# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_exp_1709
_database_code_depnum_ccdc_archive 'CCDC 2548459'
loop_
_audit_author_name
_audit_author_address
'Jeremy K. Cockcroft'
;University College London
United Kingdom
;
_audit_update_record             
;
2026-04-22 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_date             2019-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H30 Fe3 O4 P2 Se2'
_chemical_formula_sum            'C40 H30 Fe3 O4 P2 Se2'
_chemical_formula_weight         962.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H30 Fe3 O4 P2 Se2'
_chemical_oxdiff_usercomment     'Georgia Orton crystal'
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'
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'
Se Se -0.7943 1.1372 '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                   11.92991(14)
_cell_length_b                   17.9632(2)
_cell_length_c                   17.2334(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.0411(11)
_cell_angle_gamma                90
_cell_volume                     3665.27(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23058
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.1870
_cell_measurement_theta_min      4.2350
_shelx_estimated_absorpt_T_max   0.528
_shelx_estimated_absorpt_T_min   0.049
_exptl_absorpt_coefficient_mu    12.833
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.114
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019) Numerical absorption correction based on gaussian integration over 			a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.2747
0 -1 0 0.3137
-5 0 9 0.0512
5 0 -9 0.0230
-2 11 -1 0.2656
2 -11 0 0.3087
7 1 5 0.0338
-4 -5 9 0.1479
0 0 11 0.0411
2 -4 9 0.1204
-2 -1 -10 0.0329
4 1 9 0.0283
-4 -1 -9 0.0283
-6 0 -5 0.0187

_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.057
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 1.0000 0.0000 0.0229 0.0092 0.0821
-0.0000 -1.0000 -0.0000 -0.0229 -0.0092 -0.0821
-5.3687 0.1631 8.9453 -0.0426 -0.9897 0.1370
5.2802 0.4783 -9.0385 0.0428 0.9959 -0.0803
-1.9796 11.1999 -0.8994 -0.0007 0.0277 0.9996
2.3722 -11.0844 0.1972 0.0040 0.0492 -0.9988
6.5343 0.5503 4.7750 0.9638 0.1282 -0.2338
-4.0303 -5.2767 8.7498 -0.0393 -0.9332 -0.3572
-0.3027 0.1173 11.1458 0.6080 -0.7908 -0.0707
2.4379 -3.8409 9.4504 0.7052 -0.5197 -0.4824
-1.7983 -0.7463 -10.4566 -0.8012 0.5915 0.0905
4.1888 0.7203 8.5704 0.9410 -0.2955 -0.1649
-4.1888 -0.7203 -8.5704 -0.9410 0.2955 0.1649
-6.4035 -0.2732 -5.1011 -0.9625 -0.0940 0.2544

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            63682
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.387
_diffrn_reflns_theta_min         3.568
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    1.25    --  -42.62 -57.00-180.00  101
  2  ω    -93.00 -17.00   1.00    1.25    --  -42.62 -57.00 -90.00   76
  3  ω    -66.00 -14.00   1.00    1.25    --  -42.62 -57.00 -30.00   52
  4  ω    -67.00  20.00   1.00    1.25    --  -42.62  38.00 120.00   87
  5  ω   -115.00 -15.00   1.00    1.25    --  -42.62 -57.00  60.00  100
  6  ω    -78.00  -6.00   1.00    1.25    --  -42.62 125.00 -90.00   72
  7  ω    -36.00  -6.00   1.00    1.25    --  -42.62 125.00-180.00   30
  8  ω   -103.00 -21.00   1.00    1.25    --  -42.62 -38.00  90.00   82
  9  ω    -61.00  30.00   1.00    1.25    --  -42.62  38.00-150.00   91
 10  ω      8.00  33.00   1.00    1.25    --   42.62  83.00 -84.75   25
 11  ω      9.00  36.00   1.00    1.25    --   42.62  82.00  85.44   27
 12  ω     10.00  35.00   1.00    1.25    --   42.62  75.00 -39.42   25
 13  ω     11.00  36.00   1.00    1.25    --   42.62  75.00  28.57   25
 14  ω     10.00  35.00   1.00    1.25    --   42.62  76.00-129.97   25
 15  ω     12.00  42.00   1.00    1.25    --   42.62  76.00 164.57   30
 16  ω     76.00 102.00   1.00    5.00    --  106.06  68.00-110.56   26
 17  ω     79.00 178.00   1.00    5.00    --  106.06  50.00 152.10   99
 18  ω     77.00 122.00   1.00    5.00    --  106.06  61.00 -64.38   45
 19  ω    142.00 171.00   1.00    5.00    --  106.06  62.00  94.74   29
 20  ω     75.00 177.00   1.00    5.00    --  106.06  72.00   6.34  102
 21  ω     77.00 103.00   1.00    5.00    --  106.06  62.00  94.74   26
 22  ω    146.00 173.00   1.00    5.00    --  106.06  73.00-178.35   27
 23  ω     75.00 175.00   1.00    5.00    --  106.06  72.00-150.00  100
 24  ω     74.00 101.00   1.00    5.00    --  106.06  74.00 -48.30   27
 25  ω     77.00 103.00   1.00    5.00    --  106.06  63.00 103.13   26
 26  ω     76.00 136.00   1.00    5.00    --  106.06  68.00 -58.99   60
 27  ω     79.00 106.00   1.00    5.00    --  106.06 -95.00  60.00   27
 28  ω    142.00 169.00   1.00    5.00    --  106.06  60.00  13.68   27
 29  ω     75.00 101.00   1.00    5.00    --  106.06  72.00  31.22   26
 30  ω    128.00 178.00   1.00    5.00    --  106.06  66.00  82.49   50
 31  ω     76.00 102.00   1.00    5.00    --  106.06  66.00 -77.78   26
 32  ω     76.00 102.00   1.00    5.00    --  106.06  66.00  82.49   26
 33  ω    121.00 146.00   1.00    5.00    --  106.06  65.00 144.06   25
 34  ω     77.00 103.00   1.00    5.00    --  106.06  63.00 -24.45   26
 35  ω     74.00 100.00   1.00    5.00    --  106.06  73.00-178.35   26
 36  ω     76.00 102.00   1.00    5.00    --  106.06  65.00 144.06   26
 37  ω     25.00 100.00   1.00    5.00    --  106.06 -95.00 150.00   75
 38  ω     75.00 178.00   1.00    5.00    --  106.06  69.00  68.29  103
 39  ω     24.00 101.00   1.00    5.00    --  106.06 -95.00-150.00   77
 40  ω     77.00 106.00   1.00    5.00    --  106.06  61.00 120.00   29
 41  ω     75.00 106.00   1.00    5.00    --  106.06  72.00 -24.38   31
 42  ω     77.00 103.00   1.00    5.00    --  106.06  61.00  30.00   26
 43  ω     30.00 139.00   1.00    5.00    --  106.06 -77.00 -30.00  109
 44  ω     77.00 137.00   1.00    5.00    --  106.06  61.00  60.00   60
 45  ω     75.00 101.00   1.00    5.00    --  106.06  69.00-161.13   26
 46  ω     25.00 106.00   1.00    5.00    --  106.06 -95.00 -90.00   81
 47  ω     80.00 168.00   1.00    5.00    --  106.06  45.00-180.00   88
 48  ω    113.00 177.00   1.00    5.00    --  106.06  68.00-110.56   64
 49  ω     77.00 134.00   1.00    5.00    --  106.06  61.00   0.00   57
 50  ω     77.00 111.00   1.00    5.00    --  106.06  61.00 -90.00   34
 51  ω     81.00 107.00   1.00    5.00    --  106.06  61.00-180.00   26
 52  ω     77.00 103.00   1.00    5.00    --  106.06  61.00-120.00   26
 53  ω     75.00 178.00   1.00    5.00    --  106.06  69.00 -50.78  103
 54  ω     75.00 101.00   1.00    5.00    --  106.06  71.00 161.79   26
 55  ω     52.00  79.00   1.00    5.00    --  106.06-125.00  60.00   27
 56  ω     87.00 112.00   1.00    5.00    --  106.06-125.00  60.00   25
 57  ω     77.00 104.00   1.00    5.00    --  106.06  60.00  13.68   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1038221000
_diffrn_orient_matrix_UB_12      0.0228773000
_diffrn_orient_matrix_UB_13      0.0571321000
_diffrn_orient_matrix_UB_21      0.0693856000
_diffrn_orient_matrix_UB_22      0.0091811000
_diffrn_orient_matrix_UB_23      -0.0691587000
_diffrn_orient_matrix_UB_31      -0.0366957000
_diffrn_orient_matrix_UB_32      0.0821074000
_diffrn_orient_matrix_UB_33      -0.0082055000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6123
_reflns_number_total             7338
_reflns_odcompleteness_completeness 99.97
_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.
 
 _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 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.025
_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)+(0.0454P)²+1.0319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0801
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.70906(3) 0.63265(2) 0.67942(2) 0.02618(8) Uani 1 1 d . . . . .
Se2 Se 0.88063(3) 0.74020(2) 0.58515(2) 0.02692(8) Uani 1 1 d . . . . .
Fe1 Fe 0.70987(4) 0.75794(3) 0.63865(3) 0.02421(10) Uani 1 1 d . . . . .
Fe2 Fe 0.88930(4) 0.68672(3) 0.71370(3) 0.02779(11) Uani 1 1 d . . . . .
Fe3 Fe 0.78705(4) 0.56754(3) 0.49689(3) 0.02756(11) Uani 1 1 d . . . . .
P1 P 0.59259(6) 0.78466(4) 0.72364(4) 0.02734(16) Uani 1 1 d . . . . .
P2 P 0.73632(7) 0.87921(4) 0.62961(5) 0.02795(16) Uani 1 1 d . . . . .
O1 O 0.5332(2) 0.74566(15) 0.50733(15) 0.0456(6) Uani 1 1 d . . . . .
O2 O 1.0552(2) 0.56898(15) 0.69911(15) 0.0476(6) Uani 1 1 d . . . . .
O3 O 1.0307(2) 0.80762(16) 0.78501(17) 0.0539(7) Uani 1 1 d . . . . .
O4 O 0.8719(3) 0.64512(17) 0.87565(16) 0.0565(7) Uani 1 1 d . . . . .
C1 C 0.6036(3) 0.75204(17) 0.55805(19) 0.0321(7) Uani 1 1 d . . . . .
C2 C 0.9892(3) 0.61489(18) 0.70290(18) 0.0320(7) Uani 1 1 d . . . . .
C3 C 0.9729(3) 0.7628(2) 0.7535(2) 0.0375(7) Uani 1 1 d . . . . .
C4 C 0.8740(3) 0.6626(2) 0.8123(2) 0.0382(7) Uani 1 1 d . . . . .
C5 C 0.7122(3) 0.56324(17) 0.59529(18) 0.0281(6) Uani 1 1 d . . . . .
C6 C 0.6290(3) 0.55693(19) 0.5287(2) 0.0341(7) Uani 1 1 d . . . . .
H6 H 0.573(3) 0.590(2) 0.515(2) 0.028(9) Uiso 1 1 d . . . . .
C7 C 0.6561(3) 0.4929(2) 0.4859(2) 0.0383(7) Uani 1 1 d . . . . .
H7 H 0.617(3) 0.476(2) 0.440(2) 0.041(10) Uiso 1 1 d . . . . .
C8 C 0.7548(3) 0.45941(19) 0.5259(2) 0.0359(7) Uani 1 1 d . . . . .
H8 H 0.792(3) 0.419(2) 0.512(2) 0.040(10) Uiso 1 1 d . . . . .
C9 C 0.7889(3) 0.50263(17) 0.59383(19) 0.0295(6) Uani 1 1 d . . . . .
H9 H 0.851(3) 0.496(2) 0.628(2) 0.032(9) Uiso 1 1 d . . . . .
C10 C 0.8666(3) 0.66651(18) 0.50385(18) 0.0302(6) Uani 1 1 d . . . . .
C11 C 0.7834(3) 0.6651(2) 0.43717(19) 0.0355(7) Uani 1 1 d . . . . .
H11 H 0.722(3) 0.694(2) 0.428(2) 0.037(10) Uiso 1 1 d . . . . .
C12 C 0.8107(4) 0.6057(2) 0.3882(2) 0.0430(8) Uani 1 1 d . . . . .
H12 H 0.770(4) 0.593(3) 0.345(3) 0.061(14) Uiso 1 1 d . . . . .
C13 C 0.9108(3) 0.5713(2) 0.4239(2) 0.0417(8) Uani 1 1 d . . . . .
H13 H 0.944(4) 0.531(3) 0.410(3) 0.057(13) Uiso 1 1 d . . . . .
C14 C 0.9461(3) 0.60902(19) 0.4953(2) 0.0342(7) Uani 1 1 d . . . . .
H14 H 1.010(3) 0.599(2) 0.5317(19) 0.026(8) Uiso 1 1 d . . . . .
C15 C 0.5888(3) 0.88528(18) 0.73634(19) 0.0329(7) Uani 1 1 d . . . . .
H15 H 0.544(3) 0.903(2) 0.772(2) 0.045(11) Uiso 1 1 d . . . . .
C16 C 0.6482(3) 0.92712(19) 0.6935(2) 0.0351(7) Uani 1 1 d . . . . .
H16 H 0.650(3) 0.982(3) 0.699(2) 0.050(12) Uiso 1 1 d . . . . .
C17 C 0.4438(3) 0.76122(18) 0.69678(18) 0.0300(6) Uani 1 1 d . . . . .
C18 C 0.3582(3) 0.8126(2) 0.7046(2) 0.0406(8) Uani 1 1 d . . . . .
H18 H 0.377(3) 0.857(2) 0.724(2) 0.035(10) Uiso 1 1 d . . . . .
C19 C 0.2465(3) 0.7935(2) 0.6858(3) 0.0503(10) Uani 1 1 d . . . . .
H19 H 0.184(4) 0.834(3) 0.693(3) 0.069(14) Uiso 1 1 d . . . . .
C20 C 0.2167(3) 0.7222(2) 0.6614(2) 0.0456(9) Uani 1 1 d . . . . .
H20 H 0.137(4) 0.710(3) 0.649(3) 0.060(13) Uiso 1 1 d . . . . .
C21 C 0.3001(3) 0.6700(2) 0.6535(2) 0.0415(8) Uani 1 1 d . . . . .
H21 H 0.280(3) 0.621(2) 0.636(2) 0.041(10) Uiso 1 1 d . . . . .
C22 C 0.4123(3) 0.6902(2) 0.6692(2) 0.0391(8) Uani 1 1 d . . . . .
H22 H 0.459(4) 0.659(3) 0.664(2) 0.050(12) Uiso 1 1 d . . . . .
C23 C 0.6169(3) 0.75035(19) 0.82453(19) 0.0362(7) Uani 1 1 d . . . . .
C24 C 0.5621(4) 0.6876(3) 0.8478(2) 0.0530(10) Uani 1 1 d . . . . .
H24 H 0.502(4) 0.665(3) 0.808(3) 0.070(15) Uiso 1 1 d . . . . .
C25 C 0.5872(5) 0.6601(3) 0.9229(3) 0.0682(14) Uani 1 1 d . . . . .
H25 H 0.556(5) 0.621(3) 0.940(3) 0.076(17) Uiso 1 1 d . . . . .
C26 C 0.6651(5) 0.6954(3) 0.9755(2) 0.0625(13) Uani 1 1 d . . . . .
H26 H 0.681(4) 0.674(3) 1.025(3) 0.070(15) Uiso 1 1 d . . . . .
C27 C 0.7206(5) 0.7569(3) 0.9529(2) 0.0569(11) Uani 1 1 d . . . . .
H27 H 0.775(4) 0.780(3) 0.981(3) 0.056(13) Uiso 1 1 d . . . . .
C28 C 0.6982(4) 0.7844(2) 0.8769(2) 0.0440(8) Uani 1 1 d . . . . .
H28 H 0.745(3) 0.822(2) 0.863(2) 0.035(10) Uiso 1 1 d . . . . .
C29 C 0.6979(3) 0.92158(17) 0.53312(19) 0.0316(7) Uani 1 1 d . . . . .
C30 C 0.7061(3) 0.8810(2) 0.4658(2) 0.0408(8) Uani 1 1 d . . . . .
H30 H 0.730(4) 0.826(3) 0.470(2) 0.050(12) Uiso 1 1 d . . . . .
C31 C 0.6785(4) 0.9130(2) 0.3923(2) 0.0470(9) Uani 1 1 d . . . . .
H31 H 0.679(4) 0.887(3) 0.346(3) 0.060(14) Uiso 1 1 d . . . . .
C32 C 0.6417(3) 0.9852(2) 0.3860(2) 0.0479(9) Uani 1 1 d . . . . .
H32 H 0.621(4) 1.003(3) 0.335(3) 0.053(12) Uiso 1 1 d . . . . .
C33 C 0.6342(4) 1.0264(2) 0.4519(3) 0.0538(10) Uani 1 1 d . . . . .
H33 H 0.611(4) 1.074(3) 0.453(3) 0.066(15) Uiso 1 1 d . . . . .
C34 C 0.6626(4) 0.9951(2) 0.5251(3) 0.0482(9) Uani 1 1 d . . . . .
H34 H 0.665(4) 1.022(2) 0.567(2) 0.046(12) Uiso 1 1 d . . . . .
C35 C 0.8732(3) 0.92441(17) 0.6588(2) 0.0339(7) Uani 1 1 d . . . . .
C36 C 0.9010(3) 0.9516(2) 0.7343(2) 0.0451(9) Uani 1 1 d . . . . .
H36 H 0.854(3) 0.942(2) 0.772(2) 0.038(10) Uiso 1 1 d . . . . .
C37 C 1.0042(4) 0.9853(3) 0.7555(3) 0.0570(11) Uani 1 1 d . . . . .
H37 H 1.020(4) 1.007(3) 0.807(3) 0.070(15) Uiso 1 1 d . . . . .
C38 C 1.0808(3) 0.9931(2) 0.7029(3) 0.0526(10) Uani 1 1 d . . . . .
H38 H 1.149(4) 1.014(3) 0.717(3) 0.054(12) Uiso 1 1 d . . . . .
C39 C 1.0545(3) 0.9669(2) 0.6274(3) 0.0482(9) Uani 1 1 d . . . . .
H39 H 1.101(4) 0.977(2) 0.593(2) 0.049(12) Uiso 1 1 d . . . . .
C40 C 0.9506(3) 0.9333(2) 0.6054(2) 0.0393(8) Uani 1 1 d . . . . .
H40 H 0.932(3) 0.918(2) 0.555(2) 0.040(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 Fe1 2.3581(5) . ?
Se1 Fe2 2.3674(6) . ?
Se1 C5 1.916(3) . ?
Se2 Fe1 2.3584(5) . ?
Se2 Fe2 2.4054(6) . ?
Se2 C10 1.920(3) . ?
Fe1 Fe2 2.6857(7) . ?
Fe1 P1 2.1989(9) . ?
Fe1 P2 2.2094(9) . ?
Fe1 C1 1.765(3) . ?
Fe2 C2 1.782(3) . ?
Fe2 C3 1.779(4) . ?
Fe2 C4 1.784(4) . ?
Fe3 C5 2.013(3) . ?
Fe3 C6 2.036(3) . ?
Fe3 C7 2.050(3) . ?
Fe3 C8 2.054(3) . ?
Fe3 C9 2.035(3) . ?
Fe3 C10 2.012(3) . ?
Fe3 C11 2.030(3) . ?
Fe3 C12 2.045(3) . ?
Fe3 C13 2.055(3) . ?
Fe3 C14 2.042(3) . ?
P1 C15 1.822(3) . ?
P1 C17 1.828(3) . ?
P1 C23 1.834(3) . ?
P2 C16 1.828(3) . ?
P2 C29 1.835(3) . ?
P2 C35 1.837(3) . ?
O1 C1 1.141(4) . ?
O2 C2 1.147(4) . ?
O3 C3 1.152(4) . ?
O4 C4 1.140(4) . ?
C5 C6 1.426(5) . ?
C5 C9 1.425(4) . ?
C6 H6 0.90(4) . ?
C6 C7 1.426(5) . ?
C7 H7 0.92(4) . ?
C7 C8 1.422(5) . ?
C8 H8 0.90(4) . ?
C8 C9 1.423(5) . ?
C9 H9 0.89(4) . ?
C10 C11 1.423(5) . ?
C10 C14 1.422(4) . ?
C11 H11 0.90(4) . ?
C11 C12 1.423(5) . ?
C12 H12 0.87(5) . ?
C12 C13 1.416(6) . ?
C13 H13 0.88(5) . ?
C13 C14 1.423(5) . ?
C14 H14 0.94(3) . ?
C15 H15 0.91(4) . ?
C15 C16 1.319(5) . ?
C16 H16 0.99(4) . ?
C17 C18 1.395(5) . ?
C17 C22 1.397(5) . ?
C18 H18 0.88(4) . ?
C18 C19 1.375(6) . ?
C19 H19 1.07(5) . ?
C19 C20 1.381(6) . ?
C20 H20 0.98(5) . ?
C20 C21 1.386(5) . ?
C21 H21 0.96(4) . ?
C21 C22 1.380(5) . ?
C22 H22 0.81(5) . ?
C23 C24 1.387(6) . ?
C23 C28 1.383(5) . ?
C24 H24 1.02(5) . ?
C24 C25 1.384(6) . ?
C25 H25 0.86(6) . ?
C25 C26 1.373(7) . ?
C26 H26 0.93(5) . ?
C26 C27 1.369(7) . ?
C27 H27 0.86(5) . ?
C27 C28 1.393(6) . ?
C28 H28 0.93(4) . ?
C29 C30 1.383(5) . ?
C29 C34 1.388(5) . ?
C30 H30 1.03(4) . ?
C30 C31 1.394(5) . ?
C31 H31 0.93(5) . ?
C31 C32 1.370(6) . ?
C32 H32 0.94(4) . ?
C32 C33 1.367(7) . ?
C33 H33 0.90(5) . ?
C33 C34 1.385(6) . ?
C34 H34 0.87(4) . ?
C35 C36 1.390(5) . ?
C35 C40 1.392(5) . ?
C36 H36 0.92(4) . ?
C36 C37 1.382(6) . ?
C37 H37 0.96(5) . ?
C37 C38 1.371(7) . ?
C38 H38 0.89(5) . ?
C38 C39 1.383(6) . ?
C39 H39 0.88(4) . ?
C39 C40 1.390(5) . ?
C40 H40 0.91(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe1 Se1 Fe2 69.268(19) . . ?
C5 Se1 Fe1 113.23(9) . . ?
C5 Se1 Fe2 110.76(9) . . ?
Fe1 Se2 Fe2 68.625(18) . . ?
C10 Se2 Fe1 112.10(9) . . ?
C10 Se2 Fe2 112.76(9) . . ?
Se1 Fe1 Se2 91.307(18) . . ?
Se1 Fe1 Fe2 55.528(16) . . ?
Se2 Fe1 Fe2 56.515(16) . . ?
P1 Fe1 Se1 89.06(3) . . ?
P1 Fe1 Se2 160.14(3) . . ?
P1 Fe1 Fe2 108.53(3) . . ?
P1 Fe1 P2 86.55(3) . . ?
P2 Fe1 Se1 165.44(3) . . ?
P2 Fe1 Se2 88.16(3) . . ?
P2 Fe1 Fe2 113.04(3) . . ?
C1 Fe1 Se1 98.53(10) . . ?
C1 Fe1 Se2 104.81(10) . . ?
C1 Fe1 Fe2 143.46(10) . . ?
C1 Fe1 P1 94.76(11) . . ?
C1 Fe1 P2 95.67(11) . . ?
Se1 Fe2 Se2 89.932(19) . . ?
Se1 Fe2 Fe1 55.204(16) . . ?
Se2 Fe2 Fe1 54.860(16) . . ?
C2 Fe2 Se1 106.00(11) . . ?
C2 Fe2 Se2 98.44(10) . . ?
C2 Fe2 Fe1 143.00(10) . . ?
C2 Fe2 C4 94.10(16) . . ?
C3 Fe2 Se1 149.36(12) . . ?
C3 Fe2 Se2 90.39(11) . . ?
C3 Fe2 Fe1 101.28(11) . . ?
C3 Fe2 C2 104.25(16) . . ?
C3 Fe2 C4 86.43(16) . . ?
C4 Fe2 Se1 86.68(12) . . ?
C4 Fe2 Se2 167.46(12) . . ?
C4 Fe2 Fe1 113.93(12) . . ?
C5 Fe3 C6 41.23(13) . . ?
C5 Fe3 C7 68.97(13) . . ?
C5 Fe3 C8 69.09(13) . . ?
C5 Fe3 C9 41.21(12) . . ?
C5 Fe3 C11 118.43(13) . . ?
C5 Fe3 C12 155.42(15) . . ?
C5 Fe3 C13 160.65(15) . . ?
C5 Fe3 C14 122.32(13) . . ?
C6 Fe3 C7 40.85(14) . . ?
C6 Fe3 C8 68.81(14) . . ?
C6 Fe3 C12 120.95(16) . . ?
C6 Fe3 C13 157.91(16) . . ?
C6 Fe3 C14 158.52(14) . . ?
C7 Fe3 C8 40.56(15) . . ?
C7 Fe3 C13 124.14(15) . . ?
C8 Fe3 C13 110.49(14) . . ?
C9 Fe3 C6 69.04(13) . . ?
C9 Fe3 C7 68.45(14) . . ?
C9 Fe3 C8 40.72(13) . . ?
C9 Fe3 C12 162.62(14) . . ?
C9 Fe3 C13 125.81(15) . . ?
C9 Fe3 C14 107.67(14) . . ?
C10 Fe3 C5 103.80(12) . . ?
C10 Fe3 C6 120.81(13) . . ?
C10 Fe3 C7 158.78(14) . . ?
C10 Fe3 C8 157.28(14) . . ?
C10 Fe3 C9 119.98(13) . . ?
C10 Fe3 C11 41.23(14) . . ?
C10 Fe3 C12 69.01(14) . . ?
C10 Fe3 C13 68.81(13) . . ?
C10 Fe3 C14 41.07(13) . . ?
C11 Fe3 C6 104.75(15) . . ?
C11 Fe3 C7 123.31(15) . . ?
C11 Fe3 C8 161.22(14) . . ?
C11 Fe3 C9 155.25(13) . . ?
C11 Fe3 C12 40.87(14) . . ?
C11 Fe3 C13 68.50(15) . . ?
C11 Fe3 C14 68.91(14) . . ?
C12 Fe3 C7 108.85(16) . . ?
C12 Fe3 C8 126.16(14) . . ?
C12 Fe3 C13 40.40(16) . . ?
C14 Fe3 C7 159.44(14) . . ?
C14 Fe3 C8 123.41(14) . . ?
C14 Fe3 C12 68.46(16) . . ?
C14 Fe3 C13 40.64(15) . . ?
C15 P1 Fe1 108.88(11) . . ?
C15 P1 C17 102.80(15) . . ?
C15 P1 C23 102.88(15) . . ?
C17 P1 Fe1 117.29(10) . . ?
C17 P1 C23 101.46(16) . . ?
C23 P1 Fe1 121.23(11) . . ?
C16 P2 Fe1 108.91(12) . . ?
C16 P2 C29 104.62(16) . . ?
C16 P2 C35 100.59(16) . . ?
C29 P2 Fe1 116.79(11) . . ?
C29 P2 C35 100.39(15) . . ?
C35 P2 Fe1 123.10(11) . . ?
O1 C1 Fe1 177.1(3) . . ?
O2 C2 Fe2 177.2(3) . . ?
O3 C3 Fe2 173.5(3) . . ?
O4 C4 Fe2 175.0(3) . . ?
Se1 C5 Fe3 131.63(16) . . ?
C6 C5 Se1 125.8(2) . . ?
C6 C5 Fe3 70.26(18) . . ?
C9 C5 Se1 125.6(2) . . ?
C9 C5 Fe3 70.24(18) . . ?
C9 C5 C6 108.1(3) . . ?
Fe3 C6 H6 123(2) . . ?
C5 C6 Fe3 68.51(18) . . ?
C5 C6 H6 125(2) . . ?
C5 C6 C7 107.6(3) . . ?
C7 C6 Fe3 70.1(2) . . ?
C7 C6 H6 127(2) . . ?
Fe3 C7 H7 126(2) . . ?
C6 C7 Fe3 69.04(19) . . ?
C6 C7 H7 126(3) . . ?
C8 C7 Fe3 69.9(2) . . ?
C8 C7 C6 108.5(3) . . ?
C8 C7 H7 126(2) . . ?
Fe3 C8 H8 126(3) . . ?
C7 C8 Fe3 69.6(2) . . ?
C7 C8 H8 128(2) . . ?
C7 C8 C9 107.7(3) . . ?
C9 C8 Fe3 68.95(18) . . ?
C9 C8 H8 124(2) . . ?
Fe3 C9 H9 123(2) . . ?
C5 C9 Fe3 68.55(18) . . ?
C5 C9 H9 125(2) . . ?
C8 C9 Fe3 70.34(19) . . ?
C8 C9 C5 108.2(3) . . ?
C8 C9 H9 127(2) . . ?
Se2 C10 Fe3 130.63(16) . . ?
C11 C10 Se2 126.2(2) . . ?
C11 C10 Fe3 70.09(19) . . ?
C14 C10 Se2 125.2(3) . . ?
C14 C10 Fe3 70.61(19) . . ?
C14 C10 C11 108.1(3) . . ?
Fe3 C11 H11 123(3) . . ?
C10 C11 Fe3 68.68(19) . . ?
C10 C11 H11 127(2) . . ?
C12 C11 Fe3 70.1(2) . . ?
C12 C11 C10 107.7(3) . . ?
C12 C11 H11 125(2) . . ?
Fe3 C12 H12 125(3) . . ?
C11 C12 Fe3 69.01(19) . . ?
C11 C12 H12 124(3) . . ?
C13 C12 Fe3 70.2(2) . . ?
C13 C12 C11 108.2(3) . . ?
C13 C12 H12 127(3) . . ?
Fe3 C13 H13 122(3) . . ?
C12 C13 Fe3 69.4(2) . . ?
C12 C13 H13 129(3) . . ?
C12 C13 C14 108.2(3) . . ?
C14 C13 Fe3 69.21(19) . . ?
C14 C13 H13 123(3) . . ?
Fe3 C14 H14 127(2) . . ?
C10 C14 Fe3 68.33(18) . . ?
C10 C14 C13 107.8(3) . . ?
C10 C14 H14 124(2) . . ?
C13 C14 Fe3 70.2(2) . . ?
C13 C14 H14 128(2) . . ?
P1 C15 H15 117(3) . . ?
C16 C15 P1 118.4(2) . . ?
C16 C15 H15 125(3) . . ?
P2 C16 H16 121(2) . . ?
C15 C16 P2 117.2(3) . . ?
C15 C16 H16 122(2) . . ?
C18 C17 P1 121.5(3) . . ?
C18 C17 C22 117.8(3) . . ?
C22 C17 P1 120.6(2) . . ?
C17 C18 H18 119(3) . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 121(2) . . ?
C18 C19 H19 118(3) . . ?
C18 C19 C20 120.7(4) . . ?
C20 C19 H19 121(3) . . ?
C19 C20 H20 119(3) . . ?
C19 C20 C21 119.7(4) . . ?
C21 C20 H20 121(3) . . ?
C20 C21 H21 120(2) . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120(2) . . ?
C17 C22 H22 121(3) . . ?
C21 C22 C17 121.4(3) . . ?
C21 C22 H22 118(3) . . ?
C24 C23 P1 121.4(3) . . ?
C28 C23 P1 119.2(3) . . ?
C28 C23 C24 119.2(3) . . ?
C23 C24 H24 116(3) . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 123(3) . . ?
C24 C25 H25 124(4) . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 116(4) . . ?
C25 C26 H26 117(3) . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 123(3) . . ?
C26 C27 H27 126(3) . . ?
C26 C27 C28 120.6(4) . . ?
C28 C27 H27 113(3) . . ?
C23 C28 C27 119.7(4) . . ?
C23 C28 H28 123(2) . . ?
C27 C28 H28 117(2) . . ?
C30 C29 P2 120.4(2) . . ?
C30 C29 C34 118.0(3) . . ?
C34 C29 P2 121.6(3) . . ?
C29 C30 H30 119(2) . . ?
C29 C30 C31 120.8(3) . . ?
C31 C30 H30 120(2) . . ?
C30 C31 H31 124(3) . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 116(3) . . ?
C31 C32 H32 116(3) . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 124(3) . . ?
C32 C33 H33 126(3) . . ?
C32 C33 C34 120.3(4) . . ?
C34 C33 H33 114(3) . . ?
C29 C34 H34 118(3) . . ?
C33 C34 C29 120.9(4) . . ?
C33 C34 H34 121(3) . . ?
C36 C35 P2 120.9(3) . . ?
C36 C35 C40 118.5(3) . . ?
C40 C35 P2 120.6(3) . . ?
C35 C36 H36 120(2) . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119(2) . . ?
C36 C37 H37 119(3) . . ?
C38 C37 C36 121.0(4) . . ?
C38 C37 H37 120(3) . . ?
C37 C38 H38 121(3) . . ?
C37 C38 C39 119.7(4) . . ?
C39 C38 H38 119(3) . . ?
C38 C39 H39 119(3) . . ?
C38 C39 C40 119.8(4) . . ?
C40 C39 H39 121(3) . . ?
C35 C40 H40 120(3) . . ?
C39 C40 C35 120.7(4) . . ?
C39 C40 H40 120(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C5 C6 Fe3 127.7(2) . . . . ?
Se1 C5 C6 C7 -172.8(2) . . . . ?
Se1 C5 C9 Fe3 -127.7(2) . . . . ?
Se1 C5 C9 C8 173.0(2) . . . . ?
Se2 C10 C11 Fe3 -126.4(2) . . . . ?
Se2 C10 C11 C12 174.1(2) . . . . ?
Se2 C10 C14 Fe3 126.6(2) . . . . ?
Se2 C10 C14 C13 -174.1(2) . . . . ?
Fe1 P1 C15 C16 3.0(3) . . . . ?
Fe1 P1 C17 C18 -131.5(3) . . . . ?
Fe1 P1 C17 C22 49.9(3) . . . . ?
Fe1 P1 C23 C24 -98.3(3) . . . . ?
Fe1 P1 C23 C28 76.6(3) . . . . ?
Fe1 P2 C16 C15 3.0(3) . . . . ?
Fe1 P2 C29 C30 -30.6(3) . . . . ?
Fe1 P2 C29 C34 151.0(3) . . . . ?
Fe1 P2 C35 C36 -91.5(3) . . . . ?
Fe1 P2 C35 C40 89.5(3) . . . . ?
Fe3 C5 C6 C7 59.5(2) . . . . ?
Fe3 C5 C9 C8 -59.4(2) . . . . ?
Fe3 C6 C7 C8 58.9(2) . . . . ?
Fe3 C7 C8 C9 58.6(2) . . . . ?
Fe3 C8 C9 C5 58.3(2) . . . . ?
Fe3 C10 C11 C12 -59.5(2) . . . . ?
Fe3 C10 C14 C13 59.3(2) . . . . ?
Fe3 C11 C12 C13 -59.4(3) . . . . ?
Fe3 C12 C13 C14 -58.5(2) . . . . ?
Fe3 C13 C14 C10 -58.1(2) . . . . ?
P1 C15 C16 P2 -3.8(4) . . . . ?
P1 C17 C18 C19 -178.5(3) . . . . ?
P1 C17 C22 C21 175.7(3) . . . . ?
P1 C23 C24 C25 175.9(4) . . . . ?
P1 C23 C28 C27 -177.4(3) . . . . ?
P2 C29 C30 C31 -179.1(3) . . . . ?
P2 C29 C34 C33 179.8(3) . . . . ?
P2 C35 C36 C37 179.9(3) . . . . ?
P2 C35 C40 C39 -179.5(3) . . . . ?
C5 C6 C7 Fe3 -58.5(2) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C6 C5 C9 Fe3 60.3(2) . . . . ?
C6 C5 C9 C8 1.0(4) . . . . ?
C6 C7 C8 Fe3 -58.4(2) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C7 C8 C9 Fe3 -59.0(2) . . . . ?
C7 C8 C9 C5 -0.7(4) . . . . ?
C9 C5 C6 Fe3 -60.3(2) . . . . ?
C9 C5 C6 C7 -0.9(4) . . . . ?
C10 C11 C12 Fe3 58.6(2) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C11 C10 C14 Fe3 -60.3(2) . . . . ?
C11 C10 C14 C13 -1.0(4) . . . . ?
C11 C12 C13 Fe3 58.7(3) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 Fe3 58.7(3) . . . . ?
C12 C13 C14 C10 0.5(4) . . . . ?
C14 C10 C11 Fe3 60.6(2) . . . . ?
C14 C10 C11 C12 1.1(4) . . . . ?
C15 P1 C17 C18 -12.1(3) . . . . ?
C15 P1 C17 C22 169.3(3) . . . . ?
C15 P1 C23 C24 139.9(3) . . . . ?
C15 P1 C23 C28 -45.2(3) . . . . ?
C16 P2 C29 C30 -151.1(3) . . . . ?
C16 P2 C29 C34 30.6(3) . . . . ?
C16 P2 C35 C36 29.5(3) . . . . ?
C16 P2 C35 C40 -149.5(3) . . . . ?
C17 P1 C15 C16 -122.1(3) . . . . ?
C17 P1 C23 C24 33.7(4) . . . . ?
C17 P1 C23 C28 -151.4(3) . . . . ?
C17 C18 C19 C20 2.3(6) . . . . ?
C18 C17 C22 C21 -3.0(5) . . . . ?
C18 C19 C20 C21 -2.1(6) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C21 C22 C17 3.2(6) . . . . ?
C22 C17 C18 C19 0.2(5) . . . . ?
C23 P1 C15 C16 132.8(3) . . . . ?
C23 P1 C17 C18 94.1(3) . . . . ?
C23 P1 C17 C22 -84.5(3) . . . . ?
C23 C24 C25 C26 1.2(8) . . . . ?
C24 C23 C28 C27 -2.4(6) . . . . ?
C24 C25 C26 C27 -1.9(9) . . . . ?
C25 C26 C27 C28 0.4(8) . . . . ?
C26 C27 C28 C23 1.7(7) . . . . ?
C28 C23 C24 C25 1.0(7) . . . . ?
C29 P2 C16 C15 128.5(3) . . . . ?
C29 P2 C35 C36 136.7(3) . . . . ?
C29 P2 C35 C40 -42.3(3) . . . . ?
C29 C30 C31 C32 -0.7(6) . . . . ?
C30 C29 C34 C33 1.4(6) . . . . ?
C30 C31 C32 C33 1.4(6) . . . . ?
C31 C32 C33 C34 -0.7(7) . . . . ?
C32 C33 C34 C29 -0.7(7) . . . . ?
C34 C29 C30 C31 -0.7(6) . . . . ?
C35 P2 C16 C15 -127.7(3) . . . . ?
C35 P2 C29 C30 105.0(3) . . . . ?
C35 P2 C29 C34 -73.4(3) . . . . ?
C35 C36 C37 C38 0.3(7) . . . . ?
C36 C35 C40 C39 1.5(5) . . . . ?
C36 C37 C38 C39 0.1(7) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
C38 C39 C40 C35 -1.1(6) . . . . ?
C40 C35 C36 C37 -1.1(6) . . . . ?

_olex2_date_sample_data_collection 2019-07-12
_olex2_exptl_crystal_mounting_method 
'0.3mm loop from 20um nylon from Hampton Research'
_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 1.526
_oxdiff_exptl_absorpt_empirical_full_min 0.554
####################################################################### 
# 
# 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_xstr0800
_database_code_depnum_ccdc_archive 'CCDC 2548460'
loop_
_audit_author_name
_audit_author_address
'Jeremy K. Cockcroft'
;University College London
United Kingdom
;
_audit_update_record             
;
2026-04-22 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H36 Fe4 O4 P2 Se2, C H2 Cl2'
_chemical_formula_sum            'C49 H38 Cl2 Fe4 O4 P2 Se2'
_chemical_formula_weight         1204.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe2 Se2 P2 C50H40 O4'
_chemical_oxdiff_usercomment     'GH sample'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   44.7746(16)
_cell_length_b                   9.8242(3)
_cell_length_c                   21.6955(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.565(3)
_cell_angle_gamma                90
_cell_volume                     9542.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10710
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      73.1450
_cell_measurement_theta_min      4.5080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4800
_exptl_crystal_preparation       "Crystal cut from large 'block'"
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18709
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.468
_diffrn_reflns_theta_min         4.075
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  50.00   1.00    2.35    --   42.62  57.00 120.00   36
  2  ω     91.00 116.00   1.00    2.35    --   42.62  57.00 120.00   25
  3  ω     92.00 131.00   1.00    9.39    --  106.36  45.00 150.00   39
  4  ω    100.00 178.00   1.00    9.39    --  106.36 125.00 120.00   78
  5  ω     81.00 173.00   1.00    9.39    --  106.36  61.00 -60.00   92
  6  ω    137.00 166.00   1.00    9.39    --  106.36 125.00 -90.00   29
  7  ω    123.00 149.00   1.00    9.39    --  106.36 125.00-180.00   26
  8  ω     79.00 163.00   1.00    9.39    --  106.36  61.00-180.00   84
  9  ω     29.00 104.00   1.00    9.39    --  106.36 -95.00  60.00   75
 10  ω    -56.00  24.00   1.00    2.35    --  -42.62  38.00-180.00   80
 11  ω    -67.00  32.00   1.00    2.35    --  -42.62  38.00 -60.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0274819000
_diffrn_orient_matrix_UB_12      -0.0829226000
_diffrn_orient_matrix_UB_13      0.0197543000
_diffrn_orient_matrix_UB_21      -0.0205297000
_diffrn_orient_matrix_UB_22      0.0994759000
_diffrn_orient_matrix_UB_23      -0.0353155000
_diffrn_orient_matrix_UB_31      0.0027263000
_diffrn_orient_matrix_UB_32      -0.0882773000
_diffrn_orient_matrix_UB_33      -0.0583760000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8637
_reflns_number_total             9303
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.245
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.033
_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)+(0.1160P)²+30.6842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1647
_refine_special_details          
'Contains disordered CH2Cl2(modelled) and a 2nd ill- defined solvent molecule removed with Olex solvent'
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B)
1.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.60705(2) 0.37272(5) 0.20404(2) 0.02179(14) Uani 1 1 d . . . . .
Se2 Se 0.63482(2) 0.17298(4) 0.31452(2) 0.01748(13) Uani 1 1 d . . . . .
Fe1 Fe 0.58819(2) 0.28548(7) 0.29869(3) 0.01731(16) Uani 1 1 d . . . . .
Fe2 Fe 0.64136(2) 0.40493(7) 0.28720(3) 0.01905(17) Uani 1 1 d . . . . .
Fe3 Fe 0.63756(2) 0.05345(7) 0.15770(3) 0.02066(17) Uani 1 1 d . . . . .
Fe4 Fe 0.62754(2) 0.38777(7) 0.49660(3) 0.01549(16) Uani 1 1 d . . . . .
P1 P 0.57093(2) 0.26041(10) 0.39517(5) 0.0150(2) Uani 1 1 d . . . . .
P2 P 0.67275(2) 0.43552(11) 0.36674(5) 0.0185(2) Uani 1 1 d . . . . .
O1 O 0.54634(10) 0.5118(5) 0.2830(2) 0.0473(11) Uani 1 1 d . . . . .
O2 O 0.55076(9) 0.0658(4) 0.25028(18) 0.0384(9) Uani 1 1 d . . . . .
O3 O 0.61140(10) 0.6660(4) 0.30691(18) 0.0376(9) Uani 1 1 d . . . . .
O4 O 0.68663(12) 0.4937(6) 0.2004(2) 0.0567(13) Uani 1 1 d . . . . .
C1 C 0.56244(11) 0.4239(5) 0.2908(2) 0.0279(10) Uani 1 1 d . . . . .
C2 C 0.56545(11) 0.1516(5) 0.2698(2) 0.0247(9) Uani 1 1 d . . . . .
C3 C 0.62313(12) 0.5632(5) 0.3005(2) 0.0289(10) Uani 1 1 d . . . . .
C4 C 0.66985(13) 0.4547(6) 0.2363(2) 0.0352(12) Uani 1 1 d . . . . .
C5 C 0.61924(11) 0.2377(5) 0.1460(2) 0.0235(9) Uani 1 1 d . . . . .
C6 C 0.60014(11) 0.1372(5) 0.1195(2) 0.0269(10) Uani 1 1 d . . . . .
H6 H 0.5805 0.1199 0.1305 0.032 Uiso 1 1 calc R . . . .
C7 C 0.61653(12) 0.0677(6) 0.0728(2) 0.0309(11) Uani 1 1 d . . . . .
H7 H 0.6095 -0.0033 0.0483 0.037 Uiso 1 1 calc R . . . .
C8 C 0.64543(12) 0.1264(5) 0.0706(2) 0.0292(10) Uani 1 1 d . . . . .
H8 H 0.6607 0.1004 0.0443 0.035 Uiso 1 1 calc R . . . .
C9 C 0.64724(12) 0.2316(5) 0.1154(2) 0.0272(10) Uani 1 1 d . . . . .
H9 H 0.6637 0.2866 0.1233 0.033 Uiso 1 1 calc R . . . .
C10 C 0.62353(13) -0.0628(5) 0.2301(2) 0.0287(10) Uani 1 1 d . . . . .
H10 H 0.6040 -0.0761 0.2430 0.034 Uiso 1 1 calc R . . . .
C11 C 0.63917(14) -0.1453(5) 0.1880(2) 0.0344(12) Uani 1 1 d . . . . .
H11 H 0.6316 -0.2217 0.1679 0.041 Uiso 1 1 calc R . . . .
C12 C 0.66840(13) -0.0912(6) 0.1817(2) 0.0351(12) Uani 1 1 d . . . . .
H12 H 0.6833 -0.1257 0.1565 0.042 Uiso 1 1 calc R . . . .
C13 C 0.67099(12) 0.0246(5) 0.2205(2) 0.0313(11) Uani 1 1 d . . . . .
H13 H 0.6880 0.0779 0.2259 0.038 Uiso 1 1 calc R . . . .
C14 C 0.64300(11) 0.0444(5) 0.2495(2) 0.0232(9) Uani 1 1 d . . . . .
C15 C 0.56633(10) 0.0896(4) 0.4278(2) 0.0188(8) Uani 1 1 d . . . . .
C16 C 0.58081(11) -0.0224(5) 0.4035(2) 0.0263(9) Uani 1 1 d . . . . .
H16 H 0.5943 -0.0109 0.3715 0.032 Uiso 1 1 calc R . . . .
C17 C 0.57531(12) -0.1525(5) 0.4267(3) 0.0323(11) Uani 1 1 d . . . . .
H17 H 0.5849 -0.2274 0.4097 0.039 Uiso 1 1 calc R . . . .
C18 C 0.55566(12) -0.1703(5) 0.4750(3) 0.0318(11) Uani 1 1 d . . . . .
H18 H 0.5522 -0.2569 0.4907 0.038 Uiso 1 1 calc R . . . .
C19 C 0.54116(10) -0.0590(5) 0.4998(2) 0.0266(10) Uani 1 1 d . . . . .
H19 H 0.5280 -0.0708 0.5324 0.032 Uiso 1 1 calc R . . . .
C20 C 0.54616(10) 0.0703(5) 0.4763(2) 0.0222(9) Uani 1 1 d . . . . .
H20 H 0.5361 0.1446 0.4926 0.027 Uiso 1 1 calc R . . . .
C21 C 0.53175(9) 0.3174(5) 0.3962(2) 0.0208(9) Uani 1 1 d . . . . .
C22 C 0.51045(11) 0.2392(6) 0.3644(2) 0.0285(10) Uani 1 1 d . . . . .
H22 H 0.5160 0.1570 0.3466 0.034 Uiso 1 1 calc R . . . .
C23 C 0.48122(11) 0.2840(7) 0.3596(3) 0.0384(13) Uani 1 1 d . . . . .
H23 H 0.4672 0.2313 0.3386 0.046 Uiso 1 1 calc R . . . .
C24 C 0.47263(12) 0.4062(7) 0.3856(3) 0.0440(15) Uani 1 1 d . . . . .
H24 H 0.4530 0.4359 0.3819 0.053 Uiso 1 1 calc R . . . .
C25 C 0.49331(12) 0.4836(6) 0.4171(3) 0.0372(12) Uani 1 1 d . . . . .
H25 H 0.4875 0.5657 0.4347 0.045 Uiso 1 1 calc R . . . .
C26 C 0.52300(11) 0.4399(5) 0.4228(2) 0.0285(10) Uani 1 1 d . . . . .
H26 H 0.5368 0.4926 0.4443 0.034 Uiso 1 1 calc R . . . .
C27 C 0.58625(9) 0.3591(4) 0.4587(2) 0.0179(8) Uani 1 1 d . . . . .
C28 C 0.58567(9) 0.3304(5) 0.5232(2) 0.0223(9) Uani 1 1 d . . . . .
H28 H 0.5803 0.2482 0.5412 0.027 Uiso 1 1 calc R . . . .
C29 C 0.59481(10) 0.4503(5) 0.5551(2) 0.0271(10) Uani 1 1 d . . . . .
H29 H 0.5965 0.4596 0.5977 0.033 Uiso 1 1 calc R . . . .
C30 C 0.60089(10) 0.5535(5) 0.5110(2) 0.0249(9) Uani 1 1 d . . . . .
H30 H 0.6072 0.6417 0.5198 0.030 Uiso 1 1 calc R . . . .
C31 C 0.59574(9) 0.4991(4) 0.4516(2) 0.0207(8) Uani 1 1 d . . . . .
H31 H 0.5980 0.5450 0.4145 0.025 Uiso 1 1 calc R . . . .
C32 C 0.65735(9) 0.2487(5) 0.4636(2) 0.0191(8) Uani 1 1 d . . . . .
H32 H 0.6532 0.1766 0.4371 0.023 Uiso 1 1 calc R . . . .
C33 C 0.65710(9) 0.2431(5) 0.5288(2) 0.0215(9) Uani 1 1 d . . . . .
H33 H 0.6527 0.1669 0.5525 0.026 Uiso 1 1 calc R . . . .
C34 C 0.66485(10) 0.3748(5) 0.5521(2) 0.0254(9) Uani 1 1 d . . . . .
H34 H 0.6662 0.3990 0.5935 0.031 Uiso 1 1 calc R . . . .
C35 C 0.67016(9) 0.4624(5) 0.5011(2) 0.0229(9) Uani 1 1 d . . . . .
H35 H 0.6759 0.5533 0.5034 0.028 Uiso 1 1 calc R . . . .
C36 C 0.66507(9) 0.3852(4) 0.4453(2) 0.0195(8) Uani 1 1 d . . . . .
C37 C 0.70934(10) 0.3491(5) 0.3611(2) 0.0269(10) Uani 1 1 d . . . . .
C38 C 0.72956(13) 0.3582(8) 0.4102(3) 0.0492(16) Uani 1 1 d . . . . .
H38 H 0.7251 0.4123 0.4440 0.059 Uiso 1 1 calc R . . . .
C39 C 0.75637(15) 0.2868(10) 0.4091(4) 0.064(2) Uani 1 1 d . . . . .
H39 H 0.7698 0.2942 0.4418 0.076 Uiso 1 1 calc R . . . .
C40 C 0.76293(13) 0.2055(7) 0.3595(4) 0.0524(17) Uani 1 1 d . . . . .
H40 H 0.7807 0.1568 0.3589 0.063 Uiso 1 1 calc R . . . .
C41 C 0.74344(13) 0.1963(7) 0.3115(4) 0.0484(16) Uani 1 1 d . . . . .
H41 H 0.7480 0.1408 0.2782 0.058 Uiso 1 1 calc R . . . .
C42 C 0.71647(12) 0.2691(6) 0.3112(3) 0.0357(12) Uani 1 1 d . . . . .
H42 H 0.7035 0.2632 0.2776 0.043 Uiso 1 1 calc R . . . .
C43 C 0.68270(11) 0.6163(5) 0.3725(2) 0.0247(9) Uani 1 1 d . . . . .
C44 C 0.70667(14) 0.6672(6) 0.3402(3) 0.0398(13) Uani 1 1 d . . . . .
H44 H 0.7196 0.6078 0.3205 0.048 Uiso 1 1 calc R . . . .
C45 C 0.71159(17) 0.8066(7) 0.3371(3) 0.0524(17) Uani 1 1 d . . . . .
H45 H 0.7277 0.8398 0.3148 0.063 Uiso 1 1 calc R . . . .
C46 C 0.69296(16) 0.8957(6) 0.3665(3) 0.0439(14) Uani 1 1 d . . . . .
H46 H 0.6965 0.9889 0.3642 0.053 Uiso 1 1 calc R . . . .
C47 C 0.66879(13) 0.8467(5) 0.3997(3) 0.0342(11) Uani 1 1 d . . . . .
H47 H 0.6562 0.9066 0.4201 0.041 Uiso 1 1 calc R . . . .
C48 C 0.66363(11) 0.7070(5) 0.4021(2) 0.0273(10) Uani 1 1 d . . . . .
H48 H 0.6473 0.6738 0.4237 0.033 Uiso 1 1 calc R . . . .
Cl1 Cl 0.50005(11) 0.1541(4) 0.64463(18) 0.1307(14) Uani 1 1 d . . . . .
Cl2 Cl 0.56188(7) 0.2350(4) 0.66586(14) 0.1050(9) Uani 1 1 d . . . . .
C49 C 0.5249(2) 0.2363(10) 0.6950(4) 0.076(3) Uani 1 1 d . . . . .
H49A H 0.5246 0.1912 0.7347 0.092 Uiso 1 1 calc R . . . .
H49B H 0.5185 0.3297 0.7009 0.092 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 Fe1 2.3871(8) . ?
Se1 Fe2 2.3790(8) . ?
Se1 C5 1.912(5) . ?
Se2 Fe1 2.3842(8) . ?
Se2 Fe2 2.3733(8) . ?
Se2 C14 1.931(4) . ?
Fe1 Fe2 2.6679(10) . ?
Fe1 P1 2.2520(12) . ?
Fe1 C1 1.790(5) . ?
Fe1 C2 1.774(5) . ?
Fe2 P2 2.2352(13) . ?
Fe2 C3 1.781(5) . ?
Fe2 C4 1.765(5) . ?
Fe3 C5 2.002(5) . ?
Fe3 C6 2.036(5) . ?
Fe3 C7 2.065(5) . ?
Fe3 C8 2.054(5) . ?
Fe3 C9 2.025(5) . ?
Fe3 C10 2.047(5) . ?
Fe3 C11 2.061(5) . ?
Fe3 C12 2.045(5) . ?
Fe3 C13 2.034(5) . ?
Fe3 C14 2.006(4) . ?
Fe4 C27 2.036(4) . ?
Fe4 C28 2.046(4) . ?
Fe4 C29 2.043(4) . ?
Fe4 C30 2.044(4) . ?
Fe4 C31 2.037(4) . ?
Fe4 C32 2.044(4) . ?
Fe4 C33 2.060(4) . ?
Fe4 C34 2.053(5) . ?
Fe4 C35 2.046(4) . ?
Fe4 C36 2.025(4) . ?
P1 C15 1.834(4) . ?
P1 C21 1.842(4) . ?
P1 C27 1.814(4) . ?
P2 C36 1.810(5) . ?
P2 C37 1.850(5) . ?
P2 C43 1.835(5) . ?
O1 C1 1.136(6) . ?
O2 C2 1.148(6) . ?
O3 C3 1.148(6) . ?
O4 C4 1.153(7) . ?
C5 C6 1.424(7) . ?
C5 C9 1.426(7) . ?
C6 C7 1.430(7) . ?
C7 C8 1.418(8) . ?
C8 C9 1.420(7) . ?
C10 C11 1.412(7) . ?
C10 C14 1.428(7) . ?
C11 C12 1.421(9) . ?
C12 C13 1.418(8) . ?
C13 C14 1.422(7) . ?
C15 C16 1.384(6) . ?
C15 C20 1.405(6) . ?
C16 C17 1.396(7) . ?
C17 C18 1.386(8) . ?
C18 C19 1.383(7) . ?
C19 C20 1.389(7) . ?
C21 C22 1.401(7) . ?
C21 C26 1.392(7) . ?
C22 C23 1.384(7) . ?
C23 C24 1.383(9) . ?
C24 C25 1.374(9) . ?
C25 C26 1.402(7) . ?
C27 C28 1.428(6) . ?
C27 C31 1.448(6) . ?
C28 C29 1.424(7) . ?
C29 C30 1.422(8) . ?
C30 C31 1.413(7) . ?
C32 C33 1.416(6) . ?
C32 C36 1.442(6) . ?
C33 C34 1.430(7) . ?
C34 C35 1.423(7) . ?
C35 C36 1.446(6) . ?
C37 C38 1.395(8) . ?
C37 C42 1.377(8) . ?
C38 C39 1.391(8) . ?
C39 C40 1.374(11) . ?
C40 C41 1.355(11) . ?
C41 C42 1.403(8) . ?
C43 C44 1.381(7) . ?
C43 C48 1.395(7) . ?
C44 C45 1.389(8) . ?
C45 C46 1.371(10) . ?
C46 C47 1.392(9) . ?
C47 C48 1.393(7) . ?
Cl1 C49 1.749(10) . ?
Cl2 C49 1.778(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe2 Se1 Fe1 68.08(3) . . ?
C5 Se1 Fe1 115.00(14) . . ?
C5 Se1 Fe2 113.90(14) . . ?
Fe2 Se2 Fe1 68.22(3) . . ?
C14 Se2 Fe1 111.72(14) . . ?
C14 Se2 Fe2 114.88(14) . . ?
Se1 Fe1 Fe2 55.82(2) . . ?
Se2 Fe1 Se1 88.49(3) . . ?
Se2 Fe1 Fe2 55.70(2) . . ?
P1 Fe1 Se1 165.10(4) . . ?
P1 Fe1 Se2 97.09(4) . . ?
P1 Fe1 Fe2 116.72(4) . . ?
C1 Fe1 Se1 82.98(16) . . ?
C1 Fe1 Se2 158.16(18) . . ?
C1 Fe1 Fe2 103.37(17) . . ?
C1 Fe1 P1 86.87(16) . . ?
C2 Fe1 Se1 99.74(15) . . ?
C2 Fe1 Se2 101.88(16) . . ?
C2 Fe1 Fe2 143.39(15) . . ?
C2 Fe1 P1 92.64(15) . . ?
C2 Fe1 C1 99.4(2) . . ?
Se1 Fe2 Fe1 56.11(2) . . ?
Se2 Fe2 Se1 88.93(3) . . ?
Se2 Fe2 Fe1 56.08(2) . . ?
P2 Fe2 Se1 178.75(4) . . ?
P2 Fe2 Se2 90.83(4) . . ?
P2 Fe2 Fe1 122.82(4) . . ?
C3 Fe2 Se1 86.86(17) . . ?
C3 Fe2 Se2 137.74(17) . . ?
C3 Fe2 Fe1 87.60(17) . . ?
C3 Fe2 P2 92.49(17) . . ?
C4 Fe2 Se1 91.57(18) . . ?
C4 Fe2 Se2 120.9(2) . . ?
C4 Fe2 Fe1 146.25(18) . . ?
C4 Fe2 P2 89.61(19) . . ?
C4 Fe2 C3 101.2(3) . . ?
C5 Fe3 C6 41.3(2) . . ?
C5 Fe3 C7 69.12(19) . . ?
C5 Fe3 C8 69.04(19) . . ?
C5 Fe3 C9 41.49(19) . . ?
C5 Fe3 C10 118.2(2) . . ?
C5 Fe3 C11 155.4(2) . . ?
C5 Fe3 C12 159.2(2) . . ?
C5 Fe3 C13 120.6(2) . . ?
C5 Fe3 C14 102.18(18) . . ?
C6 Fe3 C7 40.8(2) . . ?
C6 Fe3 C8 68.4(2) . . ?
C6 Fe3 C10 106.3(2) . . ?
C6 Fe3 C11 122.6(2) . . ?
C6 Fe3 C12 159.3(2) . . ?
C8 Fe3 C7 40.3(2) . . ?
C8 Fe3 C11 128.2(2) . . ?
C9 Fe3 C6 69.2(2) . . ?
C9 Fe3 C7 68.6(2) . . ?
C9 Fe3 C8 40.7(2) . . ?
C9 Fe3 C10 154.05(19) . . ?
C9 Fe3 C11 163.0(2) . . ?
C9 Fe3 C12 124.7(2) . . ?
C9 Fe3 C13 105.3(2) . . ?
C10 Fe3 C7 125.6(2) . . ?
C10 Fe3 C8 163.3(2) . . ?
C10 Fe3 C11 40.2(2) . . ?
C11 Fe3 C7 111.3(2) . . ?
C12 Fe3 C7 125.1(2) . . ?
C12 Fe3 C8 110.8(2) . . ?
C12 Fe3 C10 68.2(2) . . ?
C12 Fe3 C11 40.5(2) . . ?
C13 Fe3 C6 157.9(2) . . ?
C13 Fe3 C7 158.9(2) . . ?
C13 Fe3 C8 122.2(2) . . ?
C13 Fe3 C10 68.7(2) . . ?
C13 Fe3 C11 68.3(2) . . ?
C13 Fe3 C12 40.7(2) . . ?
C14 Fe3 C6 120.91(19) . . ?
C14 Fe3 C7 159.8(2) . . ?
C14 Fe3 C8 155.2(2) . . ?
C14 Fe3 C9 117.6(2) . . ?
C14 Fe3 C10 41.3(2) . . ?
C14 Fe3 C11 68.8(2) . . ?
C14 Fe3 C12 68.97(19) . . ?
C14 Fe3 C13 41.20(19) . . ?
C27 Fe4 C28 40.95(18) . . ?
C27 Fe4 C29 68.79(18) . . ?
C27 Fe4 C30 69.08(17) . . ?
C27 Fe4 C31 41.67(17) . . ?
C27 Fe4 C32 111.07(17) . . ?
C27 Fe4 C33 128.27(18) . . ?
C27 Fe4 C34 163.45(19) . . ?
C27 Fe4 C35 155.81(19) . . ?
C28 Fe4 C33 107.54(18) . . ?
C28 Fe4 C34 124.05(19) . . ?
C29 Fe4 C28 40.76(19) . . ?
C29 Fe4 C30 40.7(2) . . ?
C29 Fe4 C32 153.3(2) . . ?
C29 Fe4 C33 117.3(2) . . ?
C29 Fe4 C34 103.83(19) . . ?
C29 Fe4 C35 122.48(19) . . ?
C30 Fe4 C28 68.79(19) . . ?
C30 Fe4 C33 150.64(19) . . ?
C30 Fe4 C34 115.63(19) . . ?
C30 Fe4 C35 104.65(19) . . ?
C31 Fe4 C28 69.21(19) . . ?
C31 Fe4 C29 68.5(2) . . ?
C31 Fe4 C30 40.50(19) . . ?
C31 Fe4 C32 130.29(18) . . ?
C31 Fe4 C33 167.67(18) . . ?
C31 Fe4 C34 151.08(19) . . ?
C31 Fe4 C35 118.55(19) . . ?
C32 Fe4 C28 121.19(18) . . ?
C32 Fe4 C30 165.9(2) . . ?
C32 Fe4 C33 40.37(18) . . ?
C32 Fe4 C34 68.49(19) . . ?
C32 Fe4 C35 69.17(18) . . ?
C34 Fe4 C33 40.69(19) . . ?
C35 Fe4 C28 160.38(19) . . ?
C35 Fe4 C33 68.60(18) . . ?
C35 Fe4 C34 40.62(19) . . ?
C36 Fe4 C27 122.09(18) . . ?
C36 Fe4 C28 156.81(18) . . ?
C36 Fe4 C29 161.7(2) . . ?
C36 Fe4 C30 125.64(19) . . ?
C36 Fe4 C31 108.83(18) . . ?
C36 Fe4 C32 41.51(17) . . ?
C36 Fe4 C33 69.18(17) . . ?
C36 Fe4 C34 69.33(19) . . ?
C36 Fe4 C35 41.61(18) . . ?
C15 P1 Fe1 120.00(15) . . ?
C15 P1 C21 99.4(2) . . ?
C21 P1 Fe1 108.26(14) . . ?
C27 P1 Fe1 121.15(15) . . ?
C27 P1 C15 103.8(2) . . ?
C27 P1 C21 100.45(19) . . ?
C36 P2 Fe2 124.47(15) . . ?
C36 P2 C37 96.6(2) . . ?
C36 P2 C43 104.4(2) . . ?
C37 P2 Fe2 115.94(17) . . ?
C43 P2 Fe2 109.45(16) . . ?
C43 P2 C37 103.5(2) . . ?
O1 C1 Fe1 177.0(5) . . ?
O2 C2 Fe1 179.0(5) . . ?
O3 C3 Fe2 177.7(5) . . ?
O4 C4 Fe2 174.1(6) . . ?
Se1 C5 Fe3 131.6(2) . . ?
C6 C5 Se1 125.0(4) . . ?
C6 C5 Fe3 70.6(3) . . ?
C6 C5 C9 108.0(4) . . ?
C9 C5 Se1 126.4(4) . . ?
C9 C5 Fe3 70.1(3) . . ?
C5 C6 Fe3 68.1(3) . . ?
C5 C6 C7 107.9(4) . . ?
C7 C6 Fe3 70.7(3) . . ?
C6 C7 Fe3 68.5(3) . . ?
C8 C7 Fe3 69.5(3) . . ?
C8 C7 C6 107.7(4) . . ?
C7 C8 Fe3 70.3(3) . . ?
C7 C8 C9 108.6(4) . . ?
C9 C8 Fe3 68.5(3) . . ?
C5 C9 Fe3 68.4(3) . . ?
C8 C9 Fe3 70.7(3) . . ?
C8 C9 C5 107.8(4) . . ?
C11 C10 Fe3 70.5(3) . . ?
C11 C10 C14 107.9(5) . . ?
C14 C10 Fe3 67.8(3) . . ?
C10 C11 Fe3 69.3(3) . . ?
C10 C11 C12 108.1(5) . . ?
C12 C11 Fe3 69.2(3) . . ?
C11 C12 Fe3 70.4(3) . . ?
C13 C12 Fe3 69.2(3) . . ?
C13 C12 C11 108.2(5) . . ?
C12 C13 Fe3 70.1(3) . . ?
C12 C13 C14 107.8(5) . . ?
C14 C13 Fe3 68.4(3) . . ?
Se2 C14 Fe3 132.4(2) . . ?
C10 C14 Se2 125.3(4) . . ?
C10 C14 Fe3 70.9(3) . . ?
C13 C14 Se2 126.0(4) . . ?
C13 C14 Fe3 70.4(3) . . ?
C13 C14 C10 107.9(4) . . ?
C16 C15 P1 121.7(3) . . ?
C16 C15 C20 119.0(4) . . ?
C20 C15 P1 119.2(3) . . ?
C15 C16 C17 120.4(4) . . ?
C18 C17 C16 120.2(5) . . ?
C19 C18 C17 119.9(5) . . ?
C18 C19 C20 120.1(4) . . ?
C19 C20 C15 120.4(4) . . ?
C22 C21 P1 118.1(4) . . ?
C26 C21 P1 122.7(3) . . ?
C26 C21 C22 119.0(4) . . ?
C23 C22 C21 120.1(5) . . ?
C24 C23 C22 120.8(5) . . ?
C25 C24 C23 119.6(5) . . ?
C24 C25 C26 120.6(5) . . ?
C21 C26 C25 119.9(5) . . ?
P1 C27 Fe4 135.7(2) . . ?
C28 C27 Fe4 69.9(2) . . ?
C28 C27 P1 129.0(3) . . ?
C28 C27 C31 107.4(4) . . ?
C31 C27 Fe4 69.2(2) . . ?
C31 C27 P1 122.4(3) . . ?
C27 C28 Fe4 69.1(2) . . ?
C29 C28 Fe4 69.5(3) . . ?
C29 C28 C27 107.8(4) . . ?
C28 C29 Fe4 69.7(3) . . ?
C30 C29 Fe4 69.7(3) . . ?
C30 C29 C28 108.6(4) . . ?
C29 C30 Fe4 69.6(3) . . ?
C31 C30 Fe4 69.5(2) . . ?
C31 C30 C29 108.3(4) . . ?
C27 C31 Fe4 69.1(2) . . ?
C30 C31 Fe4 70.0(3) . . ?
C30 C31 C27 107.9(4) . . ?
C33 C32 Fe4 70.4(2) . . ?
C33 C32 C36 108.5(4) . . ?
C36 C32 Fe4 68.5(2) . . ?
C32 C33 Fe4 69.2(2) . . ?
C32 C33 C34 108.2(4) . . ?
C34 C33 Fe4 69.4(3) . . ?
C33 C34 Fe4 69.9(3) . . ?
C35 C34 Fe4 69.4(3) . . ?
C35 C34 C33 108.4(4) . . ?
C34 C35 Fe4 70.0(3) . . ?
C34 C35 C36 107.9(4) . . ?
C36 C35 Fe4 68.4(2) . . ?
P2 C36 Fe4 132.9(2) . . ?
C32 C36 Fe4 69.9(2) . . ?
C32 C36 P2 124.2(3) . . ?
C32 C36 C35 107.0(4) . . ?
C35 C36 Fe4 69.9(2) . . ?
C35 C36 P2 128.0(3) . . ?
C38 C37 P2 119.2(4) . . ?
C42 C37 P2 121.8(4) . . ?
C42 C37 C38 118.9(5) . . ?
C39 C38 C37 120.6(6) . . ?
C40 C39 C38 119.9(7) . . ?
C41 C40 C39 119.9(6) . . ?
C40 C41 C42 121.1(6) . . ?
C37 C42 C41 119.6(6) . . ?
C44 C43 P2 120.4(4) . . ?
C44 C43 C48 119.0(5) . . ?
C48 C43 P2 120.0(4) . . ?
C43 C44 C45 120.4(6) . . ?
C46 C45 C44 120.6(6) . . ?
C45 C46 C47 120.0(5) . . ?
C46 C47 C48 119.4(5) . . ?
C47 C48 C43 120.6(5) . . ?
Cl1 C49 Cl2 111.3(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.500 223.9 62.0 ?
2 0.250 0.750 0.000 223.9 62.0 ?
3 0.750 0.250 0.000 223.9 62.0 ?
4 0.750 -0.250 0.500 223.9 62.0 ?


_olex2_date_sample_data_collection 2017-12-12
_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_original_sample_id xstr0800
_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 2.194
_oxdiff_exptl_absorpt_empirical_full_min 0.535
