# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
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data_thomas_jes418_0m
_database_code_depnum_ccdc_archive 'CCDC 2325953'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2023-12-07
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H46 F3 Fe N3 P2'
_chemical_formula_sum            'C52 H46 F3 Fe N3 P2'
_chemical_formula_weight         887.71
_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'
P P 0.1023 0.0942 '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                   11.7110(5)
_cell_length_b                   12.5996(5)
_cell_length_c                   16.8271(8)
_cell_angle_alpha                96.3440(14)
_cell_angle_beta                 100.6083(15)
_cell_angle_gamma                116.0944(13)
_cell_volume                     2139.53(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1064 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.9016.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.0310
-1.00 0.00 0.00 0.0350
-1.00 -1.00 0.00 0.0320
-1.00 1.00 1.00 0.0430
-1.00 0.00 1.00 0.0340
-1.00 -1.00 1.00 0.0330
0.00 -1.00 -1.00 0.0320
0.00 1.00 1.00 0.0380
0.00 -1.00 0.00 0.0360
0.00 1.00 0.00 0.0200
0.00 -1.00 1.00 0.0320
0.00 1.00 -1.00 0.0070
1.00 0.00 1.00 0.0370
1.00 0.00 0.00 0.0230
1.00 1.00 0.00 0.0230
1.00 -1.00 -1.00 0.0510
1.00 0.00 -1.00 0.0310

_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            106352
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7425
_reflns_number_total             8759
_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       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8759
_refine_ls_number_restraints     516
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.021
_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)+(0.0369P)²+1.3820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C18(H18), C19(H19), C20(H20), C21(H21),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C52(H52),
 C51(H51), C50(H50), C49(H49), C48(H48), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.47078(2) 0.19114(2) 0.71085(2) 0.01781(7) Uani 1 1 d . . . . .
P1 P 0.60473(4) 0.26037(4) 0.83682(3) 0.01860(10) Uani 1 1 d . . . . .
P2 P 0.38877(4) 0.31417(4) 0.68419(3) 0.01815(10) Uani 1 1 d . . . . .
F1 F 1.18737(13) 0.53108(12) 0.59803(10) 0.0490(3) Uani 1 1 d . . . . .
F2 F 1.13071(12) 0.66998(11) 0.58328(9) 0.0461(3) Uani 1 1 d . . . . .
F3 F 1.19594(13) 0.64639(12) 0.70440(9) 0.0499(3) Uani 1 1 d . . . . .
N1 N 0.51812(15) 0.05742(13) 0.70894(9) 0.0222(3) Uani 1 1 d . . . . .
N2 N 0.38060(15) 0.10553(13) 0.58849(9) 0.0223(3) Uani 1 1 d . . . . .
N3 N 0.24889(15) 0.03197(14) 0.77666(10) 0.0261(3) Uani 1 1 d . . . . .
C40 C 0.26879(17) 0.22846(15) 0.58407(11) 0.0216(4) Uani 1 1 d . . . . .
C23 C 0.74842(17) 0.41193(15) 0.87324(11) 0.0218(4) Uani 1 1 d . . . . .
C1 C 0.50420(19) 0.18158(16) 0.56683(12) 0.0255(4) Uani 1 1 d . . . . .
H1 H 0.506(2) 0.163(2) 0.5064(14) 0.037(6) Uiso 1 1 d . . . . .
C2 C 0.59415(18) 0.25756(15) 0.63434(11) 0.0234(4) Uani 1 1 d . . . . .
C3 C 0.72745(18) 0.33993(16) 0.63037(11) 0.0243(4) Uani 1 1 d . . . . .
C4 C 0.75874(19) 0.45283(17) 0.60984(12) 0.0272(4) Uani 1 1 d . . . . .
H4 H 0.691590 0.476020 0.597436 0.033 Uiso 1 1 calc R U . . .
C5 C 0.88493(19) 0.53082(17) 0.60729(12) 0.0291(4) Uani 1 1 d . . . . .
H5 H 0.903701 0.606929 0.593640 0.035 Uiso 1 1 calc R U . . .
C6 C 0.98446(19) 0.49861(17) 0.62456(12) 0.0288(4) Uani 1 1 d . . . . .
C8 C 0.9555(2) 0.38602(18) 0.64338(12) 0.0302(4) Uani 1 1 d . . . . .
H8 H 1.022798 0.362788 0.654580 0.036 Uiso 1 1 calc R U . . .
C9 C 0.82901(19) 0.30813(17) 0.64578(12) 0.0290(4) Uani 1 1 d . . . . .
H9 H 0.810385 0.231332 0.658140 0.035 Uiso 1 1 calc R U . . .
C10 C 0.35115(19) -0.02371(16) 0.57861(11) 0.0268(4) Uani 1 1 d . . . . .
H10A H 0.335560 -0.059301 0.519698 0.032 Uiso 1 1 calc R U . . .
H10B H 0.270878 -0.070441 0.596636 0.032 Uiso 1 1 calc R U . . .
C11 C 0.46720(19) -0.02942(16) 0.63080(11) 0.0272(4) Uani 1 1 d . . . . .
H11A H 0.439342 -0.111976 0.641052 0.033 Uiso 1 1 calc R U . . .
H11B H 0.536938 -0.010865 0.601069 0.033 Uiso 1 1 calc R U . . .
C12 C 0.33499(17) 0.09816(15) 0.75243(11) 0.0214(4) Uani 1 1 d . . . . .
C13 C 0.17224(18) -0.06221(16) 0.81620(12) 0.0257(4) Uani 1 1 d . . . . .
C14 C 0.0561(2) -0.16144(18) 0.74912(13) 0.0355(5) Uani 1 1 d . . . . .
H14A H -0.001636 -0.129477 0.724877 0.053 Uiso 1 1 calc R U . . .
H14B H 0.006711 -0.229249 0.773368 0.053 Uiso 1 1 calc R U . . .
H14C H 0.088474 -0.189521 0.705888 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1264(2) -0.0070(2) 0.88016(14) 0.0376(5) Uani 1 1 d . . . . .
H15A H 0.203088 0.055045 0.923238 0.056 Uiso 1 1 calc R U . . .
H15B H 0.070478 -0.070291 0.905244 0.056 Uiso 1 1 calc R U . . .
H15C H 0.076021 0.030043 0.853247 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2633(2) -0.10976(19) 0.85579(14) 0.0350(5) Uani 1 1 d . . . . .
H16A H 0.295506 -0.139472 0.813206 0.052 Uiso 1 1 calc R U . . .
H16B H 0.214725 -0.176040 0.881485 0.052 Uiso 1 1 calc R U . . .
H16C H 0.338163 -0.044287 0.898123 0.052 Uiso 1 1 calc R U . . .
C17 C 0.61593(17) 0.06202(15) 0.76709(11) 0.0220(4) Uani 1 1 d . . . . .
C7 C 1.1225(2) 0.58506(18) 0.62698(14) 0.0346(5) Uani 1 1 d . . . . .
C18 C 0.66771(19) -0.02131(17) 0.76399(12) 0.0277(4) Uani 1 1 d . . . . .
H18 H 0.630632 -0.087820 0.718002 0.033 Uiso 1 1 calc R U . . .
C19 C 0.77040(19) -0.00680(17) 0.82652(13) 0.0292(4) Uani 1 1 d . . . . .
H19 H 0.802185 -0.064285 0.822903 0.035 Uiso 1 1 calc R U . . .
C20 C 0.82961(19) 0.08968(18) 0.89525(12) 0.0287(4) Uani 1 1 d . . . . .
H20 H 0.900945 0.098543 0.937771 0.034 Uiso 1 1 calc R U . . .
C21 C 0.78119(18) 0.17242(17) 0.89966(12) 0.0258(4) Uani 1 1 d . . . . .
H21 H 0.821038 0.239382 0.945531 0.031 Uiso 1 1 calc R U . . .
C22 C 0.67612(17) 0.15919(15) 0.83859(11) 0.0214(4) Uani 1 1 d . . . . .
C24 C 0.85217(19) 0.43892(17) 0.83638(12) 0.0278(4) Uani 1 1 d . . . . .
H24 H 0.850722 0.376957 0.797858 0.033 Uiso 1 1 calc R U . . .
C25 C 0.95753(19) 0.55462(18) 0.85488(13) 0.0316(4) Uani 1 1 d . . . . .
H25 H 1.027554 0.571527 0.829167 0.038 Uiso 1 1 calc R U . . .
C26 C 0.96048(19) 0.64538(17) 0.91086(12) 0.0309(4) Uani 1 1 d . . . . .
H26 H 1.031819 0.725116 0.922976 0.037 Uiso 1 1 calc R U . . .
C27 C 0.8599(2) 0.62005(17) 0.94899(12) 0.0321(4) Uani 1 1 d . . . . .
H27 H 0.862581 0.682231 0.987959 0.038 Uiso 1 1 calc R U . . .
C28 C 0.75450(19) 0.50388(17) 0.93076(12) 0.0282(4) Uani 1 1 d . . . . .
H28 H 0.685956 0.487079 0.957794 0.034 Uiso 1 1 calc R U . . .
C29 C 0.53125(17) 0.24952(15) 0.92509(10) 0.0205(3) Uani 1 1 d . . . . .
C30 C 0.54535(19) 0.18437(17) 0.98441(11) 0.0264(4) Uani 1 1 d . . . . .
H30 H 0.595133 0.142416 0.980179 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4869(2) 0.18010(18) 1.05019(12) 0.0312(4) Uani 1 1 d . . . . .
H31 H 0.495212 0.133568 1.089482 0.037 Uiso 1 1 calc R U . . .
C32 C 0.4174(2) 0.24305(18) 1.05822(12) 0.0316(4) Uani 1 1 d . . . . .
H32 H 0.380211 0.242248 1.103927 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4020(2) 0.30752(18) 0.99934(12) 0.0308(4) Uani 1 1 d . . . . .
H33 H 0.353896 0.350874 1.004645 0.037 Uiso 1 1 calc R U . . .
C34 C 0.45641(18) 0.30922(16) 0.93266(12) 0.0262(4) Uani 1 1 d . . . . .
H34 H 0.442613 0.351508 0.891633 0.031 Uiso 1 1 calc R U . . .
C35 C 0.27492(18) 0.12615(15) 0.54757(11) 0.0226(4) Uani 1 1 d . . . . .
C36 C 0.18382(19) 0.05149(16) 0.47384(11) 0.0279(4) Uani 1 1 d . . . . .
H36 H 0.189162 -0.016863 0.448581 0.034 Uiso 1 1 calc R U . . .
C37 C 0.0856(2) 0.07680(17) 0.43734(12) 0.0314(4) Uani 1 1 d . . . . .
H37 H 0.022908 0.025104 0.387297 0.038 Uiso 1 1 calc R U . . .
C38 C 0.07763(19) 0.17729(17) 0.47327(12) 0.0293(4) Uani 1 1 d . . . . .
H38 H 0.009676 0.194112 0.448022 0.035 Uiso 1 1 calc R U . . .
C39 C 0.16935(18) 0.25277(16) 0.54607(11) 0.0252(4) Uani 1 1 d . . . . .
H39 H 0.164424 0.321867 0.570353 0.030 Uiso 1 1 calc R U . . .
C47 C 0.49120(17) 0.46596(15) 0.66920(11) 0.0208(3) Uani 1 1 d . . . . .
C52 C 0.46139(19) 0.51046(16) 0.60058(12) 0.0250(4) Uani 1 1 d . . . . .
H52 H 0.383343 0.461127 0.557586 0.030 Uiso 1 1 calc R U . . .
C51 C 0.5459(2) 0.62734(17) 0.59490(12) 0.0300(4) Uani 1 1 d . . . . .
H51 H 0.525728 0.657061 0.547661 0.036 Uiso 1 1 calc R U . . .
C50 C 0.6587(2) 0.70014(17) 0.65733(13) 0.0302(4) Uani 1 1 d . . . . .
H50 H 0.716190 0.779572 0.652910 0.036 Uiso 1 1 calc R U . . .
C49 C 0.68819(19) 0.65745(17) 0.72646(13) 0.0301(4) Uani 1 1 d . . . . .
H49 H 0.764855 0.708100 0.770123 0.036 Uiso 1 1 calc R U . . .
C48 C 0.60533(18) 0.54031(16) 0.73182(12) 0.0257(4) Uani 1 1 d . . . . .
H48 H 0.626828 0.510623 0.778772 0.031 Uiso 1 1 calc R U . . .
C41 C 0.28470(17) 0.34327(16) 0.74381(11) 0.0215(3) Uani 1 1 d . . . . .
C42 C 0.32355(19) 0.45638(17) 0.79220(11) 0.0264(4) Uani 1 1 d . . . . .
H42 H 0.403339 0.523732 0.791459 0.032 Uiso 1 1 calc R U . . .
C43 C 0.2465(2) 0.47168(19) 0.84169(12) 0.0331(4) Uani 1 1 d . . . . .
H43 H 0.274642 0.548899 0.875292 0.040 Uiso 1 1 calc R U . . .
C44 C 0.1292(2) 0.3748(2) 0.84198(12) 0.0337(4) Uani 1 1 d . . . . .
H44 H 0.076711 0.385543 0.875711 0.040 Uiso 1 1 calc R U . . .
C45 C 0.08782(19) 0.26198(19) 0.79315(12) 0.0304(4) Uani 1 1 d . . . . .
H45 H 0.006727 0.195551 0.793072 0.037 Uiso 1 1 calc R U . . .
C46 C 0.16496(18) 0.24610(17) 0.74437(11) 0.0252(4) Uani 1 1 d . . . . .
H46 H 0.136285 0.168584 0.711030 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.2086(5) . ?
Fe1 P2 2.1980(5) . ?
Fe1 N1 1.9908(14) . ?
Fe1 N2 2.0554(15) . ?
Fe1 C2 2.0747(18) . ?
Fe1 C12 1.8283(18) . ?
P1 C23 1.8409(18) . ?
P1 C22 1.8060(17) . ?
P1 C29 1.8378(17) . ?
P2 C40 1.8359(18) . ?
P2 C47 1.8330(17) . ?
P2 C41 1.8406(17) . ?
F1 C7 1.339(2) . ?
F2 C7 1.343(2) . ?
F3 C7 1.347(3) . ?
N1 C11 1.449(2) . ?
N1 C17 1.338(2) . ?
N2 C1 1.482(2) . ?
N2 C10 1.491(2) . ?
N2 C35 1.443(2) . ?
N3 C12 1.168(2) . ?
N3 C13 1.454(2) . ?
C40 C35 1.402(2) . ?
C40 C39 1.394(3) . ?
C23 C24 1.392(3) . ?
C23 C28 1.392(2) . ?
C1 H1 1.02(2) . ?
C1 C2 1.322(3) . ?
C2 C3 1.465(3) . ?
C3 C4 1.405(3) . ?
C3 C9 1.404(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C6 C8 1.394(3) . ?
C6 C7 1.490(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.511(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.521(3) . ?
C13 C15 1.519(3) . ?
C13 C16 1.526(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.426(2) . ?
C17 C22 1.431(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(3) . ?
C29 C34 1.397(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(3) . ?
C39 H39 0.9500 . ?
C47 C52 1.392(3) . ?
C47 C48 1.391(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.393(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.378(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.384(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.389(3) . ?
C48 H48 0.9500 . ?
C41 C42 1.392(2) . ?
C41 C46 1.401(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(3) . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P1 109.518(18) . . ?
N1 Fe1 P1 83.83(5) . . ?
N1 Fe1 P2 166.64(5) . . ?
N1 Fe1 N2 81.63(6) . . ?
N1 Fe1 C2 87.19(6) . . ?
N2 Fe1 P1 163.59(4) . . ?
N2 Fe1 P2 85.20(4) . . ?
N2 Fe1 C2 67.52(7) . . ?
C2 Fe1 P1 104.25(5) . . ?
C2 Fe1 P2 89.88(5) . . ?
C12 Fe1 P1 89.85(6) . . ?
C12 Fe1 P2 92.83(5) . . ?
C12 Fe1 N1 86.50(7) . . ?
C12 Fe1 N2 96.82(7) . . ?
C12 Fe1 C2 163.83(7) . . ?
C23 P1 Fe1 124.48(6) . . ?
C22 P1 Fe1 101.32(6) . . ?
C22 P1 C23 103.77(8) . . ?
C22 P1 C29 106.58(8) . . ?
C29 P1 Fe1 117.90(6) . . ?
C29 P1 C23 100.94(8) . . ?
C40 P2 Fe1 100.77(6) . . ?
C40 P2 C41 101.20(8) . . ?
C47 P2 Fe1 121.55(6) . . ?
C47 P2 C40 106.24(8) . . ?
C47 P2 C41 101.32(8) . . ?
C41 P2 Fe1 122.90(6) . . ?
C11 N1 Fe1 115.94(12) . . ?
C17 N1 Fe1 122.48(12) . . ?
C17 N1 C11 119.51(15) . . ?
C1 N2 Fe1 89.49(10) . . ?
C1 N2 C10 112.43(14) . . ?
C10 N2 Fe1 108.84(11) . . ?
C35 N2 Fe1 117.12(11) . . ?
C35 N2 C1 110.57(14) . . ?
C35 N2 C10 115.60(14) . . ?
C12 N3 C13 162.05(18) . . ?
C35 C40 P2 115.63(13) . . ?
C39 C40 P2 125.15(14) . . ?
C39 C40 C35 119.06(16) . . ?
C24 C23 P1 118.04(13) . . ?
C24 C23 C28 118.17(17) . . ?
C28 C23 P1 123.58(14) . . ?
N2 C1 H1 117.0(13) . . ?
C2 C1 N2 109.69(16) . . ?
C2 C1 H1 133.2(13) . . ?
C1 C2 Fe1 93.28(12) . . ?
C1 C2 C3 120.62(16) . . ?
C3 C2 Fe1 145.90(14) . . ?
C4 C3 C2 121.69(16) . . ?
C9 C3 C2 121.12(16) . . ?
C9 C3 C4 117.19(17) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.45(18) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.35(18) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C8 119.39(18) . . ?
C5 C6 C7 120.73(18) . . ?
C8 C6 C7 119.82(18) . . ?
C6 C8 H8 120.0 . . ?
C9 C8 C6 120.09(18) . . ?
C9 C8 H8 120.0 . . ?
C3 C9 H9 119.2 . . ?
C8 C9 C3 121.50(18) . . ?
C8 C9 H9 119.2 . . ?
N2 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
N2 C10 C11 108.60(15) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
N1 C11 C10 109.47(14) . . ?
N1 C11 H11A 109.8 . . ?
N1 C11 H11B 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 Fe1 175.38(15) . . ?
N3 C13 C14 107.74(15) . . ?
N3 C13 C15 108.48(15) . . ?
N3 C13 C16 106.44(15) . . ?
C14 C13 C16 110.68(17) . . ?
C15 C13 C14 111.33(17) . . ?
C15 C13 C16 111.94(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 125.67(16) . . ?
N1 C17 C22 118.06(15) . . ?
C18 C17 C22 116.27(16) . . ?
F1 C7 F2 106.52(17) . . ?
F1 C7 F3 105.23(17) . . ?
F1 C7 C6 113.26(17) . . ?
F2 C7 F3 105.51(16) . . ?
F2 C7 C6 113.11(18) . . ?
F3 C7 C6 112.53(17) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.94(17) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.12(17) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.08(18) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.32(17) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 P1 113.11(13) . . ?
C21 C22 P1 125.61(14) . . ?
C21 C22 C17 121.24(16) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.15(17) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.84(18) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.90(18) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.31(18) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.62(18) . . ?
C27 C28 H28 119.7 . . ?
C30 C29 P1 123.58(13) . . ?
C30 C29 C34 118.26(16) . . ?
C34 C29 P1 118.16(14) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.61(17) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.26(18) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.62(17) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.40(18) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.78(18) . . ?
C33 C34 H34 119.6 . . ?
C40 C35 N2 117.11(15) . . ?
C36 C35 N2 122.77(16) . . ?
C36 C35 C40 120.10(17) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.96(18) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.52(18) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.64(18) . . ?
C39 C38 H38 120.2 . . ?
C40 C39 H39 119.6 . . ?
C38 C39 C40 120.71(17) . . ?
C38 C39 H39 119.6 . . ?
C52 C47 P2 124.40(14) . . ?
C48 C47 P2 116.63(13) . . ?
C48 C47 C52 118.97(16) . . ?
C47 C52 H52 120.0 . . ?
C47 C52 C51 120.03(18) . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 119.8 . . ?
C50 C51 C52 120.46(18) . . ?
C50 C51 H51 119.8 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C49 119.97(17) . . ?
C49 C50 H50 120.0 . . ?
C50 C49 H49 120.1 . . ?
C50 C49 C48 119.79(19) . . ?
C48 C49 H49 120.1 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.76(18) . . ?
C49 C48 H48 119.6 . . ?
C42 C41 P2 122.67(14) . . ?
C42 C41 C46 118.58(16) . . ?
C46 C41 P2 118.64(13) . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.58(18) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.10(18) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.13(18) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.94(18) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.65(18) . . ?
C45 C46 H46 119.7 . . ?

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 P1 C23 C24 -64.98(16) . . . . ?
Fe1 P1 C23 C28 109.71(15) . . . . ?
Fe1 P1 C22 C17 -7.24(13) . . . . ?
Fe1 P1 C22 C21 170.53(15) . . . . ?
Fe1 P1 C29 C30 119.36(15) . . . . ?
Fe1 P1 C29 C34 -60.16(15) . . . . ?
Fe1 P2 C40 C35 -9.14(14) . . . . ?
Fe1 P2 C40 C39 166.24(14) . . . . ?
Fe1 P2 C47 C52 126.72(14) . . . . ?
Fe1 P2 C47 C48 -53.85(15) . . . . ?
Fe1 P2 C41 C42 115.01(14) . . . . ?
Fe1 P2 C41 C46 -61.16(16) . . . . ?
Fe1 N1 C11 C10 -20.38(19) . . . . ?
Fe1 N1 C17 C18 -170.61(14) . . . . ?
Fe1 N1 C17 C22 8.6(2) . . . . ?
Fe1 N2 C1 C2 -1.37(15) . . . . ?
Fe1 N2 C10 C11 -41.08(17) . . . . ?
Fe1 N2 C35 C40 19.35(19) . . . . ?
Fe1 N2 C35 C36 -162.46(14) . . . . ?
Fe1 C2 C3 C4 -101.2(3) . . . . ?
Fe1 C2 C3 C9 79.8(3) . . . . ?
P1 C23 C24 C25 173.65(15) . . . . ?
P1 C23 C28 C27 -173.06(15) . . . . ?
P1 C29 C30 C31 179.88(15) . . . . ?
P1 C29 C34 C33 -177.94(15) . . . . ?
P2 C40 C35 N2 -5.2(2) . . . . ?
P2 C40 C35 C36 176.61(13) . . . . ?
P2 C40 C39 C38 -175.24(14) . . . . ?
P2 C47 C52 C51 -179.90(14) . . . . ?
P2 C47 C48 C49 -179.10(14) . . . . ?
P2 C41 C42 C43 -174.56(15) . . . . ?
P2 C41 C46 C45 175.34(14) . . . . ?
N1 C17 C18 C19 178.68(18) . . . . ?
N1 C17 C22 P1 0.4(2) . . . . ?
N1 C17 C22 C21 -177.43(16) . . . . ?
N2 C1 C2 Fe1 1.36(15) . . . . ?
N2 C1 C2 C3 177.59(15) . . . . ?
N2 C10 C11 N1 39.8(2) . . . . ?
N2 C35 C36 C37 -179.41(17) . . . . ?
C40 P2 C47 C52 12.69(17) . . . . ?
C40 P2 C47 C48 -167.88(13) . . . . ?
C40 P2 C41 C42 -134.19(16) . . . . ?
C40 P2 C41 C46 49.63(16) . . . . ?
C40 C35 C36 C37 -1.3(3) . . . . ?
C23 P1 C22 C17 -137.28(13) . . . . ?
C23 P1 C22 C21 40.49(17) . . . . ?
C23 P1 C29 C30 -101.64(16) . . . . ?
C23 P1 C29 C34 78.84(15) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C1 N2 C10 C11 56.43(19) . . . . ?
C1 N2 C35 C40 -81.10(18) . . . . ?
C1 N2 C35 C36 97.08(19) . . . . ?
C1 C2 C3 C4 85.5(2) . . . . ?
C1 C2 C3 C9 -93.5(2) . . . . ?
C2 C3 C4 C5 179.10(18) . . . . ?
C2 C3 C9 C8 -179.02(18) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C3 C9 C8 1.9(3) . . . . ?
C4 C5 C6 C8 0.9(3) . . . . ?
C4 C5 C6 C7 -176.27(18) . . . . ?
C5 C6 C8 C9 -0.8(3) . . . . ?
C5 C6 C7 F1 -144.36(19) . . . . ?
C5 C6 C7 F2 -23.0(3) . . . . ?
C5 C6 C7 F3 96.4(2) . . . . ?
C6 C8 C9 C3 -0.6(3) . . . . ?
C8 C6 C7 F1 38.5(3) . . . . ?
C8 C6 C7 F2 159.82(18) . . . . ?
C8 C6 C7 F3 -80.7(2) . . . . ?
C9 C3 C4 C5 -1.9(3) . . . . ?
C10 N2 C1 C2 -111.60(17) . . . . ?
C10 N2 C35 C40 149.72(15) . . . . ?
C10 N2 C35 C36 -32.1(2) . . . . ?
C11 N1 C17 C18 -7.7(3) . . . . ?
C11 N1 C17 C22 171.52(15) . . . . ?
C12 N3 C13 C14 -116.1(6) . . . . ?
C12 N3 C13 C15 123.2(5) . . . . ?
C12 N3 C13 C16 2.6(6) . . . . ?
C17 N1 C11 C10 175.58(15) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C7 C6 C8 C9 176.37(18) . . . . ?
C18 C17 C22 P1 179.70(13) . . . . ?
C18 C17 C22 C21 1.8(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C20 C21 C22 P1 -179.69(14) . . . . ?
C20 C21 C22 C17 -2.1(3) . . . . ?
C22 P1 C23 C24 49.44(16) . . . . ?
C22 P1 C23 C28 -135.88(16) . . . . ?
C22 P1 C29 C30 6.45(18) . . . . ?
C22 P1 C29 C34 -173.08(14) . . . . ?
C22 C17 C18 C19 -0.5(3) . . . . ?
C24 C23 C28 C27 1.6(3) . . . . ?
C24 C25 C26 C27 1.1(3) . . . . ?
C25 C26 C27 C28 -0.8(3) . . . . ?
C26 C27 C28 C23 -0.6(3) . . . . ?
C28 C23 C24 C25 -1.3(3) . . . . ?
C29 P1 C23 C24 159.72(15) . . . . ?
C29 P1 C23 C28 -25.60(18) . . . . ?
C29 P1 C22 C17 116.65(13) . . . . ?
C29 P1 C22 C21 -65.58(17) . . . . ?
C29 C30 C31 C32 -1.7(3) . . . . ?
C30 C29 C34 C33 2.5(3) . . . . ?
C30 C31 C32 C33 2.1(3) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C29 -2.2(3) . . . . ?
C34 C29 C30 C31 -0.6(3) . . . . ?
C35 N2 C1 C2 117.55(17) . . . . ?
C35 N2 C10 C11 -175.31(14) . . . . ?
C35 C40 C39 C38 0.0(3) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C36 C37 C38 C39 0.2(3) . . . . ?
C37 C38 C39 C40 -0.6(3) . . . . ?
C39 C40 C35 N2 179.17(15) . . . . ?
C39 C40 C35 C36 0.9(3) . . . . ?
C47 P2 C40 C35 118.46(13) . . . . ?
C47 P2 C40 C39 -66.16(16) . . . . ?
C47 P2 C41 C42 -24.90(17) . . . . ?
C47 P2 C41 C46 158.93(14) . . . . ?
C47 C52 C51 C50 -0.7(3) . . . . ?
C52 C47 C48 C49 0.4(3) . . . . ?
C52 C51 C50 C49 -0.4(3) . . . . ?
C51 C50 C49 C48 1.4(3) . . . . ?
C50 C49 C48 C47 -1.4(3) . . . . ?
C48 C47 C52 C51 0.7(3) . . . . ?
C41 P2 C40 C35 -136.10(13) . . . . ?
C41 P2 C40 C39 39.27(17) . . . . ?
C41 P2 C47 C52 -92.66(16) . . . . ?
C41 P2 C47 C48 86.77(14) . . . . ?
C41 C42 C43 C44 -1.2(3) . . . . ?
C42 C41 C46 C45 -1.0(3) . . . . ?
C42 C43 C44 C45 0.1(3) . . . . ?
C43 C44 C45 C46 0.5(3) . . . . ?
C44 C45 C46 C41 -0.1(3) . . . . ?
C46 C41 C42 C43 1.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_thomas_jes143_0m
_database_code_depnum_ccdc_archive 'CCDC 2325956'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 Fe N4 P2'
_chemical_formula_sum            'C48 H50 Fe N4 P2'
_chemical_formula_weight         800.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   10.7765(8)
_cell_length_b                   13.6127(9)
_cell_length_c                   14.6156(10)
_cell_angle_alpha                90.015(2)
_cell_angle_beta                 96.865(3)
_cell_angle_gamma                100.703(2)
_cell_volume                     2091.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0686 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.7436.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            101157
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         1.938
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7249
_reflns_number_total             8545
_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       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8545
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.092
_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)+(0.0391P)²+1.0320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0890
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C48-C46B \\sim C48-C46A
 with sigma of 0.02
 C48-C45B \\sim C48-C45A
 with sigma of 0.02
 C48-C47B \\sim C48-C47A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C45B) = Uanis(C45A)
4. Rigid body (RIGU) restrains
 C48, C46B, C45B, C47B, C47A, C46A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=
 Sof(H45F)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(1)
 Sof(C46B)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C45B)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=Sof(C47B)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
6.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C41(H41), C18(H18), C12(H12), C34(H34), C24(H24), C44(H44),
 C30(H30), C17(H17), C32(H32), C25(H25), C28(H28), C37(H37), C19(H19), C31(H31),
  C22(H22), C29(H29), C36(H36), C26(H26), C42(H42), C38(H38), C23(H23),
 C20(H20), C10(H10), C35(H35), C16(H16), C11(H11), C13(H13)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C46B(H46A,H46B,H46C),
 C45B(H45A,H45B,H45C), C47B(H47A,H47B,H47C), C47A(H47D,H47E,H47F), C45A(H45D,
 H45E,H45F), C46A(H46D,H46E,H46F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.66645(2) 0.28552(2) 0.75452(2) 0.02631(7) Uani 1 1 d . . . . .
P2 P 0.86865(4) 0.35445(3) 0.74614(3) 0.02600(10) Uani 1 1 d . . . . .
P1 P 0.64498(4) 0.12056(3) 0.77032(3) 0.02731(10) Uani 1 1 d . . . . .
N3 N 0.67094(14) 0.31474(12) 0.96003(10) 0.0327(3) Uani 1 1 d . . . . .
N2 N 0.63905(14) 0.42602(11) 0.74554(10) 0.0326(3) Uani 1 1 d . . . . .
N1 N 0.47782(14) 0.25851(12) 0.75250(10) 0.0334(3) Uani 1 1 d . . . . .
N4 N 0.61441(16) 0.28415(12) 0.54753(10) 0.0370(4) Uani 1 1 d . . . . .
C21 C 0.69861(16) 0.03898(13) 0.68854(12) 0.0295(4) Uani 1 1 d . . . . .
C43 C 0.9494(2) 0.66388(14) 0.75776(13) 0.0406(4) Uani 1 1 d . . . . .
H43 H 1.019930 0.717347 0.757412 0.049 Uiso 1 1 calc R U . . .
C41 C 0.7246(2) 0.60646(14) 0.76361(13) 0.0392(4) Uani 1 1 d . . . . .
H41 H 0.643942 0.622052 0.770986 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8095(2) 0.00639(15) 1.04883(13) 0.0406(4) Uani 1 1 d . . . . .
H18 H 0.845178 -0.017438 1.105190 0.049 Uiso 1 1 calc R U . . .
C27 C 0.99433(16) 0.34137(12) 0.83903(11) 0.0277(3) Uani 1 1 d . . . . .
C12 C 0.27586(19) -0.03589(17) 0.71775(13) 0.0436(5) Uani 1 1 d . . . . .
H12 H 0.230312 -0.102870 0.713501 0.052 Uiso 1 1 calc R U . . .
C34 C 0.9215(2) 0.23046(14) 0.61096(14) 0.0407(5) Uani 1 1 d . . . . .
H34 H 0.871895 0.179457 0.642550 0.049 Uiso 1 1 calc R U . . .
C24 C 0.78614(19) -0.06796(15) 0.55424(14) 0.0402(4) Uani 1 1 d . . . . .
H24 H 0.816357 -0.104110 0.508690 0.048 Uiso 1 1 calc R U . . .
C44 C 0.96502(19) 0.56529(14) 0.75193(12) 0.0348(4) Uani 1 1 d . . . . .
H44 H 1.047906 0.551329 0.750320 0.042 Uiso 1 1 calc R U . . .
C30 C 1.16566(18) 0.30596(15) 0.98881(13) 0.0372(4) Uani 1 1 d . . . . .
H30 H 1.223119 0.292930 1.039883 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5071(2) 0.3084(2) 1.05775(18) 0.0642(7) Uani 1 1 d . . . . .
H4A H 0.489261 0.316936 1.121151 0.096 Uiso 1 1 calc R U . . .
H4B H 0.469526 0.240198 1.035378 0.096 Uiso 1 1 calc R U . . .
H4C H 0.470390 0.356416 1.018225 0.096 Uiso 1 1 calc R U . . .
C17 C 0.6839(2) -0.02902(15) 1.01546(13) 0.0412(4) Uani 1 1 d . . . . .
H17 H 0.632738 -0.076190 1.049783 0.049 Uiso 1 1 calc R U . . .
C32 C 1.08762(17) 0.28572(14) 0.82798(13) 0.0338(4) Uani 1 1 d . . . . .
H32 H 1.093084 0.259235 0.768759 0.041 Uiso 1 1 calc R U . . .
C25 C 0.68999(19) -0.01492(14) 0.52958(13) 0.0375(4) Uani 1 1 d . . . . .
H25 H 0.654017 -0.014641 0.467009 0.045 Uiso 1 1 calc R U . . .
C28 C 0.98960(16) 0.38061(13) 0.92658(12) 0.0297(4) Uani 1 1 d . . . . .
H28 H 0.927588 0.419955 0.935240 0.036 Uiso 1 1 calc R U . . .
C37 C 1.0647(2) 0.37525(16) 0.51763(15) 0.0508(6) Uani 1 1 d . . . . .
H37 H 1.114364 0.425945 0.485770 0.061 Uiso 1 1 calc R U . . .
C19 C 0.88338(19) 0.07690(15) 0.99980(13) 0.0396(4) Uani 1 1 d . . . . .
H19 H 0.969771 0.102041 1.022630 0.048 Uiso 1 1 calc R U . . .
C31 C 1.17291(18) 0.26839(15) 0.90248(13) 0.0382(4) Uani 1 1 d . . . . .
H31 H 1.236461 0.230504 0.893905 0.046 Uiso 1 1 calc R U . . .
C22 C 0.79476(18) -0.01505(14) 0.71250(13) 0.0347(4) Uani 1 1 d . . . . .
H22 H 0.831022 -0.015697 0.774973 0.042 Uiso 1 1 calc R U . . .
C29 C 1.07451(18) 0.36275(14) 1.00107(12) 0.0339(4) Uani 1 1 d . . . . .
H29 H 1.070121 0.389445 1.060411 0.041 Uiso 1 1 calc R U . . .
C33 C 0.94094(16) 0.32844(13) 0.64311(11) 0.0284(3) Uani 1 1 d . . . . .
C7 C 0.42016(18) 0.34479(15) 0.72723(14) 0.0390(4) Uani 1 1 d . . . . .
H7A H 0.339170 0.340142 0.754009 0.047 Uiso 1 1 calc R U . . .
H7B H 0.402030 0.347564 0.659361 0.047 Uiso 1 1 calc R U . . .
C9 C 0.40956(17) 0.16567(15) 0.73808(12) 0.0330(4) Uani 1 1 d . . . . .
C36 C 1.0446(2) 0.27786(16) 0.48672(14) 0.0425(5) Uani 1 1 d . . . . .
H36 H 1.079837 0.260903 0.433621 0.051 Uiso 1 1 calc R U . . .
C26 C 0.64607(17) 0.03785(13) 0.59619(12) 0.0332(4) Uani 1 1 d . . . . .
H26 H 0.579511 0.073660 0.578881 0.040 Uiso 1 1 calc R U . . .
C42 C 0.8283(2) 0.68262(15) 0.76411(13) 0.0427(5) Uani 1 1 d . . . . .
H42 H 0.816808 0.749868 0.768923 0.051 Uiso 1 1 calc R U . . .
C3 C 0.64925(18) 0.32607(14) 1.05544(12) 0.0336(4) Uani 1 1 d . . . . .
C2 C 0.63789(16) 0.27966(13) 0.62691(12) 0.0307(4) Uani 1 1 d . . . . .
C40 C 0.73579(18) 0.50437(13) 0.75223(11) 0.0311(4) Uani 1 1 d . . . . .
C14 C 0.47370(16) 0.08280(14) 0.75176(12) 0.0313(4) Uani 1 1 d . . . . .
C39 C 0.86164(17) 0.48631(13) 0.74839(11) 0.0302(4) Uani 1 1 d . . . . .
C38 C 1.0132(2) 0.40059(15) 0.59484(14) 0.0443(5) Uani 1 1 d . . . . .
H38 H 1.027807 0.468572 0.614981 0.053 Uiso 1 1 calc R U . . .
C1 C 0.67682(16) 0.30187(13) 0.88236(12) 0.0290(4) Uani 1 1 d . . . . .
C23 C 0.83813(19) -0.06816(15) 0.64546(14) 0.0407(4) Uani 1 1 d . . . . .
H23 H 0.903912 -0.104809 0.662447 0.049 Uiso 1 1 calc R U . . .
C20 C 0.83045(18) 0.11052(14) 0.91721(13) 0.0351(4) Uani 1 1 d . . . . .
H20 H 0.881107 0.159418 0.884167 0.042 Uiso 1 1 calc R U . . .
C10 C 0.21294(18) 0.04409(17) 0.69986(13) 0.0444(5) Uani 1 1 d . . . . .
H10 H 0.123735 0.030677 0.681516 0.053 Uiso 1 1 calc R U . . .
C8 C 0.51299(18) 0.43714(15) 0.76431(13) 0.0378(4) Uani 1 1 d . . . . .
H8A H 0.489633 0.497297 0.734020 0.045 Uiso 1 1 calc R U . . .
H8B H 0.511436 0.444747 0.831509 0.045 Uiso 1 1 calc R U . . .
C35 C 0.9730(2) 0.20509(16) 0.53347(15) 0.0463(5) Uani 1 1 d . . . . .
H35 H 0.958648 0.137296 0.512796 0.056 Uiso 1 1 calc R U . . .
C15 C 0.70445(17) 0.07393(13) 0.88180(12) 0.0299(4) Uani 1 1 d . . . . .
C6 C 0.7099(2) 0.43201(17) 1.08819(16) 0.0565(6) Uani 1 1 d . . . . .
H6A H 0.670779 0.479800 1.049847 0.085 Uiso 1 1 calc R U . . .
H6B H 0.801310 0.443232 1.083273 0.085 Uiso 1 1 calc R U . . .
H6C H 0.696629 0.441287 1.152567 0.085 Uiso 1 1 calc R U . . .
C16 C 0.63134(19) 0.00368(14) 0.93201(13) 0.0365(4) Uani 1 1 d . . . . .
H16 H 0.545110 -0.022122 0.909228 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7110(3) 0.2501(2) 1.11095(16) 0.0637(7) Uani 1 1 d . . . . .
H5A H 0.801532 0.260515 1.103247 0.095 Uiso 1 1 calc R U . . .
H5B H 0.669618 0.182458 1.089223 0.095 Uiso 1 1 calc R U . . .
H5C H 0.701608 0.258146 1.176256 0.095 Uiso 1 1 calc R U . . .
C11 C 0.27597(18) 0.14144(17) 0.70794(13) 0.0398(4) Uani 1 1 d . . . . .
H11 H 0.230161 0.193770 0.693270 0.048 Uiso 1 1 calc R U . . .
C13 C 0.40701(18) -0.01508(15) 0.74198(13) 0.0372(4) Uani 1 1 d . . . . .
H13 H 0.451821 -0.068743 0.752029 0.045 Uiso 1 1 calc R U . . .
C48 C 0.5838(2) 0.31465(16) 0.45387(13) 0.0470(5) Uani 1 1 d D . . . .
C46B C 0.6821(3) 0.4017(2) 0.4365(2) 0.0647(10) Uani 0.810(4) 1 d D . P A 1
H46A H 0.764727 0.380874 0.438620 0.097 Uiso 0.810(4) 1 calc R U P A 1
H46B H 0.687055 0.453754 0.483796 0.097 Uiso 0.810(4) 1 calc R U P A 1
H46C H 0.659742 0.428000 0.375583 0.097 Uiso 0.810(4) 1 calc R U P A 1
C45B C 0.5690(6) 0.2275(3) 0.3898(2) 0.0931(16) Uani 0.810(4) 1 d D . P A 1
H45A H 0.504490 0.173129 0.408427 0.140 Uiso 0.810(4) 1 calc R U P A 1
H45B H 0.650439 0.204822 0.391583 0.140 Uiso 0.810(4) 1 calc R U P A 1
H45C H 0.542489 0.247033 0.326977 0.140 Uiso 0.810(4) 1 calc R U P A 1
C47B C 0.4499(4) 0.3470(4) 0.4530(2) 0.0869(13) Uani 0.810(4) 1 d D . P A 1
H47A H 0.424252 0.371819 0.392047 0.130 Uiso 0.810(4) 1 calc R U P A 1
H47B H 0.456180 0.400052 0.499660 0.130 Uiso 0.810(4) 1 calc R U P A 1
H47C H 0.386392 0.289290 0.466855 0.130 Uiso 0.810(4) 1 calc R U P A 1
C47A C 0.5513(18) 0.4183(10) 0.4580(10) 0.074(4) Uani 0.190(4) 1 d D . P A 2
H47D H 0.502016 0.430926 0.399864 0.111 Uiso 0.190(4) 1 calc R U P A 2
H47E H 0.629930 0.468367 0.467952 0.111 Uiso 0.190(4) 1 calc R U P A 2
H47F H 0.500886 0.422425 0.508979 0.111 Uiso 0.190(4) 1 calc R U P A 2
C45A C 0.492(2) 0.2410(14) 0.4003(11) 0.0931(16) Uani 0.190(4) 1 d D . P A 2
H45D H 0.522262 0.177342 0.401426 0.140 Uiso 0.190(4) 1 calc R U P A 2
H45E H 0.479753 0.262940 0.336573 0.140 Uiso 0.190(4) 1 calc R U P A 2
H45F H 0.410946 0.232055 0.426244 0.140 Uiso 0.190(4) 1 calc R U P A 2
C46A C 0.7155(13) 0.3264(15) 0.4084(9) 0.078(4) Uani 0.190(4) 1 d D . P A 2
H46D H 0.735965 0.260189 0.399205 0.117 Uiso 0.190(4) 1 calc R U P A 2
H46E H 0.784271 0.367197 0.449578 0.117 Uiso 0.190(4) 1 calc R U P A 2
H46F H 0.705922 0.358994 0.348835 0.117 Uiso 0.190(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P2 2.2244(5) . ?
Fe1 P1 2.2293(5) . ?
Fe1 N2 1.9907(15) . ?
Fe1 N1 1.9941(15) . ?
Fe1 C2 1.8530(18) . ?
Fe1 C1 1.8691(18) . ?
P2 C27 1.8329(17) . ?
P2 C33 1.8391(17) . ?
P2 C39 1.8110(18) . ?
P1 C21 1.8435(17) . ?
P1 C14 1.8091(18) . ?
P1 C15 1.8359(18) . ?
N3 C3 1.454(2) . ?
N3 C1 1.160(2) . ?
N2 C40 1.340(2) . ?
N2 C8 1.452(2) . ?
N1 C7 1.455(2) . ?
N1 C9 1.342(2) . ?
N4 C2 1.162(2) . ?
N4 C48 1.448(2) . ?
C21 C22 1.391(3) . ?
C21 C26 1.399(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(3) . ?
C43 C42 1.389(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(3) . ?
C41 C40 1.429(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.379(3) . ?
C18 C19 1.386(3) . ?
C27 C32 1.390(2) . ?
C27 C28 1.397(2) . ?
C12 H12 0.9500 . ?
C12 C10 1.395(3) . ?
C12 C13 1.391(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(3) . ?
C34 C35 1.390(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C24 C23 1.383(3) . ?
C44 H44 0.9500 . ?
C44 C39 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(3) . ?
C30 C29 1.385(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C3 1.510(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.391(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.388(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.371(3) . ?
C37 C38 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C31 H31 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.391(3) . ?
C29 H29 0.9500 . ?
C33 C38 1.384(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.509(3) . ?
C9 C14 1.431(3) . ?
C9 C11 1.431(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.373(3) . ?
C26 H26 0.9500 . ?
C42 H42 0.9500 . ?
C3 C6 1.520(3) . ?
C3 C5 1.516(3) . ?
C40 C39 1.430(3) . ?
C14 C13 1.390(3) . ?
C38 H38 0.9500 . ?
C23 H23 0.9500 . ?
C20 H20 0.9500 . ?
C20 C15 1.393(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C35 H35 0.9500 . ?
C15 C16 1.390(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C16 H16 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 H11 0.9500 . ?
C13 H13 0.9500 . ?
C48 C46B 1.480(4) . ?
C48 C45B 1.485(4) . ?
C48 C47B 1.584(4) . ?
C48 C47A 1.518(12) . ?
C48 C45A 1.430(14) . ?
C48 C46A 1.620(13) . ?
C46B H46A 0.9800 . ?
C46B H46B 0.9800 . ?
C46B H46C 0.9800 . ?
C45B H45A 0.9800 . ?
C45B H45B 0.9800 . ?
C45B H45C 0.9800 . ?
C47B H47A 0.9800 . ?
C47B H47B 0.9800 . ?
C47B H47C 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P1 110.715(18) . . ?
N2 Fe1 P2 83.85(5) . . ?
N2 Fe1 P1 165.35(5) . . ?
N2 Fe1 N1 81.75(6) . . ?
N1 Fe1 P2 165.27(5) . . ?
N1 Fe1 P1 83.79(5) . . ?
C2 Fe1 P2 89.30(6) . . ?
C2 Fe1 P1 94.95(6) . . ?
C2 Fe1 N2 86.61(7) . . ?
C2 Fe1 N1 86.82(7) . . ?
C2 Fe1 C1 171.90(7) . . ?
C1 Fe1 P2 95.13(5) . . ?
C1 Fe1 P1 89.84(5) . . ?
C1 Fe1 N2 87.12(7) . . ?
C1 Fe1 N1 87.20(7) . . ?
C27 P2 Fe1 121.33(6) . . ?
C27 P2 C33 101.88(8) . . ?
C33 P2 Fe1 118.65(6) . . ?
C39 P2 Fe1 101.35(6) . . ?
C39 P2 C27 104.39(8) . . ?
C39 P2 C33 107.91(8) . . ?
C21 P1 Fe1 122.82(6) . . ?
C14 P1 Fe1 101.01(6) . . ?
C14 P1 C21 102.86(8) . . ?
C14 P1 C15 108.88(8) . . ?
C15 P1 Fe1 118.00(6) . . ?
C15 P1 C21 101.81(8) . . ?
C1 N3 C3 173.88(18) . . ?
C40 N2 Fe1 122.34(12) . . ?
C40 N2 C8 121.14(15) . . ?
C8 N2 Fe1 113.09(12) . . ?
C7 N1 Fe1 113.37(12) . . ?
C9 N1 Fe1 121.17(12) . . ?
C9 N1 C7 120.23(15) . . ?
C2 N4 C48 166.08(18) . . ?
C22 C21 P1 123.45(14) . . ?
C22 C21 C26 118.62(16) . . ?
C26 C21 P1 117.73(13) . . ?
C44 C43 H43 120.8 . . ?
C44 C43 C42 118.45(19) . . ?
C42 C43 H43 120.8 . . ?
C42 C41 H41 119.4 . . ?
C42 C41 C40 121.25(19) . . ?
C40 C41 H41 119.4 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.73(18) . . ?
C19 C18 H18 120.1 . . ?
C32 C27 P2 122.37(13) . . ?
C32 C27 C28 118.42(16) . . ?
C28 C27 P2 118.92(13) . . ?
C10 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C13 C12 C10 118.3(2) . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.43(18) . . ?
C35 C34 H34 119.3 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.75(17) . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C39 121.36(19) . . ?
C39 C44 H44 119.3 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 119.94(17) . . ?
C29 C30 H30 120.0 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.63(18) . . ?
C16 C17 H17 119.7 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.76(17) . . ?
C31 C32 H32 119.6 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.03(18) . . ?
C26 C25 H25 120.0 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.71(16) . . ?
C29 C28 H28 119.6 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.73(19) . . ?
C38 C37 H37 119.6 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.61(19) . . ?
C20 C19 H19 120.2 . . ?
C30 C31 C32 120.21(17) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.35(18) . . ?
C23 C22 H22 119.8 . . ?
C30 C29 C28 119.94(17) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C34 C33 P2 118.16(13) . . ?
C34 C33 C38 117.48(16) . . ?
C38 C33 P2 124.36(14) . . ?
N1 C7 H7A 110.2 . . ?
N1 C7 H7B 110.2 . . ?
N1 C7 C8 107.65(15) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
N1 C9 C14 118.58(16) . . ?
N1 C9 C11 125.34(18) . . ?
C14 C9 C11 116.07(17) . . ?
C37 C36 H36 120.4 . . ?
C37 C36 C35 119.18(18) . . ?
C35 C36 H36 120.4 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.78(17) . . ?
C25 C26 H26 119.6 . . ?
C43 C42 H42 119.1 . . ?
C41 C42 C43 121.80(18) . . ?
C41 C42 H42 119.1 . . ?
N3 C3 C4 107.43(16) . . ?
N3 C3 C6 108.06(16) . . ?
N3 C3 C5 107.55(16) . . ?
C4 C3 C6 110.61(19) . . ?
C4 C3 C5 112.1(2) . . ?
C5 C3 C6 110.9(2) . . ?
N4 C2 Fe1 173.26(16) . . ?
N2 C40 C41 125.35(17) . . ?
N2 C40 C39 118.56(16) . . ?
C41 C40 C39 116.09(17) . . ?
C9 C14 P1 112.84(13) . . ?
C13 C14 P1 125.77(15) . . ?
C13 C14 C9 121.10(17) . . ?
C44 C39 P2 126.11(14) . . ?
C44 C39 C40 120.90(16) . . ?
C40 C39 P2 112.88(13) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 C37 121.07(18) . . ?
C33 C38 H38 119.5 . . ?
N3 C1 Fe1 172.90(15) . . ?
C24 C23 C22 120.46(18) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C15 121.25(18) . . ?
C15 C20 H20 119.4 . . ?
C12 C10 H10 119.0 . . ?
C11 C10 C12 121.96(18) . . ?
C11 C10 H10 119.0 . . ?
N2 C8 C7 107.96(15) . . ?
N2 C8 H8A 110.1 . . ?
N2 C8 H8B 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.11(18) . . ?
C36 C35 H35 119.9 . . ?
C20 C15 P1 117.83(14) . . ?
C16 C15 P1 123.71(14) . . ?
C16 C15 C20 118.46(17) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.30(18) . . ?
C15 C16 H16 119.8 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C11 H11 119.4 . . ?
C10 C11 C9 121.17(19) . . ?
C10 C11 H11 119.4 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.20(19) . . ?
C14 C13 H13 119.4 . . ?
N4 C48 C46B 107.49(19) . . ?
N4 C48 C45B 109.5(2) . . ?
N4 C48 C47B 104.6(2) . . ?
N4 C48 C47A 107.9(6) . . ?
N4 C48 C46A 105.2(5) . . ?
C46B C48 C45B 115.7(3) . . ?
C46B C48 C47B 110.4(3) . . ?
C45B C48 C47B 108.6(3) . . ?
C47A C48 C46A 106.8(10) . . ?
C45A C48 N4 112.8(8) . . ?
C45A C48 C47A 115.9(12) . . ?
C45A C48 C46A 107.5(10) . . ?
C48 C46B H46A 109.5 . . ?
C48 C46B H46B 109.5 . . ?
C48 C46B H46C 109.5 . . ?
H46A C46B H46B 109.5 . . ?
H46A C46B H46C 109.5 . . ?
H46B C46B H46C 109.5 . . ?
C48 C45B H45A 109.5 . . ?
C48 C45B H45B 109.5 . . ?
C48 C45B H45C 109.5 . . ?
H45A C45B H45B 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
C48 C47B H47A 109.5 . . ?
C48 C47B H47B 109.5 . . ?
C48 C47B H47C 109.5 . . ?
H47A C47B H47B 109.5 . . ?
H47A C47B H47C 109.5 . . ?
H47B C47B H47C 109.5 . . ?
C48 C47A H47D 109.5 . . ?
C48 C47A H47E 109.5 . . ?
C48 C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C48 C45A H45D 109.5 . . ?
C48 C45A H45E 109.5 . . ?
C48 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C48 C46A H46D 109.5 . . ?
C48 C46A H46E 109.5 . . ?
C48 C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 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 P2 C27 C32 111.76(14) . . . . ?
Fe1 P2 C27 C28 -62.03(15) . . . . ?
Fe1 P2 C33 C34 -46.12(17) . . . . ?
Fe1 P2 C33 C38 133.45(16) . . . . ?
Fe1 P2 C39 C44 174.74(14) . . . . ?
Fe1 P2 C39 C40 -1.42(13) . . . . ?
Fe1 P1 C21 C22 115.87(14) . . . . ?
Fe1 P1 C21 C26 -59.07(15) . . . . ?
Fe1 P1 C14 C9 -2.68(13) . . . . ?
Fe1 P1 C14 C13 171.15(15) . . . . ?
Fe1 P1 C15 C20 -53.89(15) . . . . ?
Fe1 P1 C15 C16 126.83(14) . . . . ?
Fe1 N2 C40 C41 -167.70(13) . . . . ?
Fe1 N2 C40 C39 11.9(2) . . . . ?
Fe1 N2 C8 C7 -35.16(18) . . . . ?
Fe1 N1 C7 C8 -33.49(18) . . . . ?
Fe1 N1 C9 C14 18.7(2) . . . . ?
Fe1 N1 C9 C11 -160.01(14) . . . . ?
P2 C27 C32 C31 -172.92(15) . . . . ?
P2 C27 C28 C29 172.79(14) . . . . ?
P2 C33 C38 C37 -179.97(18) . . . . ?
P1 C21 C22 C23 -174.29(14) . . . . ?
P1 C21 C26 C25 174.34(14) . . . . ?
P1 C14 C13 C12 -172.76(14) . . . . ?
P1 C15 C16 C17 179.09(15) . . . . ?
N2 C40 C39 P2 -5.8(2) . . . . ?
N2 C40 C39 C44 177.85(15) . . . . ?
N1 C7 C8 N2 43.4(2) . . . . ?
N1 C9 C14 P1 -8.8(2) . . . . ?
N1 C9 C14 C13 177.02(16) . . . . ?
N1 C9 C11 C10 -176.44(17) . . . . ?
C21 P1 C14 C9 -130.32(13) . . . . ?
C21 P1 C14 C13 43.50(17) . . . . ?
C21 P1 C15 C20 83.71(15) . . . . ?
C21 P1 C15 C16 -95.57(16) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C43 C44 C39 P2 -176.93(14) . . . . ?
C43 C44 C39 C40 -1.1(3) . . . . ?
C41 C40 C39 P2 173.88(12) . . . . ?
C41 C40 C39 C44 -2.5(2) . . . . ?
C18 C17 C16 C15 -1.1(3) . . . . ?
C18 C19 C20 C15 -0.7(3) . . . . ?
C27 P2 C33 C34 89.96(16) . . . . ?
C27 P2 C33 C38 -90.46(18) . . . . ?
C27 P2 C39 C44 47.94(17) . . . . ?
C27 P2 C39 C40 -128.22(13) . . . . ?
C27 C32 C31 C30 0.3(3) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C12 C10 C11 C9 -2.0(3) . . . . ?
C34 C33 C38 C37 -0.4(3) . . . . ?
C24 C25 C26 C21 0.5(3) . . . . ?
C44 C43 C42 C41 -0.8(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C32 C27 C28 C29 -1.2(3) . . . . ?
C25 C24 C23 C22 -0.3(3) . . . . ?
C28 C27 C32 C31 0.9(3) . . . . ?
C37 C36 C35 C34 0.2(4) . . . . ?
C19 C18 C17 C16 1.4(3) . . . . ?
C19 C20 C15 P1 -178.22(15) . . . . ?
C19 C20 C15 C16 1.1(3) . . . . ?
C31 C30 C29 C28 0.8(3) . . . . ?
C22 C21 C26 C25 -0.8(3) . . . . ?
C29 C30 C31 C32 -1.2(3) . . . . ?
C33 P2 C27 C32 -22.80(17) . . . . ?
C33 P2 C27 C28 163.42(14) . . . . ?
C33 P2 C39 C44 -59.90(17) . . . . ?
C33 P2 C39 C40 123.94(13) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C7 N1 C9 C14 171.46(16) . . . . ?
C7 N1 C9 C11 -7.3(3) . . . . ?
C9 N1 C7 C8 171.76(15) . . . . ?
C9 C14 C13 C12 0.6(3) . . . . ?
C36 C37 C38 C33 0.3(4) . . . . ?
C26 C21 C22 C23 0.6(3) . . . . ?
C42 C43 C44 C39 2.8(3) . . . . ?
C42 C41 C40 N2 -175.92(17) . . . . ?
C42 C41 C40 C39 4.5(3) . . . . ?
C2 N4 C48 C46B 56.2(9) . . . . ?
C2 N4 C48 C45B -177.3(8) . . . . ?
C2 N4 C48 C47B -61.1(9) . . . . ?
C2 N4 C48 C47A -8.9(12) . . . . ?
C2 N4 C48 C45A -138.3(13) . . . . ?
C2 N4 C48 C46A 104.8(11) . . . . ?
C40 N2 C8 C7 165.30(16) . . . . ?
C40 C41 C42 C43 -2.9(3) . . . . ?
C14 P1 C21 C22 -131.78(16) . . . . ?
C14 P1 C21 C26 53.28(15) . . . . ?
C14 P1 C15 C20 -168.12(14) . . . . ?
C14 P1 C15 C16 12.61(18) . . . . ?
C14 C9 C11 C10 4.8(3) . . . . ?
C39 P2 C27 C32 -135.04(15) . . . . ?
C39 P2 C27 C28 51.18(15) . . . . ?
C39 P2 C33 C34 -160.47(15) . . . . ?
C39 P2 C33 C38 19.11(19) . . . . ?
C38 C37 C36 C35 -0.2(4) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C20 C15 C16 C17 -0.2(3) . . . . ?
C10 C12 C13 C14 2.5(3) . . . . ?
C8 N2 C40 C41 -10.1(3) . . . . ?
C8 N2 C40 C39 169.54(15) . . . . ?
C35 C34 C33 P2 179.94(17) . . . . ?
C35 C34 C33 C38 0.3(3) . . . . ?
C15 P1 C21 C22 -19.02(17) . . . . ?
C15 P1 C21 C26 166.04(14) . . . . ?
C15 P1 C14 C9 122.22(13) . . . . ?
C15 P1 C14 C13 -63.95(17) . . . . ?
C11 C9 C14 P1 170.01(13) . . . . ?
C11 C9 C14 C13 -4.1(2) . . . . ?
C13 C12 C10 C11 -1.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_thomas_jes415d_0m
_database_code_depnum_ccdc_archive 'CCDC 2325954'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-01-11
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H42 F6 Fe N2 P2, C4 H10 O'
_chemical_formula_sum            'C60 H52 F6 Fe N2 O P2'
_chemical_formula_weight         1048.82
_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'
P P 0.1023 0.0942 '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                   13.4659(8)
_cell_length_b                   13.8415(8)
_cell_length_c                   14.7796(9)
_cell_angle_alpha                93.4090(19)
_cell_angle_beta                 105.088(2)
_cell_angle_gamma                106.3324(18)
_cell_volume                     2526.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0613 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.8982.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            127110
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.444
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8490
_reflns_number_total             10359
_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       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         10359
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.066
_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)+(0.0495P)²+2.5167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1240
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 N2, C10B, C11B, C12B, C17B, C18B, C13B, C14B, C15B, C16B, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Sof(F6B)=Sof(F5B)=Sof(F4B)=1-FVAR(1)
 Sof(F6A)=Sof(F4A)=Sof(F5A)=FVAR(1)
 Fixed Sof: H2(0.75) C18A(0.75) H18A(0.75) C11A(0.75) C15A(0.75) C10A(0.75)
 C12A(0.75) C13A(0.75) H13A(0.75) C17A(0.75) H17A(0.75) C16A(0.75) C14A(0.75)
 H14A(0.75) C10B(0.25) H10B(0.25) C12B(0.25) C13B(0.25) H13B(0.25) C14B(0.25)
 H14B(0.25) C15B(0.25) C17B(0.25) H17B(0.25) C18B(0.25) H18B(0.25) C16B(0.25)
 C11B(0.25)
4.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B), C3S(H3SA,H3SB), C2S(H2SA,H2SB)
4.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C32(H32), C8(H8), C30(H30), C9(H9), C18A(H18A), C22(H22), C50(H50),
 C25(H25), C29(H29), C38(H38), C34(H34), C31(H31), C23(H23), C4(H4), C43(H43),
 C36(H36), C35(H35), C56(H56), C37(H37), C48(H48), C54(H54), C52(H52), C40(H40),
  C24(H24), C46(H46), C55(H55), C53(H53), C47(H47), C42(H42), C41(H41),
 C49(H49), C5(H5), C13A(H13A), C17A(H17A), C14A(H14A), C10B(H10B), C13B(H13B),
 C14B(H14B), C17B(H17B), C18B(H18B)
4.d Fitted hexagon refined as free rotating group:
 C12B(C13B,C14B,C15B,C17B,C18B)
4.e Idealised Me refined as rotating group:
 C4S(H4SA,H4SB,H4SC), C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.53298(3) 0.33246(2) 0.30131(2) 0.03023(10) Uani 1 1 d . . . . .
P1 P 0.60073(5) 0.20781(5) 0.29773(4) 0.02926(14) Uani 1 1 d . . . . .
P2 P 0.39069(5) 0.29701(5) 0.17850(5) 0.03187(15) Uani 1 1 d . . . . .
F3 F 1.13893(14) 0.69632(16) 0.13914(15) 0.0693(5) Uani 1 1 d . . . . .
O1S O 0.91654(15) 0.61615(15) 0.58594(14) 0.0497(5) Uani 1 1 d . . . . .
F2 F 1.03648(17) 0.67956(16) -0.00005(13) 0.0707(6) Uani 1 1 d . . . . .
F1 F 1.06097(17) 0.80796(13) 0.09957(17) 0.0741(6) Uani 1 1 d . . . . .
N2 N 0.48717(17) 0.45530(15) 0.33830(16) 0.0371(5) Uani 1 1 d . . . . .
H2 H 0.441114 0.430437 0.380543 0.044 Uiso 0.75 1 calc R U P A 1
N1 N 0.66850(16) 0.40046(16) 0.41370(15) 0.0364(5) Uani 1 1 d . . . . .
H1 H 0.724277 0.437382 0.384015 0.044 Uiso 1 1 calc R U . . .
F6A F 0.1565(2) 0.09168(19) 0.74922(17) 0.0607(7) Uani 0.767(3) 1 d . . P B 1
F4A F 0.07620(19) -0.03207(18) 0.63569(18) 0.0600(7) Uani 0.767(3) 1 d . . P B
1
C21 C 0.71591(19) 0.3310(2) 0.46595(17) 0.0364(6) Uani 1 1 d . . . . .
C28 C 0.48207(19) 0.04914(18) 0.37175(17) 0.0327(5) Uani 1 1 d . . . . .
H28 H 0.511390 0.094168 0.429815 0.039 Uiso 1 1 calc R U . . .
F5A F 0.0250(2) 0.1015(2) 0.6362(2) 0.0764(9) Uani 0.767(3) 1 d . . P B 1
C27 C 0.51702(18) 0.07721(18) 0.29356(17) 0.0307(5) Uani 1 1 d . . . . .
C26 C 0.69674(19) 0.23472(19) 0.41690(17) 0.0338(5) Uani 1 1 d . . . . .
C32 C 0.4744(2) 0.0091(2) 0.20971(19) 0.0402(6) Uani 1 1 d . . . . .
H32 H 0.498211 0.026127 0.155903 0.048 Uiso 1 1 calc R U . . .
C39 C 0.4183(2) 0.48891(19) 0.2628(2) 0.0384(6) Uani 1 1 d . . . . .
C8 C 0.8831(2) 0.6946(2) 0.14655(19) 0.0417(6) Uani 1 1 d . . . . .
H8 H 0.895961 0.765811 0.147320 0.050 Uiso 1 1 calc R U . . .
C30 C 0.3622(2) -0.1095(2) 0.2821(2) 0.0441(6) Uani 1 1 d . . . . .
H30 H 0.308614 -0.172668 0.277781 0.053 Uiso 1 1 calc R U . . .
C33 C 0.67655(19) 0.18971(18) 0.21495(17) 0.0330(5) Uani 1 1 d . . . . .
C9 C 0.7953(2) 0.6374(2) 0.17191(19) 0.0411(6) Uani 1 1 d . . . . .
H9 H 0.747431 0.669648 0.188255 0.049 Uiso 1 1 calc R U . . .
C18A C 0.3672(3) 0.1572(4) 0.5825(3) 0.0338(17) Uani 0.75 1 d . . P B 1
H18A H 0.440016 0.157037 0.604759 0.041 Uiso 0.75 1 calc R U P B 1
C22 C 0.7789(2) 0.3578(2) 0.56000(18) 0.0437(6) Uani 1 1 d . . . . .
H22 H 0.790941 0.422970 0.593110 0.052 Uiso 1 1 calc R U . . .
C45 C 0.26181(19) 0.19979(18) 0.17042(18) 0.0334(5) Uani 1 1 d . . . . .
C6 C 0.9523(2) 0.6495(2) 0.12012(19) 0.0393(6) Uani 1 1 d . . . . .
C11A C 0.4083(3) 0.2421(3) 0.4473(3) 0.0309(8) Uani 0.75 1 d . . P B 1
C7 C 1.0457(2) 0.7080(2) 0.0904(2) 0.0433(6) Uani 1 1 d . . . . .
C44 C 0.3619(2) 0.41987(18) 0.17991(19) 0.0379(6) Uani 1 1 d . . . . .
C50 C 0.1644(2) 0.1986(2) 0.1079(2) 0.0576(8) Uani 1 1 d . . . . .
H50 H 0.162440 0.251408 0.069941 0.069 Uiso 1 1 calc R U . . .
C25 C 0.7428(2) 0.1667(2) 0.46367(18) 0.0397(6) Uani 1 1 d . . . . .
H25 H 0.730291 0.100981 0.431534 0.048 Uiso 1 1 calc R U . . .
C29 C 0.4051(2) -0.04358(19) 0.36596(19) 0.0374(6) Uani 1 1 d . . . . .
H29 H 0.381967 -0.061666 0.419821 0.045 Uiso 1 1 calc R U . . .
C38 C 0.6493(2) 0.2208(2) 0.12676(19) 0.0439(6) Uani 1 1 d . . . . .
H38 H 0.595704 0.254360 0.112478 0.053 Uiso 1 1 calc R U . . .
C34 C 0.7577(2) 0.1434(2) 0.2351(2) 0.0405(6) Uani 1 1 d . . . . .
H34 H 0.778947 0.123292 0.295721 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3973(2) -0.0836(2) 0.2046(2) 0.0494(7) Uani 1 1 d . . . . .
H31 H 0.368408 -0.129569 0.147126 0.059 Uiso 1 1 calc R U . . .
C23 C 0.8239(2) 0.2885(2) 0.60483(19) 0.0493(7) Uani 1 1 d . . . . .
H23 H 0.866809 0.306377 0.669074 0.059 Uiso 1 1 calc R U . . .
C3 C 0.7753(2) 0.5332(2) 0.17403(18) 0.0420(6) Uani 1 1 d . . . . .
C4 C 0.8480(2) 0.4879(2) 0.1475(2) 0.0458(6) Uani 1 1 d . . . . .
H4 H 0.836894 0.417115 0.148231 0.055 Uiso 1 1 calc R U . . .
C51 C 0.4000(2) 0.27311(18) 0.05835(18) 0.0350(5) Uani 1 1 d . . . . .
C43 C 0.2927(2) 0.4484(2) 0.1071(2) 0.0455(6) Uani 1 1 d . . . . .
H43 H 0.254413 0.402315 0.050363 0.055 Uiso 1 1 calc R U . . .
C36 C 0.7774(2) 0.1541(2) 0.0790(2) 0.0454(7) Uani 1 1 d . . . . .
H36 H 0.809693 0.139699 0.031888 0.054 Uiso 1 1 calc R U . . .
C35 C 0.8079(2) 0.1262(2) 0.1672(2) 0.0468(7) Uani 1 1 d . . . . .
H35 H 0.863600 0.095088 0.181943 0.056 Uiso 1 1 calc R U . . .
C56 C 0.3655(2) 0.1738(2) 0.01079(19) 0.0423(6) Uani 1 1 d . . . . .
H56 H 0.329119 0.118958 0.037651 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6995(2) 0.2033(2) 0.0591(2) 0.0503(7) Uani 1 1 d . . . . .
H37 H 0.680281 0.225138 -0.000976 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6484(2) 0.4820(2) 0.46938(19) 0.0427(6) Uani 1 1 d . . . . .
H20A H 0.717958 0.531505 0.507249 0.051 Uiso 1 1 calc R U . . .
H20B H 0.607635 0.452444 0.513254 0.051 Uiso 1 1 calc R U . . .
C48 C 0.0702(2) 0.0446(2) 0.1551(2) 0.0469(7) Uani 1 1 d . . . . .
H48 H 0.005186 -0.007621 0.150756 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6883(2) 0.4720(2) 0.20366(19) 0.0436(6) Uani 1 1 d . . . . .
C54 C 0.4354(2) 0.2347(2) -0.1161(2) 0.0497(7) Uani 1 1 d . . . . .
H54 H 0.447507 0.221541 -0.175559 0.060 Uiso 1 1 calc R U . . .
C52 C 0.4521(2) 0.3523(2) 0.01651(19) 0.0397(6) Uani 1 1 d . . . . .
H52 H 0.476334 0.420235 0.047986 0.048 Uiso 1 1 calc R U . . .
C1 C 0.6187(2) 0.4136(2) 0.23009(19) 0.0404(6) Uani 1 1 d . . . . .
C40 C 0.4050(2) 0.5850(2) 0.2719(2) 0.0473(7) Uani 1 1 d . . . . .
H40 H 0.444300 0.632043 0.327853 0.057 Uiso 1 1 calc R U . . .
C15A C 0.1906(5) 0.1163(4) 0.6018(4) 0.0390(11) Uani 0.75 1 d . . P B 1
C10A C 0.4592(3) 0.2692(3) 0.3911(3) 0.0299(8) Uani 0.75 1 d . . P B 1
C24 C 0.8072(2) 0.1943(2) 0.5575(2) 0.0469(7) Uani 1 1 d . . . . .
H24 H 0.839599 0.147924 0.588699 0.056 Uiso 1 1 calc R U . . .
C46 C 0.2612(2) 0.1220(2) 0.2239(2) 0.0483(7) Uani 1 1 d . . . . .
H46 H 0.326811 0.120979 0.267042 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5841(2) 0.53465(19) 0.4014(2) 0.0426(6) Uani 1 1 d . . . . .
H19A H 0.561730 0.583720 0.436739 0.051 Uiso 1 1 calc R U . . .
H19B H 0.628609 0.572254 0.363369 0.051 Uiso 1 1 calc R U . . .
C55 C 0.3843(2) 0.1553(2) -0.0755(2) 0.0501(7) Uani 1 1 d . . . . .
H55 H 0.361958 0.087519 -0.106970 0.060 Uiso 1 1 calc R U . . .
C53 C 0.4688(2) 0.3328(2) -0.0703(2) 0.0460(6) Uani 1 1 d . . . . .
H53 H 0.503399 0.387440 -0.098496 0.055 Uiso 1 1 calc R U . . .
C12A C 0.3358(3) 0.1989(2) 0.5010(2) 0.0306(7) Uani 0.75 1 d . . P B 1
C47 C 0.1659(2) 0.0445(2) 0.2162(2) 0.0537(8) Uani 1 1 d . . . . .
H47 H 0.167495 -0.008781 0.253603 0.064 Uiso 1 1 calc R U . . .
C42 C 0.2787(2) 0.5439(2) 0.1163(2) 0.0523(7) Uani 1 1 d . . . . .
H42 H 0.231236 0.563079 0.066118 0.063 Uiso 1 1 calc R U . . .
C41 C 0.3346(3) 0.6111(2) 0.1994(2) 0.0543(8) Uani 1 1 d . . . . .
H41 H 0.324055 0.675827 0.206210 0.065 Uiso 1 1 calc R U . . .
C49 C 0.0693(2) 0.1208(3) 0.1003(3) 0.0644(9) Uani 1 1 d . . . . .
H49 H 0.003438 0.120789 0.056794 0.077 Uiso 1 1 calc R U . . .
C3S C 0.9705(3) 0.6572(3) 0.6816(2) 0.0661(9) Uani 1 1 d . . . . .
H3SA H 0.989073 0.732274 0.688747 0.079 Uiso 1 1 calc R U . . .
H3SB H 1.038521 0.639600 0.701661 0.079 Uiso 1 1 calc R U . . .
C5 C 0.9342(2) 0.5451(2) 0.1207(2) 0.0461(6) Uani 1 1 d . . . . .
H5 H 0.981606 0.513580 0.102612 0.055 Uiso 1 1 calc R U . . .
C13A C 0.2281(3) 0.1991(4) 0.4716(3) 0.0519(12) Uani 0.75 1 d . . P B 1
H13A H 0.203849 0.227750 0.416358 0.062 Uiso 0.75 1 calc R U P B 1
C17A C 0.2960(3) 0.1161(3) 0.6318(2) 0.0372(7) Uani 0.75 1 d . . P B 1
H17A H 0.319809 0.087415 0.687101 0.045 Uiso 0.75 1 calc R U P B 1
C16A C 0.1121(3) 0.0703(3) 0.6553(3) 0.0467(9) Uani 0.75 1 d . . P B 1
C2S C 0.9796(3) 0.6474(3) 0.5246(3) 0.0767(12) Uani 1 1 d . . . . .
H2SA H 1.043521 0.622861 0.540654 0.092 Uiso 1 1 calc R U . . .
H2SB H 1.005393 0.722642 0.531717 0.092 Uiso 1 1 calc R U . . .
C4S C 0.9018(3) 0.6173(4) 0.7425(2) 0.0815(12) Uani 1 1 d . . . . .
H4SA H 0.833611 0.633166 0.721536 0.122 Uiso 1 1 calc R U . . .
H4SB H 0.939346 0.648701 0.808252 0.122 Uiso 1 1 calc R U . . .
H4SC H 0.886683 0.543345 0.738064 0.122 Uiso 1 1 calc R U . . .
C14A C 0.1568(3) 0.1581(4) 0.5218(3) 0.0568(11) Uani 0.75 1 d . . P B 1
H14A H 0.084094 0.158820 0.500920 0.068 Uiso 0.75 1 calc R U P B 1
C1S C 0.9128(3) 0.6050(4) 0.4239(3) 0.1037(18) Uani 1 1 d . . . . .
H1SA H 0.953541 0.633896 0.380585 0.156 Uiso 1 1 calc R U . . .
H1SB H 0.845441 0.622728 0.410748 0.156 Uiso 1 1 calc R U . . .
H1SC H 0.896076 0.530851 0.414948 0.156 Uiso 1 1 calc R U . . .
F6B F 0.2538(9) 0.0692(8) 0.6941(7) 0.089(3) Uani 0.233(3) 1 d . . P B 2
F5B F 0.1400(12) 0.1391(10) 0.6421(9) 0.113(3) Uani 0.233(3) 1 d . . P B 2
F4B F 0.1227(7) -0.0053(7) 0.5770(6) 0.073(2) Uani 0.233(3) 1 d . . P B 2
C10B C 0.4181(8) 0.3904(7) 0.3769(7) 0.0371(19) Uani 0.25 1 d . . P B 2
H10B H 0.365401 0.408851 0.400023 0.045 Uiso 0.25 1 calc R U P B 2
C12B C 0.3711(6) 0.2325(6) 0.4345(5) 0.034(2) Uani 0.25 1 d G . P B 2
C13B C 0.2591(6) 0.2086(7) 0.4093(5) 0.045(2) Uani 0.25 1 d G . P B 2
H13B H 0.221605 0.226540 0.352260 0.054 Uiso 0.25 1 calc R U P B 2
C14B C 0.2021(5) 0.1584(7) 0.4677(7) 0.056(4) Uani 0.25 1 d G . P B 2
H14B H 0.125623 0.141980 0.450476 0.067 Uiso 0.25 1 calc R U P B 2
C15B C 0.2570(7) 0.1321(7) 0.5512(6) 0.054(2) Uani 0.25 1 d G . P B 2
C17B C 0.3689(7) 0.1560(8) 0.5764(5) 0.045(5) Uani 0.25 1 d G . P B 2
H17B H 0.406467 0.138094 0.633472 0.055 Uiso 0.25 1 calc R U P B 2
C18B C 0.4260(5) 0.2063(7) 0.5180(6) 0.041(2) Uani 0.25 1 d G . P B 2
H18B H 0.502451 0.222653 0.535256 0.049 Uiso 0.25 1 calc R U P B 2
C16B C 0.194(3) 0.091(2) 0.613(2) 0.079(3) Uani 0.25 1 d . . P B 2
C11B C 0.4317(10) 0.2980(9) 0.3791(9) 0.031(2) Uani 0.25 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.1705(7) . ?
Fe1 P2 2.1820(7) . ?
Fe1 N2 2.056(2) . ?
Fe1 N1 2.060(2) . ?
Fe1 C1 1.936(3) . ?
Fe1 C10A 1.962(4) . ?
Fe1 C11B 1.981(12) . ?
P1 C27 1.829(2) . ?
P1 C26 1.838(2) . ?
P1 C33 1.833(2) . ?
P2 C45 1.843(2) . ?
P2 C44 1.847(3) . ?
P2 C51 1.830(3) . ?
F3 C7 1.334(3) . ?
O1S C3S 1.410(4) . ?
O1S C2S 1.405(4) . ?
F2 C7 1.335(3) . ?
F1 C7 1.333(3) . ?
N2 H2 1.0000 . ?
N2 C39 1.444(4) . ?
N2 C19 1.489(3) . ?
N2 C10B 1.366(10) . ?
N1 H1 1.0000 . ?
N1 C21 1.450(3) . ?
N1 C20 1.484(3) . ?
F6A C16A 1.339(5) . ?
F4A C16A 1.348(5) . ?
C21 C26 1.401(4) . ?
C21 C22 1.392(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.393(3) . ?
C28 C29 1.386(3) . ?
F5A C16A 1.330(4) . ?
C27 C32 1.393(3) . ?
C26 C25 1.390(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.389(4) . ?
C39 C44 1.400(4) . ?
C39 C40 1.394(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(4) . ?
C8 C6 1.379(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.378(4) . ?
C30 C31 1.379(4) . ?
C33 C38 1.387(4) . ?
C33 C34 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C3 1.395(4) . ?
C18A H18A 0.9500 . ?
C18A C12A 1.385(5) . ?
C18A C17A 1.372(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C45 C50 1.389(4) . ?
C45 C46 1.373(4) . ?
C6 C7 1.478(4) . ?
C6 C5 1.396(4) . ?
C11A C10A 1.221(5) . ?
C11A C12A 1.439(5) . ?
C44 C43 1.385(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.395(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.396(4) . ?
C29 H29 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.390(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(4) . ?
C31 H31 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.372(4) . ?
C3 C4 1.421(4) . ?
C3 C2 1.426(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(4) . ?
C51 C56 1.398(3) . ?
C51 C52 1.397(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.390(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.374(4) . ?
C36 C37 1.385(4) . ?
C35 H35 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.387(4) . ?
C37 H37 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.510(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.368(4) . ?
C48 C49 1.368(4) . ?
C2 C1 1.219(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(4) . ?
C54 C53 1.377(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(4) . ?
C15A C17A 1.373(7) . ?
C15A C16A 1.504(7) . ?
C15A C14A 1.375(7) . ?
C24 H24 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.394(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C55 H55 0.9500 . ?
C53 H53 0.9500 . ?
C12A C13A 1.402(5) . ?
C47 H47 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.389(4) . ?
C41 H41 0.9500 . ?
C49 H49 0.9500 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.475(5) . ?
C5 H5 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.382(5) . ?
C17A H17A 0.9500 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C1S 1.506(5) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C14A H14A 0.9500 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
F6B C16B 1.36(3) . ?
F5B C16B 1.25(3) . ?
F4B C16B 1.39(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.343(16) . ?
C12B C13B 1.3900 . ?
C12B C18B 1.3900 . ?
C12B C11B 1.476(14) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.3900 . ?
C14B H14B 0.9500 . ?
C14B C15B 1.3900 . ?
C15B C17B 1.3900 . ?
C15B C16B 1.43(3) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.3900 . ?
C18B H18B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 P2 107.10(3) . . ?
N2 Fe1 P1 166.46(7) . . ?
N2 Fe1 P2 85.30(6) . . ?
N2 Fe1 N1 83.47(8) . . ?
N1 Fe1 P1 84.86(6) . . ?
N1 Fe1 P2 166.61(7) . . ?
C1 Fe1 P1 95.41(8) . . ?
C1 Fe1 P2 89.69(8) . . ?
C1 Fe1 N2 89.97(10) . . ?
C1 Fe1 N1 83.05(10) . . ?
C1 Fe1 C10A 170.30(13) . . ?
C1 Fe1 C11B 158.2(4) . . ?
C10A Fe1 P1 88.91(11) . . ?
C10A Fe1 P2 97.35(12) . . ?
C10A Fe1 N2 84.00(12) . . ?
C10A Fe1 N1 88.70(13) . . ?
C11B Fe1 P1 106.2(4) . . ?
C11B Fe1 P2 87.0(4) . . ?
C11B Fe1 N2 68.3(4) . . ?
C11B Fe1 N1 95.6(3) . . ?
C27 P1 Fe1 120.21(8) . . ?
C27 P1 C26 102.63(11) . . ?
C27 P1 C33 101.31(11) . . ?
C26 P1 Fe1 100.94(8) . . ?
C33 P1 Fe1 122.99(9) . . ?
C33 P1 C26 106.33(11) . . ?
C45 P2 Fe1 123.33(9) . . ?
C45 P2 C44 105.76(11) . . ?
C44 P2 Fe1 100.64(9) . . ?
C51 P2 Fe1 121.24(8) . . ?
C51 P2 C45 100.54(11) . . ?
C51 P2 C44 102.70(12) . . ?
C2S O1S C3S 113.5(2) . . ?
Fe1 N2 H2 104.4 . . ?
C39 N2 Fe1 116.56(16) . . ?
C39 N2 H2 104.4 . . ?
C39 N2 C19 116.9(2) . . ?
C19 N2 Fe1 108.52(16) . . ?
C19 N2 H2 104.4 . . ?
C10B N2 Fe1 86.8(4) . . ?
C10B N2 C39 105.0(5) . . ?
C10B N2 C19 119.7(5) . . ?
Fe1 N1 H1 104.6 . . ?
C21 N1 Fe1 115.28(15) . . ?
C21 N1 H1 104.6 . . ?
C21 N1 C20 117.2(2) . . ?
C20 N1 Fe1 109.02(16) . . ?
C20 N1 H1 104.6 . . ?
C26 C21 N1 116.9(2) . . ?
C22 C21 N1 122.4(2) . . ?
C22 C21 C26 120.7(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C29 C28 C27 120.9(2) . . ?
C28 C27 P1 119.46(18) . . ?
C32 C27 P1 121.37(19) . . ?
C32 C27 C28 118.5(2) . . ?
C21 C26 P1 114.72(19) . . ?
C25 C26 P1 126.3(2) . . ?
C25 C26 C21 118.7(2) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.1(2) . . ?
C31 C32 H32 119.9 . . ?
C44 C39 N2 117.4(2) . . ?
C40 C39 N2 122.1(2) . . ?
C40 C39 C44 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C6 C8 H8 119.7 . . ?
C6 C8 C9 120.6(3) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.7(2) . . ?
C31 C30 H30 120.1 . . ?
C38 C33 P1 118.27(19) . . ?
C38 C33 C34 118.5(2) . . ?
C34 C33 P1 123.24(19) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C3 121.3(3) . . ?
C3 C9 H9 119.3 . . ?
C12A C18A H18A 119.1 . . ?
C17A C18A H18A 119.1 . . ?
C17A C18A C12A 121.7(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.4 . . ?
C50 C45 P2 122.4(2) . . ?
C46 C45 P2 119.69(19) . . ?
C46 C45 C50 117.8(2) . . ?
C8 C6 C7 122.1(2) . . ?
C8 C6 C5 119.4(3) . . ?
C5 C6 C7 118.5(2) . . ?
C10A C11A C12A 170.9(4) . . ?
F3 C7 F2 104.9(2) . . ?
F3 C7 C6 113.0(2) . . ?
F2 C7 C6 112.6(2) . . ?
F1 C7 F3 105.9(2) . . ?
F1 C7 F2 106.0(2) . . ?
F1 C7 C6 113.7(2) . . ?
C39 C44 P2 115.0(2) . . ?
C43 C44 P2 126.0(2) . . ?
C43 C44 C39 119.0(2) . . ?
C45 C50 H50 119.6 . . ?
C45 C50 C49 120.8(3) . . ?
C49 C50 H50 119.6 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C33 C38 H38 119.6 . . ?
C33 C38 C37 120.7(3) . . ?
C37 C38 H38 119.6 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H31 119.7 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C9 C3 C4 117.3(2) . . ?
C9 C3 C2 123.2(3) . . ?
C4 C3 C2 119.4(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C56 C51 P2 120.5(2) . . ?
C52 C51 P2 120.52(19) . . ?
C52 C51 C56 118.6(2) . . ?
C44 C43 H43 119.7 . . ?
C44 C43 C42 120.6(3) . . ?
C42 C43 H43 119.7 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.7(2) . . ?
C37 C36 H36 120.2 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C51 C56 H56 119.9 . . ?
C55 C56 C51 120.1(3) . . ?
C55 C56 H56 119.9 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 119.9 . . ?
N1 C20 H20A 110.0 . . ?
N1 C20 H20B 110.0 . . ?
N1 C20 C19 108.4(2) . . ?
H20A C20 H20B 108.4 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.2(3) . . ?
C49 C48 H48 120.4 . . ?
C1 C2 C3 174.4(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.9(3) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(2) . . ?
C53 C52 H52 119.7 . . ?
C2 C1 Fe1 166.4(2) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 H40 120.2 . . ?
C17A C15A C16A 120.5(4) . . ?
C17A C15A C14A 119.4(5) . . ?
C14A C15A C16A 120.0(5) . . ?
C11A C10A Fe1 170.6(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.2(3) . . ?
C47 C46 H46 119.4 . . ?
N2 C19 C20 107.9(2) . . ?
N2 C19 H19A 110.1 . . ?
N2 C19 H19B 110.1 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C56 C55 H55 119.8 . . ?
C54 C55 C56 120.5(3) . . ?
C54 C55 H55 119.8 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C18A C12A C11A 123.1(3) . . ?
C18A C12A C13A 117.2(3) . . ?
C13A C12A C11A 119.7(3) . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C43 C42 H42 120.2 . . ?
C41 C42 C43 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
O1S C3S H3SA 109.5 . . ?
O1S C3S H3SB 109.5 . . ?
O1S C3S C4S 110.6(3) . . ?
H3SA C3S H3SB 108.1 . . ?
C4S C3S H3SA 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C12A C13A H13A 119.6 . . ?
C14A C13A C12A 120.9(4) . . ?
C14A C13A H13A 119.6 . . ?
C18A C17A C15A 120.5(4) . . ?
C18A C17A H17A 119.8 . . ?
C15A C17A H17A 119.8 . . ?
F6A C16A F4A 105.7(3) . . ?
F6A C16A C15A 112.5(4) . . ?
F4A C16A C15A 111.8(4) . . ?
F5A C16A F6A 106.4(3) . . ?
F5A C16A F4A 106.6(3) . . ?
F5A C16A C15A 113.4(4) . . ?
O1S C2S H2SA 109.8 . . ?
O1S C2S H2SB 109.8 . . ?
O1S C2S C1S 109.4(3) . . ?
H2SA C2S H2SB 108.2 . . ?
C1S C2S H2SA 109.8 . . ?
C1S C2S H2SB 109.8 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C15A C14A C13A 120.3(4) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N2 C10B H10B 123.2 . . ?
C11B C10B N2 113.6(9) . . ?
C11B C10B H10B 123.2 . . ?
C13B C12B C18B 120.0 . . ?
C13B C12B C11B 119.3(7) . . ?
C18B C12B C11B 120.2(7) . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B C17B 120.0 . . ?
C14B C15B C16B 116.6(16) . . ?
C17B C15B C16B 123.0(16) . . ?
C15B C17B H17B 120.0 . . ?
C18B C17B C15B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C12B C18B H18B 120.0 . . ?
C17B C18B C12B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
F6B C16B F4B 98.6(18) . . ?
F6B C16B C15B 113(3) . . ?
F5B C16B F6B 103(2) . . ?
F5B C16B F4B 105(3) . . ?
F5B C16B C15B 121(2) . . ?
F4B C16B C15B 113(2) . . ?
C10B C11B Fe1 90.5(8) . . ?
C10B C11B C12B 114.4(10) . . ?
C12B C11B Fe1 155.0(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 C27 C28 -67.8(2) . . . . ?
Fe1 P1 C27 C32 102.9(2) . . . . ?
Fe1 P1 C26 C21 -12.21(19) . . . . ?
Fe1 P1 C26 C25 162.0(2) . . . . ?
Fe1 P1 C33 C38 -31.3(2) . . . . ?
Fe1 P1 C33 C34 150.83(19) . . . . ?
Fe1 P2 C45 C50 159.8(2) . . . . ?
Fe1 P2 C45 C46 -23.7(3) . . . . ?
Fe1 P2 C44 C39 -12.4(2) . . . . ?
Fe1 P2 C44 C43 166.4(2) . . . . ?
Fe1 P2 C51 C56 102.7(2) . . . . ?
Fe1 P2 C51 C52 -70.4(2) . . . . ?
Fe1 N2 C39 C44 19.4(3) . . . . ?
Fe1 N2 C39 C40 -162.5(2) . . . . ?
Fe1 N2 C19 C20 -41.2(2) . . . . ?
Fe1 N2 C10B C11B 8.2(8) . . . . ?
Fe1 N1 C21 C26 25.3(3) . . . . ?
Fe1 N1 C21 C22 -155.58(19) . . . . ?
Fe1 N1 C20 C19 -38.2(2) . . . . ?
P1 C27 C32 C31 -169.4(2) . . . . ?
P1 C26 C25 C24 -174.26(19) . . . . ?
P1 C33 C38 C37 -176.0(2) . . . . ?
P1 C33 C34 C35 176.1(2) . . . . ?
P2 C45 C50 C49 176.7(3) . . . . ?
P2 C45 C46 C47 -176.9(2) . . . . ?
P2 C44 C43 C42 -179.3(2) . . . . ?
P2 C51 C56 C55 -172.4(2) . . . . ?
P2 C51 C52 C53 173.5(2) . . . . ?
N2 C39 C44 P2 -2.9(3) . . . . ?
N2 C39 C44 C43 178.1(2) . . . . ?
N2 C39 C40 C41 -177.0(3) . . . . ?
N2 C10B C11B Fe1 -8.5(9) . . . . ?
N2 C10B C11B C12B 170.3(8) . . . . ?
N1 C21 C26 P1 -6.8(3) . . . . ?
N1 C21 C26 C25 178.5(2) . . . . ?
N1 C21 C22 C23 -178.4(2) . . . . ?
N1 C20 C19 N2 52.8(3) . . . . ?
C21 N1 C20 C19 -171.5(2) . . . . ?
C21 C26 C25 C24 -0.3(4) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C28 C27 C32 C31 1.3(4) . . . . ?
C27 P1 C26 C21 -136.86(18) . . . . ?
C27 P1 C26 C25 37.3(2) . . . . ?
C27 P1 C33 C38 106.6(2) . . . . ?
C27 P1 C33 C34 -71.3(2) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C27 C32 C31 C30 -0.2(4) . . . . ?
C26 P1 C27 C28 43.0(2) . . . . ?
C26 P1 C27 C32 -146.3(2) . . . . ?
C26 P1 C33 C38 -146.5(2) . . . . ?
C26 P1 C33 C34 35.6(2) . . . . ?
C26 C21 C22 C23 0.7(4) . . . . ?
C26 C25 C24 C23 1.2(4) . . . . ?
C39 N2 C19 C20 -175.5(2) . . . . ?
C39 N2 C10B C11B 124.9(8) . . . . ?
C39 C44 C43 C42 -0.4(4) . . . . ?
C39 C40 C41 C42 -1.6(5) . . . . ?
C8 C9 C3 C4 -1.0(4) . . . . ?
C8 C9 C3 C2 177.2(3) . . . . ?
C8 C6 C7 F3 126.2(3) . . . . ?
C8 C6 C7 F2 -115.2(3) . . . . ?
C8 C6 C7 F1 5.4(4) . . . . ?
C8 C6 C5 C4 0.0(4) . . . . ?
C33 P1 C27 C28 152.8(2) . . . . ?
C33 P1 C27 C32 -36.5(2) . . . . ?
C33 P1 C26 C21 117.17(19) . . . . ?
C33 P1 C26 C25 -68.7(2) . . . . ?
C33 C38 C37 C36 0.2(5) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C9 C8 C6 C7 178.6(3) . . . . ?
C9 C8 C6 C5 -1.1(4) . . . . ?
C9 C3 C4 C5 -0.1(4) . . . . ?
C18A C12A C13A C14A -0.7(7) . . . . ?
C22 C21 C26 P1 173.98(19) . . . . ?
C22 C21 C26 C25 -0.7(4) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C45 P2 C44 C39 116.9(2) . . . . ?
C45 P2 C44 C43 -64.2(3) . . . . ?
C45 P2 C51 C56 -37.4(2) . . . . ?
C45 P2 C51 C52 149.5(2) . . . . ?
C45 C50 C49 C48 0.6(6) . . . . ?
C45 C46 C47 C48 -0.4(5) . . . . ?
C6 C8 C9 C3 1.7(4) . . . . ?
C11A C12A C13A C14A 180.0(4) . . . . ?
C7 C6 C5 C4 -179.7(3) . . . . ?
C44 P2 C45 C50 45.2(3) . . . . ?
C44 P2 C45 C46 -138.3(2) . . . . ?
C44 P2 C51 C56 -146.4(2) . . . . ?
C44 P2 C51 C52 40.6(2) . . . . ?
C44 C39 C40 C41 1.1(4) . . . . ?
C44 C43 C42 C41 -0.1(5) . . . . ?
C50 C45 C46 C47 -0.2(5) . . . . ?
C29 C28 C27 P1 169.67(19) . . . . ?
C29 C28 C27 C32 -1.2(4) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
C38 C33 C34 C35 -1.8(4) . . . . ?
C34 C33 C38 C37 1.9(4) . . . . ?
C31 C30 C29 C28 1.0(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C51 P2 C45 C50 -61.3(3) . . . . ?
C51 P2 C45 C46 115.2(2) . . . . ?
C51 P2 C44 C39 -138.1(2) . . . . ?
C51 P2 C44 C43 40.8(3) . . . . ?
C51 C56 C55 C54 -1.2(4) . . . . ?
C51 C52 C53 C54 -0.9(4) . . . . ?
C43 C42 C41 C40 1.2(5) . . . . ?
C35 C36 C37 C38 -2.5(5) . . . . ?
C56 C51 C52 C53 0.3(4) . . . . ?
C37 C36 C35 C34 2.7(4) . . . . ?
C20 N1 C21 C26 155.7(2) . . . . ?
C20 N1 C21 C22 -25.2(3) . . . . ?
C2 C3 C4 C5 -178.4(3) . . . . ?
C52 C51 C56 C55 0.8(4) . . . . ?
C40 C39 C44 P2 178.9(2) . . . . ?
C40 C39 C44 C43 0.0(4) . . . . ?
C46 C45 C50 C49 0.1(5) . . . . ?
C19 N2 C39 C44 150.0(2) . . . . ?
C19 N2 C39 C40 -31.8(4) . . . . ?
C19 N2 C10B C11B -101.3(9) . . . . ?
C55 C54 C53 C52 0.5(5) . . . . ?
C53 C54 C55 C56 0.6(5) . . . . ?
C12A C18A C17A C15A -0.7(7) . . . . ?
C12A C13A C14A C15A 0.0(8) . . . . ?
C47 C48 C49 C50 -1.2(5) . . . . ?
C49 C48 C47 C46 1.1(5) . . . . ?
C3S O1S C2S C1S -176.5(4) . . . . ?
C5 C6 C7 F3 -54.1(3) . . . . ?
C5 C6 C7 F2 64.5(3) . . . . ?
C5 C6 C7 F1 -174.9(3) . . . . ?
C17A C18A C12A C11A -179.7(4) . . . . ?
C17A C18A C12A C13A 1.0(7) . . . . ?
C17A C15A C16A F6A 40.5(6) . . . . ?
C17A C15A C16A F4A -78.2(6) . . . . ?
C17A C15A C16A F5A 161.3(4) . . . . ?
C17A C15A C14A C13A 0.4(8) . . . . ?
C16A C15A C17A C18A 179.4(4) . . . . ?
C16A C15A C14A C13A -179.0(5) . . . . ?
C2S O1S C3S C4S -177.1(3) . . . . ?
C14A C15A C17A C18A -0.1(7) . . . . ?
C14A C15A C16A F6A -140.0(5) . . . . ?
C14A C15A C16A F4A 101.2(5) . . . . ?
C14A C15A C16A F5A -19.3(7) . . . . ?
C10B N2 C39 C44 -74.6(5) . . . . ?
C10B N2 C39 C40 103.5(5) . . . . ?
C10B N2 C19 C20 55.8(6) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C12B C18B C17B 0.0 . . . . ?
C13B C12B C11B Fe1 -123.9(18) . . . . ?
C13B C12B C11B C10B 59.0(12) . . . . ?
C13B C14B C15B C17B 0.0 . . . . ?
C13B C14B C15B C16B 172.9(16) . . . . ?
C14B C15B C17B C18B 0.0 . . . . ?
C14B C15B C16B F6B -178.8(15) . . . . ?
C14B C15B C16B F5B -56(4) . . . . ?
C14B C15B C16B F4B 70(2) . . . . ?
C15B C17B C18B C12B 0.0 . . . . ?
C17B C15B C16B F6B -6(3) . . . . ?
C17B C15B C16B F5B 117(3) . . . . ?
C17B C15B C16B F4B -117(2) . . . . ?
C18B C12B C13B C14B 0.0 . . . . ?
C18B C12B C11B Fe1 64(2) . . . . ?
C18B C12B C11B C10B -112.7(10) . . . . ?
C16B C15B C17B C18B -172.4(17) . . . . ?
C11B C12B C13B C14B -171.6(9) . . . . ?
C11B C12B C18B C17B 171.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_thomas_jes117_0m
_database_code_depnum_ccdc_archive 'CCDC 2325955'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H44 Fe N2 P2, 4(C6 H5 F)'
_chemical_formula_sum            'C78 H64 F4 Fe N2 P2'
_chemical_formula_weight         1223.10
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   29.4666(15)
_cell_length_b                   13.8824(7)
_cell_length_c                   16.5411(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.2120(14)
_cell_angle_gamma                90
_cell_volume                     6171.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1655 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.7221.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 0.00 0.0010
-1.00 1.00 -1.00 0.0370
-1.00 0.00 0.00 0.0260
1.00 -1.00 0.00 0.0430
1.00 -1.00 1.00 0.0500
1.00 0.00 0.00 0.0320

_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            152619
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         2.496
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5348
_reflns_number_total             6325
_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       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.075
_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)+(0.0379P)²+4.9405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(H1SB)=Sof(F2SB)=1-FVAR(1)
 Sof(H2SB)=Sof(F1SB)=FVAR(1)
 Sof(H1SA)=Sof(F2SA)=1-FVAR(2)
 Sof(H2SA)=Sof(F1SA)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C26(H26), C27(H27), C25(H25), C5(H5), C19(H19), C4(H4), C17(H17),
 C21(H21), C23(H23), C24(H24), C11(H11), C6(H6), C7(H7), C14(H14), C20(H20),
 C12(H12), C13(H13), C18(H18), C2SB(H2SB), C4SB(H4SB), C3SB(H3SB), C6SB(H6SB),
 C1SB(H1SB), C5SB(H5SB), C3SA(H3SA), C6SA(H6SA), C4SA(H4SA), C2SA(H2SA),
 C1SA(H1SA), C5SA(H5SA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.39514(2) 0.250000 0.02365(8) Uani 1 2 d S T P . .
P1 P 0.48339(2) 0.30201(3) 0.34010(2) 0.02531(9) Uani 1 1 d . . . . .
N1 N 0.49459(5) 0.50537(9) 0.32862(8) 0.0274(3) Uani 1 1 d . . . . .
H1 H 0.5263(7) 0.5069(13) 0.3693(12) 0.037(5) Uiso 1 1 d . . . . .
C8 C 0.68825(6) 0.52544(13) 0.38254(12) 0.0399(4) Uani 1 1 d . . . . .
H8 H 0.667248 0.570574 0.340750 0.048 Uiso 1 1 calc R U . . .
C26 C 0.35057(7) 0.15451(14) 0.22662(11) 0.0431(4) Uani 1 1 d . . . . .
H26 H 0.316049 0.168942 0.203830 0.052 Uiso 1 1 calc R U . . .
C27 C 0.38527(6) 0.22767(12) 0.26315(10) 0.0338(3) Uani 1 1 d . . . . .
H27 H 0.374348 0.291895 0.264017 0.041 Uiso 1 1 calc R U . . .
C25 C 0.36578(8) 0.06128(14) 0.22317(12) 0.0482(5) Uani 1 1 d . . . . .
H25 H 0.341884 0.011824 0.197435 0.058 Uiso 1 1 calc R U . . .
C1 C 0.57107(5) 0.40559(10) 0.31732(9) 0.0264(3) Uani 1 1 d . . . . .
C9 C 0.48433(6) 0.59591(11) 0.27681(11) 0.0325(3) Uani 1 1 d . . . . .
H9A H 0.492971 0.652124 0.317172 0.039 Uiso 1 1 calc R U . . .
H9B H 0.448568 0.599911 0.236727 0.039 Uiso 1 1 calc R U . . .
C3 C 0.66730(6) 0.44340(12) 0.40271(10) 0.0318(3) Uani 1 1 d . . . . .
C5 C 0.75033(7) 0.39641(15) 0.50483(12) 0.0461(4) Uani 1 1 d . . . . .
H5 H 0.771709 0.351889 0.546828 0.055 Uiso 1 1 calc R U . . .
C16 C 0.53108(6) 0.23848(11) 0.43454(10) 0.0289(3) Uani 1 1 d . . . . .
C19 C 0.60445(7) 0.14242(13) 0.57665(12) 0.0450(4) Uani 1 1 d . . . . .
H19 H 0.629736 0.111350 0.625637 0.054 Uiso 1 1 calc R U . . .
C10 C 0.46262(5) 0.48595(11) 0.37457(9) 0.0287(3) Uani 1 1 d . . . . .
C15 C 0.45570(5) 0.38926(11) 0.39045(9) 0.0279(3) Uani 1 1 d . . . . .
C22 C 0.43621(6) 0.20694(11) 0.29862(9) 0.0295(3) Uani 1 1 d . . . . .
C4 C 0.69946(6) 0.37900(14) 0.46563(11) 0.0384(4) Uani 1 1 d . . . . .
H4 H 0.686337 0.323158 0.481483 0.046 Uiso 1 1 calc R U . . .
C17 C 0.57681(6) 0.21669(12) 0.43284(11) 0.0354(4) Uani 1 1 d . . . . .
H17 H 0.583215 0.234772 0.383113 0.042 Uiso 1 1 calc R U . . .
C21 C 0.52238(7) 0.20893(13) 0.50744(11) 0.0384(4) Uani 1 1 d . . . . .
H21 H 0.490978 0.221370 0.508710 0.046 Uiso 1 1 calc R U . . .
C23 C 0.45121(7) 0.11226(12) 0.29559(10) 0.0357(4) Uani 1 1 d . . . . .
H23 H 0.485647 0.096820 0.319735 0.043 Uiso 1 1 calc R U . . .
C24 C 0.41603(8) 0.04023(13) 0.25738(11) 0.0449(4) Uani 1 1 d . . . . .
H24 H 0.426622 -0.023889 0.254802 0.054 Uiso 1 1 calc R U . . .
C11 C 0.44039(6) 0.55890(12) 0.40279(10) 0.0334(3) Uani 1 1 d . . . . .
H11 H 0.444787 0.624251 0.390539 0.040 Uiso 1 1 calc R U . . .
C6 C 0.77024(6) 0.47758(15) 0.48357(12) 0.0473(4) Uani 1 1 d . . . . .
H6 H 0.805079 0.488986 0.510771 0.057 Uiso 1 1 calc R U . . .
C2 C 0.61495(6) 0.42512(11) 0.35838(10) 0.0294(3) Uani 1 1 d . . . . .
C7 C 0.73901(7) 0.54204(15) 0.42236(13) 0.0473(4) Uani 1 1 d . . . . .
H7 H 0.752453 0.598086 0.407505 0.057 Uiso 1 1 calc R U . . .
C14 C 0.42659(6) 0.36784(12) 0.43705(10) 0.0323(3) Uani 1 1 d . . . . .
H14 H 0.421498 0.302601 0.448552 0.039 Uiso 1 1 calc R U . . .
C20 C 0.55881(7) 0.16169(14) 0.57810(11) 0.0457(4) Uani 1 1 d . . . . .
H20 H 0.552396 0.142541 0.627561 0.055 Uiso 1 1 calc R U . . .
C12 C 0.41164(6) 0.53618(13) 0.44907(11) 0.0367(4) Uani 1 1 d . . . . .
H12 H 0.396490 0.586076 0.468629 0.044 Uiso 1 1 calc R U . . .
C13 C 0.40511(6) 0.44110(13) 0.46661(10) 0.0360(4) Uani 1 1 d . . . . .
H13 H 0.385869 0.425817 0.498985 0.043 Uiso 1 1 calc R U . . .
C18 C 0.61321(7) 0.16849(13) 0.50374(12) 0.0440(4) Uani 1 1 d . . . . .
H18 H 0.644232 0.153476 0.501917 0.053 Uiso 1 1 calc R U . . .
C2SB C 0.29008(8) 0.77781(16) 0.21486(16) 0.0565(5) Uani 1 1 d . . . . .
H2SB H 0.315377 0.733587 0.218120 0.068 Uiso 0.586(4) 1 calc R U P A 1
C4SB C 0.23474(8) 0.90544(17) 0.14149(14) 0.0558(5) Uani 1 1 d . . . . .
H4SB H 0.221249 0.948836 0.093010 0.067 Uiso 1 1 calc R U . . .
C3SB C 0.27139(8) 0.84102(16) 0.14559(14) 0.0527(5) Uani 1 1 d . . . . .
H3SB H 0.283517 0.840662 0.100504 0.063 Uiso 1 1 calc R U . . .
C6SB C 0.23662(7) 0.84265(18) 0.27712(14) 0.0573(5) Uani 1 1 d . . . . .
H6SB H 0.224929 0.843183 0.322781 0.069 Uiso 1 1 calc R U . . .
C1SB C 0.27234(8) 0.77816(17) 0.27969(15) 0.0565(5) Uani 1 1 d . . . . .
H1SB H 0.285013 0.733097 0.326954 0.068 Uiso 0.414(4) 1 calc R U P A 2
C5SB C 0.21780(8) 0.90675(18) 0.20762(14) 0.0591(6) Uani 1 1 d . . . . .
H5SB H 0.193091 0.951933 0.205338 0.071 Uiso 1 1 calc R U . . .
F1SB F 0.28733(8) 0.71217(18) 0.33906(15) 0.0712(8) Uani 0.586(4) 1 d . . P A 1
F2SB F 0.33174(12) 0.7212(2) 0.2332(2) 0.0712(12) Uani 0.414(4) 1 d . . P A 2
C3SA C 0.42262(8) 0.90792(16) 0.03756(15) 0.0553(5) Uani 1 1 d . . . . .
H3SA H 0.445692 0.956670 0.039607 0.066 Uiso 1 1 calc R U . . .
C6SA C 0.35442(8) 0.76790(16) 0.03243(15) 0.0548(5) Uani 1 1 d . . . . .
H6SA H 0.330879 0.720486 0.031096 0.066 Uiso 1 1 calc R U . . .
C4SA C 0.38246(8) 0.88760(14) -0.04049(14) 0.0508(5) Uani 1 1 d . . . . .
H4SA H 0.377868 0.922207 -0.092821 0.061 Uiso 1 1 calc R U . . .
C2SA C 0.42884(8) 0.85693(19) 0.11217(14) 0.0599(6) Uani 1 1 d . . . . .
H2SA H 0.457002 0.868960 0.165963 0.072 Uiso 0.477(4) 1 calc R U P B 1
C1SA C 0.39477(9) 0.78865(18) 0.10986(15) 0.0618(6) Uani 1 1 d . . . . .
H1SA H 0.399110 0.755135 0.162603 0.074 Uiso 0.523(4) 1 calc R U P B 2
C5SA C 0.34890(7) 0.81739(15) -0.04313(14) 0.0513(5) Uani 1 1 d . . . . .
H5SA H 0.321675 0.802961 -0.097597 0.062 Uiso 1 1 calc R U . . .
F1SA F 0.39839(13) 0.7489(2) 0.18134(19) 0.0885(13) Uani 0.477(4) 1 d . . P B 1
F2SA F 0.47123(10) 0.8665(3) 0.19262(17) 0.0943(13) Uani 0.523(4) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.1750(4) . ?
Fe1 P1 2.1750(4) 2_655 ?
Fe1 N1 2.0563(12) 2_655 ?
Fe1 N1 2.0563(12) . ?
Fe1 C1 1.9322(15) . ?
Fe1 C1 1.9322(15) 2_655 ?
P1 C16 1.8419(15) . ?
P1 C15 1.8396(15) . ?
P1 C22 1.8337(15) . ?
N1 H1 0.900(19) . ?
N1 C9 1.4811(19) . ?
N1 C10 1.4576(19) . ?
C8 H8 0.9500 . ?
C8 C3 1.399(2) . ?
C8 C7 1.384(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(2) . ?
C26 C25 1.378(3) . ?
C27 H27 0.9500 . ?
C27 C22 1.399(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(3) . ?
C1 C2 1.219(2) . ?
C9 C9 1.520(3) 2_655 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C3 C4 1.404(2) . ?
C3 C2 1.433(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.389(2) . ?
C5 C6 1.381(3) . ?
C16 C17 1.393(2) . ?
C16 C21 1.393(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(3) . ?
C19 C18 1.381(3) . ?
C10 C15 1.399(2) . ?
C10 C11 1.387(2) . ?
C15 C14 1.400(2) . ?
C22 C23 1.394(2) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.394(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.385(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(2) . ?
C24 H24 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.391(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.388(2) . ?
C20 H20 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.382(2) . ?
C13 H13 0.9500 . ?
C18 H18 0.9500 . ?
C2SB H2SB 0.9500 . ?
C2SB C3SB 1.367(3) . ?
C2SB C1SB 1.372(3) . ?
C2SB F2SB 1.382(4) . ?
C4SB H4SB 0.9500 . ?
C4SB C3SB 1.382(3) . ?
C4SB C5SB 1.376(3) . ?
C3SB H3SB 0.9500 . ?
C6SB H6SB 0.9500 . ?
C6SB C1SB 1.369(3) . ?
C6SB C5SB 1.378(3) . ?
C1SB H1SB 0.9500 . ?
C1SB F1SB 1.282(3) . ?
C5SB H5SB 0.9500 . ?
C3SA H3SA 0.9500 . ?
C3SA C4SA 1.376(3) . ?
C3SA C2SA 1.368(3) . ?
C6SA H6SA 0.9500 . ?
C6SA C1SA 1.374(3) . ?
C6SA C5SA 1.376(3) . ?
C4SA H4SA 0.9500 . ?
C4SA C5SA 1.376(3) . ?
C2SA H2SA 0.9500 . ?
C2SA C1SA 1.370(3) . ?
C2SA F2SA 1.409(3) . ?
C1SA H1SA 0.9500 . ?
C1SA F1SA 1.269(3) . ?
C5SA H5SA 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 P1 107.06(2) . 2_655 ?
N1 Fe1 P1 166.74(4) . 2_655 ?
N1 Fe1 P1 84.92(4) . . ?
N1 Fe1 P1 84.92(4) 2_655 2_655 ?
N1 Fe1 P1 166.73(4) 2_655 . ?
N1 Fe1 N1 83.83(7) 2_655 . ?
C1 Fe1 P1 98.34(4) . . ?
C1 Fe1 P1 98.34(4) 2_655 2_655 ?
C1 Fe1 P1 86.81(4) 2_655 . ?
C1 Fe1 P1 86.81(4) . 2_655 ?
C1 Fe1 N1 85.78(6) . . ?
C1 Fe1 N1 87.81(6) 2_655 . ?
C1 Fe1 N1 85.78(6) 2_655 2_655 ?
C1 Fe1 N1 87.81(6) . 2_655 ?
C1 Fe1 C1 171.38(9) 2_655 . ?
C16 P1 Fe1 123.92(5) . . ?
C15 P1 Fe1 100.67(5) . . ?
C15 P1 C16 104.89(7) . . ?
C22 P1 Fe1 121.37(5) . . ?
C22 P1 C16 99.80(7) . . ?
C22 P1 C15 103.55(7) . . ?
Fe1 N1 H1 99.5(11) . . ?
C9 N1 Fe1 108.42(9) . . ?
C9 N1 H1 108.4(12) . . ?
C10 N1 Fe1 115.24(9) . . ?
C10 N1 H1 108.0(11) . . ?
C10 N1 C9 115.88(12) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C3 121.21(17) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.66(17) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C22 120.20(17) . . ?
C22 C27 H27 119.9 . . ?
C26 C25 H25 120.2 . . ?
C26 C25 C24 119.56(16) . . ?
C24 C25 H25 120.2 . . ?
C2 C1 Fe1 171.45(13) . . ?
N1 C9 C9 108.00(10) . 2_655 ?
N1 C9 H9A 110.1 . . ?
N1 C9 H9B 110.1 . . ?
C9 C9 H9A 110.1 2_655 . ?
C9 C9 H9B 110.1 2_655 . ?
H9A C9 H9B 108.4 . . ?
C8 C3 C4 117.73(15) . . ?
C8 C3 C2 120.64(15) . . ?
C4 C3 C2 121.61(15) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.87(17) . . ?
C17 C16 P1 119.65(12) . . ?
C17 C16 C21 118.46(15) . . ?
C21 C16 P1 121.86(12) . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.77(16) . . ?
C18 C19 H19 120.1 . . ?
C15 C10 N1 116.79(13) . . ?
C11 C10 N1 122.41(14) . . ?
C11 C10 C15 120.80(14) . . ?
C10 C15 P1 114.89(11) . . ?
C10 C15 C14 118.47(14) . . ?
C14 C15 P1 126.51(12) . . ?
C27 C22 P1 121.81(12) . . ?
C23 C22 P1 119.28(12) . . ?
C23 C22 C27 118.70(15) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.43(17) . . ?
C5 C4 H4 119.8 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.29(16) . . ?
C18 C17 H17 119.9 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.04(16) . . ?
C20 C21 H21 119.5 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.37(17) . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.50(17) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.87(15) . . ?
C12 C11 H11 120.1 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.36(16) . . ?
C7 C6 H6 120.3 . . ?
C1 C2 C3 175.97(16) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.39(18) . . ?
C6 C7 H7 119.8 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.59(15) . . ?
C13 C14 H14 119.7 . . ?
C19 C20 C21 120.01(17) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.06(15) . . ?
C13 C12 H12 120.0 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.19(15) . . ?
C12 C13 H13 119.9 . . ?
C19 C18 C17 120.38(17) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C3SB C2SB H2SB 120.0 . . ?
C3SB C2SB C1SB 120.1(2) . . ?
C3SB C2SB F2SB 124.4(2) . . ?
C1SB C2SB H2SB 120.0 . . ?
C1SB C2SB F2SB 114.8(3) . . ?
C3SB C4SB H4SB 120.0 . . ?
C5SB C4SB H4SB 120.0 . . ?
C5SB C4SB C3SB 120.0(2) . . ?
C2SB C3SB C4SB 119.64(19) . . ?
C2SB C3SB H3SB 120.2 . . ?
C4SB C3SB H3SB 120.2 . . ?
C1SB C6SB H6SB 120.3 . . ?
C1SB C6SB C5SB 119.3(2) . . ?
C5SB C6SB H6SB 120.3 . . ?
C2SB C1SB H1SB 119.6 . . ?
C6SB C1SB C2SB 120.8(2) . . ?
C6SB C1SB H1SB 119.6 . . ?
F1SB C1SB C2SB 118.3(2) . . ?
F1SB C1SB C6SB 120.7(2) . . ?
C4SB C5SB C6SB 120.1(2) . . ?
C4SB C5SB H5SB 119.9 . . ?
C6SB C5SB H5SB 119.9 . . ?
C4SA C3SA H3SA 120.5 . . ?
C2SA C3SA H3SA 120.5 . . ?
C2SA C3SA C4SA 119.1(2) . . ?
C1SA C6SA H6SA 120.8 . . ?
C1SA C6SA C5SA 118.5(2) . . ?
C5SA C6SA H6SA 120.8 . . ?
C3SA C4SA H4SA 119.8 . . ?
C5SA C4SA C3SA 120.3(2) . . ?
C5SA C4SA H4SA 119.8 . . ?
C3SA C2SA H2SA 119.8 . . ?
C3SA C2SA C1SA 120.5(2) . . ?
C3SA C2SA F2SA 122.8(3) . . ?
C1SA C2SA H2SA 119.8 . . ?
C1SA C2SA F2SA 116.6(3) . . ?
C6SA C1SA H1SA 119.5 . . ?
C2SA C1SA C6SA 121.0(2) . . ?
C2SA C1SA H1SA 119.5 . . ?
F1SA C1SA C6SA 119.2(3) . . ?
F1SA C1SA C2SA 119.6(3) . . ?
C6SA C5SA C4SA 120.6(2) . . ?
C6SA C5SA H5SA 119.7 . . ?
C4SA C5SA H5SA 119.7 . . ?

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 P1 C16 C17 -25.21(15) . . . . ?
Fe1 P1 C16 C21 156.51(11) . . . . ?
Fe1 P1 C15 C10 -13.10(12) . . . . ?
Fe1 P1 C15 C14 162.71(13) . . . . ?
Fe1 P1 C22 C27 -75.65(13) . . . . ?
Fe1 P1 C22 C23 99.07(12) . . . . ?
Fe1 N1 C9 C9 -40.14(17) . . . 2_655 ?
Fe1 N1 C10 C15 24.90(16) . . . . ?
Fe1 N1 C10 C11 -155.99(12) . . . . ?
P1 C16 C17 C18 -179.88(13) . . . . ?
P1 C16 C21 C20 -179.64(14) . . . . ?
P1 C15 C14 C13 -175.60(12) . . . . ?
P1 C22 C23 C24 -174.45(12) . . . . ?
N1 C10 C15 P1 -5.94(17) . . . . ?
N1 C10 C15 C14 177.88(13) . . . . ?
N1 C10 C11 C12 -177.75(14) . . . . ?
C8 C3 C4 C5 -1.0(2) . . . . ?
C26 C27 C22 P1 175.46(12) . . . . ?
C26 C27 C22 C23 0.7(2) . . . . ?
C26 C25 C24 C23 0.3(3) . . . . ?
C27 C26 C25 C24 0.8(3) . . . . ?
C27 C22 C23 C24 0.4(2) . . . . ?
C25 C26 C27 C22 -1.3(2) . . . . ?
C9 N1 C10 C15 153.00(13) . . . . ?
C9 N1 C10 C11 -27.9(2) . . . . ?
C3 C8 C7 C6 -0.2(3) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C16 P1 C15 C10 116.51(12) . . . . ?
C16 P1 C15 C14 -67.67(14) . . . . ?
C16 P1 C22 C27 144.12(12) . . . . ?
C16 P1 C22 C23 -41.16(13) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C16 C21 C20 C19 -0.6(3) . . . . ?
C10 N1 C9 C9 -171.53(14) . . . 2_655 ?
C10 C15 C14 C13 0.1(2) . . . . ?
C10 C11 C12 C13 -0.2(2) . . . . ?
C15 P1 C16 C17 -139.39(13) . . . . ?
C15 P1 C16 C21 42.33(15) . . . . ?
C15 P1 C22 C27 36.06(14) . . . . ?
C15 P1 C22 C23 -149.22(12) . . . . ?
C15 C10 C11 C12 1.3(2) . . . . ?
C15 C14 C13 C12 1.0(2) . . . . ?
C22 P1 C16 C17 113.63(13) . . . . ?
C22 P1 C16 C21 -64.65(14) . . . . ?
C22 P1 C15 C10 -139.28(11) . . . . ?
C22 P1 C15 C14 36.53(15) . . . . ?
C22 C23 C24 C25 -1.0(2) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C17 C16 C21 C20 2.1(3) . . . . ?
C21 C16 C17 C18 -1.5(2) . . . . ?
C11 C10 C15 P1 174.93(12) . . . . ?
C11 C10 C15 C14 -1.2(2) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C6 C5 C4 C3 0.7(3) . . . . ?
C2 C3 C4 C5 177.24(16) . . . . ?
C7 C8 C3 C4 0.8(3) . . . . ?
C7 C8 C3 C2 -177.47(16) . . . . ?
C20 C19 C18 C17 1.9(3) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C3SB C2SB C1SB C6SB -1.3(3) . . . . ?
C3SB C2SB C1SB F1SB 173.6(2) . . . . ?
C3SB C4SB C5SB C6SB -1.3(3) . . . . ?
C1SB C2SB C3SB C4SB 0.3(3) . . . . ?
C1SB C6SB C5SB C4SB 0.2(3) . . . . ?
C5SB C4SB C3SB C2SB 1.0(3) . . . . ?
C5SB C6SB C1SB C2SB 1.1(3) . . . . ?
C5SB C6SB C1SB F1SB -173.7(2) . . . . ?
F2SB C2SB C3SB C4SB -169.3(3) . . . . ?
F2SB C2SB C1SB C6SB 169.2(2) . . . . ?
C3SA C4SA C5SA C6SA 1.3(3) . . . . ?
C3SA C2SA C1SA C6SA 1.8(3) . . . . ?
C3SA C2SA C1SA F1SA -173.0(2) . . . . ?
C4SA C3SA C2SA C1SA -2.0(3) . . . . ?
C4SA C3SA C2SA F2SA 173.8(2) . . . . ?
C2SA C3SA C4SA C5SA 0.4(3) . . . . ?
C1SA C6SA C5SA C4SA -1.5(3) . . . . ?
C5SA C6SA C1SA C2SA 0.0(3) . . . . ?
C5SA C6SA C1SA F1SA 174.8(2) . . . . ?
F2SA C2SA C1SA C6SA -174.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: fluorobenzene, methyltertbutyl ether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
