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

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

data_Cp1Fe
_database_code_depnum_ccdc_archive 'CCDC 2313059'
loop_
_audit_author_name
_audit_author_address
'huang Yingying'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-12-09 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
_audit_creation_date             2023-12-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H82 Fe3 N14 P4, 2(C F3 O3 S)'
_chemical_formula_sum            'C92 H82 F6 Fe3 N14 O6 P4 S2'
_chemical_formula_weight         1949.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O P F Ru  Cl Fe'
_chemical_oxdiff_usercomment     'C H N O P F Ru  Cl Fe'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8808(3)
_cell_length_b                   20.5335(5)
_cell_length_c                   17.2688(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.894(2)
_cell_angle_gamma                90
_cell_volume                     4524.11(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.0840
_cell_measurement_theta_min      2.9060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.237
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33051
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         54.821
_diffrn_reflns_theta_min         2.923
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  48.00   0.50    0.24    --   73.33-125.00 -60.00   54
  2  ω     85.00 110.00   0.50    0.24    --   73.33-125.00 -60.00   50
  3  ω     32.00  78.00   0.50    0.24    --   73.33 -66.00 -38.00   92
  4  ω     78.00 126.00   0.50    0.24    --   73.33  66.00  96.00   96
  5  ω     79.00 146.00   0.50    0.24    --   73.33 125.00 -60.00  134
  6  ω    -24.00  71.00   0.50    0.06    --   -0.78  77.00 -90.00  190
  7  ω     35.00  61.00   0.50    0.06    --   -0.78  38.00-150.00   52
  8  ω    -71.00  -2.00   0.50    0.24    --  -74.89  38.00  90.00  138
  9  ω    -71.00 -18.00   0.50    0.24    --  -74.89  38.00  60.00  106
 10  ω    -28.00  -3.00   0.50    0.24    --  -74.89  66.00  96.00   50
 11  ω    -72.00 -35.00   0.50    0.24    --  -74.89  66.00  96.00   74
 12  ω      1.00  27.00   0.50    0.06    --   -0.78  66.00  96.00   52
 13  ω    -70.00 -20.00   0.50    0.24    --  -74.89  38.00-180.00  100
 14  ω    -68.00 -43.00   0.50    0.06    --   -0.78 -66.00 -38.00   50
 15  ω    -28.00   7.00   0.50    0.06    --   -0.78 -66.00 -38.00   70
 16  ω   -102.00 -75.00   0.50    0.24    --  -74.89 -66.00 -38.00   54
 17  ω   -129.00 -95.00   0.50    0.24    --  -74.89-125.00  90.00   68
 18  ω   -148.00 -89.00   0.50    0.24    --  -74.89 -99.00  90.00  118
 19  ω   -144.00 -87.00   0.50    0.24    --  -74.89-125.00  60.00  114
 20  ω   -148.00-103.00   0.50    0.24    --  -74.89 -99.00-180.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0378583000
_diffrn_orient_matrix_UB_12      -0.0439816000
_diffrn_orient_matrix_UB_13      0.0537634000
_diffrn_orient_matrix_UB_21      0.0631777000
_diffrn_orient_matrix_UB_22      -0.0233898000
_diffrn_orient_matrix_UB_23      -0.0488797000
_diffrn_orient_matrix_UB_31      0.0747902000
_diffrn_orient_matrix_UB_32      0.0420904000
_diffrn_orient_matrix_UB_33      0.0291585000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5773
_reflns_number_total             8573
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         8573
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0869
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1221P)²+3.4530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2251
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H6A-H5
 1.92 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C26(H26A,H26B)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C19(H19), C43(H43), C2(H2), C42(H42), C44(H44), C39(H39), C13(H13),
 C12(H12), C10(H10), C18(H18), C21(H21), C41(H41), C5(H5), C22(H22), C33(H33),
 C35(H35), C23(H23), C31(H31), C3(H3), C36(H36), C37(H37), C29(H29), C32(H32),
 C17(H17), C25(H25), C11(H11), C16(H16), C38(H38), C24(H24), C30(H30), C4(H4)
4.c X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
4.d Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C)
;
_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 0.500000 0.500000 0.500000 0.0377(3) Uani 1 2 d S . P . .
Fe2 Fe 0.71476(5) 0.32983(4) 0.38229(4) 0.0426(2) Uani 1 1 d . . . . .
P1 P 0.56842(10) 0.30079(7) 0.31259(7) 0.0444(3) Uani 1 1 d . . . . .
P2 P 0.66451(10) 0.26704(7) 0.47291(7) 0.0423(3) Uani 1 1 d . . . . .
S1 S 0.73455(14) 0.84049(10) 0.51405(12) 0.0763(5) Uani 1 1 d . . . . .
N3 N 0.6298(3) 0.5377(2) 0.5696(2) 0.0460(10) Uani 1 1 d . . . . .
N1 N 0.5958(3) 0.4369(2) 0.4526(2) 0.0489(11) Uani 1 1 d . . . . .
N4 N 0.6860(3) 0.5231(2) 0.6395(2) 0.0546(12) Uani 1 1 d . . . . .
N5 N 0.7603(3) 0.6051(2) 0.5869(2) 0.0474(10) Uani 1 1 d . U . . .
N2 N 0.5480(3) 0.5742(2) 0.4289(2) 0.0471(10) Uani 1 1 d . . . . .
C7 C 0.6763(4) 0.5861(3) 0.5372(3) 0.0433(12) Uani 1 1 d . . . . .
N7 N 0.9164(4) 0.6107(3) 0.7258(3) 0.0654(14) Uani 1 1 d . . . . .
N6 N 0.8349(3) 0.6535(3) 0.5740(3) 0.0688(15) Uani 1 1 d . . . . .
H6A H 0.828682 0.674235 0.530332 0.083 Uiso 1 1 calc DR U . . .
H6B H 0.886273 0.662060 0.609854 0.083 Uiso 1 1 calc R U . . .
C1 C 0.6434(4) 0.3970(3) 0.4261(3) 0.0436(12) Uani 1 1 d . . . . .
C8 C 0.7650(4) 0.5642(3) 0.6500(3) 0.0496(13) Uani 1 1 d . U . . .
C14 C 0.4943(4) 0.3623(3) 0.2511(3) 0.0514(13) Uani 1 1 d . . . . .
C6 C 0.6339(4) 0.6097(3) 0.4595(3) 0.0469(13) Uani 1 1 d . . . . .
C9 C 0.8464(4) 0.5630(3) 0.7193(3) 0.0527(14) Uani 1 1 d . . . . .
C34 C 0.6880(4) 0.1798(3) 0.4704(3) 0.0517(14) Uani 1 1 d . . . . .
O2 O 0.7321(4) 0.7839(3) 0.5598(3) 0.1015(17) Uani 1 1 d . . . . .
C27 C 0.5213(4) 0.2748(3) 0.4624(3) 0.0499(13) Uani 1 1 d . . . . .
H27A H 0.492518 0.240341 0.491494 0.060 Uiso 1 1 calc R U . . .
H27B H 0.502653 0.316215 0.483635 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5346(5) 0.4241(3) 0.2437(3) 0.0614(15) Uani 1 1 d . . . . .
H15 H 0.598673 0.435702 0.271874 0.074 Uiso 1 1 calc R U . . .
C28 C 0.7021(4) 0.2861(3) 0.5763(3) 0.0513(14) Uani 1 1 d . . . . .
F3 F 0.9327(4) 0.8184(3) 0.5173(4) 0.146(2) Uani 1 1 d . . . . .
C19 C 0.3974(5) 0.3471(3) 0.2104(4) 0.0618(16) Uani 1 1 d . . . . .
H19 H 0.368339 0.306261 0.216388 0.074 Uiso 1 1 calc R U . . .
C20 C 0.5749(4) 0.2342(3) 0.2433(3) 0.0476(13) Uani 1 1 d . . . . .
C43 C 0.7910(5) 0.3297(4) 0.2835(4) 0.0671(18) Uani 1 1 d . . . . .
H43 H 0.758363 0.322952 0.232702 0.081 Uiso 1 1 calc R U . . .
C2 C 0.5027(5) 0.5894(3) 0.3577(3) 0.0631(16) Uani 1 1 d . . . . .
H2 H 0.444188 0.565727 0.336157 0.076 Uiso 1 1 calc R U . . .
O3 O 0.6795(5) 0.8928(3) 0.5390(5) 0.133(2) Uani 1 1 d . . . . .
C42 C 0.8337(4) 0.2811(3) 0.3361(4) 0.0624(16) Uani 1 1 d . . . . .
H42 H 0.833511 0.236488 0.327025 0.075 Uiso 1 1 calc R U . . .
F2 F 0.8922(5) 0.9158(3) 0.4971(5) 0.175(3) Uani 1 1 d . . . . .
C44 C 0.8061(5) 0.3897(4) 0.3210(4) 0.0737(19) Uani 1 1 d . . . . .
H44 H 0.783557 0.429694 0.299823 0.088 Uiso 1 1 calc R U . . .
C39 C 0.7876(5) 0.1573(3) 0.4591(4) 0.0667(17) Uani 1 1 d . . . . .
H39 H 0.841661 0.186852 0.456529 0.080 Uiso 1 1 calc R U . . .
C26 C 0.4749(4) 0.2704(3) 0.3766(3) 0.0539(14) Uani 1 1 d . . . . .
H26A H 0.411029 0.295951 0.367790 0.065 Uiso 1 1 calc R U . . .
H26B H 0.457180 0.225505 0.363436 0.065 Uiso 1 1 calc R U . . .
C13 C 0.9884(5) 0.6098(4) 0.7901(4) 0.0689(18) Uani 1 1 d . . . . .
H13 H 1.038109 0.642917 0.796558 0.083 Uiso 1 1 calc R U . . .
C12 C 0.9921(5) 0.5633(4) 0.8459(4) 0.077(2) Uani 1 1 d . . . . .
H12 H 1.043599 0.564752 0.889318 0.092 Uiso 1 1 calc R U . . .
C40 C 0.8607(5) 0.3798(4) 0.3957(4) 0.0695(18) Uani 1 1 d . . . . .
C10 C 0.8452(5) 0.5145(3) 0.7733(4) 0.0661(17) Uani 1 1 d . . . . .
H10 H 0.794306 0.482041 0.766167 0.079 Uiso 1 1 calc R U . . .
C18 C 0.3435(6) 0.3919(4) 0.1612(4) 0.076(2) Uani 1 1 d . . . . .
H18 H 0.278826 0.381086 0.133428 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5687(4) 0.2442(3) 0.1636(3) 0.0576(15) Uani 1 1 d . . . . .
H21 H 0.559953 0.286283 0.143822 0.069 Uiso 1 1 calc R U . . .
C41 C 0.8767(4) 0.3132(4) 0.4050(4) 0.0659(17) Uani 1 1 d . . . . .
H41 H 0.910600 0.293019 0.449670 0.079 Uiso 1 1 calc R U . . .
C5 C 0.6683(4) 0.6603(3) 0.4178(3) 0.0634(16) Uani 1 1 d . . . . .
H5 H 0.725068 0.685029 0.440224 0.076 Uiso 1 1 calc DR U . . .
C22 C 0.5754(5) 0.1927(4) 0.1130(4) 0.0719(19) Uani 1 1 d . . . . .
H22 H 0.571024 0.200530 0.059574 0.086 Uiso 1 1 calc R U . . .
C33 C 0.6601(5) 0.2522(3) 0.6343(4) 0.0686(17) Uani 1 1 d . . . . .
H33 H 0.613015 0.218421 0.620728 0.082 Uiso 1 1 calc R U . . .
C35 C 0.6112(5) 0.1334(3) 0.4769(3) 0.0605(15) Uani 1 1 d . . . . .
H35 H 0.544744 0.146604 0.485683 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5884(6) 0.1305(4) 0.1405(5) 0.082(2) Uani 1 1 d . . . . .
H23 H 0.592752 0.095945 0.106171 0.098 Uiso 1 1 calc R U . . .
C31 C 0.7561(6) 0.3181(4) 0.7323(4) 0.080(2) Uani 1 1 d . . . . .
H31 H 0.774012 0.329174 0.784675 0.096 Uiso 1 1 calc R U . . .
F1 F 0.8969(5) 0.8783(4) 0.6075(4) 0.172(3) Uani 1 1 d . . . . .
C3 C 0.5386(5) 0.6391(4) 0.3138(4) 0.076(2) Uani 1 1 d . . . . .
H3 H 0.506154 0.647804 0.263422 0.091 Uiso 1 1 calc R U . . .
C36 C 0.6322(7) 0.0679(3) 0.4704(4) 0.077(2) Uani 1 1 d . . . . .
H36 H 0.580208 0.037478 0.475669 0.093 Uiso 1 1 calc R U . . .
C37 C 0.7283(8) 0.0473(4) 0.4563(4) 0.087(2) Uani 1 1 d . . . . .
H37 H 0.740799 0.003180 0.449769 0.105 Uiso 1 1 calc R U . . .
C29 C 0.7713(5) 0.3357(3) 0.5983(4) 0.0657(17) Uani 1 1 d . . . . .
H29 H 0.800398 0.358878 0.560328 0.079 Uiso 1 1 calc R U . . .
C32 C 0.6880(6) 0.2686(4) 0.7124(4) 0.083(2) Uani 1 1 d . . . . .
H32 H 0.660067 0.245528 0.751088 0.099 Uiso 1 1 calc R U . . .
C17 C 0.3848(6) 0.4522(4) 0.1530(4) 0.078(2) Uani 1 1 d . . . . .
H17 H 0.348546 0.482413 0.119368 0.094 Uiso 1 1 calc R U . . .
C25 C 0.5894(6) 0.1711(3) 0.2701(4) 0.0713(18) Uani 1 1 d . . . . .
H25 H 0.595742 0.162926 0.323559 0.086 Uiso 1 1 calc R U . . .
C11 C 0.9197(6) 0.5141(4) 0.8382(4) 0.079(2) Uani 1 1 d . . . . .
H11 H 0.921004 0.481444 0.875675 0.095 Uiso 1 1 calc R U . . .
C16 C 0.4793(6) 0.4682(4) 0.1943(4) 0.0775(19) Uani 1 1 d . . . . .
H16 H 0.506738 0.509600 0.188942 0.093 Uiso 1 1 calc R U . . .
C38 C 0.8059(7) 0.0914(4) 0.4518(5) 0.090(2) Uani 1 1 d . . . . .
H38 H 0.872031 0.077080 0.443613 0.108 Uiso 1 1 calc R U . . .
O1 O 0.7203(6) 0.8295(4) 0.4321(4) 0.146(3) Uani 1 1 d . . . . .
C24 C 0.5947(7) 0.1196(4) 0.2188(5) 0.089(2) Uani 1 1 d . . . . .
H24 H 0.602724 0.077342 0.238083 0.107 Uiso 1 1 calc R U . . .
C30 C 0.7984(6) 0.3517(4) 0.6762(4) 0.080(2) Uani 1 1 d . . . . .
H30 H 0.845505 0.385379 0.690352 0.096 Uiso 1 1 calc R U . . .
C4 C 0.6225(6) 0.6749(4) 0.3463(4) 0.081(2) Uani 1 1 d . . . . .
H4 H 0.647459 0.709056 0.318696 0.097 Uiso 1 1 calc R U . . .
C46 C 0.8701(6) 0.8655(5) 0.5346(6) 0.092(2) Uani 1 1 d . . . . .
C45 C 0.8970(7) 0.4361(4) 0.4498(6) 0.115(3) Uani 1 1 d . . . . .
H45A H 0.951209 0.459734 0.429027 0.172 Uiso 1 1 calc R U . . .
H45B H 0.923732 0.419445 0.500604 0.172 Uiso 1 1 calc R U . . .
H45C H 0.838962 0.464583 0.454001 0.172 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 N3 2.071(4) . ?
Fe1 N3 2.071(4) 3_666 ?
Fe1 N1 2.037(5) 3_666 ?
Fe1 N1 2.037(5) . ?
Fe1 N2 2.102(4) . ?
Fe1 N2 2.102(4) 3_666 ?
Fe2 P1 2.1758(14) . ?
Fe2 P2 2.1928(15) . ?
Fe2 C1 1.874(6) . ?
Fe2 C43 2.081(6) . ?
Fe2 C42 2.078(6) . ?
Fe2 C44 2.087(6) . ?
Fe2 C40 2.126(6) . ?
Fe2 C41 2.097(6) . ?
P1 C14 1.832(6) . ?
P1 C20 1.827(5) . ?
P1 C26 1.851(5) . ?
P2 C34 1.819(6) . ?
P2 C27 1.836(5) . ?
P2 C28 1.826(5) . ?
S1 O2 1.409(5) . ?
S1 O3 1.387(6) . ?
S1 O1 1.421(7) . ?
S1 C46 1.808(8) . ?
N3 N4 1.353(5) . ?
N3 C7 1.323(6) . ?
N1 C1 1.154(7) . ?
N4 C8 1.316(7) . ?
N5 C7 1.343(6) . ?
N5 N6 1.421(6) . ?
N5 C8 1.370(7) . ?
N2 C6 1.368(7) . ?
N2 C2 1.324(6) . ?
C7 C6 1.461(7) . ?
N7 C9 1.327(7) . ?
N7 C13 1.345(7) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
C8 C9 1.480(7) . ?
C14 C15 1.383(8) . ?
C14 C19 1.382(8) . ?
C6 C5 1.372(8) . ?
C9 C10 1.366(8) . ?
C34 C39 1.402(8) . ?
C34 C35 1.389(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.521(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(8) . ?
C28 C33 1.389(8) . ?
C28 C29 1.373(8) . ?
F3 C46 1.319(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.374(8) . ?
C20 C21 1.382(7) . ?
C20 C25 1.380(8) . ?
C43 H43 0.9300 . ?
C43 C42 1.410(9) . ?
C43 C44 1.392(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(9) . ?
C42 H42 0.9300 . ?
C42 C41 1.404(9) . ?
F2 C46 1.271(10) . ?
C44 H44 0.9300 . ?
C44 C40 1.396(9) . ?
C39 H39 0.9300 . ?
C39 C38 1.382(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C12 1.353(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.370(9) . ?
C40 C41 1.389(9) . ?
C40 C45 1.519(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.362(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(8) . ?
C41 H41 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.327(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(10) . ?
C33 H33 0.9300 . ?
C33 C32 1.390(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.363(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.355(10) . ?
C31 C30 1.363(11) . ?
F1 C46 1.287(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.362(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.361(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.359(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(9) . ?
C32 H32 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.364(10) . ?
C25 H25 0.9300 . ?
C25 C24 1.387(9) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C38 H38 0.9300 . ?
C24 H24 0.9300 . ?
C30 H30 0.9300 . ?
C4 H4 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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
N3 Fe1 N3 180.0 . 3_666 ?
N3 Fe1 N2 77.83(16) . . ?
N3 Fe1 N2 102.17(16) . 3_666 ?
N3 Fe1 N2 102.17(16) 3_666 . ?
N3 Fe1 N2 77.83(16) 3_666 3_666 ?
N1 Fe1 N3 90.81(17) . 3_666 ?
N1 Fe1 N3 89.19(17) 3_666 3_666 ?
N1 Fe1 N3 89.18(17) . . ?
N1 Fe1 N3 90.82(17) 3_666 . ?
N1 Fe1 N1 180.00(19) 3_666 . ?
N1 Fe1 N2 89.05(17) 3_666 3_666 ?
N1 Fe1 N2 90.95(17) . 3_666 ?
N1 Fe1 N2 89.05(17) . . ?
N1 Fe1 N2 90.95(17) 3_666 . ?
N2 Fe1 N2 180.0 3_666 . ?
P1 Fe2 P2 85.15(6) . . ?
C1 Fe2 P1 89.40(15) . . ?
C1 Fe2 P2 86.29(16) . . ?
C1 Fe2 C43 130.1(3) . . ?
C1 Fe2 C42 159.6(2) . . ?
C1 Fe2 C44 96.5(3) . . ?
C1 Fe2 C40 94.4(2) . . ?
C1 Fe2 C41 125.1(2) . . ?
C43 Fe2 P1 90.96(19) . . ?
C43 Fe2 P2 143.4(2) . . ?
C43 Fe2 C44 39.0(2) . . ?
C43 Fe2 C40 65.2(3) . . ?
C43 Fe2 C41 65.4(3) . . ?
C42 Fe2 P1 106.53(18) . . ?
C42 Fe2 P2 107.23(19) . . ?
C42 Fe2 C43 39.6(2) . . ?
C42 Fe2 C44 65.9(3) . . ?
C42 Fe2 C40 65.6(3) . . ?
C42 Fe2 C41 39.3(2) . . ?
C44 Fe2 P1 112.8(2) . . ?
C44 Fe2 P2 161.8(2) . . ?
C44 Fe2 C40 38.7(3) . . ?
C44 Fe2 C41 64.8(3) . . ?
C40 Fe2 P1 151.4(2) . . ?
C40 Fe2 P2 123.3(2) . . ?
C41 Fe2 P1 145.4(2) . . ?
C41 Fe2 P2 98.9(2) . . ?
C41 Fe2 C40 38.4(2) . . ?
C14 P1 Fe2 118.3(2) . . ?
C14 P1 C26 104.4(3) . . ?
C20 P1 Fe2 116.95(17) . . ?
C20 P1 C14 101.8(2) . . ?
C20 P1 C26 103.4(3) . . ?
C26 P1 Fe2 110.32(17) . . ?
C34 P2 Fe2 119.76(19) . . ?
C34 P2 C27 104.5(3) . . ?
C34 P2 C28 102.2(2) . . ?
C27 P2 Fe2 105.64(18) . . ?
C28 P2 Fe2 120.5(2) . . ?
C28 P2 C27 101.9(2) . . ?
O2 S1 O1 114.8(4) . . ?
O2 S1 C46 102.7(4) . . ?
O3 S1 O2 114.4(4) . . ?
O3 S1 O1 115.5(5) . . ?
O3 S1 C46 103.9(4) . . ?
O1 S1 C46 103.2(5) . . ?
N4 N3 Fe1 136.5(3) . . ?
C7 N3 Fe1 114.3(3) . . ?
C7 N3 N4 109.0(4) . . ?
C1 N1 Fe1 174.0(4) . . ?
C8 N4 N3 106.8(4) . . ?
C7 N5 N6 127.3(4) . . ?
C7 N5 C8 105.8(4) . . ?
C8 N5 N6 126.6(4) . . ?
C6 N2 Fe1 116.6(3) . . ?
C2 N2 Fe1 125.9(4) . . ?
C2 N2 C6 117.6(5) . . ?
N3 C7 N5 108.7(4) . . ?
N3 C7 C6 120.2(4) . . ?
N5 C7 C6 131.1(5) . . ?
C9 N7 C13 116.3(5) . . ?
N5 N6 H6A 120.0 . . ?
N5 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
N1 C1 Fe2 177.2(5) . . ?
N4 C8 N5 109.6(4) . . ?
N4 C8 C9 123.3(5) . . ?
N5 C8 C9 127.0(5) . . ?
C15 C14 P1 120.9(4) . . ?
C15 C14 C19 119.0(5) . . ?
C19 C14 P1 120.1(5) . . ?
N2 C6 C7 111.0(4) . . ?
C5 C6 N2 120.2(4) . . ?
C5 C6 C7 128.7(5) . . ?
N7 C9 C8 117.0(5) . . ?
N7 C9 C10 123.5(5) . . ?
C10 C9 C8 119.4(5) . . ?
C39 C34 P2 119.1(5) . . ?
C35 C34 P2 123.5(5) . . ?
C35 C34 C39 117.4(6) . . ?
P2 C27 H27A 109.6 . . ?
P2 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C26 C27 P2 110.2(3) . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 H15 120.2 . . ?
C33 C28 P2 121.4(5) . . ?
C29 C28 P2 120.3(5) . . ?
C29 C28 C33 118.3(6) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.5(6) . . ?
C18 C19 H19 119.8 . . ?
C21 C20 P1 122.6(5) . . ?
C25 C20 P1 119.9(4) . . ?
C25 C20 C21 117.5(5) . . ?
Fe2 C43 H43 124.8 . . ?
C42 C43 Fe2 70.1(3) . . ?
C42 C43 H43 126.0 . . ?
C44 C43 Fe2 70.7(4) . . ?
C44 C43 H43 126.0 . . ?
C44 C43 C42 108.0(6) . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.9(6) . . ?
C3 C2 H2 118.6 . . ?
Fe2 C42 H42 123.6 . . ?
C43 C42 Fe2 70.3(3) . . ?
C43 C42 H42 126.6 . . ?
C41 C42 Fe2 71.1(3) . . ?
C41 C42 C43 106.7(6) . . ?
C41 C42 H42 126.6 . . ?
Fe2 C44 H44 123.5 . . ?
C43 C44 Fe2 70.3(4) . . ?
C43 C44 H44 125.6 . . ?
C43 C44 C40 108.8(7) . . ?
C40 C44 Fe2 72.2(4) . . ?
C40 C44 H44 125.6 . . ?
C34 C39 H39 119.8 . . ?
C38 C39 C34 120.4(7) . . ?
C38 C39 H39 119.8 . . ?
P1 C26 H26A 109.4 . . ?
P1 C26 H26B 109.4 . . ?
C27 C26 P1 111.2(4) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N7 C13 H13 118.3 . . ?
N7 C13 C12 123.4(6) . . ?
C12 C13 H13 118.3 . . ?
C13 C12 H12 120.2 . . ?
C13 C12 C11 119.6(6) . . ?
C11 C12 H12 120.2 . . ?
C44 C40 Fe2 69.1(3) . . ?
C44 C40 C45 122.1(8) . . ?
C41 C40 Fe2 69.7(3) . . ?
C41 C40 C44 107.3(6) . . ?
C41 C40 C45 130.5(7) . . ?
C45 C40 Fe2 128.8(5) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(6) . . ?
C11 C10 H10 120.4 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.2(6) . . ?
C17 C18 H18 119.9 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(6) . . ?
C22 C21 H21 119.5 . . ?
Fe2 C41 H41 124.7 . . ?
C42 C41 Fe2 69.6(3) . . ?
C42 C41 H41 125.4 . . ?
C40 C41 Fe2 71.9(3) . . ?
C40 C41 C42 109.2(6) . . ?
C40 C41 H41 125.4 . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.6(6) . . ?
C4 C5 H5 119.2 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(7) . . ?
C23 C22 H22 119.6 . . ?
C28 C33 H33 119.8 . . ?
C28 C33 C32 120.3(7) . . ?
C32 C33 H33 119.8 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(7) . . ?
C36 C35 H35 119.6 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.1(7) . . ?
C24 C23 H23 120.5 . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C30 120.5(7) . . ?
C30 C31 H31 119.7 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.5(6) . . ?
C4 C3 H3 120.7 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(7) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(7) . . ?
C38 C37 H37 120.1 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.9(7) . . ?
C30 C29 H29 119.5 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(7) . . ?
C31 C32 H32 120.0 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C20 C25 H25 119.4 . . ?
C20 C25 C24 121.1(6) . . ?
C24 C25 H25 119.4 . . ?
C12 C11 C10 117.8(6) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(7) . . ?
C17 C16 H16 119.5 . . ?
C39 C38 H38 119.6 . . ?
C37 C38 C39 120.7(8) . . ?
C37 C38 H38 119.6 . . ?
C23 C24 C25 120.6(7) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C31 C30 C29 119.9(7) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
F3 C46 S1 110.6(6) . . ?
F2 C46 S1 114.1(7) . . ?
F2 C46 F3 107.1(8) . . ?
F2 C46 F1 106.5(9) . . ?
F1 C46 S1 111.8(7) . . ?
F1 C46 F3 106.3(8) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

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 N3 N4 C8 176.3(4) . . . . ?
Fe1 N3 C7 N5 -178.4(3) . . . . ?
Fe1 N3 C7 C6 1.5(6) . . . . ?
Fe1 N2 C6 C7 1.4(5) . . . . ?
Fe1 N2 C6 C5 -177.9(4) . . . . ?
Fe1 N2 C2 C3 -180.0(5) . . . . ?
Fe2 P1 C14 C15 5.7(5) . . . . ?
Fe2 P1 C14 C19 -175.2(4) . . . . ?
Fe2 P1 C20 C21 -104.9(4) . . . . ?
Fe2 P1 C20 C25 73.3(5) . . . . ?
Fe2 P1 C26 C27 1.6(5) . . . . ?
Fe2 P2 C34 C39 47.5(5) . . . . ?
Fe2 P2 C34 C35 -130.5(4) . . . . ?
Fe2 P2 C27 C26 45.0(4) . . . . ?
Fe2 P2 C28 C33 171.4(4) . . . . ?
Fe2 P2 C28 C29 -7.1(6) . . . . ?
Fe2 C43 C42 C41 -62.2(4) . . . . ?
Fe2 C43 C44 C40 62.3(4) . . . . ?
Fe2 C42 C41 C40 -61.3(4) . . . . ?
Fe2 C44 C40 C41 59.5(4) . . . . ?
Fe2 C44 C40 C45 -123.6(6) . . . . ?
Fe2 C40 C41 C42 59.9(4) . . . . ?
P1 C14 C15 C16 177.0(5) . . . . ?
P1 C14 C19 C18 -176.8(5) . . . . ?
P1 C20 C21 C22 179.1(4) . . . . ?
P1 C20 C25 C24 -180.0(6) . . . . ?
P2 C34 C39 C38 -175.7(5) . . . . ?
P2 C34 C35 C36 176.5(5) . . . . ?
P2 C27 C26 P1 -29.1(5) . . . . ?
P2 C28 C33 C32 -178.5(5) . . . . ?
P2 C28 C29 C30 178.4(5) . . . . ?
N3 N4 C8 N5 -0.3(6) . . . . ?
N3 N4 C8 C9 -178.5(5) . . . . ?
N3 C7 C6 N2 -1.9(7) . . . . ?
N3 C7 C6 C5 177.4(6) . . . . ?
N4 N3 C7 N5 -2.5(6) . . . . ?
N4 N3 C7 C6 177.3(4) . . . . ?
N4 C8 C9 N7 -174.2(5) . . . . ?
N4 C8 C9 C10 4.7(8) . . . . ?
N5 C7 C6 N2 177.9(5) . . . . ?
N5 C7 C6 C5 -2.8(9) . . . . ?
N5 C8 C9 N7 7.9(8) . . . . ?
N5 C8 C9 C10 -173.2(6) . . . . ?
N2 C6 C5 C4 -2.5(9) . . . . ?
N2 C2 C3 C4 -1.8(10) . . . . ?
C7 N3 N4 C8 1.7(6) . . . . ?
C7 N5 C8 N4 -1.2(6) . . . . ?
C7 N5 C8 C9 177.0(5) . . . . ?
C7 C6 C5 C4 178.3(6) . . . . ?
N7 C9 C10 C11 -0.1(10) . . . . ?
N7 C13 C12 C11 -0.2(11) . . . . ?
N6 N5 C7 N3 176.9(5) . . . . ?
N6 N5 C7 C6 -2.9(9) . . . . ?
N6 N5 C8 N4 -175.9(5) . . . . ?
N6 N5 C8 C9 2.3(9) . . . . ?
C8 N5 C7 N3 2.2(6) . . . . ?
C8 N5 C7 C6 -177.6(5) . . . . ?
C8 C9 C10 C11 -178.9(6) . . . . ?
C14 P1 C20 C21 25.6(5) . . . . ?
C14 P1 C20 C25 -156.2(5) . . . . ?
C14 P1 C26 C27 -126.5(4) . . . . ?
C14 C15 C16 C17 0.6(10) . . . . ?
C14 C19 C18 C17 -1.0(10) . . . . ?
C6 N2 C2 C3 0.1(8) . . . . ?
C6 C5 C4 C3 0.7(11) . . . . ?
C9 N7 C13 C12 0.6(9) . . . . ?
C9 C10 C11 C12 0.5(10) . . . . ?
C34 P2 C27 C26 -82.2(4) . . . . ?
C34 P2 C28 C33 -52.9(5) . . . . ?
C34 P2 C28 C29 128.7(5) . . . . ?
C34 C39 C38 C37 -0.8(11) . . . . ?
C34 C35 C36 C37 -1.0(10) . . . . ?
O2 S1 C46 F3 57.3(8) . . . . ?
O2 S1 C46 F2 178.1(7) . . . . ?
O2 S1 C46 F1 -61.0(8) . . . . ?
C27 P2 C34 C39 165.5(5) . . . . ?
C27 P2 C34 C35 -12.5(5) . . . . ?
C27 P2 C28 C33 55.1(5) . . . . ?
C27 P2 C28 C29 -123.4(5) . . . . ?
C15 C14 C19 C18 2.3(9) . . . . ?
C28 P2 C34 C39 -88.6(5) . . . . ?
C28 P2 C34 C35 93.4(5) . . . . ?
C28 P2 C27 C26 171.7(4) . . . . ?
C28 C33 C32 C31 0.4(11) . . . . ?
C28 C29 C30 C31 -0.1(10) . . . . ?
C19 C14 C15 C16 -2.1(9) . . . . ?
C19 C18 C17 C16 -0.5(11) . . . . ?
C20 P1 C14 C15 -124.0(5) . . . . ?
C20 P1 C14 C19 55.1(5) . . . . ?
C20 P1 C26 C27 127.4(4) . . . . ?
C20 C21 C22 C23 0.0(9) . . . . ?
C20 C25 C24 C23 1.7(12) . . . . ?
C43 C42 C41 Fe2 61.7(4) . . . . ?
C43 C42 C41 C40 0.3(6) . . . . ?
C43 C44 C40 Fe2 -61.1(4) . . . . ?
C43 C44 C40 C41 -1.6(7) . . . . ?
C43 C44 C40 C45 175.4(6) . . . . ?
C2 N2 C6 C7 -178.7(5) . . . . ?
C2 N2 C6 C5 2.0(8) . . . . ?
C2 C3 C4 C5 1.3(11) . . . . ?
O3 S1 C46 F3 176.7(7) . . . . ?
O3 S1 C46 F2 -62.5(9) . . . . ?
O3 S1 C46 F1 58.4(8) . . . . ?
C42 C43 C44 Fe2 -60.4(4) . . . . ?
C42 C43 C44 C40 1.8(7) . . . . ?
C44 C43 C42 Fe2 60.8(4) . . . . ?
C44 C43 C42 C41 -1.3(6) . . . . ?
C44 C40 C41 Fe2 -59.1(4) . . . . ?
C44 C40 C41 C42 0.8(7) . . . . ?
C39 C34 C35 C36 -1.5(8) . . . . ?
C26 P1 C14 C15 128.7(5) . . . . ?
C26 P1 C14 C19 -52.2(5) . . . . ?
C26 P1 C20 C21 133.7(5) . . . . ?
C26 P1 C20 C25 -48.1(5) . . . . ?
C13 N7 C9 C8 178.4(5) . . . . ?
C13 N7 C9 C10 -0.4(9) . . . . ?
C13 C12 C11 C10 -0.3(11) . . . . ?
C18 C17 C16 C15 0.7(11) . . . . ?
C21 C20 C25 C24 -1.7(10) . . . . ?
C21 C22 C23 C24 0.0(11) . . . . ?
C22 C23 C24 C25 -0.8(12) . . . . ?
C33 C28 C29 C30 -0.1(9) . . . . ?
C35 C34 C39 C38 2.4(9) . . . . ?
C35 C36 C37 C38 2.8(11) . . . . ?
C36 C37 C38 C39 -1.8(12) . . . . ?
C29 C28 C33 C32 0.0(9) . . . . ?
C32 C31 C30 C29 0.5(11) . . . . ?
C25 C20 C21 C22 0.9(9) . . . . ?
O1 S1 C46 F3 -62.3(8) . . . . ?
O1 S1 C46 F2 58.5(9) . . . . ?
O1 S1 C46 F1 179.4(7) . . . . ?
C30 C31 C32 C33 -0.7(11) . . . . ?
C45 C40 C41 Fe2 124.3(7) . . . . ?
C45 C40 C41 C42 -175.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.273
_oxdiff_exptl_absorpt_empirical_full_min 0.329
####################################################################### 
# 
# 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_Cp5Fe-100K
_database_code_depnum_ccdc_archive 'CCDC 2313061'
loop_
_audit_author_name
_audit_author_address
'huang Yingying'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-12-09 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
_audit_creation_date             2023-12-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H98 Fe3 N14 P4, 2(C F3 O3 S)'
_chemical_formula_sum            'C100 H98 F6 Fe3 N14 O6 P4 S2'
_chemical_formula_weight         2061.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Fe P S F O'
_chemical_oxdiff_usercomment     'C H N Fe P S F O'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.8086(2)
_cell_length_b                   14.1394(3)
_cell_length_c                   15.5340(4)
_cell_angle_alpha                70.707(2)
_cell_angle_beta                 84.123(2)
_cell_angle_gamma                81.194(2)
_cell_volume                     2415.41(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    23949
_cell_measurement_temperature    100(18)
_cell_measurement_theta_max      31.6660
_cell_measurement_theta_min      2.1500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.213
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -43.00   0.50    1.59    --  -13.05-178.00  60.00   94
  2  ω    -87.00   9.00   0.50    1.59    --  -13.05 -57.00 -60.00  192
  3  ω    -66.00 -41.00   0.50    1.59    --  -13.05 129.00 -26.00   50
  4  ω    -74.00 -48.00   0.50    1.59    --  -13.05 142.00 145.00   52
  5  ω    -40.00  61.00   0.50    1.59    --  -13.05  77.00  60.00  202
  6  ω    -15.00  38.00   0.50    1.59    --   13.68  77.00 -90.00  106
  7  ω     62.00  87.00   0.50    1.59    --   13.68  77.00 -90.00   50
  8  ω     -8.00  51.00   0.50    1.59    --   13.68 -99.00-150.00  118
  9  ω     28.00  53.00   0.50    1.59    --   13.68-129.00 -99.00   50
 10  ω     30.00  65.00   0.50    1.59    --   13.68-142.00  88.00   70
 11  ω    -56.00 -30.00   0.50    1.59    --   13.68 -57.00 120.00   52
 12  ω     -1.00  36.00   0.50    1.59    --   13.68 -57.00 120.00   74
 13  ω     52.00  79.00   0.50    1.59    --   13.68 178.00   0.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0116617000
_diffrn_orient_matrix_UB_12      0.0528525000
_diffrn_orient_matrix_UB_13      -0.0218548000
_diffrn_orient_matrix_UB_21      -0.0127040000
_diffrn_orient_matrix_UB_22      0.0072404000
_diffrn_orient_matrix_UB_23      0.0431865000
_diffrn_orient_matrix_UB_31      0.0583831000
_diffrn_orient_matrix_UB_32      0.0050358000
_diffrn_orient_matrix_UB_33      0.0022248000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10676
_reflns_number_total             13808
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.94a 64-bit (release 20-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         13808
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.002
_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)+(0.0639P)²+1.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C51-F5 = C51-F6 = C51-F4
 1.33 with sigma of 0.02
 C51-S2
 1.82 with sigma of 0.02
 S2-O5 = S2-O4 = S2-O6
 1.44 with sigma of 0.02
 H6A-H5
 1.92 with sigma of 0.001
 C51-O6
 2.57 with sigma of 0.04
 C51-O5
 2.58 with sigma of 0.04
 C51-O4
 2.56 with sigma of 0.04
 C51-O5 \\sim C51-O4 \\sim C51-O6
 with sigma of 0.04
 C51-F5 \\sim C51-F6 \\sim C51-F4
 with sigma of 0.02
 F5-F6 \\sim F6-F4 \\sim F4-F5
 with sigma of 0.04
 S2-F5 \\sim S2-F6 \\sim S2-F4
 with sigma of 0.04
 S2-O5 \\sim S2-O4 \\sim S2-O6
 with sigma of 0.02
 O5-O4 \\sim O4-O6 \\sim O5-O6
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C51 \\sim F5 \\sim F6 \\sim F4 \\sim S2 \\sim O5 \\sim O4 \\sim O6: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C51, F5, F6, F4, S2, O5, O4, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: S1(0.92) F3(0.92) O3(0.92) F1(0.92) O2(0.92) O1(0.92) F2(0.92)
 C50(0.92) C51(0.08) F5(0.08) F6(0.08) F4(0.08) S2(0.08) O5(0.08) O4(0.08)
 O6(0.08)
6.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C26(H26A,H26B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C19(H19), C39(H39), C5(H5), C4(H4), C29(H29), C15(H15), C33(H33),
 C3(H3), C25(H25), C18(H18), C30(H30), C35(H35), C24(H24), C38(H38), C23(H23),
 C37(H37), C36(H36), C16(H16), C17(H17), C31(H31), C22(H22), C21(H21), C32(H32),
  C11(H11), C13(H13), C10(H10), C12(H12)
6.c X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
6.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C49(H49A,H49B,
 H49C), C45(H45A,H45B,H45C)
;
_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 0.500000 0.500000 0.500000 0.01151(8) Uani 1 2 d S . P . .
Fe2 Fe 0.63614(2) 0.13551(2) 0.63814(2) 0.01318(7) Uani 1 1 d . . . . .
P2 P 0.80995(4) 0.18117(3) 0.60565(3) 0.01483(9) Uani 1 1 d . . . . .
P1 P 0.65414(4) 0.16822(3) 0.76372(3) 0.01456(9) Uani 1 1 d . . . . .
N2 N 0.66278(12) 0.53097(10) 0.47564(10) 0.0132(3) Uani 1 1 d . . . . .
N1 N 0.55042(12) 0.35748(11) 0.55585(10) 0.0142(3) Uani 1 1 d . . . . .
N3 N 0.52172(12) 0.52904(11) 0.61405(10) 0.0134(3) Uani 1 1 d . . . . .
N4 N 0.45602(13) 0.53752(11) 0.68933(10) 0.0169(3) Uani 1 1 d . . . . .
N5 N 0.62786(12) 0.57850(11) 0.69382(10) 0.0161(3) Uani 1 1 d . . . . .
N6 N 0.72042(13) 0.61330(13) 0.72087(10) 0.0219(3) Uani 1 1 d . . . . .
H6A H 0.783919 0.621651 0.685763 0.026 Uiso 1 1 calc DR U . . .
H6B H 0.714397 0.626554 0.772780 0.026 Uiso 1 1 calc R U . . .
N7 N 0.54626(15) 0.64477(14) 0.84898(12) 0.0263(4) Uani 1 1 d . . . . .
C6 C 0.70730(14) 0.55748(13) 0.54045(12) 0.0153(3) Uani 1 1 d . . . . .
C1 C 0.58350(14) 0.27229(13) 0.58792(12) 0.0142(3) Uani 1 1 d . . . . .
C28 C 0.93591(14) 0.09760(13) 0.65848(13) 0.0174(3) Uani 1 1 d . . . . .
C14 C 0.52245(15) 0.19978(13) 0.82735(12) 0.0163(3) Uani 1 1 d . . . . .
C20 C 0.74165(15) 0.07942(14) 0.85429(12) 0.0177(3) Uani 1 1 d . . . . .
C7 C 0.62419(14) 0.55507(12) 0.61649(12) 0.0147(3) Uani 1 1 d . . . . .
C2 C 0.73004(15) 0.53001(14) 0.40077(12) 0.0178(3) Uani 1 1 d . . . . .
H2 H 0.700917 0.510246 0.355394 0.021 Uiso 1 1 calc R U . . .
C34 C 0.86505(15) 0.23164(13) 0.48641(13) 0.0174(3) Uani 1 1 d . . . . .
C41 C 0.47337(15) 0.09754(13) 0.63096(13) 0.0173(3) Uani 1 1 d . . . . .
C8 C 0.52195(15) 0.56701(13) 0.73779(12) 0.0171(3) Uani 1 1 d . . . . .
C27 C 0.80499(15) 0.29257(13) 0.64420(13) 0.0167(3) Uani 1 1 d . . . . .
H27A H 0.883636 0.299863 0.655659 0.020 Uiso 1 1 calc R U . . .
H27B H 0.775617 0.354175 0.595314 0.020 Uiso 1 1 calc R U . . .
C43 C 0.63539(16) -0.02086(13) 0.65381(13) 0.0197(4) Uani 1 1 d . . . . .
C19 C 0.48903(16) 0.13514(14) 0.91255(13) 0.0207(4) Uani 1 1 d . . . . .
H19 H 0.539560 0.076762 0.942038 0.025 Uiso 1 1 calc R U . . .
C39 C 0.98282(16) 0.23099(15) 0.46185(14) 0.0222(4) Uani 1 1 d . . . . .
H39 H 1.037015 0.199479 0.507227 0.027 Uiso 1 1 calc R U . . .
C44 C 0.63643(16) 0.03801(14) 0.55895(13) 0.0188(4) Uani 1 1 d . . . . .
C42 C 0.53433(16) 0.01557(14) 0.69787(13) 0.0188(4) Uani 1 1 d . . . . .
C5 C 0.81923(15) 0.58341(15) 0.52862(11) 0.0221(4) Uani 1 1 d . . . . .
H5 H 0.849172 0.600501 0.575251 0.026 Uiso 1 1 calc DR U . . .
C4 C 0.88445(16) 0.58442(15) 0.45268(14) 0.0236(4) Uani 1 1 d . . . . .
H4 H 0.959401 0.603810 0.444345 0.028 Uiso 1 1 calc R U . . .
C29 C 0.99713(15) 0.11802(15) 0.72144(13) 0.0212(4) Uani 1 1 d . . . . .
H29 H 0.974795 0.178090 0.736945 0.025 Uiso 1 1 calc R U . . .
C15 C 0.44705(16) 0.28599(14) 0.78586(13) 0.0214(4) Uani 1 1 d . . . . .
H15 H 0.468108 0.330769 0.727732 0.026 Uiso 1 1 calc R U . . .
C33 C 0.97057(16) 0.00843(14) 0.63751(14) 0.0219(4) Uani 1 1 d . . . . .
H33 H 0.930466 -0.006273 0.594423 0.026 Uiso 1 1 calc R U . . .
C40 C 0.53636(16) 0.11003(14) 0.54481(13) 0.0189(4) Uani 1 1 d . . . . .
C3 C 0.84079(16) 0.55681(15) 0.38685(14) 0.0230(4) Uani 1 1 d . . . . .
H3 H 0.885644 0.556058 0.332645 0.028 Uiso 1 1 calc R U . . .
C25 C 0.79276(15) -0.01257(14) 0.84561(13) 0.0203(4) Uani 1 1 d . . . . .
H25 H 0.779531 -0.030075 0.793803 0.024 Uiso 1 1 calc R U . . .
C18 C 0.38276(17) 0.15511(15) 0.95478(14) 0.0243(4) Uani 1 1 d . . . . .
H18 H 0.360722 0.109932 1.012408 0.029 Uiso 1 1 calc R U . A 1
C30 C 1.09053(17) 0.05082(16) 0.76143(14) 0.0255(4) Uani 1 1 d . . . . .
H30 H 1.132422 0.065967 0.803242 0.031 Uiso 1 1 calc R U . . .
C35 C 0.78783(17) 0.27846(14) 0.41805(13) 0.0225(4) Uani 1 1 d . . . . .
H35 H 0.707698 0.279830 0.433095 0.027 Uiso 1 1 calc R U . . .
C26 C 0.72774(16) 0.28270(14) 0.73173(13) 0.0188(4) Uani 1 1 d . . . . .
H26A H 0.669797 0.343233 0.722066 0.023 Uiso 1 1 calc R U . . .
H26B H 0.774838 0.279049 0.782190 0.023 Uiso 1 1 calc R U . . .
C24 C 0.86324(16) -0.07943(16) 0.91218(15) 0.0257(4) Uani 1 1 d . . . . .
H24 H 0.897962 -0.141938 0.905365 0.031 Uiso 1 1 calc R U . . .
C9 C 0.48293(16) 0.58825(15) 0.82334(13) 0.0210(4) Uani 1 1 d . . . . .
C38 C 1.02102(17) 0.27584(15) 0.37207(14) 0.0253(4) Uani 1 1 d . . . . .
H38 H 1.100991 0.274980 0.356406 0.030 Uiso 1 1 calc R U . . .
C23 C 0.88262(17) -0.05509(17) 0.98769(15) 0.0291(5) Uani 1 1 d . . . . .
H23 H 0.929084 -0.101365 1.033765 0.035 Uiso 1 1 calc R U . . .
C37 C 0.94291(19) 0.32186(15) 0.30519(15) 0.0277(4) Uani 1 1 d . . . . .
H37 H 0.969249 0.352428 0.243737 0.033 Uiso 1 1 calc R U . . .
C36 C 0.82671(18) 0.32319(15) 0.32805(14) 0.0264(4) Uani 1 1 d . . . . .
H36 H 0.773106 0.354740 0.282223 0.032 Uiso 1 1 calc R U . . .
C16 C 0.34196(17) 0.30652(15) 0.82891(14) 0.0248(4) Uani 1 1 d . . . . .
H16 H 0.292284 0.366022 0.800624 0.030 Uiso 1 1 calc R U . . .
C17 C 0.30856(17) 0.24093(15) 0.91301(14) 0.0245(4) Uani 1 1 d . . . . .
H17 H 0.235755 0.254582 0.941703 0.029 Uiso 1 1 calc R U . B 1
C31 C 1.12299(17) -0.03789(16) 0.74086(15) 0.0279(4) Uani 1 1 d . . . . .
H31 H 1.186113 -0.083990 0.769140 0.033 Uiso 1 1 calc R U . . .
C22 C 0.83372(18) 0.03788(17) 0.99630(15) 0.0295(5) Uani 1 1 d . . . . .
H22 H 0.848131 0.055463 1.047784 0.035 Uiso 1 1 calc R U . . .
C21 C 0.76431(17) 0.10451(16) 0.93006(14) 0.0245(4) Uani 1 1 d . . . . .
H21 H 0.731764 0.167882 0.936143 0.029 Uiso 1 1 calc R U . . .
C32 C 1.06283(17) -0.05907(15) 0.67873(15) 0.0268(4) Uani 1 1 d . . . . .
H32 H 1.084757 -0.119851 0.664339 0.032 Uiso 1 1 calc R U . . .
C47 C 0.49151(19) -0.03349(16) 0.79389(14) 0.0289(4) Uani 1 1 d . . . . .
H47A H 0.556183 -0.056030 0.833765 0.043 Uiso 1 1 calc R U . . .
H47B H 0.454001 -0.091783 0.796824 0.043 Uiso 1 1 calc R U . . .
H47C H 0.436247 0.015146 0.814085 0.043 Uiso 1 1 calc R U . . .
C48 C 0.71159(18) -0.11837(15) 0.69353(17) 0.0301(5) Uani 1 1 d . . . . .
H48A H 0.792129 -0.106355 0.681485 0.045 Uiso 1 1 calc R U . . .
H48B H 0.697681 -0.167867 0.665368 0.045 Uiso 1 1 calc R U . . .
H48C H 0.694598 -0.144414 0.759619 0.045 Uiso 1 1 calc R U . . .
C46 C 0.35994(16) 0.15530(16) 0.64650(16) 0.0276(4) Uani 1 1 d . . . . .
H46A H 0.351953 0.156423 0.709589 0.041 Uiso 1 1 calc R U . . .
H46B H 0.297836 0.122565 0.635721 0.041 Uiso 1 1 calc R U . . .
H46C H 0.355896 0.224657 0.604359 0.041 Uiso 1 1 calc R U . . .
C49 C 0.71830(19) 0.01853(17) 0.48489(16) 0.0308(5) Uani 1 1 d . . . . .
H49A H 0.741828 0.082571 0.444106 0.046 Uiso 1 1 calc R U . . .
H49B H 0.680727 -0.013062 0.449978 0.046 Uiso 1 1 calc R U . . .
H49C H 0.786023 -0.026699 0.512014 0.046 Uiso 1 1 calc R U . . .
C45 C 0.4971(2) 0.17927(16) 0.45394(14) 0.0287(4) Uani 1 1 d . . . . .
H45A H 0.450203 0.239600 0.461914 0.043 Uiso 1 1 calc R U . . .
H45B H 0.451284 0.144291 0.427841 0.043 Uiso 1 1 calc R U . . .
H45C H 0.564007 0.199188 0.412662 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3481(2) 0.57774(19) 0.95047(15) 0.0344(5) Uani 1 1 d . . . . .
H11 H 0.280601 0.555273 0.985034 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5097(2) 0.66700(18) 0.92581(15) 0.0336(5) Uani 1 1 d . . . . .
H13 H 0.553777 0.705984 0.945658 0.040 Uiso 1 1 calc R U . . .
C10 C 0.38426(18) 0.55216(17) 0.87223(14) 0.0284(4) Uani 1 1 d . . . . .
H10 H 0.342831 0.511179 0.852588 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4116(2) 0.63619(19) 0.97735(16) 0.0369(5) Uani 1 1 d . . . . .
H12 H 0.388266 0.654964 1.030447 0.044 Uiso 1 1 calc R U . . .
S1 S 0.92543(5) 0.37569(4) 0.83992(4) 0.02282(11) Uani 0.92 1 d . . P C 2
F3 F 0.93872(15) 0.50657(13) 0.92209(13) 0.0395(4) Uani 0.92 1 d . . P C 2
O3 O 0.9203(3) 0.4575(3) 0.75404(17) 0.0307(7) Uani 0.92 1 d . . P C 2
F1 F 1.10235(15) 0.44798(15) 0.87392(15) 0.0459(5) Uani 0.92 1 d . . P C 2
O2 O 0.8160(2) 0.3625(2) 0.88839(16) 0.0440(6) Uani 0.92 1 d . . P C 2
O1 O 0.9983(2) 0.28642(16) 0.83577(15) 0.0396(6) Uani 0.92 1 d . . P C 2
F2 F 1.0162(2) 0.35525(15) 0.99284(13) 0.0538(6) Uani 0.92 1 d . . P C 2
C50 C 0.9997(2) 0.42361(18) 0.91094(18) 0.0294(5) Uani 0.92 1 d . . P C 2
C51 C 0.9410(17) 0.3207(13) 0.9241(13) 0.056(6) Uani 0.08 1 d D U P D 1
F5 F 0.988(3) 0.258(2) 0.880(2) 0.079(9) Uani 0.08 1 d D U P D 1
F6 F 0.8274(19) 0.328(3) 0.930(2) 0.095(10) Uani 0.08 1 d D U P D 1
F4 F 0.991(3) 0.315(2) 0.9978(17) 0.096(10) Uani 0.08 1 d D U P D 1
S2 S 0.9631(7) 0.4436(9) 0.8446(8) 0.059(3) Uani 0.08 1 d D U P D 1
O5 O 1.0858(13) 0.447(2) 0.8338(19) 0.059(9) Uani 0.08 1 d D U P D 1
O4 O 0.912(4) 0.445(3) 0.7627(17) 0.041(10) Uani 0.08 1 d D U P D 1
O6 O 0.898(2) 0.5147(16) 0.8867(18) 0.057(7) Uani 0.08 1 d D U P D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.0073(14) 2_666 ?
Fe1 N2 2.0073(14) . ?
Fe1 N1 1.9368(15) 2_666 ?
Fe1 N1 1.9368(15) . ?
Fe1 N3 1.9948(14) 2_666 ?
Fe1 N3 1.9948(14) . ?
Fe2 P2 2.2050(5) . ?
Fe2 P1 2.1855(5) . ?
Fe2 C1 1.8627(17) . ?
Fe2 C41 2.0962(17) . ?
Fe2 C43 2.1442(18) . ?
Fe2 C44 2.1288(18) . ?
Fe2 C42 2.1303(18) . ?
Fe2 C40 2.1083(18) . ?
P2 C28 1.8311(18) . ?
P2 C34 1.8400(19) . ?
P2 C27 1.8523(18) . ?
P1 C14 1.8327(18) . ?
P1 C20 1.8321(18) . ?
P1 C26 1.8529(18) . ?
N2 C6 1.360(2) . ?
N2 C2 1.342(2) . ?
N1 C1 1.162(2) . ?
N3 N4 1.365(2) . ?
N3 C7 1.325(2) . ?
N4 C8 1.332(2) . ?
N5 N6 1.417(2) . ?
N5 C7 1.354(2) . ?
N5 C8 1.368(2) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N7 C9 1.346(3) . ?
N7 C13 1.345(3) . ?
C6 C7 1.451(2) . ?
C6 C5 1.403(2) . ?
C28 C29 1.399(3) . ?
C28 C33 1.396(3) . ?
C14 C19 1.395(3) . ?
C14 C15 1.400(2) . ?
C20 C25 1.390(3) . ?
C20 C21 1.397(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(3) . ?
C34 C39 1.403(3) . ?
C34 C35 1.395(3) . ?
C41 C42 1.430(3) . ?
C41 C40 1.434(3) . ?
C41 C46 1.500(2) . ?
C8 C9 1.471(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.536(3) . ?
C43 C44 1.433(3) . ?
C43 C42 1.427(3) . ?
C43 C48 1.504(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.387(3) . ?
C44 C40 1.421(3) . ?
C44 C49 1.495(3) . ?
C42 C47 1.494(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.338(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.377(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.389(3) . ?
C40 C45 1.499(3) . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.395(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.376(3) . ?
C9 C10 1.393(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.395(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.381(3) . ?
C36 H36 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C32 H32 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.388(3) . ?
C11 C12 1.379(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.381(3) . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
S1 O3 1.448(3) . ?
S1 O2 1.432(2) . ?
S1 O1 1.431(2) . ?
S1 C50 1.822(2) . ?
F3 C50 1.332(3) . ?
F1 C50 1.332(3) . ?
F2 C50 1.331(3) . ?
C51 F5 1.319(14) . ?
C51 F6 1.325(14) . ?
C51 F4 1.315(14) . ?
C51 S2 1.808(17) . ?
S2 O5 1.448(13) . ?
S2 O4 1.454(14) . ?
S2 O6 1.458(13) . ?

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
N2 Fe1 N2 180.0 . 2_666 ?
N1 Fe1 N2 91.39(6) 2_666 2_666 ?
N1 Fe1 N2 91.39(6) . . ?
N1 Fe1 N2 88.61(6) . 2_666 ?
N1 Fe1 N2 88.61(6) 2_666 . ?
N1 Fe1 N1 180.00(8) . 2_666 ?
N1 Fe1 N3 91.64(6) 2_666 2_666 ?
N1 Fe1 N3 88.36(6) . 2_666 ?
N1 Fe1 N3 91.64(6) . . ?
N1 Fe1 N3 88.36(6) 2_666 . ?
N3 Fe1 N2 99.84(6) . 2_666 ?
N3 Fe1 N2 99.84(6) 2_666 . ?
N3 Fe1 N2 80.16(6) 2_666 2_666 ?
N3 Fe1 N2 80.16(6) . . ?
N3 Fe1 N3 180.0 . 2_666 ?
P1 Fe2 P2 82.189(19) . . ?
C1 Fe2 P2 85.92(5) . . ?
C1 Fe2 P1 86.54(5) . . ?
C1 Fe2 C41 90.69(7) . . ?
C1 Fe2 C43 152.48(7) . . ?
C1 Fe2 C44 119.12(7) . . ?
C1 Fe2 C42 126.93(7) . . ?
C1 Fe2 C40 87.01(7) . . ?
C41 Fe2 P2 164.41(5) . . ?
C41 Fe2 P1 112.83(5) . . ?
C41 Fe2 C43 66.14(7) . . ?
C41 Fe2 C44 66.39(7) . . ?
C41 Fe2 C42 39.53(7) . . ?
C41 Fe2 C40 39.87(7) . . ?
C43 Fe2 P2 112.27(5) . . ?
C43 Fe2 P1 115.35(5) . . ?
C44 Fe2 P2 102.13(5) . . ?
C44 Fe2 P1 154.06(5) . . ?
C44 Fe2 C43 39.18(7) . . ?
C44 Fe2 C42 65.74(7) . . ?
C42 Fe2 P2 147.11(5) . . ?
C42 Fe2 P1 96.68(5) . . ?
C42 Fe2 C43 39.00(7) . . ?
C40 Fe2 P2 124.63(6) . . ?
C40 Fe2 P1 151.82(6) . . ?
C40 Fe2 C43 65.77(7) . . ?
C40 Fe2 C44 39.18(7) . . ?
C40 Fe2 C42 66.06(7) . . ?
C28 P2 Fe2 121.66(6) . . ?
C28 P2 C34 101.32(8) . . ?
C28 P2 C27 103.78(8) . . ?
C34 P2 Fe2 120.88(6) . . ?
C34 P2 C27 100.90(8) . . ?
C27 P2 Fe2 105.30(6) . . ?
C14 P1 Fe2 117.64(6) . . ?
C14 P1 C26 104.05(8) . . ?
C20 P1 Fe2 120.94(6) . . ?
C20 P1 C14 102.55(8) . . ?
C20 P1 C26 102.13(8) . . ?
C26 P1 Fe2 107.36(6) . . ?
C6 N2 Fe1 116.45(11) . . ?
C2 N2 Fe1 126.01(12) . . ?
C2 N2 C6 117.52(15) . . ?
C1 N1 Fe1 178.12(14) . . ?
N4 N3 Fe1 137.18(11) . . ?
C7 N3 Fe1 113.65(11) . . ?
C7 N3 N4 108.92(14) . . ?
C8 N4 N3 106.48(14) . . ?
C7 N5 N6 126.89(14) . . ?
C7 N5 C8 105.90(15) . . ?
C8 N5 N6 127.13(15) . . ?
N5 N6 H6A 120.0 . . ?
N5 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C13 N7 C9 116.84(19) . . ?
N2 C6 C7 110.74(15) . . ?
N2 C6 C5 120.84(15) . . ?
C5 C6 C7 128.42(16) . . ?
N1 C1 Fe2 179.35(17) . . ?
C29 C28 P2 122.53(14) . . ?
C33 C28 P2 119.02(14) . . ?
C33 C28 C29 118.42(17) . . ?
C19 C14 P1 121.88(13) . . ?
C19 C14 C15 118.49(16) . . ?
C15 C14 P1 119.31(14) . . ?
C25 C20 P1 119.89(14) . . ?
C25 C20 C21 118.66(17) . . ?
C21 C20 P1 121.33(14) . . ?
N3 C7 N5 108.96(15) . . ?
N3 C7 C6 118.97(15) . . ?
N5 C7 C6 132.03(16) . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.72(17) . . ?
C3 C2 H2 118.6 . . ?
C39 C34 P2 122.37(14) . . ?
C35 C34 P2 119.38(13) . . ?
C35 C34 C39 118.11(17) . . ?
C42 C41 Fe2 71.52(10) . . ?
C42 C41 C40 107.59(15) . . ?
C42 C41 C46 126.29(18) . . ?
C40 C41 Fe2 70.52(10) . . ?
C40 C41 C46 126.00(17) . . ?
C46 C41 Fe2 126.59(13) . . ?
N4 C8 N5 109.72(15) . . ?
N4 C8 C9 124.21(17) . . ?
N5 C8 C9 126.01(17) . . ?
P2 C27 H27A 109.3 . . ?
P2 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C26 C27 P2 111.55(12) . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C44 C43 Fe2 69.83(10) . . ?
C44 C43 C48 124.72(18) . . ?
C42 C43 Fe2 69.98(10) . . ?
C42 C43 C44 107.86(15) . . ?
C42 C43 C48 125.88(18) . . ?
C48 C43 Fe2 136.72(14) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.80(17) . . ?
C18 C19 H19 119.6 . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.77(19) . . ?
C38 C39 H39 119.6 . . ?
C43 C44 Fe2 70.99(10) . . ?
C43 C44 C49 126.40(18) . . ?
C40 C44 Fe2 69.63(10) . . ?
C40 C44 C43 108.03(16) . . ?
C40 C44 C49 125.04(18) . . ?
C49 C44 Fe2 131.49(14) . . ?
C41 C42 Fe2 68.95(10) . . ?
C41 C42 C47 125.85(18) . . ?
C43 C42 Fe2 71.03(10) . . ?
C43 C42 C41 108.22(16) . . ?
C43 C42 C47 125.35(17) . . ?
C47 C42 Fe2 132.44(14) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.04(17) . . ?
C4 C5 H5 119.5 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.70(18) . . ?
C3 C4 H4 120.6 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.33(18) . . ?
C30 C29 H29 119.8 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.52(18) . . ?
C16 C15 H15 119.7 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 120.95(19) . . ?
C32 C33 H33 119.5 . . ?
C41 C40 Fe2 69.61(10) . . ?
C41 C40 C45 125.77(17) . . ?
C44 C40 Fe2 71.19(10) . . ?
C44 C40 C41 108.28(16) . . ?
C44 C40 C45 125.64(18) . . ?
C45 C40 Fe2 129.90(13) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.16(17) . . ?
C4 C3 H3 120.4 . . ?
C20 C25 H25 119.7 . . ?
C20 C25 C24 120.68(19) . . ?
C24 C25 H25 119.7 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.24(18) . . ?
C17 C18 H18 119.9 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.60(19) . . ?
C31 C30 H30 119.7 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.84(18) . . ?
C36 C35 H35 119.6 . . ?
P1 C26 H26A 109.4 . . ?
P1 C26 H26B 109.4 . . ?
C27 C26 P1 111.03(12) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.17(19) . . ?
C23 C24 H24 119.9 . . ?
N7 C9 C8 116.27(17) . . ?
N7 C9 C10 123.47(18) . . ?
C10 C9 C8 120.25(18) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.21(18) . . ?
C37 C38 H38 119.9 . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.70(18) . . ?
C22 C23 H23 120.1 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.85(19) . . ?
C36 C37 H37 120.1 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.63(18) . . ?
C17 C16 H16 119.7 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.30(17) . . ?
C16 C17 H17 120.3 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.60(18) . . ?
C32 C31 H31 120.2 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.58(19) . . ?
C22 C21 H21 119.7 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.09(19) . . ?
C31 C32 H32 120.0 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C12 C11 C10 119.1(2) . . ?
N7 C13 H13 118.2 . . ?
N7 C13 C12 123.5(2) . . ?
C12 C13 H13 118.2 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.1(2) . . ?
C11 C10 H10 120.9 . . ?
C11 C12 C13 118.9(2) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
O3 S1 C50 103.07(16) . . ?
O2 S1 O3 113.5(2) . . ?
O2 S1 C50 102.50(14) . . ?
O1 S1 O3 114.13(19) . . ?
O1 S1 O2 117.14(17) . . ?
O1 S1 C50 104.09(13) . . ?
F3 C50 S1 110.21(15) . . ?
F1 C50 S1 112.18(18) . . ?
F1 C50 F3 107.3(2) . . ?
F2 C50 S1 111.26(17) . . ?
F2 C50 F3 108.6(2) . . ?
F2 C50 F1 107.1(2) . . ?
F5 C51 F6 112.2(18) . . ?
F5 C51 S2 103.3(16) . . ?
F6 C51 S2 101.0(18) . . ?
F4 C51 F5 117(2) . . ?
F4 C51 F6 117(2) . . ?
F4 C51 S2 104.4(17) . . ?
O5 S2 C51 106.5(13) . . ?
O5 S2 O4 114.0(17) . . ?
O5 S2 O6 115.2(16) . . ?
O4 S2 C51 103.0(16) . . ?
O4 S2 O6 112.2(18) . . ?
O6 S2 C51 104.4(12) . . ?

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 N2 C6 C7 1.29(18) . . . . ?
Fe1 N2 C6 C5 -178.15(13) . . . . ?
Fe1 N2 C2 C3 177.05(14) . . . . ?
Fe1 N3 N4 C8 -174.88(13) . . . . ?
Fe1 N3 C7 N5 176.63(11) . . . . ?
Fe1 N3 C7 C6 -1.32(19) . . . . ?
Fe2 P2 C28 C29 -111.09(15) . . . . ?
Fe2 P2 C28 C33 66.93(16) . . . . ?
Fe2 P2 C34 C39 -158.94(13) . . . . ?
Fe2 P2 C34 C35 25.43(17) . . . . ?
Fe2 P2 C27 C26 35.81(13) . . . . ?
Fe2 P1 C14 C19 111.31(15) . . . . ?
Fe2 P1 C14 C15 -62.11(17) . . . . ?
Fe2 P1 C20 C25 -3.38(17) . . . . ?
Fe2 P1 C20 C21 172.67(13) . . . . ?
Fe2 P1 C26 C27 -27.64(14) . . . . ?
Fe2 C41 C42 C43 -60.43(12) . . . . ?
Fe2 C41 C42 C47 127.88(19) . . . . ?
Fe2 C41 C40 C44 60.98(13) . . . . ?
Fe2 C41 C40 C45 -125.14(19) . . . . ?
Fe2 C43 C44 C40 -60.05(13) . . . . ?
Fe2 C43 C44 C49 128.06(19) . . . . ?
Fe2 C43 C42 C41 59.13(12) . . . . ?
Fe2 C43 C42 C47 -129.13(19) . . . . ?
Fe2 C44 C40 C41 -59.99(12) . . . . ?
Fe2 C44 C40 C45 126.13(19) . . . . ?
P2 C28 C29 C30 178.35(15) . . . . ?
P2 C28 C33 C32 -177.44(15) . . . . ?
P2 C34 C39 C38 -175.60(15) . . . . ?
P2 C34 C35 C36 175.84(15) . . . . ?
P2 C27 C26 P1 -5.38(16) . . . . ?
P1 C14 C19 C18 -172.65(15) . . . . ?
P1 C14 C15 C16 173.92(16) . . . . ?
P1 C20 C25 C24 177.51(14) . . . . ?
P1 C20 C21 C22 -177.82(16) . . . . ?
N2 C6 C7 N3 0.0(2) . . . . ?
N2 C6 C7 N5 -177.35(17) . . . . ?
N2 C6 C5 C4 1.2(3) . . . . ?
N2 C2 C3 C4 0.8(3) . . . . ?
N3 N4 C8 N5 0.73(19) . . . . ?
N3 N4 C8 C9 178.04(16) . . . . ?
N4 N3 C7 N5 1.39(18) . . . . ?
N4 N3 C7 C6 -176.56(14) . . . . ?
N4 C8 C9 N7 -160.84(18) . . . . ?
N4 C8 C9 C10 18.0(3) . . . . ?
N5 C8 C9 N7 16.0(3) . . . . ?
N5 C8 C9 C10 -165.15(19) . . . . ?
N6 N5 C7 N3 -177.69(15) . . . . ?
N6 N5 C7 C6 -0.1(3) . . . . ?
N6 N5 C8 N4 176.86(15) . . . . ?
N6 N5 C8 C9 -0.4(3) . . . . ?
N7 C9 C10 C11 1.4(3) . . . . ?
N7 C13 C12 C11 1.4(4) . . . . ?
C6 N2 C2 C3 -1.4(3) . . . . ?
C6 C5 C4 C3 -1.7(3) . . . . ?
C28 P2 C34 C39 -20.91(17) . . . . ?
C28 P2 C34 C35 163.45(15) . . . . ?
C28 P2 C27 C26 -93.05(13) . . . . ?
C28 C29 C30 C31 -1.2(3) . . . . ?
C28 C33 C32 C31 -0.8(3) . . . . ?
C14 P1 C20 C25 130.05(15) . . . . ?
C14 P1 C20 C21 -53.91(17) . . . . ?
C14 P1 C26 C27 -153.03(13) . . . . ?
C14 C19 C18 C17 -0.9(3) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C20 P1 C14 C19 -24.01(18) . . . . ?
C20 P1 C14 C15 162.57(15) . . . . ?
C20 P1 C26 C27 100.54(14) . . . . ?
C20 C25 C24 C23 0.3(3) . . . . ?
C7 N3 N4 C8 -1.30(18) . . . . ?
C7 N5 C8 N4 0.09(19) . . . . ?
C7 N5 C8 C9 -177.16(17) . . . . ?
C7 C6 C5 C4 -178.18(18) . . . . ?
C2 N2 C6 C7 179.85(14) . . . . ?
C2 N2 C6 C5 0.4(2) . . . . ?
C34 P2 C28 C29 111.31(16) . . . . ?
C34 P2 C28 C33 -70.67(16) . . . . ?
C34 P2 C27 C26 162.29(13) . . . . ?
C34 C39 C38 C37 -0.1(3) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C8 N5 C7 N3 -0.91(19) . . . . ?
C8 N5 C7 C6 176.67(18) . . . . ?
C8 C9 C10 C11 -177.32(19) . . . . ?
C27 P2 C28 C29 6.97(18) . . . . ?
C27 P2 C28 C33 -175.01(15) . . . . ?
C27 P2 C34 C39 85.71(17) . . . . ?
C27 P2 C34 C35 -89.93(16) . . . . ?
C43 C44 C40 Fe2 60.90(13) . . . . ?
C43 C44 C40 C41 0.9(2) . . . . ?
C43 C44 C40 C45 -172.97(17) . . . . ?
C19 C14 C15 C16 0.3(3) . . . . ?
C19 C18 C17 C16 -0.2(3) . . . . ?
C39 C34 C35 C36 0.0(3) . . . . ?
C39 C38 C37 C36 0.1(3) . . . . ?
C44 C43 C42 Fe2 -59.80(12) . . . . ?
C44 C43 C42 C41 -0.7(2) . . . . ?
C44 C43 C42 C47 171.07(17) . . . . ?
C42 C41 C40 Fe2 -62.30(12) . . . . ?
C42 C41 C40 C44 -1.3(2) . . . . ?
C42 C41 C40 C45 172.55(17) . . . . ?
C42 C43 C44 Fe2 59.89(12) . . . . ?
C42 C43 C44 C40 -0.2(2) . . . . ?
C42 C43 C44 C49 -172.05(18) . . . . ?
C5 C6 C7 N3 179.42(17) . . . . ?
C5 C6 C7 N5 2.0(3) . . . . ?
C5 C4 C3 C2 0.8(3) . . . . ?
C29 C28 C33 C32 0.7(3) . . . . ?
C29 C30 C31 C32 1.0(3) . . . . ?
C15 C14 C19 C18 0.8(3) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C33 C28 C29 C30 0.3(3) . . . . ?
C40 C41 C42 Fe2 61.65(12) . . . . ?
C40 C41 C42 C43 1.2(2) . . . . ?
C40 C41 C42 C47 -170.46(18) . . . . ?
C25 C20 C21 C22 -1.7(3) . . . . ?
C25 C24 C23 C22 -1.6(3) . . . . ?
C30 C31 C32 C33 0.0(3) . . . . ?
C35 C34 C39 C38 0.1(3) . . . . ?
C26 P1 C14 C19 -130.12(16) . . . . ?
C26 P1 C14 C15 56.46(17) . . . . ?
C26 P1 C20 C25 -122.37(15) . . . . ?
C26 P1 C20 C21 53.68(17) . . . . ?
C24 C23 C22 C21 1.2(3) . . . . ?
C9 N7 C13 C12 -0.9(3) . . . . ?
C38 C37 C36 C35 0.0(3) . . . . ?
C23 C22 C21 C20 0.5(3) . . . . ?
C21 C20 C25 C24 1.4(3) . . . . ?
C48 C43 C44 Fe2 -133.55(18) . . . . ?
C48 C43 C44 C40 166.40(17) . . . . ?
C48 C43 C44 C49 -5.5(3) . . . . ?
C48 C43 C42 Fe2 133.85(19) . . . . ?
C48 C43 C42 C41 -167.02(18) . . . . ?
C48 C43 C42 C47 4.7(3) . . . . ?
C46 C41 C42 Fe2 -122.30(18) . . . . ?
C46 C41 C42 C43 177.27(17) . . . . ?
C46 C41 C42 C47 5.6(3) . . . . ?
C46 C41 C40 Fe2 121.64(18) . . . . ?
C46 C41 C40 C44 -177.38(17) . . . . ?
C46 C41 C40 C45 -3.5(3) . . . . ?
C49 C44 C40 Fe2 -127.06(19) . . . . ?
C49 C44 C40 C41 172.95(17) . . . . ?
C49 C44 C40 C45 -0.9(3) . . . . ?
C13 N7 C9 C8 178.27(18) . . . . ?
C13 N7 C9 C10 -0.5(3) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C12 C11 C10 C9 -0.9(3) . . . . ?
O3 S1 C50 F3 62.0(3) . . . . ?
O3 S1 C50 F1 -57.5(2) . . . . ?
O3 S1 C50 F2 -177.5(2) . . . . ?
O2 S1 C50 F3 -56.1(2) . . . . ?
O2 S1 C50 F1 -175.6(2) . . . . ?
O2 S1 C50 F2 64.4(2) . . . . ?
O1 S1 C50 F3 -178.6(2) . . . . ?
O1 S1 C50 F1 61.9(2) . . . . ?
O1 S1 C50 F2 -58.1(2) . . . . ?
F5 C51 S2 O5 -65(2) . . . . ?
F5 C51 S2 O4 55(2) . . . . ?
F5 C51 S2 O6 172(2) . . . . ?
F6 C51 S2 O5 178.5(19) . . . . ?
F6 C51 S2 O4 -61(2) . . . . ?
F6 C51 S2 O6 56(2) . . . . ?
F4 C51 S2 O5 57(2) . . . . ?
F4 C51 S2 O4 177(2) . . . . ?
F4 C51 S2 O6 -65(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.365
_oxdiff_exptl_absorpt_empirical_full_min 0.759
####################################################################### 
# 
# 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_Cp4Fe
_database_code_depnum_ccdc_archive 'CCDC 2313060'
loop_
_audit_author_name
_audit_author_address
'huang Yingying'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-12-09 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
_audit_creation_date             2023-12-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H94 Fe3 N14 P4, 2(C F3 O3 S)'
_chemical_formula_sum            'C98 H94 F6 Fe3 N14 O6 P4 S2'
_chemical_formula_weight         2033.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P F Fe'
_chemical_oxdiff_usercomment     'C H O N P F  Fe'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2516(2)
_cell_length_b                   20.5089(3)
_cell_length_c                   19.4786(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.0760(10)
_cell_angle_gamma                90
_cell_volume                     4803.16(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.2930
_cell_measurement_theta_min      3.4290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.216
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41673
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         54.821
_diffrn_reflns_theta_min         2.747
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 114.00   0.50    0.09    --   73.53-147.00 147.00  164
  2  ω     41.00  66.00   0.50    0.09    --   73.53-124.00 -46.00   50
  3  ω      3.00  70.00   0.50    0.09    --   73.53 -38.00 -30.00  134
  4  ω     83.00 114.00   0.50    0.09    --   73.53 124.00  31.00   62
  5  ω     81.00 106.00   0.50    0.09    --   73.53 147.00-162.00   50
  6  ω    -17.00  64.00   0.50    0.05    --   -0.62  57.00-180.00  162
  7  ω     41.00  69.00   0.50    0.05    --   -0.62  38.00 -90.00   56
  8  ω    -57.00 -31.00   0.50    0.09    --  -74.78  38.00  60.00   52
  9  ω    -29.00  -3.00   0.50    0.09    --  -74.78  38.00  60.00   52
 10  ω    -89.00  -5.00   0.50    0.09    --  -74.78  57.00  60.00  168
 11  ω    -90.00 -65.00   0.50    0.09    --  -74.78 124.00  31.00   50
 12  ω   -106.00 -38.00   0.50    0.09    --  -74.78 125.00 150.00  136
 13  ω   -127.00 -35.00   0.50    0.09    --  -74.78 147.00-162.00  184
 14  ω   -146.00 -81.00   0.50    0.09    --  -74.78-125.00-180.00  130
 15  ω   -138.00-113.00   0.50    0.09    --  -74.78-124.00 -46.00   50
 16  ω   -148.00 -88.00   0.50    0.09    --  -74.78 -99.00 -30.00  120
 17  ω   -130.00-105.00   0.50    0.09    --  -74.78-147.00 147.00   50
 18  ω   -133.00 -88.00   0.50    0.09    --  -74.78 -99.00  60.00   90
 19  ω    -19.00   7.00   0.50    0.05    --   -0.62 -38.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0071991000
_diffrn_orient_matrix_UB_12      0.0643055000
_diffrn_orient_matrix_UB_13      -0.0120125000
_diffrn_orient_matrix_UB_21      0.0200228000
_diffrn_orient_matrix_UB_22      -0.0097788000
_diffrn_orient_matrix_UB_23      -0.0644386000
_diffrn_orient_matrix_UB_31      -0.1092926000
_diffrn_orient_matrix_UB_32      -0.0060143000
_diffrn_orient_matrix_UB_33      -0.0247219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7781
_reflns_number_total             9106
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9106
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      0.990
_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)+(0.0728P)²+3.7233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H5-H6A
 1.92 with sigma of 0.001
3. Rigid bond restraints
 C5, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B)
4.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C33(H33), C39(H39), C25(H25), C15(H15), C2(H2), C21(H21), C35(H35),
 C29(H29), C10(H10), C12(H12), C38(H38), C16(H16), C22(H22), C36(H36), C19(H19),
  C11(H11), C30(H30), C17(H17), C32(H32), C24(H24), C5(H5), C13(H13), C37(H37),
 C23(H23), C31(H31), C3(H3), C18(H18), C4(H4)
4.c X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
4.d Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C48(H48A,H48B,
 H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.25300(3) 0.68295(2) 0.55739(2) 0.03147(11) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.03459(13) Uani 1 2 d S . P . .
P1 P 0.33317(5) 0.74600(3) 0.49148(3) 0.03677(16) Uani 1 1 d . . . . .
P2 P 0.38854(5) 0.71731(3) 0.63907(3) 0.03731(16) Uani 1 1 d . . . . .
S1 S -0.21317(8) 0.82479(5) 0.53318(5) 0.0696(3) Uani 1 1 d . . . . .
N1 N 0.40106(19) 0.57321(11) 0.52879(12) 0.0433(5) Uani 1 1 d . . . . .
N5 N 0.21357(18) 0.40362(11) 0.39713(12) 0.0438(5) Uani 1 1 d . . . . .
N3 N 0.35971(18) 0.46511(11) 0.42477(12) 0.0409(5) Uani 1 1 d . . . . .
N2 N 0.41500(18) 0.42995(11) 0.55902(11) 0.0408(5) Uani 1 1 d . . . . .
N4 N 0.31533(19) 0.47728(12) 0.35653(12) 0.0456(5) Uani 1 1 d . . . . .
C40 C 0.0879(2) 0.68334(14) 0.49756(14) 0.0425(6) Uani 1 1 d . . . . .
N6 N 0.1269(2) 0.35940(15) 0.40104(13) 0.0662(8) Uani 1 1 d . . . . .
H6A H 0.123852 0.340378 0.439983 0.079 Uiso 1 1 calc DR U . . .
H6B H 0.077001 0.351447 0.364496 0.079 Uiso 1 1 calc R U . . .
C7 C 0.2976(2) 0.42129(13) 0.44928(14) 0.0403(6) Uani 1 1 d . . . . .
C1 C 0.3456(2) 0.61637(13) 0.54044(13) 0.0364(5) Uani 1 1 d . . . . .
C44 C 0.1184(2) 0.61946(14) 0.52038(15) 0.0442(6) Uani 1 1 d . . . . .
C43 C 0.1446(2) 0.61976(14) 0.59533(15) 0.0454(6) Uani 1 1 d . . . . .
C41 C 0.0954(2) 0.72313(14) 0.55796(15) 0.0435(6) Uani 1 1 d . . . . .
H41 H 0.081117 0.767669 0.557861 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3102(2) 0.73227(15) 0.39693(14) 0.0456(6) Uani 1 1 d . . . . .
C6 C 0.3227(2) 0.40039(14) 0.52271(15) 0.0440(6) Uani 1 1 d . . . . .
C8 C 0.2268(2) 0.43937(13) 0.33980(15) 0.0432(6) Uani 1 1 d . . . . .
C28 C 0.3830(3) 0.79790(14) 0.67913(14) 0.0464(6) Uani 1 1 d . . . . .
N7 N 0.0575(2) 0.40772(16) 0.26408(16) 0.0700(8) Uani 1 1 d . . . . .
C42 C 0.1282(2) 0.68422(14) 0.61814(15) 0.0446(6) Uani 1 1 d . . . . .
C20 C 0.3167(3) 0.83410(14) 0.49895(14) 0.0460(6) Uani 1 1 d . . . . .
O1 O -0.2316(3) 0.77522(15) 0.57991(17) 0.0962(9) Uani 1 1 d . . . . .
C34 C 0.4285(2) 0.66396(14) 0.71549(13) 0.0438(6) Uani 1 1 d . . . . .
C26 C 0.4835(2) 0.73164(15) 0.51963(14) 0.0444(6) Uani 1 1 d . . . . .
H26A H 0.504492 0.692739 0.496976 0.053 Uiso 1 1 calc R U . . .
H26B H 0.524391 0.768175 0.505516 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5143(2) 0.72326(17) 0.59952(15) 0.0500(7) Uani 1 1 d . . . . .
H27A H 0.558806 0.760132 0.619644 0.060 Uiso 1 1 calc R U . . .
H27B H 0.558693 0.684122 0.610379 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1557(2) 0.43751(14) 0.27028(16) 0.0481(7) Uani 1 1 d . . . . .
C33 C 0.2889(3) 0.83631(15) 0.66310(16) 0.0539(7) Uani 1 1 d . . . . .
H33 H 0.226278 0.820464 0.633017 0.065 Uiso 1 1 calc R U . . .
C39 C 0.4041(3) 0.67995(16) 0.78010(15) 0.0549(8) Uani 1 1 d . . . . .
H39 H 0.375822 0.721041 0.786880 0.066 Uiso 1 1 calc R U . . .
F1 F -0.0374(3) 0.85279(16) 0.6256(2) 0.1444(14) Uani 1 1 d . . . . .
C25 C 0.2110(3) 0.86131(16) 0.48469(18) 0.0608(8) Uani 1 1 d . . . . .
H25 H 0.150047 0.835103 0.467257 0.073 Uiso 1 1 calc R U . . .
C15 C 0.3081(3) 0.66862(17) 0.37230(16) 0.0576(8) Uani 1 1 d . . . . .
H15 H 0.318296 0.634136 0.403888 0.069 Uiso 1 1 calc R U . . .
C45 C 0.0423(3) 0.70339(18) 0.42387(16) 0.0572(8) Uani 1 1 d . . . . .
H45A H 0.042446 0.750097 0.420594 0.086 Uiso 1 1 calc R U . . .
H45B H -0.032403 0.687521 0.410211 0.086 Uiso 1 1 calc R U . . .
H45C H 0.087693 0.685439 0.393463 0.086 Uiso 1 1 calc R U . . .
C2 C 0.4456(3) 0.41579(17) 0.62611(17) 0.0592(8) Uani 1 1 d . . . . .
H2 H 0.508724 0.435911 0.651389 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4065(3) 0.87454(15) 0.52446(16) 0.0572(8) Uani 1 1 d . . . . .
H21 H 0.478170 0.857542 0.533741 0.069 Uiso 1 1 calc R U . . .
C35 C 0.4727(3) 0.60285(17) 0.70761(16) 0.0606(9) Uani 1 1 d . . . . .
H35 H 0.490084 0.591225 0.664832 0.073 Uiso 1 1 calc R U . . .
C47 C 0.1739(3) 0.56076(18) 0.6407(2) 0.0688(10) Uani 1 1 d . . . . .
H47A H 0.220166 0.532225 0.619678 0.103 Uiso 1 1 calc R U . . .
H47B H 0.107049 0.538253 0.645530 0.103 Uiso 1 1 calc R U . . .
H47C H 0.213144 0.574060 0.686048 0.103 Uiso 1 1 calc R U . . .
F3 F -0.0844(3) 0.92642(18) 0.5507(3) 0.1683(17) Uani 1 1 d . . . . .
C46 C 0.1299(3) 0.70519(19) 0.69231(16) 0.0618(8) Uani 1 1 d . . . . .
H46A H 0.184308 0.680090 0.723437 0.093 Uiso 1 1 calc R U . . .
H46B H 0.057876 0.698256 0.703576 0.093 Uiso 1 1 calc R U . . .
H46C H 0.148643 0.750622 0.697271 0.093 Uiso 1 1 calc R U . . .
C29 C 0.4758(3) 0.82332(17) 0.72417(18) 0.0646(9) Uani 1 1 d . . . . .
H29 H 0.539667 0.798089 0.736431 0.078 Uiso 1 1 calc R U . . .
O3 O -0.3047(3) 0.86209(18) 0.5027(3) 0.1354(15) Uani 1 1 d . . . . .
C10 C 0.1917(3) 0.46484(19) 0.21396(17) 0.0645(9) Uani 1 1 d . . . . .
H10 H 0.260006 0.486061 0.219974 0.077 Uiso 1 1 calc R U . . .
C48 C 0.1148(3) 0.56088(16) 0.4742(2) 0.0640(9) Uani 1 1 d . . . . .
H48A H 0.142340 0.572348 0.432826 0.096 Uiso 1 1 calc R U . . .
H48B H 0.039522 0.545743 0.461204 0.096 Uiso 1 1 calc R U . . .
H48C H 0.160293 0.526978 0.498812 0.096 Uiso 1 1 calc R U . . .
O2 O -0.1459(3) 0.8018(2) 0.48527(19) 0.1184(12) Uani 1 1 d . . . . .
C12 C 0.0262(3) 0.42834(18) 0.14153(19) 0.0666(9) Uani 1 1 d . . . . .
H12 H -0.019215 0.423445 0.097753 0.080 Uiso 1 1 calc R U . . .
C38 C 0.4213(4) 0.6353(2) 0.83488(17) 0.0744(10) Uani 1 1 d . . . . .
H38 H 0.403563 0.646277 0.877726 0.089 Uiso 1 1 calc R U . . .
F2 F -0.1713(4) 0.91320(18) 0.6301(2) 0.1638(16) Uani 1 1 d . . . . .
C16 C 0.2912(3) 0.6560(2) 0.30142(17) 0.0708(10) Uani 1 1 d . . . . .
H16 H 0.290698 0.613186 0.285760 0.085 Uiso 1 1 calc R U . . .
C22 C 0.3894(4) 0.93997(17) 0.53604(19) 0.0721(10) Uani 1 1 d . . . . .
H22 H 0.449899 0.966625 0.553190 0.087 Uiso 1 1 calc R U . . .
C36 C 0.4913(4) 0.55884(19) 0.76252(19) 0.0788(12) Uani 1 1 d . . . . .
H36 H 0.521907 0.518225 0.756604 0.095 Uiso 1 1 calc R U . . .
C19 C 0.2891(4) 0.78212(19) 0.34867(18) 0.0811(13) Uani 1 1 d . . . . .
H19 H 0.286117 0.824985 0.363781 0.097 Uiso 1 1 calc R U . . .
C11 C 0.1254(3) 0.4602(2) 0.14898(18) 0.0715(10) Uani 1 1 d . . . . .
H11 H 0.147839 0.478661 0.110325 0.086 Uiso 1 1 calc R U . . .
C30 C 0.4734(4) 0.8857(2) 0.7506(2) 0.0854(13) Uani 1 1 d . . . . .
H30 H 0.536201 0.902697 0.779545 0.102 Uiso 1 1 calc R U . . .
C17 C 0.2750(4) 0.7060(2) 0.25396(18) 0.0785(11) Uani 1 1 d . . . . .
H17 H 0.265940 0.697395 0.206323 0.094 Uiso 1 1 calc R U . . .
C32 C 0.2868(4) 0.89823(18) 0.6914(2) 0.0744(11) Uani 1 1 d . . . . .
H32 H 0.222574 0.923348 0.681035 0.089 Uiso 1 1 calc R U . . .
C24 C 0.1952(4) 0.92714(18) 0.4961(2) 0.0758(11) Uani 1 1 d . . . . .
H24 H 0.124181 0.944974 0.485873 0.091 Uiso 1 1 calc R U . . .
C5 C 0.2663(3) 0.3570(2) 0.55937(14) 0.0820(12) Uani 1 1 d . U . . .
H5 H 0.202399 0.337044 0.534783 0.098 Uiso 1 1 calc DR U . . .
C13 C -0.0041(3) 0.4041(2) 0.1994(2) 0.0771(11) Uani 1 1 d . . . . .
H13 H -0.072730 0.383389 0.194095 0.093 Uiso 1 1 calc R U . . .
C37 C 0.4646(4) 0.5750(2) 0.82560(19) 0.0813(12) Uani 1 1 d . . . . .
H37 H 0.475882 0.544994 0.862101 0.098 Uiso 1 1 calc R U . . .
C23 C 0.2849(4) 0.96587(18) 0.5226(2) 0.0793(12) Uani 1 1 d . . . . .
H23 H 0.274436 1.009764 0.531454 0.095 Uiso 1 1 calc R U . . .
C31 C 0.3793(5) 0.92230(19) 0.7345(2) 0.0879(14) Uani 1 1 d . . . . .
H31 H 0.378001 0.964048 0.752934 0.106 Uiso 1 1 calc R U . . .
C3 C 0.3884(4) 0.3726(2) 0.6606(2) 0.0895(14) Uani 1 1 d . . . . .
H3 H 0.412652 0.363966 0.707906 0.107 Uiso 1 1 calc R U . . .
C49 C -0.1209(4) 0.8808(2) 0.5870(3) 0.0873(13) Uani 1 1 d . . . . .
C18 C 0.2723(5) 0.7684(3) 0.2774(2) 0.1016(17) Uani 1 1 d . . . . .
H18 H 0.258940 0.802439 0.245278 0.122 Uiso 1 1 calc R U . . .
C4 C 0.2964(4) 0.3429(3) 0.6241(2) 0.1042(17) Uani 1 1 d . U . . .
H4 H 0.256456 0.313244 0.645595 0.125 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
Fe2 P1 2.1840(7) . ?
Fe2 P2 2.1841(7) . ?
Fe2 C40 2.132(3) . ?
Fe2 C1 1.845(3) . ?
Fe2 C44 2.116(3) . ?
Fe2 C43 2.089(3) . ?
Fe2 C41 2.101(3) . ?
Fe2 C42 2.106(3) . ?
Fe1 N1 2.073(2) . ?
Fe1 N1 2.073(2) 3_666 ?
Fe1 N3 2.155(2) . ?
Fe1 N3 2.155(2) 3_666 ?
Fe1 N2 2.220(2) . ?
Fe1 N2 2.220(2) 3_666 ?
P1 C14 1.831(3) . ?
P1 C20 1.827(3) . ?
P1 C26 1.842(3) . ?
P2 C28 1.835(3) . ?
P2 C34 1.837(3) . ?
P2 C27 1.854(3) . ?
S1 O1 1.412(3) . ?
S1 O3 1.393(3) . ?
S1 O2 1.438(3) . ?
S1 C49 1.801(5) . ?
N1 C1 1.164(3) . ?
N5 N6 1.410(3) . ?
N5 C7 1.350(3) . ?
N5 C8 1.371(4) . ?
N3 N4 1.359(3) . ?
N3 C7 1.324(3) . ?
N2 C6 1.356(4) . ?
N2 C2 1.321(4) . ?
N4 C8 1.323(4) . ?
C40 C44 1.411(4) . ?
C40 C41 1.420(4) . ?
C40 C45 1.494(4) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
C7 C6 1.468(4) . ?
C44 C43 1.433(4) . ?
C44 C48 1.497(4) . ?
C43 C42 1.421(4) . ?
C43 C47 1.501(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.411(4) . ?
C14 C15 1.389(4) . ?
C14 C19 1.379(5) . ?
C6 C5 1.404(4) . ?
C8 C9 1.463(4) . ?
C28 C33 1.382(4) . ?
C28 C29 1.397(4) . ?
N7 C9 1.333(4) . ?
N7 C13 1.340(4) . ?
C42 C46 1.504(4) . ?
C20 C25 1.387(5) . ?
C20 C21 1.391(4) . ?
C34 C39 1.388(4) . ?
C34 C35 1.385(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.539(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C9 C10 1.378(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.386(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.392(5) . ?
F1 C49 1.284(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.388(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(4) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C3 1.381(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
F3 C49 1.303(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.381(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.363(5) . ?
C12 C13 1.348(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.371(6) . ?
F2 C49 1.313(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.364(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.371(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.393(5) . ?
C11 H11 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.360(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(6) . ?
C32 H32 0.9300 . ?
C32 C31 1.367(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.374(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.277(5) . ?
C13 H13 0.9300 . ?
C37 H37 0.9300 . ?
C23 H23 0.9300 . ?
C31 H31 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.355(6) . ?
C18 H18 0.9300 . ?
C4 H4 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
P1 Fe2 P2 82.66(3) . . ?
C40 Fe2 P1 99.38(8) . . ?
C40 Fe2 P2 154.94(8) . . ?
C1 Fe2 P1 88.37(8) . . ?
C1 Fe2 P2 87.80(8) . . ?
C1 Fe2 C40 117.15(11) . . ?
C1 Fe2 C44 87.09(11) . . ?
C1 Fe2 C43 93.35(11) . . ?
C1 Fe2 C41 152.67(11) . . ?
C1 Fe2 C42 130.35(11) . . ?
C44 Fe2 P1 124.97(8) . . ?
C44 Fe2 P2 151.69(9) . . ?
C44 Fe2 C40 38.79(11) . . ?
C43 Fe2 P1 164.43(8) . . ?
C43 Fe2 P2 112.85(8) . . ?
C43 Fe2 C40 66.11(11) . . ?
C43 Fe2 C44 39.85(11) . . ?
C43 Fe2 C41 66.08(11) . . ?
C43 Fe2 C42 39.60(11) . . ?
C41 Fe2 P1 106.75(8) . . ?
C41 Fe2 P2 116.13(8) . . ?
C41 Fe2 C40 39.20(11) . . ?
C41 Fe2 C44 65.57(11) . . ?
C41 Fe2 C42 39.20(11) . . ?
C42 Fe2 P1 141.28(8) . . ?
C42 Fe2 P2 96.85(8) . . ?
C42 Fe2 C40 65.92(11) . . ?
C42 Fe2 C44 66.20(11) . . ?
N1 Fe1 N1 180.00(9) . 3_666 ?
N1 Fe1 N3 90.40(9) 3_666 . ?
N1 Fe1 N3 89.60(9) 3_666 3_666 ?
N1 Fe1 N3 89.60(9) . . ?
N1 Fe1 N3 90.40(9) . 3_666 ?
N1 Fe1 N2 88.38(9) . . ?
N1 Fe1 N2 88.38(9) 3_666 3_666 ?
N1 Fe1 N2 91.62(9) . 3_666 ?
N1 Fe1 N2 91.62(9) 3_666 . ?
N3 Fe1 N3 180.0 3_666 . ?
N3 Fe1 N2 75.23(8) . . ?
N3 Fe1 N2 75.23(8) 3_666 3_666 ?
N3 Fe1 N2 104.77(8) 3_666 . ?
N3 Fe1 N2 104.77(8) . 3_666 ?
N2 Fe1 N2 180.0 . 3_666 ?
C14 P1 Fe2 120.06(9) . . ?
C14 P1 C26 103.09(13) . . ?
C20 P1 Fe2 118.01(10) . . ?
C20 P1 C14 103.55(13) . . ?
C20 P1 C26 104.72(14) . . ?
C26 P1 Fe2 105.50(9) . . ?
C28 P2 Fe2 121.03(10) . . ?
C28 P2 C34 102.58(13) . . ?
C28 P2 C27 102.65(14) . . ?
C34 P2 Fe2 116.43(9) . . ?
C34 P2 C27 105.22(14) . . ?
C27 P2 Fe2 107.14(9) . . ?
O1 S1 O2 111.4(2) . . ?
O1 S1 C49 104.2(2) . . ?
O3 S1 O1 117.1(2) . . ?
O3 S1 O2 114.7(3) . . ?
O3 S1 C49 105.2(2) . . ?
O2 S1 C49 102.3(2) . . ?
C1 N1 Fe1 175.2(2) . . ?
C7 N5 N6 127.3(2) . . ?
C7 N5 C8 106.1(2) . . ?
C8 N5 N6 126.6(2) . . ?
N4 N3 Fe1 136.12(17) . . ?
C7 N3 Fe1 114.74(18) . . ?
C7 N3 N4 109.1(2) . . ?
C6 N2 Fe1 116.51(17) . . ?
C2 N2 Fe1 125.6(2) . . ?
C2 N2 C6 117.9(3) . . ?
C8 N4 N3 106.7(2) . . ?
C44 C40 Fe2 70.01(15) . . ?
C44 C40 C41 107.5(2) . . ?
C44 C40 C45 125.9(3) . . ?
C41 C40 Fe2 69.23(15) . . ?
C41 C40 C45 126.2(3) . . ?
C45 C40 Fe2 131.8(2) . . ?
N5 N6 H6A 120.0 . . ?
N5 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
N5 C7 C6 129.9(2) . . ?
N3 C7 N5 108.6(2) . . ?
N3 C7 C6 121.5(2) . . ?
N1 C1 Fe2 177.8(2) . . ?
C40 C44 Fe2 71.20(15) . . ?
C40 C44 C43 108.1(2) . . ?
C40 C44 C48 125.5(3) . . ?
C43 C44 Fe2 69.07(15) . . ?
C43 C44 C48 126.2(3) . . ?
C48 C44 Fe2 129.0(2) . . ?
C44 C43 Fe2 71.08(15) . . ?
C44 C43 C47 125.3(3) . . ?
C42 C43 Fe2 70.82(15) . . ?
C42 C43 C44 107.7(2) . . ?
C42 C43 C47 126.7(3) . . ?
C47 C43 Fe2 127.8(2) . . ?
Fe2 C41 H41 124.0 . . ?
C40 C41 Fe2 71.57(15) . . ?
C40 C41 H41 125.5 . . ?
C42 C41 Fe2 70.59(15) . . ?
C42 C41 C40 109.0(2) . . ?
C42 C41 H41 125.5 . . ?
C15 C14 P1 118.7(2) . . ?
C19 C14 P1 123.0(3) . . ?
C19 C14 C15 118.2(3) . . ?
N2 C6 C7 112.0(2) . . ?
N2 C6 C5 117.5(2) . . ?
C5 C6 C7 130.5(3) . . ?
N5 C8 C9 126.7(2) . . ?
N4 C8 N5 109.5(2) . . ?
N4 C8 C9 123.9(3) . . ?
C33 C28 P2 121.0(2) . . ?
C33 C28 C29 118.2(3) . . ?
C29 C28 P2 120.8(3) . . ?
C9 N7 C13 116.5(3) . . ?
C43 C42 Fe2 69.57(15) . . ?
C43 C42 C46 126.1(3) . . ?
C41 C42 Fe2 70.21(15) . . ?
C41 C42 C43 107.5(2) . . ?
C41 C42 C46 125.8(3) . . ?
C46 C42 Fe2 131.7(2) . . ?
C25 C20 P1 119.7(2) . . ?
C25 C20 C21 118.4(3) . . ?
C21 C20 P1 121.7(2) . . ?
C39 C34 P2 121.6(2) . . ?
C35 C34 P2 119.9(2) . . ?
C35 C34 C39 118.1(3) . . ?
P1 C26 H26A 109.5 . . ?
P1 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 P1 110.84(18) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
P2 C27 H27A 109.3 . . ?
P2 C27 H27B 109.3 . . ?
C26 C27 P2 111.46(18) . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
N7 C9 C8 117.5(3) . . ?
N7 C9 C10 122.4(3) . . ?
C10 C9 C8 120.1(3) . . ?
C28 C33 H33 119.7 . . ?
C28 C33 C32 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C39 H39 119.6 . . ?
C34 C39 C38 120.8(3) . . ?
C38 C39 H39 119.6 . . ?
C20 C25 H25 119.6 . . ?
C20 C25 C24 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C2 H2 118.4 . . ?
N2 C2 C3 123.2(3) . . ?
C3 C2 H2 118.4 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(3) . . ?
C36 C35 H35 119.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.6 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C13 C12 C11 118.1(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 H38 120.0 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.7 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C14 C19 H19 119.9 . . ?
C14 C19 C18 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 119.9(4) . . ?
C31 C32 H32 120.0 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
C6 C5 H5 117.7 . . ?
C4 C5 C6 124.6(3) . . ?
C4 C5 H5 117.7 . . ?
N7 C13 C12 124.7(4) . . ?
N7 C13 H13 117.6 . . ?
C12 C13 H13 117.6 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
F1 C49 S1 113.3(3) . . ?
F1 C49 F3 108.8(4) . . ?
F1 C49 F2 105.8(5) . . ?
F3 C49 S1 112.6(4) . . ?
F3 C49 F2 103.7(4) . . ?
F2 C49 S1 112.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?

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
Fe2 P1 C14 C15 -40.8(3) . . . . ?
Fe2 P1 C14 C19 135.8(3) . . . . ?
Fe2 P1 C20 C25 -59.9(3) . . . . ?
Fe2 P1 C20 C21 114.4(2) . . . . ?
Fe2 P1 C26 C27 -38.5(2) . . . . ?
Fe2 P2 C28 C33 5.8(3) . . . . ?
Fe2 P2 C28 C29 -171.1(2) . . . . ?
Fe2 P2 C34 C39 -108.1(2) . . . . ?
Fe2 P2 C34 C35 64.4(3) . . . . ?
Fe2 P2 C27 C26 24.0(2) . . . . ?
Fe2 C40 C44 C43 59.44(18) . . . . ?
Fe2 C40 C44 C48 -125.0(3) . . . . ?
Fe2 C40 C41 C42 -60.96(18) . . . . ?
Fe2 C44 C43 C42 61.69(18) . . . . ?
Fe2 C44 C43 C47 -123.4(3) . . . . ?
Fe2 C43 C42 C41 60.23(18) . . . . ?
Fe2 C43 C42 C46 -127.4(3) . . . . ?
Fe2 C41 C42 C43 -59.82(18) . . . . ?
Fe2 C41 C42 C46 127.8(3) . . . . ?
Fe1 N3 N4 C8 -179.9(2) . . . . ?
Fe1 N3 C7 N5 -179.84(17) . . . . ?
Fe1 N3 C7 C6 1.6(3) . . . . ?
Fe1 N2 C6 C7 0.3(3) . . . . ?
Fe1 N2 C6 C5 -178.6(3) . . . . ?
Fe1 N2 C2 C3 178.8(3) . . . . ?
P1 C14 C15 C16 -180.0(3) . . . . ?
P1 C14 C19 C18 -179.9(4) . . . . ?
P1 C20 C25 C24 174.0(3) . . . . ?
P1 C20 C21 C22 -173.5(3) . . . . ?
P1 C26 C27 P2 9.0(3) . . . . ?
P2 C28 C33 C32 -177.4(3) . . . . ?
P2 C28 C29 C30 175.8(3) . . . . ?
P2 C34 C39 C38 171.3(3) . . . . ?
P2 C34 C35 C36 -172.4(3) . . . . ?
N5 C7 C6 N2 -179.5(3) . . . . ?
N5 C7 C6 C5 -0.7(5) . . . . ?
N5 C8 C9 N7 13.1(5) . . . . ?
N5 C8 C9 C10 -165.7(3) . . . . ?
N3 N4 C8 N5 0.7(3) . . . . ?
N3 N4 C8 C9 -179.6(3) . . . . ?
N3 C7 C6 N2 -1.3(4) . . . . ?
N3 C7 C6 C5 177.5(4) . . . . ?
N2 C6 C5 C4 -0.8(7) . . . . ?
N2 C2 C3 C4 0.1(7) . . . . ?
N4 N3 C7 N5 1.1(3) . . . . ?
N4 N3 C7 C6 -177.5(2) . . . . ?
N4 C8 C9 N7 -166.6(3) . . . . ?
N4 C8 C9 C10 14.6(5) . . . . ?
C40 C44 C43 Fe2 -60.78(18) . . . . ?
C40 C44 C43 C42 0.9(3) . . . . ?
C40 C44 C43 C47 175.8(3) . . . . ?
C40 C41 C42 Fe2 61.57(18) . . . . ?
C40 C41 C42 C43 1.7(3) . . . . ?
C40 C41 C42 C46 -170.6(3) . . . . ?
N6 N5 C7 N3 -178.3(3) . . . . ?
N6 N5 C7 C6 0.1(5) . . . . ?
N6 N5 C8 N4 177.7(3) . . . . ?
N6 N5 C8 C9 -2.1(5) . . . . ?
C7 N5 C8 N4 -0.1(3) . . . . ?
C7 N5 C8 C9 -179.8(3) . . . . ?
C7 N3 N4 C8 -1.1(3) . . . . ?
C7 C6 C5 C4 -179.6(5) . . . . ?
C44 C40 C41 Fe2 59.77(18) . . . . ?
C44 C40 C41 C42 -1.2(3) . . . . ?
C44 C43 C42 Fe2 -61.85(18) . . . . ?
C44 C43 C42 C41 -1.6(3) . . . . ?
C44 C43 C42 C46 170.7(3) . . . . ?
C41 C40 C44 Fe2 -59.28(18) . . . . ?
C41 C40 C44 C43 0.2(3) . . . . ?
C41 C40 C44 C48 175.7(3) . . . . ?
C14 P1 C20 C25 75.4(3) . . . . ?
C14 P1 C20 C21 -110.2(3) . . . . ?
C14 P1 C26 C27 -165.2(2) . . . . ?
C14 C15 C16 C17 -0.6(6) . . . . ?
C14 C19 C18 C17 0.8(8) . . . . ?
C6 N2 C2 C3 0.1(5) . . . . ?
C6 C5 C4 C3 1.0(9) . . . . ?
C8 N5 C7 N3 -0.6(3) . . . . ?
C8 N5 C7 C6 177.8(3) . . . . ?
C8 C9 C10 C11 177.5(3) . . . . ?
C28 P2 C34 C39 26.4(3) . . . . ?
C28 P2 C34 C35 -161.1(3) . . . . ?
C28 P2 C27 C26 -104.5(2) . . . . ?
C28 C33 C32 C31 1.3(5) . . . . ?
C28 C29 C30 C31 1.8(6) . . . . ?
N7 C9 C10 C11 -1.3(6) . . . . ?
C20 P1 C14 C15 -175.0(3) . . . . ?
C20 P1 C14 C19 1.5(3) . . . . ?
C20 P1 C26 C27 86.8(2) . . . . ?
C20 C25 C24 C23 -0.8(6) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
O1 S1 C49 F1 48.6(4) . . . . ?
O1 S1 C49 F3 172.6(4) . . . . ?
O1 S1 C49 F2 -71.0(4) . . . . ?
C34 P2 C28 C33 -126.0(3) . . . . ?
C34 P2 C28 C29 57.1(3) . . . . ?
C34 P2 C27 C26 148.5(2) . . . . ?
C34 C39 C38 C37 1.0(6) . . . . ?
C34 C35 C36 C37 0.9(6) . . . . ?
C26 P1 C14 C15 76.1(3) . . . . ?
C26 P1 C14 C19 -107.4(3) . . . . ?
C26 P1 C20 C25 -176.9(2) . . . . ?
C26 P1 C20 C21 -2.5(3) . . . . ?
C27 P2 C28 C33 125.0(3) . . . . ?
C27 P2 C28 C29 -52.0(3) . . . . ?
C27 P2 C34 C39 133.4(3) . . . . ?
C27 P2 C34 C35 -54.1(3) . . . . ?
C9 N7 C13 C12 -0.2(6) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C33 C28 C29 C30 -1.2(5) . . . . ?
C33 C32 C31 C30 -0.8(6) . . . . ?
C39 C34 C35 C36 0.4(5) . . . . ?
C39 C38 C37 C36 0.3(7) . . . . ?
C25 C20 C21 C22 0.9(5) . . . . ?
C25 C24 C23 C22 1.6(6) . . . . ?
C15 C14 C19 C18 -3.4(6) . . . . ?
C15 C16 C17 C18 -2.1(7) . . . . ?
C45 C40 C44 Fe2 127.7(3) . . . . ?
C45 C40 C44 C43 -172.8(3) . . . . ?
C45 C40 C44 C48 2.7(5) . . . . ?
C45 C40 C41 Fe2 -127.3(3) . . . . ?
C45 C40 C41 C42 171.8(3) . . . . ?
C2 N2 C6 C7 179.2(3) . . . . ?
C2 N2 C6 C5 0.2(4) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C21 C20 C25 C24 -0.5(5) . . . . ?
C21 C22 C23 C24 -1.2(6) . . . . ?
C35 C34 C39 C38 -1.3(5) . . . . ?
C35 C36 C37 C38 -1.2(7) . . . . ?
C47 C43 C42 Fe2 123.3(3) . . . . ?
C47 C43 C42 C41 -176.4(3) . . . . ?
C47 C43 C42 C46 -4.1(5) . . . . ?
C29 C28 C33 C32 -0.4(5) . . . . ?
C29 C30 C31 C32 -0.8(7) . . . . ?
O3 S1 C49 F1 172.3(4) . . . . ?
O3 S1 C49 F3 -63.8(4) . . . . ?
O3 S1 C49 F2 52.7(5) . . . . ?
C48 C44 C43 Fe2 123.7(3) . . . . ?
C48 C44 C43 C42 -174.6(3) . . . . ?
C48 C44 C43 C47 0.3(5) . . . . ?
O2 S1 C49 F1 -67.5(4) . . . . ?
O2 S1 C49 F3 56.4(4) . . . . ?
O2 S1 C49 F2 172.9(4) . . . . ?
C16 C17 C18 C19 2.0(8) . . . . ?
C19 C14 C15 C16 3.3(5) . . . . ?
C11 C12 C13 N7 -1.6(7) . . . . ?
C13 N7 C9 C8 -177.2(3) . . . . ?
C13 N7 C9 C10 1.6(5) . . . . ?
C13 C12 C11 C10 1.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.428
_oxdiff_exptl_absorpt_empirical_full_min 0.793
####################################################################### 
# 
# 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_Cp5Fe
_database_code_depnum_ccdc_archive 'CCDC 2313062'
loop_
_audit_author_name
_audit_author_address
'huang Yingying'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-12-09 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
_audit_creation_date             2023-12-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H98 Fe3 N14 P4, 2(C F3 O3 S)'
_chemical_formula_sum            'C100 H98 F6 Fe3 N14 O6 P4 S2'
_chemical_formula_weight         2061.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Fe P F S'
_chemical_oxdiff_usercomment     'C H O N Fe P F S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   12.00670(10)
_cell_length_b                   14.40640(10)
_cell_length_c                   15.52430(10)
_cell_angle_alpha                71.0090(10)
_cell_angle_beta                 84.4960(10)
_cell_angle_gamma                81.4470(10)
_cell_volume                     2507.65(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17977
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.5350
_cell_measurement_theta_min      2.8400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.412
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.202
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31325
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         54.820
_diffrn_reflns_theta_min         2.842
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     72.00  98.00   0.50    0.05    --   73.53  60.00-172.00   52
  2  ω    103.00 141.00   0.50    0.05    --   73.53  60.00-172.00   76
  3  ω     79.00 147.00   0.50    0.05    --   73.53 125.00 -60.00  136
  4  ω     79.00 127.00   0.50    0.05    --   73.53 125.00  60.00   96
  5  ω     99.00 125.00   0.50    0.05    --   73.53  38.00  90.00   52
  6  ω      1.00  65.00   0.50    0.05    --   73.53 -60.00  48.00  128
  7  ω     25.00  95.00   0.50    0.05    --   73.53-125.00 150.00  140
  8  ω     21.00 101.00   0.50    0.05    --   73.53-125.00  30.00  160
  9  ω      9.00 106.00   0.50    0.05    --   73.53 -99.00  30.00  194
 10  ω     42.00 103.00   0.50    0.05    --   73.53-125.00 -90.00  122
 11  ω   -148.00 -63.00   0.50    0.05    --  -74.78 -60.00  48.00  170
 12  ω   -148.00 -81.00   0.50    0.05    --  -74.78-125.00 120.00  134
 13  ω   -108.00 -83.00   0.50    0.05    --  -74.78-125.00-120.00   50
 14  ω   -142.00 -82.00   0.50    0.05    --  -74.78-125.00-180.00  120
 15  ω    -73.00   8.00   0.50    0.05    --   -0.62 -60.00  48.00  162
 16  ω    -14.00  65.00   0.50    0.05    --   -0.62  60.00-172.00  158
 17  ω     15.00  54.00   0.50    0.05    --   -0.62  38.00 -30.00   78
 18  ω    -33.00  -8.00   0.50    0.05    --  -74.78  60.00-172.00   50
 19  ω    -71.00  -6.00   0.50    0.05    --  -74.78  38.00-180.00  130
 20  ω    -67.00 -42.00   0.50    0.05    --  -74.78  60.00-172.00   50
 21  ω    -90.00 -43.00   0.50    0.05    --  -74.78 125.00 -90.00   94
 22  ω    -73.00 -22.00   0.50    0.05    --  -74.78 125.00-150.00  102
 23  ω   -109.00 -33.00   0.50    0.05    --  -74.78 125.00 150.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1016092000
_diffrn_orient_matrix_UB_12      -0.0003550000
_diffrn_orient_matrix_UB_13      -0.0286384000
_diffrn_orient_matrix_UB_21      -0.0486261000
_diffrn_orient_matrix_UB_22      0.0442934000
_diffrn_orient_matrix_UB_23      0.0601808000
_diffrn_orient_matrix_UB_31      0.0081295000
_diffrn_orient_matrix_UB_32      0.0886335000
_diffrn_orient_matrix_UB_33      -0.0624714000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8307
_reflns_number_total             9481
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         9481
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²+2.3765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1549
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H6A-H5
 2.35 with sigma of 0.01
 N7-H6B
 2.35 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C50) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B)
4.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C35(H35), C25(H25), C33(H33), C15(H15), C21(H21), C19(H19),
 C36(H36), C38(H38), C2(H2), C37(H37), C32(H32), C29(H29), C22(H22), C17(H17),
 C16(H16), C18(H18), C31(H31), C24(H24), C23(H23), C30(H30), C3(H3), C5(H5),
 C12(H12), C10(H10), C4(H4), C13(H13), C11(H11)
4.c X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
4.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C45(H45A,H45B,H45C)
;
_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 0.500000 0.000000 0.500000 0.03334(15) Uani 1 2 d S . P . .
Fe2 Fe 0.36139(3) 0.36511(3) 0.36235(3) 0.03276(13) Uani 1 1 d . . . . .
P2 P 0.34365(6) 0.33273(5) 0.23616(5) 0.03669(18) Uani 1 1 d . . . . .
P1 P 0.19114(6) 0.31856(5) 0.39491(5) 0.03678(18) Uani 1 1 d . . . . .
S1 S 0.07246(14) 0.11985(12) 0.15925(10) 0.0968(4) Uani 1 1 d . . . . .
N1 N 0.4510(2) 0.15037(18) 0.44125(17) 0.0413(6) Uani 1 1 d . . . . .
N2 N 0.6756(2) 0.03278(18) 0.48302(18) 0.0423(6) Uani 1 1 d . . . . .
N3 N 0.5297(2) 0.03023(19) 0.62402(17) 0.0426(6) Uani 1 1 d . . . . .
N4 N 0.4662(2) 0.0402(2) 0.69967(18) 0.0494(7) Uani 1 1 d . . . . .
C34 C 0.4730(3) 0.3010(2) 0.1743(2) 0.0414(7) Uani 1 1 d . . . . .
N5 N 0.6341(3) 0.0827(2) 0.70077(18) 0.0486(6) Uani 1 1 d . . . . .
C41 C 0.5206(3) 0.4054(2) 0.3684(2) 0.0464(7) Uani 1 1 d . . . . .
C7 C 0.6299(3) 0.0569(2) 0.6251(2) 0.0406(7) Uani 1 1 d . . . . .
C28 C 0.2594(3) 0.4204(2) 0.1449(2) 0.0442(7) Uani 1 1 d . . . . .
C26 C 0.1971(3) 0.2098(2) 0.3557(2) 0.0411(7) Uani 1 1 d . . . . .
H26A H 0.228040 0.151135 0.402633 0.049 Uiso 1 1 calc R U . . .
H26B H 0.121237 0.200892 0.346117 0.049 Uiso 1 1 calc R U . . .
C1 C 0.4158(2) 0.2328(2) 0.41006(19) 0.0358(6) Uani 1 1 d . . . . .
C39 C 0.5429(3) 0.2135(3) 0.2123(2) 0.0558(9) Uani 1 1 d . . . . .
H39 H 0.519801 0.168259 0.266661 0.067 Uiso 1 1 calc R U . . .
C42 C 0.4579(3) 0.4853(2) 0.3051(2) 0.0489(8) Uani 1 1 d . . . . .
C20 C 0.0669(3) 0.3998(2) 0.3423(2) 0.0432(7) Uani 1 1 d . . . . .
C43 C 0.3604(3) 0.5174(2) 0.3515(2) 0.0485(8) Uani 1 1 d . . . . .
N6 N 0.7247(3) 0.1166(3) 0.7284(2) 0.0726(10) Uani 1 1 d . . . . .
H6A H 0.786476 0.122781 0.695276 0.087 Uiso 1 1 calc DR U . . .
H6B H 0.718100 0.131002 0.778354 0.087 Uiso 1 1 calc DR U . . .
C35 C 0.5107(3) 0.3663(3) 0.0930(2) 0.0534(8) Uani 1 1 d . . . . .
H35 H 0.464820 0.424543 0.065456 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1390(3) 0.2685(2) 0.5142(2) 0.0438(7) Uani 1 1 d . . . . .
C40 C 0.4619(3) 0.3895(2) 0.4550(2) 0.0476(8) Uani 1 1 d . . . . .
C6 C 0.7139(3) 0.0599(2) 0.5495(2) 0.0436(7) Uani 1 1 d . . . . .
C25 C 0.0336(3) 0.4871(3) 0.3633(3) 0.0549(8) Uani 1 1 d . . . . .
H25 H 0.072361 0.501437 0.405526 0.066 Uiso 1 1 calc R U . . .
C27 C 0.2694(3) 0.2212(2) 0.2672(2) 0.0471(7) Uani 1 1 d . . . . .
H27A H 0.221785 0.226360 0.218324 0.057 Uiso 1 1 calc R U . . .
H27B H 0.324375 0.162931 0.274416 0.057 Uiso 1 1 calc R U . . .
C33 C 0.2098(3) 0.5096(2) 0.1539(2) 0.0505(8) Uani 1 1 d . . . . .
H33 H 0.222724 0.526662 0.204606 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2156(3) 0.2210(3) 0.5805(2) 0.0592(9) Uani 1 1 d . . . . .
H15 H 0.292459 0.218647 0.564969 0.071 Uiso 1 1 calc R U . . .
C44 C 0.3625(3) 0.4576(2) 0.4446(2) 0.0470(7) Uani 1 1 d . . . . .
C21 C 0.0052(3) 0.3788(3) 0.2810(2) 0.0532(8) Uani 1 1 d . . . . .
H21 H 0.025746 0.320645 0.266457 0.064 Uiso 1 1 calc R U . . .
C19 C 0.0246(3) 0.2714(3) 0.5395(3) 0.0568(9) Uani 1 1 d . . . . .
H19 H -0.028565 0.303117 0.496155 0.068 Uiso 1 1 calc R U . . .
C36 C 0.6146(3) 0.3467(3) 0.0525(3) 0.0654(10) Uani 1 1 d . . . . .
H36 H 0.638435 0.391953 -0.001511 0.078 Uiso 1 1 calc R U . . .
C8 C 0.5305(3) 0.0710(2) 0.7454(2) 0.0504(8) Uani 1 1 d . . . . .
C38 C 0.6462(4) 0.1929(3) 0.1702(3) 0.0676(11) Uani 1 1 d . . . . .
H38 H 0.690828 0.133156 0.195263 0.081 Uiso 1 1 calc R U . . .
C2 C 0.7428(3) 0.0352(3) 0.4092(2) 0.0544(8) Uani 1 1 d . . . . .
H2 H 0.716989 0.016234 0.363566 0.065 Uiso 1 1 calc R U . . .
C37 C 0.6830(4) 0.2609(3) 0.0913(3) 0.0678(11) Uani 1 1 d . . . . .
H37 H 0.753949 0.248590 0.064511 0.081 Uiso 1 1 calc R U . . .
C32 C 0.1402(3) 0.5746(3) 0.0871(3) 0.0652(11) Uani 1 1 d . . . . .
H32 H 0.106880 0.634752 0.093293 0.078 Uiso 1 1 calc R U . . .
N7 N 0.5518(4) 0.1519(3) 0.8542(2) 0.0906(13) Uani 1 1 d D . . . .
C29 C 0.2379(4) 0.3958(3) 0.0693(3) 0.0638(10) Uani 1 1 d . . . . .
H29 H 0.270018 0.335515 0.062697 0.077 Uiso 1 1 calc R U . . .
C22 C -0.0864(3) 0.4439(3) 0.2414(3) 0.0665(10) Uani 1 1 d . . . . .
H22 H -0.127628 0.428632 0.201165 0.080 Uiso 1 1 calc R U . . .
C17 C 0.0667(4) 0.1796(3) 0.6945(3) 0.0718(12) Uani 1 1 d . . . . .
H17 H 0.042684 0.149731 0.754680 0.086 Uiso 1 1 calc R U . . .
C16 C 0.1788(4) 0.1767(3) 0.6703(3) 0.0735(12) Uani 1 1 d . . . . .
H16 H 0.231267 0.144724 0.714153 0.088 Uiso 1 1 calc R U . . .
C47 C 0.4966(4) 0.5379(3) 0.2085(3) 0.0785(13) Uani 1 1 d . . . . .
H47A H 0.550320 0.493661 0.186186 0.118 Uiso 1 1 calc R U . . .
H47B H 0.531197 0.594369 0.207156 0.118 Uiso 1 1 calc R U . . .
H47C H 0.432964 0.559276 0.170740 0.118 Uiso 1 1 calc R U . . .
C18 C -0.0103(4) 0.2266(3) 0.6302(3) 0.0685(11) Uani 1 1 d . . . . .
H18 H -0.086885 0.228778 0.646939 0.082 Uiso 1 1 calc R U . . .
C46 C 0.6328(3) 0.3522(3) 0.3497(4) 0.0747(12) Uani 1 1 d . . . . .
H46A H 0.639759 0.285302 0.390092 0.112 Uiso 1 1 calc R U . . .
H46B H 0.691936 0.385258 0.359380 0.112 Uiso 1 1 calc R U . . .
H46C H 0.638482 0.351971 0.287662 0.112 Uiso 1 1 calc R U . . .
C9 C 0.4927(4) 0.0956(3) 0.8298(2) 0.0674(11) Uani 1 1 d . . . . .
C48 C 0.2829(4) 0.6129(3) 0.3156(4) 0.0780(14) Uani 1 1 d . . . . .
H48A H 0.303251 0.644332 0.252516 0.117 Uiso 1 1 calc R U . . .
H48B H 0.289972 0.656067 0.350023 0.117 Uiso 1 1 calc R U . . .
H48C H 0.206362 0.598804 0.321345 0.117 Uiso 1 1 calc R U . . .
C31 C 0.1211(4) 0.5495(4) 0.0129(3) 0.0763(13) Uani 1 1 d . . . . .
H31 H 0.075420 0.593049 -0.031852 0.092 Uiso 1 1 calc R U . . .
C24 C -0.0566(3) 0.5526(3) 0.3218(3) 0.0680(11) Uani 1 1 d . . . . .
H24 H -0.076823 0.611631 0.334747 0.082 Uiso 1 1 calc R U . . .
C49 C 0.2833(4) 0.4735(4) 0.5208(3) 0.0775(13) Uani 1 1 d . . . . .
H49A H 0.215163 0.513237 0.496106 0.116 Uiso 1 1 calc R U . . .
H49B H 0.318293 0.506651 0.553493 0.116 Uiso 1 1 calc R U . . .
H49C H 0.265689 0.410692 0.561558 0.116 Uiso 1 1 calc R U . . .
C23 C -0.1168(4) 0.5303(4) 0.2610(3) 0.0765(13) Uani 1 1 d . . . . .
H23 H -0.177804 0.574160 0.233448 0.092 Uiso 1 1 calc R U . . .
C45 C 0.5051(4) 0.3199(3) 0.5441(3) 0.0751(13) Uani 1 1 d . . . . .
H45A H 0.442539 0.297238 0.585061 0.113 Uiso 1 1 calc R U . . .
H45B H 0.548271 0.353724 0.570535 0.113 Uiso 1 1 calc R U . . .
H45C H 0.552039 0.264237 0.533406 0.113 Uiso 1 1 calc R U . . .
C30 C 0.1688(4) 0.4608(4) 0.0039(3) 0.0800(13) Uani 1 1 d . . . . .
H30 H 0.154667 0.444034 -0.046637 0.096 Uiso 1 1 calc R U . . .
O3 O 0.0057(5) 0.2099(4) 0.1655(5) 0.166(2) Uani 1 1 d . . . . .
C3 C 0.8489(4) 0.0645(4) 0.3973(3) 0.0794(13) Uani 1 1 d . . . . .
H3 H 0.893220 0.066458 0.344401 0.095 Uiso 1 1 calc R U . . .
C5 C 0.8221(3) 0.0875(4) 0.5367(3) 0.0764(12) Uani 1 1 d . . . . .
H5 H 0.849275 0.104820 0.582751 0.092 Uiso 1 1 calc DR U . . .
C12 C 0.4228(8) 0.1445(6) 0.9806(4) 0.126(3) Uani 1 1 d . . . . .
H12 H 0.400593 0.162772 1.032492 0.151 Uiso 1 1 calc R U . . .
C10 C 0.3956(5) 0.0608(4) 0.8780(3) 0.0903(15) Uani 1 1 d . . . . .
H10 H 0.355651 0.021392 0.858487 0.108 Uiso 1 1 calc R U . . .
C4 C 0.8871(4) 0.0904(4) 0.4647(4) 0.0933(16) Uani 1 1 d . . . . .
H4 H 0.958653 0.109843 0.459247 0.112 Uiso 1 1 calc R U . . .
O1 O 0.1841(5) 0.1292(6) 0.1176(5) 0.204(4) Uani 1 1 d . . . . .
C13 C 0.5174(8) 0.1756(5) 0.9300(4) 0.123(3) Uani 1 1 d . . . . .
H13 H 0.559237 0.214476 0.948531 0.147 Uiso 1 1 calc R U . . .
C11 C 0.3602(7) 0.0862(6) 0.9552(4) 0.120(2) Uani 1 1 d . . . . .
H11 H 0.295566 0.064512 0.989200 0.144 Uiso 1 1 calc R U . . .
O2 O 0.0779(5) 0.0480(5) 0.2427(3) 0.155(2) Uani 1 1 d . . . . .
F3 F -0.0976(5) 0.0587(5) 0.1303(6) 0.229(3) Uani 1 1 d . . . . .
F1 F 0.0622(6) 0.0017(6) 0.0759(6) 0.271(5) Uani 1 1 d . . . . .
F2 F -0.0123(8) 0.1476(5) 0.0097(4) 0.259(4) Uani 1 1 d . . . . .
C50 C 0.0033(10) 0.0794(8) 0.0914(8) 0.163(3) Uani 1 1 d . 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 N1 2.076(2) 2_656 ?
Fe1 N1 2.076(2) . ?
Fe1 N2 2.201(3) 2_656 ?
Fe1 N2 2.201(3) . ?
Fe1 N3 2.179(3) . ?
Fe1 N3 2.179(3) 2_656 ?
Fe2 P2 2.1921(8) . ?
Fe2 P1 2.2074(8) . ?
Fe2 C41 2.097(3) . ?
Fe2 C1 1.847(3) . ?
Fe2 C42 2.128(3) . ?
Fe2 C43 2.143(3) . ?
Fe2 C40 2.107(3) . ?
Fe2 C44 2.126(3) . ?
P2 C34 1.826(3) . ?
P2 C28 1.832(3) . ?
P2 C27 1.857(3) . ?
P1 C26 1.847(3) . ?
P1 C20 1.832(3) . ?
P1 C14 1.840(3) . ?
S1 O3 1.447(5) . ?
S1 O1 1.437(5) . ?
S1 O2 1.371(5) . ?
S1 C50 1.688(11) . ?
N1 C1 1.157(4) . ?
N2 C6 1.356(4) . ?
N2 C2 1.331(4) . ?
N3 N4 1.374(4) . ?
N3 C7 1.319(4) . ?
N4 C8 1.307(5) . ?
C34 C39 1.392(5) . ?
C34 C35 1.388(4) . ?
N5 C7 1.349(4) . ?
N5 N6 1.410(4) . ?
N5 C8 1.371(5) . ?
C41 C42 1.415(5) . ?
C41 C40 1.422(5) . ?
C41 C46 1.500(5) . ?
C7 C6 1.466(4) . ?
C28 C33 1.378(5) . ?
C28 C29 1.387(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.528(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.383(5) . ?
C42 C43 1.414(5) . ?
C42 C47 1.507(5) . ?
C20 C25 1.392(5) . ?
C20 C21 1.391(5) . ?
C43 C44 1.421(5) . ?
C43 C48 1.513(5) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
C35 H35 0.9300 . ?
C35 C36 1.375(5) . ?
C14 C15 1.382(5) . ?
C14 C19 1.391(5) . ?
C40 C44 1.414(5) . ?
C40 C45 1.506(5) . ?
C6 C5 1.392(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.383(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C32 1.397(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(5) . ?
C44 C49 1.501(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.396(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.368(6) . ?
C8 C9 1.479(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.379(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(6) . ?
C37 H37 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.362(7) . ?
N7 C9 1.315(6) . ?
N7 C13 1.341(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.361(6) . ?
C17 C18 1.364(6) . ?
C16 H16 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C18 H18 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C9 C10 1.389(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C30 1.365(7) . ?
C24 H24 0.9300 . ?
C24 C23 1.382(7) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C23 H23 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C30 H30 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.357(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.293(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.364(10) . ?
C12 C11 1.373(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(7) . ?
C4 H4 0.9300 . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
F3 C50 1.331(11) . ?
F1 C50 1.312(11) . ?
F2 C50 1.337(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 2_656 . ?
N1 Fe1 N2 92.09(10) . 2_656 ?
N1 Fe1 N2 87.92(10) 2_656 2_656 ?
N1 Fe1 N2 87.92(10) . . ?
N1 Fe1 N2 92.08(10) 2_656 . ?
N1 Fe1 N3 91.81(10) 2_656 . ?
N1 Fe1 N3 88.19(10) . . ?
N1 Fe1 N3 88.19(10) 2_656 2_656 ?
N1 Fe1 N3 91.81(10) . 2_656 ?
N2 Fe1 N2 180.0 . 2_656 ?
N3 Fe1 N2 105.12(10) 2_656 . ?
N3 Fe1 N2 105.12(10) . 2_656 ?
N3 Fe1 N2 74.88(10) 2_656 2_656 ?
N3 Fe1 N2 74.88(10) . . ?
N3 Fe1 N3 180.0 . 2_656 ?
P2 Fe2 P1 82.33(3) . . ?
C41 Fe2 P2 112.48(10) . . ?
C41 Fe2 P1 164.75(10) . . ?
C41 Fe2 C42 39.14(13) . . ?
C41 Fe2 C43 65.55(13) . . ?
C41 Fe2 C40 39.55(14) . . ?
C41 Fe2 C44 66.00(13) . . ?
C1 Fe2 P2 86.05(9) . . ?
C1 Fe2 P1 86.59(9) . . ?
C1 Fe2 C41 90.74(13) . . ?
C1 Fe2 C42 127.00(13) . . ?
C1 Fe2 C43 151.40(13) . . ?
C1 Fe2 C40 86.41(12) . . ?
C1 Fe2 C44 118.10(13) . . ?
C42 Fe2 P2 97.61(10) . . ?
C42 Fe2 P1 146.40(10) . . ?
C42 Fe2 C43 38.67(14) . . ?
C43 Fe2 P2 116.93(10) . . ?
C43 Fe2 P1 111.93(10) . . ?
C40 Fe2 P2 150.85(11) . . ?
C40 Fe2 P1 125.23(10) . . ?
C40 Fe2 C42 65.39(13) . . ?
C40 Fe2 C43 65.18(12) . . ?
C40 Fe2 C44 39.02(13) . . ?
C44 Fe2 P2 155.47(10) . . ?
C44 Fe2 P1 102.18(9) . . ?
C44 Fe2 C42 65.23(13) . . ?
C44 Fe2 C43 38.88(13) . . ?
C34 P2 Fe2 117.34(11) . . ?
C34 P2 C28 102.58(14) . . ?
C34 P2 C27 104.30(15) . . ?
C28 P2 Fe2 120.88(11) . . ?
C28 P2 C27 102.26(16) . . ?
C27 P2 Fe2 107.41(10) . . ?
C26 P1 Fe2 105.14(10) . . ?
C20 P1 Fe2 121.36(10) . . ?
C20 P1 C26 103.99(15) . . ?
C20 P1 C14 101.83(15) . . ?
C14 P1 Fe2 120.55(11) . . ?
C14 P1 C26 101.12(14) . . ?
O3 S1 C50 106.0(5) . . ?
O1 S1 O3 116.4(4) . . ?
O1 S1 C50 105.6(5) . . ?
O2 S1 O3 111.2(4) . . ?
O2 S1 O1 109.5(5) . . ?
O2 S1 C50 107.5(5) . . ?
C1 N1 Fe1 175.1(3) . . ?
C6 N2 Fe1 117.1(2) . . ?
C2 N2 Fe1 124.4(2) . . ?
C2 N2 C6 118.2(3) . . ?
N4 N3 Fe1 136.3(2) . . ?
C7 N3 Fe1 114.5(2) . . ?
C7 N3 N4 108.6(3) . . ?
C8 N4 N3 106.6(3) . . ?
C39 C34 P2 120.3(2) . . ?
C35 C34 P2 121.8(2) . . ?
C35 C34 C39 117.6(3) . . ?
C7 N5 N6 127.8(3) . . ?
C7 N5 C8 105.7(3) . . ?
C8 N5 N6 126.4(3) . . ?
C42 C41 Fe2 71.60(18) . . ?
C42 C41 C40 107.4(3) . . ?
C42 C41 C46 126.5(4) . . ?
C40 C41 Fe2 70.60(18) . . ?
C40 C41 C46 125.9(3) . . ?
C46 C41 Fe2 126.8(2) . . ?
N3 C7 N5 108.9(3) . . ?
N3 C7 C6 121.0(3) . . ?
N5 C7 C6 130.0(3) . . ?
C33 C28 P2 119.8(3) . . ?
C33 C28 C29 119.0(3) . . ?
C29 C28 P2 121.0(3) . . ?
P1 C26 H26A 109.3 . . ?
P1 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 P1 111.8(2) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
N1 C1 Fe2 178.6(3) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.9(3) . . ?
C38 C39 H39 119.6 . . ?
C41 C42 Fe2 69.26(17) . . ?
C41 C42 C47 125.9(4) . . ?
C43 C42 Fe2 71.26(18) . . ?
C43 C42 C41 108.5(3) . . ?
C43 C42 C47 125.0(4) . . ?
C47 C42 Fe2 132.4(3) . . ?
C25 C20 P1 118.8(3) . . ?
C21 C20 P1 122.7(3) . . ?
C21 C20 C25 118.5(3) . . ?
C42 C43 Fe2 70.08(17) . . ?
C42 C43 C44 107.9(3) . . ?
C42 C43 C48 126.0(4) . . ?
C44 C43 Fe2 69.89(17) . . ?
C44 C43 C48 124.5(4) . . ?
C48 C43 Fe2 136.7(2) . . ?
N5 N6 H6A 120.0 . . ?
N5 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(3) . . ?
C36 C35 H35 119.3 . . ?
C15 C14 P1 119.1(3) . . ?
C15 C14 C19 118.5(3) . . ?
C19 C14 P1 122.3(3) . . ?
C41 C40 Fe2 69.85(18) . . ?
C41 C40 C45 125.5(4) . . ?
C44 C40 Fe2 71.20(18) . . ?
C44 C40 C41 108.4(3) . . ?
C44 C40 C45 125.8(4) . . ?
C45 C40 Fe2 129.8(2) . . ?
N2 C6 C7 112.3(3) . . ?
N2 C6 C5 117.8(3) . . ?
C5 C6 C7 129.9(3) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.5(4) . . ?
C24 C25 H25 119.8 . . ?
P2 C27 H27A 109.4 . . ?
P2 C27 H27B 109.4 . . ?
C26 C27 P2 111.2(2) . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C28 C33 H33 119.9 . . ?
C28 C33 C32 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C43 C44 Fe2 71.23(18) . . ?
C43 C44 C49 126.1(3) . . ?
C40 C44 Fe2 69.78(18) . . ?
C40 C44 C43 107.8(3) . . ?
C40 C44 C49 125.5(4) . . ?
C49 C44 Fe2 131.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C14 C19 H19 120.1 . . ?
C14 C19 C18 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
N4 C8 N5 110.1(3) . . ?
N4 C8 C9 124.2(4) . . ?
N5 C8 C9 125.6(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.1(4) . . ?
C37 C38 H38 120.0 . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 122.9(4) . . ?
C3 C2 H2 118.5 . . ?
C36 C37 C38 119.6(4) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.9(4) . . ?
C31 C32 H32 120.1 . . ?
C9 N7 C13 118.2(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.6 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C9 C8 117.8(4) . . ?
N7 C9 C10 123.2(4) . . ?
C10 C9 C8 119.0(4) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24 119.9 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
C6 C5 H5 118.0 . . ?
C4 C5 C6 124.0(4) . . ?
C4 C5 H5 118.0 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(6) . . ?
C11 C12 H12 119.9 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.3(6) . . ?
C11 C10 H10 120.9 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 H4 120.7 . . ?
N7 C13 C12 121.9(7) . . ?
N7 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C12 C11 C10 118.2(7) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
F3 C50 S1 109.4(8) . . ?
F3 C50 F2 108.0(10) . . ?
F1 C50 S1 110.4(8) . . ?
F1 C50 F3 111.0(10) . . ?
F1 C50 F2 106.2(10) . . ?
F2 C50 S1 111.8(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 N2 C6 C7 3.2(3) . . . . ?
Fe1 N2 C6 C5 -175.7(3) . . . . ?
Fe1 N2 C2 C3 174.1(3) . . . . ?
Fe1 N3 N4 C8 -172.1(2) . . . . ?
Fe1 N3 C7 N5 174.12(19) . . . . ?
Fe1 N3 C7 C6 -3.0(4) . . . . ?
Fe2 P2 C34 C39 66.6(3) . . . . ?
Fe2 P2 C34 C35 -106.9(3) . . . . ?
Fe2 P2 C28 C33 2.5(3) . . . . ?
Fe2 P2 C28 C29 -173.0(3) . . . . ?
Fe2 P2 C27 C26 25.2(3) . . . . ?
Fe2 P1 C26 C27 -37.3(2) . . . . ?
Fe2 P1 C20 C25 -66.4(3) . . . . ?
Fe2 P1 C20 C21 112.5(3) . . . . ?
Fe2 P1 C14 C15 -27.6(3) . . . . ?
Fe2 P1 C14 C19 156.4(2) . . . . ?
Fe2 C41 C42 C43 60.7(2) . . . . ?
Fe2 C41 C42 C47 -128.1(3) . . . . ?
Fe2 C41 C40 C44 -61.1(2) . . . . ?
Fe2 C41 C40 C45 125.1(3) . . . . ?
Fe2 C42 C43 C44 59.9(2) . . . . ?
Fe2 C42 C43 C48 -133.9(3) . . . . ?
Fe2 C43 C44 C40 60.5(2) . . . . ?
Fe2 C43 C44 C49 -128.0(4) . . . . ?
Fe2 C40 C44 C43 -61.4(2) . . . . ?
Fe2 C40 C44 C49 127.0(3) . . . . ?
P2 C34 C39 C38 -173.8(3) . . . . ?
P2 C34 C35 C36 172.2(3) . . . . ?
P2 C28 C33 C32 -176.3(3) . . . . ?
P2 C28 C29 C30 176.3(3) . . . . ?
P1 C26 C27 P2 7.8(3) . . . . ?
P1 C20 C25 C24 177.0(3) . . . . ?
P1 C20 C21 C22 -178.4(3) . . . . ?
P1 C14 C15 C16 -175.8(3) . . . . ?
P1 C14 C19 C18 175.9(3) . . . . ?
N2 C6 C5 C4 1.3(7) . . . . ?
N2 C2 C3 C4 1.2(7) . . . . ?
N3 N4 C8 N5 0.8(4) . . . . ?
N3 N4 C8 C9 177.1(3) . . . . ?
N3 C7 C6 N2 -0.1(4) . . . . ?
N3 C7 C6 C5 178.6(4) . . . . ?
N4 N3 C7 N5 1.0(3) . . . . ?
N4 N3 C7 C6 -176.1(3) . . . . ?
N4 C8 C9 N7 -160.4(4) . . . . ?
N4 C8 C9 C10 17.9(6) . . . . ?
C34 P2 C28 C33 -130.5(3) . . . . ?
C34 P2 C28 C29 54.0(3) . . . . ?
C34 P2 C27 C26 150.4(2) . . . . ?
C34 C39 C38 C37 2.3(7) . . . . ?
C34 C35 C36 C37 0.8(7) . . . . ?
N5 C7 C6 N2 -176.6(3) . . . . ?
N5 C7 C6 C5 2.2(6) . . . . ?
N5 C8 C9 N7 15.3(6) . . . . ?
N5 C8 C9 C10 -166.5(4) . . . . ?
C41 C42 C43 Fe2 -59.5(2) . . . . ?
C41 C42 C43 C44 0.4(3) . . . . ?
C41 C42 C43 C48 166.6(3) . . . . ?
C41 C40 C44 Fe2 60.2(2) . . . . ?
C41 C40 C44 C43 -1.2(3) . . . . ?
C41 C40 C44 C49 -172.7(3) . . . . ?
C7 N3 N4 C8 -1.1(3) . . . . ?
C7 N5 C8 N4 -0.3(4) . . . . ?
C7 N5 C8 C9 -176.4(3) . . . . ?
C7 C6 C5 C4 -177.4(5) . . . . ?
C28 P2 C34 C39 -158.3(3) . . . . ?
C28 P2 C34 C35 28.1(3) . . . . ?
C28 P2 C27 C26 -103.0(3) . . . . ?
C28 C33 C32 C31 0.1(6) . . . . ?
C28 C29 C30 C31 0.0(7) . . . . ?
C26 P1 C20 C25 175.8(3) . . . . ?
C26 P1 C20 C21 -5.3(3) . . . . ?
C26 P1 C14 C15 87.6(3) . . . . ?
C26 P1 C14 C19 -88.5(3) . . . . ?
C39 C34 C35 C36 -1.5(6) . . . . ?
C39 C38 C37 C36 -3.0(7) . . . . ?
C42 C41 C40 Fe2 62.5(2) . . . . ?
C42 C41 C40 C44 1.5(3) . . . . ?
C42 C41 C40 C45 -172.4(3) . . . . ?
C42 C43 C44 Fe2 -60.0(2) . . . . ?
C42 C43 C44 C40 0.5(3) . . . . ?
C42 C43 C44 C49 172.0(3) . . . . ?
C20 P1 C26 C27 91.2(2) . . . . ?
C20 P1 C14 C15 -165.4(3) . . . . ?
C20 P1 C14 C19 18.5(3) . . . . ?
C20 C25 C24 C23 2.0(6) . . . . ?
C20 C21 C22 C23 0.9(6) . . . . ?
N6 N5 C7 N3 -179.4(3) . . . . ?
N6 N5 C7 C6 -2.6(5) . . . . ?
N6 N5 C8 N4 178.6(3) . . . . ?
N6 N5 C8 C9 2.5(5) . . . . ?
C35 C34 C39 C38 0.0(6) . . . . ?
C35 C36 C37 C38 1.5(7) . . . . ?
C14 P1 C26 C27 -163.5(2) . . . . ?
C14 P1 C20 C25 71.0(3) . . . . ?
C14 P1 C20 C21 -110.1(3) . . . . ?
C14 C15 C16 C17 -0.3(7) . . . . ?
C14 C19 C18 C17 -0.1(6) . . . . ?
C40 C41 C42 Fe2 -61.9(2) . . . . ?
C40 C41 C42 C43 -1.1(3) . . . . ?
C40 C41 C42 C47 170.0(3) . . . . ?
C6 N2 C2 C3 -0.4(5) . . . . ?
C6 C5 C4 C3 -0.5(9) . . . . ?
C25 C20 C21 C22 0.5(5) . . . . ?
C25 C24 C23 C22 -0.5(7) . . . . ?
C27 P2 C34 C39 -52.0(3) . . . . ?
C27 P2 C34 C35 134.4(3) . . . . ?
C27 P2 C28 C33 121.6(3) . . . . ?
C27 P2 C28 C29 -53.9(3) . . . . ?
C33 C28 C29 C30 0.8(6) . . . . ?
C33 C32 C31 C30 0.7(7) . . . . ?
C15 C14 C19 C18 -0.2(5) . . . . ?
C21 C20 C25 C24 -1.9(5) . . . . ?
C21 C22 C23 C24 -0.9(7) . . . . ?
C19 C14 C15 C16 0.4(6) . . . . ?
C8 N5 C7 N3 -0.5(3) . . . . ?
C8 N5 C7 C6 176.3(3) . . . . ?
C8 C9 C10 C11 -178.5(5) . . . . ?
C2 N2 C6 C7 178.1(3) . . . . ?
C2 N2 C6 C5 -0.8(5) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C32 C31 C30 C29 -0.7(7) . . . . ?
N7 C9 C10 C11 -0.4(8) . . . . ?
C29 C28 C33 C32 -0.8(5) . . . . ?
C16 C17 C18 C19 0.3(7) . . . . ?
C47 C42 C43 Fe2 129.2(3) . . . . ?
C47 C42 C43 C44 -170.9(3) . . . . ?
C47 C42 C43 C48 -4.7(5) . . . . ?
C18 C17 C16 C15 -0.1(7) . . . . ?
C46 C41 C42 Fe2 122.6(3) . . . . ?
C46 C41 C42 C43 -176.7(3) . . . . ?
C46 C41 C42 C47 -5.5(5) . . . . ?
C46 C41 C40 Fe2 -121.9(3) . . . . ?
C46 C41 C40 C44 177.0(3) . . . . ?
C46 C41 C40 C45 3.2(5) . . . . ?
C9 N7 C13 C12 -1.1(9) . . . . ?
C9 C10 C11 C12 -0.1(9) . . . . ?
C48 C43 C44 Fe2 133.5(3) . . . . ?
C48 C43 C44 C40 -166.0(3) . . . . ?
C48 C43 C44 C49 5.5(5) . . . . ?
C45 C40 C44 Fe2 -126.0(3) . . . . ?
C45 C40 C44 C43 172.6(3) . . . . ?
C45 C40 C44 C49 1.1(5) . . . . ?
O3 S1 C50 F3 -62.4(8) . . . . ?
O3 S1 C50 F1 175.1(8) . . . . ?
O3 S1 C50 F2 57.1(10) . . . . ?
O1 S1 C50 F3 173.5(7) . . . . ?
O1 S1 C50 F1 51.0(10) . . . . ?
O1 S1 C50 F2 -67.0(10) . . . . ?
C13 N7 C9 C8 179.1(5) . . . . ?
C13 N7 C9 C10 1.0(8) . . . . ?
C13 C12 C11 C10 -0.1(11) . . . . ?
C11 C12 C13 N7 0.7(11) . . . . ?
O2 S1 C50 F3 56.6(9) . . . . ?
O2 S1 C50 F1 -65.9(9) . . . . ?
O2 S1 C50 F2 176.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.396
_oxdiff_exptl_absorpt_empirical_full_min 0.725
####################################################################### 
# 
# 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_Cp5Ru
_database_code_depnum_ccdc_archive 'CCDC 2313063'
loop_
_audit_author_name
_audit_author_address
'huang Yingying'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-12-09 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
_audit_creation_date             2023-12-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H98 Fe N14 P4 Ru2, 2(C F3 O3 S)'
_chemical_formula_sum            'C100 H98 F6 Fe N14 O6 P4 Ru2 S2'
_chemical_formula_weight         2151.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONFRuFeS
_chemical_oxdiff_usercomment     CHONFRuFeS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   12.1314(2)
_cell_length_b                   14.6758(3)
_cell_length_c                   15.4174(3)
_cell_angle_alpha                71.000(2)
_cell_angle_beta                 83.364(2)
_cell_angle_gamma                79.993(2)
_cell_volume                     2550.72(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    23307
_cell_measurement_temperature    293.00(12)
_cell_measurement_theta_max      60.0190
_cell_measurement_theta_min      2.7910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.403
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.304
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28796
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         54.822
_diffrn_reflns_theta_min         2.798
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     81.00 154.00   0.50    0.05    --   75.32  32.00 127.00  146
  2  ω     59.00 147.00   0.50    0.05    --   75.32  77.00   0.00  176
  3  ω     90.00 116.00   0.50    0.05    --   75.32  57.00-150.00   52
  4  ω    122.00 149.00   0.50    0.05    --   75.32  57.00-150.00   54
  5  ω     99.00 149.00   0.50    0.05    --   75.32 125.00-180.00  100
  6  ω     -2.00  24.00   0.50    0.05    --   75.32 -32.00 -30.00   52
  7  ω     41.00  92.00   0.50    0.05    --   75.32-125.00 -60.00  102
  8  ω     20.00 111.00   0.50    0.05    --   75.32-125.00 -30.00  182
  9  ω      8.00 106.00   0.50    0.05    --   75.32 -99.00 -30.00  196
 10  ω     20.00  98.00   0.50    0.05    --   75.32-125.00  60.00  156
 11  ω   -107.00 -10.00   0.50    0.05    --  -78.14  77.00-180.00  194
 12  ω    -88.00  -4.00   0.50    0.05    --  -78.14  57.00-180.00  168
 13  ω    -68.00  -9.00   0.50    0.05    --  -78.14  38.00 -60.00  118
 14  ω    -27.00  -1.00   0.50    0.05    --  -78.14  38.00   0.00   52
 15  ω    -71.00 -46.00   0.50    0.05    --  -78.14  38.00   0.00   50
 16  ω    -58.00 -33.00   0.50    0.05    --  -78.14  32.00 127.00   50
 17  ω    -35.00  -4.00   0.50    0.05    --  -78.14  57.00 120.00   62
 18  ω     27.00  78.00   0.50    0.05    --   -1.41  32.00 127.00  102
 19  ω    -11.00  23.00   0.50    0.05    --   -1.41  32.00 127.00   68
 20  ω    -79.00 -51.00   0.50    0.05    --   -1.41 -32.00 -30.00   56
 21  ω    -48.00  17.00   0.50    0.05    --   -1.41 -32.00 -30.00  130
 22  ω   -110.00 -21.00   0.50    0.05    --  -78.14 125.00-180.00  178
 23  ω   -156.00 -57.00   0.50    0.05    --  -78.14 -32.00 -30.00  198
 24  ω   -152.00 -84.00   0.50    0.05    --  -78.14-125.00 -60.00  136
 25  ω     -7.00  27.00   0.50    0.05    --   -1.41 -99.00   0.00   68
 26  ω      1.00  28.00   0.50    0.05    --   -1.41 -99.00 -90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0395371000
_diffrn_orient_matrix_UB_12      0.0671084000
_diffrn_orient_matrix_UB_13      0.0246071000
_diffrn_orient_matrix_UB_21      0.0916044000
_diffrn_orient_matrix_UB_22      -0.0636946000
_diffrn_orient_matrix_UB_23      0.0293690000
_diffrn_orient_matrix_UB_31      0.0515916000
_diffrn_orient_matrix_UB_32      0.0308813000
_diffrn_orient_matrix_UB_33      -0.0837001000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8516
_reflns_number_total             9569
_reflns_odcompleteness_completeness 98.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         9569
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0952P)²+1.9259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1384
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H6B-N7
 2.35 with sigma of 0.01
 H6A-H5
 2.35 with sigma of 0.01
3. Rigid bond restraints
 N1, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C50) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C26(H26A,H26B)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C2(H2), C19(H19), C30(H30), C17(H17), C29(H29), C21(H21), C35(H35),
 C16(H16), C31(H31), C5(H5), C38(H38), C39(H39), C18(H18), C25(H25), C3(H3),
 C23(H23), C36(H36), C33(H33), C22(H22), C37(H37), C10(H10), C24(H24), C32(H32),
  C13(H13), C4(H4), C11(H11), C12(H12)
5.c X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
5.d Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C49(H49A,H49B,
 H49C), C47(H47A,H47B,H47C)
;
_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
Ru1 Ru 0.64104(2) 0.13566(2) 0.63834(2) 0.03546(10) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.03426(15) Uani 1 2 d S . P . .
P2 P 0.81417(7) 0.18466(6) 0.60503(6) 0.03959(19) Uani 1 1 d . . . . .
P1 P 0.66133(7) 0.16948(6) 0.76890(6) 0.04032(19) Uani 1 1 d . . . . .
N3 N 0.4729(2) 0.4698(2) 0.3786(2) 0.0449(6) Uani 1 1 d . . . . .
N1 N 0.5499(2) 0.3556(2) 0.5584(2) 0.0437(6) Uani 1 1 d . U . . .
N5 N 0.3704(3) 0.4187(2) 0.3029(2) 0.0514(7) Uani 1 1 d . . . . .
N2 N 0.3296(2) 0.4699(2) 0.5209(2) 0.0464(7) Uani 1 1 d . . . . .
N4 N 0.5359(3) 0.4596(2) 0.3019(2) 0.0531(7) Uani 1 1 d . . . . .
C1 C 0.5853(3) 0.2746(2) 0.5894(2) 0.0380(6) Uani 1 1 d . U . . .
C7 C 0.3740(3) 0.4437(2) 0.3785(2) 0.0456(7) Uani 1 1 d . . . . .
N6 N 0.2804(3) 0.3850(3) 0.2756(3) 0.0767(11) Uani 1 1 d . . . . .
H6A H 0.219093 0.378713 0.309691 0.092 Uiso 1 1 calc DR U . . .
H6B H 0.287560 0.370935 0.225064 0.092 Uiso 1 1 calc DR U . . .
C8 C 0.4727(3) 0.4290(3) 0.2564(3) 0.0543(9) Uani 1 1 d . . . . .
C14 C 0.8649(3) 0.2349(2) 0.4847(2) 0.0482(8) Uani 1 1 d . U . . .
C6 C 0.2901(3) 0.4433(2) 0.4558(3) 0.0483(8) Uani 1 1 d . . . . .
C27 C 0.7339(3) 0.2776(3) 0.7377(3) 0.0543(9) Uani 1 1 d . . . . .
H27A H 0.678659 0.335441 0.730869 0.065 Uiso 1 1 calc R U . . .
H27B H 0.780385 0.271870 0.786911 0.065 Uiso 1 1 calc R U . . .
C34 C 0.5310(3) 0.2017(2) 0.8314(2) 0.0461(7) Uani 1 1 d . . . . .
C26 C 0.8074(3) 0.2888(2) 0.6480(2) 0.0454(7) Uani 1 1 d . . . . .
H26A H 0.882612 0.295350 0.658222 0.054 Uiso 1 1 calc R U . . .
H26B H 0.777505 0.347912 0.601653 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7886(4) 0.2739(3) 0.4177(3) 0.0608(10) Uani 1 1 d . U . . .
H15 H 0.712798 0.270805 0.433922 0.073 Uiso 1 1 calc R U . . .
C28 C 0.7440(3) 0.0805(3) 0.8585(2) 0.0500(8) Uani 1 1 d . . . . .
C2 C 0.2628(3) 0.4707(3) 0.5961(3) 0.0617(10) Uani 1 1 d . . . . .
H2 H 0.288575 0.490068 0.640924 0.074 Uiso 1 1 calc R U . . .
N7 N 0.4549(5) 0.3485(4) 0.1483(3) 0.0965(14) Uani 1 1 d D . . . .
C20 C 0.9368(3) 0.1008(3) 0.6554(2) 0.0479(8) Uani 1 1 d . . . . .
C19 C 0.9784(4) 0.2386(3) 0.4594(3) 0.0643(10) Uani 1 1 d . . . . .
H19 H 1.031494 0.211970 0.503227 0.077 Uiso 1 1 calc R U . . .
C30 C 0.8599(4) -0.0744(4) 0.9140(4) 0.0728(13) Uani 1 1 d . . . . .
H30 H 0.892074 -0.134040 0.906966 0.087 Uiso 1 1 calc R U . . .
C17 C 0.9352(5) 0.3221(3) 0.3017(3) 0.0800(14) Uani 1 1 d . . . . .
H17 H 0.958581 0.351590 0.240904 0.096 Uiso 1 1 calc R U . . .
C41 C 0.6349(3) 0.0361(3) 0.5539(3) 0.0557(9) Uani 1 1 d . . . . .
C29 C 0.7917(3) -0.0081(3) 0.8473(3) 0.0576(9) Uani 1 1 d . . . . .
H29 H 0.778446 -0.023450 0.795844 0.069 Uiso 1 1 calc R U . . .
C40 C 0.5366(3) 0.1053(3) 0.5437(3) 0.0540(9) Uani 1 1 d . . . . .
C21 C 1.0014(3) 0.1181(3) 0.7154(3) 0.0602(9) Uani 1 1 d . . . . .
H21 H 0.984701 0.176057 0.729699 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5115(4) 0.4051(3) 0.1712(3) 0.0682(11) Uani 1 1 d . . . . .
C35 C 0.4930(3) 0.1351(3) 0.9124(3) 0.0601(10) Uani 1 1 d . . . . .
H35 H 0.539205 0.077389 0.939474 0.072 Uiso 1 1 calc R U . . .
C16 C 0.8224(5) 0.3177(3) 0.3266(3) 0.0776(14) Uani 1 1 d . . . . .
H16 H 0.769637 0.343969 0.282558 0.093 Uiso 1 1 calc R U . . .
C31 C 0.8793(4) -0.0520(5) 0.9888(4) 0.0945(19) Uani 1 1 d . . . . .
H31 H 0.923578 -0.097057 1.033331 0.113 Uiso 1 1 calc R U . . .
C5 C 0.1836(4) 0.4178(4) 0.4715(4) 0.0804(14) Uani 1 1 d . . . . .
H5 H 0.156358 0.400081 0.426239 0.096 Uiso 1 1 calc DR U . . .
C38 C 0.3579(4) 0.3073(4) 0.8358(3) 0.0767(14) Uani 1 1 d . . . . .
H38 H 0.313469 0.366891 0.811406 0.092 Uiso 1 1 calc R U . . .
C39 C 0.4602(4) 0.2874(3) 0.7944(3) 0.0634(11) Uani 1 1 d . . . . .
H39 H 0.483254 0.332344 0.740056 0.076 Uiso 1 1 calc R U . . .
C18 C 1.0119(4) 0.2826(4) 0.3673(4) 0.0777(14) Uani 1 1 d . . . . .
H18 H 1.087735 0.285072 0.350321 0.093 Uiso 1 1 calc R U . . .
C25 C 0.9630(3) 0.0136(3) 0.6350(3) 0.0627(10) Uani 1 1 d . . . . .
H25 H 0.921665 0.001596 0.593808 0.075 Uiso 1 1 calc R U . . .
C44 C 0.4779(3) 0.0908(3) 0.6312(3) 0.0549(9) Uani 1 1 d . . . . .
C43 C 0.5375(4) 0.0123(3) 0.6941(3) 0.0603(10) Uani 1 1 d . . . . .
C42 C 0.6358(4) -0.0223(2) 0.6490(3) 0.0600(10) Uani 1 1 d . . . . .
C3 C 0.1574(4) 0.4441(4) 0.6093(4) 0.0860(15) Uani 1 1 d . . . . .
H3 H 0.113137 0.444949 0.662576 0.103 Uiso 1 1 calc R U . . .
C23 C 1.1133(4) -0.0366(4) 0.7350(4) 0.0843(16) Uani 1 1 d . . . . .
H23 H 1.172032 -0.083104 0.762429 0.101 Uiso 1 1 calc R U . . .
C36 C 0.3879(4) 0.1543(4) 0.9526(3) 0.0750(13) Uani 1 1 d . . . . .
H36 H 0.363188 0.109211 1.006101 0.090 Uiso 1 1 calc R U . . .
C45 C 0.4943(6) 0.1759(4) 0.4545(4) 0.0945(19) Uani 1 1 d . . . . .
H45A H 0.450530 0.232467 0.465979 0.142 Uiso 1 1 calc R U . . .
H45B H 0.448484 0.145256 0.428857 0.142 Uiso 1 1 calc R U . . .
H45C H 0.556788 0.194978 0.412116 0.142 Uiso 1 1 calc R U . . .
C48 C 0.4986(6) -0.0359(5) 0.7927(4) 0.110(2) Uani 1 1 d . . . . .
H48A H 0.561871 -0.073453 0.826433 0.165 Uiso 1 1 calc R U . . .
H48B H 0.445468 -0.077921 0.794360 0.165 Uiso 1 1 calc R U . . .
H48C H 0.463869 0.013125 0.819931 0.165 Uiso 1 1 calc R U . . .
C33 C 0.7667(4) 0.1015(4) 0.9358(3) 0.0768(13) Uani 1 1 d . . . . .
H33 H 0.735259 0.160832 0.944048 0.092 Uiso 1 1 calc R U . . .
C22 C 1.0902(4) 0.0499(4) 0.7542(3) 0.0748(13) Uani 1 1 d . . . . .
H22 H 1.134314 0.062585 0.793173 0.090 Uiso 1 1 calc R U . . .
C37 C 0.3196(4) 0.2394(4) 0.9141(3) 0.0778(14) Uani 1 1 d . . . . .
H37 H 0.247796 0.251510 0.940352 0.093 Uiso 1 1 calc R U . . .
C46 C 0.7156(5) 0.0192(5) 0.4780(5) 0.103(2) Uani 1 1 d . . . . .
H46A H 0.690149 0.062364 0.420128 0.154 Uiso 1 1 calc R U . . .
H46B H 0.720268 -0.047050 0.478858 0.154 Uiso 1 1 calc R U . . .
H46C H 0.788292 0.031367 0.486364 0.154 Uiso 1 1 calc R U . . .
C10 C 0.6054(5) 0.4401(5) 0.1208(4) 0.0899(16) Uani 1 1 d . . . . .
H10 H 0.643782 0.479407 0.139447 0.108 Uiso 1 1 calc R U . . .
C24 C 1.0506(4) -0.0552(4) 0.6759(4) 0.0795(14) Uani 1 1 d . . . . .
H24 H 1.066970 -0.114045 0.663321 0.095 Uiso 1 1 calc R U . . .
C32 C 0.8344(5) 0.0363(5) 0.9997(4) 0.0949(17) Uani 1 1 d . . . . .
H32 H 0.850131 0.051624 1.050516 0.114 Uiso 1 1 calc R U . . .
C49 C 0.3661(4) 0.1461(5) 0.6512(5) 0.101(2) Uani 1 1 d . . . . .
H49A H 0.364470 0.153822 0.710839 0.152 Uiso 1 1 calc R U . . .
H49B H 0.307176 0.110590 0.649982 0.152 Uiso 1 1 calc R U . . .
H49C H 0.355554 0.209013 0.605531 0.152 Uiso 1 1 calc R U . . .
C13 C 0.4888(8) 0.3258(6) 0.0708(5) 0.125(3) Uani 1 1 d . . . . .
H13 H 0.448047 0.287473 0.052963 0.150 Uiso 1 1 calc R U . . .
C47 C 0.7128(5) -0.1157(3) 0.6856(5) 0.112(2) Uani 1 1 d . . . . .
H47A H 0.788642 -0.106036 0.663997 0.167 Uiso 1 1 calc R U . . .
H47B H 0.692289 -0.165006 0.664727 0.167 Uiso 1 1 calc R U . . .
H47C H 0.706788 -0.135962 0.751575 0.167 Uiso 1 1 calc R U . . .
C4 C 0.1190(4) 0.4167(5) 0.5444(5) 0.0986(19) Uani 1 1 d . . . . .
H4 H 0.048400 0.397602 0.551798 0.118 Uiso 1 1 calc R U . . .
C11 C 0.6409(7) 0.4154(6) 0.0421(4) 0.119(2) Uani 1 1 d . . . . .
H11 H 0.703924 0.437490 0.006355 0.142 Uiso 1 1 calc R U . . .
C12 C 0.5807(9) 0.3571(6) 0.0178(5) 0.131(3) Uani 1 1 d . . . . .
H12 H 0.602952 0.339217 -0.034904 0.157 Uiso 1 1 calc R U . . .
S1 S -0.07432(14) 0.38323(14) 0.83825(11) 0.0945(4) Uani 1 1 d . . . . .
O2 O -0.0786(5) 0.4560(6) 0.7546(4) 0.160(2) Uani 1 1 d . . . . .
O1 O -0.0072(6) 0.2988(5) 0.8258(6) 0.170(3) Uani 1 1 d . . . . .
O3 O -0.1841(5) 0.3771(7) 0.8773(5) 0.201(4) Uani 1 1 d . . . . .
F2 F -0.0636(6) 0.5013(6) 0.9176(5) 0.205(3) Uani 1 1 d . U . . .
F1 F 0.0933(5) 0.4412(6) 0.8732(7) 0.220(3) Uani 1 1 d . . . . .
F3 F -0.0013(11) 0.3596(7) 0.9911(4) 0.318(7) Uani 1 1 d . . . . .
C50 C -0.0057(11) 0.4124(10) 0.9096(9) 0.172(4) Uani 1 1 d . 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
Ru1 P2 2.2863(8) . ?
Ru1 P1 2.2730(9) . ?
Ru1 C1 1.955(3) . ?
Ru1 C41 2.265(3) . ?
Ru1 C40 2.232(3) . ?
Ru1 C44 2.217(3) . ?
Ru1 C43 2.263(3) . ?
Ru1 C42 2.281(3) . ?
Fe1 N3 2.131(3) . ?
Fe1 N3 2.131(3) 2_666 ?
Fe1 N1 2.026(3) . ?
Fe1 N1 2.026(3) 2_666 ?
Fe1 N2 2.155(3) 2_666 ?
Fe1 N2 2.155(3) . ?
P2 C14 1.835(4) . ?
P2 C26 1.840(3) . ?
P2 C20 1.827(4) . ?
P1 C27 1.848(4) . ?
P1 C34 1.827(4) . ?
P1 C28 1.820(4) . ?
N3 N4 1.368(4) . ?
N3 C7 1.322(5) . ?
N1 C1 1.152(4) . ?
N5 C7 1.338(5) . ?
N5 N6 1.430(5) . ?
N5 C8 1.367(5) . ?
N2 C6 1.350(5) . ?
N2 C2 1.336(5) . ?
N4 C8 1.316(5) . ?
C7 C6 1.474(5) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
C8 C9 1.473(6) . ?
C14 C15 1.381(6) . ?
C14 C19 1.393(5) . ?
C6 C5 1.380(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.534(5) . ?
C34 C35 1.398(5) . ?
C34 C39 1.384(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.386(6) . ?
C28 C29 1.384(6) . ?
C28 C33 1.392(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(7) . ?
N7 C9 1.317(7) . ?
N7 C13 1.343(8) . ?
C20 C21 1.387(6) . ?
C20 C25 1.391(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.400(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.398(6) . ?
C30 C31 1.351(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.384(8) . ?
C17 C18 1.369(8) . ?
C41 C40 1.413(6) . ?
C41 C42 1.437(6) . ?
C41 C46 1.493(6) . ?
C29 H29 0.9300 . ?
C40 C44 1.420(6) . ?
C40 C45 1.509(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(6) . ?
C9 C10 1.379(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(6) . ?
C16 H16 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.370(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.290(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.359(6) . ?
C38 C37 1.384(7) . ?
C39 H39 0.9300 . ?
C18 H18 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.383(6) . ?
C44 C43 1.391(6) . ?
C44 C49 1.509(6) . ?
C43 C42 1.411(6) . ?
C43 C48 1.511(6) . ?
C42 C47 1.498(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.349(9) . ?
C23 H23 0.9300 . ?
C23 C22 1.370(8) . ?
C23 C24 1.370(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.367(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C32 1.365(7) . ?
C22 H22 0.9300 . ?
C37 H37 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.379(8) . ?
C24 H24 0.9300 . ?
C32 H32 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C12 1.360(12) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.376(12) . ?
C12 H12 0.9300 . ?
S1 O2 1.381(6) . ?
S1 O1 1.415(6) . ?
S1 O3 1.402(5) . ?
S1 C50 1.652(13) . ?
F2 C50 1.405(13) . ?
F1 C50 1.342(13) . ?
F3 C50 1.244(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 79.87(3) . . ?
P1 Ru1 C42 118.11(12) . . ?
C1 Ru1 P2 84.46(9) . . ?
C1 Ru1 P1 84.96(9) . . ?
C1 Ru1 C41 119.75(15) . . ?
C1 Ru1 C40 89.75(13) . . ?
C1 Ru1 C44 93.64(14) . . ?
C1 Ru1 C43 127.04(15) . . ?
C1 Ru1 C42 150.60(14) . . ?
C41 Ru1 P2 106.28(10) . . ?
C41 Ru1 P1 154.67(12) . . ?
C41 Ru1 C42 36.85(16) . . ?
C40 Ru1 P2 127.39(11) . . ?
C40 Ru1 P1 151.63(12) . . ?
C40 Ru1 C41 36.62(15) . . ?
C40 Ru1 C43 60.86(15) . . ?
C40 Ru1 C42 61.19(14) . . ?
C44 Ru1 P2 164.62(12) . . ?
C44 Ru1 P1 115.23(11) . . ?
C44 Ru1 C41 61.53(14) . . ?
C44 Ru1 C40 37.24(16) . . ?
C44 Ru1 C43 36.16(15) . . ?
C44 Ru1 C42 61.01(15) . . ?
C43 Ru1 P2 148.51(12) . . ?
C43 Ru1 P1 100.95(11) . . ?
C43 Ru1 C41 60.81(15) . . ?
C43 Ru1 C42 36.18(16) . . ?
C42 Ru1 P2 115.79(11) . . ?
N3 Fe1 N3 180.0 2_666 . ?
N3 Fe1 N2 104.03(11) . 2_666 ?
N3 Fe1 N2 104.03(11) 2_666 . ?
N3 Fe1 N2 75.97(11) 2_666 2_666 ?
N3 Fe1 N2 75.96(11) . . ?
N1 Fe1 N3 91.66(11) . 2_666 ?
N1 Fe1 N3 88.34(11) . . ?
N1 Fe1 N3 88.34(11) 2_666 2_666 ?
N1 Fe1 N3 91.66(11) 2_666 . ?
N1 Fe1 N1 180.0 2_666 . ?
N1 Fe1 N2 91.91(11) . 2_666 ?
N1 Fe1 N2 88.09(11) 2_666 2_666 ?
N1 Fe1 N2 91.91(11) 2_666 . ?
N1 Fe1 N2 88.09(11) . . ?
N2 Fe1 N2 180.0 2_666 . ?
C14 P2 Ru1 119.70(13) . . ?
C14 P2 C26 101.93(16) . . ?
C26 P2 Ru1 106.55(11) . . ?
C20 P2 Ru1 119.63(11) . . ?
C20 P2 C14 102.19(16) . . ?
C20 P2 C26 104.61(17) . . ?
C27 P1 Ru1 108.51(12) . . ?
C34 P1 Ru1 115.59(12) . . ?
C34 P1 C27 104.76(17) . . ?
C28 P1 Ru1 119.71(13) . . ?
C28 P1 C27 103.32(18) . . ?
C28 P1 C34 103.37(16) . . ?
N4 N3 Fe1 136.6(2) . . ?
C7 N3 Fe1 114.7(2) . . ?
C7 N3 N4 108.2(3) . . ?
C1 N1 Fe1 175.5(3) . . ?
C7 N5 N6 128.2(3) . . ?
C7 N5 C8 106.2(3) . . ?
C8 N5 N6 125.6(3) . . ?
C6 N2 Fe1 117.4(2) . . ?
C2 N2 Fe1 124.4(3) . . ?
C2 N2 C6 118.1(3) . . ?
C8 N4 N3 106.8(3) . . ?
N1 C1 Ru1 177.4(3) . . ?
N3 C7 N5 109.2(3) . . ?
N3 C7 C6 120.1(3) . . ?
N5 C7 C6 130.7(3) . . ?
N5 N6 H6A 120.0 . . ?
N5 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
N5 C8 C9 126.6(4) . . ?
N4 C8 N5 109.5(3) . . ?
N4 C8 C9 123.8(4) . . ?
C15 C14 P2 119.4(3) . . ?
C15 C14 C19 118.8(4) . . ?
C19 C14 P2 121.8(3) . . ?
N2 C6 C7 111.7(3) . . ?
N2 C6 C5 117.7(4) . . ?
C5 C6 C7 130.5(4) . . ?
P1 C27 H27A 109.3 . . ?
P1 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C26 C27 P1 111.8(2) . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C35 C34 P1 120.8(3) . . ?
C39 C34 P1 121.0(3) . . ?
C39 C34 C35 117.8(3) . . ?
P2 C26 H26A 109.1 . . ?
P2 C26 H26B 109.1 . . ?
C27 C26 P2 112.4(2) . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(4) . . ?
C16 C15 H15 119.2 . . ?
C29 C28 P1 119.6(3) . . ?
C29 C28 C33 118.7(4) . . ?
C33 C28 P1 121.5(3) . . ?
N2 C2 H2 118.8 . . ?
N2 C2 C3 122.3(5) . . ?
C3 C2 H2 118.8 . . ?
C9 N7 C13 118.2(6) . . ?
C21 C20 P2 123.4(3) . . ?
C21 C20 C25 118.9(4) . . ?
C25 C20 P2 117.7(3) . . ?
C14 C19 H19 120.3 . . ?
C14 C19 C18 119.4(5) . . ?
C18 C19 H19 120.3 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.2(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C18 C17 C16 119.5(4) . . ?
C40 C41 Ru1 70.4(2) . . ?
C40 C41 C42 107.4(4) . . ?
C40 C41 C46 126.0(5) . . ?
C42 C41 Ru1 72.2(2) . . ?
C42 C41 C46 126.1(5) . . ?
C46 C41 Ru1 128.2(3) . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C41 C40 Ru1 73.0(2) . . ?
C41 C40 C44 108.1(3) . . ?
C41 C40 C45 126.5(5) . . ?
C44 C40 Ru1 70.8(2) . . ?
C44 C40 C45 125.2(4) . . ?
C45 C40 Ru1 126.5(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
N7 C9 C8 117.2(4) . . ?
N7 C9 C10 123.2(5) . . ?
C10 C9 C8 119.6(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.9(5) . . ?
C32 C31 H31 119.6 . . ?
C6 C5 H5 117.6 . . ?
C4 C5 C6 124.9(5) . . ?
C4 C5 H5 117.6 . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C37 120.3(4) . . ?
C37 C38 H38 119.9 . . ?
C34 C39 H39 119.3 . . ?
C38 C39 C34 121.4(4) . . ?
C38 C39 H39 119.3 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C40 C44 Ru1 71.9(2) . . ?
C40 C44 C49 125.9(5) . . ?
C43 C44 Ru1 73.7(2) . . ?
C43 C44 C40 108.1(4) . . ?
C43 C44 C49 125.8(5) . . ?
C49 C44 Ru1 123.4(3) . . ?
C44 C43 Ru1 70.1(2) . . ?
C44 C43 C42 109.2(4) . . ?
C44 C43 C48 126.0(5) . . ?
C42 C43 Ru1 72.6(2) . . ?
C42 C43 C48 124.6(5) . . ?
C48 C43 Ru1 128.3(3) . . ?
C41 C42 Ru1 71.0(2) . . ?
C41 C42 C47 124.5(5) . . ?
C43 C42 Ru1 71.2(2) . . ?
C43 C42 C41 107.2(3) . . ?
C43 C42 C47 126.9(5) . . ?
C47 C42 Ru1 133.8(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3 120.4 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.6(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.9(5) . . ?
C32 C33 H33 119.6 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.1 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.5(4) . . ?
C36 C37 H37 120.2 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.4(7) . . ?
C11 C10 H10 120.8 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(5) . . ?
C23 C24 H24 120.0 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(5) . . ?
C33 C32 H32 120.1 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C13 H13 119.0 . . ?
N7 C13 C12 122.0(7) . . ?
C12 C13 H13 119.0 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C5 C4 C3 117.7(5) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.2(7) . . ?
C12 C11 H11 120.9 . . ?
C13 C12 C11 119.9(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
O2 S1 O1 108.6(5) . . ?
O2 S1 O3 108.3(5) . . ?
O2 S1 C50 110.0(6) . . ?
O1 S1 C50 104.1(5) . . ?
O3 S1 O1 119.1(5) . . ?
O3 S1 C50 106.5(5) . . ?
F2 C50 S1 106.3(9) . . ?
F1 C50 S1 113.5(9) . . ?
F1 C50 F2 99.2(10) . . ?
F3 C50 S1 119.4(10) . . ?
F3 C50 F2 102.7(12) . . ?
F3 C50 F1 112.6(12) . . ?

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
Ru1 P2 C14 C15 22.3(3) . . . . ?
Ru1 P2 C14 C19 -160.4(3) . . . . ?
Ru1 P2 C26 C27 36.1(3) . . . . ?
Ru1 P2 C20 C21 -116.7(3) . . . . ?
Ru1 P2 C20 C25 60.6(3) . . . . ?
Ru1 P1 C27 C26 -26.1(3) . . . . ?
Ru1 P1 C34 C35 104.7(3) . . . . ?
Ru1 P1 C34 C39 -67.3(4) . . . . ?
Ru1 P1 C28 C29 -1.5(3) . . . . ?
Ru1 P1 C28 C33 174.3(3) . . . . ?
Ru1 C41 C40 C44 -62.5(2) . . . . ?
Ru1 C41 C40 C45 123.1(4) . . . . ?
Ru1 C41 C42 C43 62.4(2) . . . . ?
Ru1 C41 C42 C47 -130.6(4) . . . . ?
Ru1 C40 C44 C43 -65.3(3) . . . . ?
Ru1 C40 C44 C49 118.6(4) . . . . ?
Ru1 C44 C43 C42 -62.5(3) . . . . ?
Ru1 C44 C43 C48 123.6(4) . . . . ?
Ru1 C43 C42 C41 -62.2(2) . . . . ?
Ru1 C43 C42 C47 131.2(4) . . . . ?
Fe1 N3 N4 C8 172.4(3) . . . . ?
Fe1 N3 C7 N5 -174.7(2) . . . . ?
Fe1 N3 C7 C6 3.7(4) . . . . ?
Fe1 N2 C6 C7 -2.2(4) . . . . ?
Fe1 N2 C6 C5 175.9(3) . . . . ?
Fe1 N2 C2 C3 -175.1(4) . . . . ?
P2 C14 C15 C16 176.3(4) . . . . ?
P2 C14 C19 C18 -176.5(3) . . . . ?
P2 C20 C21 C22 177.3(3) . . . . ?
P2 C20 C25 C24 -175.9(3) . . . . ?
P1 C27 C26 P2 -6.4(4) . . . . ?
P1 C34 C35 C36 -171.1(4) . . . . ?
P1 C34 C39 C38 173.1(4) . . . . ?
P1 C28 C29 C30 176.7(3) . . . . ?
P1 C28 C33 C32 -176.0(4) . . . . ?
N3 N4 C8 N5 -0.4(4) . . . . ?
N3 N4 C8 C9 -177.4(3) . . . . ?
N3 C7 C6 N2 -1.1(5) . . . . ?
N3 C7 C6 C5 -178.8(4) . . . . ?
N5 C7 C6 N2 177.1(3) . . . . ?
N5 C7 C6 C5 -0.7(7) . . . . ?
N5 C8 C9 N7 -16.8(7) . . . . ?
N5 C8 C9 C10 164.8(4) . . . . ?
N2 C6 C5 C4 -0.6(8) . . . . ?
N2 C2 C3 C4 -0.5(8) . . . . ?
N4 N3 C7 N5 -1.2(4) . . . . ?
N4 N3 C7 C6 177.3(3) . . . . ?
N4 C8 C9 N7 159.6(4) . . . . ?
N4 C8 C9 C10 -18.7(7) . . . . ?
C7 N3 N4 C8 1.0(4) . . . . ?
C7 N5 C8 N4 -0.3(4) . . . . ?
C7 N5 C8 C9 176.6(4) . . . . ?
C7 C6 C5 C4 177.0(5) . . . . ?
N6 N5 C7 N3 179.2(3) . . . . ?
N6 N5 C7 C6 0.9(6) . . . . ?
N6 N5 C8 N4 -178.7(3) . . . . ?
N6 N5 C8 C9 -1.8(6) . . . . ?
C8 N5 C7 N3 0.9(4) . . . . ?
C8 N5 C7 C6 -177.3(4) . . . . ?
C8 C9 C10 C11 179.0(5) . . . . ?
C14 P2 C26 C27 162.3(3) . . . . ?
C14 P2 C20 C21 108.4(3) . . . . ?
C14 P2 C20 C25 -74.3(3) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
C14 C19 C18 C17 0.0(7) . . . . ?
C6 N2 C2 C3 1.1(6) . . . . ?
C6 C5 C4 C3 1.3(10) . . . . ?
C27 P1 C34 C35 -136.0(3) . . . . ?
C27 P1 C34 C39 52.0(4) . . . . ?
C27 P1 C28 C29 -122.2(3) . . . . ?
C27 P1 C28 C33 53.6(4) . . . . ?
C34 P1 C27 C26 -150.1(3) . . . . ?
C34 P1 C28 C29 128.8(3) . . . . ?
C34 P1 C28 C33 -55.4(4) . . . . ?
C34 C35 C36 C37 -0.7(8) . . . . ?
C26 P2 C14 C15 -94.8(3) . . . . ?
C26 P2 C14 C19 82.5(3) . . . . ?
C26 P2 C20 C21 2.5(3) . . . . ?
C26 P2 C20 C25 179.7(3) . . . . ?
C15 C14 C19 C18 0.9(6) . . . . ?
C28 P1 C27 C26 102.0(3) . . . . ?
C28 P1 C34 C35 -28.1(4) . . . . ?
C28 P1 C34 C39 159.9(3) . . . . ?
C28 C33 C32 C31 -1.2(9) . . . . ?
C2 N2 C6 C7 -178.7(3) . . . . ?
C2 N2 C6 C5 -0.6(5) . . . . ?
C2 C3 C4 C5 -0.7(10) . . . . ?
N7 C9 C10 C11 0.7(9) . . . . ?
N7 C13 C12 C11 -1.2(13) . . . . ?
C20 P2 C14 C15 157.2(3) . . . . ?
C20 P2 C14 C19 -25.5(4) . . . . ?
C20 P2 C26 C27 -91.6(3) . . . . ?
C20 C21 C22 C23 -1.6(7) . . . . ?
C20 C25 C24 C23 -1.5(7) . . . . ?
C19 C14 C15 C16 -1.1(6) . . . . ?
C30 C31 C32 C33 1.9(9) . . . . ?
C41 C40 C44 Ru1 63.9(2) . . . . ?
C41 C40 C44 C43 -1.4(4) . . . . ?
C41 C40 C44 C49 -177.4(4) . . . . ?
C29 C28 C33 C32 -0.1(7) . . . . ?
C29 C30 C31 C32 -1.2(8) . . . . ?
C40 C41 C42 Ru1 -62.0(2) . . . . ?
C40 C41 C42 C43 0.4(4) . . . . ?
C40 C41 C42 C47 167.4(4) . . . . ?
C40 C44 C43 Ru1 64.2(2) . . . . ?
C40 C44 C43 C42 1.7(4) . . . . ?
C40 C44 C43 C48 -172.3(4) . . . . ?
C21 C20 C25 C24 1.5(6) . . . . ?
C9 N7 C13 C12 2.0(11) . . . . ?
C9 C10 C11 C12 0.1(10) . . . . ?
C35 C34 C39 C38 0.9(7) . . . . ?
C35 C36 C37 C38 -1.7(9) . . . . ?
C16 C17 C18 C19 -0.6(8) . . . . ?
C31 C30 C29 C28 -0.1(6) . . . . ?
C39 C34 C35 C36 1.1(7) . . . . ?
C39 C38 C37 C36 3.7(9) . . . . ?
C18 C17 C16 C15 0.4(8) . . . . ?
C25 C20 C21 C22 0.0(6) . . . . ?
C44 C43 C42 Ru1 60.9(3) . . . . ?
C44 C43 C42 C41 -1.3(4) . . . . ?
C44 C43 C42 C47 -167.9(4) . . . . ?
C42 C41 C40 Ru1 63.1(2) . . . . ?
C42 C41 C40 C44 0.6(4) . . . . ?
C42 C41 C40 C45 -173.7(4) . . . . ?
C45 C40 C44 Ru1 -121.6(4) . . . . ?
C45 C40 C44 C43 173.0(4) . . . . ?
C45 C40 C44 C49 -3.0(6) . . . . ?
C48 C43 C42 Ru1 -125.0(4) . . . . ?
C48 C43 C42 C41 172.7(4) . . . . ?
C48 C43 C42 C47 6.2(6) . . . . ?
C33 C28 C29 C30 0.8(6) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C37 C38 C39 C34 -3.4(8) . . . . ?
C46 C41 C40 Ru1 -123.6(4) . . . . ?
C46 C41 C40 C44 173.9(4) . . . . ?
C46 C41 C40 C45 -0.5(6) . . . . ?
C46 C41 C42 Ru1 124.8(4) . . . . ?
C46 C41 C42 C43 -172.8(4) . . . . ?
C46 C41 C42 C47 -5.8(6) . . . . ?
C10 C11 C12 C13 0.1(12) . . . . ?
C24 C23 C22 C21 1.6(7) . . . . ?
C49 C44 C43 Ru1 -119.8(4) . . . . ?
C49 C44 C43 C42 177.7(4) . . . . ?
C49 C44 C43 C48 3.8(7) . . . . ?
C13 N7 C9 C8 180.0(5) . . . . ?
C13 N7 C9 C10 -1.8(9) . . . . ?
O2 S1 C50 F2 58.5(10) . . . . ?
O2 S1 C50 F1 -49.5(11) . . . . ?
O2 S1 C50 F3 173.9(12) . . . . ?
O1 S1 C50 F2 174.7(8) . . . . ?
O1 S1 C50 F1 66.7(10) . . . . ?
O1 S1 C50 F3 -69.9(14) . . . . ?
O3 S1 C50 F2 -58.6(10) . . . . ?
O3 S1 C50 F1 -166.7(9) . . . . ?
O3 S1 C50 F3 56.7(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.207
_oxdiff_exptl_absorpt_empirical_full_min 0.585
####################################################################### 
# 
# 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_fe(abpt)2(otf)2
_database_code_depnum_ccdc_archive 'CCDC 2313064'
loop_
_audit_author_name
_audit_author_address
'huang Yingying'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-12-09 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C13 H14 Fe0.5 N6 O), 2(C F3 O3 S)'
_chemical_formula_sum            'C28 H28 F6 Fe N12 O8 S2'
_chemical_formula_weight         894.59
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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                   10.898(2)
_cell_length_b                   11.798(3)
_cell_length_c                   15.055(4)
_cell_angle_alpha                87.208(7)
_cell_angle_beta                 75.799(5)
_cell_angle_gamma                78.617(7)
_cell_volume                     1839.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4975
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      1.3953
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.272
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19461
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.395
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_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                6134
_reflns_number_total             7432
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7432
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²+6.0524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.2105
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 O2-H2
 0.85 with sigma of 0.01
 H5B-H4
 2.15 with sigma of 0.01
 C26-H2
 1.881445 with sigma of 0.02
 Fe1-H1
 2.689463 with sigma of 0.02
 Fe2-H2
 2.693935 with sigma of 0.02
 C25-H1
 1.88692 with sigma of 0.02
3.a Rotating group:
 N11(H11A,H11B), N5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C1(H1A), C4(H4), C16(H16), C14(H14), C3(H3), C15(H15), C2(H2A),
 C24(H24), C21(H21), C9(H9), C23(H23), C12(H12), C11(H11), C10(H10), C22(H22)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_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
Fe2 Fe 0.5000 0.0000 1.0000 0.0369(2) Uani 1 2 d DS . P . .
Fe1 Fe 0.5000 0.0000 0.5000 0.0376(2) Uani 1 2 d DS . P . .
S2 S 0.51921(12) 0.30818(9) 0.74114(8) 0.0404(3) Uani 1 1 d . . . . .
S1 S 0.01672(14) 0.66297(14) 0.77843(10) 0.0592(4) Uani 1 1 d . . . . .
O1 O 0.4132(4) 0.0607(3) 0.6370(2) 0.0532(9) Uani 1 1 d D . . . .
H1 H 0.440(5) 0.116(3) 0.6565(15) 0.080 Uiso 1 1 d D U . . .
N4 N 0.6907(4) 0.2744(3) 0.4838(2) 0.0354(8) Uani 1 1 d . . . . .
N10 N 0.2129(3) 0.2854(3) 0.9822(2) 0.0348(8) Uani 1 1 d . . . . .
O2 O 0.5888(4) 0.0403(3) 0.8620(2) 0.0584(10) Uani 1 1 d D . . . .
H2 H 0.563(5) 0.106(2) 0.8389(18) 0.088 Uiso 1 1 d D U . . .
N1 N 0.4178(4) 0.1644(3) 0.4451(3) 0.0392(8) Uani 1 1 d . . . . .
N8 N 0.3257(4) 0.1129(3) 0.9874(3) 0.0403(8) Uani 1 1 d . . . . .
N7 N 0.5187(4) 0.1707(3) 1.0442(3) 0.0396(8) Uani 1 1 d . . . . .
N2 N 0.6420(4) 0.1040(3) 0.4942(3) 0.0428(9) Uani 1 1 d . . . . .
N9 N 0.2224(4) 0.1015(3) 0.9541(3) 0.0429(9) Uani 1 1 d . . . . .
N11 N 0.1735(4) 0.4074(3) 0.9911(3) 0.0453(9) Uani 1 1 d . . . . .
H11A H 0.1429 0.4349 0.9450 0.054 Uiso 1 1 d R U . . .
H11B H 0.1140 0.4239 1.0410 0.054 Uiso 1 1 d R U . . .
N5 N 0.6847(4) 0.3941(3) 0.4660(3) 0.0507(10) Uani 1 1 d . . . . .
H5A H 0.7061 0.4053 0.4075 0.061 Uiso 1 1 d R U . . .
H5B H 0.6070 0.4315 0.4876 0.061 Uiso 1 1 d DR U . . .
F3 F 0.3586(4) 0.3834(4) 0.6398(3) 0.0908(13) Uani 1 1 d . . . . .
O4 O 0.6027(4) 0.3803(4) 0.6934(3) 0.0758(13) Uani 1 1 d . . . . .
F2 F 0.2728(4) 0.3188(5) 0.7692(3) 0.0990(15) Uani 1 1 d . . . . .
N3 N 0.7510(4) 0.0961(3) 0.5259(3) 0.0467(9) Uani 1 1 d . . . . .
N12 N -0.0005(4) 0.3421(4) 0.8927(3) 0.0545(11) Uani 1 1 d . . . . .
O5 O 0.5076(5) 0.3013(6) 0.8364(3) 0.0953(18) Uani 1 1 d . . . . .
C6 C 0.6056(4) 0.2127(4) 0.4693(3) 0.0367(9) Uani 1 1 d . . . . .
O8 O 0.0697(5) 0.6189(4) 0.8544(3) 0.0809(13) Uani 1 1 d . . . . .
O7 O -0.1221(4) 0.6905(5) 0.8009(3) 0.0921(16) Uani 1 1 d . . . . .
O3 O 0.5392(5) 0.1986(4) 0.6995(5) 0.104(2) Uani 1 1 d . . . . .
N6 N 0.8888(5) 0.3424(4) 0.5564(3) 0.0627(13) Uani 1 1 d . . . . .
C5 C 0.4889(4) 0.2481(4) 0.4350(3) 0.0349(9) Uani 1 1 d . . . . .
C18 C 0.3194(4) 0.2225(3) 1.0039(3) 0.0349(9) Uani 1 1 d . . . . .
C19 C 0.1547(4) 0.2063(4) 0.9522(3) 0.0393(10) Uani 1 1 d . . . . .
C17 C 0.4188(4) 0.2594(4) 1.0400(3) 0.0360(9) Uani 1 1 d . . . . .
F1 F 0.3320(5) 0.4840(4) 0.7585(4) 0.126(2) Uani 1 1 d . . . . .
O6 O 0.0738(5) 0.6062(5) 0.6925(3) 0.0940(16) Uani 1 1 d . . . . .
C7 C 0.7794(4) 0.1995(4) 0.5198(3) 0.0384(9) Uani 1 1 d . . . . .
C13 C 0.6149(5) 0.1933(4) 1.0752(4) 0.0486(12) Uani 1 1 d . . . . .
H13 H 0.6824 0.1325 1.0787 0.058 Uiso 1 1 calc R U . . .
C1 C 0.3104(5) 0.1833(4) 0.4158(3) 0.0478(11) Uani 1 1 d . . . . .
H1A H 0.2621 0.1254 0.4228 0.057 Uiso 1 1 calc R U . . .
C20 C 0.0367(5) 0.2330(4) 0.9178(3) 0.0431(10) Uani 1 1 d . . . . .
F4 F 0.1909(6) 0.7874(6) 0.7340(5) 0.146(2) Uani 1 1 d . . . . .
C4 C 0.4521(6) 0.3532(5) 0.3950(4) 0.0559(13) Uani 1 1 d . . . . .
H4 H 0.5009 0.4108 0.3889 0.067 Uiso 1 1 calc DR U . . .
C8 C 0.8834(5) 0.2302(5) 0.5534(3) 0.0496(12) Uani 1 1 d . . . . .
C16 C 0.4178(5) 0.3693(4) 1.0667(4) 0.0493(12) Uani 1 1 d . . . . .
H16 H 0.3487 0.4286 1.0636 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6213(6) 0.3011(5) 1.1025(4) 0.0598(14) Uani 1 1 d . . . . .
H14 H 0.6913 0.3132 1.1232 0.072 Uiso 1 1 calc R U . . .
C3 C 0.3412(6) 0.3694(5) 0.3645(4) 0.0609(15) Uani 1 1 d . . . . .
H3 H 0.3154 0.4387 0.3361 0.073 Uiso 1 1 calc R U . . .
C15 C 0.5187(6) 0.3916(5) 1.0980(4) 0.0629(15) Uani 1 1 d . . . . .
H15 H 0.5188 0.4659 1.1160 0.075 Uiso 1 1 calc R U . . .
F5 F 0.0167(7) 0.8586(5) 0.6932(4) 0.153(3) Uani 1 1 d . . . . .
F6 F 0.0193(8) 0.8665(5) 0.8321(4) 0.163(3) Uani 1 1 d . . . . .
C28 C 0.3630(6) 0.3773(5) 0.7281(4) 0.0570(13) Uani 1 1 d . . . . .
C2 C 0.2679(6) 0.2860(5) 0.3752(4) 0.0570(13) Uani 1 1 d . . . . .
H2A H 0.1917 0.2981 0.3557 0.068 Uiso 1 1 calc R U . . .
C25 C 0.3487(6) 0.0040(5) 0.7146(4) 0.0623(15) Uani 1 1 d D . . . .
H25A H 0.2841 -0.0302 0.6985 0.094 Uiso 1 1 calc R U . . .
H25B H 0.3085 0.0590 0.7630 0.094 Uiso 1 1 calc R U . . .
H25C H 0.4099 -0.0554 0.7349 0.094 Uiso 1 1 calc R U . . .
C24 C -0.1060(6) 0.3653(6) 0.8580(5) 0.0693(17) Uani 1 1 d . . . . .
H24 H -0.1329 0.4405 0.8394 0.083 Uiso 1 1 calc R U . . .
C21 C -0.0295(6) 0.1462(6) 0.9113(5) 0.0714(17) Uani 1 1 d . . . . .
H21 H -0.0014 0.0715 0.9302 0.086 Uiso 1 1 calc R U . . .
C9 C 0.9717(6) 0.1408(7) 0.5827(5) 0.0771(19) Uani 1 1 d . . . . .
H9 H 0.9668 0.0633 0.5797 0.093 Uiso 1 1 calc R U . . .
C23 C -0.1745(6) 0.2837(7) 0.8491(6) 0.084(2) Uani 1 1 d . . . . .
H23 H -0.2464 0.3031 0.8247 0.101 Uiso 1 1 calc R U . . .
C26 C 0.6742(7) -0.0314(6) 0.7924(4) 0.0738(18) Uani 1 1 d D . . . .
H26A H 0.6752 0.0056 0.7340 0.111 Uiso 1 1 calc R U . . .
H26B H 0.6463 -0.1037 0.7928 0.111 Uiso 1 1 calc R U . . .
H26C H 0.7593 -0.0450 0.8028 0.111 Uiso 1 1 calc R U . . .
C12 C 0.9825(6) 0.3687(7) 0.5902(5) 0.078(2) Uani 1 1 d . . . . .
H12 H 0.9875 0.4462 0.5928 0.093 Uiso 1 1 calc R U . . .
C27 C 0.0623(8) 0.7996(6) 0.7593(5) 0.081(2) Uani 1 1 d . . . . .
C11 C 1.0703(7) 0.2889(9) 0.6208(6) 0.095(3) Uani 1 1 d . . . . .
H11 H 1.1327 0.3115 0.6447 0.113 Uiso 1 1 calc R U . . .
C10 C 1.0657(8) 0.1755(8) 0.6159(6) 0.099(3) Uani 1 1 d . . . . .
H10 H 1.1270 0.1200 0.6354 0.118 Uiso 1 1 calc R U . . .
C22 C -0.1360(7) 0.1716(7) 0.8769(6) 0.089(2) Uani 1 1 d . . . . .
H22 H -0.1821 0.1147 0.8721 0.107 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
Fe2 O2 2.140(4) . ?
Fe2 O2 2.140(4) 2_657 ?
Fe2 N8 2.138(4) . ?
Fe2 N8 2.138(4) 2_657 ?
Fe2 N7 2.213(4) 2_657 ?
Fe2 N7 2.213(4) . ?
Fe1 O1 2.141(3) 2_656 ?
Fe1 O1 2.141(3) . ?
Fe1 N1 2.184(4) 2_656 ?
Fe1 N1 2.184(4) . ?
Fe1 N2 2.141(4) . ?
Fe1 N2 2.141(4) 2_656 ?
S2 O4 1.412(4) . ?
S2 O5 1.409(4) . ?
S2 O3 1.418(4) . ?
S2 C28 1.790(6) . ?
S1 O8 1.435(5) . ?
S1 O7 1.441(5) . ?
S1 O6 1.426(5) . ?
S1 C27 1.769(8) . ?
O1 H1 0.856(10) . ?
O1 C25 1.419(6) . ?
N4 N5 1.416(5) . ?
N4 C6 1.349(5) . ?
N4 C7 1.372(6) . ?
N10 N11 1.422(5) . ?
N10 C18 1.352(5) . ?
N10 C19 1.375(5) . ?
O2 H2 0.854(9) . ?
O2 C26 1.406(7) . ?
N1 C5 1.352(5) . ?
N1 C1 1.325(6) . ?
N8 N9 1.371(5) . ?
N8 C18 1.315(5) . ?
N7 C17 1.364(6) . ?
N7 C13 1.323(6) . ?
N2 N3 1.369(6) . ?
N2 C6 1.330(6) . ?
N9 C19 1.312(6) . ?
N11 H11A 0.8650 . ?
N11 H11B 0.8646 . ?
N5 H5A 0.8649 . ?
N5 H5B 0.8655 . ?
F3 C28 1.340(7) . ?
F2 C28 1.324(7) . ?
N3 C7 1.310(6) . ?
N12 C20 1.337(7) . ?
N12 C24 1.351(7) . ?
C6 C5 1.466(6) . ?
N6 C8 1.339(7) . ?
N6 C12 1.339(7) . ?
C5 C4 1.382(7) . ?
C18 C17 1.468(6) . ?
C19 C20 1.474(7) . ?
C17 C16 1.374(6) . ?
F1 C28 1.311(7) . ?
C7 C8 1.461(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(7) . ?
C1 H1A 0.9300 . ?
C1 C2 1.379(7) . ?
C20 C21 1.382(7) . ?
F4 C27 1.340(9) . ?
C4 H4 0.9300 . ?
C4 C3 1.371(8) . ?
C8 C9 1.412(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.371(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.366(8) . ?
C15 H15 0.9300 . ?
F5 C27 1.327(9) . ?
F6 C27 1.315(9) . ?
C2 H2A 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C23 1.359(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(10) . ?
C23 H23 0.9300 . ?
C23 C22 1.383(11) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.354(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.355(12) . ?
C10 H10 0.9300 . ?
C22 H22 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
O2 Fe2 O2 180.0 2_657 . ?
O2 Fe2 N7 89.49(14) 2_657 2_657 ?
O2 Fe2 N7 90.51(14) 2_657 . ?
O2 Fe2 N7 89.49(14) . . ?
O2 Fe2 N7 90.51(14) . 2_657 ?
N8 Fe2 O2 90.63(15) . 2_657 ?
N8 Fe2 O2 90.63(15) 2_657 . ?
N8 Fe2 O2 89.37(15) 2_657 2_657 ?
N8 Fe2 O2 89.37(15) . . ?
N8 Fe2 N8 180.0 . 2_657 ?
N8 Fe2 N7 75.64(14) . . ?
N8 Fe2 N7 104.36(14) . 2_657 ?
N8 Fe2 N7 75.64(14) 2_657 2_657 ?
N8 Fe2 N7 104.36(14) 2_657 . ?
N7 Fe2 N7 180.0 . 2_657 ?
O1 Fe1 O1 180.0 2_656 . ?
O1 Fe1 N1 89.37(14) . 2_656 ?
O1 Fe1 N1 90.63(14) . . ?
O1 Fe1 N1 89.37(14) 2_656 . ?
O1 Fe1 N1 90.63(14) 2_656 2_656 ?
N1 Fe1 N1 180.00(11) . 2_656 ?
N2 Fe1 O1 91.86(14) 2_656 . ?
N2 Fe1 O1 88.14(14) . . ?
N2 Fe1 O1 91.86(14) . 2_656 ?
N2 Fe1 O1 88.14(14) 2_656 2_656 ?
N2 Fe1 N1 76.52(15) 2_656 2_656 ?
N2 Fe1 N1 76.52(15) . . ?
N2 Fe1 N1 103.48(15) . 2_656 ?
N2 Fe1 N1 103.48(15) 2_656 . ?
N2 Fe1 N2 180.0 . 2_656 ?
O4 S2 O3 113.7(4) . . ?
O4 S2 C28 104.5(3) . . ?
O5 S2 O4 115.2(3) . . ?
O5 S2 O3 113.1(4) . . ?
O5 S2 C28 105.2(3) . . ?
O3 S2 C28 103.6(3) . . ?
O8 S1 O7 113.7(3) . . ?
O8 S1 C27 102.6(4) . . ?
O7 S1 C27 103.7(4) . . ?
O6 S1 O8 116.9(3) . . ?
O6 S1 O7 114.6(3) . . ?
O6 S1 C27 102.8(3) . . ?
Fe1 O1 H1 118.5(16) . . ?
C25 O1 Fe1 130.4(3) . . ?
C25 O1 H1 107.6(15) . . ?
C6 N4 N5 125.1(4) . . ?
C6 N4 C7 106.7(4) . . ?
C7 N4 N5 128.1(4) . . ?
C18 N10 N11 125.2(4) . . ?
C18 N10 C19 105.3(4) . . ?
C19 N10 N11 129.5(4) . . ?
Fe2 O2 H2 120.0(15) . . ?
C26 O2 Fe2 130.1(4) . . ?
C26 O2 H2 109.1(15) . . ?
C5 N1 Fe1 116.0(3) . . ?
C1 N1 Fe1 124.6(3) . . ?
C1 N1 C5 119.3(4) . . ?
N9 N8 Fe2 134.8(3) . . ?
C18 N8 Fe2 115.2(3) . . ?
C18 N8 N9 109.4(4) . . ?
C17 N7 Fe2 115.5(3) . . ?
C13 N7 Fe2 126.4(3) . . ?
C13 N7 C17 118.1(4) . . ?
N3 N2 Fe1 136.5(3) . . ?
C6 N2 Fe1 113.3(3) . . ?
C6 N2 N3 108.8(4) . . ?
C19 N9 N8 105.9(4) . . ?
N10 N11 H11A 109.5 . . ?
N10 N11 H11B 109.6 . . ?
H11A N11 H11B 108.9 . . ?
N4 N5 H5A 109.4 . . ?
N4 N5 H5B 109.9 . . ?
H5A N5 H5B 109.0 . . ?
C7 N3 N2 107.1(4) . . ?
C20 N12 C24 117.2(5) . . ?
N4 C6 C5 130.9(4) . . ?
N2 C6 N4 108.0(4) . . ?
N2 C6 C5 121.1(4) . . ?
C12 N6 C8 117.0(6) . . ?
N1 C5 C6 112.4(4) . . ?
N1 C5 C4 121.6(4) . . ?
C4 C5 C6 125.9(4) . . ?
N10 C18 C17 130.3(4) . . ?
N8 C18 N10 108.9(4) . . ?
N8 C18 C17 120.9(4) . . ?
N10 C19 C20 126.1(4) . . ?
N9 C19 N10 110.4(4) . . ?
N9 C19 C20 123.4(4) . . ?
N7 C17 C18 112.4(4) . . ?
N7 C17 C16 121.2(4) . . ?
C16 C17 C18 126.4(4) . . ?
N4 C7 C8 126.0(4) . . ?
N3 C7 N4 109.3(4) . . ?
N3 C7 C8 124.5(4) . . ?
N7 C13 H13 118.0 . . ?
N7 C13 C14 124.1(5) . . ?
C14 C13 H13 118.0 . . ?
N1 C1 H1A 118.8 . . ?
N1 C1 C2 122.3(5) . . ?
C2 C1 H1A 118.8 . . ?
N12 C20 C19 117.3(4) . . ?
N12 C20 C21 122.7(5) . . ?
C21 C20 C19 120.0(5) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 C5 117.6(5) . . ?
C3 C4 H4 121.2 . . ?
N6 C8 C7 118.1(5) . . ?
N6 C8 C9 123.3(5) . . ?
C9 C8 C7 118.6(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16 120.0 . . ?
C13 C14 H14 121.2 . . ?
C13 C14 C15 117.6(5) . . ?
C15 C14 H14 121.2 . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.4(5) . . ?
C2 C3 H3 119.3 . . ?
C16 C15 C14 119.0(5) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
F3 C28 S2 111.3(4) . . ?
F2 C28 S2 111.9(4) . . ?
F2 C28 F3 105.4(5) . . ?
F1 C28 S2 111.7(4) . . ?
F1 C28 F3 106.3(5) . . ?
F1 C28 F2 109.9(6) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 H2A 121.1 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N12 C24 H24 118.6 . . ?
N12 C24 C23 122.9(7) . . ?
C23 C24 H24 118.6 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(7) . . ?
C22 C21 H21 120.4 . . ?
C8 C9 H9 122.1 . . ?
C10 C9 C8 115.9(7) . . ?
C10 C9 H9 122.1 . . ?
C24 C23 H23 120.4 . . ?
C24 C23 C22 119.3(6) . . ?
C22 C23 H23 120.4 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C12 H12 118.1 . . ?
N6 C12 C11 123.7(7) . . ?
C11 C12 H12 118.1 . . ?
F4 C27 S1 110.6(6) . . ?
F5 C27 S1 112.5(6) . . ?
F5 C27 F4 106.8(7) . . ?
F6 C27 S1 112.6(5) . . ?
F6 C27 F4 108.4(8) . . ?
F6 C27 F5 105.6(7) . . ?
C12 C11 H11 120.6 . . ?
C12 C11 C10 118.9(7) . . ?
C10 C11 H11 120.6 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(7) . . ?
C11 C10 H10 119.4 . . ?
C21 C22 C23 118.7(6) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N8 N9 C19 -170.6(3) . . . . ?
Fe2 N8 C18 N10 172.2(3) . . . . ?
Fe2 N8 C18 C17 -7.7(5) . . . . ?
Fe2 N7 C17 C18 -1.6(5) . . . . ?
Fe2 N7 C17 C16 179.0(4) . . . . ?
Fe2 N7 C13 C14 -179.4(4) . . . . ?
Fe1 N1 C5 C6 -3.8(5) . . . . ?
Fe1 N1 C5 C4 175.4(4) . . . . ?
Fe1 N1 C1 C2 -174.9(4) . . . . ?
Fe1 N2 N3 C7 -164.8(4) . . . . ?
Fe1 N2 C6 N4 169.2(3) . . . . ?
Fe1 N2 C6 C5 -9.7(5) . . . . ?
N4 C6 C5 N1 -169.4(4) . . . . ?
N4 C6 C5 C4 11.5(8) . . . . ?
N4 C7 C8 N6 5.4(7) . . . . ?
N4 C7 C8 C9 -175.8(5) . . . . ?
N10 C18 C17 N7 -173.7(4) . . . . ?
N10 C18 C17 C16 5.7(8) . . . . ?
N10 C19 C20 N12 17.1(7) . . . . ?
N10 C19 C20 C21 -163.9(5) . . . . ?
N1 C5 C4 C3 -0.9(8) . . . . ?
N1 C1 C2 C3 0.8(9) . . . . ?
N8 N9 C19 N10 0.9(5) . . . . ?
N8 N9 C19 C20 178.1(4) . . . . ?
N8 C18 C17 N7 6.2(6) . . . . ?
N8 C18 C17 C16 -174.5(5) . . . . ?
N7 C17 C16 C15 0.2(8) . . . . ?
N7 C13 C14 C15 0.7(9) . . . . ?
N2 N3 C7 N4 -0.5(5) . . . . ?
N2 N3 C7 C8 174.9(4) . . . . ?
N2 C6 C5 N1 9.2(6) . . . . ?
N2 C6 C5 C4 -170.0(5) . . . . ?
N9 N8 C18 N10 0.1(5) . . . . ?
N9 N8 C18 C17 -179.8(4) . . . . ?
N9 C19 C20 N12 -159.6(5) . . . . ?
N9 C19 C20 C21 19.3(8) . . . . ?
N11 N10 C18 N8 179.8(4) . . . . ?
N11 N10 C18 C17 -0.3(7) . . . . ?
N11 N10 C19 N9 179.8(4) . . . . ?
N11 N10 C19 C20 2.7(7) . . . . ?
N5 N4 C6 N2 -179.7(4) . . . . ?
N5 N4 C6 C5 -1.1(7) . . . . ?
N5 N4 C7 N3 179.7(4) . . . . ?
N5 N4 C7 C8 4.4(7) . . . . ?
O4 S2 C28 F3 61.8(5) . . . . ?
O4 S2 C28 F2 179.5(4) . . . . ?
O4 S2 C28 F1 -56.8(6) . . . . ?
N3 N2 C6 N4 0.6(5) . . . . ?
N3 N2 C6 C5 -178.2(4) . . . . ?
N3 C7 C8 N6 -169.3(5) . . . . ?
N3 C7 C8 C9 9.6(8) . . . . ?
N12 C20 C21 C22 0.8(10) . . . . ?
N12 C24 C23 C22 0.3(12) . . . . ?
O5 S2 C28 F3 -176.4(4) . . . . ?
O5 S2 C28 F2 -58.7(5) . . . . ?
O5 S2 C28 F1 65.0(6) . . . . ?
C6 N4 C7 N3 0.9(5) . . . . ?
C6 N4 C7 C8 -174.5(4) . . . . ?
C6 N2 N3 C7 0.0(5) . . . . ?
C6 C5 C4 C3 178.2(5) . . . . ?
O8 S1 C27 F4 63.8(6) . . . . ?
O8 S1 C27 F5 -176.9(6) . . . . ?
O8 S1 C27 F6 -57.7(7) . . . . ?
O7 S1 C27 F4 -177.7(6) . . . . ?
O7 S1 C27 F5 -58.4(7) . . . . ?
O7 S1 C27 F6 60.9(7) . . . . ?
O3 S2 C28 F3 -57.5(5) . . . . ?
O3 S2 C28 F2 60.2(5) . . . . ?
O3 S2 C28 F1 -176.1(5) . . . . ?
N6 C8 C9 C10 0.4(10) . . . . ?
N6 C12 C11 C10 1.2(13) . . . . ?
C5 N1 C1 C2 -0.2(8) . . . . ?
C5 C4 C3 C2 1.5(9) . . . . ?
C18 N10 C19 N9 -0.9(5) . . . . ?
C18 N10 C19 C20 -178.0(4) . . . . ?
C18 N8 N9 C19 -0.6(5) . . . . ?
C18 C17 C16 C15 -179.0(5) . . . . ?
C19 N10 C18 N8 0.5(5) . . . . ?
C19 N10 C18 C17 -179.7(4) . . . . ?
C19 C20 C21 C22 -178.0(6) . . . . ?
C17 N7 C13 C14 -0.8(8) . . . . ?
C17 C16 C15 C14 -0.3(9) . . . . ?
O6 S1 C27 F4 -58.0(7) . . . . ?
O6 S1 C27 F5 61.3(7) . . . . ?
O6 S1 C27 F6 -179.4(7) . . . . ?
C7 N4 C6 N2 -0.9(5) . . . . ?
C7 N4 C6 C5 177.8(4) . . . . ?
C7 C8 C9 C10 -178.4(6) . . . . ?
C13 N7 C17 C18 179.6(4) . . . . ?
C13 N7 C17 C16 0.3(7) . . . . ?
C13 C14 C15 C16 -0.2(9) . . . . ?
C1 N1 C5 C6 -179.0(4) . . . . ?
C1 N1 C5 C4 0.2(7) . . . . ?
C20 N12 C24 C23 0.8(9) . . . . ?
C20 C21 C22 C23 0.2(12) . . . . ?
C4 C3 C2 C1 -1.5(10) . . . . ?
C8 N6 C12 C11 0.0(10) . . . . ?
C8 C9 C10 C11 0.8(13) . . . . ?
C24 N12 C20 C19 177.6(5) . . . . ?
C24 N12 C20 C21 -1.3(8) . . . . ?
C24 C23 C22 C21 -0.8(12) . . . . ?
C12 N6 C8 C7 177.9(5) . . . . ?
C12 N6 C8 C9 -0.9(9) . . . . ?
C12 C11 C10 C9 -1.6(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
