# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 2151071'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2022-02-09 deposited with the CCDC.	2022-06-15 downloaded from the CCDC.
;
_audit_creation_date             2021-07-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Fe3 O4 P2 S2'
_chemical_formula_sum            'C40 H32 Fe3 O4 P2 S2'
_chemical_formula_weight         870.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H32O4FeP2S2
_chemical_oxdiff_usercomment     'orange kite plate'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.4691(8)
_cell_length_b                   11.0407(4)
_cell_length_c                   22.8109(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.043(4)
_cell_angle_gamma                90
_cell_volume                     3744.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4936
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      68.5990
_cell_measurement_theta_min      4.4850
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.277
_exptl_absorpt_coefficient_mu    11.381
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 -2 0.0648
-1 6 -6 0.0543
1 -7 5 0.0268
3 6 6 0.0257
9 -1 -10 0.0161
-9 1 10 0.0069
-7 0 13 0.0175

_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.023
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -2.0000 -2.0000 -0.3037 -0.0162 -0.1551
-1.1817 6.2717 -6.2181 0.8045 0.0296 -0.5932
0.7967 -6.5650 5.2924 -0.8569 -0.0315 0.5145
3.0417 5.8817 5.6374 0.8938 0.0329 0.4472
9.1232 -0.6709 -9.5124 0.0367 -0.9993 -0.0000
-9.1232 0.6709 9.5124 -0.0367 0.9993 0.0000
-6.8350 0.2297 13.2105 -0.0338 0.9185 0.3939

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21109
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.273
_diffrn_reflns_theta_min         3.096
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  67.00   0.50   11.18    --    0.00  20.00  60.00  100
  2  ω    -83.00  12.00   0.50   11.18    --    0.00  20.00  60.00  190
  3  ω    -79.00 -50.00   0.50   44.74    --  -90.00  57.00  67.54   58
  4  ω   -102.00  -2.00   0.50   44.74    --  -90.00  59.00  13.67  200
  5  ω   -166.00 -71.00   0.50   44.74    --  -90.00  49.00-180.00  190
  6  ω   -120.00 -93.00   0.50   44.74    --  -90.00  59.00  91.39   54
  7  ω   -113.00 -80.00   0.50   44.74    --  -90.00  30.00 -90.00   66
  8  ω   -174.00-146.00   0.50   44.74    --  -90.00  30.00 -90.00   56
  9  ω   -178.00  -2.00   0.50   44.74    --  -90.00  58.00 161.77  352
 10  ω   -178.00-107.00   0.50   44.74    --  -90.00  58.00  60.21  142
 11  ω   -140.00-114.00   0.50   44.74    --  -90.00  59.00  13.67   52
 12  ω   -178.00-127.00   0.50   44.74    --  -90.00  59.00  91.39  102
 13  ω   -105.00  -2.00   0.50   44.74    --  -90.00  59.00 101.47  206
 14  ω    -86.00 -10.00   0.50   44.74    --  -90.00  59.00  91.39  152
 15  ω   -178.00-153.00   0.50   44.74    --  -90.00  59.00  36.92   50
 16  ω   -175.00-150.00   0.50   44.74    --  -90.00  59.00 101.47   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0194381000
_diffrn_orient_matrix_UB_12      0.1370112000
_diffrn_orient_matrix_UB_13      0.0051164000
_diffrn_orient_matrix_UB_21      -0.0782065000
_diffrn_orient_matrix_UB_22      0.0184817000
_diffrn_orient_matrix_UB_23      0.0287444000
_diffrn_orient_matrix_UB_31      0.0652281000
_diffrn_orient_matrix_UB_32      -0.0189416000
_diffrn_orient_matrix_UB_33      0.0638981000
_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                5227
_reflns_number_total             6780
_reflns_odcompleteness_completeness 96.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²+14.1085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1864
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.22655(6) 0.13206(8) 0.63629(4) 0.0205(2) Uani 1 1 d . . . . .
Fe2 Fe 0.39695(6) 0.18793(8) 0.68300(4) 0.0223(2) Uani 1 1 d . . . . .
Fe3 Fe 0.28549(7) 0.49839(8) 0.55748(4) 0.0277(3) Uani 1 1 d . . . . .
S1 S 0.32318(11) 0.03623(13) 0.71343(7) 0.0285(4) Uani 1 1 d . . . . .
S2 S 0.33886(11) 0.09468(13) 0.59380(6) 0.0253(3) Uani 1 1 d . . . . .
P1 P 0.14337(10) 0.26905(13) 0.57129(6) 0.0207(3) Uani 1 1 d . . . . .
P2 P 0.46435(11) 0.32191(14) 0.63500(7) 0.0258(4) Uani 1 1 d . . . . .
O1 O 0.1078(4) -0.0697(4) 0.5828(2) 0.0423(13) Uani 1 1 d . . . . .
O2 O 0.1396(3) 0.2054(5) 0.7291(2) 0.0410(12) Uani 1 1 d . . . . .
O3 O 0.3525(3) 0.3364(4) 0.77675(19) 0.0339(11) Uani 1 1 d . . . . .
O4 O 0.5669(3) 0.0820(5) 0.7538(2) 0.0461(13) Uani 1 1 d . . . . .
C1 C 0.1546(5) 0.0100(6) 0.6041(3) 0.0300(15) Uani 1 1 d . . . . .
C2 C 0.1744(4) 0.1811(6) 0.6927(3) 0.0274(14) Uani 1 1 d . . . . .
C3 C 0.3715(4) 0.2834(6) 0.7393(3) 0.0253(13) Uani 1 1 d . . . . .
C4 C 0.5030(5) 0.1280(6) 0.7247(3) 0.0340(16) Uani 1 1 d . . . . .
C5 C 0.3543(6) -0.0964(6) 0.6765(3) 0.0416(18) Uani 1 1 d . . . . .
H5A H 0.411063 -0.130609 0.702665 0.050 Uiso 1 1 calc R U . . .
H5B H 0.306919 -0.158802 0.671397 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3667(5) -0.0644(6) 0.6142(3) 0.0369(16) Uani 1 1 d . . . . .
H6A H 0.327794 -0.117481 0.582828 0.044 Uiso 1 1 calc R U . . .
H6B H 0.429950 -0.079870 0.614652 0.044 Uiso 1 1 calc R U . . .
C7 C 0.0313(4) 0.2816(5) 0.5842(3) 0.0233(12) Uani 1 1 d . . . . .
C8 C 0.0124(5) 0.3743(5) 0.6203(3) 0.0290(14) Uani 1 1 d . . . . .
H8 H 0.056802 0.433436 0.637337 0.035 Uiso 1 1 calc R U . . .
C9 C -0.0717(5) 0.3802(6) 0.6315(3) 0.0356(16) Uani 1 1 d . . . . .
H9 H -0.084370 0.442930 0.656424 0.043 Uiso 1 1 calc R U . . .
C10 C -0.1366(5) 0.2945(7) 0.6063(3) 0.0371(16) Uani 1 1 d . . . . .
H10 H -0.194313 0.299432 0.613245 0.045 Uiso 1 1 calc R U . . .
C11 C -0.1178(5) 0.2020(6) 0.5710(3) 0.0345(16) Uani 1 1 d . . . . .
H11 H -0.162441 0.143095 0.553967 0.041 Uiso 1 1 calc R U . . .
C12 C -0.0344(4) 0.1946(6) 0.5604(3) 0.0296(14) Uani 1 1 d . . . . .
H12 H -0.021559 0.129866 0.536667 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1117(4) 0.2397(5) 0.4887(3) 0.0224(12) Uani 1 1 d . . . . .
C14 C 0.0453(4) 0.3071(5) 0.4491(3) 0.0254(13) Uani 1 1 d . . . . .
H14 H 0.014115 0.367633 0.464834 0.031 Uiso 1 1 calc R U . . .
C15 C 0.0237(4) 0.2872(6) 0.3865(3) 0.0292(14) Uani 1 1 d . . . . .
H15 H -0.021467 0.334849 0.359714 0.035 Uiso 1 1 calc R U . . .
C16 C 0.0672(5) 0.1993(6) 0.3633(3) 0.0328(15) Uani 1 1 d . . . . .
H16 H 0.053019 0.186990 0.320437 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1316(5) 0.1285(6) 0.4021(3) 0.0315(15) Uani 1 1 d . . . . .
H17 H 0.160152 0.065364 0.386153 0.038 Uiso 1 1 calc R U . . .
C18 C 0.1548(4) 0.1496(5) 0.4646(3) 0.0274(14) Uani 1 1 d . . . . .
H18 H 0.200527 0.102181 0.491088 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1788(4) 0.4260(5) 0.5792(2) 0.0216(12) Uani 1 1 d . . . . .
C20 C 0.1513(5) 0.5264(5) 0.5380(3) 0.0295(14) Uani 1 1 d . . . . .
H20 H 0.109694 0.522822 0.498661 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1969(5) 0.6318(6) 0.5663(3) 0.0367(17) Uani 1 1 d . . . . .
H21 H 0.190836 0.710735 0.549043 0.044 Uiso 1 1 calc R U . . .
C22 C 0.2535(5) 0.5990(6) 0.6251(3) 0.0334(16) Uani 1 1 d . . . . .
H22 H 0.291876 0.652028 0.653525 0.040 Uiso 1 1 calc R U . . .
C23 C 0.2420(4) 0.4733(5) 0.6335(3) 0.0269(14) Uani 1 1 d . . . . .
H23 H 0.270944 0.427861 0.668876 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4037(4) 0.4070(6) 0.5688(3) 0.0276(13) Uani 1 1 d . . . . .
C25 C 0.3367(5) 0.3617(6) 0.5172(3) 0.0312(15) Uani 1 1 d . . . . .
H25 H 0.316096 0.280278 0.511994 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3055(5) 0.4577(7) 0.4747(3) 0.0379(17) Uani 1 1 d . . . . .
H26 H 0.260621 0.451665 0.436818 0.045 Uiso 1 1 calc R U . . .
C27 C 0.3542(6) 0.5646(7) 0.4997(3) 0.046(2) Uani 1 1 d . . . . .
H27 H 0.347310 0.642413 0.481246 0.055 Uiso 1 1 calc R U . . .
C28 C 0.4145(5) 0.5341(6) 0.5569(3) 0.0392(17) Uani 1 1 d . . . . .
H28 H 0.455163 0.588224 0.583136 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5446(5) 0.2358(6) 0.6045(3) 0.0315(14) Uani 1 1 d . . . . .
C30 C 0.6251(5) 0.1946(7) 0.6430(4) 0.0433(18) Uani 1 1 d . . . . .
H30 H 0.643457 0.221523 0.684182 0.052 Uiso 1 1 calc R U . . .
C31 C 0.6787(5) 0.1150(8) 0.6222(4) 0.049(2) Uani 1 1 d . . . . .
H31 H 0.734571 0.089531 0.648670 0.059 Uiso 1 1 calc R U . . .
C32 C 0.6513(6) 0.0724(8) 0.5632(4) 0.050(2) Uani 1 1 d . . . . .
H32 H 0.686624 0.014165 0.549595 0.061 Uiso 1 1 calc R U . . .
C33 C 0.5742(5) 0.1136(7) 0.5248(4) 0.0455(19) Uani 1 1 d . . . . .
H33 H 0.557032 0.086816 0.483640 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5201(5) 0.1941(6) 0.5445(3) 0.0355(16) Uani 1 1 d . . . . .
H34 H 0.465580 0.221341 0.516999 0.043 Uiso 1 1 calc R U . . .
C35 C 0.5337(5) 0.4443(6) 0.6785(3) 0.0331(15) Uani 1 1 d . . . . .
C36 C 0.6105(6) 0.4838(8) 0.6645(4) 0.057(2) Uani 1 1 d . . . . .
H36 H 0.630729 0.441653 0.634435 0.068 Uiso 1 1 calc R U . . .
C37 C 0.6599(7) 0.5858(9) 0.6939(5) 0.067(3) Uani 1 1 d . . . . .
H37 H 0.713086 0.611180 0.684272 0.080 Uiso 1 1 calc R U . . .
C38 C 0.6289(6) 0.6474(8) 0.7369(4) 0.053(2) Uani 1 1 d . . . . .
H38 H 0.660542 0.716584 0.756525 0.064 Uiso 1 1 calc R U . . .
C39 C 0.5530(5) 0.6095(7) 0.7515(3) 0.0431(18) Uani 1 1 d . . . . .
H39 H 0.533274 0.651455 0.781771 0.052 Uiso 1 1 calc R U . . .
C40 C 0.5041(5) 0.5085(6) 0.7217(3) 0.0328(15) Uani 1 1 d . . . . .
H40 H 0.450556 0.484378 0.731142 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
Fe1 Fe2 2.6289(13) . ?
Fe1 S1 2.2353(17) . ?
Fe1 S2 2.2491(19) . ?
Fe1 P1 2.2556(17) . ?
Fe1 C1 1.772(6) . ?
Fe1 C2 1.780(7) . ?
Fe2 S1 2.2421(18) . ?
Fe2 S2 2.2354(16) . ?
Fe2 P2 2.2595(19) . ?
Fe2 C3 1.788(7) . ?
Fe2 C4 1.781(7) . ?
Fe3 C19 2.014(6) . ?
Fe3 C20 2.023(7) . ?
Fe3 C21 2.059(7) . ?
Fe3 C22 2.070(7) . ?
Fe3 C23 2.046(6) . ?
Fe3 C24 2.042(7) . ?
Fe3 C25 2.037(7) . ?
Fe3 C26 2.045(7) . ?
Fe3 C27 2.042(7) . ?
Fe3 C28 2.037(8) . ?
S1 C5 1.820(7) . ?
S2 C6 1.838(6) . ?
P1 C7 1.843(6) . ?
P1 C13 1.839(6) . ?
P1 C19 1.812(6) . ?
P2 C24 1.805(6) . ?
P2 C29 1.845(7) . ?
P2 C35 1.837(7) . ?
O1 C1 1.158(8) . ?
O2 C2 1.140(8) . ?
O3 C3 1.138(8) . ?
O4 C4 1.146(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.526(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.394(9) . ?
C7 C12 1.394(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(8) . ?
C13 C18 1.393(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.439(8) . ?
C19 C23 1.447(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.419(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.432(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.419(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.427(9) . ?
C24 C28 1.448(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.427(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.431(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.419(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(10) . ?
C29 C34 1.393(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.348(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(11) . ?
C35 C40 1.390(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.421(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.371(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.412(9) . ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Fe1 Fe2 54.16(5) . . ?
S1 Fe1 S2 79.88(6) . . ?
S1 Fe1 P1 166.12(7) . . ?
S2 Fe1 Fe2 53.87(5) . . ?
S2 Fe1 P1 102.01(6) . . ?
P1 Fe1 Fe2 115.79(6) . . ?
C1 Fe1 Fe2 142.2(2) . . ?
C1 Fe1 S1 99.96(19) . . ?
C1 Fe1 S2 98.8(2) . . ?
C1 Fe1 P1 93.4(2) . . ?
C1 Fe1 C2 99.9(3) . . ?
C2 Fe1 Fe2 103.8(2) . . ?
C2 Fe1 S1 85.01(19) . . ?
C2 Fe1 S2 157.7(2) . . ?
C2 Fe1 P1 88.91(19) . . ?
S1 Fe2 Fe1 53.92(5) . . ?
S1 Fe2 P2 168.99(7) . . ?
S2 Fe2 Fe1 54.35(5) . . ?
S2 Fe2 S1 80.03(6) . . ?
S2 Fe2 P2 89.06(6) . . ?
P2 Fe2 Fe1 120.16(6) . . ?
C3 Fe2 Fe1 92.00(19) . . ?
C3 Fe2 S1 89.2(2) . . ?
C3 Fe2 S2 144.4(2) . . ?
C3 Fe2 P2 100.6(2) . . ?
C4 Fe2 Fe1 143.3(2) . . ?
C4 Fe2 S1 91.7(2) . . ?
C4 Fe2 S2 113.2(2) . . ?
C4 Fe2 P2 91.2(2) . . ?
C4 Fe2 C3 100.9(3) . . ?
C19 Fe3 C20 41.8(2) . . ?
C19 Fe3 C21 69.3(3) . . ?
C19 Fe3 C22 69.4(2) . . ?
C19 Fe3 C23 41.8(2) . . ?
C19 Fe3 C24 122.6(2) . . ?
C19 Fe3 C25 105.3(3) . . ?
C19 Fe3 C26 118.9(3) . . ?
C19 Fe3 C27 155.2(3) . . ?
C19 Fe3 C28 161.5(3) . . ?
C20 Fe3 C21 40.7(2) . . ?
C20 Fe3 C22 68.8(3) . . ?
C20 Fe3 C23 69.4(3) . . ?
C20 Fe3 C24 158.8(3) . . ?
C20 Fe3 C25 121.2(3) . . ?
C20 Fe3 C26 103.8(3) . . ?
C20 Fe3 C27 119.3(3) . . ?
C20 Fe3 C28 156.4(3) . . ?
C21 Fe3 C22 40.6(3) . . ?
C23 Fe3 C21 68.3(3) . . ?
C23 Fe3 C22 40.3(2) . . ?
C24 Fe3 C21 159.8(3) . . ?
C24 Fe3 C22 124.1(3) . . ?
C24 Fe3 C23 108.6(2) . . ?
C24 Fe3 C26 69.5(3) . . ?
C24 Fe3 C27 69.6(3) . . ?
C25 Fe3 C21 157.8(3) . . ?
C25 Fe3 C22 159.5(3) . . ?
C25 Fe3 C23 122.8(2) . . ?
C25 Fe3 C24 40.9(3) . . ?
C25 Fe3 C26 40.9(3) . . ?
C25 Fe3 C27 68.8(3) . . ?
C26 Fe3 C21 121.4(3) . . ?
C26 Fe3 C22 159.2(3) . . ?
C26 Fe3 C23 157.2(3) . . ?
C27 Fe3 C21 106.6(3) . . ?
C27 Fe3 C22 124.3(3) . . ?
C27 Fe3 C23 161.3(3) . . ?
C27 Fe3 C26 41.0(3) . . ?
C28 Fe3 C21 122.8(3) . . ?
C28 Fe3 C22 109.7(3) . . ?
C28 Fe3 C23 125.7(3) . . ?
C28 Fe3 C24 41.6(3) . . ?
C28 Fe3 C25 68.7(3) . . ?
C28 Fe3 C26 68.8(3) . . ?
C28 Fe3 C27 40.7(3) . . ?
Fe1 S1 Fe2 71.91(5) . . ?
C5 S1 Fe1 102.8(2) . . ?
C5 S1 Fe2 103.6(3) . . ?
Fe2 S2 Fe1 71.78(5) . . ?
C6 S2 Fe1 102.8(2) . . ?
C6 S2 Fe2 101.7(2) . . ?
C7 P1 Fe1 109.65(19) . . ?
C13 P1 Fe1 119.8(2) . . ?
C13 P1 C7 100.4(3) . . ?
C19 P1 Fe1 118.29(19) . . ?
C19 P1 C7 100.6(3) . . ?
C19 P1 C13 105.0(3) . . ?
C24 P2 Fe2 122.9(2) . . ?
C24 P2 C29 101.6(3) . . ?
C24 P2 C35 99.2(3) . . ?
C29 P2 Fe2 107.1(2) . . ?
C35 P2 Fe2 119.9(2) . . ?
C35 P2 C29 103.2(3) . . ?
O1 C1 Fe1 179.6(7) . . ?
O2 C2 Fe1 175.8(6) . . ?
O3 C3 Fe2 174.6(6) . . ?
O4 C4 Fe2 173.7(6) . . ?
S1 C5 H5A 109.4 . . ?
S1 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 S1 111.3(4) . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
S2 C6 H6A 109.2 . . ?
S2 C6 H6B 109.2 . . ?
C5 C6 S2 112.1(5) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 P1 120.7(5) . . ?
C12 C7 P1 120.1(5) . . ?
C12 C7 C8 119.1(6) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(6) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(6) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.5(6) . . ?
C11 C12 H12 119.8 . . ?
C14 C13 P1 120.9(5) . . ?
C14 C13 C18 118.5(5) . . ?
C18 C13 P1 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(6) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
P1 C19 Fe3 126.9(3) . . ?
C20 C19 Fe3 69.4(4) . . ?
C20 C19 P1 130.2(4) . . ?
C20 C19 C23 106.8(5) . . ?
C23 C19 Fe3 70.3(3) . . ?
C23 C19 P1 123.0(4) . . ?
Fe3 C20 H20 125.9 . . ?
C19 C20 Fe3 68.8(4) . . ?
C19 C20 H20 125.8 . . ?
C21 C20 Fe3 71.0(4) . . ?
C21 C20 C19 108.3(5) . . ?
C21 C20 H20 125.8 . . ?
Fe3 C21 H21 127.4 . . ?
C20 C21 Fe3 68.3(4) . . ?
C20 C21 H21 125.8 . . ?
C20 C21 C22 108.5(5) . . ?
C22 C21 Fe3 70.1(4) . . ?
C22 C21 H21 125.8 . . ?
Fe3 C22 H22 127.3 . . ?
C21 C22 Fe3 69.3(4) . . ?
C21 C22 H22 126.1 . . ?
C23 C22 Fe3 68.9(4) . . ?
C23 C22 C21 107.9(5) . . ?
C23 C22 H22 126.1 . . ?
Fe3 C23 H23 127.1 . . ?
C19 C23 Fe3 68.0(3) . . ?
C19 C23 H23 125.8 . . ?
C22 C23 Fe3 70.8(4) . . ?
C22 C23 C19 108.5(5) . . ?
C22 C23 H23 125.8 . . ?
P2 C24 Fe3 127.1(3) . . ?
C25 C24 Fe3 69.4(4) . . ?
C25 C24 P2 126.8(5) . . ?
C25 C24 C28 106.3(6) . . ?
C28 C24 Fe3 69.0(4) . . ?
C28 C24 P2 127.0(5) . . ?
Fe3 C25 H25 126.8 . . ?
C24 C25 Fe3 69.7(4) . . ?
C24 C25 H25 125.3 . . ?
C24 C25 C26 109.4(6) . . ?
C26 C25 Fe3 69.8(4) . . ?
C26 C25 H25 125.3 . . ?
Fe3 C26 H26 126.6 . . ?
C25 C26 Fe3 69.2(4) . . ?
C25 C26 H26 126.3 . . ?
C25 C26 C27 107.4(6) . . ?
C27 C26 Fe3 69.4(4) . . ?
C27 C26 H26 126.3 . . ?
Fe3 C27 H27 126.6 . . ?
C26 C27 Fe3 69.6(4) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 Fe3 69.4(4) . . ?
C28 C27 C26 108.1(6) . . ?
C28 C27 H27 126.0 . . ?
Fe3 C28 H28 126.7 . . ?
C24 C28 Fe3 69.4(4) . . ?
C24 C28 H28 125.6 . . ?
C27 C28 Fe3 69.9(4) . . ?
C27 C28 C24 108.8(6) . . ?
C27 C28 H28 125.6 . . ?
C30 C29 P2 120.6(5) . . ?
C30 C29 C34 117.8(7) . . ?
C34 C29 P2 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(7) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(8) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(8) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.9(7) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.5(7) . . ?
C33 C34 H34 119.7 . . ?
C36 C35 P2 121.2(6) . . ?
C36 C35 C40 118.4(6) . . ?
C40 C35 P2 120.0(5) . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.6(8) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.5(8) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(7) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(7) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 120.4(7) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?

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 S1 C5 C6 40.2(6) . . . . ?
Fe1 S2 C6 C5 -33.6(6) . . . . ?
Fe1 P1 C7 C8 97.6(5) . . . . ?
Fe1 P1 C7 C12 -79.2(5) . . . . ?
Fe1 P1 C13 C14 165.5(4) . . . . ?
Fe1 P1 C13 C18 -15.1(6) . . . . ?
Fe1 P1 C19 Fe3 72.3(4) . . . . ?
Fe1 P1 C19 C20 165.7(5) . . . . ?
Fe1 P1 C19 C23 -16.9(6) . . . . ?
Fe2 S1 C5 C6 -33.9(6) . . . . ?
Fe2 S2 C6 C5 40.1(6) . . . . ?
Fe2 P2 C24 Fe3 46.6(5) . . . . ?
Fe2 P2 C24 C25 -44.2(7) . . . . ?
Fe2 P2 C24 C28 137.0(6) . . . . ?
Fe2 P2 C29 C30 -74.6(6) . . . . ?
Fe2 P2 C29 C34 95.1(6) . . . . ?
Fe2 P2 C35 C36 144.1(6) . . . . ?
Fe2 P2 C35 C40 -43.4(6) . . . . ?
Fe3 C19 C20 C21 -60.3(5) . . . . ?
Fe3 C19 C23 C22 59.3(5) . . . . ?
Fe3 C20 C21 C22 -58.7(5) . . . . ?
Fe3 C21 C22 C23 -58.3(5) . . . . ?
Fe3 C22 C23 C19 -57.6(4) . . . . ?
Fe3 C24 C25 C26 58.7(5) . . . . ?
Fe3 C24 C28 C27 -58.9(6) . . . . ?
Fe3 C25 C26 C27 59.1(5) . . . . ?
Fe3 C26 C27 C28 59.0(6) . . . . ?
Fe3 C27 C28 C24 58.6(5) . . . . ?
S1 C5 C6 S2 -3.9(8) . . . . ?
P1 C7 C8 C9 -177.7(5) . . . . ?
P1 C7 C12 C11 178.6(5) . . . . ?
P1 C13 C14 C15 177.8(5) . . . . ?
P1 C13 C18 C17 -179.2(5) . . . . ?
P1 C19 C20 Fe3 -121.6(6) . . . . ?
P1 C19 C20 C21 178.2(5) . . . . ?
P1 C19 C23 Fe3 121.9(5) . . . . ?
P1 C19 C23 C22 -178.8(5) . . . . ?
P2 C24 C25 Fe3 121.6(5) . . . . ?
P2 C24 C25 C26 -179.8(5) . . . . ?
P2 C24 C28 Fe3 -121.4(6) . . . . ?
P2 C24 C28 C27 179.8(6) . . . . ?
P2 C29 C30 C31 170.0(6) . . . . ?
P2 C29 C34 C33 -169.4(6) . . . . ?
P2 C35 C36 C37 173.9(8) . . . . ?
P2 C35 C40 C39 -174.4(5) . . . . ?
C7 P1 C13 C14 45.6(5) . . . . ?
C7 P1 C13 C18 -135.1(5) . . . . ?
C7 P1 C19 Fe3 -168.4(4) . . . . ?
C7 P1 C19 C20 -75.0(6) . . . . ?
C7 P1 C19 C23 102.5(5) . . . . ?
C7 C8 C9 C10 -0.6(9) . . . . ?
C8 C7 C12 C11 1.7(9) . . . . ?
C8 C9 C10 C11 1.2(10) . . . . ?
C9 C10 C11 C12 -0.4(10) . . . . ?
C10 C11 C12 C7 -1.1(9) . . . . ?
C12 C7 C8 C9 -0.9(9) . . . . ?
C13 P1 C7 C8 -135.4(5) . . . . ?
C13 P1 C7 C12 47.8(5) . . . . ?
C13 P1 C19 Fe3 -64.5(4) . . . . ?
C13 P1 C19 C20 28.9(7) . . . . ?
C13 P1 C19 C23 -153.6(5) . . . . ?
C13 C14 C15 C16 0.9(10) . . . . ?
C14 C13 C18 C17 0.2(9) . . . . ?
C14 C15 C16 C17 1.2(10) . . . . ?
C15 C16 C17 C18 -2.5(10) . . . . ?
C16 C17 C18 C13 1.8(10) . . . . ?
C18 C13 C14 C15 -1.5(9) . . . . ?
C19 P1 C7 C8 -27.8(5) . . . . ?
C19 P1 C7 C12 155.4(5) . . . . ?
C19 P1 C13 C14 -58.5(6) . . . . ?
C19 P1 C13 C18 120.8(5) . . . . ?
C19 C20 C21 Fe3 58.9(5) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C20 C19 C23 Fe3 -60.1(4) . . . . ?
C20 C19 C23 C22 -0.8(7) . . . . ?
C20 C21 C22 Fe3 57.6(5) . . . . ?
C20 C21 C22 C23 -0.7(9) . . . . ?
C21 C22 C23 Fe3 58.5(5) . . . . ?
C21 C22 C23 C19 0.9(8) . . . . ?
C23 C19 C20 Fe3 60.7(4) . . . . ?
C23 C19 C20 C21 0.4(8) . . . . ?
C24 P2 C29 C30 155.3(6) . . . . ?
C24 P2 C29 C34 -35.0(6) . . . . ?
C24 P2 C35 C36 -79.1(7) . . . . ?
C24 P2 C35 C40 93.3(6) . . . . ?
C24 C25 C26 Fe3 -58.6(5) . . . . ?
C24 C25 C26 C27 0.5(8) . . . . ?
C25 C24 C28 Fe3 59.7(5) . . . . ?
C25 C24 C28 C27 0.8(8) . . . . ?
C25 C26 C27 Fe3 -59.0(5) . . . . ?
C25 C26 C27 C28 0.0(9) . . . . ?
C26 C27 C28 Fe3 -59.1(6) . . . . ?
C26 C27 C28 C24 -0.5(9) . . . . ?
C28 C24 C25 Fe3 -59.4(5) . . . . ?
C28 C24 C25 C26 -0.8(8) . . . . ?
C29 P2 C24 Fe3 165.9(4) . . . . ?
C29 P2 C24 C25 75.2(6) . . . . ?
C29 P2 C24 C28 -103.6(7) . . . . ?
C29 P2 C35 C36 25.2(7) . . . . ?
C29 P2 C35 C40 -162.3(5) . . . . ?
C29 C30 C31 C32 -2.1(13) . . . . ?
C30 C29 C34 C33 0.6(10) . . . . ?
C30 C31 C32 C33 3.5(13) . . . . ?
C31 C32 C33 C34 -2.9(13) . . . . ?
C32 C33 C34 C29 0.9(12) . . . . ?
C34 C29 C30 C31 0.0(11) . . . . ?
C35 P2 C24 Fe3 -88.4(4) . . . . ?
C35 P2 C24 C25 -179.1(6) . . . . ?
C35 P2 C24 C28 2.1(7) . . . . ?
C35 P2 C29 C30 52.8(7) . . . . ?
C35 P2 C29 C34 -137.5(6) . . . . ?
C35 C36 C37 C38 -1.0(15) . . . . ?
C36 C35 C40 C39 -1.8(11) . . . . ?
C36 C37 C38 C39 1.0(15) . . . . ?
C37 C38 C39 C40 -1.5(13) . . . . ?
C38 C39 C40 C35 1.9(11) . . . . ?
C40 C35 C36 C37 1.3(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.870
_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_xstr0167
_database_code_depnum_ccdc_archive 'CCDC 2151142'
loop_
_audit_author_name
_audit_author_address
'Graeme Hogarth'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-06-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H38 Fe3 O4 P2 S2, 1.5[C6H12]'
_chemical_formula_sum            'C50 H38 Fe3 O4 P2 S2'
_chemical_formula_weight         996.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   11.7727(4)
_cell_length_b                   12.3881(3)
_cell_length_c                   18.5833(3)
_cell_angle_alpha                76.239(2)
_cell_angle_beta                 79.887(2)
_cell_angle_gamma                82.837(2)
_cell_volume                     2581.76(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8785
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      29.1550
_cell_measurement_theta_min      3.0840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.2326
_exptl_crystal_size_mid          0.1938
_exptl_crystal_size_min          0.1221
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17867
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.327
_diffrn_reflns_theta_min         2.785
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4061
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -61.00   36.00   1.0000   14.8700
omega____ theta____ kappa____ phi______ frames
    -       12.0657  -68.0000  -52.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   74.00   1.0000   14.8700
omega____ theta____ kappa____ phi______ frames
    -       12.0657   68.0000   80.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   54.00   1.0000   14.8700
omega____ theta____ kappa____ phi______ frames
    -       12.0657  -99.0000 -150.0000 74
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9440
_reflns_number_total             11779
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         11779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.024
_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)+(0.0277P)²+0.5014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0799
_refine_special_details          
'All non-hydrogen atoms refined anisotropically. All hydrogens were geometrically places and refined using a riding model. Residual electron density around Fe atoms (Fe-Q distances ) are likely to be the result of deficiencies in the absorption correction. Although disordered hexane could be observed, attempts to model this were unsuccessful so the Olex solvent mask was used to account for 1.5 hexane molecules per asymmetric unit.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.30409(3) 0.79643(2) 0.14613(2) 0.01668(7) Uani 1 1 d . . . . .
Fe2 Fe 0.33733(3) 0.59784(2) 0.23290(2) 0.01663(7) Uani 1 1 d . . . . .
Fe3 Fe 0.05547(3) 0.79538(2) 0.36537(2) 0.02051(7) Uani 1 1 d . . . . .
S1 S 0.42263(5) 0.75278(4) 0.23381(2) 0.01749(11) Uani 1 1 d . . . . .
S2 S 0.41642(5) 0.65104(4) 0.11084(2) 0.01797(11) Uani 1 1 d . . . . .
P1 P 0.21318(5) 0.93641(4) 0.19756(3) 0.01952(12) Uani 1 1 d . . . . .
P2 P 0.24019(5) 0.56337(4) 0.35099(3) 0.01850(11) Uani 1 1 d . . . . .
O1 O 0.36519(16) 0.95359(13) 0.00373(8) 0.0371(4) Uani 1 1 d . . . . .
O2 O 0.09814(14) 0.73336(13) 0.10462(8) 0.0310(4) Uani 1 1 d . . . . .
O3 O 0.51936(15) 0.41681(13) 0.26390(8) 0.0316(4) Uani 1 1 d . . . . .
O4 O 0.15617(15) 0.48809(14) 0.19584(8) 0.0331(4) Uani 1 1 d . . . . .
C1 C 0.3442(2) 0.89429(17) 0.06139(11) 0.0238(5) Uani 1 1 d . . . . .
C2 C 0.17762(19) 0.75913(17) 0.12274(10) 0.0214(4) Uani 1 1 d . . . . .
C3 C 0.4459(2) 0.48603(17) 0.25426(10) 0.0221(4) Uani 1 1 d . . . . .
C4 C 0.22713(19) 0.53106(17) 0.21028(10) 0.0216(4) Uani 1 1 d . . . . .
C5 C 0.57394(18) 0.73397(17) 0.19762(10) 0.0202(4) Uani 1 1 d . . . . .
C6 C 0.6219(2) 0.79507(18) 0.12820(11) 0.0253(5) Uani 1 1 d . . . . .
H6 H 0.574749 0.844503 0.097667 0.030 Uiso 1 1 calc R U . . .
C7 C 0.7400(2) 0.7816(2) 0.10501(12) 0.0333(6) Uani 1 1 d . . . . .
H7 H 0.771945 0.822569 0.058711 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8109(2) 0.7090(2) 0.14916(13) 0.0370(6) Uani 1 1 d . . . . .
H8 H 0.890204 0.700833 0.132931 0.044 Uiso 1 1 calc R U . . .
C9 C 0.7635(2) 0.6481(2) 0.21799(12) 0.0328(5) Uani 1 1 d . . . . .
H9 H 0.810981 0.598210 0.248050 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6458(2) 0.66114(18) 0.24217(11) 0.0252(5) Uani 1 1 d . . . . .
H10 H 0.614545 0.620630 0.288789 0.030 Uiso 1 1 calc R U . . .
C11 C 0.36060(18) 0.59089(17) 0.04735(10) 0.0209(4) Uani 1 1 d . . . . .
C12 C 0.3275(2) 0.6585(2) -0.01770(11) 0.0319(5) Uani 1 1 d . . . . .
H12 H 0.325166 0.735636 -0.025504 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2976(3) 0.6100(2) -0.07132(13) 0.0462(7) Uani 1 1 d . . . . .
H13 H 0.274960 0.655153 -0.114982 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3012(2) 0.4966(2) -0.06036(14) 0.0451(7) Uani 1 1 d . . . . .
H14 H 0.281200 0.464954 -0.096526 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3345(2) 0.4292(2) 0.00420(13) 0.0375(6) Uani 1 1 d . . . . .
H15 H 0.336927 0.352060 0.011689 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3642(2) 0.47660(18) 0.05797(11) 0.0288(5) Uani 1 1 d . . . . .
H16 H 0.386832 0.431021 0.101509 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3055(2) 1.04804(16) 0.19297(10) 0.0240(5) Uani 1 1 d . . . . .
C18 C 0.4201(2) 1.04437(18) 0.15915(12) 0.0311(5) Uani 1 1 d . . . . .
H18 H 0.451218 0.984731 0.137453 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4890(2) 1.1279(2) 0.15712(13) 0.0374(6) Uani 1 1 d . . . . .
H19 H 0.565546 1.124620 0.133608 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4444(3) 1.21606(19) 0.18997(12) 0.0386(6) Uani 1 1 d . . . . .
H20 H 0.490818 1.272040 0.188955 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3312(3) 1.22087(19) 0.22416(13) 0.0417(7) Uani 1 1 d . . . . .
H21 H 0.301083 1.280240 0.246375 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2615(2) 1.13802(18) 0.22578(12) 0.0356(6) Uani 1 1 d . . . . .
H22 H 0.184847 1.142250 0.248886 0.043 Uiso 1 1 calc R U . . .
C23 C 0.0938(2) 1.00908(18) 0.14876(11) 0.0274(5) Uani 1 1 d . . . . .
C24 C -0.0087(2) 0.9590(2) 0.15915(12) 0.0334(5) Uani 1 1 d . . . . .
H24 H -0.017352 0.890924 0.193066 0.040 Uiso 1 1 calc R U . . .
C25 C -0.0983(2) 1.0087(2) 0.11988(14) 0.0443(7) Uani 1 1 d . . . . .
H25 H -0.166853 0.974572 0.127720 0.053 Uiso 1 1 calc R U . . .
C26 C -0.0851(3) 1.1089(3) 0.06915(15) 0.0581(9) Uani 1 1 d . . . . .
H26 H -0.144537 1.142199 0.042086 0.070 Uiso 1 1 calc R U . . .
C27 C 0.0155(3) 1.1601(3) 0.05836(15) 0.0614(9) Uani 1 1 d . . . . .
H27 H 0.023263 1.228161 0.024358 0.074 Uiso 1 1 calc R U . . .
C28 C 0.1055(2) 1.1112(2) 0.09759(13) 0.0444(7) Uani 1 1 d . . . . .
H28 H 0.173394 1.146383 0.089862 0.053 Uiso 1 1 calc R U . . .
C29 C 0.14751(19) 0.91860(16) 0.29538(10) 0.0199(4) Uani 1 1 d . . . . .
C30 C 0.0374(2) 0.96420(17) 0.32652(11) 0.0256(5) Uani 1 1 d . . . . .
H30 H -0.019238 1.004553 0.299304 0.031 Uiso 1 1 calc R U . . .
C31 C 0.0287(2) 0.93776(17) 0.40575(11) 0.0284(5) Uani 1 1 d . . . . .
H31 H -0.034523 0.956940 0.439414 0.034 Uiso 1 1 calc R U . . .
C32 C 0.1337(2) 0.87682(18) 0.42444(11) 0.0264(5) Uani 1 1 d . . . . .
H32 H 0.151341 0.849249 0.472666 0.032 Uiso 1 1 calc R U . . .
C33 C 0.2070(2) 0.86512(16) 0.35727(10) 0.0222(4) Uani 1 1 d . . . . .
H33 H 0.281212 0.828887 0.353821 0.027 Uiso 1 1 calc R U . . .
C35 C 0.02890(19) 0.68237(17) 0.30708(11) 0.0221(4) Uani 1 1 d . . . . .
H35 H 0.052751 0.685791 0.256210 0.027 Uiso 1 1 calc R U . . .
C36 C -0.0789(2) 0.72704(18) 0.33937(12) 0.0276(5) Uani 1 1 d . . . . .
H36 H -0.138084 0.764468 0.313408 0.033 Uiso 1 1 calc R U . . .
C37 C -0.0816(2) 0.70532(18) 0.41778(11) 0.0281(5) Uani 1 1 d . . . . .
H37 H -0.142623 0.726475 0.452174 0.034 Uiso 1 1 calc R U . . .
C38 C 0.0244(2) 0.64588(17) 0.43499(11) 0.0230(5) Uani 1 1 d . . . . .
H38 H 0.044771 0.620807 0.482690 0.028 Uiso 1 1 calc R U . . .
C39 C 0.09558(19) 0.63076(16) 0.36582(10) 0.0202(4) Uani 1 1 d . . . . .
C40 C 0.3020(2) 0.57552(16) 0.43303(10) 0.0215(4) Uani 1 1 d . . . . .
C41 C 0.3960(2) 0.63600(17) 0.42625(11) 0.0239(5) Uani 1 1 d . . . . .
H41 H 0.432187 0.669114 0.378872 0.029 Uiso 1 1 calc R U . . .
C42 C 0.4369(2) 0.6478(2) 0.48940(12) 0.0334(6) Uani 1 1 d . . . . .
H42 H 0.499908 0.688822 0.484323 0.040 Uiso 1 1 calc R U . . .
C43 C 0.3835(2) 0.5981(2) 0.55992(12) 0.0387(6) Uani 1 1 d . . . . .
H43 H 0.409867 0.606987 0.602329 0.046 Uiso 1 1 calc R U . . .
C44 C 0.2920(2) 0.5361(2) 0.56748(11) 0.0356(6) Uani 1 1 d . . . . .
H44 H 0.256972 0.502437 0.615047 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2511(2) 0.52305(18) 0.50475(11) 0.0287(5) Uani 1 1 d . . . . .
H45 H 0.189921 0.479486 0.510295 0.034 Uiso 1 1 calc R U . . .
C46 C 0.2134(2) 0.41445(17) 0.37831(10) 0.0240(5) Uani 1 1 d . . . . .
C47 C 0.1102(2) 0.37772(19) 0.37136(11) 0.0317(6) Uani 1 1 d . . . . .
H47 H 0.049876 0.428928 0.355568 0.038 Uiso 1 1 calc R U . . .
C48 C 0.0970(3) 0.2629(2) 0.38827(12) 0.0442(7) Uani 1 1 d . . . . .
H48 H 0.027620 0.238092 0.384013 0.053 Uiso 1 1 calc R U . . .
C49 C 0.1864(3) 0.1868(2) 0.41110(13) 0.0469(8) Uani 1 1 d . . . . .
H49 H 0.177414 0.110830 0.421632 0.056 Uiso 1 1 calc R U . . .
C50 C 0.2879(3) 0.22227(19) 0.41835(12) 0.0427(7) Uani 1 1 d . . . . .
H50 H 0.347670 0.170384 0.434152 0.051 Uiso 1 1 calc R U . . .
C51 C 0.3026(2) 0.33543(18) 0.40229(11) 0.0309(5) Uani 1 1 d . . . . .
H51 H 0.372171 0.358889 0.407485 0.037 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 2.6267(4) . ?
Fe1 S1 2.2553(5) . ?
Fe1 S2 2.2552(6) . ?
Fe1 P1 2.2434(6) . ?
Fe1 C1 1.774(2) . ?
Fe1 C2 1.764(2) . ?
Fe2 S1 2.2792(5) . ?
Fe2 S2 2.2686(5) . ?
Fe2 P2 2.2584(5) . ?
Fe2 C3 1.785(2) . ?
Fe2 C4 1.780(2) . ?
Fe3 C29 2.0418(19) . ?
Fe3 C30 2.041(2) . ?
Fe3 C31 2.045(2) . ?
Fe3 C32 2.046(2) . ?
Fe3 C33 2.045(2) . ?
Fe3 C35 2.045(2) . ?
Fe3 C36 2.061(2) . ?
Fe3 C37 2.044(2) . ?
Fe3 C38 2.0250(19) . ?
Fe3 C39 2.033(2) . ?
S1 C5 1.797(2) . ?
S2 C11 1.787(2) . ?
P1 C17 1.841(2) . ?
P1 C23 1.831(2) . ?
P1 C29 1.8190(19) . ?
P2 C39 1.806(2) . ?
P2 C40 1.844(2) . ?
P2 C46 1.845(2) . ?
O1 C1 1.152(2) . ?
O2 C2 1.152(2) . ?
O3 C3 1.145(3) . ?
O4 C4 1.145(2) . ?
C5 C6 1.394(3) . ?
C5 C10 1.384(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(3) . ?
C11 C16 1.378(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(3) . ?
C17 C22 1.397(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(3) . ?
C23 C28 1.396(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.430(3) . ?
C29 C33 1.434(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.418(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.418(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.414(3) . ?
C33 H33 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.411(3) . ?
C35 C39 1.435(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.413(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.414(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.445(3) . ?
C40 C41 1.384(3) . ?
C40 C45 1.401(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.368(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.387(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.386(3) . ?
C46 C51 1.400(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.404(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.376(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.362(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.389(3) . ?
C51 H51 0.9300 . ?

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
S1 Fe1 Fe2 55.027(15) . . ?
S1 Fe1 S2 79.21(2) . . ?
S2 Fe1 Fe2 54.743(14) . . ?
P1 Fe1 Fe2 119.061(17) . . ?
P1 Fe1 S1 90.26(2) . . ?
P1 Fe1 S2 169.46(2) . . ?
C1 Fe1 Fe2 149.42(7) . . ?
C1 Fe1 S1 119.37(7) . . ?
C1 Fe1 S2 95.27(7) . . ?
C1 Fe1 P1 89.52(7) . . ?
C2 Fe1 Fe2 91.08(6) . . ?
C2 Fe1 S1 142.85(6) . . ?
C2 Fe1 S2 93.82(7) . . ?
C2 Fe1 P1 94.86(7) . . ?
C2 Fe1 C1 97.48(9) . . ?
S1 Fe2 Fe1 54.176(14) . . ?
S2 Fe2 Fe1 54.267(15) . . ?
S2 Fe2 S1 78.434(19) . . ?
P2 Fe2 Fe1 118.720(19) . . ?
P2 Fe2 S1 99.78(2) . . ?
P2 Fe2 S2 172.43(2) . . ?
C3 Fe2 Fe1 142.40(7) . . ?
C3 Fe2 S1 104.04(7) . . ?
C3 Fe2 S2 94.44(6) . . ?
C3 Fe2 P2 93.13(6) . . ?
C4 Fe2 Fe1 99.10(6) . . ?
C4 Fe2 S1 152.08(7) . . ?
C4 Fe2 S2 92.47(6) . . ?
C4 Fe2 P2 85.77(6) . . ?
C4 Fe2 C3 102.93(10) . . ?
C29 Fe3 C31 69.02(8) . . ?
C29 Fe3 C32 68.86(8) . . ?
C29 Fe3 C33 41.10(8) . . ?
C29 Fe3 C35 109.75(8) . . ?
C29 Fe3 C36 125.39(8) . . ?
C29 Fe3 C37 160.08(9) . . ?
C30 Fe3 C29 41.00(8) . . ?
C30 Fe3 C31 40.62(8) . . ?
C30 Fe3 C32 68.21(9) . . ?
C30 Fe3 C33 68.43(9) . . ?
C30 Fe3 C35 124.14(8) . . ?
C30 Fe3 C36 108.74(9) . . ?
C30 Fe3 C37 122.47(9) . . ?
C31 Fe3 C32 40.58(9) . . ?
C31 Fe3 C36 121.58(10) . . ?
C32 Fe3 C36 156.18(9) . . ?
C33 Fe3 C31 68.36(9) . . ?
C33 Fe3 C32 40.46(8) . . ?
C33 Fe3 C35 125.93(8) . . ?
C33 Fe3 C36 162.43(8) . . ?
C35 Fe3 C31 158.23(9) . . ?
C35 Fe3 C32 160.82(9) . . ?
C35 Fe3 C36 40.20(8) . . ?
C37 Fe3 C31 105.21(9) . . ?
C37 Fe3 C32 119.91(8) . . ?
C37 Fe3 C33 156.21(8) . . ?
C37 Fe3 C35 68.18(8) . . ?
C37 Fe3 C36 40.26(8) . . ?
C38 Fe3 C29 158.76(9) . . ?
C38 Fe3 C30 157.42(8) . . ?
C38 Fe3 C31 120.41(8) . . ?
C38 Fe3 C32 105.09(8) . . ?
C38 Fe3 C33 121.31(9) . . ?
C38 Fe3 C35 68.96(8) . . ?
C38 Fe3 C36 68.21(9) . . ?
C38 Fe3 C37 40.68(9) . . ?
C38 Fe3 C39 41.70(8) . . ?
C39 Fe3 C29 123.15(8) . . ?
C39 Fe3 C30 160.02(8) . . ?
C39 Fe3 C31 157.96(8) . . ?
C39 Fe3 C32 122.36(9) . . ?
C39 Fe3 C33 107.62(9) . . ?
C39 Fe3 C35 41.21(8) . . ?
C39 Fe3 C36 68.76(9) . . ?
C39 Fe3 C37 69.29(9) . . ?
Fe1 S1 Fe2 70.797(17) . . ?
C5 S1 Fe1 114.74(6) . . ?
C5 S1 Fe2 108.59(7) . . ?
Fe1 S2 Fe2 70.990(17) . . ?
C11 S2 Fe1 114.88(7) . . ?
C11 S2 Fe2 115.09(7) . . ?
C17 P1 Fe1 114.03(7) . . ?
C23 P1 Fe1 112.02(7) . . ?
C23 P1 C17 103.63(10) . . ?
C29 P1 Fe1 123.84(7) . . ?
C29 P1 C17 98.64(9) . . ?
C29 P1 C23 102.09(10) . . ?
C39 P2 Fe2 117.18(6) . . ?
C39 P2 C40 103.13(9) . . ?
C39 P2 C46 101.98(10) . . ?
C40 P2 Fe2 123.30(7) . . ?
C40 P2 C46 99.76(9) . . ?
C46 P2 Fe2 108.24(6) . . ?
O1 C1 Fe1 174.61(19) . . ?
O2 C2 Fe1 176.83(18) . . ?
O3 C3 Fe2 175.89(19) . . ?
O4 C4 Fe2 179.9(2) . . ?
C6 C5 S1 122.03(16) . . ?
C10 C5 S1 118.65(15) . . ?
C10 C5 C6 119.2(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.5(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(2) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(2) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C12 C11 S2 119.72(16) . . ?
C16 C11 S2 120.14(16) . . ?
C16 C11 C12 119.62(18) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(2) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.4(2) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 P1 121.66(16) . . ?
C18 C17 C22 118.2(2) . . ?
C22 C17 P1 120.13(18) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.5(2) . . ?
C21 C22 H22 119.8 . . ?
C24 C23 P1 119.60(16) . . ?
C24 C23 C28 118.7(2) . . ?
C28 C23 P1 121.5(2) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.1(2) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.7(3) . . ?
C27 C28 H28 120.2 . . ?
P1 C29 Fe3 131.58(10) . . ?
C30 C29 Fe3 69.46(11) . . ?
C30 C29 P1 128.87(16) . . ?
C30 C29 C33 106.65(17) . . ?
C33 C29 Fe3 69.55(11) . . ?
C33 C29 P1 124.04(16) . . ?
Fe3 C30 H30 126.6 . . ?
C29 C30 Fe3 69.53(11) . . ?
C29 C30 H30 125.6 . . ?
C31 C30 Fe3 69.84(12) . . ?
C31 C30 C29 108.8(2) . . ?
C31 C30 H30 125.6 . . ?
Fe3 C31 H31 126.2 . . ?
C30 C31 Fe3 69.54(11) . . ?
C30 C31 H31 126.1 . . ?
C32 C31 Fe3 69.74(12) . . ?
C32 C31 C30 107.75(19) . . ?
C32 C31 H31 126.1 . . ?
Fe3 C32 H32 126.4 . . ?
C31 C32 Fe3 69.68(12) . . ?
C31 C32 H32 125.8 . . ?
C33 C32 Fe3 69.72(11) . . ?
C33 C32 C31 108.39(18) . . ?
C33 C32 H32 125.8 . . ?
Fe3 C33 H33 126.6 . . ?
C29 C33 Fe3 69.35(12) . . ?
C29 C33 H33 125.8 . . ?
C32 C33 Fe3 69.81(12) . . ?
C32 C33 C29 108.4(2) . . ?
C32 C33 H33 125.8 . . ?
Fe3 C35 H35 126.4 . . ?
C36 C35 Fe3 70.52(12) . . ?
C36 C35 H35 125.7 . . ?
C36 C35 C39 108.64(18) . . ?
C39 C35 Fe3 68.97(11) . . ?
C39 C35 H35 125.7 . . ?
Fe3 C36 H36 127.3 . . ?
C35 C36 Fe3 69.28(12) . . ?
C35 C36 H36 125.8 . . ?
C35 C36 C37 108.5(2) . . ?
C37 C36 Fe3 69.22(12) . . ?
C37 C36 H36 125.8 . . ?
Fe3 C37 H37 126.2 . . ?
C36 C37 Fe3 70.53(12) . . ?
C36 C37 H37 125.9 . . ?
C36 C37 C38 108.28(19) . . ?
C38 C37 Fe3 68.94(12) . . ?
C38 C37 H37 125.9 . . ?
Fe3 C38 H38 125.9 . . ?
C37 C38 Fe3 70.38(12) . . ?
C37 C38 H38 125.8 . . ?
C37 C38 C39 108.33(17) . . ?
C39 C38 Fe3 69.46(11) . . ?
C39 C38 H38 125.8 . . ?
P2 C39 Fe3 125.52(11) . . ?
C35 C39 Fe3 69.81(11) . . ?
C35 C39 P2 124.42(14) . . ?
C35 C39 C38 106.26(19) . . ?
C38 C39 Fe3 68.84(11) . . ?
C38 C39 P2 129.32(16) . . ?
C41 C40 P2 122.24(14) . . ?
C41 C40 C45 118.81(18) . . ?
C45 C40 P2 118.94(16) . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.71(19) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(2) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(2) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.0(2) . . ?
C44 C45 H45 120.0 . . ?
C47 C46 P2 122.00(18) . . ?
C47 C46 C51 118.9(2) . . ?
C51 C46 P2 119.01(17) . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.7(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.3(2) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.4(3) . . ?
C51 C50 H50 119.8 . . ?
C46 C51 H51 119.8 . . ?
C50 C51 C46 120.4(2) . . ?
C50 C51 H51 119.8 . . ?

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 S1 C5 C6 33.26(19) . . . . ?
Fe1 S1 C5 C10 -150.53(14) . . . . ?
Fe1 S2 C11 C12 52.29(19) . . . . ?
Fe1 S2 C11 C16 -136.01(16) . . . . ?
Fe1 P1 C17 C18 1.1(2) . . . . ?
Fe1 P1 C17 C22 -177.19(15) . . . . ?
Fe1 P1 C23 C24 74.88(18) . . . . ?
Fe1 P1 C23 C28 -101.23(19) . . . . ?
Fe1 P1 C29 Fe3 -39.21(18) . . . . ?
Fe1 P1 C29 C30 -135.70(16) . . . . ?
Fe1 P1 C29 C33 52.84(19) . . . . ?
Fe2 S1 C5 C6 110.13(16) . . . . ?
Fe2 S1 C5 C10 -73.65(16) . . . . ?
Fe2 S2 C11 C12 131.96(16) . . . . ?
Fe2 S2 C11 C16 -56.34(19) . . . . ?
Fe2 P2 C39 Fe3 -73.42(12) . . . . ?
Fe2 P2 C39 C35 15.16(19) . . . . ?
Fe2 P2 C39 C38 -164.07(15) . . . . ?
Fe2 P2 C40 C41 19.1(2) . . . . ?
Fe2 P2 C40 C45 -161.81(14) . . . . ?
Fe2 P2 C46 C47 -95.56(16) . . . . ?
Fe2 P2 C46 C51 80.29(16) . . . . ?
Fe3 C29 C30 C31 58.98(14) . . . . ?
Fe3 C29 C33 C32 -59.05(14) . . . . ?
Fe3 C30 C31 C32 59.50(15) . . . . ?
Fe3 C31 C32 C33 59.17(14) . . . . ?
Fe3 C32 C33 C29 58.77(13) . . . . ?
Fe3 C35 C36 C37 -58.23(15) . . . . ?
Fe3 C35 C39 P2 -119.90(15) . . . . ?
Fe3 C35 C39 C38 59.48(13) . . . . ?
Fe3 C36 C37 C38 -58.79(14) . . . . ?
Fe3 C37 C38 C39 -59.30(13) . . . . ?
Fe3 C38 C39 P2 119.23(17) . . . . ?
Fe3 C38 C39 C35 -60.11(13) . . . . ?
S1 C5 C6 C7 176.37(17) . . . . ?
S1 C5 C10 C9 -176.97(17) . . . . ?
S2 C11 C12 C13 172.1(2) . . . . ?
S2 C11 C16 C15 -172.02(19) . . . . ?
P1 C17 C18 C19 -178.97(17) . . . . ?
P1 C17 C22 C21 178.43(17) . . . . ?
P1 C23 C24 C25 -176.28(18) . . . . ?
P1 C23 C28 C27 176.0(2) . . . . ?
P1 C29 C30 Fe3 127.47(17) . . . . ?
P1 C29 C30 C31 -173.55(15) . . . . ?
P1 C29 C33 Fe3 -127.08(15) . . . . ?
P1 C29 C33 C32 173.87(14) . . . . ?
P2 C40 C41 C42 176.94(17) . . . . ?
P2 C40 C45 C44 -176.45(18) . . . . ?
P2 C46 C47 C48 175.79(16) . . . . ?
P2 C46 C51 C50 -175.60(16) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C5 C10 C9 -0.6(3) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C8 C9 C10 C5 0.8(3) . . . . ?
C10 C5 C6 C7 0.2(3) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C11 C16 C15 -0.3(3) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C16 C11 C12 C13 0.4(4) . . . . ?
C17 P1 C23 C24 -161.75(17) . . . . ?
C17 P1 C23 C28 22.1(2) . . . . ?
C17 P1 C29 Fe3 -165.92(15) . . . . ?
C17 P1 C29 C30 97.6(2) . . . . ?
C17 P1 C29 C33 -73.87(18) . . . . ?
C17 C18 C19 C20 0.8(4) . . . . ?
C18 C17 C22 C21 0.1(3) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 C17 0.3(4) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?
C23 P1 C17 C18 -120.95(18) . . . . ?
C23 P1 C17 C22 60.77(19) . . . . ?
C23 P1 C29 Fe3 88.04(16) . . . . ?
C23 P1 C29 C30 -8.4(2) . . . . ?
C23 P1 C29 C33 -179.91(17) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C23 C28 C27 -0.2(4) . . . . ?
C24 C25 C26 C27 -0.9(4) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C26 C27 C28 C23 -0.1(5) . . . . ?
C28 C23 C24 C25 -0.1(3) . . . . ?
C29 P1 C17 C18 134.29(18) . . . . ?
C29 P1 C17 C22 -43.99(19) . . . . ?
C29 P1 C23 C24 -59.63(19) . . . . ?
C29 P1 C23 C28 124.3(2) . . . . ?
C29 C30 C31 Fe3 -58.79(14) . . . . ?
C29 C30 C31 C32 0.7(2) . . . . ?
C30 C29 C33 Fe3 59.85(13) . . . . ?
C30 C29 C33 C32 0.8(2) . . . . ?
C30 C31 C32 Fe3 -59.37(14) . . . . ?
C30 C31 C32 C33 -0.2(2) . . . . ?
C31 C32 C33 Fe3 -59.14(15) . . . . ?
C31 C32 C33 C29 -0.4(2) . . . . ?
C33 C29 C30 Fe3 -59.91(13) . . . . ?
C33 C29 C30 C31 -0.9(2) . . . . ?
C35 C36 C37 Fe3 58.27(15) . . . . ?
C35 C36 C37 C38 -0.5(2) . . . . ?
C36 C35 C39 Fe3 -59.56(14) . . . . ?
C36 C35 C39 P2 -179.46(15) . . . . ?
C36 C35 C39 C38 -0.1(2) . . . . ?
C36 C37 C38 Fe3 59.77(14) . . . . ?
C36 C37 C38 C39 0.5(2) . . . . ?
C37 C38 C39 Fe3 59.87(14) . . . . ?
C37 C38 C39 P2 179.10(15) . . . . ?
C37 C38 C39 C35 -0.2(2) . . . . ?
C39 P2 C40 C41 -116.52(19) . . . . ?
C39 P2 C40 C45 62.58(19) . . . . ?
C39 P2 C46 C47 28.61(18) . . . . ?
C39 P2 C46 C51 -155.54(16) . . . . ?
C39 C35 C36 Fe3 58.60(13) . . . . ?
C39 C35 C36 C37 0.4(2) . . . . ?
C40 P2 C39 Fe3 65.48(13) . . . . ?
C40 P2 C39 C35 154.06(16) . . . . ?
C40 P2 C39 C38 -25.2(2) . . . . ?
C40 P2 C46 C47 134.40(17) . . . . ?
C40 P2 C46 C51 -49.75(18) . . . . ?
C40 C41 C42 C43 0.3(4) . . . . ?
C41 C40 C45 C44 2.7(3) . . . . ?
C41 C42 C43 C44 1.1(4) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
C43 C44 C45 C40 -1.3(4) . . . . ?
C45 C40 C41 C42 -2.2(3) . . . . ?
C46 P2 C39 Fe3 168.63(11) . . . . ?
C46 P2 C39 C35 -102.79(17) . . . . ?
C46 P2 C39 C38 77.98(19) . . . . ?
C46 P2 C40 C41 138.62(19) . . . . ?
C46 P2 C40 C45 -42.27(19) . . . . ?
C46 C47 C48 C49 -0.5(3) . . . . ?
C47 C46 C51 C50 0.4(3) . . . . ?
C47 C48 C49 C50 0.8(3) . . . . ?
C48 C49 C50 C51 -0.5(3) . . . . ?
C49 C50 C51 C46 -0.1(3) . . . . ?
C51 C46 C47 C48 -0.1(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 148 electrons were 
found in a volume of 652Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[C6H12] per Asymmetric Unit 
which account for 144 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.015 -0.515 0.015 651.9 147.6 '3 C6H12'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xstr0193
_database_code_depnum_ccdc_archive 'CCDC 2151143'
loop_
_audit_author_name
_audit_author_address
'Graeme Hogarth'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-06-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 Fe3 N2 O4 P2 S2, 1.5[C6H12]'
_chemical_formula_sum            'C50 H40 Fe3 N2 O4 P2 S2'
_chemical_formula_weight         1026.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   12.2873(6)
_cell_length_b                   12.6980(6)
_cell_length_c                   18.6853(9)
_cell_angle_alpha                79.137(4)
_cell_angle_beta                 74.698(4)
_cell_angle_gamma                83.481(4)
_cell_volume                     2755.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6857
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0150
_cell_measurement_theta_min      3.3390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.2165
_exptl_crystal_size_mid          0.1939
_exptl_crystal_size_min          0.1504
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18812
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.246
_diffrn_reflns_theta_min         3.029
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.2031
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -59.00   39.00   1.0000   46.0700
omega____ theta____ kappa____ phi______ frames
    -       12.2220  -57.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   54.00   1.0000   46.0700
omega____ theta____ kappa____ phi______ frames
    -       12.2220  -99.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega  -16.00   82.00   1.0000   46.0700
omega____ theta____ kappa____ phi______ frames
    -       12.2220   57.0000  120.0000 98
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          
're-solve of data collected and processed several years ago'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9542
_reflns_number_total             12487
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         12487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.039
_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)+(0.0544P)²+0.0048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          
'All non-hydrogen atoms refined anisotropically. All hydrogens were geometrically places and refined using a riding model. Residual electron density around Fe atoms (Fe-Q distances ) are likely to be the result of deficiencies in the absorption correction. Although disordered hexane could be observed, attempts to model this were unsuccessful so the Olex solvent mask was used to account for 1.5 hexane molecules per asymmetric unit.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Rotating group:
 N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C43(H43),
  C44(H44), C46(H46), C47(H47), C49(H49), C50(H50)
2.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.19236(3) 0.68627(3) 0.34914(2) 0.01731(10) Uani 1 1 d . . . . .
Fe2 Fe 0.39453(3) 0.65885(3) 0.26011(2) 0.01748(10) Uani 1 1 d . . . . .
Fe3 Fe 0.20100(4) 0.93177(3) 0.13421(2) 0.02100(11) Uani 1 1 d . . . . .
S1 S 0.23607(6) 0.58362(5) 0.25833(4) 0.01825(15) Uani 1 1 d . . . . .
S2 S 0.33676(6) 0.57974(5) 0.38247(4) 0.01879(15) Uani 1 1 d . . . . .
P1 P 0.05197(6) 0.77196(6) 0.29978(4) 0.01952(16) Uani 1 1 d . . . . .
P2 P 0.43207(6) 0.75611(6) 0.14290(4) 0.01965(16) Uani 1 1 d . . . . .
O1 O 0.0351(2) 0.61987(19) 0.49416(12) 0.0379(6) Uani 1 1 d . . . . .
O2 O 0.2544(2) 0.87338(16) 0.39464(11) 0.0298(5) Uani 1 1 d . . . . .
O3 O 0.57295(19) 0.48892(17) 0.22499(12) 0.0314(5) Uani 1 1 d . . . . .
O4 O 0.5125(2) 0.81828(17) 0.29992(11) 0.0330(5) Uani 1 1 d . . . . .
N1 N 0.2471(3) 0.10406(19) 0.34770(15) 0.0377(7) Uani 1 1 d . . . . .
H1A H 0.287819 0.064734 0.316465 0.045 Uiso 1 1 calc R U . . .
H1B H 0.204942 0.074567 0.389548 0.045 Uiso 1 1 calc R U . . .
N2 N 0.5380(3) 0.6954(2) 0.61338(17) 0.0509(9) Uani 1 1 d . . . . .
H2A H 0.606262 0.667374 0.606784 0.061 Uiso 1 1 d R U . . .
H2B H 0.538312 0.763944 0.609654 0.061 Uiso 1 1 d R U . . .
C1 C 0.0926(3) 0.6436(2) 0.43495(16) 0.0240(6) Uani 1 1 d . . . . .
C2 C 0.2295(2) 0.8014(2) 0.37476(15) 0.0215(6) Uani 1 1 d . . . . .
C3 C 0.5047(3) 0.5583(2) 0.23602(15) 0.0222(6) Uani 1 1 d . . . . .
C4 C 0.4663(3) 0.7565(2) 0.28427(15) 0.0223(6) Uani 1 1 d . . . . .
C5 C -0.0582(2) 0.6844(2) 0.30059(15) 0.0235(6) Uani 1 1 d . . . . .
C6 C -0.0590(3) 0.5783(2) 0.33590(18) 0.0311(7) Uani 1 1 d . . . . .
H6 H -0.002365 0.550260 0.360129 0.037 Uiso 1 1 calc R U . . .
C7 C -0.1413(3) 0.5131(3) 0.33611(19) 0.0381(8) Uani 1 1 d . . . . .
H7 H -0.140380 0.442305 0.360740 0.046 Uiso 1 1 calc R U . . .
C8 C -0.2255(3) 0.5531(3) 0.29967(18) 0.0364(8) Uani 1 1 d . . . . .
H8 H -0.280901 0.509222 0.299126 0.044 Uiso 1 1 calc R U . . .
C9 C -0.2264(3) 0.6580(3) 0.26436(18) 0.0372(8) Uani 1 1 d . . . . .
H9 H -0.282972 0.685196 0.239867 0.045 Uiso 1 1 calc R U . . .
C10 C -0.1445(3) 0.7238(3) 0.26468(17) 0.0316(7) Uani 1 1 d . . . . .
H10 H -0.146795 0.794984 0.240809 0.038 Uiso 1 1 calc R U . . .
C11 C -0.0287(3) 0.8729(2) 0.35416(15) 0.0257(7) Uani 1 1 d . . . . .
C12 C -0.1316(3) 0.8537(3) 0.40473(17) 0.0342(8) Uani 1 1 d . . . . .
H12 H -0.162918 0.788494 0.410126 0.041 Uiso 1 1 calc R U . . .
C13 C -0.1894(3) 0.9305(3) 0.44783(19) 0.0494(10) Uani 1 1 d . . . . .
H13 H -0.258542 0.916456 0.481830 0.059 Uiso 1 1 calc R U . . .
C14 C -0.1432(4) 1.0280(3) 0.4398(2) 0.0497(11) Uani 1 1 d . . . . .
H14 H -0.181848 1.079834 0.467958 0.060 Uiso 1 1 calc R U . . .
C15 C -0.0411(3) 1.0478(3) 0.39061(19) 0.0418(9) Uani 1 1 d . . . . .
H15 H -0.010673 1.113391 0.385665 0.050 Uiso 1 1 calc R U . . .
C16 C 0.0181(3) 0.9718(2) 0.34781(17) 0.0318(7) Uani 1 1 d . . . . .
H16 H 0.088202 0.985974 0.315072 0.038 Uiso 1 1 calc R U . . .
C17 C 0.0741(2) 0.8424(2) 0.20272(15) 0.0214(6) Uani 1 1 d . . . . .
C18 C 0.1275(2) 0.7931(2) 0.13840(15) 0.0234(6) Uani 1 1 d . . . . .
H18 H 0.162441 0.724091 0.139371 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1182(3) 0.8667(2) 0.07309(16) 0.0292(7) Uani 1 1 d . . . . .
H19 H 0.147071 0.855022 0.023746 0.035 Uiso 1 1 calc R U . . .
C20 C 0.0573(3) 0.9617(2) 0.09580(16) 0.0278(7) Uani 1 1 d . . . . .
H20 H 0.038849 1.022794 0.063906 0.033 Uiso 1 1 calc R U . . .
C21 C 0.0297(3) 0.9476(2) 0.17473(16) 0.0263(7) Uani 1 1 d . . . . .
H21 H -0.010435 0.997692 0.204012 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3661(2) 0.8920(2) 0.13159(14) 0.0200(6) Uani 1 1 d . . . . .
C23 C 0.3552(3) 0.9651(2) 0.06441(16) 0.0249(6) Uani 1 1 d . . . . .
H23 H 0.382361 0.951530 0.015406 0.030 Uiso 1 1 calc R U . . .
C24 C 0.2965(3) 1.0607(2) 0.08565(16) 0.0278(7) Uani 1 1 d . . . . .
H24 H 0.277506 1.120469 0.052925 0.033 Uiso 1 1 calc R U . . .
C25 C 0.2710(3) 1.0509(2) 0.16512(16) 0.0262(7) Uani 1 1 d . . . . .
H25 H 0.232823 1.102643 0.193561 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3144(3) 0.9474(2) 0.19325(16) 0.0224(6) Uani 1 1 d . . . . .
H26 H 0.309992 0.920101 0.243675 0.027 Uiso 1 1 calc R U . . .
C27 C 0.4192(3) 0.7030(2) 0.06037(15) 0.0249(6) Uani 1 1 d . . . . .
C28 C 0.4695(3) 0.7549(3) -0.01231(16) 0.0324(7) Uani 1 1 d . . . . .
H28 H 0.511113 0.814269 -0.018919 0.039 Uiso 1 1 calc R U . . .
C29 C 0.4564(3) 0.7164(3) -0.07453(18) 0.0439(9) Uani 1 1 d . . . . .
H29 H 0.488918 0.750982 -0.122741 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3959(3) 0.6279(3) -0.06545(19) 0.0465(10) Uani 1 1 d . . . . .
H30 H 0.386135 0.604173 -0.107365 0.056 Uiso 1 1 calc R U . . .
C31 C 0.3498(3) 0.5746(3) 0.00556(18) 0.0418(9) Uani 1 1 d . . . . .
H31 H 0.311827 0.512913 0.011669 0.050 Uiso 1 1 calc R U . . .
C32 C 0.3602(3) 0.6131(3) 0.06821(17) 0.0306(7) Uani 1 1 d . . . . .
H32 H 0.327053 0.577901 0.116118 0.037 Uiso 1 1 calc R U . . .
C33 C 0.5832(2) 0.7818(2) 0.11325(15) 0.0231(6) Uani 1 1 d . . . . .
C34 C 0.6230(3) 0.8749(3) 0.12268(17) 0.0327(7) Uani 1 1 d . . . . .
H34 H 0.571767 0.928992 0.141319 0.039 Uiso 1 1 calc R U . . .
C35 C 0.7382(3) 0.8887(3) 0.10472(18) 0.0400(9) Uani 1 1 d . . . . .
H35 H 0.763404 0.952445 0.110021 0.048 Uiso 1 1 calc R U . . .
C36 C 0.8158(3) 0.8072(3) 0.07879(19) 0.0472(10) Uani 1 1 d . . . . .
H36 H 0.892990 0.815359 0.068321 0.057 Uiso 1 1 calc R U . . .
C37 C 0.7777(3) 0.7140(3) 0.06867(18) 0.0423(9) Uani 1 1 d . . . . .
H37 H 0.829303 0.660053 0.050226 0.051 Uiso 1 1 calc R U . . .
C38 C 0.6629(3) 0.7009(3) 0.08595(17) 0.0343(8) Uani 1 1 d . . . . .
H38 H 0.638022 0.637626 0.079433 0.041 Uiso 1 1 calc R U . . .
C39 C 0.2464(2) 0.4415(2) 0.29089(14) 0.0181(6) Uani 1 1 d . . . . .
C40 C 0.1807(3) 0.3928(2) 0.35884(15) 0.0229(6) Uani 1 1 d . . . . .
H40 H 0.135515 0.435594 0.392039 0.028 Uiso 1 1 calc R U . . .
C41 C 0.1808(3) 0.2819(2) 0.37854(16) 0.0263(7) Uani 1 1 d . . . . .
H41 H 0.134855 0.251535 0.424137 0.032 Uiso 1 1 calc R U . . .
C42 C 0.2492(3) 0.2154(2) 0.33050(16) 0.0261(7) Uani 1 1 d . . . . .
C43 C 0.3171(3) 0.2643(2) 0.26285(16) 0.0292(7) Uani 1 1 d . . . . .
H43 H 0.364521 0.221714 0.230399 0.035 Uiso 1 1 calc R U . . .
C44 C 0.3151(3) 0.3755(2) 0.24307(15) 0.0245(6) Uani 1 1 d . . . . .
H44 H 0.360373 0.406192 0.197308 0.029 Uiso 1 1 calc R U . . .
C45 C 0.3965(3) 0.6291(2) 0.44638(15) 0.0202(6) Uani 1 1 d . . . . .
C46 C 0.3281(3) 0.6627(2) 0.51047(16) 0.0273(7) Uani 1 1 d . . . . .
H46 H 0.250110 0.670961 0.516833 0.033 Uiso 1 1 calc R U . . .
C47 C 0.3756(3) 0.6843(3) 0.56576(17) 0.0338(8) Uani 1 1 d . . . . .
H47 H 0.328819 0.706632 0.608876 0.041 Uiso 1 1 calc R U . . .
C48 C 0.4909(3) 0.6729(2) 0.55737(17) 0.0310(8) Uani 1 1 d . . . . .
C49 C 0.5596(3) 0.6427(2) 0.49124(17) 0.0312(7) Uani 1 1 d . . . . .
H49 H 0.637796 0.638645 0.483580 0.037 Uiso 1 1 calc R U . . .
C50 C 0.5133(3) 0.6187(2) 0.43686(16) 0.0267(7) Uani 1 1 d . . . . .
H50 H 0.560025 0.595725 0.393961 0.032 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 2.6268(6) . ?
Fe1 S1 2.2495(7) . ?
Fe1 S2 2.2553(7) . ?
Fe1 P1 2.2463(8) . ?
Fe1 C1 1.776(3) . ?
Fe1 C2 1.762(3) . ?
Fe2 S1 2.2744(8) . ?
Fe2 S2 2.2759(8) . ?
Fe2 P2 2.2608(8) . ?
Fe2 C3 1.780(3) . ?
Fe2 C4 1.786(3) . ?
Fe3 C17 2.039(3) . ?
Fe3 C18 2.048(3) . ?
Fe3 C19 2.044(3) . ?
Fe3 C20 2.047(3) . ?
Fe3 C21 2.040(3) . ?
Fe3 C22 2.024(3) . ?
Fe3 C23 2.035(3) . ?
Fe3 C24 2.048(3) . ?
Fe3 C25 2.061(3) . ?
Fe3 C26 2.039(3) . ?
S1 C39 1.794(3) . ?
S2 C45 1.791(3) . ?
P1 C5 1.842(3) . ?
P1 C11 1.824(3) . ?
P1 C17 1.829(3) . ?
P2 C22 1.820(3) . ?
P2 C27 1.844(3) . ?
P2 C33 1.841(3) . ?
O1 C1 1.150(3) . ?
O2 C2 1.148(3) . ?
O3 C3 1.154(3) . ?
O4 C4 1.139(3) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C42 1.392(4) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C48 1.408(4) . ?
C5 C6 1.384(4) . ?
C5 C10 1.398(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(4) . ?
C11 C16 1.412(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.362(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.429(4) . ?
C17 C21 1.441(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.413(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.420(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.405(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.441(4) . ?
C22 C26 1.430(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.408(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.419(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.420(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.404(4) . ?
C27 C32 1.386(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(4) . ?
C33 C38 1.407(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.389(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.386(4) . ?
C39 C44 1.392(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.397(4) . ?
C42 C43 1.394(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.390(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.379(4) . ?
C45 C50 1.393(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.394(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.377(5) . ?
C48 C49 1.393(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.382(4) . ?
C50 H50 0.9300 . ?

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
S1 Fe1 Fe2 54.95(2) . . ?
S1 Fe1 S2 79.92(3) . . ?
S2 Fe1 Fe2 54.94(2) . . ?
P1 Fe1 Fe2 119.24(2) . . ?
P1 Fe1 S1 89.29(3) . . ?
P1 Fe1 S2 169.14(3) . . ?
C1 Fe1 Fe2 148.43(9) . . ?
C1 Fe1 S1 119.53(10) . . ?
C1 Fe1 S2 94.11(9) . . ?
C1 Fe1 P1 90.12(9) . . ?
C2 Fe1 Fe2 91.89(10) . . ?
C2 Fe1 S1 143.15(10) . . ?
C2 Fe1 S2 94.27(9) . . ?
C2 Fe1 P1 95.13(9) . . ?
C2 Fe1 C1 97.07(13) . . ?
S1 Fe2 Fe1 54.06(2) . . ?
S1 Fe2 S2 78.96(3) . . ?
S2 Fe2 Fe1 54.20(2) . . ?
P2 Fe2 Fe1 118.22(2) . . ?
P2 Fe2 S1 99.18(3) . . ?
P2 Fe2 S2 171.75(3) . . ?
C3 Fe2 Fe1 141.98(10) . . ?
C3 Fe2 S1 103.68(9) . . ?
C3 Fe2 S2 94.57(9) . . ?
C3 Fe2 P2 93.68(9) . . ?
C3 Fe2 C4 102.49(13) . . ?
C4 Fe2 Fe1 99.98(10) . . ?
C4 Fe2 S1 152.88(10) . . ?
C4 Fe2 S2 92.03(9) . . ?
C4 Fe2 P2 86.06(9) . . ?
C17 Fe3 C18 40.93(11) . . ?
C17 Fe3 C19 68.78(11) . . ?
C17 Fe3 C20 68.83(11) . . ?
C17 Fe3 C21 41.36(11) . . ?
C17 Fe3 C24 160.25(12) . . ?
C17 Fe3 C25 124.84(12) . . ?
C18 Fe3 C25 161.85(11) . . ?
C19 Fe3 C18 40.39(11) . . ?
C19 Fe3 C20 40.61(12) . . ?
C19 Fe3 C24 120.57(12) . . ?
C19 Fe3 C25 156.65(12) . . ?
C20 Fe3 C18 68.14(12) . . ?
C20 Fe3 C24 106.08(12) . . ?
C20 Fe3 C25 121.73(12) . . ?
C21 Fe3 C18 68.46(12) . . ?
C21 Fe3 C19 68.13(12) . . ?
C21 Fe3 C20 40.19(11) . . ?
C21 Fe3 C24 122.65(12) . . ?
C21 Fe3 C25 108.32(13) . . ?
C22 Fe3 C17 122.72(11) . . ?
C22 Fe3 C18 107.38(11) . . ?
C22 Fe3 C19 122.19(12) . . ?
C22 Fe3 C20 158.18(12) . . ?
C22 Fe3 C21 160.05(11) . . ?
C22 Fe3 C23 41.59(11) . . ?
C22 Fe3 C24 69.11(12) . . ?
C22 Fe3 C25 69.20(11) . . ?
C22 Fe3 C26 41.20(11) . . ?
C23 Fe3 C17 158.72(12) . . ?
C23 Fe3 C18 121.75(12) . . ?
C23 Fe3 C19 105.67(12) . . ?
C23 Fe3 C20 121.13(12) . . ?
C23 Fe3 C21 157.45(11) . . ?
C23 Fe3 C24 40.34(12) . . ?
C23 Fe3 C25 68.29(12) . . ?
C23 Fe3 C26 68.69(12) . . ?
C24 Fe3 C18 156.63(12) . . ?
C24 Fe3 C25 40.40(11) . . ?
C26 Fe3 C17 109.27(11) . . ?
C26 Fe3 C18 125.40(11) . . ?
C26 Fe3 C19 160.37(12) . . ?
C26 Fe3 C20 158.48(12) . . ?
C26 Fe3 C21 124.19(12) . . ?
C26 Fe3 C24 68.07(11) . . ?
C26 Fe3 C25 40.51(11) . . ?
Fe1 S1 Fe2 70.99(2) . . ?
C39 S1 Fe1 115.18(9) . . ?
C39 S1 Fe2 110.54(9) . . ?
Fe1 S2 Fe2 70.86(2) . . ?
C45 S2 Fe1 114.28(9) . . ?
C45 S2 Fe2 114.79(10) . . ?
C5 P1 Fe1 113.96(9) . . ?
C11 P1 Fe1 112.33(9) . . ?
C11 P1 C5 102.32(14) . . ?
C11 P1 C17 102.91(13) . . ?
C17 P1 Fe1 123.50(10) . . ?
C17 P1 C5 99.06(13) . . ?
C22 P2 Fe2 117.15(9) . . ?
C22 P2 C27 104.04(12) . . ?
C22 P2 C33 101.52(14) . . ?
C27 P2 Fe2 122.46(10) . . ?
C33 P2 Fe2 108.87(9) . . ?
C33 P2 C27 99.55(13) . . ?
H1A N1 H1B 120.0 . . ?
C42 N1 H1A 120.0 . . ?
C42 N1 H1B 120.0 . . ?
H2A N2 H2B 109.5 . . ?
C48 N2 H2A 109.0 . . ?
C48 N2 H2B 109.0 . . ?
O1 C1 Fe1 172.9(3) . . ?
O2 C2 Fe1 176.7(2) . . ?
O3 C3 Fe2 175.4(3) . . ?
O4 C4 Fe2 179.5(3) . . ?
C6 C5 P1 122.0(2) . . ?
C6 C5 C10 117.6(3) . . ?
C10 C5 P1 120.4(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.5(3) . . ?
C9 C10 H10 119.7 . . ?
C12 C11 P1 122.2(3) . . ?
C12 C11 C16 118.5(3) . . ?
C16 C11 P1 119.3(2) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.1(4) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.7(3) . . ?
C15 C16 H16 120.1 . . ?
P1 C17 Fe3 132.33(15) . . ?
C18 C17 Fe3 69.87(17) . . ?
C18 C17 P1 123.8(2) . . ?
C18 C17 C21 106.5(2) . . ?
C21 C17 Fe3 69.37(17) . . ?
C21 C17 P1 129.0(2) . . ?
Fe3 C18 H18 127.0 . . ?
C17 C18 Fe3 69.20(16) . . ?
C17 C18 H18 125.7 . . ?
C19 C18 Fe3 69.66(17) . . ?
C19 C18 C17 108.5(3) . . ?
C19 C18 H18 125.7 . . ?
Fe3 C19 H19 125.9 . . ?
C18 C19 Fe3 69.95(16) . . ?
C18 C19 H19 125.9 . . ?
C18 C19 C20 108.2(3) . . ?
C20 C19 Fe3 69.80(16) . . ?
C20 C19 H19 125.9 . . ?
Fe3 C20 H20 126.4 . . ?
C19 C20 Fe3 69.59(16) . . ?
C19 C20 H20 125.9 . . ?
C21 C20 Fe3 69.65(16) . . ?
C21 C20 C19 108.2(2) . . ?
C21 C20 H20 125.9 . . ?
Fe3 C21 H21 126.4 . . ?
C17 C21 Fe3 69.28(17) . . ?
C17 C21 H21 125.7 . . ?
C20 C21 Fe3 70.16(17) . . ?
C20 C21 C17 108.5(3) . . ?
C20 C21 H21 125.7 . . ?
P2 C22 Fe3 125.87(15) . . ?
C23 C22 Fe3 69.59(16) . . ?
C23 C22 P2 130.2(2) . . ?
C26 C22 Fe3 69.94(16) . . ?
C26 C22 P2 123.38(19) . . ?
C26 C22 C23 106.4(2) . . ?
Fe3 C23 H23 126.6 . . ?
C22 C23 Fe3 68.82(17) . . ?
C22 C23 H23 125.8 . . ?
C24 C23 Fe3 70.32(18) . . ?
C24 C23 C22 108.3(2) . . ?
C24 C23 H23 125.8 . . ?
Fe3 C24 H24 126.4 . . ?
C23 C24 Fe3 69.34(17) . . ?
C23 C24 H24 125.6 . . ?
C23 C24 C25 108.9(2) . . ?
C25 C24 Fe3 70.29(17) . . ?
C25 C24 H24 125.6 . . ?
Fe3 C25 H25 127.0 . . ?
C24 C25 Fe3 69.31(16) . . ?
C24 C25 H25 126.3 . . ?
C24 C25 C26 107.4(3) . . ?
C26 C25 Fe3 68.91(16) . . ?
C26 C25 H25 126.3 . . ?
Fe3 C26 H26 126.7 . . ?
C22 C26 Fe3 68.86(15) . . ?
C22 C26 H26 125.5 . . ?
C25 C26 Fe3 70.57(16) . . ?
C25 C26 C22 109.0(2) . . ?
C25 C26 H26 125.5 . . ?
C28 C27 P2 119.6(2) . . ?
C32 C27 P2 121.5(2) . . ?
C32 C27 C28 118.8(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 121.0(3) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 P2 122.3(2) . . ?
C34 C33 C38 118.1(3) . . ?
C38 C33 P2 119.3(2) . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(4) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 120.9(3) . . ?
C37 C38 H38 119.5 . . ?
C40 C39 S1 122.9(2) . . ?
C40 C39 C44 117.9(2) . . ?
C44 C39 S1 118.8(2) . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.6(3) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
N1 C42 C41 121.5(3) . . ?
N1 C42 C43 120.6(3) . . ?
C43 C42 C41 117.8(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.4 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.8(3) . . ?
C43 C44 H44 119.6 . . ?
C46 C45 S2 120.7(2) . . ?
C46 C45 C50 119.4(3) . . ?
C50 C45 S2 119.2(2) . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.9(3) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 N2 120.4(3) . . ?
C47 C48 C49 118.6(3) . . ?
C49 C48 N2 121.0(3) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 120.9(3) . . ?
C50 C49 H49 119.5 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 119.9(3) . . ?
C49 C50 H50 120.0 . . ?

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 S1 C39 C40 32.6(3) . . . . ?
Fe1 S1 C39 C44 -153.72(19) . . . . ?
Fe1 S2 C45 C46 49.2(2) . . . . ?
Fe1 S2 C45 C50 -140.1(2) . . . . ?
Fe1 P1 C5 C6 6.5(3) . . . . ?
Fe1 P1 C5 C10 -173.3(2) . . . . ?
Fe1 P1 C11 C12 -100.0(2) . . . . ?
Fe1 P1 C11 C16 76.3(2) . . . . ?
Fe1 P1 C17 Fe3 -36.7(2) . . . . ?
Fe1 P1 C17 C18 56.2(3) . . . . ?
Fe1 P1 C17 C21 -133.9(2) . . . . ?
Fe2 S1 C39 C40 110.6(2) . . . . ?
Fe2 S1 C39 C44 -75.7(2) . . . . ?
Fe2 S2 C45 C46 128.4(2) . . . . ?
Fe2 S2 C45 C50 -61.0(2) . . . . ?
Fe2 P2 C22 Fe3 -73.82(16) . . . . ?
Fe2 P2 C22 C23 -166.6(2) . . . . ?
Fe2 P2 C22 C26 14.4(3) . . . . ?
Fe2 P2 C27 C28 -164.2(2) . . . . ?
Fe2 P2 C27 C32 16.2(3) . . . . ?
Fe2 P2 C33 C34 -94.1(2) . . . . ?
Fe2 P2 C33 C38 80.3(2) . . . . ?
Fe3 C17 C18 C19 -58.7(2) . . . . ?
Fe3 C17 C21 C20 59.4(2) . . . . ?
Fe3 C18 C19 C20 -59.5(2) . . . . ?
Fe3 C19 C20 C21 -59.1(2) . . . . ?
Fe3 C20 C21 C17 -58.8(2) . . . . ?
Fe3 C22 C23 C24 59.4(2) . . . . ?
Fe3 C22 C26 C25 -59.3(2) . . . . ?
Fe3 C23 C24 C25 59.4(2) . . . . ?
Fe3 C24 C25 C26 58.6(2) . . . . ?
Fe3 C25 C26 C22 58.3(2) . . . . ?
S1 C39 C40 C41 172.3(2) . . . . ?
S1 C39 C44 C43 -173.6(2) . . . . ?
S2 C45 C46 C47 169.5(2) . . . . ?
S2 C45 C50 C49 -171.2(2) . . . . ?
P1 C5 C6 C7 -179.8(3) . . . . ?
P1 C5 C10 C9 179.2(3) . . . . ?
P1 C11 C12 C13 177.4(2) . . . . ?
P1 C11 C16 C15 -178.1(2) . . . . ?
P1 C17 C18 Fe3 -128.2(2) . . . . ?
P1 C17 C18 C19 173.1(2) . . . . ?
P1 C17 C21 Fe3 128.4(2) . . . . ?
P1 C17 C21 C20 -172.2(2) . . . . ?
P2 C22 C23 Fe3 120.3(3) . . . . ?
P2 C22 C23 C24 179.7(2) . . . . ?
P2 C22 C26 Fe3 -120.4(2) . . . . ?
P2 C22 C26 C25 -179.7(2) . . . . ?
P2 C27 C28 C29 -177.9(3) . . . . ?
P2 C27 C32 C31 179.1(3) . . . . ?
P2 C33 C34 C35 175.4(2) . . . . ?
P2 C33 C38 C37 -174.9(2) . . . . ?
N1 C42 C43 C44 176.3(3) . . . . ?
N2 C48 C49 C50 178.8(3) . . . . ?
C5 P1 C11 C12 22.6(3) . . . . ?
C5 P1 C11 C16 -161.1(2) . . . . ?
C5 P1 C17 Fe3 -163.49(19) . . . . ?
C5 P1 C17 C18 -70.6(3) . . . . ?
C5 P1 C17 C21 99.3(3) . . . . ?
C5 C6 C7 C8 0.7(5) . . . . ?
C6 C5 C10 C9 -0.6(5) . . . . ?
C6 C7 C8 C9 -0.7(5) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 C5 0.6(5) . . . . ?
C10 C5 C6 C7 0.0(5) . . . . ?
C11 P1 C5 C6 -115.0(3) . . . . ?
C11 P1 C5 C10 65.2(3) . . . . ?
C11 P1 C17 Fe3 91.6(2) . . . . ?
C11 P1 C17 C18 -175.6(2) . . . . ?
C11 P1 C17 C21 -5.6(3) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C11 C16 C15 -1.6(4) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C15 C16 C11 1.1(5) . . . . ?
C16 C11 C12 C13 1.0(4) . . . . ?
C17 P1 C5 C6 139.5(3) . . . . ?
C17 P1 C5 C10 -40.2(3) . . . . ?
C17 P1 C11 C12 125.0(2) . . . . ?
C17 P1 C11 C16 -58.7(2) . . . . ?
C17 C18 C19 Fe3 58.4(2) . . . . ?
C17 C18 C19 C20 -1.1(3) . . . . ?
C18 C17 C21 Fe3 -60.3(2) . . . . ?
C18 C17 C21 C20 -0.9(3) . . . . ?
C18 C19 C20 Fe3 59.6(2) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C19 C20 C21 Fe3 59.1(2) . . . . ?
C19 C20 C21 C17 0.3(3) . . . . ?
C21 C17 C18 Fe3 60.0(2) . . . . ?
C21 C17 C18 C19 1.3(3) . . . . ?
C22 P2 C27 C28 60.0(3) . . . . ?
C22 P2 C27 C32 -119.6(3) . . . . ?
C22 P2 C33 C34 30.1(3) . . . . ?
C22 P2 C33 C38 -155.5(2) . . . . ?
C22 C23 C24 Fe3 -58.5(2) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C22 C26 Fe3 60.39(19) . . . . ?
C23 C22 C26 C25 1.1(3) . . . . ?
C23 C24 C25 Fe3 -58.8(2) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 Fe3 -58.8(2) . . . . ?
C24 C25 C26 C22 -0.6(3) . . . . ?
C26 C22 C23 Fe3 -60.6(2) . . . . ?
C26 C22 C23 C24 -1.2(3) . . . . ?
C27 P2 C22 Fe3 64.75(19) . . . . ?
C27 P2 C22 C23 -28.0(3) . . . . ?
C27 P2 C22 C26 153.0(2) . . . . ?
C27 P2 C33 C34 136.6(2) . . . . ?
C27 P2 C33 C38 -49.0(2) . . . . ?
C27 C28 C29 C30 -0.6(5) . . . . ?
C28 C27 C32 C31 -0.4(5) . . . . ?
C28 C29 C30 C31 -1.6(6) . . . . ?
C29 C30 C31 C32 2.9(6) . . . . ?
C30 C31 C32 C27 -1.8(5) . . . . ?
C32 C27 C28 C29 1.6(5) . . . . ?
C33 P2 C22 Fe3 167.79(16) . . . . ?
C33 P2 C22 C23 75.0(3) . . . . ?
C33 P2 C22 C26 -104.0(3) . . . . ?
C33 P2 C27 C28 -44.5(3) . . . . ?
C33 P2 C27 C32 135.9(3) . . . . ?
C33 C34 C35 C36 -1.8(5) . . . . ?
C34 C33 C38 C37 -0.3(4) . . . . ?
C34 C35 C36 C37 2.1(5) . . . . ?
C35 C36 C37 C38 -1.5(5) . . . . ?
C36 C37 C38 C33 0.6(5) . . . . ?
C38 C33 C34 C35 0.9(4) . . . . ?
C39 C40 C41 C42 1.1(5) . . . . ?
C40 C39 C44 C43 0.4(4) . . . . ?
C40 C41 C42 N1 -177.2(3) . . . . ?
C40 C41 C42 C43 0.3(4) . . . . ?
C41 C42 C43 C44 -1.3(5) . . . . ?
C42 C43 C44 C39 0.9(5) . . . . ?
C44 C39 C40 C41 -1.5(4) . . . . ?
C45 C46 C47 C48 0.2(5) . . . . ?
C46 C45 C50 C49 -0.4(4) . . . . ?
C46 C47 C48 N2 179.7(3) . . . . ?
C46 C47 C48 C49 2.1(5) . . . . ?
C47 C48 C49 C50 -3.6(5) . . . . ?
C48 C49 C50 C45 2.8(4) . . . . ?
C50 C45 C46 C47 -1.1(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 149 electrons were 
found in a volume of 758Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[C6H12] per Asymmetric Unit 
which account for 144 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.213 -0.713 0.213 757.9 149.3 '3 C6H12'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
