . . ?
Ni1 C8 C20 C22 -62.27(14) . . . . ?
Ni1 C8 C20 C26 121.55(18) . . . . ?
Ni1 C16 C22 C20 60.15(13) . . . . ?
Ni1 C16 C22 C32 -131.35(18) . . . . ?
Ni1 C20 C22 C16 -60.19(14) . . . . ?
Ni1 C20 C22 C32 133.7(2) . . . . ?
Ni1 C20 C26 C3 -160.89(15) . . . . ?
Ni1 C20 C26 C13 82.6(2) . . . . ?
Ni1 C20 C26 C27 -36.4(3) . . . . ?
Ni1 C22 C32 C40 65.0(3) . . . . ?
Ni1 C22 C32 C7 -55.7(3) . . . . ?
Ni1 C22 C32 C15 -172.24(17) . . . . ?
Ni2 C18 C28 C11 -61.55(15) . . . . ?
Ni2 C18 C30 C44 -45.5(2) . . . . ?
Ni2 C18 C30 C25 76.7(2) . . . . ?
Ni2 C18 C30 C29 -164.52(16) . . . . ?
Ni2 C18 C34 C38 61.51(15) . . . . ?
Ni2 C28 C11 C38 -61.70(14) . . . . ?
Ni2 C28 C11 C5 121.55(19) . . . . ?
Ni2 C34 C38 C11 60.99(14) . . . . ?
Ni2 C34 C38 C35 -128.22(18) . . . . ?
Ni2 C38 C11 C28 60.76(14) . . . . ?
Ni2 C38 C11 C5 -123.0(2) . . . . ?
Ni2 C38 C35 C19 -55.0(3) . . . . ?
Ni2 C38 C35 C41 -171.49(16) . . . . ?
Ni2 C38 C35 C43 64.8(3) . . . . ?
Ni2 C11 C5 C31 -31.0(3) . . . . ?
Ni2 C11 C5 C33 -155.82(15) . . . . ?
Ni2 C11 C5 C37 86.7(2) . . . . ?
C1 C6 C10 Fe1 60.30(14) . . . . ?
C1 C6 C10 C12 2.0(2) . . . . ?
C1 C6 C10 C24 -173.4(2) . . . . ?
C4 C8 C20 Ni1 61.73(15) . . . . ?
C4 C8 C20 C22 -0.5(2) . . . . ?
C4 C8 C20 C26 -176.72(18) . . . . ?
C4 C16 C22 Ni1 -60.41(15) . . . . ?
C4 C16 C22 C20 -0.3(2) . . . . ?
C4 C16 C22 C32 168.24(18) . . . . ?
C6 C1 C14 Fe1 -60.80(15) . . . . ?
C6 C1 C14 C12 0.4(2) . . . . ?
C6 C1 C14 C39 175.8(2) . . . . ?
C6 C10 C12 Fe1 58.39(15) . . . . ?
C6 C10 C12 C14 -1.8(2) . . . . ?
C6 C10 C12 C9 -178.3(2) . . . . ?
C8 C4 C16 Ni1 -61.42(14) . . . . ?
C8 C4 C16 C22 -0.1(2) . . . . ?
C8 C4 C23 C2 48.0(3) . . . . ?
C8 C4 C23 C17 169.2(2) . . . . ?
C8 C4 C23 C21 -71.3(3) . . . . ?
C8 C20 C22 Ni1 60.66(14) . . . . ?
C8 C20 C22 C16 0.5(2) . . . . ?
C8 C20 C22 C32 -165.6(2) . . . . ?
C8 C20 C26 C3 113.0(2) . . . . ?
C8 C20 C26 C13 -3.5(3) . . . . ?
C8 C20 C26 C27 -122.5(2) . . . . ?
C10 C12 C14 Fe1 61.62(15) . . . . ?
C10 C12 C14 C1 0.9(2) . . . . ?
C10 C12 C14 C39 -174.5(2) . . . . ?
C14 C1 C6 Fe1 60.19(15) . . . . ?
C14 C1 C6 C10 -1.5(2) . . . . ?
C14 C1 C6 C42 -176.5(2) . . . . ?
C16 C4 C8 Ni1 62.55(14) . . . . ?
C16 C4 C8 C20 0.4(2) . . . . ?
C16 C4 C23 C2 -143.7(2) . . . . ?
C16 C4 C23 C17 -22.5(3) . . . . ?
C16 C4 C23 C21 97.0(3) . . . . ?
C16 C22 C32 C40 154.40(19) . . . . ?
C16 C22 C32 C7 33.7(3) . . . . ?
C16 C22 C32 C15 -82.8(2) . . . . ?
C18 C28 C11 Ni2 61.38(15) . . . . ?
C18 C28 C11 C38 -0.3(2) . . . . ?
C18 C28 C11 C5 -177.07(18) . . . . ?
C18 C34 C38 Ni2 -60.95(15) . . . . ?
C18 C34 C38 C11 0.0(2) . . . . ?
C18 C34 C38 C35 170.83(18) . . . . ?
C20 C22 C32 C40 -40.9(3) . . . . ?
C20 C22 C32 C7 -161.5(2) . . . . ?
C20 C22 C32 C15 82.0(3) . . . . ?
C22 C20 C26 C3 -62.0(3) . . . . ?
C22 C20 C26 C13 -178.5(2) . . . . ?
C22 C20 C26 C27 62.5(3) . . . . ?
C24 C10 C12 Fe1 -126.0(2) . . . . ?
C24 C10 C12 C14 173.8(2) . . . . ?
C24 C10 C12 C9 -2.7(4) . . . . ?
C26 C20 C22 Ni1 -123.8(2) . . . . ?
C26 C20 C22 C16 176.0(2) . . . . ?
C26 C20 C22 C32 9.9(4) . . . . ?
C28 C18 C30 C44 47.0(3) . . . . ?
C28 C18 C30 C25 169.2(2) . . . . ?
C28 C18 C30 C29 -72.0(3) . . . . ?
C28 C18 C34 Ni2 -61.74(14) . . . . ?
C28 C18 C34 C38 -0.2(2) . . . . ?
C28 C11 C5 C31 -117.7(2) . . . . ?
C28 C11 C5 C33 117.5(2) . . . . ?
C28 C11 C5 C37 0.0(3) . . . . ?
C30 C18 C28 Ni2 -123.2(2) . . . . ?
C30 C18 C28 C11 175.21(19) . . . . ?
C30 C18 C34 Ni2 123.5(2) . . . . ?
C30 C18 C34 C38 -175.0(2) . . . . ?
C34 C18 C28 Ni2 61.89(14) . . . . ?
C34 C18 C28 C11 0.3(2) . . . . ?
C34 C18 C30 C44 -139.2(2) . . . . ?
C34 C18 C30 C25 -17.0(3) . . . . ?
C34 C18 C30 C29 101.8(2) . . . . ?
C34 C38 C11 Ni2 -60.59(14) . . . . ?
C34 C38 C11 C28 0.2(2) . . . . ?
C34 C38 C11 C5 176.4(2) . . . . ?
C34 C38 C35 C19 33.2(3) . . . . ?
C34 C38 C35 C41 -83.3(2) . . . . ?
C34 C38 C35 C43 153.1(2) . . . . ?
C36 C1 C6 Fe1 -127.0(2) . . . . ?
C36 C1 C6 C10 171.3(2) . . . . ?
C36 C1 C6 C42 -3.7(3) . . . . ?
C36 C1 C14 Fe1 126.4(2) . . . . ?
C36 C1 C14 C12 -172.4(2) . . . . ?
C36 C1 C14 C39 3.0(4) . . . . ?
C38 C11 C5 C31 66.5(3) . . . . ?
C38 C11 C5 C33 -58.3(3) . . . . ?
C38 C11 C5 C37 -175.8(2) . . . . ?
C42 C6 C10 Fe1 -124.9(2) . . . . ?
C42 C6 C10 C12 176.8(2) . . . . ?
C42 C6 C10 C24 1.3(4) . . . . ?
C11 C38 C35 C19 -159.0(2) . . . . ?
C11 C38 C35 C41 84.5(3) . . . . ?
C11 C38 C35 C43 -39.2(3) . . . . ?
C23 C4 C8 Ni1 -127.1(2) . . . . ?
C23 C4 C8 C20 170.7(2) . . . . ?
C23 C4 C16 Ni1 128.4(2) . . . . ?
C23 C4 C16 C22 -170.2(2) . . . . ?
C35 C38 C11 Ni2 130.6(2) . . . . ?
C35 C38 C11 C28 -168.7(2) . . . . ?
C35 C38 C11 C5 7.6(4) . . . . ?
C9 C12 C14 Fe1 -122.0(2) . . . . ?
C9 C12 C14 C1 177.3(2) . . . . ?
C9 C12 C14 C39 2.0(4) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_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
;
# start Validation Reply Form
_vrf_PLAT220_sd530_f3_abs        
;
PROBLEM: NonSolvent Resd 1 As Ueq(max)/Ueq(min) Range 6.8 Ratio
RESPONSE: The range of Ueq in this compound is due to the 
distinct chemical environment of atoms within the cluster
(e. g. As) compared to the ligands (e. g. CH3).
;
_vrf_PLAT601_sd530_f3_abs        
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 103 Ang**3
RESPONSE: This calculated void overall contains the
negligible amount of 9 electrons of residual electron
density.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_sd510_f1_abs
_database_code_depnum_ccdc_archive 'CCDC 2347424'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H73 As5 Cr2 Fe'
_chemical_formula_sum            'C44 H73 As5 Cr2 Fe'
_chemical_formula_weight         1136.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.5158(2)
_cell_length_b                   10.89260(10)
_cell_length_c                   22.9447(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.5730(10)
_cell_angle_gamma                90
_cell_volume                     4698.47(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25056
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      71.4560
_cell_measurement_theta_min      2.6280
_shelx_estimated_absorpt_T_max   0.397
_shelx_estimated_absorpt_T_min   0.088
_exptl_absorpt_coefficient_mu    10.306
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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            'light green-blue'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green-blue
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.2362
2 0 13 0.0477
-2 0 -13 0.0695
12 0 -7 0.0266
7 -6 -4 0.1784
-6 -6 2 0.2291
-12 0 7 0.0988
-3 7 3 0.2187
12 2 -6 0.0661
3 7 -1 0.1910
-2 -1 -13 0.0489
13 0 -5 0.0276
-13 0 4 0.0983
4 0 13 0.0428

_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39500
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.657
_diffrn_reflns_theta_min         2.645
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -80.00   0.50    0.05    --  -75.31-125.00   0.00   78
  2  ω   -118.00 -93.00   0.50    0.05    --  -75.31  -5.00 -24.00   50
  3  ω    -87.00 -53.00   0.50    0.05    --  -75.31  -5.00 -24.00   68
  4  ω   -100.00 -48.00   0.50    0.05    --  -61.73  -5.00 -24.00  104
  5  ω   -102.00 -77.00   0.50    0.05    --  -75.00  -5.00 -24.00   50
  6  ω   -100.00 -38.00   0.50    0.05    --  -61.73   0.00 -90.00  124
  7  ω   -104.00 -31.00   0.50    0.05    --  -75.31 125.00-180.00  146
  8  ω    -70.00 -34.00   0.50    0.05    --  -75.31 125.00-150.00   72
  9  ω   -104.00 -73.00   0.50    0.05    --  -75.31 125.00-150.00   62
 10  ω   -104.00 -35.00   0.50    0.05    --  -75.31 125.00 150.00  138
 11  ω    -51.00 -18.00   0.50    0.05    --  -61.73   5.00 151.00   66
 12  ω     18.00  44.00   0.50    0.05    --   60.52  -5.00 -24.00   52
 13  ω     22.00  70.00   0.50    0.05    --   60.52 -95.00-150.00   96
 14  ω     23.00  70.00   0.50    0.05    --   60.52 -95.00-180.00   94
 15  ω     31.00  58.00   0.50    0.05    --   74.02  -5.00 -24.00   54
 16  ω     30.00 103.00   0.50    0.05    --   74.02-125.00   0.00  146
 17  ω     31.00 103.00   0.50    0.05    --   74.02-125.00 -30.00  144
 18  ω     21.00  71.00   0.50    0.05    --   60.52 -95.00 -90.00  100
 19  ω     62.00 109.00   0.50    0.05    --   60.52  30.00 -30.00   94
 20  ω     76.00 123.00   0.50    0.05    --   74.57  30.00-150.00   94
 21  ω     54.00  79.00   0.50    0.05    --   74.57   5.00 151.00   50
 22  ω     55.00  86.00   0.50    0.05    --   74.02   5.00 151.00   62
 23  ω     52.00  78.00   0.50    0.05    --   60.52   5.00 151.00   52
 24  ω     89.00 115.00   0.50    0.05    --   74.02   5.00 151.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8450
_reflns_number_total             8904
_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 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.92a 64-bit (release 29-05-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_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         0.580
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8904
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.059
_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)+(0.0432P)²+3.6344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0725
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C14(H14), C34(H34), C38(H38)
1.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C3(H3A,H3B,H3C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C2(H2A,H2B,H2C), C33(H33A,H33B,H33C), C17(H17A,H17B,H17C), C35(H35A,H35B,H35C),
  C9(H9A,H9B,H9C), C37(H37A,H37B,H37C), C19(H19A,H19B,H19C), C39(H39A,H39B,
 H39C), C5(H5A,H5B,H5C), C41(H41A,H41B,H41C), C21(H21A,H21B,H21C), C43(H43A,
 H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.37406(2) 0.42591(2) 0.75257(2) 0.01161(7) Uani 1 1 d . . . . .
As4 As 0.27615(2) 0.42577(2) 0.65301(2) 0.01161(7) Uani 1 1 d . . . . .
As5 As 0.42402(2) 0.21817(2) 0.64098(2) 0.01097(7) Uani 1 1 d . . . . .
As3 As 0.38795(2) 0.55478(2) 0.66339(2) 0.01414(7) Uani 1 1 d . . . . .
As2 As 0.46529(2) 0.43473(3) 0.61485(2) 0.01607(7) Uani 1 1 d . . . A 1
Fe1 Fe 0.33870(2) 0.24652(3) 0.69438(2) 0.00962(8) Uani 1 1 d . . . . .
Cr1 Cr 0.47703(2) 0.37713(4) 0.71936(2) 0.01055(9) Uani 1 1 d . . . . .
Cr2 Cr 0.34105(2) 0.37631(4) 0.58110(2) 0.01056(9) Uani 1 1 d . . . . .
C1 C 0.26049(12) 0.2955(2) 0.50340(10) 0.0144(5) Uani 1 1 d . . . . .
H1 H 0.231960 0.228551 0.509475 0.017 Uiso 1 1 calc R U . . .
C4 C 0.26341(12) 0.1014(2) 0.66854(10) 0.0140(5) Uani 1 1 d . . . . .
C6 C 0.35235(13) 0.1014(2) 0.75868(11) 0.0142(5) Uani 1 1 d . . . . .
C8 C 0.33144(12) 0.0515(2) 0.69876(11) 0.0142(5) Uani 1 1 d . . . . .
C10 C 0.30090(12) 0.4921(2) 0.49656(10) 0.0132(5) Uani 1 1 d . . . . .
C12 C 0.24125(12) 0.4219(2) 0.50495(10) 0.0133(5) Uani 1 1 d . . . . .
C14 C 0.35245(13) 0.4045(2) 0.48874(10) 0.0146(5) Uani 1 1 d . . . . .
H14 H 0.397237 0.425131 0.482477 0.018 Uiso 1 1 calc R U . . .
C16 C 0.41576(13) 0.0621(2) 0.80833(11) 0.0184(5) Uani 1 1 d . . . . .
H16A H 0.454063 0.036530 0.790764 0.028 Uiso 1 1 calc R U . . .
H16B H 0.402475 -0.006771 0.830516 0.028 Uiso 1 1 calc R U . . .
H16C H 0.432133 0.130921 0.836094 0.028 Uiso 1 1 calc R U . . .
C18 C 0.29717(12) 0.1809(2) 0.76523(10) 0.0134(5) Uani 1 1 d . . . . .
C20 C 0.56949(11) 0.4943(2) 0.77103(10) 0.0145(5) Uani 1 1 d . . . . .
C22 C 0.38743(13) 0.6541(3) 0.48065(13) 0.0231(6) Uani 1 1 d . . . . .
H22A H 0.422502 0.625802 0.517271 0.035 Uiso 1 1 calc R U . . .
H22B H 0.393847 0.742135 0.475182 0.035 Uiso 1 1 calc R U . . .
H22C H 0.393976 0.609196 0.445517 0.035 Uiso 1 1 calc R U . . .
C24 C 0.36902(13) -0.0496(2) 0.67516(12) 0.0180(5) Uani 1 1 d . . . . .
H24A H 0.356967 -0.045286 0.630904 0.027 Uiso 1 1 calc R U . . .
H24B H 0.354070 -0.129216 0.687440 0.027 Uiso 1 1 calc R U . . .
H24C H 0.420538 -0.040327 0.691748 0.027 Uiso 1 1 calc R U . . .
C26 C 0.21746(13) 0.0629(2) 0.60787(11) 0.0186(5) Uani 1 1 d . . . . .
H26A H 0.187455 0.131986 0.588995 0.028 Uiso 1 1 calc R U . . .
H26B H 0.187264 -0.005991 0.612912 0.028 Uiso 1 1 calc R U . . .
H26C H 0.247608 0.037589 0.582057 0.028 Uiso 1 1 calc R U . . .
C28 C 0.32776(13) 0.2834(2) 0.49160(10) 0.0145(5) Uani 1 1 d . . . . .
C30 C 0.24241(12) 0.1813(2) 0.70984(11) 0.0132(5) Uani 1 1 d . . . . .
C32 C 0.31160(13) 0.6304(2) 0.48695(11) 0.0167(5) Uani 1 1 d . . . . .
C34 C 0.59187(12) 0.4089(2) 0.73251(11) 0.0139(5) Uani 1 1 d . . . . .
H34 H 0.609831 0.431118 0.699373 0.017 Uiso 1 1 calc R U . . .
C36 C 0.58361(12) 0.2867(2) 0.75050(11) 0.0144(5) Uani 1 1 d . . . . .
C38 C 0.55333(12) 0.2962(2) 0.79975(10) 0.0146(5) Uani 1 1 d . . . . .
H38 H 0.539574 0.228245 0.819960 0.017 Uiso 1 1 calc R U . . .
C40 C 0.54616(12) 0.4218(2) 0.81512(10) 0.0140(5) Uani 1 1 d . . . . .
C42 C 0.17178(13) 0.2433(2) 0.70167(12) 0.0175(5) Uani 1 1 d . . . . .
H42A H 0.143062 0.196638 0.723037 0.026 Uiso 1 1 calc R U . . .
H42B H 0.146947 0.247041 0.658487 0.026 Uiso 1 1 calc R U . . .
H42C H 0.179221 0.326730 0.718147 0.026 Uiso 1 1 calc R U . . .
C44 C 0.29098(13) 0.2429(2) 0.82228(11) 0.0175(5) Uani 1 1 d . . . . .
H44A H 0.273226 0.326765 0.812920 0.026 Uiso 1 1 calc R U . . .
H44B H 0.337828 0.245532 0.851669 0.026 Uiso 1 1 calc R U . . .
H44C H 0.257856 0.196773 0.839374 0.026 Uiso 1 1 calc R U . . .
C11 C 0.53755(13) 0.4517(2) 0.87890(11) 0.0178(5) Uani 1 1 d . . . . .
C23 C 0.16174(12) 0.4538(2) 0.49732(11) 0.0176(5) Uani 1 1 d . . . . .
C3 C 0.26015(14) 0.6686(3) 0.42603(11) 0.0215(6) Uani 1 1 d . . . . .
H3A H 0.272160 0.751514 0.415378 0.032 Uiso 1 1 calc R U . . .
H3B H 0.211229 0.667768 0.429601 0.032 Uiso 1 1 calc R U . . .
H3C H 0.264396 0.610889 0.394435 0.032 Uiso 1 1 calc R U . . .
C25 C 0.43851(14) 0.1783(3) 0.47927(13) 0.0250(6) Uani 1 1 d . . . . .
H25A H 0.449991 0.252902 0.459916 0.038 Uiso 1 1 calc R U . . .
H25B H 0.455383 0.106281 0.461611 0.038 Uiso 1 1 calc R U . . .
H25C H 0.461777 0.181429 0.522775 0.038 Uiso 1 1 calc R U . . .
C13 C 0.58222(12) 0.6331(2) 0.76535(11) 0.0163(5) Uani 1 1 d . . . . .
C27 C 0.30189(15) 0.7160(2) 0.53745(12) 0.0216(6) Uani 1 1 d . . . . .
H27A H 0.347021 0.723054 0.568860 0.032 Uiso 1 1 calc R U . . .
H27B H 0.265484 0.682112 0.555130 0.032 Uiso 1 1 calc R U . . .
H27C H 0.286963 0.797372 0.520526 0.032 Uiso 1 1 calc R U . . .
C7 C 0.35786(13) 0.1696(2) 0.46913(11) 0.0172(5) Uani 1 1 d . . . . .
C29 C 0.12494(14) 0.4477(3) 0.42884(11) 0.0227(6) Uani 1 1 d . . . . .
H29A H 0.073749 0.461262 0.421944 0.034 Uiso 1 1 calc R U . . .
H29B H 0.132984 0.366650 0.413293 0.034 Uiso 1 1 calc R U . . .
H29C H 0.144741 0.511141 0.407812 0.034 Uiso 1 1 calc R U . . .
C15 C 0.61744(12) 0.1733(2) 0.73100(11) 0.0170(5) Uani 1 1 d . . . . .
C31 C 0.14612(13) 0.5792(2) 0.52125(12) 0.0222(6) Uani 1 1 d . . . . .
H31A H 0.164140 0.644381 0.499871 0.033 Uiso 1 1 calc R U . . .
H31B H 0.169591 0.584576 0.564667 0.033 Uiso 1 1 calc R U . . .
H31C H 0.094662 0.588928 0.514520 0.033 Uiso 1 1 calc R U . . .
C2 C 0.60378(14) 0.6600(2) 0.70696(12) 0.0215(5) Uani 1 1 d . . . . .
H2A H 0.648948 0.618970 0.708611 0.032 Uiso 1 1 calc R U . . .
H2B H 0.609299 0.748785 0.702936 0.032 Uiso 1 1 calc R U . . .
H2C H 0.566854 0.629472 0.672101 0.032 Uiso 1 1 calc R U . . .
C33 C 0.50443(15) 0.5761(2) 0.88678(12) 0.0233(6) Uani 1 1 d . . . . .
H33A H 0.534555 0.642236 0.878529 0.035 Uiso 1 1 calc R U . . .
H33B H 0.500600 0.583579 0.928354 0.035 Uiso 1 1 calc R U . . .
H33C H 0.456970 0.581971 0.858505 0.035 Uiso 1 1 calc R U . . .
C17 C 0.61267(14) 0.4457(3) 0.92256(12) 0.0236(6) Uani 1 1 d . . . . .
H17A H 0.634195 0.365974 0.918465 0.035 Uiso 1 1 calc R U . . .
H17B H 0.609623 0.455851 0.964223 0.035 Uiso 1 1 calc R U . . .
H17C H 0.642043 0.511417 0.912777 0.035 Uiso 1 1 calc R U . . .
C35 C 0.57975(14) 0.0549(2) 0.74023(12) 0.0210(5) Uani 1 1 d . . . . .
H35A H 0.530475 0.056775 0.715073 0.031 Uiso 1 1 calc R U . . .
H35B H 0.580145 0.047436 0.782884 0.031 Uiso 1 1 calc R U . . .
H35C H 0.604456 -0.015568 0.728659 0.031 Uiso 1 1 calc R U . . .
C9 C 0.49207(14) 0.3540(3) 0.89931(11) 0.0212(5) Uani 1 1 d . . . . .
H9A H 0.445021 0.350355 0.870260 0.032 Uiso 1 1 calc R U . . .
H9B H 0.486842 0.375670 0.939359 0.032 Uiso 1 1 calc R U . . .
H9C H 0.515341 0.273840 0.901342 0.032 Uiso 1 1 calc R U . . .
C37 C 0.33972(15) 0.0516(2) 0.49772(12) 0.0226(6) Uani 1 1 d . . . . .
H37A H 0.358949 -0.019051 0.480835 0.034 Uiso 1 1 calc R U . . .
H37B H 0.287946 0.043522 0.489074 0.034 Uiso 1 1 calc R U . . .
H37C H 0.360638 0.054452 0.541596 0.034 Uiso 1 1 calc R U . . .
C19 C 0.64606(14) 0.6711(3) 0.81807(12) 0.0233(6) Uani 1 1 d . . . . .
H19A H 0.631779 0.671304 0.855890 0.035 Uiso 1 1 calc R U . . .
H19B H 0.661868 0.753539 0.810484 0.035 Uiso 1 1 calc R U . . .
H19C H 0.685089 0.612678 0.821349 0.035 Uiso 1 1 calc R U . . .
C39 C 0.62000(15) 0.1819(3) 0.66521(12) 0.0241(6) Uani 1 1 d . . . . .
H39A H 0.645841 0.111059 0.655444 0.036 Uiso 1 1 calc R U . . .
H39B H 0.644368 0.257684 0.659350 0.036 Uiso 1 1 calc R U . . .
H39C H 0.571430 0.182420 0.638608 0.036 Uiso 1 1 calc R U . . .
C5 C 0.51802(13) 0.7179(2) 0.76388(12) 0.0209(5) Uani 1 1 d . . . . .
H5A H 0.489017 0.727121 0.722033 0.031 Uiso 1 1 calc R U . . .
H5B H 0.535314 0.798605 0.780293 0.031 Uiso 1 1 calc R U . . .
H5C H 0.489123 0.681598 0.788372 0.031 Uiso 1 1 calc R U . . .
C41 C 0.12579(13) 0.3578(3) 0.52829(11) 0.0208(5) Uani 1 1 d . . . . .
H41A H 0.075949 0.380716 0.523152 0.031 Uiso 1 1 calc R U . . .
H41B H 0.150443 0.354385 0.571517 0.031 Uiso 1 1 calc R U . . .
H41C H 0.128020 0.277175 0.509974 0.031 Uiso 1 1 calc R U . . .
C21 C 0.69418(13) 0.1680(3) 0.77216(13) 0.0275(6) Uani 1 1 d . . . . .
H21A H 0.693055 0.160446 0.814458 0.041 Uiso 1 1 calc R U . . .
H21B H 0.719490 0.243215 0.767093 0.041 Uiso 1 1 calc R U . . .
H21C H 0.718754 0.096816 0.761090 0.041 Uiso 1 1 calc R U . . .
C43 C 0.32185(15) 0.1642(3) 0.40038(11) 0.0259(6) Uani 1 1 d . . . . .
H43A H 0.330485 0.241243 0.381483 0.039 Uiso 1 1 calc R U . . .
H43B H 0.270535 0.152154 0.393549 0.039 Uiso 1 1 calc R U . . .
H43C H 0.341711 0.095642 0.382523 0.039 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
As1 As4 2.5545(3) . ?
As1 As3 2.5551(4) . ?
As1 Fe1 2.3627(4) . ?
As1 Cr1 2.3924(4) . ?
As4 As3 2.5520(4) . ?
As4 Fe1 2.3624(4) . ?
As4 Cr2 2.3956(4) . ?
As5 As2 2.6137(4) . ?
As5 Fe1 2.3377(4) . ?
As5 Cr1 2.5107(4) . ?
As5 Cr2 2.5065(4) . ?
As3 As2 2.4760(4) . ?
As3 Cr1 2.6865(4) . ?
As3 Cr2 2.6932(5) . ?
As2 Cr1 2.4291(4) . ?
As2 Cr2 2.4238(4) . ?
Fe1 Cr1 2.9681(5) . ?
Fe1 Cr2 2.9699(5) . ?
Fe1 C4 2.131(2) . ?
Fe1 C6 2.129(2) . ?
Fe1 C8 2.133(2) . ?
Fe1 C18 2.125(2) . ?
Fe1 C30 2.126(2) . ?
Cr1 C20 2.267(2) . ?
Cr1 C34 2.207(2) . ?
Cr1 C36 2.238(2) . ?
Cr1 C38 2.218(2) . ?
Cr1 C40 2.301(2) . ?
Cr2 C1 2.218(2) . ?
Cr2 C10 2.270(2) . ?
Cr2 C12 2.295(2) . ?
Cr2 C14 2.211(2) . ?
Cr2 C28 2.241(2) . ?
C1 H1 0.9500 . ?
C1 C12 1.430(3) . ?
C1 C28 1.416(3) . ?
C4 C8 1.430(3) . ?
C4 C26 1.499(3) . ?
C4 C30 1.425(3) . ?
C6 C8 1.432(3) . ?
C6 C16 1.502(3) . ?
C6 C18 1.421(3) . ?
C8 C24 1.503(3) . ?
C10 C12 1.448(3) . ?
C10 C14 1.432(3) . ?
C10 C32 1.545(3) . ?
C12 C23 1.553(3) . ?
C14 H14 0.9500 . ?
C14 C28 1.412(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C30 1.424(3) . ?
C18 C44 1.506(3) . ?
C20 C34 1.430(3) . ?
C20 C40 1.449(3) . ?
C20 C13 1.543(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C32 1.546(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 . ?
C28 C7 1.520(3) . ?
C30 C42 1.501(3) . ?
C32 C3 1.543(3) . ?
C32 C27 1.538(4) . ?
C34 H34 0.9500 . ?
C34 C36 1.416(3) . ?
C36 C38 1.413(3) . ?
C36 C15 1.523(3) . ?
C38 H38 0.9500 . ?
C38 C40 1.429(3) . ?
C40 C11 1.552(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C11 C33 1.532(4) . ?
C11 C17 1.539(3) . ?
C11 C9 1.537(4) . ?
C23 C29 1.544(3) . ?
C23 C31 1.533(4) . ?
C23 C41 1.536(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C7 1.531(3) . ?
C13 C2 1.536(3) . ?
C13 C19 1.542(3) . ?
C13 C5 1.550(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C7 C37 1.528(4) . ?
C7 C43 1.546(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 C35 1.527(4) . ?
C15 C39 1.526(3) . ?
C15 C21 1.542(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 . ?

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
As4 As1 As3 59.927(10) . . ?
Fe1 As1 As4 57.269(11) . . ?
Fe1 As1 As3 94.559(13) . . ?
Fe1 As1 Cr1 77.244(15) . . ?
Cr1 As1 As4 101.869(13) . . ?
Cr1 As1 As3 65.682(12) . . ?
As3 As4 As1 60.047(10) . . ?
Fe1 As4 As1 57.279(11) . . ?
Fe1 As4 As3 94.646(13) . . ?
Fe1 As4 Cr2 77.240(15) . . ?
Cr2 As4 As1 102.072(13) . . ?
Cr2 As4 As3 65.872(13) . . ?
Fe1 As5 As2 107.917(14) . . ?
Fe1 As5 Cr1 75.401(14) . . ?
Fe1 As5 Cr2 75.535(14) . . ?
Cr1 As5 As2 56.550(11) . . ?
Cr2 As5 As2 56.461(11) . . ?
Cr2 As5 Cr1 89.998(15) . . ?
As1 As3 Cr1 54.243(11) . . ?
As1 As3 Cr2 94.345(13) . . ?
As4 As3 As1 60.026(10) . . ?
As4 As3 Cr1 94.320(13) . . ?
As4 As3 Cr2 54.271(11) . . ?
As2 As3 As1 106.176(13) . . ?
As2 As3 As4 106.043(13) . . ?
As2 As3 Cr1 55.958(11) . . ?
As2 As3 Cr2 55.733(11) . . ?
Cr1 As3 Cr2 82.513(13) . . ?
As3 As2 As5 96.369(12) . . ?
Cr1 As2 As5 59.584(12) . . ?
Cr1 As2 As3 66.410(13) . . ?
Cr2 As2 As5 59.535(12) . . ?
Cr2 As2 As3 66.677(13) . . ?
Cr2 As2 Cr1 93.944(15) . . ?
As1 Fe1 Cr1 51.826(12) . . ?
As1 Fe1 Cr2 91.722(15) . . ?
As4 Fe1 As1 65.452(13) . . ?
As4 Fe1 Cr1 91.520(15) . . ?
As4 Fe1 Cr2 51.880(12) . . ?
As5 Fe1 As1 105.328(16) . . ?
As5 Fe1 As4 105.221(16) . . ?
As5 Fe1 Cr1 54.942(12) . . ?
As5 Fe1 Cr2 54.807(12) . . ?
Cr1 Fe1 Cr2 73.373(13) . . ?
C4 Fe1 As1 147.74(7) . . ?
C4 Fe1 As4 104.96(7) . . ?
C4 Fe1 As5 106.92(7) . . ?
C4 Fe1 Cr1 158.85(7) . . ?
C4 Fe1 Cr2 106.33(6) . . ?
C4 Fe1 C8 39.18(9) . . ?
C6 Fe1 As1 105.01(7) . . ?
C6 Fe1 As4 147.87(7) . . ?
C6 Fe1 As5 106.91(7) . . ?
C6 Fe1 Cr1 106.48(7) . . ?
C6 Fe1 Cr2 158.62(7) . . ?
C6 Fe1 C4 65.85(9) . . ?
C6 Fe1 C8 39.27(9) . . ?
C8 Fe1 As1 144.09(7) . . ?
C8 Fe1 As4 143.93(6) . . ?
C8 Fe1 As5 87.64(7) . . ?
C8 Fe1 Cr1 122.46(6) . . ?
C8 Fe1 Cr2 122.15(7) . . ?
C18 Fe1 As1 87.67(7) . . ?
C18 Fe1 As4 108.85(7) . . ?
C18 Fe1 As5 145.89(7) . . ?
C18 Fe1 Cr1 121.82(6) . . ?
C18 Fe1 Cr2 158.13(7) . . ?
C18 Fe1 C4 65.63(9) . . ?
C18 Fe1 C6 39.02(9) . . ?
C18 Fe1 C8 65.51(9) . . ?
C18 Fe1 C30 39.14(9) . . ?
C30 Fe1 As1 108.63(7) . . ?
C30 Fe1 As4 87.65(7) . . ?
C30 Fe1 As5 146.01(7) . . ?
C30 Fe1 Cr1 157.95(7) . . ?
C30 Fe1 Cr2 121.82(6) . . ?
C30 Fe1 C4 39.12(9) . . ?
C30 Fe1 C6 65.67(9) . . ?
C30 Fe1 C8 65.56(9) . . ?
As1 Cr1 As5 99.296(15) . . ?
As1 Cr1 As3 60.075(12) . . ?
As1 Cr1 As2 113.098(17) . . ?
As1 Cr1 Fe1 50.930(11) . . ?
As5 Cr1 As3 93.729(14) . . ?
As5 Cr1 Fe1 49.657(11) . . ?
As3 Cr1 Fe1 79.315(13) . . ?
As2 Cr1 As5 63.866(12) . . ?
As2 Cr1 As3 57.632(12) . . ?
As2 Cr1 Fe1 95.353(14) . . ?
C20 Cr1 As1 109.09(6) . . ?
C20 Cr1 As5 151.61(6) . . ?
C20 Cr1 As3 99.59(6) . . ?
C20 Cr1 As2 102.81(6) . . ?
C20 Cr1 Fe1 157.76(6) . . ?
C20 Cr1 C40 36.99(8) . . ?
C34 Cr1 As1 146.17(7) . . ?
C34 Cr1 As5 114.46(6) . . ?
C34 Cr1 As3 117.10(7) . . ?
C34 Cr1 As2 85.28(6) . . ?
C34 Cr1 Fe1 159.91(7) . . ?
C34 Cr1 C20 37.24(9) . . ?
C34 Cr1 C36 37.13(9) . . ?
C34 Cr1 C38 61.20(9) . . ?
C34 Cr1 C40 61.49(9) . . ?
C36 Cr1 As1 141.65(6) . . ?
C36 Cr1 As5 95.39(6) . . ?
C36 Cr1 As3 153.68(7) . . ?
C36 Cr1 As2 105.20(6) . . ?
C36 Cr1 Fe1 124.74(7) . . ?
C36 Cr1 C20 62.60(9) . . ?
C36 Cr1 C40 62.09(9) . . ?
C38 Cr1 As1 104.90(6) . . ?
C38 Cr1 As5 112.16(7) . . ?
C38 Cr1 As3 152.54(7) . . ?
C38 Cr1 As2 141.98(7) . . ?
C38 Cr1 Fe1 110.05(7) . . ?
C38 Cr1 C20 61.73(9) . . ?
C38 Cr1 C36 36.96(9) . . ?
C38 Cr1 C40 36.80(9) . . ?
C40 Cr1 As1 88.63(6) . . ?
C40 Cr1 As5 148.56(6) . . ?
C40 Cr1 As3 116.26(6) . . ?
C40 Cr1 As2 139.80(6) . . ?
C40 Cr1 Fe1 123.75(6) . . ?
As4 Cr2 As5 99.222(15) . . ?
As4 Cr2 As3 59.857(12) . . ?
As4 Cr2 As2 112.917(17) . . ?
As4 Cr2 Fe1 50.879(11) . . ?
As5 Cr2 As3 93.662(14) . . ?
As5 Cr2 Fe1 49.658(11) . . ?
As3 Cr2 Fe1 79.179(13) . . ?
As2 Cr2 As5 64.004(12) . . ?
As2 Cr2 As3 57.590(12) . . ?
As2 Cr2 Fe1 95.424(14) . . ?
C1 Cr2 As4 104.54(6) . . ?
C1 Cr2 As5 112.45(7) . . ?
C1 Cr2 As3 152.14(7) . . ?
C1 Cr2 As2 142.50(6) . . ?
C1 Cr2 Fe1 109.89(7) . . ?
C1 Cr2 C10 61.71(9) . . ?
C1 Cr2 C12 36.90(9) . . ?
C1 Cr2 C28 37.02(9) . . ?
C10 Cr2 As4 109.79(6) . . ?
C10 Cr2 As5 150.97(6) . . ?
C10 Cr2 As3 99.93(6) . . ?
C10 Cr2 As2 102.32(6) . . ?
C10 Cr2 Fe1 158.37(6) . . ?
C10 Cr2 C12 37.00(8) . . ?
C12 Cr2 As4 88.75(6) . . ?
C12 Cr2 As5 149.03(6) . . ?
C12 Cr2 As3 115.91(6) . . ?
C12 Cr2 As2 139.31(6) . . ?
C12 Cr2 Fe1 124.05(6) . . ?
C14 Cr2 As4 146.80(7) . . ?
C14 Cr2 As5 113.86(6) . . ?
C14 Cr2 As3 117.97(7) . . ?
C14 Cr2 As2 85.43(6) . . ?
C14 Cr2 Fe1 159.10(7) . . ?
C14 Cr2 C1 61.10(9) . . ?
C14 Cr2 C10 37.26(9) . . ?
C14 Cr2 C12 61.53(8) . . ?
C14 Cr2 C28 36.98(9) . . ?
C28 Cr2 As4 141.27(6) . . ?
C28 Cr2 As5 95.20(6) . . ?
C28 Cr2 As3 154.46(7) . . ?
C28 Cr2 As2 105.73(6) . . ?
C28 Cr2 Fe1 124.18(7) . . ?
C28 Cr2 C10 62.57(9) . . ?
C28 Cr2 C12 62.24(8) . . ?
Cr2 C1 H1 120.2 . . ?
C12 C1 Cr2 74.46(13) . . ?
C12 C1 H1 124.5 . . ?
C28 C1 Cr2 72.37(13) . . ?
C28 C1 H1 124.5 . . ?
C28 C1 C12 110.9(2) . . ?
C8 C4 Fe1 70.46(14) . . ?
C8 C4 C26 126.2(2) . . ?
C26 C4 Fe1 131.42(17) . . ?
C30 C4 Fe1 70.25(13) . . ?
C30 C4 C8 107.7(2) . . ?
C30 C4 C26 125.5(2) . . ?
C8 C6 Fe1 70.49(14) . . ?
C8 C6 C16 125.8(2) . . ?
C16 C6 Fe1 131.42(17) . . ?
C18 C6 Fe1 70.34(13) . . ?
C18 C6 C8 107.7(2) . . ?
C18 C6 C16 126.0(2) . . ?
C4 C8 Fe1 70.35(14) . . ?
C4 C8 C6 108.0(2) . . ?
C4 C8 C24 125.7(2) . . ?
C6 C8 Fe1 70.24(14) . . ?
C6 C8 C24 125.7(2) . . ?
C24 C8 Fe1 131.93(17) . . ?
C12 C10 Cr2 72.44(13) . . ?
C12 C10 C32 132.7(2) . . ?
C14 C10 Cr2 69.14(13) . . ?
C14 C10 C12 106.3(2) . . ?
C14 C10 C32 120.3(2) . . ?
C32 C10 Cr2 129.42(15) . . ?
C1 C12 Cr2 68.64(13) . . ?
C1 C12 C10 106.2(2) . . ?
C1 C12 C23 118.3(2) . . ?
C10 C12 Cr2 70.56(12) . . ?
C10 C12 C23 132.9(2) . . ?
C23 C12 Cr2 138.78(16) . . ?
Cr2 C14 H14 120.8 . . ?
C10 C14 Cr2 73.60(13) . . ?
C10 C14 H14 124.6 . . ?
C28 C14 Cr2 72.68(14) . . ?
C28 C14 C10 110.9(2) . . ?
C28 C14 H14 124.6 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C18 Fe1 70.64(13) . . ?
C6 C18 C30 108.4(2) . . ?
C6 C18 C44 127.2(2) . . ?
C30 C18 Fe1 70.46(13) . . ?
C30 C18 C44 123.9(2) . . ?
C44 C18 Fe1 130.55(17) . . ?
C34 C20 Cr1 69.08(13) . . ?
C34 C20 C40 106.4(2) . . ?
C34 C20 C13 120.1(2) . . ?
C40 C20 Cr1 72.75(13) . . ?
C40 C20 C13 132.9(2) . . ?
C13 C20 Cr1 129.10(15) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C22 H22A 109.5 . . ?
C32 C22 H22B 109.5 . . ?
C32 C22 H22C 109.5 . . ?
C8 C24 H24A 109.5 . . ?
C8 C24 H24B 109.5 . . ?
C8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C26 H26A 109.5 . . ?
C4 C26 H26B 109.5 . . ?
C4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 C28 Cr2 70.61(13) . . ?
C1 C28 C7 127.1(2) . . ?
C14 C28 Cr2 70.34(13) . . ?
C14 C28 C1 105.5(2) . . ?
C14 C28 C7 125.3(2) . . ?
C7 C28 Cr2 135.97(16) . . ?
C4 C30 Fe1 70.63(13) . . ?
C4 C30 C42 127.6(2) . . ?
C18 C30 Fe1 70.41(13) . . ?
C18 C30 C4 108.1(2) . . ?
C18 C30 C42 123.8(2) . . ?
C42 C30 Fe1 130.67(17) . . ?
C10 C32 C22 110.2(2) . . ?
C3 C32 C10 108.2(2) . . ?
C3 C32 C22 106.1(2) . . ?
C27 C32 C10 115.8(2) . . ?
C27 C32 C22 106.5(2) . . ?
C27 C32 C3 109.7(2) . . ?
Cr1 C34 H34 120.7 . . ?
C20 C34 Cr1 73.67(13) . . ?
C20 C34 H34 124.6 . . ?
C36 C34 Cr1 72.63(13) . . ?
C36 C34 C20 110.7(2) . . ?
C36 C34 H34 124.6 . . ?
C34 C36 Cr1 70.24(13) . . ?
C34 C36 C15 125.8(2) . . ?
C38 C36 Cr1 70.76(13) . . ?
C38 C36 C34 105.6(2) . . ?
C38 C36 C15 127.0(2) . . ?
C15 C36 Cr1 134.59(16) . . ?
Cr1 C38 H38 120.1 . . ?
C36 C38 Cr1 72.28(13) . . ?
C36 C38 H38 124.5 . . ?
C36 C38 C40 111.0(2) . . ?
C40 C38 Cr1 74.73(13) . . ?
C40 C38 H38 124.5 . . ?
C20 C40 Cr1 70.26(12) . . ?
C20 C40 C11 132.7(2) . . ?
C38 C40 Cr1 68.46(12) . . ?
C38 C40 C20 106.2(2) . . ?
C38 C40 C11 118.4(2) . . ?
C11 C40 Cr1 139.55(16) . . ?
C30 C42 H42A 109.5 . . ?
C30 C42 H42B 109.5 . . ?
C30 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C18 C44 H44A 109.5 . . ?
C18 C44 H44B 109.5 . . ?
C18 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C33 C11 C40 116.9(2) . . ?
C33 C11 C17 108.6(2) . . ?
C33 C11 C9 106.2(2) . . ?
C17 C11 C40 106.2(2) . . ?
C9 C11 C40 111.1(2) . . ?
C9 C11 C17 107.4(2) . . ?
C29 C23 C12 106.4(2) . . ?
C31 C23 C12 116.6(2) . . ?
C31 C23 C29 108.7(2) . . ?
C31 C23 C41 106.3(2) . . ?
C41 C23 C12 111.2(2) . . ?
C41 C23 C29 107.2(2) . . ?
C32 C3 H3A 109.5 . . ?
C32 C3 H3B 109.5 . . ?
C32 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C25 H25A 109.5 . . ?
C7 C25 H25B 109.5 . . ?
C7 C25 H25C 109.5 . . ?
C20 C13 C5 116.0(2) . . ?
C2 C13 C20 110.4(2) . . ?
C2 C13 C19 106.3(2) . . ?
C2 C13 C5 106.0(2) . . ?
C19 C13 C20 108.1(2) . . ?
C19 C13 C5 109.6(2) . . ?
C32 C27 H27A 109.5 . . ?
C32 C27 H27B 109.5 . . ?
C32 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C7 C25 111.9(2) . . ?
C28 C7 C37 112.7(2) . . ?
C28 C7 C43 105.4(2) . . ?
C25 C7 C43 108.9(2) . . ?
C37 C7 C25 109.5(2) . . ?
C37 C7 C43 108.1(2) . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C15 C35 112.4(2) . . ?
C36 C15 C39 111.9(2) . . ?
C36 C15 C21 106.1(2) . . ?
C35 C15 C21 107.9(2) . . ?
C39 C15 C35 109.5(2) . . ?
C39 C15 C21 108.9(2) . . ?
C23 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
C23 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 C2 H2A 109.5 . . ?
C13 C2 H2B 109.5 . . ?
C13 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 C33 H33A 109.5 . . ?
C11 C33 H33B 109.5 . . ?
C11 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C35 H35A 109.5 . . ?
C15 C35 H35B 109.5 . . ?
C15 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C9 H9A 109.5 . . ?
C11 C9 H9B 109.5 . . ?
C11 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C37 H37A 109.5 . . ?
C7 C37 H37B 109.5 . . ?
C7 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C39 H39A 109.5 . . ?
C15 C39 H39B 109.5 . . ?
C15 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C13 C5 H5A 109.5 . . ?
C13 C5 H5B 109.5 . . ?
C13 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C23 C41 H41A 109.5 . . ?
C23 C41 H41B 109.5 . . ?
C23 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C43 H43A 109.5 . . ?
C7 C43 H43B 109.5 . . ?
C7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C4 C8 C6 60.41(17) . . . . ?
Fe1 C4 C8 C24 -128.1(2) . . . . ?
Fe1 C4 C30 C18 -60.72(16) . . . . ?
Fe1 C4 C30 C42 127.0(2) . . . . ?
Fe1 C6 C8 C4 -60.48(17) . . . . ?
Fe1 C6 C8 C24 128.0(2) . . . . ?
Fe1 C6 C18 C30 60.62(16) . . . . ?
Fe1 C6 C18 C44 -126.8(2) . . . . ?
Fe1 C18 C30 C4 60.87(16) . . . . ?
Fe1 C18 C30 C42 -126.5(2) . . . . ?
Cr1 C20 C34 C36 -63.68(16) . . . . ?
Cr1 C20 C40 C38 59.31(15) . . . . ?
Cr1 C20 C40 C11 -140.2(3) . . . . ?
Cr1 C20 C13 C2 -73.8(3) . . . . ?
Cr1 C20 C13 C19 170.31(17) . . . . ?
Cr1 C20 C13 C5 46.8(3) . . . . ?
Cr1 C34 C36 C38 -62.37(15) . . . . ?
Cr1 C34 C36 C15 131.3(2) . . . . ?
Cr1 C36 C38 C40 -65.26(16) . . . . ?
Cr1 C36 C15 C35 -63.6(3) . . . . ?
Cr1 C36 C15 C39 60.1(3) . . . . ?
Cr1 C36 C15 C21 178.7(2) . . . . ?
Cr1 C38 C40 C20 -60.47(15) . . . . ?
Cr1 C38 C40 C11 135.8(2) . . . . ?
Cr1 C40 C11 C33 -69.5(3) . . . . ?
Cr1 C40 C11 C17 169.1(2) . . . . ?
Cr1 C40 C11 C9 52.6(3) . . . . ?
Cr2 C1 C12 C10 60.92(15) . . . . ?
Cr2 C1 C12 C23 -134.97(19) . . . . ?
Cr2 C1 C28 C14 -62.11(16) . . . . ?
Cr2 C1 C28 C7 133.6(2) . . . . ?
Cr2 C10 C12 C1 -59.67(15) . . . . ?
Cr2 C10 C12 C23 139.6(3) . . . . ?
Cr2 C10 C14 C28 63.61(17) . . . . ?
Cr2 C10 C32 C22 76.7(3) . . . . ?
Cr2 C10 C32 C3 -167.72(17) . . . . ?
Cr2 C10 C32 C27 -44.2(3) . . . . ?
Cr2 C12 C23 C29 -169.2(2) . . . . ?
Cr2 C12 C23 C31 69.4(3) . . . . ?
Cr2 C12 C23 C41 -52.7(3) . . . . ?
Cr2 C14 C28 C1 62.29(16) . . . . ?
Cr2 C14 C28 C7 -133.1(2) . . . . ?
Cr2 C28 C7 C25 -62.6(3) . . . . ?
Cr2 C28 C7 C37 61.4(3) . . . . ?
Cr2 C28 C7 C43 179.1(2) . . . . ?
C1 C12 C23 C29 -80.0(3) . . . . ?
C1 C12 C23 C31 158.7(2) . . . . ?
C1 C12 C23 C41 36.5(3) . . . . ?
C1 C28 C7 C25 -163.2(2) . . . . ?
C1 C28 C7 C37 -39.2(3) . . . . ?
C1 C28 C7 C43 78.5(3) . . . . ?
C6 C18 C30 Fe1 -60.74(16) . . . . ?
C6 C18 C30 C4 0.1(3) . . . . ?
C6 C18 C30 C42 172.8(2) . . . . ?
C8 C4 C30 Fe1 60.80(16) . . . . ?
C8 C4 C30 C18 0.1(3) . . . . ?
C8 C4 C30 C42 -172.2(2) . . . . ?
C8 C6 C18 Fe1 -60.91(16) . . . . ?
C8 C6 C18 C30 -0.3(3) . . . . ?
C8 C6 C18 C44 172.3(2) . . . . ?
C10 C12 C23 C29 79.0(3) . . . . ?
C10 C12 C23 C31 -42.4(4) . . . . ?
C10 C12 C23 C41 -164.5(2) . . . . ?
C10 C14 C28 Cr2 -64.18(16) . . . . ?
C10 C14 C28 C1 -1.9(3) . . . . ?
C10 C14 C28 C7 162.8(2) . . . . ?
C12 C1 C28 Cr2 65.00(17) . . . . ?
C12 C1 C28 C14 2.9(3) . . . . ?
C12 C1 C28 C7 -161.4(2) . . . . ?
C12 C10 C14 Cr2 -63.37(15) . . . . ?
C12 C10 C14 C28 0.2(3) . . . . ?
C12 C10 C32 C22 179.9(2) . . . . ?
C12 C10 C32 C3 -64.6(3) . . . . ?
C12 C10 C32 C27 59.0(3) . . . . ?
C14 C10 C12 Cr2 61.18(15) . . . . ?
C14 C10 C12 C1 1.5(2) . . . . ?
C14 C10 C12 C23 -159.3(2) . . . . ?
C14 C10 C32 C22 -10.2(3) . . . . ?
C14 C10 C32 C3 105.3(2) . . . . ?
C14 C10 C32 C27 -131.1(2) . . . . ?
C14 C28 C7 C25 35.5(3) . . . . ?
C14 C28 C7 C37 159.4(2) . . . . ?
C14 C28 C7 C43 -82.8(3) . . . . ?
C16 C6 C8 Fe1 -127.6(2) . . . . ?
C16 C6 C8 C4 171.9(2) . . . . ?
C16 C6 C8 C24 0.5(4) . . . . ?
C16 C6 C18 Fe1 127.5(2) . . . . ?
C16 C6 C18 C30 -171.9(2) . . . . ?
C16 C6 C18 C44 0.7(4) . . . . ?
C18 C6 C8 Fe1 60.81(16) . . . . ?
C18 C6 C8 C4 0.3(3) . . . . ?
C18 C6 C8 C24 -171.2(2) . . . . ?
C20 C34 C36 Cr1 64.33(16) . . . . ?
C20 C34 C36 C38 2.0(3) . . . . ?
C20 C34 C36 C15 -164.3(2) . . . . ?
C20 C40 C11 C33 42.4(4) . . . . ?
C20 C40 C11 C17 -79.0(3) . . . . ?
C20 C40 C11 C9 164.5(2) . . . . ?
C26 C4 C8 Fe1 127.6(2) . . . . ?
C26 C4 C8 C6 -172.0(2) . . . . ?
C26 C4 C8 C24 -0.5(4) . . . . ?
C26 C4 C30 Fe1 -127.4(2) . . . . ?
C26 C4 C30 C18 171.9(2) . . . . ?
C26 C4 C30 C42 -0.4(4) . . . . ?
C28 C1 C12 Cr2 -63.70(16) . . . . ?
C28 C1 C12 C10 -2.8(3) . . . . ?
C28 C1 C12 C23 161.3(2) . . . . ?
C30 C4 C8 Fe1 -60.66(16) . . . . ?
C30 C4 C8 C6 -0.2(3) . . . . ?
C30 C4 C8 C24 171.2(2) . . . . ?
C32 C10 C12 Cr2 -127.9(3) . . . . ?
C32 C10 C12 C1 172.4(2) . . . . ?
C32 C10 C12 C23 11.6(4) . . . . ?
C32 C10 C14 Cr2 124.36(19) . . . . ?
C32 C10 C14 C28 -172.0(2) . . . . ?
C34 C20 C40 Cr1 -61.24(15) . . . . ?
C34 C20 C40 C38 -1.9(2) . . . . ?
C34 C20 C40 C11 158.5(2) . . . . ?
C34 C20 C13 C2 12.7(3) . . . . ?
C34 C20 C13 C19 -103.1(2) . . . . ?
C34 C20 C13 C5 133.4(2) . . . . ?
C34 C36 C38 Cr1 62.02(15) . . . . ?
C34 C36 C38 C40 -3.2(3) . . . . ?
C34 C36 C15 C35 -160.8(2) . . . . ?
C34 C36 C15 C39 -37.1(3) . . . . ?
C34 C36 C15 C21 81.5(3) . . . . ?
C36 C38 C40 Cr1 63.74(16) . . . . ?
C36 C38 C40 C20 3.3(3) . . . . ?
C36 C38 C40 C11 -160.5(2) . . . . ?
C38 C36 C15 C35 35.8(3) . . . . ?
C38 C36 C15 C39 159.5(2) . . . . ?
C38 C36 C15 C21 -81.9(3) . . . . ?
C38 C40 C11 C33 -159.0(2) . . . . ?
C38 C40 C11 C17 79.6(3) . . . . ?
C38 C40 C11 C9 -36.9(3) . . . . ?
C40 C20 C34 Cr1 63.67(15) . . . . ?
C40 C20 C34 C36 0.0(2) . . . . ?
C40 C20 C13 C2 -177.3(2) . . . . ?
C40 C20 C13 C19 66.8(3) . . . . ?
C40 C20 C13 C5 -56.7(3) . . . . ?
C44 C18 C30 Fe1 126.3(2) . . . . ?
C44 C18 C30 C4 -172.8(2) . . . . ?
C44 C18 C30 C42 -0.1(4) . . . . ?
C13 C20 C34 Cr1 -123.97(19) . . . . ?
C13 C20 C34 C36 172.35(19) . . . . ?
C13 C20 C40 Cr1 127.8(2) . . . . ?
C13 C20 C40 C38 -172.9(2) . . . . ?
C13 C20 C40 C11 -12.4(4) . . . . ?
C15 C36 C38 Cr1 -131.9(2) . . . . ?
C15 C36 C38 C40 162.8(2) . . . . ?

# end Validation Reply Form
_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
;
# start Validation Reply Form
_vrf_PLAT230_sd510_f1_abs        
;
PROBLEM: Hirshfeld Test Diff for    As2      --As3      .       14.3 s.u.  
RESPONSE: The difference in anisotropic displacement parameters is
due to the difference in chemical environment.
;
####################################################################### 
# 
# 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_ap_abs_gaus
_database_code_depnum_ccdc_archive 'CCDC 2347427'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H73 Ag Fe Ni2 P5, Al C36 F46 O3'
_chemical_formula_sum            'C80 H73 Ag Al F46 Fe Ni2 O3 P5'
_chemical_formula_weight         2419.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C83H75AgAlF47FeNi2O3P5
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'
Ag Ag 0.1306 4.2820 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9140(6)
_cell_length_b                   19.2206(9)
_cell_length_c                   19.5632(9)
_cell_angle_alpha                63.886(4)
_cell_angle_beta                 79.623(4)
_cell_angle_gamma                72.650(4)
_cell_volume                     4798.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14969
_cell_measurement_temperature    122.98(10)
_cell_measurement_theta_max      73.8930
_cell_measurement_theta_min      3.5100
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.399
_exptl_absorpt_coefficient_mu    5.352
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 3 -1 0.0680
8 -3 1 0.0680
1 4 13 0.0929
7 0 8 0.0860
-7 5 4 0.0835
0 -5 -13 0.0983
2 11 -1 0.0690
-2 -11 1 0.0690
10 3 3 0.0619
-10 -3 -3 0.0619
5 12 8 0.1016
-1 -12 -6 0.0856
2 8 -6 0.0541
9 1 1 0.0488
0 10 11 0.0980
2 -1 10 0.0835

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.121
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
-8.0044 2.9951 -1.0091 -0.1411 -0.0589 -0.9714
8.0044 -2.9951 1.0091 0.1411 0.0589 0.9714
0.9893 3.9899 12.9880 -0.9181 -0.4106 0.2408
6.9975 -0.0017 8.0008 -0.4009 -0.1654 0.9058
-7.0087 4.9915 3.9875 -0.5006 -0.1590 -0.8405
0.0118 -4.9890 -12.9871 0.9634 0.3809 -0.0915
1.9918 10.9996 -0.9891 -0.2614 0.9158 -0.3747
-1.9918 -10.9996 0.9891 0.2614 -0.9158 0.3747
9.9987 3.0033 3.0133 -0.1468 0.4519 0.9241
-9.9987 -3.0033 -3.0133 0.1468 -0.4519 -0.9241
4.9866 11.9944 8.0051 -0.8097 0.6009 0.1096
-0.9866 -11.9934 -6.0014 0.7397 -0.5502 0.3406
1.9973 8.0040 -5.9848 0.1434 0.9862 -0.3563
9.0013 1.0046 1.0131 0.0272 0.3825 0.8718
-0.0149 9.9895 10.9926 -0.9988 0.0855 -0.2097
1.9956 -1.0061 9.9902 -0.5600 -0.5537 0.5106

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31575
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.270
_diffrn_reflns_theta_min         2.643
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -126.00 -37.00   1.00    5.00    --  -43.14 178.00 120.00   89
  2  ω     18.00 113.00   1.00    5.00    --   43.14  57.00 120.00   95
  3  ω    -27.00  69.00   1.00    5.00    --   43.14 -57.00 -30.00   96
  4  ω     80.00 178.00   1.00   20.00    --  104.50  30.00  30.00   98
  5  ω     30.00 127.00   1.00   20.00    --  104.50 -77.00-120.00   97
  6  ω     66.00 108.00   1.00   20.00    --  104.50-102.00  -9.00   42
  7  ω     65.00 178.00   1.00   20.00    --  104.50  15.00 -30.00  113
  8  ω     34.00  72.00   1.00   20.00    --  104.50 -45.00 150.00   38
  9  ω     35.00  91.00   1.00   20.00    --  104.50 -61.00   0.00   56
 10  ω     35.00  72.00   1.00   20.00    --  104.50 -45.00  30.00   37
 11  ω     45.00  70.00   1.00   20.00    --  104.50 -45.00   0.00   25
 12  ω     30.00  57.00   1.00   20.00    --  104.50-102.00  -9.00   27
 13  ω     35.00 121.00   1.00   20.00    --  104.50-137.00 170.22   86
 14  ω     22.00 107.00   1.00   20.00    --  104.50 -96.00 168.13   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0135388000
_diffrn_orient_matrix_UB_12      -0.0317872000
_diffrn_orient_matrix_UB_13      -0.0619567000
_diffrn_orient_matrix_UB_21      0.0409557000
_diffrn_orient_matrix_UB_22      0.0707668000
_diffrn_orient_matrix_UB_23      -0.0564758000
_diffrn_orient_matrix_UB_31      0.0994442000
_diffrn_orient_matrix_UB_32      -0.0497110000
_diffrn_orient_matrix_UB_33      0.0262344000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14896
_reflns_number_total             18494
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1275
_refine_ls_number_reflns         18494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      0.902
_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)+(0.0349P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0593
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C3(H3), C5(H5), C20(H20)
1.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C33(H33A,H33B,H33C), C28(H28A,H28B,H28C), C15(H15A,H15B,H15C), C8(H8A,
 H8B,H8C), C34(H34A,H34B,H34C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C25(H25A,
 H25B,H25C), C41(H41A,H41B,H41C), C9(H9A,H9B,H9C), C42(H42A,H42B,H42C),
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C17(H17A,H17B,H17C), C29(H29A,H29B,
 H29C), C27(H27A,H27B,H27C), C43(H43A,H43B,H43C), C40(H40A,H40B,H40C), C44(H44A,
 H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.51267(2) 0.04438(2) 0.91615(2) 0.01960(3) Uani 1 1 d . . . . .
Fe1 Fe 0.26284(2) -0.01609(2) 0.98535(2) 0.01900(6) Uani 1 1 d . . . . .
Ni2 Ni 0.19331(2) 0.08507(2) 1.11299(2) 0.01979(7) Uani 1 1 d . . . . .
Ni1 Ni 0.24592(2) 0.19937(2) 0.89885(2) 0.01833(7) Uani 1 1 d . . . . .
P2 P 0.32058(3) 0.01740(3) 1.06652(3) 0.01784(9) Uani 1 1 d . . . . .
P3 P 0.34582(3) 0.08045(3) 0.94680(3) 0.01726(9) Uani 1 1 d . . . . .
P4 P 0.17790(3) 0.10410(3) 0.91586(3) 0.02209(10) Uani 1 1 d . . . . .
P1 P 0.14202(3) 0.03726(3) 1.04586(3) 0.02352(10) Uani 1 1 d . . . . .
P5 P 0.13480(3) 0.17149(3) 0.99576(3) 0.02201(10) Uani 1 1 d . . . . .
Al1 Al 0.34622(4) 0.41179(3) 1.31183(3) 0.02022(11) Uani 1 1 d . . . . .
F1 F 0.45234(8) 0.34739(7) 1.32216(6) 0.0253(2) Uani 1 1 d . . . . .
F26 F 0.38407(9) 0.65266(7) 1.31827(7) 0.0289(3) Uani 1 1 d . . . . .
F25 F 0.38005(8) 0.59681(7) 1.24336(6) 0.0274(2) Uani 1 1 d . . . . .
F40 F 0.26666(8) 0.37887(7) 1.17928(7) 0.0289(3) Uani 1 1 d . . . . .
F17 F 0.39362(9) 0.56498(7) 1.46255(7) 0.0303(3) Uani 1 1 d . . . . .
F41 F 0.29427(9) 0.44636(8) 1.05739(7) 0.0322(3) Uani 1 1 d . . . . .
F11 F 0.24667(9) 0.33942(8) 1.49154(7) 0.0326(3) Uani 1 1 d . . . . .
F20 F 0.19396(9) 0.50075(8) 1.47103(7) 0.0328(3) Uani 1 1 d . . . . .
F9 F 0.11096(9) 0.45017(7) 1.39068(7) 0.0324(3) Uani 1 1 d . . . . .
F16 F 0.37225(8) 0.25195(7) 1.28882(7) 0.0300(3) Uani 1 1 d . . . . .
F24 F 0.19777(8) 0.58897(7) 1.29815(7) 0.0301(3) Uani 1 1 d . . . . .
F35 F 0.24860(10) 0.64108(8) 1.13090(7) 0.0378(3) Uani 1 1 d . . . . .
F33 F 0.42700(9) 0.58586(8) 1.09708(7) 0.0354(3) Uani 1 1 d . . . . .
F21 F 0.22601(10) 0.69182(7) 1.39818(8) 0.0371(3) Uani 1 1 d . . . . .
F46 F 0.51862(9) 0.47770(7) 1.20431(7) 0.0309(3) Uani 1 1 d . . . . .
F18 F 0.36762(10) 0.44728(7) 1.51266(6) 0.0333(3) Uani 1 1 d . . . . .
F23 F 0.22179(9) 0.70569(7) 1.26106(7) 0.0359(3) Uani 1 1 d . . . . .
F42 F 0.42061(9) 0.32648(8) 1.10568(8) 0.0354(3) Uani 1 1 d . . . . .
F31 F 0.46077(9) 0.34504(7) 1.46292(7) 0.0332(3) Uani 1 1 d . . . . .
F2 F 0.20150(9) 0.25268(8) 1.30956(7) 0.0338(3) Uani 1 1 d . . . . .
F32 F 0.39353(9) 0.55042(8) 1.01564(7) 0.0354(3) Uani 1 1 d . . . . .
F39 F 0.14957(9) 0.51627(8) 1.18725(7) 0.0358(3) Uani 1 1 d . . . . .
O2 O 0.33473(9) 0.46583(8) 1.36644(7) 0.0218(3) Uani 1 1 d . . . . .
F27 F 0.54573(9) 0.58651(8) 1.29101(8) 0.0369(3) Uani 1 1 d . . . . .
F19 F 0.22299(9) 0.56919(8) 1.52417(7) 0.0339(3) Uani 1 1 d . . . . .
F3 F 0.15457(10) 0.19466(8) 1.42806(8) 0.0395(3) Uani 1 1 d . . . . .
F34 F 0.28194(11) 0.68716(8) 1.00877(8) 0.0457(4) Uani 1 1 d . . . . .
F10 F 0.16182(10) 0.25240(8) 1.52615(7) 0.0391(3) Uani 1 1 d . . . . .
F22 F 0.10861(9) 0.64820(9) 1.39549(8) 0.0404(3) Uani 1 1 d . . . . .
O1 O 0.25834(10) 0.36005(8) 1.34179(8) 0.0229(3) Uani 1 1 d . . . . .
F4 F 0.07942(9) 0.38768(8) 1.28894(8) 0.0374(3) Uani 1 1 d . . . . .
O3 O 0.33343(9) 0.47709(8) 1.21562(7) 0.0228(3) Uani 1 1 d . . . . .
F8 F 0.05775(10) 0.39300(9) 1.50748(8) 0.0434(3) Uani 1 1 d . . . . .
F38 F 0.11908(9) 0.48818(10) 1.09920(9) 0.0458(4) Uani 1 1 d . . . . .
F36 F 0.19749(10) 0.59634(9) 0.99043(7) 0.0439(4) Uani 1 1 d . . . . .
F45 F 0.68604(9) 0.38082(10) 1.21828(9) 0.0482(4) Uani 1 1 d . . . . .
F37 F 0.10628(10) 0.64871(9) 1.06479(8) 0.0487(4) Uani 1 1 d . . . . .
F43 F 0.58716(10) 0.23081(9) 1.12455(9) 0.0458(4) Uani 1 1 d . . . . .
F7 F -0.04744(9) 0.41886(9) 1.38815(9) 0.0454(3) Uani 1 1 d . . . . .
F5 F 0.01220(10) 0.28890(10) 1.34537(9) 0.0473(4) Uani 1 1 d . . . . .
F28 F 0.72183(10) 0.50738(11) 1.29655(10) 0.0514(4) Uani 1 1 d . . . . .
F6 F -0.00741(10) 0.29793(9) 1.47556(9) 0.0468(4) Uani 1 1 d . . . . .
F12 F 0.32143(12) 0.18099(9) 1.55669(8) 0.0511(4) Uani 1 1 d . . . . .
F29 F 0.77321(10) 0.34714(11) 1.38157(11) 0.0588(5) Uani 1 1 d . . . . .
F15 F 0.53100(10) 0.14309(9) 1.31370(9) 0.0464(4) Uani 1 1 d . . . . .
F44 F 0.72420(10) 0.25407(11) 1.18056(11) 0.0588(5) Uani 1 1 d . . . . .
F30 F 0.63843(11) 0.26908(9) 1.46495(10) 0.0537(4) Uani 1 1 d . . . . .
F14 F 0.58821(12) 0.04935(10) 1.45851(11) 0.0659(5) Uani 1 1 d . . . . .
F13 F 0.47943(14) 0.07302(11) 1.57709(10) 0.0690(5) Uani 1 1 d . . . . .
C22 C 0.18005(13) 0.14955(12) 1.18225(11) 0.0229(4) Uani 1 1 d . . . . .
H22 H 0.202823 0.195968 1.165623 0.027 Uiso 1 1 calc R U . . .
C3 C 0.33598(14) 0.27529(11) 0.84027(11) 0.0211(4) Uani 1 1 d . . . . .
H3 H 0.400620 0.259102 0.850553 0.025 Uiso 1 1 calc R U . . .
C18 C 0.23323(14) 0.07014(12) 1.22108(11) 0.0232(4) Uani 1 1 d . . . . .
C21 C 0.08843(14) 0.15014(12) 1.17168(11) 0.0247(4) Uani 1 1 d . . . . .
C4 C 0.26404(14) 0.31556(11) 0.87653(11) 0.0220(4) Uani 1 1 d . . . . .
C5 C 0.17922(14) 0.32227(11) 0.84797(11) 0.0231(4) Uani 1 1 d . . . . .
H5 H 0.118081 0.343609 0.865290 0.028 Uiso 1 1 calc R U . . .
C74 C 0.27831(15) 0.44958(13) 1.12669(12) 0.0275(4) Uani 1 1 d . . . . .
C14 C 0.27578(15) 0.35065(13) 0.92965(12) 0.0280(4) Uani 1 1 d . . . . .
C76 C 0.48173(15) 0.34603(13) 1.13221(11) 0.0264(4) Uani 1 1 d . . . . .
C36 C 0.31068(15) -0.14412(12) 1.03548(12) 0.0263(4) Uani 1 1 d . . . . .
C2 C 0.29851(14) 0.26160(11) 0.78488(10) 0.0212(4) Uani 1 1 d . . . . .
C19 C 0.17114(15) 0.01756(12) 1.23437(11) 0.0259(4) Uani 1 1 d . . . . .
C75 C 0.45864(14) 0.41241(12) 1.14951(11) 0.0234(4) Uani 1 1 d . . . . .
C23 C 0.32563(14) 0.05788(12) 1.25392(11) 0.0257(4) Uani 1 1 d . . . . .
C12 C 0.46827(14) 0.21745(13) 0.74294(12) 0.0278(4) Uani 1 1 d . . . . .
H12A H 0.479072 0.267503 0.737615 0.042 Uiso 1 1 calc R U . . .
H12B H 0.509603 0.199590 0.705712 0.042 Uiso 1 1 calc R U . . .
H12C H 0.481935 0.176474 0.794579 0.042 Uiso 1 1 calc R U . . .
C20 C 0.08475(14) 0.06883(13) 1.20381(12) 0.0267(4) Uani 1 1 d . . . . .
H20 H 0.031235 0.051264 1.204637 0.032 Uiso 1 1 calc R U . . .
C63 C 0.49101(15) 0.47153(13) 1.37737(11) 0.0258(4) Uani 1 1 d . . . . .
C13 C 0.35400(15) 0.15170(12) 0.73549(12) 0.0274(4) Uani 1 1 d . . . . .
H13A H 0.373140 0.109642 0.785560 0.041 Uiso 1 1 calc R U . . .
H13B H 0.393719 0.137756 0.695418 0.041 Uiso 1 1 calc R U . . .
H13C H 0.288077 0.156801 0.729861 0.041 Uiso 1 1 calc R U . . .
C37 C 0.36064(14) -0.11186(12) 0.96465(12) 0.0244(4) Uani 1 1 d . . . . .
C24 C 0.29945(17) 0.05867(14) 1.33386(12) 0.0337(5) Uani 1 1 d . . . . .
H24A H 0.355934 0.055031 1.355477 0.050 Uiso 1 1 calc R U . . .
H24B H 0.273090 0.013004 1.367251 0.050 Uiso 1 1 calc R U . . .
H24C H 0.252766 0.108486 1.329460 0.050 Uiso 1 1 calc R U . . .
C69 C 0.36007(14) 0.47156(12) 1.14699(11) 0.0229(4) Uani 1 1 d . . . . .
C50 C 0.18944(16) 0.31434(13) 1.46643(12) 0.0299(4) Uani 1 1 d . . . . .
C35 C 0.21360(16) -0.12056(13) 1.02156(15) 0.0357(5) Uani 1 1 d . . . . .
C64 C 0.56308(16) 0.50852(14) 1.33651(12) 0.0302(5) Uani 1 1 d . . . . .
C80 C 0.53142(15) 0.42066(13) 1.17923(12) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.19765(14) 0.29264(11) 0.78948(11) 0.0230(4) Uani 1 1 d . . . . .
C46 C 0.16880(16) 0.26503(13) 1.37307(13) 0.0305(5) Uani 1 1 d . . . . .
C26 C 0.36997(15) 0.12826(14) 1.20452(13) 0.0316(5) Uani 1 1 d . . . . .
H26A H 0.330934 0.176702 1.210058 0.047 Uiso 1 1 calc R U . . .
H26B H 0.374123 0.136688 1.150979 0.047 Uiso 1 1 calc R U . . .
H26C H 0.433188 0.116351 1.220960 0.047 Uiso 1 1 calc R U . . .
C57 C 0.38363(14) 0.51073(12) 1.37564(11) 0.0215(4) Uani 1 1 d . . . . .
C45 C 0.24100(15) 0.29167(12) 1.39964(11) 0.0248(4) Uani 1 1 d . . . . .
C10 C 0.36503(14) 0.23124(12) 0.72868(11) 0.0249(4) Uani 1 1 d . . . . .
C77 C 0.57004(16) 0.29371(14) 1.14220(13) 0.0328(5) Uani 1 1 d . . . . .
C49 C 0.09628(16) 0.38080(14) 1.44452(13) 0.0327(5) Uani 1 1 d . . . . .
C33 C -0.07103(14) 0.20880(14) 1.11641(13) 0.0332(5) Uani 1 1 d . . . . .
H33A H -0.044121 0.199856 1.070549 0.050 Uiso 1 1 calc R U . . .
H33B H -0.124198 0.256159 1.102993 0.050 Uiso 1 1 calc R U . . .
H33C H -0.092860 0.162026 1.153913 0.050 Uiso 1 1 calc R U . . .
C31 C 0.00379(14) 0.22181(13) 1.15028(13) 0.0303(5) Uani 1 1 d . . . . .
C28 C 0.26189(17) -0.12125(13) 1.24251(13) 0.0346(5) Uani 1 1 d . . . . .
H28A H 0.245572 -0.110189 1.191766 0.052 Uiso 1 1 calc R U . . .
H28B H 0.270559 -0.178479 1.275057 0.052 Uiso 1 1 calc R U . . .
H28C H 0.320340 -0.105808 1.238136 0.052 Uiso 1 1 calc R U . . .
C30 C 0.18209(17) -0.07298(13) 1.27797(13) 0.0333(5) Uani 1 1 d . . . . .
C58 C 0.34817(15) 0.51848(12) 1.45324(11) 0.0253(4) Uani 1 1 d . . . . .
C51 C 0.33286(16) 0.22261(12) 1.42108(12) 0.0285(4) Uani 1 1 d . . . . .
C15 C 0.28639(17) 0.28782(14) 1.01098(12) 0.0329(5) Uani 1 1 d . . . . .
H15A H 0.230473 0.266390 1.028669 0.049 Uiso 1 1 calc R U . . .
H15B H 0.293341 0.312067 1.043915 0.049 Uiso 1 1 calc R U . . .
H15C H 0.342225 0.244404 1.012895 0.049 Uiso 1 1 calc R U . . .
C71 C 0.27022(17) 0.62115(13) 1.07114(12) 0.0341(5) Uani 1 1 d . . . . .
C70 C 0.36493(15) 0.55599(13) 1.08336(11) 0.0283(4) Uani 1 1 d . . . . .
C62 C 0.35144(15) 0.59679(12) 1.31253(11) 0.0240(4) Uani 1 1 d . . . . .
C56 C 0.39263(16) 0.20915(12) 1.36185(12) 0.0294(4) Uani 1 1 d . . . . .
C68 C 0.52120(16) 0.38902(13) 1.42081(12) 0.0291(4) Uani 1 1 d . . . . .
C6 C 0.11518(15) 0.30678(13) 0.74362(12) 0.0306(5) Uani 1 1 d . . . . .
C39 C 0.20402(17) -0.07431(14) 0.94233(17) 0.0401(6) Uani 1 1 d . . . . .
C73 C 0.18195(15) 0.51193(15) 1.12067(13) 0.0332(5) Uani 1 1 d . . . . .
C38 C 0.29513(17) -0.06913(12) 0.90675(13) 0.0317(5) Uani 1 1 d . . . . .
C61 C 0.24256(15) 0.62932(12) 1.31500(12) 0.0262(4) Uani 1 1 d . . . . .
C59 C 0.24114(15) 0.55362(13) 1.46121(11) 0.0263(4) Uani 1 1 d . . . . .
C55 C 0.47788(17) 0.15210(14) 1.37309(15) 0.0364(5) Uani 1 1 d . . . . .
C8 C 0.12507(16) 0.24769(15) 0.70868(14) 0.0358(5) Uani 1 1 d . . . . .
H8A H 0.179838 0.250258 0.672280 0.054 Uiso 1 1 calc R U . . .
H8B H 0.068245 0.261401 0.682216 0.054 Uiso 1 1 calc R U . . .
H8C H 0.133470 0.193426 0.749103 0.054 Uiso 1 1 calc R U . . .
C60 C 0.20268(15) 0.63208(13) 1.39286(12) 0.0296(4) Uani 1 1 d . . . . .
C78 C 0.63909(15) 0.30515(15) 1.17043(14) 0.0369(5) Uani 1 1 d . . . . .
C34 C 0.03105(16) 0.29925(13) 1.09543(15) 0.0380(5) Uani 1 1 d . . . . .
H34A H 0.078629 0.307605 1.117716 0.057 Uiso 1 1 calc R U . . .
H34B H -0.024717 0.344258 1.086347 0.057 Uiso 1 1 calc R U . . .
H34C H 0.056735 0.295619 1.047011 0.057 Uiso 1 1 calc R U . . .
C65 C 0.65680(16) 0.46788(16) 1.33779(14) 0.0374(5) Uani 1 1 d . . . . .
C7 C 0.02346(15) 0.30457(16) 0.79462(14) 0.0390(6) Uani 1 1 d . . . . .
H7A H 0.032328 0.253848 0.840046 0.058 Uiso 1 1 calc R U . . .
H7B H -0.027461 0.309350 0.766181 0.058 Uiso 1 1 calc R U . . .
H7C H 0.007193 0.349101 0.810072 0.058 Uiso 1 1 calc R U . . .
C79 C 0.62011(15) 0.36934(15) 1.18860(13) 0.0339(5) Uani 1 1 d . . . . .
C66 C 0.68262(16) 0.38717(17) 1.38064(15) 0.0414(6) Uani 1 1 d . . . . .
C11 C 0.34938(17) 0.29658(14) 0.64755(12) 0.0342(5) Uani 1 1 d . . . . .
H11A H 0.286118 0.304220 0.633637 0.051 Uiso 1 1 calc R U . . .
H11B H 0.396249 0.280444 0.611760 0.051 Uiso 1 1 calc R U . . .
H11C H 0.355774 0.346786 0.645425 0.051 Uiso 1 1 calc R U . . .
C25 C 0.40111(16) -0.01923(14) 1.26220(13) 0.0334(5) Uani 1 1 d . . . . .
H25A H 0.456961 -0.020349 1.282849 0.050 Uiso 1 1 calc R U . . .
H25B H 0.418081 -0.021091 1.212142 0.050 Uiso 1 1 calc R U . . .
H25C H 0.376546 -0.065544 1.296888 0.050 Uiso 1 1 calc R U . . .
C03E C 0.02607(16) 0.35611(15) 1.41640(14) 0.0361(5) Uani 1 1 d . . . . .
C52 C 0.36698(18) 0.17481(14) 1.49350(13) 0.0383(5) Uani 1 1 d . . . . .
C72 C 0.18794(17) 0.59551(15) 1.06072(13) 0.0367(5) Uani 1 1 d . . . . .
C41 C 0.3578(2) -0.20151(13) 1.10814(14) 0.0416(6) Uani 1 1 d . . . . .
H41A H 0.403525 -0.178953 1.116633 0.062 Uiso 1 1 calc R U . . .
H41B H 0.390338 -0.252292 1.104435 0.062 Uiso 1 1 calc R U . . .
H41C H 0.310441 -0.210792 1.150838 0.062 Uiso 1 1 calc R U . . .
C67 C 0.61463(18) 0.34792(14) 1.42236(14) 0.0385(6) Uani 1 1 d . . . . .
C9 C 0.10273(19) 0.39189(15) 0.68031(14) 0.0432(6) Uani 1 1 d . . . . .
H9A H 0.091250 0.430225 0.703204 0.065 Uiso 1 1 calc R U . . .
H9B H 0.049095 0.404311 0.650833 0.065 Uiso 1 1 calc R U . . .
H9C H 0.159898 0.395408 0.646526 0.065 Uiso 1 1 calc R U . . .
C42 C 0.46521(15) -0.12967(15) 0.95328(16) 0.0392(6) Uani 1 1 d . . . . .
H42A H 0.483479 -0.084885 0.909214 0.059 Uiso 1 1 calc R U . . .
H42B H 0.488570 -0.178433 0.944214 0.059 Uiso 1 1 calc R U . . .
H42C H 0.492318 -0.137414 0.998926 0.059 Uiso 1 1 calc R U . . .
C47 C 0.07108(16) 0.32497(14) 1.35477(14) 0.0340(5) Uani 1 1 d . . . . .
C16 C 0.1891(2) 0.41897(15) 0.92731(16) 0.0483(7) Uani 1 1 d . . . . .
H16A H 0.181245 0.459282 0.874708 0.072 Uiso 1 1 calc R U . . .
H16B H 0.197564 0.443506 0.959494 0.072 Uiso 1 1 calc R U . . .
H16C H 0.133042 0.397769 0.946241 0.072 Uiso 1 1 calc R U . . .
C32 C -0.03686(18) 0.22805(18) 1.22623(16) 0.0480(7) Uani 1 1 d . . . . .
H32A H -0.051684 0.177514 1.262459 0.072 Uiso 1 1 calc R U . . .
H32B H -0.094285 0.271509 1.217251 0.072 Uiso 1 1 calc R U . . .
H32C H 0.009561 0.239106 1.247236 0.072 Uiso 1 1 calc R U . . .
C17 C 0.3625(2) 0.3842(2) 0.90268(16) 0.0541(8) Uani 1 1 d . . . . .
H17A H 0.418927 0.340438 0.907647 0.081 Uiso 1 1 calc R U . . .
H17B H 0.366794 0.411261 0.933884 0.081 Uiso 1 1 calc R U . . .
H17C H 0.357621 0.422505 0.849164 0.081 Uiso 1 1 calc R U . . .
C54 C 0.50690(19) 0.10568(15) 1.44597(17) 0.0463(6) Uani 1 1 d . . . . .
C29 C 0.09189(19) -0.09491(15) 1.27584(16) 0.0458(6) Uani 1 1 d . . . . .
H29A H 0.039423 -0.069049 1.301632 0.069 Uiso 1 1 calc R U . . .
H29B H 0.100920 -0.153054 1.301817 0.069 Uiso 1 1 calc R U . . .
H29C H 0.077819 -0.076591 1.222722 0.069 Uiso 1 1 calc R U . . .
C27 C 0.1985(2) -0.10019(15) 1.36264(13) 0.0449(6) Uani 1 1 d . . . . .
H27A H 0.261289 -0.096510 1.366873 0.067 Uiso 1 1 calc R U . . .
H27B H 0.193867 -0.155658 1.391461 0.067 Uiso 1 1 calc R U . . .
H27C H 0.150881 -0.065663 1.383306 0.067 Uiso 1 1 calc R U . . .
C53 C 0.4517(2) 0.11752(16) 1.50556(15) 0.0480(7) Uani 1 1 d . . . . .
C43 C 0.3194(3) -0.03527(16) 0.82232(15) 0.0610(9) Uani 1 1 d . . . . .
H43A H 0.269840 0.012198 0.796609 0.092 Uiso 1 1 calc R U . . .
H43B H 0.324927 -0.075522 0.802865 0.092 Uiso 1 1 calc R U . . .
H43C H 0.379427 -0.020433 0.812485 0.092 Uiso 1 1 calc R U . . .
C40 C 0.1363(2) -0.14811(17) 1.0796(2) 0.0647(10) Uani 1 1 d . . . . .
H40A H 0.151114 -0.155770 1.129678 0.097 Uiso 1 1 calc R U . . .
H40B H 0.130734 -0.198783 1.082296 0.097 Uiso 1 1 calc R U . . .
H40C H 0.076689 -0.107712 1.064778 0.097 Uiso 1 1 calc R U . . .
C44 C 0.1140(2) -0.04044(19) 0.9021(3) 0.0809(13) Uani 1 1 d . . . . .
H44A H 0.062567 -0.022449 0.934199 0.121 Uiso 1 1 calc R U . . .
H44B H 0.099844 -0.081738 0.892275 0.121 Uiso 1 1 calc R U . . .
H44C H 0.120677 0.004977 0.853656 0.121 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
Ag01 Ag01 2.9709(3) 2_657 ?
Ag01 P2 2.4285(5) 2_657 ?
Ag01 P3 2.4149(5) . ?
Fe1 P2 2.3240(5) . ?
Fe1 P3 2.3120(6) . ?
Fe1 P4 2.2135(6) . ?
Fe1 P1 2.2130(6) . ?
Fe1 C36 2.146(2) . ?
Fe1 C37 2.1265(19) . ?
Fe1 C35 2.124(2) . ?
Fe1 C39 2.100(2) . ?
Fe1 C38 2.111(2) . ?
Ni2 P2 2.2512(5) . ?
Ni2 P1 2.2357(6) . ?
Ni2 P5 2.2985(6) . ?
Ni2 C22 2.1556(19) . ?
Ni2 C18 2.1739(19) . ?
Ni2 C21 2.1863(19) . ?
Ni2 C19 2.166(2) . ?
Ni2 C20 2.1570(19) . ?
Ni1 P3 2.2156(5) . ?
Ni1 P4 2.2234(6) . ?
Ni1 P5 2.2654(6) . ?
Ni1 C3 2.0949(19) . ?
Ni1 C4 2.1701(19) . ?
Ni1 C5 2.1084(19) . ?
Ni1 C2 2.1444(19) . ?
Ni1 C1 2.1722(18) . ?
P2 P3 2.1335(7) . ?
P2 P1 2.6546(7) . ?
P3 P4 2.5436(7) . ?
P4 P1 2.3341(7) . ?
P4 P5 2.3364(7) . ?
P1 P5 2.2967(7) . ?
Al1 F1 1.6747(12) . ?
Al1 O2 1.7476(14) . ?
Al1 O1 1.7430(15) . ?
Al1 O3 1.7496(14) . ?
F26 C62 1.356(2) . ?
F25 C62 1.344(2) . ?
F40 C74 1.335(3) . ?
F17 C58 1.357(2) . ?
F41 C74 1.359(2) . ?
F11 C50 1.344(2) . ?
F20 C59 1.331(2) . ?
F9 C49 1.338(3) . ?
F16 C56 1.335(2) . ?
F24 C61 1.330(2) . ?
F35 C71 1.342(2) . ?
F33 C70 1.342(3) . ?
F21 C60 1.344(3) . ?
F46 C80 1.339(2) . ?
F18 C58 1.339(2) . ?
F23 C61 1.359(2) . ?
F42 C76 1.337(2) . ?
F31 C68 1.334(3) . ?
F2 C46 1.345(2) . ?
F32 C70 1.357(2) . ?
F39 C73 1.335(3) . ?
O2 C57 1.367(2) . ?
F27 C64 1.335(3) . ?
F19 C59 1.355(2) . ?
F3 C46 1.356(3) . ?
F34 C71 1.350(3) . ?
F10 C50 1.359(2) . ?
F22 C60 1.340(3) . ?
O1 C45 1.365(2) . ?
F4 C47 1.339(3) . ?
O3 C69 1.371(2) . ?
F8 C49 1.350(3) . ?
F38 C73 1.353(3) . ?
F36 C72 1.350(3) . ?
F45 C79 1.342(3) . ?
F37 C72 1.353(3) . ?
F43 C77 1.341(3) . ?
F7 C03E 1.343(3) . ?
F5 C47 1.349(3) . ?
F28 C65 1.336(3) . ?
F6 C03E 1.351(3) . ?
F12 C52 1.335(3) . ?
F29 C66 1.339(3) . ?
F15 C55 1.331(3) . ?
F44 C78 1.338(3) . ?
F30 C67 1.338(3) . ?
F14 C54 1.339(3) . ?
F13 C53 1.343(3) . ?
C22 H22 0.9500 . ?
C22 C18 1.418(3) . ?
C22 C21 1.414(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(3) . ?
C3 C2 1.453(3) . ?
C18 C19 1.479(3) . ?
C18 C23 1.536(3) . ?
C21 C20 1.419(3) . ?
C21 C31 1.520(3) . ?
C4 C5 1.422(3) . ?
C4 C14 1.523(3) . ?
C5 H5 0.9500 . ?
C5 C1 1.441(3) . ?
C74 C69 1.566(3) . ?
C74 C73 1.557(3) . ?
C14 C15 1.517(3) . ?
C14 C16 1.534(3) . ?
C14 C17 1.523(3) . ?
C76 C75 1.392(3) . ?
C76 C77 1.383(3) . ?
C36 C37 1.417(3) . ?
C36 C35 1.421(3) . ?
C36 C41 1.500(3) . ?
C2 C1 1.446(3) . ?
C2 C10 1.536(3) . ?
C19 C20 1.411(3) . ?
C19 C30 1.535(3) . ?
C75 C69 1.561(3) . ?
C75 C80 1.397(3) . ?
C23 C24 1.548(3) . ?
C23 C26 1.534(3) . ?
C23 C25 1.533(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.538(3) . ?
C20 H20 0.9500 . ?
C63 C64 1.395(3) . ?
C63 C57 1.553(3) . ?
C63 C68 1.402(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C10 1.531(3) . ?
C37 C38 1.419(3) . ?
C37 C42 1.491(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C69 C70 1.564(3) . ?
C50 C45 1.558(3) . ?
C50 C49 1.556(3) . ?
C35 C39 1.416(4) . ?
C35 C40 1.504(3) . ?
C64 C65 1.382(3) . ?
C80 C79 1.381(3) . ?
C1 C6 1.541(3) . ?
C46 C45 1.568(3) . ?
C46 C47 1.550(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C57 C58 1.571(3) . ?
C57 C62 1.560(3) . ?
C45 C51 1.564(3) . ?
C10 C11 1.535(3) . ?
C77 C78 1.364(3) . ?
C49 C03E 1.536(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C31 1.525(3) . ?
C31 C34 1.526(3) . ?
C31 C32 1.542(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C30 1.539(3) . ?
C30 C29 1.537(4) . ?
C30 C27 1.544(3) . ?
C58 C59 1.546(3) . ?
C51 C56 1.399(3) . ?
C51 C52 1.395(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C71 C70 1.557(3) . ?
C71 C72 1.526(4) . ?
C62 C61 1.557(3) . ?
C56 C55 1.387(3) . ?
C68 C67 1.380(3) . ?
C6 C8 1.525(3) . ?
C6 C7 1.541(3) . ?
C6 C9 1.537(3) . ?
C39 C38 1.421(4) . ?
C39 C44 1.502(3) . ?
C73 C72 1.534(4) . ?
C38 C43 1.504(3) . ?
C61 C60 1.550(3) . ?
C59 C60 1.542(3) . ?
C55 C54 1.374(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C78 C79 1.368(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C65 C66 1.369(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C66 C67 1.371(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C03E C47 1.538(3) . ?
C52 C53 1.383(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C54 C53 1.365(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
P2 Ag01 Ag01 85.678(13) 2_657 2_657 ?
P3 Ag01 Ag01 74.214(13) . 2_657 ?
P3 Ag01 P2 159.873(17) . 2_657 ?
P3 Fe1 P2 54.800(18) . . ?
P4 Fe1 P2 98.46(2) . . ?
P4 Fe1 P3 68.357(19) . . ?
P1 Fe1 P2 71.572(19) . . ?
P1 Fe1 P3 97.90(2) . . ?
P1 Fe1 P4 63.65(2) . . ?
C36 Fe1 P2 101.48(6) . . ?
C36 Fe1 P3 130.10(6) . . ?
C36 Fe1 P4 158.80(6) . . ?
C36 Fe1 P1 116.42(6) . . ?
C37 Fe1 P2 111.50(6) . . ?
C37 Fe1 P3 103.95(6) . . ?
C37 Fe1 P4 136.67(6) . . ?
C37 Fe1 P1 154.83(6) . . ?
C37 Fe1 C36 38.72(8) . . ?
C35 Fe1 P2 123.98(8) . . ?
C35 Fe1 P3 168.55(6) . . ?
C35 Fe1 P4 121.81(7) . . ?
C35 Fe1 P1 91.90(6) . . ?
C35 Fe1 C36 38.86(9) . . ?
C35 Fe1 C37 65.25(8) . . ?
C39 Fe1 P2 163.11(8) . . ?
C39 Fe1 P3 141.70(8) . . ?
C39 Fe1 P4 93.58(7) . . ?
C39 Fe1 P1 103.78(7) . . ?
C39 Fe1 C36 65.44(9) . . ?
C39 Fe1 C37 65.67(8) . . ?
C39 Fe1 C35 39.15(11) . . ?
C39 Fe1 C38 39.45(10) . . ?
C38 Fe1 P2 146.73(7) . . ?
C38 Fe1 P3 108.79(7) . . ?
C38 Fe1 P4 100.84(6) . . ?
C38 Fe1 P1 141.61(7) . . ?
C38 Fe1 C36 65.39(8) . . ?
C38 Fe1 C37 39.12(8) . . ?
C38 Fe1 C35 65.70(9) . . ?
P2 Ni2 P5 94.95(2) . . ?
P1 Ni2 P2 72.54(2) . . ?
P1 Ni2 P5 60.85(2) . . ?
C22 Ni2 P2 131.52(5) . . ?
C22 Ni2 P1 155.93(5) . . ?
C22 Ni2 P5 109.93(5) . . ?
C22 Ni2 C18 38.23(7) . . ?
C22 Ni2 C21 38.02(8) . . ?
C22 Ni2 C19 64.84(8) . . ?
C22 Ni2 C20 63.35(8) . . ?
C18 Ni2 P2 105.19(5) . . ?
C18 Ni2 P1 149.51(6) . . ?
C18 Ni2 P5 147.60(6) . . ?
C18 Ni2 C21 64.58(7) . . ?
C21 Ni2 P2 169.17(6) . . ?
C21 Ni2 P1 117.98(6) . . ?
C21 Ni2 P5 92.83(6) . . ?
C19 Ni2 P2 110.14(6) . . ?
C19 Ni2 P1 111.13(6) . . ?
C19 Ni2 P5 150.41(6) . . ?
C19 Ni2 C18 39.84(8) . . ?
C19 Ni2 C21 64.80(8) . . ?
C20 Ni2 P2 142.47(6) . . ?
C20 Ni2 P1 98.27(6) . . ?
C20 Ni2 P5 112.50(6) . . ?
C20 Ni2 C18 64.42(8) . . ?
C20 Ni2 C21 38.14(8) . . ?
C20 Ni2 C19 38.09(8) . . ?
P3 Ni1 P4 69.92(2) . . ?
P3 Ni1 P5 95.42(2) . . ?
P4 Ni1 P5 62.72(2) . . ?
C3 Ni1 P3 102.46(5) . . ?
C3 Ni1 P4 153.37(6) . . ?
C3 Ni1 P5 143.76(6) . . ?
C3 Ni1 C4 38.35(7) . . ?
C3 Ni1 C5 64.55(8) . . ?
C3 Ni1 C2 40.08(7) . . ?
C3 Ni1 C1 65.90(7) . . ?
C4 Ni1 P3 128.81(6) . . ?
C4 Ni1 P4 160.81(6) . . ?
C4 Ni1 P5 106.91(5) . . ?
C4 Ni1 C1 66.06(7) . . ?
C5 Ni1 P3 166.68(6) . . ?
C5 Ni1 P4 122.93(6) . . ?
C5 Ni1 P5 94.19(6) . . ?
C5 Ni1 C4 38.80(8) . . ?
C5 Ni1 C2 65.45(7) . . ?
C5 Ni1 C1 39.31(7) . . ?
C2 Ni1 P3 107.00(5) . . ?
C2 Ni1 P4 116.02(6) . . ?
C2 Ni1 P5 155.68(5) . . ?
C2 Ni1 C4 66.12(7) . . ?
C2 Ni1 C1 39.13(7) . . ?
C1 Ni1 P3 140.12(5) . . ?
C1 Ni1 P4 102.90(6) . . ?
C1 Ni1 P5 116.57(6) . . ?
Ag01 P2 P1 160.11(2) 2_657 . ?
Fe1 P2 Ag01 112.04(2) . 2_657 ?
Fe1 P2 P1 52.269(16) . . ?
Ni2 P2 Ag01 142.03(2) . 2_657 ?
Ni2 P2 Fe1 105.30(2) . . ?
Ni2 P2 P1 53.458(17) . . ?
P3 P2 Ag01 91.69(2) . 2_657 ?
P3 P2 Fe1 62.312(19) . . ?
P3 P2 Ni2 112.02(2) . . ?
P3 P2 P1 90.26(2) . . ?
Ag01 P3 P4 149.00(2) . . ?
Fe1 P3 Ag01 118.16(2) . . ?
Fe1 P3 P4 53.986(17) . . ?
Ni1 P3 Ag01 128.11(2) . . ?
Ni1 P3 Fe1 108.11(2) . . ?
Ni1 P3 P4 55.183(17) . . ?
P2 P3 Ag01 108.40(2) . . ?
P2 P3 Fe1 62.888(19) . . ?
P2 P3 Ni1 112.81(2) . . ?
P2 P3 P4 94.19(2) . . ?
Fe1 P4 Ni1 111.43(2) . . ?
Fe1 P4 P3 57.657(17) . . ?
Fe1 P4 P1 58.166(19) . . ?
Fe1 P4 P5 105.30(2) . . ?
Ni1 P4 P3 54.896(17) . . ?
Ni1 P4 P1 108.98(2) . . ?
Ni1 P4 P5 59.518(19) . . ?
P1 P4 P3 88.70(2) . . ?
P1 P4 P5 58.91(2) . . ?
P5 P4 P3 85.47(2) . . ?
Fe1 P1 Ni2 109.69(2) . . ?
Fe1 P1 P2 56.159(17) . . ?
Fe1 P1 P4 58.186(19) . . ?
Fe1 P1 P5 106.66(3) . . ?
Ni2 P1 P2 53.997(16) . . ?
Ni2 P1 P4 110.42(3) . . ?
Ni2 P1 P5 60.93(2) . . ?
P4 P1 P2 86.85(2) . . ?
P5 P1 P2 84.93(2) . . ?
P5 P1 P4 60.59(2) . . ?
Ni2 P5 P4 108.15(2) . . ?
Ni1 P5 Ni2 114.50(2) . . ?
Ni1 P5 P4 57.759(19) . . ?
Ni1 P5 P1 108.84(2) . . ?
P1 P5 Ni2 58.22(2) . . ?
P1 P5 P4 60.50(2) . . ?
F1 Al1 O2 109.54(7) . . ?
F1 Al1 O1 110.01(7) . . ?
F1 Al1 O3 109.53(7) . . ?
O2 Al1 O3 110.02(7) . . ?
O1 Al1 O2 109.31(7) . . ?
O1 Al1 O3 108.42(7) . . ?
C57 O2 Al1 137.75(12) . . ?
C45 O1 Al1 138.10(13) . . ?
C69 O3 Al1 136.16(13) . . ?
Ni2 C22 H22 123.1 . . ?
C18 C22 Ni2 71.59(11) . . ?
C18 C22 H22 124.7 . . ?
C21 C22 Ni2 72.17(11) . . ?
C21 C22 H22 124.7 . . ?
C21 C22 C18 110.65(19) . . ?
Ni1 C3 H3 121.5 . . ?
C4 C3 Ni1 73.73(11) . . ?
C4 C3 H3 124.5 . . ?
C4 C3 C2 111.01(17) . . ?
C2 C3 Ni1 71.79(11) . . ?
C2 C3 H3 124.5 . . ?
C22 C18 Ni2 70.19(11) . . ?
C22 C18 C19 106.23(17) . . ?
C22 C18 C23 118.15(18) . . ?
C19 C18 Ni2 69.80(11) . . ?
C19 C18 C23 133.96(18) . . ?
C23 C18 Ni2 135.46(13) . . ?
C22 C21 Ni2 69.82(11) . . ?
C22 C21 C20 106.10(18) . . ?
C22 C21 C31 126.66(19) . . ?
C20 C21 Ni2 69.81(11) . . ?
C20 C21 C31 125.42(19) . . ?
C31 C21 Ni2 136.86(15) . . ?
C3 C4 Ni1 67.92(11) . . ?
C3 C4 C5 105.23(17) . . ?
C3 C4 C14 126.90(18) . . ?
C5 C4 Ni1 68.26(11) . . ?
C5 C4 C14 127.68(18) . . ?
C14 C4 Ni1 131.73(14) . . ?
Ni1 C5 H5 121.6 . . ?
C4 C5 Ni1 72.95(11) . . ?
C4 C5 H5 124.2 . . ?
C4 C5 C1 111.52(17) . . ?
C1 C5 Ni1 72.74(11) . . ?
C1 C5 H5 124.2 . . ?
F40 C74 F41 108.50(17) . . ?
F40 C74 C69 110.33(16) . . ?
F40 C74 C73 107.63(18) . . ?
F41 C74 C69 112.37(17) . . ?
F41 C74 C73 103.97(16) . . ?
C73 C74 C69 113.68(18) . . ?
C4 C14 C16 109.09(18) . . ?
C4 C14 C17 109.41(18) . . ?
C15 C14 C4 111.20(17) . . ?
C15 C14 C16 109.16(19) . . ?
C15 C14 C17 109.2(2) . . ?
C17 C14 C16 108.7(2) . . ?
F42 C76 C75 123.24(18) . . ?
F42 C76 C77 114.13(19) . . ?
C77 C76 C75 122.6(2) . . ?
C37 C36 Fe1 69.88(11) . . ?
C37 C36 C35 107.7(2) . . ?
C37 C36 C41 123.4(2) . . ?
C35 C36 Fe1 69.74(12) . . ?
C35 C36 C41 128.4(2) . . ?
C41 C36 Fe1 131.93(15) . . ?
C3 C2 Ni1 68.13(10) . . ?
C3 C2 C10 120.48(17) . . ?
C1 C2 Ni1 71.48(11) . . ?
C1 C2 C3 106.44(16) . . ?
C1 C2 C10 132.44(17) . . ?
C10 C2 Ni1 131.64(13) . . ?
C18 C19 Ni2 70.36(11) . . ?
C18 C19 C30 132.97(19) . . ?
C20 C19 Ni2 70.61(11) . . ?
C20 C19 C18 106.03(18) . . ?
C20 C19 C30 120.7(2) . . ?
C30 C19 Ni2 128.09(14) . . ?
C76 C75 C69 127.39(19) . . ?
C76 C75 C80 114.37(18) . . ?
C80 C75 C69 117.93(18) . . ?
C18 C23 C24 106.67(17) . . ?
C26 C23 C18 109.86(16) . . ?
C26 C23 C24 107.77(18) . . ?
C25 C23 C18 116.51(18) . . ?
C25 C23 C24 108.29(17) . . ?
C25 C23 C26 107.44(18) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
Ni2 C20 H20 123.7 . . ?
C21 C20 Ni2 72.04(11) . . ?
C21 C20 H20 124.5 . . ?
C19 C20 Ni2 71.31(11) . . ?
C19 C20 C21 110.98(19) . . ?
C19 C20 H20 124.5 . . ?
C64 C63 C57 127.15(19) . . ?
C64 C63 C68 114.5(2) . . ?
C68 C63 C57 118.20(19) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
C36 C37 Fe1 71.40(11) . . ?
C36 C37 C38 108.40(19) . . ?
C36 C37 C42 124.6(2) . . ?
C38 C37 Fe1 69.85(11) . . ?
C38 C37 C42 126.6(2) . . ?
C42 C37 Fe1 130.51(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C69 C74 106.69(16) . . ?
O3 C69 C75 111.23(16) . . ?
O3 C69 C70 109.33(16) . . ?
C75 C69 C74 114.93(16) . . ?
C75 C69 C70 108.73(16) . . ?
C70 C69 C74 105.70(16) . . ?
F11 C50 F10 108.53(17) . . ?
F11 C50 C45 109.53(17) . . ?
F11 C50 C49 108.37(18) . . ?
F10 C50 C45 112.91(17) . . ?
F10 C50 C49 103.45(18) . . ?
C49 C50 C45 113.75(17) . . ?
C36 C35 Fe1 71.41(12) . . ?
C36 C35 C40 125.6(3) . . ?
C39 C35 Fe1 69.50(12) . . ?
C39 C35 C36 108.1(2) . . ?
C39 C35 C40 126.0(3) . . ?
C40 C35 Fe1 130.00(17) . . ?
F27 C64 C63 121.88(19) . . ?
F27 C64 C65 114.8(2) . . ?
C65 C64 C63 123.3(2) . . ?
F46 C80 C75 121.89(18) . . ?
F46 C80 C79 114.58(19) . . ?
C79 C80 C75 123.5(2) . . ?
C5 C1 Ni1 67.96(10) . . ?
C5 C1 C2 105.60(16) . . ?
C5 C1 C6 118.57(17) . . ?
C2 C1 Ni1 69.39(10) . . ?
C2 C1 C6 135.51(18) . . ?
C6 C1 Ni1 131.15(15) . . ?
F2 C46 F3 106.94(17) . . ?
F2 C46 C45 111.53(17) . . ?
F2 C46 C47 105.77(18) . . ?
F3 C46 C45 109.41(17) . . ?
F3 C46 C47 107.41(18) . . ?
C47 C46 C45 115.36(18) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C57 C63 111.61(15) . . ?
O2 C57 C58 108.55(15) . . ?
O2 C57 C62 105.66(15) . . ?
C63 C57 C58 108.75(16) . . ?
C63 C57 C62 116.59(17) . . ?
C62 C57 C58 105.27(15) . . ?
O1 C45 C50 106.85(16) . . ?
O1 C45 C46 108.39(16) . . ?
O1 C45 C51 111.61(17) . . ?
C50 C45 C46 105.99(17) . . ?
C50 C45 C51 114.74(17) . . ?
C51 C45 C46 108.96(17) . . ?
C2 C10 C12 110.59(17) . . ?
C13 C10 C2 113.04(17) . . ?
C13 C10 C12 106.64(16) . . ?
C13 C10 C11 111.59(17) . . ?
C11 C10 C2 108.69(16) . . ?
C11 C10 C12 106.05(18) . . ?
F43 C77 C76 119.3(2) . . ?
F43 C77 C78 120.0(2) . . ?
C78 C77 C76 120.7(2) . . ?
F9 C49 F8 107.80(18) . . ?
F9 C49 C50 112.14(18) . . ?
F9 C49 C03E 108.62(19) . . ?
F8 C49 C50 107.70(19) . . ?
F8 C49 C03E 108.82(18) . . ?
C03E C49 C50 111.65(18) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
C21 C31 C33 111.68(18) . . ?
C21 C31 C34 112.33(18) . . ?
C21 C31 C32 104.85(18) . . ?
C33 C31 C34 109.82(19) . . ?
C33 C31 C32 108.79(19) . . ?
C34 C31 C32 109.2(2) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C28 H28A 109.5 . . ?
C30 C28 H28B 109.5 . . ?
C30 C28 H28C 109.5 . . ?
C19 C30 C28 112.38(18) . . ?
C19 C30 C29 110.37(19) . . ?
C19 C30 C27 110.54(19) . . ?
C28 C30 C27 110.13(19) . . ?
C29 C30 C28 106.0(2) . . ?
C29 C30 C27 107.2(2) . . ?
F17 C58 C57 109.67(16) . . ?
F17 C58 C59 108.25(16) . . ?
F18 C58 F17 106.47(16) . . ?
F18 C58 C57 111.37(16) . . ?
F18 C58 C59 106.01(17) . . ?
C59 C58 C57 114.69(16) . . ?
C56 C51 C45 118.09(18) . . ?
C52 C51 C45 127.4(2) . . ?
C52 C51 C56 114.4(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F35 C71 F34 107.48(18) . . ?
F35 C71 C70 109.41(17) . . ?
F35 C71 C72 108.76(19) . . ?
F34 C71 C70 108.35(19) . . ?
F34 C71 C72 108.88(18) . . ?
C72 C71 C70 113.78(19) . . ?
F33 C70 F32 106.80(17) . . ?
F33 C70 C69 112.35(16) . . ?
F33 C70 C71 105.81(18) . . ?
F32 C70 C69 109.52(17) . . ?
F32 C70 C71 106.94(16) . . ?
C71 C70 C69 114.96(18) . . ?
F26 C62 C57 114.30(16) . . ?
F26 C62 C61 104.19(15) . . ?
F25 C62 F26 107.78(16) . . ?
F25 C62 C57 109.91(15) . . ?
F25 C62 C61 108.15(16) . . ?
C61 C62 C57 112.16(16) . . ?
F16 C56 C51 122.03(19) . . ?
F16 C56 C55 114.3(2) . . ?
C55 C56 C51 123.7(2) . . ?
F31 C68 C63 121.79(19) . . ?
F31 C68 C67 115.7(2) . . ?
C67 C68 C63 122.5(2) . . ?
C8 C6 C1 116.42(17) . . ?
C8 C6 C7 106.4(2) . . ?
C8 C6 C9 109.62(19) . . ?
C7 C6 C1 110.11(17) . . ?
C9 C6 C1 106.66(19) . . ?
C9 C6 C7 107.26(19) . . ?
C35 C39 Fe1 71.35(13) . . ?
C35 C39 C38 108.17(19) . . ?
C35 C39 C44 126.0(3) . . ?
C38 C39 Fe1 70.69(12) . . ?
C38 C39 C44 125.8(3) . . ?
C44 C39 Fe1 126.23(17) . . ?
F39 C73 F38 107.75(18) . . ?
F39 C73 C74 112.28(17) . . ?
F39 C73 C72 108.95(19) . . ?
F38 C73 C74 107.73(18) . . ?
F38 C73 C72 108.42(18) . . ?
C72 C73 C74 111.56(19) . . ?
C37 C38 Fe1 71.03(11) . . ?
C37 C38 C39 107.6(2) . . ?
C37 C38 C43 125.7(2) . . ?
C39 C38 Fe1 69.87(13) . . ?
C39 C38 C43 126.1(2) . . ?
C43 C38 Fe1 131.19(16) . . ?
F24 C61 F23 106.45(16) . . ?
F24 C61 C62 113.28(16) . . ?
F24 C61 C60 109.69(17) . . ?
F23 C61 C62 107.83(17) . . ?
F23 C61 C60 107.19(16) . . ?
C60 C61 C62 112.05(17) . . ?
F20 C59 F19 107.73(16) . . ?
F20 C59 C58 110.52(17) . . ?
F20 C59 C60 108.57(17) . . ?
F19 C59 C58 108.21(17) . . ?
F19 C59 C60 107.67(17) . . ?
C60 C59 C58 113.94(17) . . ?
F15 C55 C56 120.1(2) . . ?
F15 C55 C54 120.6(2) . . ?
C54 C55 C56 119.2(2) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F21 C60 C61 108.79(17) . . ?
F21 C60 C59 108.33(17) . . ?
F22 C60 F21 108.06(17) . . ?
F22 C60 C61 108.83(18) . . ?
F22 C60 C59 109.91(18) . . ?
C59 C60 C61 112.81(17) . . ?
F44 C78 C77 120.5(2) . . ?
F44 C78 C79 120.4(2) . . ?
C77 C78 C79 119.1(2) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F28 C65 C64 119.9(2) . . ?
F28 C65 C66 120.2(2) . . ?
C66 C65 C64 119.9(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F45 C79 C80 119.9(2) . . ?
F45 C79 C78 120.3(2) . . ?
C78 C79 C80 119.7(2) . . ?
F29 C66 C65 120.3(3) . . ?
F29 C66 C67 120.5(2) . . ?
C65 C66 C67 119.2(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F7 C03E F6 107.56(18) . . ?
F7 C03E C49 109.67(19) . . ?
F7 C03E C47 109.1(2) . . ?
F6 C03E C49 109.6(2) . . ?
F6 C03E C47 108.49(19) . . ?
C49 C03E C47 112.23(18) . . ?
F12 C52 C51 123.0(2) . . ?
F12 C52 C53 114.4(2) . . ?
C53 C52 C51 122.5(2) . . ?
F36 C72 F37 107.32(17) . . ?
F36 C72 C71 108.9(2) . . ?
F36 C72 C73 109.4(2) . . ?
F37 C72 C71 109.7(2) . . ?
F37 C72 C73 108.9(2) . . ?
C71 C72 C73 112.53(18) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F30 C67 C68 119.3(2) . . ?
F30 C67 C66 120.1(2) . . ?
C66 C67 C68 120.5(2) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
F4 C47 F5 107.88(19) . . ?
F4 C47 C46 108.96(18) . . ?
F4 C47 C03E 108.43(19) . . ?
F5 C47 C46 108.61(19) . . ?
F5 C47 C03E 108.26(19) . . ?
C03E C47 C46 114.52(19) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F14 C54 C55 120.5(3) . . ?
F14 C54 C53 120.3(2) . . ?
C53 C54 C55 119.2(2) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F13 C53 C52 119.2(3) . . ?
F13 C53 C54 119.9(2) . . ?
C54 C53 C52 120.9(2) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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 C36 C37 C38 -60.32(14) . . . . ?
Fe1 C36 C37 C42 126.9(2) . . . . ?
Fe1 C36 C35 C39 60.10(15) . . . . ?
Fe1 C36 C35 C40 -126.4(2) . . . . ?
Fe1 C37 C38 C39 -60.60(14) . . . . ?
Fe1 C37 C38 C43 127.6(2) . . . . ?
Fe1 C35 C39 C38 61.43(15) . . . . ?
Fe1 C35 C39 C44 -121.7(2) . . . . ?
Fe1 C39 C38 C37 61.35(14) . . . . ?
Fe1 C39 C38 C43 -126.9(2) . . . . ?
Ni2 C22 C18 C19 -60.84(12) . . . . ?
Ni2 C22 C18 C23 131.80(16) . . . . ?
Ni2 C22 C21 C20 60.74(13) . . . . ?
Ni2 C22 C21 C31 -134.1(2) . . . . ?
Ni2 C18 C19 C20 -62.01(13) . . . . ?
Ni2 C18 C19 C30 124.2(2) . . . . ?
Ni2 C18 C23 C24 175.55(16) . . . . ?
Ni2 C18 C23 C26 59.0(2) . . . . ?
Ni2 C18 C23 C25 -63.4(3) . . . . ?
Ni2 C21 C20 C19 60.98(14) . . . . ?
Ni2 C21 C31 C33 59.9(3) . . . . ?
Ni2 C21 C31 C34 -64.0(3) . . . . ?
Ni2 C21 C31 C32 177.57(19) . . . . ?
Ni2 C19 C20 C21 -61.42(14) . . . . ?
Ni2 C19 C30 C28 34.0(3) . . . . ?
Ni2 C19 C30 C29 -84.2(2) . . . . ?
Ni2 C19 C30 C27 157.46(17) . . . . ?
Ni1 C3 C4 C5 -58.35(13) . . . . ?
Ni1 C3 C4 C14 126.41(19) . . . . ?
Ni1 C3 C2 C1 61.62(13) . . . . ?
Ni1 C3 C2 C10 -126.48(17) . . . . ?
Ni1 C4 C5 C1 -62.96(14) . . . . ?
Ni1 C4 C14 C15 7.2(3) . . . . ?
Ni1 C4 C14 C16 -113.2(2) . . . . ?
Ni1 C4 C14 C17 128.0(2) . . . . ?
Ni1 C5 C1 C2 -59.52(13) . . . . ?
Ni1 C5 C1 C6 126.01(18) . . . . ?
Ni1 C2 C1 C5 58.58(13) . . . . ?
Ni1 C2 C1 C6 -128.4(2) . . . . ?
Ni1 C2 C10 C12 -85.4(2) . . . . ?
Ni1 C2 C10 C13 34.1(3) . . . . ?
Ni1 C2 C10 C11 158.60(16) . . . . ?
Ni1 C1 C6 C8 -70.0(3) . . . . ?
Ni1 C1 C6 C7 51.3(3) . . . . ?
Ni1 C1 C6 C9 167.34(16) . . . . ?
Al1 O2 C57 C63 -42.1(2) . . . . ?
Al1 O2 C57 C58 -161.98(14) . . . . ?
Al1 O2 C57 C62 85.5(2) . . . . ?
Al1 O1 C45 C50 88.8(2) . . . . ?
Al1 O1 C45 C46 -157.40(15) . . . . ?
Al1 O1 C45 C51 -37.4(3) . . . . ?
Al1 O3 C69 C74 90.2(2) . . . . ?
Al1 O3 C69 C75 -35.8(3) . . . . ?
Al1 O3 C69 C70 -155.90(15) . . . . ?
F1 Al1 O2 C57 52.47(19) . . . . ?
F1 Al1 O1 C45 40.9(2) . . . . ?
F1 Al1 O3 C69 36.8(2) . . . . ?
F26 C62 C61 F24 170.08(15) . . . . ?
F26 C62 C61 F23 52.6(2) . . . . ?
F26 C62 C61 C60 -65.2(2) . . . . ?
F25 C62 C61 F24 55.6(2) . . . . ?
F25 C62 C61 F23 -61.9(2) . . . . ?
F25 C62 C61 C60 -179.66(16) . . . . ?
F40 C74 C69 O3 -61.9(2) . . . . ?
F40 C74 C69 C75 61.9(2) . . . . ?
F40 C74 C69 C70 -178.25(15) . . . . ?
F40 C74 C73 F39 57.9(2) . . . . ?
F40 C74 C73 F38 -60.6(2) . . . . ?
F40 C74 C73 C72 -179.46(17) . . . . ?
F17 C58 C59 F20 -164.94(15) . . . . ?
F17 C58 C59 F19 -47.2(2) . . . . ?
F17 C58 C59 C60 72.5(2) . . . . ?
F41 C74 C69 O3 176.83(16) . . . . ?
F41 C74 C69 C75 -59.4(2) . . . . ?
F41 C74 C69 C70 60.5(2) . . . . ?
F41 C74 C73 F39 172.88(18) . . . . ?
F41 C74 C73 F38 54.4(2) . . . . ?
F41 C74 C73 C72 -64.5(2) . . . . ?
F11 C50 C45 O1 -63.4(2) . . . . ?
F11 C50 C45 C46 -178.86(16) . . . . ?
F11 C50 C45 C51 60.9(2) . . . . ?
F11 C50 C49 F9 58.8(2) . . . . ?
F11 C50 C49 F8 -59.6(2) . . . . ?
F11 C50 C49 C03E -179.03(17) . . . . ?
F20 C59 C60 F21 159.71(16) . . . . ?
F20 C59 C60 F22 41.8(2) . . . . ?
F20 C59 C60 C61 -79.8(2) . . . . ?
F9 C49 C03E F7 -47.2(2) . . . . ?
F9 C49 C03E F6 -165.12(17) . . . . ?
F9 C49 C03E C47 74.2(2) . . . . ?
F16 C56 C55 F15 -0.8(3) . . . . ?
F16 C56 C55 C54 178.7(2) . . . . ?
F24 C61 C60 F21 -161.07(16) . . . . ?
F24 C61 C60 F22 -43.6(2) . . . . ?
F24 C61 C60 C59 78.7(2) . . . . ?
F35 C71 C70 F33 -53.7(2) . . . . ?
F35 C71 C70 F32 -167.25(18) . . . . ?
F35 C71 C70 C69 70.9(2) . . . . ?
F35 C71 C72 F36 163.59(17) . . . . ?
F35 C71 C72 F37 46.4(2) . . . . ?
F35 C71 C72 C73 -75.0(2) . . . . ?
F46 C80 C79 F45 -2.3(3) . . . . ?
F46 C80 C79 C78 175.0(2) . . . . ?
F18 C58 C59 F20 -51.0(2) . . . . ?
F18 C58 C59 F19 66.7(2) . . . . ?
F18 C58 C59 C60 -173.60(16) . . . . ?
F23 C61 C60 F21 -45.9(2) . . . . ?
F23 C61 C60 F22 71.6(2) . . . . ?
F23 C61 C60 C59 -166.11(17) . . . . ?
F42 C76 C75 C69 4.3(3) . . . . ?
F42 C76 C75 C80 177.70(18) . . . . ?
F42 C76 C77 F43 0.7(3) . . . . ?
F42 C76 C77 C78 -178.6(2) . . . . ?
F31 C68 C67 F30 -0.4(3) . . . . ?
F31 C68 C67 C66 179.5(2) . . . . ?
F2 C46 C45 O1 58.5(2) . . . . ?
F2 C46 C45 C50 172.85(17) . . . . ?
F2 C46 C45 C51 -63.2(2) . . . . ?
F2 C46 C47 F4 -50.9(2) . . . . ?
F2 C46 C47 F5 66.4(2) . . . . ?
F2 C46 C47 C03E -172.46(18) . . . . ?
F39 C73 C72 F36 -164.76(17) . . . . ?
F39 C73 C72 F37 -47.8(2) . . . . ?
F39 C73 C72 C71 74.1(2) . . . . ?
O2 Al1 O1 C45 -79.4(2) . . . . ?
O2 Al1 O3 C69 157.30(18) . . . . ?
O2 C57 C58 F17 -178.08(15) . . . . ?
O2 C57 C58 F18 64.3(2) . . . . ?
O2 C57 C58 C59 -56.1(2) . . . . ?
O2 C57 C62 F26 172.39(15) . . . . ?
O2 C57 C62 F25 -66.27(19) . . . . ?
O2 C57 C62 C61 54.1(2) . . . . ?
F27 C64 C65 F28 1.3(3) . . . . ?
F27 C64 C65 C66 -178.0(2) . . . . ?
F19 C59 C60 F21 43.3(2) . . . . ?
F19 C59 C60 F22 -74.5(2) . . . . ?
F19 C59 C60 C61 163.83(17) . . . . ?
F3 C46 C45 O1 176.56(16) . . . . ?
F3 C46 C45 C50 -69.0(2) . . . . ?
F3 C46 C45 C51 54.9(2) . . . . ?
F3 C46 C47 F4 -164.81(16) . . . . ?
F3 C46 C47 F5 -47.5(2) . . . . ?
F3 C46 C47 C03E 73.6(2) . . . . ?
F34 C71 C70 F33 63.2(2) . . . . ?
F34 C71 C70 F32 -50.4(2) . . . . ?
F34 C71 C70 C69 -172.16(17) . . . . ?
F34 C71 C72 F36 46.8(2) . . . . ?
F34 C71 C72 F37 -70.4(2) . . . . ?
F34 C71 C72 C73 168.19(17) . . . . ?
F10 C50 C45 O1 175.52(17) . . . . ?
F10 C50 C45 C46 60.1(2) . . . . ?
F10 C50 C45 C51 -60.2(2) . . . . ?
F10 C50 C49 F9 173.87(16) . . . . ?
F10 C50 C49 F8 55.4(2) . . . . ?
F10 C50 C49 C03E -64.0(2) . . . . ?
O1 Al1 O2 C57 173.06(17) . . . . ?
O1 Al1 O3 C69 -83.21(19) . . . . ?
O1 C45 C51 C56 -46.1(3) . . . . ?
O1 C45 C51 C52 129.0(2) . . . . ?
O3 Al1 O2 C57 -67.99(19) . . . . ?
O3 Al1 O1 C45 160.70(18) . . . . ?
O3 C69 C70 F33 60.0(2) . . . . ?
O3 C69 C70 F32 178.51(16) . . . . ?
O3 C69 C70 C71 -61.1(2) . . . . ?
F8 C49 C03E F7 69.9(2) . . . . ?
F8 C49 C03E F6 -48.0(2) . . . . ?
F8 C49 C03E C47 -168.7(2) . . . . ?
F38 C73 C72 F36 -47.7(2) . . . . ?
F38 C73 C72 F37 69.2(2) . . . . ?
F38 C73 C72 C71 -168.88(17) . . . . ?
F43 C77 C78 F44 0.1(4) . . . . ?
F43 C77 C78 C79 -179.6(2) . . . . ?
F7 C03E C47 F4 45.4(2) . . . . ?
F7 C03E C47 F5 -71.4(2) . . . . ?
F7 C03E C47 C46 167.33(19) . . . . ?
F28 C65 C66 F29 0.0(3) . . . . ?
F28 C65 C66 C67 -179.9(2) . . . . ?
F6 C03E C47 F4 162.35(18) . . . . ?
F6 C03E C47 F5 45.6(3) . . . . ?
F6 C03E C47 C46 -75.8(2) . . . . ?
F12 C52 C53 F13 1.5(4) . . . . ?
F12 C52 C53 C54 -178.7(3) . . . . ?
F29 C66 C67 F30 0.5(4) . . . . ?
F29 C66 C67 C68 -179.4(2) . . . . ?
F15 C55 C54 F14 -1.5(4) . . . . ?
F15 C55 C54 C53 178.7(3) . . . . ?
F44 C78 C79 F45 -1.4(4) . . . . ?
F44 C78 C79 C80 -178.7(2) . . . . ?
F14 C54 C53 F13 0.6(4) . . . . ?
F14 C54 C53 C52 -179.2(3) . . . . ?
C22 C18 C19 Ni2 61.10(13) . . . . ?
C22 C18 C19 C20 -0.9(2) . . . . ?
C22 C18 C19 C30 -174.7(2) . . . . ?
C22 C18 C23 C24 85.8(2) . . . . ?
C22 C18 C23 C26 -30.7(2) . . . . ?
C22 C18 C23 C25 -153.18(19) . . . . ?
C22 C21 C20 Ni2 -60.75(13) . . . . ?
C22 C21 C20 C19 0.2(2) . . . . ?
C22 C21 C31 C33 159.4(2) . . . . ?
C22 C21 C31 C34 35.5(3) . . . . ?
C22 C21 C31 C32 -82.9(3) . . . . ?
C3 C4 C5 Ni1 58.13(13) . . . . ?
C3 C4 C5 C1 -4.8(2) . . . . ?
C3 C4 C14 C15 -85.0(3) . . . . ?
C3 C4 C14 C16 154.5(2) . . . . ?
C3 C4 C14 C17 35.7(3) . . . . ?
C3 C2 C1 Ni1 -59.44(12) . . . . ?
C3 C2 C1 C5 -0.9(2) . . . . ?
C3 C2 C1 C6 172.2(2) . . . . ?
C3 C2 C10 C12 1.5(2) . . . . ?
C3 C2 C10 C13 120.96(19) . . . . ?
C3 C2 C10 C11 -114.6(2) . . . . ?
C18 C22 C21 Ni2 -61.58(14) . . . . ?
C18 C22 C21 C20 -0.8(2) . . . . ?
C18 C22 C21 C31 164.34(19) . . . . ?
C18 C19 C20 Ni2 61.85(13) . . . . ?
C18 C19 C20 C21 0.4(2) . . . . ?
C18 C19 C30 C28 -64.5(3) . . . . ?
C18 C19 C30 C29 177.4(2) . . . . ?
C18 C19 C30 C27 59.0(3) . . . . ?
C21 C22 C18 Ni2 61.94(14) . . . . ?
C21 C22 C18 C19 1.1(2) . . . . ?
C21 C22 C18 C23 -166.26(16) . . . . ?
C4 C3 C2 Ni1 -63.76(14) . . . . ?
C4 C3 C2 C1 -2.1(2) . . . . ?
C4 C3 C2 C10 169.76(17) . . . . ?
C4 C5 C1 Ni1 63.09(14) . . . . ?
C4 C5 C1 C2 3.6(2) . . . . ?
C4 C5 C1 C6 -170.90(18) . . . . ?
C5 C4 C14 C15 100.8(2) . . . . ?
C5 C4 C14 C16 -19.7(3) . . . . ?
C5 C4 C14 C17 -138.5(2) . . . . ?
C5 C1 C6 C8 -154.7(2) . . . . ?
C5 C1 C6 C7 -33.5(3) . . . . ?
C5 C1 C6 C9 82.6(2) . . . . ?
C74 C69 C70 F33 174.50(16) . . . . ?
C74 C69 C70 F32 -67.0(2) . . . . ?
C74 C69 C70 C71 53.4(2) . . . . ?
C74 C73 C72 F36 70.7(2) . . . . ?
C74 C73 C72 F37 -172.29(17) . . . . ?
C74 C73 C72 C71 -50.4(2) . . . . ?
C14 C4 C5 Ni1 -126.7(2) . . . . ?
C14 C4 C5 C1 170.36(18) . . . . ?
C76 C75 C69 O3 124.8(2) . . . . ?
C76 C75 C69 C74 3.5(3) . . . . ?
C76 C75 C69 C70 -114.7(2) . . . . ?
C76 C75 C80 F46 -174.75(18) . . . . ?
C76 C75 C80 C79 2.1(3) . . . . ?
C76 C77 C78 F44 179.5(2) . . . . ?
C76 C77 C78 C79 -0.2(4) . . . . ?
C36 C37 C38 Fe1 61.30(14) . . . . ?
C36 C37 C38 C39 0.7(2) . . . . ?
C36 C37 C38 C43 -171.1(2) . . . . ?
C36 C35 C39 Fe1 -61.31(15) . . . . ?
C36 C35 C39 C38 0.1(2) . . . . ?
C36 C35 C39 C44 177.0(2) . . . . ?
C2 C3 C4 Ni1 62.57(13) . . . . ?
C2 C3 C4 C5 4.2(2) . . . . ?
C2 C3 C4 C14 -171.02(18) . . . . ?
C2 C1 C6 C8 32.9(4) . . . . ?
C2 C1 C6 C7 154.1(2) . . . . ?
C2 C1 C6 C9 -89.8(3) . . . . ?
C19 C18 C23 C24 -77.2(3) . . . . ?
C19 C18 C23 C26 166.2(2) . . . . ?
C19 C18 C23 C25 43.8(3) . . . . ?
C75 C76 C77 F43 179.8(2) . . . . ?
C75 C76 C77 C78 0.4(4) . . . . ?
C75 C69 C70 F33 -61.6(2) . . . . ?
C75 C69 C70 F32 56.9(2) . . . . ?
C75 C69 C70 C71 177.30(17) . . . . ?
C75 C80 C79 F45 -179.3(2) . . . . ?
C75 C80 C79 C78 -2.0(4) . . . . ?
C23 C18 C19 Ni2 -134.4(2) . . . . ?
C23 C18 C19 C20 163.5(2) . . . . ?
C23 C18 C19 C30 -10.2(4) . . . . ?
C20 C21 C31 C33 -38.1(3) . . . . ?
C20 C21 C31 C34 -162.0(2) . . . . ?
C20 C21 C31 C32 79.5(3) . . . . ?
C20 C19 C30 C28 122.5(2) . . . . ?
C20 C19 C30 C29 4.4(3) . . . . ?
C20 C19 C30 C27 -114.0(2) . . . . ?
C63 C64 C65 F28 179.42(19) . . . . ?
C63 C64 C65 C66 0.1(3) . . . . ?
C63 C57 C58 F17 60.3(2) . . . . ?
C63 C57 C58 F18 -57.3(2) . . . . ?
C63 C57 C58 C59 -177.66(16) . . . . ?
C63 C57 C62 F26 -63.0(2) . . . . ?
C63 C57 C62 F25 58.3(2) . . . . ?
C63 C57 C62 C61 178.69(16) . . . . ?
C63 C68 C67 F30 -179.8(2) . . . . ?
C63 C68 C67 C66 0.1(3) . . . . ?
C37 C36 C35 Fe1 -59.79(14) . . . . ?
C37 C36 C35 C39 0.3(2) . . . . ?
C37 C36 C35 C40 173.8(2) . . . . ?
C69 C74 C73 F39 -64.6(3) . . . . ?
C69 C74 C73 F38 176.91(17) . . . . ?
C69 C74 C73 C72 58.0(2) . . . . ?
C69 C75 C80 F46 -0.7(3) . . . . ?
C69 C75 C80 C79 176.1(2) . . . . ?
C50 C45 C51 C56 -167.86(19) . . . . ?
C50 C45 C51 C52 7.3(3) . . . . ?
C50 C49 C03E F7 -171.40(18) . . . . ?
C50 C49 C03E F6 70.7(2) . . . . ?
C50 C49 C03E C47 -49.9(3) . . . . ?
C35 C36 C37 Fe1 59.70(14) . . . . ?
C35 C36 C37 C38 -0.6(2) . . . . ?
C35 C36 C37 C42 -173.40(19) . . . . ?
C35 C39 C38 Fe1 -61.85(15) . . . . ?
C35 C39 C38 C37 -0.5(2) . . . . ?
C35 C39 C38 C43 171.2(2) . . . . ?
C64 C63 C57 O2 131.9(2) . . . . ?
C64 C63 C57 C58 -108.4(2) . . . . ?
C64 C63 C57 C62 10.4(3) . . . . ?
C64 C63 C68 F31 -179.85(18) . . . . ?
C64 C63 C68 C67 -0.5(3) . . . . ?
C64 C65 C66 F29 179.3(2) . . . . ?
C64 C65 C66 C67 -0.6(4) . . . . ?
C80 C75 C69 O3 -48.4(2) . . . . ?
C80 C75 C69 C74 -169.71(18) . . . . ?
C80 C75 C69 C70 72.1(2) . . . . ?
C1 C2 C10 C12 170.9(2) . . . . ?
C1 C2 C10 C13 -69.6(3) . . . . ?
C1 C2 C10 C11 54.9(3) . . . . ?
C46 C45 C51 C56 73.5(2) . . . . ?
C46 C45 C51 C52 -111.3(2) . . . . ?
C57 C63 C64 F27 2.2(3) . . . . ?
C57 C63 C64 C65 -175.8(2) . . . . ?
C57 C63 C68 F31 -3.3(3) . . . . ?
C57 C63 C68 C67 176.06(19) . . . . ?
C57 C58 C59 F20 72.3(2) . . . . ?
C57 C58 C59 F19 -170.00(16) . . . . ?
C57 C58 C59 C60 -50.3(2) . . . . ?
C57 C62 C61 F24 -65.8(2) . . . . ?
C57 C62 C61 F23 176.70(15) . . . . ?
C57 C62 C61 C60 59.0(2) . . . . ?
C45 C50 C49 F9 -63.3(2) . . . . ?
C45 C50 C49 F8 178.30(17) . . . . ?
C45 C50 C49 C03E 58.9(2) . . . . ?
C45 C46 C47 F4 72.9(2) . . . . ?
C45 C46 C47 F5 -169.83(18) . . . . ?
C45 C46 C47 C03E -48.7(3) . . . . ?
C45 C51 C56 F16 -1.6(3) . . . . ?
C45 C51 C56 C55 177.3(2) . . . . ?
C45 C51 C52 F12 2.3(4) . . . . ?
C45 C51 C52 C53 -177.0(2) . . . . ?
C10 C2 C1 Ni1 130.0(2) . . . . ?
C10 C2 C1 C5 -171.4(2) . . . . ?
C10 C2 C1 C6 1.7(4) . . . . ?
C77 C76 C75 C69 -174.7(2) . . . . ?
C77 C76 C75 C80 -1.3(3) . . . . ?
C77 C78 C79 F45 178.3(2) . . . . ?
C77 C78 C79 C80 1.0(4) . . . . ?
C49 C50 C45 O1 58.0(2) . . . . ?
C49 C50 C45 C46 -57.4(2) . . . . ?
C49 C50 C45 C51 -177.71(18) . . . . ?
C49 C03E C47 F4 -76.4(2) . . . . ?
C49 C03E C47 F5 166.86(19) . . . . ?
C49 C03E C47 C46 45.5(3) . . . . ?
C31 C21 C20 Ni2 133.8(2) . . . . ?
C31 C21 C20 C19 -165.19(19) . . . . ?
C30 C19 C20 Ni2 -123.47(18) . . . . ?
C30 C19 C20 C21 175.10(17) . . . . ?
C58 C57 C62 F26 57.6(2) . . . . ?
C58 C57 C62 F25 178.96(16) . . . . ?
C58 C57 C62 C61 -60.7(2) . . . . ?
C58 C59 C60 F21 -76.7(2) . . . . ?
C58 C59 C60 F22 165.47(16) . . . . ?
C58 C59 C60 C61 43.8(2) . . . . ?
C51 C56 C55 F15 -179.8(2) . . . . ?
C51 C56 C55 C54 -0.3(4) . . . . ?
C51 C52 C53 F13 -179.2(2) . . . . ?
C51 C52 C53 C54 0.7(4) . . . . ?
C70 C71 C72 F36 -74.2(2) . . . . ?
C70 C71 C72 F37 168.63(17) . . . . ?
C70 C71 C72 C73 47.2(2) . . . . ?
C62 C57 C58 F17 -65.3(2) . . . . ?
C62 C57 C58 F18 177.08(16) . . . . ?
C62 C57 C58 C59 56.7(2) . . . . ?
C62 C61 C60 F21 72.2(2) . . . . ?
C62 C61 C60 F22 -170.26(17) . . . . ?
C62 C61 C60 C59 -48.0(2) . . . . ?
C56 C51 C52 F12 177.6(2) . . . . ?
C56 C51 C52 C53 -1.6(4) . . . . ?
C56 C55 C54 F14 179.0(2) . . . . ?
C56 C55 C54 C53 -0.9(4) . . . . ?
C68 C63 C64 F27 178.42(18) . . . . ?
C68 C63 C64 C65 0.4(3) . . . . ?
C68 C63 C57 O2 -44.2(2) . . . . ?
C68 C63 C57 C58 75.5(2) . . . . ?
C68 C63 C57 C62 -165.70(17) . . . . ?
C73 C74 C69 O3 59.1(2) . . . . ?
C73 C74 C69 C75 -177.13(17) . . . . ?
C73 C74 C69 C70 -57.2(2) . . . . ?
C55 C54 C53 F13 -179.5(3) . . . . ?
C55 C54 C53 C52 0.7(4) . . . . ?
C65 C66 C67 F30 -179.7(2) . . . . ?
C65 C66 C67 C68 0.5(4) . . . . ?
C52 C51 C56 F16 -177.4(2) . . . . ?
C52 C51 C56 C55 1.5(3) . . . . ?
C72 C71 C70 F33 -175.51(16) . . . . ?
C72 C71 C70 F32 70.9(2) . . . . ?
C72 C71 C70 C69 -50.9(2) . . . . ?
C41 C36 C37 Fe1 -127.7(2) . . . . ?
C41 C36 C37 C38 172.02(19) . . . . ?
C41 C36 C37 C42 -0.8(3) . . . . ?
C41 C36 C35 Fe1 128.0(2) . . . . ?
C41 C36 C35 C39 -171.9(2) . . . . ?
C41 C36 C35 C40 1.7(4) . . . . ?
C42 C37 C38 Fe1 -126.1(2) . . . . ?
C42 C37 C38 C39 173.29(19) . . . . ?
C42 C37 C38 C43 1.5(3) . . . . ?
C47 C46 C45 O1 -62.2(2) . . . . ?
C47 C46 C45 C50 52.2(2) . . . . ?
C47 C46 C45 C51 176.13(18) . . . . ?
C40 C35 C39 Fe1 125.2(2) . . . . ?
C40 C35 C39 C38 -173.4(2) . . . . ?
C40 C35 C39 C44 3.5(4) . . . . ?
C44 C39 C38 Fe1 121.3(2) . . . . ?
C44 C39 C38 C37 -177.4(2) . . . . ?
C44 C39 C38 C43 -5.6(4) . . . . ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 494.0 105.3 '2 C6H4F2'
2 0.000 0.500 0.000 100.2 0.0 ?
3 0.429 0.761 0.404 19.0 0.0 ?
4 0.571 0.239 0.596 19.0 0.0 ?

_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 1.722
_oxdiff_exptl_absorpt_empirical_full_min 0.754
