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

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

data_3924_1OEtMe_1MeOEt
_database_code_depnum_ccdc_archive 'CCDC 2375354'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2024-08-02 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2024-07-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2019/3
_chemical_formula_moiety         'C67 H77 Fe2 N6 O P, 1.5(C4 H10 O)'
_chemical_formula_sum            'C73 H92 Fe2 N6 O2.50 P'
_chemical_formula_weight         1236.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3808(4)
_cell_length_b                   21.0758(7)
_cell_length_c                   30.3435(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.414(3)
_cell_angle_gamma                90
_cell_volume                     6583.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19653
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2450
_cell_measurement_theta_min      2.6790
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       plank
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0427
_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       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            102608
_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         28.282
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  90.00   0.50   40.00    --    8.12  21.00-160.00  204
  2  ω    -73.00   6.00   0.50   40.00    --    8.12 -21.00  32.00  158
  3  ω    -18.00  25.00   0.50   40.00    --    8.12  77.00  30.00   86
  4  ω    -11.00  59.00   0.50   40.00    --    8.12  57.00  60.00  140
  5  ω    -18.00  25.00   0.50   40.00    --    8.12  77.00 150.00   86
  6  ω    -34.00  25.00   0.50   40.00    --   -8.43  77.00-150.00  118
  7  ω    -25.00  18.00   0.50   40.00    --   -8.43 -77.00-150.00   86
  8  ω    -34.00  23.00   0.50   40.00    --   -8.43  77.00 120.00  114
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0134416000
_diffrn_orient_matrix_UB_12      0.0040507000
_diffrn_orient_matrix_UB_13      0.0233515000
_diffrn_orient_matrix_UB_21      0.0657756000
_diffrn_orient_matrix_UB_22      -0.0084481000
_diffrn_orient_matrix_UB_23      -0.0008238000
_diffrn_orient_matrix_UB_31      0.0155026000
_diffrn_orient_matrix_UB_32      0.0323250000
_diffrn_orient_matrix_UB_33      -0.0031481000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12772
_reflns_number_total             16303
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         16303
_refine_ls_number_restraints     532
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+9.8136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1361
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C60*-C59* = C69-C68 = C29*-C28* = C30*-C28* = C31*-C28* = C31-C28 = C29-C28 =
 C30-C28 = C72*-C73* = C72-C73
 1.54 with sigma of 0.01
 O1-C65 = O1-C68 = O1*-C56 = O1*-C59* = O2*-C72* = O2-C72 = O2-C71 = O2*-C71*
 1.45 with sigma of 0.01
 C67*-C66* = C66*-C65* = C65*-C64* = C64*-C63* = C63-C62 = C64-C63 = C65-C64 =
 C66-C65 = C67-C66 = C67-C62
 1.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C28 \\sim C28* \\sim C29 \\sim C29* \\sim C30 \\sim C30* \\sim C31 \\sim C31*:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C22 \\sim C23 \\sim C23* \\sim C24 \\sim C24* \\sim C25 \\sim C25*: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C76 \\sim O3 \\sim C75 \\sim C74 \\sim C77: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
O2* \\sim O2 \\sim C71 \\sim C72 \\sim C70 \\sim C73 \\sim C71* \\sim C72*
\\sim C73*: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
O1 \\sim C62 \\sim C63 \\sim C63* \\sim C64 \\sim C64* \\sim C65 \\sim C65*
\\sim C66 \\sim C66* \\sim C67 \\sim C67* \\sim C68 \\sim C68* \\sim C69:
within 2A with sigma of 0.003 and sigma for terminal atoms of 0.006 within 2A
O1* \\sim C59 \\sim C59* \\sim C60' \\sim C60*: within 2A with sigma of 0.003
and sigma for terminal atoms of 0.006 within 2A
4. Others
 Fixed Sof: O1(0.5) O1*(0.5) C23(0.75) H23A(0.75) H23B(0.75) H23C(0.75) C23*
 (0.25) H23D(0.25) H23E(0.25) H23F(0.25) C24(0.75) H24A(0.75) H24B(0.75)
 H24C(0.75) C24*(0.25) H24D(0.25) H24E(0.25) H24F(0.25) C25(0.75) H25A(0.75)
 H25B(0.75) H25C(0.75) C25*(0.25) H25D(0.25) H25E(0.25) H25F(0.25) C28(0.5) C28*
 (0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C29*(0.5) H29D(0.5) H29E(0.5)
 H29F(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C30*(0.5) H30D(0.5) H30E(0.5)
 H30F(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C31*(0.5) H31D(0.5) H31E(0.5)
 H31F(0.5) C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5) C59*(0.5) H59D(0.25)
 H59E(0.25) H59F(0.25) H59G(0.25) C60'(0.25) H60A(0.25) H60B(0.25) H60C(0.25)
 C60*(0.25) H60D(0.25) H60E(0.25) H60F(0.25) C63(0.5) H63(0.5) C63*(0.5) H63*
 (0.5) C64(0.5) H64(0.5) C64*(0.5) H64*(0.5) C65(0.5) C65*(0.5) C66(0.5)
 H66(0.5) C66*(0.5) H66*(0.5) C67(0.5) H67(0.5) C67*(0.5) H67*(0.5) C68(0.5)
 H68A(0.5) H68B(0.5) C68*(0.5) H68C(0.5) H68D(0.5) H68E(0.5) C69(0.5) H69A(0.5)
 H69B(0.5) H69C(0.5) O2(0.55) O2*(0.45) H70A(0.55) H70B(0.55) H70C(0.55)
 H70D(0.45) H70E(0.45) H70F(0.45) C71(0.55) H71A(0.55) H71B(0.55) C71*(0.45)
 H71C(0.45) H71D(0.45) C72(0.55) H72A(0.55) H72B(0.55) C72*(0.45) H72C(0.45)
 H72D(0.45) C73(0.55) H73A(0.55) H73B(0.55) H73C(0.55) C73*(0.45) H73D(0.45)
 H73E(0.45) H73F(0.45) O3(0.5) C74(0.5) H74A(0.5) H74B(0.5) H74C(0.5) C75(0.5)
 H75A(0.5) H75B(0.5) C76(0.5) H76A(0.5) H76B(0.5) C77(0.5) H77A(0.5) H77B(0.5)
 H77C(0.5)
 Fixed X: H59D(0.884109) H59E(0.95815) H59F(1.024449) H59G(0.876559)
 Fixed Y: H59D(0.827261) H59E(0.869361) H59F(0.842669) H59G(0.828921)
 Fixed Z: H59D(0.42144) H59E(0.46149) H59F(0.4179) H59G(0.426559)
5.a Free rotating group:
 O3(C74,C75,C76,C77)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C68(H68A,H68B), C71(H71A,H71B), C71*(H71C,H71D), C72(H72A,
 H72B), C72*(H72C,H72D), C75(H75A,H75B), C76(H76A,H76B)
5.c Me refined with riding coordinates:
 C29(H29A,H29B,H29C), C29*(H29D,H29E,H29F), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C31*(H31D,H31E,H31F), C59(H59A,H59B,H59C), C68*(H68C,H68D,H68E),
 C70(H70A,H70B,H70C), C70(H70D,H70E,H70F), C74(H74A,H74B,H74C), C77(H77A,H77B,
 H77C)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C13(H13), C15(H15), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50), C54(H54), C55(H55), C57(H57), C58(H58),
 C63(H63), C63*(H63*), C64(H64), C64*(H64*), C66(H66), C66*(H66*), C67(H67),
 C67*(H67*)
5.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C23*(H23D,H23E,H23F), C24(H24A,H24B,
 H24C), C24*(H24D,H24E,H24F), C25(H25A,H25B,H25C), C25*(H25D,H25E,H25F),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C30*(H30D,H30E,H30F), C32(H32A,H32B,
 H32C), C60'(H60A,H60B,H60C), C60*(H60D,H60E,H60F), C69(H69A,H69B,H69C),
 C73(H73A,H73B,H73C), C73*(H73D,H73E,H73F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual

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 0.60529(3) 0.70674(2) 0.64627(2) 0.02045(9) Uani 1 1 d . . . . .
Fe2 Fe 0.59223(3) 0.57759(2) 0.65368(2) 0.01830(8) Uani 1 1 d . . . . .
P1 P 0.63899(6) 0.47934(3) 0.63325(2) 0.01862(12) Uani 1 1 d . . . . .
O1 O 0.7703(6) 0.9866(2) 0.61365(19) 0.0596(9) Uani 0.5 1 d D U P A 1
O1* O 1.0079(11) 0.7774(5) 0.4646(4) 0.0533(17) Uani 0.5 1 d D U P B 2
N1 N 0.73450(19) 0.57525(10) 0.70174(6) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.50026(19) 0.56545(10) 0.70105(6) 0.0214(4) Uani 1 1 d . . . . .
N3 N 0.41721(19) 0.57574(10) 0.62281(6) 0.0216(4) Uani 1 1 d . . . . .
N4 N 0.4319(2) 0.71118(10) 0.61448(7) 0.0260(4) Uani 1 1 d . . . . .
N5 N 0.51602(19) 0.72553(10) 0.69230(7) 0.0227(4) Uani 1 1 d . . . . .
N6 N 0.74873(19) 0.70993(10) 0.69458(7) 0.0225(4) Uani 1 1 d . . . . .
C1 C 0.7034(2) 0.56407(12) 0.74211(8) 0.0249(5) Uani 1 1 d . . . . .
C2 C 0.5652(2) 0.55909(12) 0.74302(8) 0.0248(5) Uani 1 1 d . . . . .
C3 C 0.4978(3) 0.54538(14) 0.77850(8) 0.0310(6) Uani 1 1 d . . . . .
H3 H 0.543958 0.541550 0.807516 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3630(3) 0.53710(14) 0.77219(9) 0.0319(6) Uani 1 1 d . . . . .
C5 C 0.2988(2) 0.54545(14) 0.72917(9) 0.0298(6) Uani 1 1 d . . . . .
H5 H 0.206998 0.541307 0.723837 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3680(2) 0.55980(12) 0.69401(8) 0.0243(5) Uani 1 1 d . . . . .
C7 C 0.3222(2) 0.56563(12) 0.64721(8) 0.0248(5) Uani 1 1 d . . . . .
C8 C 0.3860(2) 0.57844(12) 0.57390(8) 0.0237(5) Uani 1 1 d . . . . .
H8A H 0.329880 0.541823 0.563981 0.028 Uiso 1 1 calc R U . . .
H8B H 0.467594 0.573963 0.560528 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3177(3) 0.63924(12) 0.55627(8) 0.0281(5) Uani 1 1 d . . . . .
H9A H 0.235297 0.643368 0.569205 0.034 Uiso 1 1 calc R U . . .
H9B H 0.295595 0.635493 0.523650 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3977(3) 0.69955(12) 0.56656(8) 0.0288(6) Uani 1 1 d . . . . .
H10A H 0.478555 0.696341 0.552605 0.035 Uiso 1 1 calc R U . . .
H10B H 0.347762 0.736274 0.553104 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3388(2) 0.72853(13) 0.63823(9) 0.0286(6) Uani 1 1 d . . . . .
C12 C 0.3844(2) 0.73591(12) 0.68459(8) 0.0264(5) Uani 1 1 d . . . . .
C13 C 0.3152(3) 0.75144(14) 0.71933(9) 0.0337(6) Uani 1 1 d . . . . .
H13 H 0.224097 0.758120 0.713515 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3780(3) 0.75735(15) 0.76271(9) 0.0356(7) Uani 1 1 d . . . . .
C15 C 0.5122(3) 0.74759(14) 0.76952(9) 0.0313(6) Uani 1 1 d . . . . .
H15 H 0.557800 0.751115 0.798640 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5797(2) 0.73283(12) 0.73434(8) 0.0244(5) Uani 1 1 d . . . . .
C17 C 0.7172(2) 0.72489(12) 0.73425(8) 0.0233(5) Uani 1 1 d . . . . .
C18 C 0.8866(2) 0.69902(12) 0.68996(8) 0.0247(5) Uani 1 1 d . . . . .
H18A H 0.937869 0.735937 0.702429 0.030 Uiso 1 1 calc R U . . .
H18B H 0.895969 0.696323 0.657963 0.030 Uiso 1 1 calc R U . . .
C19 C 0.9424(2) 0.63920(12) 0.71293(8) 0.0254(5) Uani 1 1 d . . . . .
H19A H 0.937189 0.642901 0.745180 0.031 Uiso 1 1 calc R U . . .
H19B H 1.035381 0.635982 0.708993 0.031 Uiso 1 1 calc R U . . .
C20 C 0.8733(2) 0.57818(12) 0.69563(8) 0.0235(5) Uani 1 1 d . . . . .
H20A H 0.880638 0.573972 0.663554 0.028 Uiso 1 1 calc R U . . .
H20B H 0.918617 0.541528 0.711043 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7963(3) 0.55202(15) 0.78351(9) 0.0329(6) Uani 1 1 d . . . . .
H21A H 0.882680 0.542601 0.775407 0.049 Uiso 1 1 calc R U . . .
H21B H 0.765703 0.515854 0.799596 0.049 Uiso 1 1 calc R U . . .
H21C H 0.801139 0.589761 0.802523 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2908(3) 0.51596(19) 0.81088(10) 0.0494(8) Uani 1 1 d . U . . .
C23 C 0.3270(5) 0.4423(3) 0.82036(19) 0.0707(15) Uani 0.75 1 d . U P C 1
H23A H 0.421459 0.437862 0.827104 0.106 Uiso 0.75 1 calc R U P C 1
H23B H 0.295910 0.417035 0.794027 0.106 Uiso 0.75 1 calc R U P C 1
H23C H 0.285614 0.427401 0.845702 0.106 Uiso 0.75 1 calc R U P C 1
C23* C 0.355(2) 0.5127(11) 0.8512(7) 0.063(3) Uani 0.25 1 d . U P C 2
H23D H 0.397366 0.553463 0.858909 0.095 Uiso 0.25 1 calc R U P C 2
H23E H 0.420730 0.479217 0.852236 0.095 Uiso 0.25 1 calc R U P C 2
H23F H 0.294272 0.502991 0.872508 0.095 Uiso 0.25 1 calc R U P C 2
C24 C 0.3475(7) 0.5483(4) 0.8547(2) 0.0739(19) Uani 0.75 1 d . U P C 1
H24A H 0.304524 0.531602 0.879157 0.111 Uiso 0.75 1 calc R U P C 1
H24B H 0.333084 0.594233 0.852217 0.111 Uiso 0.75 1 calc R U P C 1
H24C H 0.440951 0.539794 0.860540 0.111 Uiso 0.75 1 calc R U P C 1
C24* C 0.1770(12) 0.5766(7) 0.8140(4) 0.044(2) Uani 0.25 1 d . U P C 2
H24D H 0.115511 0.563888 0.834289 0.065 Uiso 0.25 1 calc R U P C 2
H24E H 0.129899 0.584392 0.784378 0.065 Uiso 0.25 1 calc R U P C 2
H24F H 0.221998 0.615443 0.825052 0.065 Uiso 0.25 1 calc R U P C 2
C25 C 0.1487(4) 0.5192(3) 0.80162(15) 0.0481(10) Uani 0.75 1 d . U P C 1
H25A H 0.110476 0.506045 0.828058 0.072 Uiso 0.75 1 calc R U P C 1
H25B H 0.118442 0.490926 0.776796 0.072 Uiso 0.75 1 calc R U P C 1
H25C H 0.122282 0.562855 0.793815 0.072 Uiso 0.75 1 calc R U P C 1
C25* C 0.1986(16) 0.4631(8) 0.7945(5) 0.063(3) Uani 0.25 1 d . U P C 2
H25D H 0.246303 0.429744 0.780944 0.095 Uiso 0.25 1 calc R U P C 2
H25E H 0.130016 0.479883 0.772285 0.095 Uiso 0.25 1 calc R U P C 2
H25F H 0.159488 0.445383 0.819493 0.095 Uiso 0.25 1 calc R U P C 2
C26 C 0.1805(2) 0.55577(15) 0.63022(9) 0.0332(6) Uani 1 1 d . . . . .
H26A H 0.133458 0.595832 0.631965 0.050 Uiso 1 1 calc R U . . .
H26B H 0.143981 0.523654 0.648415 0.050 Uiso 1 1 calc R U . . .
H26C H 0.171950 0.541435 0.599261 0.050 Uiso 1 1 calc R U . . .
C27 C 0.1992(3) 0.74291(15) 0.62091(10) 0.0391(7) Uani 1 1 d . . . . .
H27A H 0.190928 0.749780 0.588730 0.059 Uiso 1 1 calc R U . . .
H27B H 0.171497 0.781201 0.635431 0.059 Uiso 1 1 calc R U . . .
H27C H 0.144304 0.707103 0.627326 0.059 Uiso 1 1 calc R U . . .
C28 C 0.3071(7) 0.7897(3) 0.7981(3) 0.0380(14) Uani 0.5 1 d D U P D 1
C28* C 0.2974(7) 0.7640(3) 0.8032(3) 0.0365(14) Uani 0.5 1 d D U P D 2
C29 C 0.3288(8) 0.8625(3) 0.8009(2) 0.0528(16) Uani 0.5 1 d D U P D 1
H29A H 0.422075 0.871439 0.806764 0.079 Uiso 0.5 1 calc R U P D 1
H29B H 0.292947 0.882088 0.772642 0.079 Uiso 0.5 1 calc R U P D 1
H29C H 0.285096 0.879953 0.824947 0.079 Uiso 0.5 1 calc R U P D 1
C29* C 0.2277(8) 0.8272(4) 0.7956(2) 0.0548(16) Uani 0.5 1 d D U P D 2
H29D H 0.170742 0.826062 0.767202 0.082 Uiso 0.5 1 calc R U P D 2
H29E H 0.175618 0.835119 0.819755 0.082 Uiso 0.5 1 calc R U P D 2
H29F H 0.291774 0.861228 0.794885 0.082 Uiso 0.5 1 calc R U P D 2
C30 C 0.1607(6) 0.7790(4) 0.7889(2) 0.0550(16) Uani 0.5 1 d D U P D 1
H30A H 0.127100 0.798160 0.760305 0.083 Uiso 0.5 1 calc R U P D 1
H30B H 0.142519 0.733393 0.788013 0.083 Uiso 0.5 1 calc R U P D 1
H30C H 0.118429 0.798705 0.812579 0.083 Uiso 0.5 1 calc R U P D 1
C30* C 0.1948(7) 0.7116(4) 0.8030(2) 0.0570(17) Uani 0.5 1 d D U P D 2
H30D H 0.143224 0.718785 0.827458 0.086 Uiso 0.5 1 calc R U P D 2
H30E H 0.237883 0.670247 0.806863 0.086 Uiso 0.5 1 calc R U P D 2
H30F H 0.137579 0.712324 0.774695 0.086 Uiso 0.5 1 calc R U P D 2
C31 C 0.3575(14) 0.7596(8) 0.8428(4) 0.039(2) Uani 0.5 1 d D U P D 1
H31A H 0.451587 0.766138 0.849099 0.059 Uiso 0.5 1 calc R U P D 1
H31B H 0.314666 0.779328 0.866293 0.059 Uiso 0.5 1 calc R U P D 1
H31C H 0.338756 0.714016 0.841727 0.059 Uiso 0.5 1 calc R U P D 1
C31* C 0.3854(13) 0.7673(8) 0.8476(4) 0.037(2) Uani 0.5 1 d D U P D 2
H31D H 0.431296 0.726845 0.853157 0.055 Uiso 0.5 1 calc R U P D 2
H31E H 0.448679 0.801578 0.846688 0.055 Uiso 0.5 1 calc R U P D 2
H31F H 0.332523 0.775470 0.871559 0.055 Uiso 0.5 1 calc R U P D 2
C32 C 0.8090(2) 0.73542(14) 0.77620(8) 0.0289(6) Uani 1 1 d . . . . .
H32A H 0.812698 0.697044 0.794559 0.043 Uiso 1 1 calc R U . . .
H32B H 0.778171 0.771078 0.792732 0.043 Uiso 1 1 calc R U . . .
H32C H 0.895870 0.744986 0.768623 0.043 Uiso 1 1 calc R U . . .
C33 C 0.5060(2) 0.43776(11) 0.59906(8) 0.0200(5) Uani 1 1 d . . . . .
C34 C 0.3891(3) 0.42453(13) 0.61573(8) 0.0272(5) Uani 1 1 d . . . . .
H34 H 0.381250 0.434045 0.645871 0.033 Uiso 1 1 calc R U . . .
C35 C 0.2847(3) 0.39781(13) 0.58902(9) 0.0305(6) Uani 1 1 d . . . . .
H35 H 0.206711 0.388784 0.601072 0.037 Uiso 1 1 calc R U . . .
C36 C 0.2936(3) 0.38414(13) 0.54469(9) 0.0296(6) Uani 1 1 d . . . . .
H36 H 0.222912 0.364861 0.526529 0.035 Uiso 1 1 calc R U . . .
C37 C 0.4070(3) 0.39905(13) 0.52738(8) 0.0298(6) Uani 1 1 d . . . . .
H37 H 0.413303 0.390791 0.496948 0.036 Uiso 1 1 calc R U . . .
C38 C 0.5112(2) 0.42580(12) 0.55391(8) 0.0259(5) Uani 1 1 d . . . . .
H38 H 0.587563 0.436278 0.541307 0.031 Uiso 1 1 calc R U . . .
C39 C 0.7712(2) 0.45972(12) 0.60094(8) 0.0231(5) Uani 1 1 d . . . . .
C40 C 0.8268(2) 0.50647(13) 0.57754(9) 0.0279(5) Uani 1 1 d . . . . .
H40 H 0.801805 0.549533 0.580077 0.033 Uiso 1 1 calc R U . . .
C41 C 0.9200(3) 0.49010(15) 0.55018(10) 0.0372(7) Uani 1 1 d . . . . .
H41 H 0.959202 0.522183 0.534397 0.045 Uiso 1 1 calc R U . . .
C42 C 0.9553(3) 0.42740(16) 0.54599(10) 0.0411(7) Uani 1 1 d . . . . .
H42 H 1.018348 0.416601 0.527177 0.049 Uiso 1 1 calc R U . . .
C43 C 0.8997(3) 0.38039(14) 0.56888(10) 0.0360(6) Uani 1 1 d . . . . .
H43 H 0.924107 0.337321 0.565832 0.043 Uiso 1 1 calc R U . . .
C44 C 0.8083(3) 0.39638(13) 0.59631(9) 0.0304(6) Uani 1 1 d . . . . .
H44 H 0.770243 0.364065 0.612220 0.037 Uiso 1 1 calc R U . . .
C45 C 0.6834(3) 0.43175(12) 0.68398(8) 0.0261(5) Uani 1 1 d . . . . .
C46 C 0.5925(3) 0.41873(13) 0.71312(8) 0.0302(6) Uani 1 1 d . . . . .
H46 H 0.503256 0.427733 0.704315 0.036 Uiso 1 1 calc R U . . .
C47 C 0.6318(3) 0.39275(14) 0.75483(9) 0.0386(7) Uani 1 1 d . . . . .
H47 H 0.568556 0.383071 0.773836 0.046 Uiso 1 1 calc R U . . .
C48 C 0.7613(3) 0.38084(15) 0.76899(10) 0.0440(8) Uani 1 1 d . . . . .
H48 H 0.787413 0.363846 0.797756 0.053 Uiso 1 1 calc R U . . .
C49 C 0.8525(3) 0.39389(13) 0.74090(10) 0.0406(7) Uani 1 1 d . . . . .
H49 H 0.941817 0.385704 0.750321 0.049 Uiso 1 1 calc R U . . .
C50 C 0.8140(3) 0.41904(12) 0.69876(9) 0.0321(6) Uani 1 1 d . . . . .
H50 H 0.877692 0.427695 0.679736 0.039 Uiso 1 1 calc R U . . .
C51 C 0.6712(2) 0.62732(11) 0.61325(8) 0.0201(5) Uani 1 1 d . . . . .
C52 C 0.7126(2) 0.67091(11) 0.59103(8) 0.0224(5) Uani 1 1 d . . . . .
C53 C 0.7830(2) 0.70043(11) 0.55833(7) 0.0219(5) Uani 1 1 d . . . . .
C54 C 0.9095(2) 0.68065(12) 0.55328(8) 0.0225(5) Uani 1 1 d . . . . .
H54 H 0.948702 0.647426 0.571470 0.027 Uiso 1 1 calc R U . . .
C55 C 0.9783(3) 0.70891(13) 0.52212(8) 0.0280(5) Uani 1 1 d . . . . .
H55 H 1.063889 0.694880 0.519375 0.034 Uiso 1 1 calc R U . . .
C56 C 0.9233(3) 0.75745(13) 0.49492(8) 0.0322(6) Uani 1 1 d D . . . .
C57 C 0.7981(3) 0.77701(13) 0.49915(9) 0.0355(6) Uani 1 1 d . . . . .
H57 H 0.758745 0.809628 0.480413 0.043 Uiso 1 1 calc R U . . .
C58 C 0.7298(3) 0.74947(12) 0.53040(9) 0.0299(6) Uani 1 1 d . . . . .
H58 H 0.644601 0.764133 0.533035 0.036 Uiso 1 1 calc R U . . .
C59 C 0.9920(16) 0.7925(7) 0.4624(5) 0.046(2) Uani 0.5 1 d . U P B 1
H59A H 1.079095 0.774600 0.462248 0.068 Uiso 0.5 1 calc R U P B 1
H59B H 0.943043 0.788553 0.432634 0.068 Uiso 0.5 1 calc R U P B 1
H59C H 0.999122 0.837370 0.470746 0.068 Uiso 0.5 1 calc R U P B 1
C59* C 0.9686(8) 0.8337(4) 0.4413(2) 0.0595(14) Uani 0.5 1 d D U P B 2
H59D H 0.884109 0.827261 0.421440 0.071 Uiso 0.25 1 d . U P E 2
H59E H 0.958150 0.869361 0.461490 0.071 Uiso 0.25 1 d . U P F 2
H59F H 1.024448 0.842669 0.417900 0.071 Uiso 0.25 1 d . U P G 2
H59G H 0.876559 0.828921 0.426559 0.071 Uiso 0.25 1 d . U P H 2
C60' C 0.9795(19) 0.8921(8) 0.4774(6) 0.071(3) Uani 0.25 1 d . U P B 2
H60A H 0.929234 0.881639 0.501581 0.107 Uiso 0.25 1 calc R U P B 2
H60B H 0.944996 0.931048 0.462588 0.107 Uiso 0.25 1 calc R U P B 2
H60C H 1.070738 0.898568 0.489421 0.107 Uiso 0.25 1 calc R U P B 2
C60* C 1.0845(14) 0.8449(8) 0.4132(5) 0.064(3) Uani 0.25 1 d D U P B 2
H60D H 1.165447 0.850349 0.433370 0.097 Uiso 0.25 1 calc R U P B 2
H60E H 1.067514 0.883090 0.394979 0.097 Uiso 0.25 1 calc R U P B 2
H60F H 1.092518 0.808212 0.393917 0.097 Uiso 0.25 1 calc R U P B 2
C62 C 0.6462(3) 0.79627(12) 0.62888(9) 0.0322(5) Uani 1 1 d D U . . .
C63 C 0.7766(9) 0.8139(5) 0.6260(4) 0.0349(9) Uani 0.5 1 d D U P A 1
H63 H 0.840905 0.781573 0.628339 0.042 Uiso 0.5 1 calc R U P A 1
C63* C 0.7653(10) 0.8214(5) 0.6210(4) 0.0352(9) Uani 0.5 1 d D U P A 2
H63* H 0.837550 0.793489 0.622312 0.042 Uiso 0.5 1 calc R U P A 2
C64 C 0.8153(8) 0.8764(4) 0.6200(3) 0.0391(9) Uani 0.5 1 d D U P A 1
H64 H 0.904016 0.886397 0.618761 0.047 Uiso 0.5 1 calc R U P A 1
C64* C 0.7845(8) 0.8852(4) 0.6111(3) 0.0385(9) Uani 0.5 1 d D U P A 2
H64* H 0.868188 0.899010 0.605777 0.046 Uiso 0.5 1 calc R U P A 2
C65 C 0.7212(7) 0.9237(3) 0.6158(3) 0.0438(8) Uani 0.5 1 d D U P A 1
C65* C 0.6820(7) 0.9293(4) 0.6090(3) 0.0434(8) Uani 0.5 1 d D U P A 2
C66 C 0.5933(8) 0.9094(5) 0.6190(4) 0.0411(9) Uani 0.5 1 d D U P A 1
H66 H 0.530001 0.942169 0.616862 0.049 Uiso 0.5 1 calc R U P A 1
C66* C 0.5616(8) 0.9058(5) 0.6158(4) 0.0415(9) Uani 0.5 1 d D U P A 2
H66* H 0.488796 0.933420 0.613632 0.050 Uiso 0.5 1 calc R U P A 2
C67 C 0.5563(13) 0.8461(5) 0.6254(9) 0.0376(9) Uani 0.5 1 d D U P A 1
H67 H 0.467589 0.836978 0.627351 0.045 Uiso 0.5 1 calc R U P A 1
C67* C 0.5463(14) 0.8413(5) 0.6257(9) 0.0373(9) Uani 0.5 1 d D U P A 2
H67* H 0.462378 0.827323 0.630701 0.045 Uiso 0.5 1 calc R U P A 2
C68 C 0.6769(8) 1.0328(3) 0.6034(3) 0.0681(14) Uani 0.5 1 d D U P A 1
H68A H 0.620231 1.037307 0.627061 0.082 Uiso 0.5 1 calc R U P A 1
H68B H 0.622760 1.024079 0.574720 0.082 Uiso 0.5 1 calc R U P A 1
C68* C 0.7043(8) 0.9949(3) 0.5982(2) 0.0475(13) Uani 0.5 1 d . U P A 2
H68C H 0.796223 1.000888 0.594897 0.071 Uiso 0.5 1 calc R U P A 2
H68D H 0.650737 1.005828 0.570205 0.071 Uiso 0.5 1 calc R U P A 2
H68E H 0.681102 1.022295 0.621990 0.071 Uiso 0.5 1 calc R U P A 2
C69 C 0.7647(9) 1.0930(4) 0.6004(3) 0.079(2) Uani 0.5 1 d D U P A 1
H69A H 0.812496 1.101923 0.629779 0.119 Uiso 0.5 1 calc R U P A 1
H69B H 0.710096 1.129445 0.590483 0.119 Uiso 0.5 1 calc R U P A 1
H69C H 0.826480 1.084997 0.579202 0.119 Uiso 0.5 1 calc R U P A 1
O2 O 0.4948(14) 0.8285(5) 0.4509(4) 0.132(2) Uani 0.55 1 d D U P I 1
O2* O 0.5226(18) 0.8440(6) 0.4413(4) 0.128(2) Uani 0.45 1 d D U P J 2
C70 C 0.4717(8) 0.7463(3) 0.4028(2) 0.126(2) Uani 1 1 d . U . . .
H70A H 0.431291 0.705230 0.394597 0.190 Uiso 0.55 1 calc R U P K 1
H70B H 0.446935 0.777010 0.378925 0.190 Uiso 0.55 1 calc R U P K 1
H70C H 0.566370 0.741548 0.407288 0.190 Uiso 0.55 1 calc R U P K 1
H70D H 0.466874 0.726357 0.373444 0.190 Uiso 0.45 1 calc R U P L 2
H70E H 0.534175 0.723278 0.423909 0.190 Uiso 0.45 1 calc R U P L 2
H70F H 0.385859 0.745132 0.412950 0.190 Uiso 0.45 1 calc R U P L 2
C71 C 0.4295(13) 0.7680(5) 0.4421(4) 0.125(2) Uani 0.55 1 d D U P I 1
H71A H 0.454190 0.737769 0.466705 0.150 Uiso 0.55 1 calc R U P I 1
H71B H 0.333984 0.773459 0.438158 0.150 Uiso 0.55 1 calc R U P I 1
C71* C 0.5116(18) 0.8091(7) 0.4000(4) 0.129(2) Uani 0.45 1 d D U P J 2
H71C H 0.449115 0.831434 0.377879 0.154 Uiso 0.45 1 calc R U P J 2
H71D H 0.597130 0.809625 0.388816 0.154 Uiso 0.45 1 calc R U P J 2
C72 C 0.4443(13) 0.8571(6) 0.4899(4) 0.139(3) Uani 0.55 1 d D U P I 1
H72A H 0.455681 0.828944 0.516257 0.167 Uiso 0.55 1 calc R U P I 1
H72B H 0.352270 0.870211 0.483311 0.167 Uiso 0.55 1 calc R U P I 1
C72* C 0.5855(16) 0.9037(6) 0.4385(5) 0.137(3) Uani 0.45 1 d D U P J 2
H72C H 0.523669 0.931411 0.419756 0.164 Uiso 0.45 1 calc R U P J 2
H72D H 0.659709 0.896470 0.421597 0.164 Uiso 0.45 1 calc R U P J 2
C73 C 0.5390(15) 0.9148(6) 0.4949(5) 0.150(4) Uani 0.55 1 d D U P I 1
H73A H 0.544807 0.933179 0.465522 0.224 Uiso 0.55 1 calc R U P I 1
H73B H 0.625288 0.900606 0.508117 0.224 Uiso 0.55 1 calc R U P I 1
H73C H 0.506463 0.946847 0.514051 0.224 Uiso 0.55 1 calc R U P I 1
C73* C 0.637(2) 0.9424(8) 0.4793(5) 0.150(4) Uani 0.45 1 d D U P J 2
H73D H 0.725876 0.956586 0.476579 0.225 Uiso 0.45 1 calc R U P J 2
H73E H 0.638133 0.916046 0.505911 0.225 Uiso 0.45 1 calc R U P J 2
H73F H 0.581399 0.979359 0.481559 0.225 Uiso 0.45 1 calc R U P J 2
O3 O 1.0557(17) 0.9465(5) 0.5108(3) 0.269(8) Uani 0.5 1 d G U P M -1
C74 C 1.241(2) 0.8873(9) 0.5397(5) 0.265(9) Uani 0.5 1 d G U P M -1
H74A H 1.279889 0.862737 0.565504 0.397 Uiso 0.5 1 calc R U P M -1
H74B H 1.231371 0.860207 0.513287 0.397 Uiso 0.5 1 calc R U P M -1
H74C H 1.297530 0.923329 0.535065 0.397 Uiso 0.5 1 calc R U P M -1
C75 C 1.112(2) 0.9111(7) 0.5479(3) 0.263(8) Uani 0.5 1 d G U P M -1
H75A H 1.054847 0.874862 0.552931 0.315 Uiso 0.5 1 calc R U P M -1
H75B H 1.121161 0.938131 0.574761 0.315 Uiso 0.5 1 calc R U P M -1
C76 C 0.9252(17) 0.9640(8) 0.5143(6) 0.278(8) Uani 0.5 1 d G U P M -1
H76A H 0.919226 0.982085 0.544092 0.334 Uiso 0.5 1 calc R U P M -1
H76B H 0.868420 0.926109 0.510378 0.334 Uiso 0.5 1 calc R U P M -1
C77 C 0.882(2) 1.0121(8) 0.4791(6) 0.294(9) Uani 0.5 1 d G U P M -1
H77A H 0.792300 1.024552 0.481160 0.442 Uiso 0.5 1 calc R U P M -1
H77B H 0.938571 1.049526 0.483341 0.442 Uiso 0.5 1 calc R U P M -1
H77C H 0.887924 0.993726 0.449733 0.442 Uiso 0.5 1 calc R U P M -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Fe2 2.7360(5) . ?
Fe1 N4 1.931(2) . ?
Fe1 N5 1.817(2) . ?
Fe1 N6 1.951(2) . ?
Fe1 C51 2.110(2) . ?
Fe1 C52 2.259(2) . ?
Fe1 C62 2.019(3) . ?
Fe2 P1 2.2329(7) . ?
Fe2 N1 1.938(2) . ?
Fe2 N2 1.8432(19) . ?
Fe2 N3 1.934(2) . ?
Fe2 C51 1.880(2) . ?
P1 C33 1.838(2) . ?
P1 C39 1.834(2) . ?
P1 C45 1.845(3) . ?
O1 C65 1.423(7) . ?
O1 C68 1.382(7) . ?
O1* C56 1.417(8) . ?
O1* C59* 1.413(8) . ?
N1 C1 1.327(3) . ?
N1 C20 1.477(3) . ?
N2 C2 1.368(3) . ?
N2 C6 1.367(3) . ?
N3 C7 1.325(3) . ?
N3 C8 1.479(3) . ?
N4 C10 1.472(3) . ?
N4 C11 1.329(3) . ?
N5 C12 1.374(3) . ?
N5 C16 1.367(3) . ?
N6 C17 1.325(3) . ?
N6 C18 1.474(3) . ?
C1 C2 1.442(3) . ?
C1 C21 1.503(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.399(4) . ?
C4 C5 1.398(4) . ?
C4 C22 1.538(4) . ?
C5 C6 1.394(3) . ?
C6 C7 1.444(3) . ?
C7 C26 1.509(3) . ?
C8 C9 1.527(3) . ?
C9 C10 1.528(4) . ?
C11 C12 1.433(3) . ?
C11 C27 1.508(4) . ?
C12 C13 1.389(4) . ?
C13 C14 1.397(4) . ?
C14 C15 1.398(4) . ?
C14 C28 1.538(9) . ?
C14 C28* 1.579(9) . ?
C15 C16 1.386(3) . ?
C16 C17 1.438(3) . ?
C17 C32 1.505(3) . ?
C18 C19 1.519(4) . ?
C19 C20 1.532(3) . ?
C22 C23 1.613(7) . ?
C22 C23* 1.32(2) . ?
C22 C24 1.542(7) . ?
C22 C24* 1.751(13) . ?
C22 C25 1.468(5) . ?
C22 C25* 1.511(17) . ?
C28 C29 1.551(7) . ?
C28 C30 1.526(7) . ?
C28 C31 1.528(9) . ?
C28* C29* 1.519(7) . ?
C28* C30* 1.534(7) . ?
C28* C31* 1.530(8) . ?
C33 C34 1.402(3) . ?
C33 C38 1.401(3) . ?
C34 C35 1.386(4) . ?
C35 C36 1.390(4) . ?
C36 C37 1.386(4) . ?
C37 C38 1.382(4) . ?
C39 C40 1.384(4) . ?
C39 C44 1.401(4) . ?
C40 C41 1.397(4) . ?
C41 C42 1.382(4) . ?
C42 C43 1.378(4) . ?
C43 C44 1.382(4) . ?
C45 C46 1.401(4) . ?
C45 C50 1.398(4) . ?
C46 C47 1.391(4) . ?
C47 C48 1.381(5) . ?
C48 C49 1.381(5) . ?
C49 C50 1.394(4) . ?
C51 C52 1.248(3) . ?
C52 C53 1.446(3) . ?
C53 C54 1.405(3) . ?
C53 C58 1.404(4) . ?
C54 C55 1.391(3) . ?
C55 C56 1.390(4) . ?
C56 C57 1.385(4) . ?
C56 C59 1.487(12) . ?
C57 C58 1.382(4) . ?
C59* C60' 1.64(2) . ?
C59* C60* 1.579(9) . ?
C62 C63 1.418(9) . ?
C62 C63* 1.394(11) . ?
C62 C67 1.400(9) . ?
C62 C67* 1.399(12) . ?
C63 C64 1.396(7) . ?
C63* C64* 1.397(7) . ?
C64 C65 1.391(7) . ?
C64* C65* 1.408(7) . ?
C65 C66 1.377(8) . ?
C65* C66* 1.384(8) . ?
C65* C68* 1.446(9) . ?
C66 C67 1.408(8) . ?
C66* C67* 1.406(8) . ?
C68 C69 1.570(8) . ?
O2 C71 1.454(9) . ?
O2 C72 1.484(9) . ?
O2* C71* 1.443(9) . ?
O2* C72* 1.427(9) . ?
C70 C71 1.398(13) . ?
C70 C71* 1.393(16) . ?
C72 C73 1.558(9) . ?
C72* C73* 1.521(9) . ?
O3 C75 1.4128 . ?
O3 C76 1.4212 . ?
C74 C75 1.4819 . ?
C76 C77 1.4996 . ?

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
N4 Fe1 Fe2 92.09(7) . . ?
N4 Fe1 N6 160.93(8) . . ?
N4 Fe1 C51 98.03(9) . . ?
N4 Fe1 C52 99.35(9) . . ?
N4 Fe1 C62 92.17(11) . . ?
N5 Fe1 Fe2 96.78(7) . . ?
N5 Fe1 N4 80.71(9) . . ?
N5 Fe1 N6 80.23(9) . . ?
N5 Fe1 C51 140.08(10) . . ?
N5 Fe1 C52 173.06(9) . . ?
N5 Fe1 C62 98.19(10) . . ?
N6 Fe1 Fe2 90.78(6) . . ?
N6 Fe1 C51 96.97(9) . . ?
N6 Fe1 C52 99.64(9) . . ?
N6 Fe1 C62 89.91(10) . . ?
C51 Fe1 Fe2 43.30(7) . . ?
C51 Fe1 C52 32.98(9) . . ?
C52 Fe1 Fe2 76.28(6) . . ?
C62 Fe1 Fe2 164.92(8) . . ?
C62 Fe1 C51 121.70(10) . . ?
C62 Fe1 C52 88.75(10) . . ?
P1 Fe2 Fe1 152.25(2) . . ?
N1 Fe2 Fe1 92.65(6) . . ?
N1 Fe2 P1 90.77(6) . . ?
N2 Fe2 Fe1 103.79(7) . . ?
N2 Fe2 P1 103.93(7) . . ?
N2 Fe2 N1 80.25(8) . . ?
N2 Fe2 N3 79.99(9) . . ?
N2 Fe2 C51 154.10(9) . . ?
N3 Fe2 Fe1 91.93(6) . . ?
N3 Fe2 P1 94.08(6) . . ?
N3 Fe2 N1 160.24(8) . . ?
C51 Fe2 Fe1 50.31(7) . . ?
C51 Fe2 P1 101.96(7) . . ?
C51 Fe2 N1 98.69(9) . . ?
C51 Fe2 N3 99.02(9) . . ?
C33 P1 Fe2 115.12(8) . . ?
C33 P1 C45 107.47(11) . . ?
C39 P1 Fe2 124.20(8) . . ?
C39 P1 C33 98.62(11) . . ?
C39 P1 C45 101.54(12) . . ?
C45 P1 Fe2 108.20(8) . . ?
C68 O1 C65 115.0(6) . . ?
C59* O1* C56 114.3(7) . . ?
C1 N1 Fe2 116.53(16) . . ?
C1 N1 C20 118.7(2) . . ?
C20 N1 Fe2 124.42(15) . . ?
C2 N2 Fe2 119.78(16) . . ?
C6 N2 Fe2 120.06(16) . . ?
C6 N2 C2 120.1(2) . . ?
C7 N3 Fe2 116.97(16) . . ?
C7 N3 C8 119.0(2) . . ?
C8 N3 Fe2 123.77(16) . . ?
C10 N4 Fe1 125.16(17) . . ?
C11 N4 Fe1 116.00(16) . . ?
C11 N4 C10 118.8(2) . . ?
C12 N5 Fe1 119.91(16) . . ?
C16 N5 Fe1 120.57(16) . . ?
C16 N5 C12 119.4(2) . . ?
C17 N6 Fe1 115.89(16) . . ?
C17 N6 C18 118.7(2) . . ?
C18 N6 Fe1 125.40(15) . . ?
N1 C1 C2 113.0(2) . . ?
N1 C1 C21 126.5(2) . . ?
C2 C1 C21 120.3(2) . . ?
N2 C2 C1 110.3(2) . . ?
N2 C2 C3 120.3(2) . . ?
C3 C2 C1 129.2(2) . . ?
C2 C3 C4 121.0(2) . . ?
C3 C4 C22 120.6(3) . . ?
C5 C4 C3 117.4(2) . . ?
C5 C4 C22 121.9(2) . . ?
C6 C5 C4 120.7(2) . . ?
N2 C6 C5 120.4(2) . . ?
N2 C6 C7 110.1(2) . . ?
C5 C6 C7 129.4(2) . . ?
N3 C7 C6 112.8(2) . . ?
N3 C7 C26 126.5(2) . . ?
C6 C7 C26 120.5(2) . . ?
N3 C8 C9 114.55(19) . . ?
C8 C9 C10 114.3(2) . . ?
N4 C10 C9 113.3(2) . . ?
N4 C11 C12 113.0(2) . . ?
N4 C11 C27 126.9(2) . . ?
C12 C11 C27 120.0(2) . . ?
N5 C12 C11 110.2(2) . . ?
N5 C12 C13 120.6(2) . . ?
C13 C12 C11 129.3(2) . . ?
C12 C13 C14 120.8(2) . . ?
C13 C14 C15 117.4(2) . . ?
C13 C14 C28 119.4(4) . . ?
C13 C14 C28* 120.8(3) . . ?
C15 C14 C28 121.3(3) . . ?
C15 C14 C28* 121.1(3) . . ?
C16 C15 C14 120.9(2) . . ?
N5 C16 C15 120.8(2) . . ?
N5 C16 C17 110.2(2) . . ?
C15 C16 C17 128.9(2) . . ?
N6 C17 C16 113.0(2) . . ?
N6 C17 C32 126.9(2) . . ?
C16 C17 C32 120.1(2) . . ?
N6 C18 C19 113.8(2) . . ?
C18 C19 C20 113.9(2) . . ?
N1 C20 C19 114.40(19) . . ?
C4 C22 C23 106.8(3) . . ?
C4 C22 C24 111.1(3) . . ?
C4 C22 C24* 103.2(5) . . ?
C23* C22 C4 119.2(9) . . ?
C23* C22 C24* 104.5(11) . . ?
C23* C22 C25* 119.4(12) . . ?
C24 C22 C23 102.6(5) . . ?
C25 C22 C4 114.7(3) . . ?
C25 C22 C23 106.5(4) . . ?
C25 C22 C24 114.0(4) . . ?
C25* C22 C4 108.2(6) . . ?
C25* C22 C24* 98.8(9) . . ?
C14 C28 C29 113.4(5) . . ?
C30 C28 C14 111.2(5) . . ?
C30 C28 C29 106.9(7) . . ?
C30 C28 C31 108.7(8) . . ?
C31 C28 C14 107.2(9) . . ?
C31 C28 C29 109.4(9) . . ?
C29* C28* C14 104.4(5) . . ?
C29* C28* C30* 108.3(7) . . ?
C29* C28* C31* 108.2(9) . . ?
C30* C28* C14 111.8(5) . . ?
C31* C28* C14 112.0(8) . . ?
C31* C28* C30* 111.7(8) . . ?
C34 C33 P1 120.87(18) . . ?
C38 C33 P1 121.15(18) . . ?
C38 C33 C34 117.4(2) . . ?
C35 C34 C33 121.2(2) . . ?
C34 C35 C36 120.4(2) . . ?
C37 C36 C35 119.0(2) . . ?
C38 C37 C36 120.7(2) . . ?
C37 C38 C33 121.2(2) . . ?
C40 C39 P1 120.31(19) . . ?
C40 C39 C44 119.2(2) . . ?
C44 C39 P1 120.19(19) . . ?
C39 C40 C41 119.7(2) . . ?
C42 C41 C40 120.2(3) . . ?
C43 C42 C41 120.5(3) . . ?
C42 C43 C44 119.5(3) . . ?
C43 C44 C39 120.8(3) . . ?
C46 C45 P1 121.1(2) . . ?
C50 C45 P1 119.9(2) . . ?
C50 C45 C46 117.7(2) . . ?
C47 C46 C45 120.6(3) . . ?
C48 C47 C46 120.9(3) . . ?
C49 C48 C47 119.3(3) . . ?
C48 C49 C50 120.2(3) . . ?
C49 C50 C45 121.2(3) . . ?
Fe2 C51 Fe1 86.39(9) . . ?
C52 C51 Fe1 80.09(15) . . ?
C52 C51 Fe2 166.5(2) . . ?
C51 C52 Fe1 66.93(14) . . ?
C51 C52 C53 157.9(2) . . ?
C53 C52 Fe1 134.93(17) . . ?
C54 C53 C52 120.6(2) . . ?
C58 C53 C52 122.5(2) . . ?
C58 C53 C54 116.9(2) . . ?
C55 C54 C53 121.1(2) . . ?
C56 C55 C54 120.7(3) . . ?
C55 C56 O1* 111.3(4) . . ?
C55 C56 C59 124.3(6) . . ?
C57 C56 O1* 129.8(4) . . ?
C57 C56 C55 118.9(2) . . ?
C57 C56 C59 116.7(6) . . ?
C58 C57 C56 120.6(3) . . ?
C57 C58 C53 121.8(3) . . ?
O1* C59* C60' 107.8(10) . . ?
O1* C59* C60* 101.8(8) . . ?
C60* C59* C60' 104.8(10) . . ?
C63 C62 Fe1 119.7(4) . . ?
C63* C62 Fe1 128.4(4) . . ?
C63* C62 C67* 113.3(7) . . ?
C67 C62 Fe1 124.1(6) . . ?
C67 C62 C63 115.5(7) . . ?
C67* C62 Fe1 118.2(6) . . ?
C64 C63 C62 123.3(8) . . ?
C62 C63* C64* 123.8(8) . . ?
C65 C64 C63 118.6(8) . . ?
C63* C64* C65* 121.1(8) . . ?
C64 C65 O1 114.8(6) . . ?
C66 C65 O1 124.2(7) . . ?
C66 C65 C64 120.6(7) . . ?
C64* C65* C68* 119.9(7) . . ?
C66* C65* C64* 116.6(7) . . ?
C66* C65* C68* 123.4(7) . . ?
C65 C66 C67 120.0(9) . . ?
C65* C66* C67* 120.5(10) . . ?
C62 C67 C66 122.0(11) . . ?
C62 C67* C66* 124.5(12) . . ?
O1 C68 C69 100.8(6) . . ?
C71 O2 C72 107.4(10) . . ?
C72* O2* C71* 112.5(12) . . ?
C70 C71 O2 104.7(10) . . ?
C70 C71* O2* 114.9(13) . . ?
O2 C72 C73 96.3(10) . . ?
O2* C72* C73* 122.7(15) . . ?
C75 O3 C76 112.1 . . ?
O3 C75 C74 109.6 . . ?
O3 C76 C77 108.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.305
_oxdiff_exptl_absorpt_empirical_full_min 0.717
####################################################################### 
# 
# 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_30015_Fe2CCPh+
_database_code_depnum_ccdc_archive 'CCDC 2375355'
loop_
_audit_author_name
_audit_author_address
'Alexandra Bacon'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2024-08-02 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;

#Crystallographer: Alexandra Bacon

_audit_creation_date             2023-12-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_formula_moiety         
'C76 H81 Fe2 N6 P2, C32 H12 B F24, 1.5(C4 H10 O)'
_chemical_formula_sum            'C114 H108 B F24 Fe2 N6 O1.50 P2'
_chemical_formula_weight         2226.51
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.09570(10)
_cell_length_b                   20.1889(2)
_cell_length_c                   21.1235(2)
_cell_angle_alpha                66.9760(10)
_cell_angle_beta                 76.1840(10)
_cell_angle_gamma                76.6860(10)
_cell_volume                     5308.95(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.2880
_cell_measurement_theta_min      2.6560
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.470
_exptl_absorpt_coefficient_mu    3.299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'bluish green'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       plate
_exptl_crystal_F_000             2298
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            81595
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_min         2.675
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-6000HE
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -34.00   0.50    7.00    --  -47.51 -44.00 -99.00  172
  2  ω    -53.00  25.00   0.50    7.00    --  -47.51  44.00  51.00  156
  3  ω    -25.00  47.00   0.50    7.00    --   47.51 -44.00 -99.00  144
  4  ω     34.00 120.00   0.50    7.00    --   47.51  44.00  51.00  172
  5  ω   -163.00 -76.00   0.50    7.00    --  -90.00 -44.00 -99.00  174
  6  ω    -53.00 -17.00   0.50    7.00    --  -90.00  44.00  51.00   72
  7  ω     98.00 178.00   0.50    7.00    --  112.88  44.00  51.00  160
  8  ω    -30.00  29.00   0.50    7.00    --  -47.51  19.00   0.00  118
  9  ω    -63.00 -21.00   0.50    7.00    --  -47.51  77.00 120.00   84
 10  ω    -25.00  29.00   0.50    7.00    --  -47.51  19.00  60.00  108
 11  ω    -15.00  12.00   0.50    7.00    --  -47.51  77.00 -60.00   54
 12  ω    -28.00  17.00   0.50    7.00    --   47.51 -19.00 120.00   90
 13  ω    -17.00  23.00   0.50    7.00    --   47.51 -19.00 150.00   80
 14  ω    -52.00 -17.00   0.50    7.00    --  -90.00  61.00-180.00   70
 15  ω   -101.00 -63.00   0.50    7.00    --  -90.00  80.00 115.61   76
 16  ω    -52.00 -17.00   0.50    7.00    --  -90.00  45.00-120.00   70
 17  ω   -107.00 -25.00   0.50    7.00    --  -90.00  77.00-150.00  164
 18  ω    -53.00 -20.00   0.50    7.00    --  -90.00  45.00  60.00   66
 19  ω    -49.00 -23.00   0.50    7.00    --  -90.00  45.00 150.00   52
 20  ω    -54.00 -18.00   0.50    7.00    --  -90.00  45.00 -60.00   72
 21  ω    -72.00 -34.00   0.50    7.00    --  -90.00  61.00 -90.00   76
 22  ω    -52.00 -18.00   0.50    7.00    --  -90.00  45.00 -30.00   68
 23  ω    102.00 178.00   0.50    7.00    --  112.88  45.00   0.00  152
 24  ω     48.00  74.00   0.50    7.00    --  112.88 -77.00-120.00   52
 25  ω     48.00  74.00   0.50    7.00    --  112.88 -77.00   0.00   52
 26  ω     39.00  64.00   0.50    7.00    --  112.88 -61.00 120.00   50
 27  ω    101.00 177.00   0.50    7.00    --  112.88  15.00 120.00  152
 28  ω    100.00 138.00   0.50    7.00    --  112.88 -80.00-166.01   76
 29  ω     39.00  79.00   0.50    7.00    --  112.88 -77.00  60.00   80
 30  ω     42.00  67.00   0.50    7.00    --  112.88 -61.00 150.00   50
 31  ω     39.00  71.00   0.50    7.00    --  112.88 -77.00 150.00   64
 32  ω     40.00  67.00   0.50    7.00    --  112.88 -61.00 -60.00   54
 33  ω     58.00 107.00   0.50    7.00    --  112.88 -78.00 -17.22   98
 34  ω     73.00  99.00   0.50    7.00    --  112.88 -77.00-150.00   52
 35  ω     39.00 106.00   0.50    7.00    --  112.88 -80.00  78.46  134
 36  ω     41.00  68.00   0.50    7.00    --  112.88 -61.00  90.00   54
 37  ω     39.00  90.00   0.50    7.00    --  112.88 -80.00-166.01  102
 38  ω     39.00  66.00   0.50    7.00    --  112.88 -61.00-150.00   54
 39  ω     77.00 138.00   0.50    7.00    --  112.88 -80.00 -73.97  122
 40  ω     40.00  67.00   0.50    7.00    --  112.88 -61.00-120.00   54
 41  ω     70.00  96.00   0.50    7.00    --  112.88 -80.00 -89.76   52
 42  ω     69.00 136.00   0.50    7.00    --  112.88 -80.00 170.69  134
 43  ω     95.00 121.00   0.50    7.00    --  112.88 -80.00  97.37   52
 44  ω    110.00 173.00   0.50    7.00    --  112.88  61.00 -30.00  126
 45  ω     75.00 110.00   0.50    7.00    --  112.88 -79.00  46.91   70
 46  ω     98.00 178.00   0.50    7.00    --  112.88  15.00 150.00  160
 47  ω     39.00  89.00   0.50    7.00    --  112.88 -77.00 -60.00  100
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0532523000
_diffrn_orient_matrix_UB_12      0.0512751000
_diffrn_orient_matrix_UB_13      0.0400212000
_diffrn_orient_matrix_UB_21      0.0947401000
_diffrn_orient_matrix_UB_22      0.0339025000
_diffrn_orient_matrix_UB_23      -0.0177724000
_diffrn_orient_matrix_UB_31      -0.0340606000
_diffrn_orient_matrix_UB_32      0.0571058000
_diffrn_orient_matrix_UB_33      -0.0673804000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18405
_reflns_number_total             21228
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1562
_refine_ls_number_reflns         21228
_refine_ls_number_restraints     357
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0426
_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)+(0.0616P)²+3.1039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1189
_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
 F1*-C84 = F1-C84 = F3*-C84 = F3-C84 = F2*-C84 = F2-C84
 1.35 with sigma of 0.01
 F11*-C92 = F11-C92 = F12*-C92 = F12-C92 = F10-C92 = F10*-C92
 1.35 with sigma of 0.01
 F17-C100 = F17*-C100 = F18*-C100
 1.35 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O1 \\sim C109 \\sim C110 \\sim C111 \\sim C112: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
F23* \\sim F23 \\sim F22* \\sim F22 \\sim F24* \\sim F24: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
O2 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim O3 \\sim C117 \\sim C118
\\sim C119 \\sim C120: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F4 \\sim F6* \\sim F5 \\sim F5* \\sim F6 \\sim F4*: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
F16 \\sim F17* \\sim F17 \\sim F18* \\sim F18: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
F11 \\sim F12* \\sim F12 \\sim F10* \\sim F10 \\sim F11*: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
F1 \\sim F3* \\sim F3 \\sim F2* \\sim F2 \\sim F1*: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
F14 \\sim F14* \\sim F15 \\sim F15* \\sim F13: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(F22*)=Sof(F23*)=Sof(F24*)=1-FVAR(1)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(1)
 Sof(F4*)=Sof(F5*)=Sof(F6*)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Sof(F17*)=Sof(F18*)=1-FVAR(3)
 Sof(F17)=Sof(F18)=FVAR(3)
 Sof(F10*)=Sof(F11*)=Sof(F12*)=1-FVAR(4)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(4)
 Sof(F1*)=Sof(F2*)=Sof(F3*)=1-FVAR(5)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(5)
 Sof(F14*)=Sof(F15*)=1-FVAR(6)
 Sof(F14)=Sof(F15)=FVAR(6)
 Fixed Sof: O1(0.5) C109(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C110(0.5)
 H11A(0.5) H11B(0.5) C111(0.5) H11C(0.5) H11D(0.5) C112(0.5) H11E(0.5)
 H11F(0.5) H11G(0.5) O2(0.5) C113(0.5) H11H(0.5) H11I(0.5) H11J(0.5) C114(0.5)
 H11K(0.5) H11L(0.5) C115(0.5) H11M(0.5) H11N(0.5) C116(0.5) H11O(0.5)
 H11P(0.5) H11Q(0.5) O3(0.5) C117(0.5) H11R(0.5) H11S(0.5) H11T(0.5) C118(0.5)
 H11U(0.5) H11V(0.5) C119(0.5) H11W(0.5) H11X(0.5) C120(0.5) H12A(0.5)
 H12B(0.5) H12C(0.5)
5.a Free rotating group:
 O1(C109,C110,C111,C112), O2(C113,C114,C115,C116), O3(C117,C118,C119,C120)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32A,H32B), C110(H11A,H11B), C111(H11C,H11D), C114(H11K,H11L),
 C115(H11M,H11N), C118(H11U,H11V), C119(H11W,H11X)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C20(H20), C26(H26), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67),
  C68(H68), C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75),
 C76(H76), C78(H78), C80(H80), C82(H82), C86(H86), C88(H88), C90(H90), C94(H94),
  C96(H96), C98(H98), C102(H102), C104(H104), C106(H106)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,
 H13B,H13C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C109(H10A,H10B,H10C), C112(H11E,H11F,
 H11G), C113(H11H,H11I,H11J), C116(H11O,H11P,H11Q), C117(H11R,H11S,H11T),
 C120(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
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 0.53537(2) 0.35575(2) 0.24050(2) 0.02171(8) Uani 1 1 d . . . . .
Fe2 Fe 0.36514(2) 0.33176(2) 0.21465(2) 0.02065(7) Uani 1 1 d . . . . .
P1 P 0.21989(3) 0.37545(3) 0.17500(2) 0.02159(10) Uani 1 1 d . . . . .
P2 P 0.66982(3) 0.38762(3) 0.25980(3) 0.02348(10) Uani 1 1 d . . . . .
N1 N 0.47277(11) 0.33751(9) 0.33832(9) 0.0253(3) Uani 1 1 d . . . . .
N2 N 0.57325(11) 0.25656(9) 0.27799(8) 0.0232(3) Uani 1 1 d . . . . .
N3 N 0.60858(11) 0.33647(9) 0.15623(8) 0.0239(3) Uani 1 1 d . . . . .
N4 N 0.42992(11) 0.31577(9) 0.12835(8) 0.0238(3) Uani 1 1 d . . . . .
N5 N 0.36950(11) 0.23219(9) 0.24374(8) 0.0235(3) Uani 1 1 d . . . . .
N6 N 0.30011(11) 0.31156(9) 0.31107(8) 0.0240(3) Uani 1 1 d . . . . .
C1 C 0.47071(15) 0.24477(13) 0.46032(10) 0.0313(5) Uani 1 1 d . . . . .
H1A H 0.418339 0.214358 0.477315 0.047 Uiso 1 1 calc R U . . .
H1B H 0.448833 0.286846 0.475322 0.047 Uiso 1 1 calc R U . . .
H1C H 0.530437 0.216187 0.479384 0.047 Uiso 1 1 calc R U . . .
C2 C 0.49299(13) 0.27075(11) 0.38189(10) 0.0250(4) Uani 1 1 d . . . . .
C3 C 0.54724(14) 0.22053(11) 0.34781(10) 0.0248(4) Uani 1 1 d . . . . .
C4 C 0.57599(14) 0.14609(12) 0.37724(11) 0.0280(4) Uani 1 1 d . . . . .
H4 H 0.555339 0.121591 0.425618 0.034 Uiso 1 1 calc R U . . .
C5 C 0.63501(14) 0.10658(12) 0.33663(11) 0.0289(4) Uani 1 1 d . . . . .
C6 C 0.66716(17) 0.02461(12) 0.37130(13) 0.0357(5) Uani 1 1 d . . . . .
C7 C 0.7294(2) 0.01193(14) 0.42673(15) 0.0476(6) Uani 1 1 d . . . . .
H7A H 0.749016 -0.040483 0.449855 0.071 Uiso 1 1 calc R U . . .
H7B H 0.690259 0.032924 0.461339 0.071 Uiso 1 1 calc R U . . .
H7C H 0.788597 0.035271 0.404361 0.071 Uiso 1 1 calc R U . . .
C8 C 0.7277(2) -0.01060(13) 0.31918(15) 0.0469(6) Uani 1 1 d . . . . .
H8A H 0.787753 0.011612 0.296558 0.070 Uiso 1 1 calc R U . . .
H8B H 0.688304 -0.003113 0.283802 0.070 Uiso 1 1 calc R U . . .
H8C H 0.745856 -0.062924 0.343701 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5743(2) -0.01179(14) 0.40696(16) 0.0486(6) Uani 1 1 d . . . . .
H9A H 0.531342 -0.000250 0.372590 0.073 Uiso 1 1 calc R U . . .
H9B H 0.538625 0.006346 0.444300 0.073 Uiso 1 1 calc R U . . .
H9C H 0.593626 -0.064676 0.426747 0.073 Uiso 1 1 calc R U . . .
C10 C 0.66379(14) 0.14530(12) 0.26553(11) 0.0290(4) Uani 1 1 d . . . . .
H10 H 0.704875 0.120353 0.236506 0.035 Uiso 1 1 calc R U . . .
C11 C 0.63269(14) 0.21993(11) 0.23714(10) 0.0251(4) Uani 1 1 d . . . . .
C12 C 0.65469(14) 0.26979(11) 0.16594(10) 0.0252(4) Uani 1 1 d . . . . .
C13 C 0.72704(16) 0.24386(13) 0.11244(11) 0.0327(5) Uani 1 1 d . . . . .
H13A H 0.781392 0.209106 0.134296 0.049 Uiso 1 1 calc R U . . .
H13B H 0.753396 0.285532 0.074623 0.049 Uiso 1 1 calc R U . . .
H13C H 0.693521 0.220029 0.093493 0.049 Uiso 1 1 calc R U . . .
C14 C 0.61660(14) 0.39151(11) 0.08491(10) 0.0270(4) Uani 1 1 d . . . . .
H14A H 0.687417 0.392458 0.064408 0.032 Uiso 1 1 calc R U . . .
H14B H 0.587806 0.440080 0.087686 0.032 Uiso 1 1 calc R U . . .
C15 C 0.56482(14) 0.37754(12) 0.03659(10) 0.0278(4) Uani 1 1 d . . . . .
H15A H 0.597250 0.330671 0.031042 0.033 Uiso 1 1 calc R U . . .
H15B H 0.574077 0.416351 -0.009933 0.033 Uiso 1 1 calc R U . . .
C16 C 0.45406(14) 0.37493(12) 0.06164(10) 0.0262(4) Uani 1 1 d . . . . .
H16A H 0.421416 0.422011 0.066635 0.031 Uiso 1 1 calc R U . . .
H16B H 0.426332 0.369325 0.025471 0.031 Uiso 1 1 calc R U . . .
C17 C 0.48146(16) 0.22334(13) 0.06887(12) 0.0336(5) Uani 1 1 d . . . . .
H17A H 0.541609 0.187669 0.077413 0.050 Uiso 1 1 calc R U . . .
H17B H 0.496536 0.265150 0.026453 0.050 Uiso 1 1 calc R U . . .
H17C H 0.431128 0.200800 0.063013 0.050 Uiso 1 1 calc R U . . .
C18 C 0.44334(14) 0.24847(11) 0.12968(10) 0.0260(4) Uani 1 1 d . . . . .
C19 C 0.40980(14) 0.19707(11) 0.19756(10) 0.0252(4) Uani 1 1 d . . . . .
C20 C 0.40827(15) 0.12320(12) 0.21719(12) 0.0306(4) Uani 1 1 d . . . . .
H20 H 0.436150 0.099592 0.184426 0.037 Uiso 1 1 calc R U . . .
C21 C 0.36594(15) 0.08294(12) 0.28498(12) 0.0312(4) Uani 1 1 d . . . . .
C22 C 0.35322(17) 0.00382(12) 0.30240(14) 0.0382(5) Uani 1 1 d . . . . .
C23 C 0.2704(2) 0.00600(15) 0.26538(18) 0.0558(8) Uani 1 1 d . . . . .
H23A H 0.209215 0.033463 0.281867 0.084 Uiso 1 1 calc R U . . .
H23B H 0.260020 -0.043792 0.275754 0.084 Uiso 1 1 calc R U . . .
H23C H 0.289251 0.029724 0.214910 0.084 Uiso 1 1 calc R U . . .
C24 C 0.44868(19) -0.03950(13) 0.27579(15) 0.0449(6) Uani 1 1 d . . . . .
H24A H 0.464513 -0.017481 0.224894 0.067 Uiso 1 1 calc R U . . .
H24B H 0.439092 -0.090027 0.288839 0.067 Uiso 1 1 calc R U . . .
H24C H 0.503155 -0.038564 0.296696 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3240(2) -0.03586(14) 0.38092(16) 0.0520(7) Uani 1 1 d . . . . .
H25A H 0.374782 -0.035570 0.405402 0.078 Uiso 1 1 calc R U . . .
H25B H 0.318166 -0.086271 0.389746 0.078 Uiso 1 1 calc R U . . .
H25C H 0.260466 -0.011103 0.397810 0.078 Uiso 1 1 calc R U . . .
C26 C 0.32970(15) 0.11969(11) 0.33192(11) 0.0294(4) Uani 1 1 d . . . . .
H26 H 0.303384 0.093590 0.378807 0.035 Uiso 1 1 calc R U . . .
C27 C 0.33158(14) 0.19400(11) 0.31102(10) 0.0261(4) Uani 1 1 d . . . . .
C28 C 0.29042(14) 0.24285(12) 0.34894(10) 0.0270(4) Uani 1 1 d . . . . .
C29 C 0.23525(16) 0.21522(13) 0.42215(11) 0.0331(5) Uani 1 1 d . . . . .
H29A H 0.194890 0.179862 0.425933 0.050 Uiso 1 1 calc R U . . .
H29B H 0.192345 0.256090 0.433549 0.050 Uiso 1 1 calc R U . . .
H29C H 0.282521 0.191705 0.454716 0.050 Uiso 1 1 calc R U . . .
C30 C 0.25155(14) 0.36930(12) 0.33971(11) 0.0273(4) Uani 1 1 d . . . . .
H30A H 0.182863 0.360843 0.361480 0.033 Uiso 1 1 calc R U . . .
H30B H 0.248085 0.416708 0.300597 0.033 Uiso 1 1 calc R U . . .
C31 C 0.30214(15) 0.37461(13) 0.39356(11) 0.0303(4) Uani 1 1 d . . . . .
H31A H 0.304216 0.327749 0.433385 0.036 Uiso 1 1 calc R U . . .
H31B H 0.261956 0.412793 0.411343 0.036 Uiso 1 1 calc R U . . .
C32 C 0.40718(15) 0.39231(12) 0.36507(11) 0.0281(4) Uani 1 1 d . . . . .
H32A H 0.405014 0.440517 0.327027 0.034 Uiso 1 1 calc R U . . .
H32B H 0.434767 0.395357 0.402600 0.034 Uiso 1 1 calc R U . . .
C33 C 0.41021(13) 0.41847(11) 0.19861(10) 0.0250(4) Uani 1 1 d . . . . .
C34 C 0.45675(14) 0.46699(11) 0.19148(10) 0.0259(4) Uani 1 1 d . . . . .
C35 C 0.45804(15) 0.54413(11) 0.17270(10) 0.0266(4) Uani 1 1 d . . . . .
C36 C 0.37381(16) 0.58739(13) 0.19543(12) 0.0349(5) Uani 1 1 d . . . . .
H36 H 0.318135 0.565385 0.224032 0.042 Uiso 1 1 calc R U . . .
C37 C 0.37099(18) 0.66148(14) 0.17668(14) 0.0426(6) Uani 1 1 d . . . . .
H37 H 0.313209 0.689838 0.192171 0.051 Uiso 1 1 calc R U . . .
C38 C 0.45144(19) 0.69475(13) 0.13560(13) 0.0402(5) Uani 1 1 d . . . . .
H38 H 0.449148 0.745684 0.122734 0.048 Uiso 1 1 calc R U . . .
C39 C 0.53534(17) 0.65280(12) 0.11351(12) 0.0345(5) Uani 1 1 d . . . . .
H39 H 0.591273 0.675025 0.085805 0.041 Uiso 1 1 calc R U . . .
C40 C 0.53833(15) 0.57899(12) 0.13141(11) 0.0291(4) Uani 1 1 d . . . . .
H40 H 0.596289 0.551243 0.115308 0.035 Uiso 1 1 calc R U . . .
C41 C 0.17605(14) 0.47278(11) 0.13340(10) 0.0253(4) Uani 1 1 d . . . . .
C42 C 0.23460(15) 0.52555(11) 0.11816(10) 0.0275(4) Uani 1 1 d . . . . .
H42 H 0.299873 0.511301 0.128551 0.033 Uiso 1 1 calc R U . . .
C43 C 0.19850(17) 0.59927(12) 0.08775(11) 0.0332(5) Uani 1 1 d . . . . .
H43 H 0.239336 0.634892 0.077245 0.040 Uiso 1 1 calc R U . . .
C44 C 0.10317(18) 0.62061(12) 0.07285(12) 0.0364(5) Uani 1 1 d . . . . .
H44 H 0.078321 0.670838 0.052636 0.044 Uiso 1 1 calc R U . . .
C45 C 0.04422(17) 0.56852(13) 0.08748(12) 0.0351(5) Uani 1 1 d . . . . .
H45 H -0.021233 0.583188 0.077432 0.042 Uiso 1 1 calc R U . . .
C46 C 0.08000(15) 0.49530(12) 0.11664(11) 0.0293(4) Uani 1 1 d . . . . .
H46 H 0.039555 0.459938 0.125418 0.035 Uiso 1 1 calc R U . . .
C47 C 0.21185(14) 0.34085(12) 0.10767(11) 0.0260(4) Uani 1 1 d . . . . .
C48 C 0.21868(14) 0.38760(12) 0.03774(11) 0.0284(4) Uani 1 1 d . . . . .
H48 H 0.225025 0.437077 0.025767 0.034 Uiso 1 1 calc R U . . .
C49 C 0.21628(15) 0.36235(14) -0.01429(12) 0.0343(5) Uani 1 1 d . . . . .
H49 H 0.220512 0.394826 -0.061386 0.041 Uiso 1 1 calc R U . . .
C50 C 0.20781(17) 0.29061(15) 0.00180(13) 0.0396(5) Uani 1 1 d . . . . .
H50 H 0.204971 0.273821 -0.033812 0.048 Uiso 1 1 calc R U . . .
C51 C 0.20350(17) 0.24337(14) 0.07031(13) 0.0387(5) Uani 1 1 d . . . . .
H51 H 0.198006 0.193836 0.081684 0.046 Uiso 1 1 calc R U . . .
C52 C 0.20715(15) 0.26774(12) 0.12271(12) 0.0310(4) Uani 1 1 d . . . . .
H52 H 0.206425 0.234283 0.169268 0.037 Uiso 1 1 calc R U . . .
C53 C 0.11413(14) 0.34770(11) 0.24502(10) 0.0249(4) Uani 1 1 d . . . . .
C54 C 0.10572(15) 0.27410(12) 0.28060(11) 0.0281(4) Uani 1 1 d . . . . .
H54 H 0.151506 0.238226 0.265896 0.034 Uiso 1 1 calc R U . . .
C55 C 0.03107(16) 0.25291(13) 0.33725(11) 0.0326(5) Uani 1 1 d . . . . .
H55 H 0.025758 0.202702 0.360527 0.039 Uiso 1 1 calc R U . . .
C56 C -0.03548(15) 0.30396(13) 0.36009(11) 0.0337(5) Uani 1 1 d . . . . .
H56 H -0.086899 0.289161 0.398519 0.040 Uiso 1 1 calc R U . . .
C57 C -0.02663(15) 0.37676(13) 0.32659(11) 0.0331(5) Uani 1 1 d . . . . .
H57 H -0.071670 0.412148 0.342452 0.040 Uiso 1 1 calc R U . . .
C58 C 0.04776(15) 0.39864(12) 0.26978(11) 0.0287(4) Uani 1 1 d . . . . .
H58 H 0.053513 0.448860 0.247524 0.034 Uiso 1 1 calc R U . . .
C59 C 0.70192(14) 0.32757(11) 0.34622(10) 0.0261(4) Uani 1 1 d . . . . .
C60 C 0.73223(14) 0.25272(11) 0.36146(10) 0.0258(4) Uani 1 1 d . . . . .
H60 H 0.739776 0.232852 0.326216 0.031 Uiso 1 1 calc R U . . .
C61 C 0.75148(14) 0.20698(12) 0.42775(11) 0.0292(4) Uani 1 1 d . . . . .
H61 H 0.773848 0.156484 0.436964 0.035 Uiso 1 1 calc R U . . .
C62 C 0.73822(15) 0.23464(13) 0.48017(11) 0.0322(5) Uani 1 1 d . . . . .
H62 H 0.751208 0.203322 0.525361 0.039 Uiso 1 1 calc R U . . .
C63 C 0.70590(17) 0.30828(13) 0.46639(12) 0.0358(5) Uani 1 1 d . . . . .
H63 H 0.695530 0.327391 0.502494 0.043 Uiso 1 1 calc R U . . .
C64 C 0.68856(16) 0.35438(13) 0.40003(11) 0.0322(5) Uani 1 1 d . . . . .
H64 H 0.667283 0.404933 0.391091 0.039 Uiso 1 1 calc R U . . .
C65 C 0.67377(16) 0.47690(11) 0.26274(12) 0.0314(5) Uani 1 1 d . . . . .
C66 C 0.58823(18) 0.51564(13) 0.28720(12) 0.0362(5) Uani 1 1 d . . . . .
H66 H 0.527470 0.497424 0.298980 0.043 Uiso 1 1 calc R U . . .
C67 C 0.5897(2) 0.58047(15) 0.29482(16) 0.0508(7) Uani 1 1 d . . . . .
H67 H 0.530506 0.606123 0.312240 0.061 Uiso 1 1 calc R U . . .
C68 C 0.6781(2) 0.60774(17) 0.2768(2) 0.0683(10) Uani 1 1 d . . . . .
H68 H 0.679496 0.652555 0.281222 0.082 Uiso 1 1 calc R U . . .
C69 C 0.7638(2) 0.56954(17) 0.2526(2) 0.0694(10) Uani 1 1 d . . . . .
H69 H 0.824120 0.588399 0.240285 0.083 Uiso 1 1 calc R U . . .
C70 C 0.76312(19) 0.50400(14) 0.24598(16) 0.0472(6) Uani 1 1 d . . . . .
H70 H 0.822874 0.477616 0.230188 0.057 Uiso 1 1 calc R U . . .
C71 C 0.78365(14) 0.37762(11) 0.19781(10) 0.0248(4) Uani 1 1 d . . . . .
C72 C 0.86197(15) 0.32068(11) 0.21210(11) 0.0280(4) Uani 1 1 d . . . . .
H72 H 0.860098 0.284550 0.257514 0.034 Uiso 1 1 calc R U . . .
C73 C 0.94286(15) 0.31611(12) 0.16067(11) 0.0312(4) Uani 1 1 d . . . . .
H73 H 0.995255 0.276449 0.171084 0.037 Uiso 1 1 calc R U . . .
C74 C 0.94805(15) 0.36848(12) 0.09461(11) 0.0315(5) Uani 1 1 d . . . . .
H74 H 1.003112 0.364644 0.059427 0.038 Uiso 1 1 calc R U . . .
C75 C 0.87232(16) 0.42650(13) 0.08025(12) 0.0370(5) Uani 1 1 d . . . . .
H75 H 0.876207 0.463672 0.035370 0.044 Uiso 1 1 calc R U . . .
C76 C 0.79084(15) 0.43073(12) 0.13090(12) 0.0328(5) Uani 1 1 d . . . . .
H76 H 0.738695 0.470516 0.120017 0.039 Uiso 1 1 calc R U . . .
F1 F 1.1486(4) -0.4246(3) 0.2954(5) 0.102(2) Uani 0.449(7) 1 d D U P A 1
F2 F 1.0339(8) -0.4752(4) 0.3604(4) 0.084(2) Uani 0.449(7) 1 d D U P A 1
F3 F 1.0307(6) -0.4245(3) 0.2471(3) 0.097(2) Uani 0.449(7) 1 d D U P A 1
F4 F 0.68907(17) -0.23271(18) 0.33649(13) 0.0924(9) Uani 0.931(4) 1 d . U P B 1
F5 F 0.73743(16) -0.22582(14) 0.42115(13) 0.0760(8) Uani 0.931(4) 1 d . U P B 1
F6 F 0.72152(18) -0.32853(13) 0.42282(16) 0.0789(8) Uani 0.931(4) 1 d . U P B 1
F7 F 1.36509(14) -0.22167(9) 0.36423(8) 0.0621(5) Uani 1 1 d . . . . .
F8 F 1.48097(12) -0.25240(9) 0.29033(9) 0.0593(4) Uani 1 1 d . . . . .
F9 F 1.35985(13) -0.31282(8) 0.33810(10) 0.0631(5) Uani 1 1 d . . . . .
F10 F 1.4278(15) -0.0148(11) 0.0929(9) 0.097(4) Uani 0.56(4) 1 d D U P C 1
F11 F 1.3115(9) 0.0038(5) 0.0409(4) 0.072(2) Uani 0.56(4) 1 d D U P C 1
F12 F 1.4246(9) -0.0897(7) 0.0388(5) 0.092(3) Uani 0.56(4) 1 d D U P C 1
F13 F 0.95908(19) -0.19326(13) 0.00546(12) 0.0901(7) Uani 1 1 d . U . . .
F14 F 1.1042(8) -0.1870(5) 0.0017(5) 0.0619(19) Uani 0.52(2) 1 d . U P D 1
F15 F 1.0313(16) -0.0935(5) -0.0681(4) 0.101(4) Uani 0.52(2) 1 d . U P D 1
F16 F 0.7530(2) 0.06154(12) 0.13888(12) 0.1057(10) Uani 1 1 d . U . . .
F17 F 0.6794(4) -0.0095(4) 0.1155(5) 0.0937(19) Uani 0.70(2) 1 d D U P E 1
F18 F 0.7613(7) 0.0706(3) 0.0340(3) 0.0730(18) Uani 0.70(2) 1 d . U P E 1
F19 F 0.92621(11) -0.07570(9) 0.50294(7) 0.0508(4) Uani 1 1 d . . . . .
F20 F 1.08247(11) -0.08267(9) 0.48299(8) 0.0522(4) Uani 1 1 d . . . . .
F21 F 1.01745(14) -0.17252(8) 0.49257(7) 0.0559(4) Uani 1 1 d . . . . .
F22 F 0.9369(2) 0.13801(10) 0.19604(14) 0.0656(9) Uani 0.817(5) 1 d . U P F 1
F23 F 0.9263(2) 0.15036(10) 0.29181(12) 0.0605(7) Uani 0.817(5) 1 d . U P F 1
F24 F 1.06619(17) 0.14281(13) 0.2293(2) 0.0799(12) Uani 0.817(5) 1 d . U P F 1
C77 C 1.00182(19) -0.21539(13) 0.27678(12) 0.0379(5) Uani 1 1 d . . . . .
C78 C 0.9043(2) -0.21301(14) 0.31276(12) 0.0400(5) Uani 1 1 d . . . . .
H78 H 0.868871 -0.167576 0.314772 0.048 Uiso 1 1 calc R U . . .
C79 C 0.8575(2) -0.27393(14) 0.34546(13) 0.0439(6) Uani 1 1 d . . . . .
C80 C 0.9063(2) -0.34113(15) 0.34359(14) 0.0511(7) Uani 1 1 d . . . . .
H80 H 0.874569 -0.383133 0.365759 0.061 Uiso 1 1 calc R U . . .
C81 C 1.0029(2) -0.34546(14) 0.30840(14) 0.0498(7) Uani 1 1 d . . . . .
C82 C 1.0492(2) -0.28363(13) 0.27568(12) 0.0419(6) Uani 1 1 d . . . . .
H82 H 1.115331 -0.288248 0.251861 0.050 Uiso 1 1 calc R U . . .
C83 C 0.7530(2) -0.26561(17) 0.38124(16) 0.0543(7) Uani 1 1 d . . . . .
C84 C 1.0556(3) -0.41632(16) 0.30451(17) 0.0662(9) Uani 1 1 d D . . . .
C85 C 1.1665(2) -0.14822(13) 0.21429(12) 0.0393(5) Uani 1 1 d . . . . .
C86 C 1.22510(19) -0.19559(12) 0.26380(12) 0.0381(5) Uani 1 1 d . . . . .
H86 H 1.194574 -0.228662 0.305707 0.046 Uiso 1 1 calc R U . . .
C87 C 1.32646(19) -0.19609(13) 0.25396(13) 0.0403(5) Uani 1 1 d . . . . .
C88 C 1.3737(2) -0.14861(15) 0.19378(14) 0.0478(6) Uani 1 1 d . . . . .
H88 H 1.442862 -0.148647 0.186902 0.057 Uiso 1 1 calc R U . . .
C89 C 1.3178(2) -0.10120(16) 0.14404(13) 0.0530(7) Uani 1 1 d . . . . .
C90 C 1.2168(2) -0.10122(15) 0.15391(13) 0.0480(6) Uani 1 1 d . . . . .
H90 H 1.180536 -0.068175 0.118439 0.058 Uiso 1 1 calc R U . . .
C91 C 1.3828(2) -0.24568(14) 0.31077(14) 0.0451(6) Uani 1 1 d . . . . .
C92 C 1.3696(3) -0.0500(2) 0.07949(17) 0.0822(12) Uani 1 1 d D . . . .
C93 C 0.9918(2) -0.10490(13) 0.16353(12) 0.0424(6) Uani 1 1 d . . . . .
C94 C 1.0259(2) -0.13044(14) 0.10780(12) 0.0474(6) Uani 1 1 d . . . . .
H94 H 1.085820 -0.163662 0.107969 0.057 Uiso 1 1 calc R U . . .
C95 C 0.9750(3) -0.10890(16) 0.05253(14) 0.0571(8) Uani 1 1 d . . . . .
C96 C 0.8891(3) -0.05929(17) 0.04918(15) 0.0663(9) Uani 1 1 d . . . . .
H96 H 0.854790 -0.043885 0.010956 0.080 Uiso 1 1 calc R U . . .
C97 C 0.8541(3) -0.03263(16) 0.10287(16) 0.0600(8) Uani 1 1 d . . . . .
C98 C 0.9043(2) -0.05604(14) 0.15903(13) 0.0482(6) Uani 1 1 d . . . . .
H98 H 0.877492 -0.037781 0.195830 0.058 Uiso 1 1 calc R U . . .
C99 C 1.0091(4) -0.1415(2) -0.00305(16) 0.0697(10) Uani 1 1 d . . . . .
C100 C 0.7610(4) 0.0207(2) 0.1006(2) 0.0824(13) Uani 1 1 d D . . . .
C101 C 1.02031(17) -0.08603(12) 0.27881(11) 0.0331(5) Uani 1 1 d . . . . .
C102 C 1.01083(17) -0.01028(12) 0.24757(11) 0.0328(5) Uani 1 1 d . . . . .
H102 H 1.013971 0.011272 0.198430 0.039 Uiso 1 1 calc R U . . .
C103 C 0.99702(15) 0.03459(12) 0.28568(11) 0.0296(4) Uani 1 1 d . . . . .
C104 C 0.99617(15) 0.00593(12) 0.35704(11) 0.0297(4) Uani 1 1 d . . . . .
H104 H 0.988102 0.036705 0.382963 0.036 Uiso 1 1 calc R U . . .
C105 C 1.00753(15) -0.06939(12) 0.38940(11) 0.0291(4) Uani 1 1 d . . . . .
C106 C 1.01799(16) -0.11395(12) 0.35127(11) 0.0311(4) Uani 1 1 d . . . . .
H106 H 1.023766 -0.165159 0.375070 0.037 Uiso 1 1 calc R U . . .
C107 C 0.98341(17) 0.11532(12) 0.24946(12) 0.0350(5) Uani 1 1 d . . . . .
C108 C 1.00814(16) -0.10038(12) 0.46611(11) 0.0323(5) Uani 1 1 d . . . . .
B1 B 1.0460(2) -0.13910(15) 0.23266(13) 0.0379(6) Uani 1 1 d . . . . .
F1* F 1.1392(5) -0.4378(3) 0.3398(4) 0.1088(19) Uani 0.551(7) 1 d D U P A 2
F2* F 1.0054(6) -0.4690(4) 0.3344(5) 0.105(2) Uani 0.551(7) 1 d D U P A 2
F3* F 1.1089(5) -0.4179(2) 0.2462(2) 0.0931(18) Uani 0.551(7) 1 d D U P A 2
F4* F 0.708(2) -0.3081(19) 0.3763(19) 0.066(6) Uani 0.069(4) 1 d . U P B 2
F5* F 0.764(3) -0.299(2) 0.4532(18) 0.097(8) Uani 0.069(4) 1 d . U P B 2
F6* F 0.714(2) -0.200(2) 0.367(2) 0.086(8) Uani 0.069(4) 1 d . U P B 2
F10* F 1.4459(18) -0.0314(16) 0.0943(12) 0.113(6) Uani 0.44(4) 1 d D U P C 2
F11* F 1.3038(12) 0.0110(8) 0.0539(13) 0.136(5) Uani 0.44(4) 1 d D U P C 2
F12* F 1.4069(13) -0.0715(12) 0.0258(8) 0.111(4) Uani 0.44(4) 1 d D U P C 2
F14* F 1.0973(10) -0.1558(11) -0.0153(7) 0.102(3) Uani 0.48(2) 1 d . U P D 2
F15* F 0.9726(12) -0.0941(6) -0.0632(5) 0.086(3) Uani 0.48(2) 1 d . U P D 2
F17* F 0.6854(10) -0.0144(9) 0.1448(11) 0.112(4) Uani 0.30(2) 1 d D U P E 2
F18* F 0.7253(18) 0.0594(13) 0.0426(8) 0.102(5) Uani 0.30(2) 1 d D U P E 2
F22* F 0.8978(8) 0.1435(6) 0.2488(9) 0.082(4) Uani 0.183(5) 1 d . U P F 2
F23* F 1.0266(12) 0.1456(6) 0.2711(7) 0.068(3) Uani 0.183(5) 1 d . U P F 2
F24* F 1.0316(12) 0.1323(5) 0.1808(5) 0.069(4) Uani 0.183(5) 1 d . U P F 2
O1 O 0.2485(6) 0.2216(5) -0.1205(4) 0.173(3) Uani 0.5 1 d G U P . .
C109 C 0.0972(7) 0.2851(8) -0.1593(6) 0.202(7) Uani 0.5 1 d G U P . .
H10A H 0.109995 0.330378 -0.158446 0.302 Uiso 0.5 1 calc R U P . .
H10B H 0.061158 0.258239 -0.113872 0.302 Uiso 0.5 1 calc R U P . .
H10C H 0.057468 0.296531 -0.195599 0.302 Uiso 0.5 1 calc R U P . .
C110 C 0.1935(8) 0.2393(7) -0.1748(5) 0.165(4) Uani 0.5 1 d G U P . .
H11A H 0.181127 0.194229 -0.177448 0.198 Uiso 0.5 1 calc R U P . .
H11B H 0.231064 0.266493 -0.220109 0.198 Uiso 0.5 1 calc R U P . .
C111 C 0.3311(7) 0.1670(6) -0.1236(6) 0.206(6) Uani 0.5 1 d G U P . .
H11C H 0.370687 0.181137 -0.170992 0.247 Uiso 0.5 1 calc R U P . .
H11D H 0.308290 0.120501 -0.113364 0.247 Uiso 0.5 1 calc R U P . .
C112 C 0.3928(8) 0.1576(8) -0.0719(7) 0.251(9) Uani 0.5 1 d G U P . .
H11E H 0.357412 0.135415 -0.024648 0.376 Uiso 0.5 1 calc R U P . .
H11F H 0.406452 0.205248 -0.077506 0.376 Uiso 0.5 1 calc R U P . .
H11G H 0.455202 0.126032 -0.079343 0.376 Uiso 0.5 1 calc R U P . .
O2 O 0.1544(7) 0.5890(3) 0.4797(4) 0.151(3) Uani 0.5 1 d G U P G 1
C113 C 0.0028(7) 0.6697(4) 0.4810(6) 0.149(5) Uani 0.5 1 d G U P G 1
H11H H 0.034848 0.698088 0.434623 0.224 Uiso 0.5 1 calc R U P G 1
H11I H 0.010011 0.688886 0.515337 0.224 Uiso 0.5 1 calc R U P G 1
H11J H -0.067575 0.673230 0.480540 0.224 Uiso 0.5 1 calc R U P G 1
C114 C 0.0504(6) 0.5915(4) 0.5000(5) 0.138(3) Uani 0.5 1 d G U P G 1
H11K H 0.034063 0.565715 0.550942 0.165 Uiso 0.5 1 calc R U P G 1
H11L H 0.025549 0.567245 0.475924 0.165 Uiso 0.5 1 calc R U P G 1
C115 C 0.2060(7) 0.5180(3) 0.5078(5) 0.139(3) Uani 0.5 1 d G U P G 1
H11M H 0.178939 0.483195 0.496970 0.167 Uiso 0.5 1 calc R U P G 1
H11N H 0.197436 0.502967 0.559130 0.167 Uiso 0.5 1 calc R U P G 1
C116 C 0.3124(7) 0.5166(5) 0.4777(6) 0.133(4) Uani 0.5 1 d G U P G 1
H11O H 0.320590 0.531189 0.426898 0.200 Uiso 0.5 1 calc R U P G 1
H11P H 0.347962 0.467297 0.497134 0.200 Uiso 0.5 1 calc R U P G 1
H11Q H 0.339130 0.550567 0.489102 0.200 Uiso 0.5 1 calc R U P G 1
O3 O 0.2367(6) 0.5714(3) 0.4817(3) 0.129(3) Uani 0.5 1 d G U P H 2
C117 C 0.0816(7) 0.6482(5) 0.4720(6) 0.137(4) Uani 0.5 1 d G U P H 2
H11R H 0.009915 0.648754 0.482386 0.206 Uiso 0.5 1 calc R U P H 2
H11S H 0.102436 0.669460 0.421443 0.206 Uiso 0.5 1 calc R U P H 2
H11T H 0.098936 0.676743 0.494764 0.206 Uiso 0.5 1 calc R U P H 2
C118 C 0.1329(6) 0.5712(5) 0.4986(7) 0.163(4) Uani 0.5 1 d G U P H 2
H11U H 0.113094 0.549580 0.549787 0.195 Uiso 0.5 1 calc R U P H 2
H11V H 0.114255 0.541646 0.476882 0.195 Uiso 0.5 1 calc R U P H 2
C119 C 0.2900(7) 0.5032(4) 0.5165(6) 0.150(4) Uani 0.5 1 d G U P H 2
H11W H 0.268569 0.464183 0.508460 0.180 Uiso 0.5 1 calc R U P H 2
H11X H 0.276589 0.493244 0.567351 0.180 Uiso 0.5 1 calc R U P H 2
C120 C 0.3973(7) 0.5038(6) 0.4901(7) 0.176(6) Uani 0.5 1 d G U P H 2
H12A H 0.433108 0.454233 0.507968 0.264 Uiso 0.5 1 calc R U P H 2
H12B H 0.420729 0.535809 0.505957 0.264 Uiso 0.5 1 calc R U P H 2
H12C H 0.408859 0.521592 0.439036 0.264 Uiso 0.5 1 calc R U P H 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 Fe2 2.7673(4) . ?
Fe1 P2 2.3040(6) . ?
Fe1 N1 1.9666(17) . ?
Fe1 N2 1.8416(17) . ?
Fe1 N3 1.9658(17) . ?
Fe1 C33 2.0830(18) . ?
Fe1 C34 2.220(2) . ?
Fe2 P1 2.2540(5) . ?
Fe2 N4 1.9471(17) . ?
Fe2 N5 1.8486(17) . ?
Fe2 N6 1.9455(17) . ?
Fe2 C33 1.879(2) . ?
P1 C41 1.834(2) . ?
P1 C47 1.848(2) . ?
P1 C53 1.846(2) . ?
P2 C59 1.849(2) . ?
P2 C65 1.842(2) . ?
P2 C71 1.840(2) . ?
N1 C2 1.313(3) . ?
N1 C32 1.472(3) . ?
N2 C3 1.365(3) . ?
N2 C11 1.364(3) . ?
N3 C12 1.312(3) . ?
N3 C14 1.478(3) . ?
N4 C16 1.473(3) . ?
N4 C18 1.318(3) . ?
N5 C19 1.367(3) . ?
N5 C27 1.367(3) . ?
N6 C28 1.323(3) . ?
N6 C30 1.477(3) . ?
C1 C2 1.505(3) . ?
C2 C3 1.443(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.397(3) . ?
C5 C6 1.531(3) . ?
C5 C10 1.403(3) . ?
C6 C7 1.536(3) . ?
C6 C8 1.526(4) . ?
C6 C9 1.536(3) . ?
C10 C11 1.392(3) . ?
C11 C12 1.452(3) . ?
C12 C13 1.503(3) . ?
C14 C15 1.526(3) . ?
C15 C16 1.530(3) . ?
C17 C18 1.500(3) . ?
C18 C19 1.447(3) . ?
C19 C20 1.387(3) . ?
C20 C21 1.404(3) . ?
C21 C22 1.536(3) . ?
C21 C26 1.398(3) . ?
C22 C23 1.536(3) . ?
C22 C24 1.540(3) . ?
C22 C25 1.532(4) . ?
C26 C27 1.393(3) . ?
C27 C28 1.443(3) . ?
C28 C29 1.503(3) . ?
C30 C31 1.527(3) . ?
C31 C32 1.527(3) . ?
C33 C34 1.243(3) . ?
C34 C35 1.452(3) . ?
C35 C36 1.407(3) . ?
C35 C40 1.397(3) . ?
C36 C37 1.383(3) . ?
C37 C38 1.384(4) . ?
C38 C39 1.385(3) . ?
C39 C40 1.379(3) . ?
C41 C42 1.389(3) . ?
C41 C46 1.409(3) . ?
C42 C43 1.395(3) . ?
C43 C44 1.386(3) . ?
C44 C45 1.385(3) . ?
C45 C46 1.383(3) . ?
C47 C48 1.402(3) . ?
C47 C52 1.397(3) . ?
C48 C49 1.390(3) . ?
C49 C50 1.379(4) . ?
C50 C51 1.383(4) . ?
C51 C52 1.391(3) . ?
C53 C54 1.397(3) . ?
C53 C58 1.397(3) . ?
C54 C55 1.388(3) . ?
C55 C56 1.379(3) . ?
C56 C57 1.380(3) . ?
C57 C58 1.390(3) . ?
C59 C60 1.399(3) . ?
C59 C64 1.397(3) . ?
C60 C61 1.393(3) . ?
C61 C62 1.382(3) . ?
C62 C63 1.384(3) . ?
C63 C64 1.389(3) . ?
C65 C66 1.385(3) . ?
C65 C70 1.401(3) . ?
C66 C67 1.385(3) . ?
C67 C68 1.388(4) . ?
C68 C69 1.379(5) . ?
C69 C70 1.386(4) . ?
C71 C72 1.391(3) . ?
C71 C76 1.398(3) . ?
C72 C73 1.388(3) . ?
C73 C74 1.379(3) . ?
C74 C75 1.380(3) . ?
C75 C76 1.382(3) . ?
F1 C84 1.260(6) . ?
F2 C84 1.341(7) . ?
F3 C84 1.417(6) . ?
F4 C83 1.336(4) . ?
F5 C83 1.328(3) . ?
F6 C83 1.335(4) . ?
F7 C91 1.345(3) . ?
F8 C91 1.339(3) . ?
F9 C91 1.333(3) . ?
F10 C92 1.341(8) . ?
F11 C92 1.317(7) . ?
F12 C92 1.384(7) . ?
F13 C99 1.324(5) . ?
F14 C99 1.442(12) . ?
F15 C99 1.348(8) . ?
F16 C100 1.335(4) . ?
F17 C100 1.340(6) . ?
F18 C100 1.373(6) . ?
F19 C108 1.340(3) . ?
F20 C108 1.343(3) . ?
F21 C108 1.327(3) . ?
F22 C107 1.312(3) . ?
F23 C107 1.356(3) . ?
F24 C107 1.314(3) . ?
C77 C78 1.403(4) . ?
C77 C82 1.393(3) . ?
C77 B1 1.634(4) . ?
C78 C79 1.385(4) . ?
C79 C80 1.384(4) . ?
C79 C83 1.491(4) . ?
C80 C81 1.389(4) . ?
C81 C82 1.395(4) . ?
C81 C84 1.476(4) . ?
C83 F4* 1.23(3) . ?
C83 F5* 1.43(4) . ?
C83 F6* 1.27(4) . ?
C84 F1* 1.436(6) . ?
C84 F2* 1.280(6) . ?
C84 F3* 1.288(4) . ?
C85 C86 1.399(4) . ?
C85 C90 1.400(3) . ?
C85 B1 1.633(4) . ?
C86 C87 1.392(4) . ?
C87 C88 1.384(3) . ?
C87 C91 1.491(4) . ?
C88 C89 1.380(4) . ?
C89 C90 1.388(4) . ?
C89 C92 1.493(4) . ?
C92 F10* 1.355(9) . ?
C92 F11* 1.365(9) . ?
C92 F12* 1.321(9) . ?
C93 C94 1.405(3) . ?
C93 C98 1.388(4) . ?
C93 B1 1.641(4) . ?
C94 C95 1.387(4) . ?
C95 C96 1.380(5) . ?
C95 C99 1.494(4) . ?
C96 C97 1.381(4) . ?
C97 C98 1.393(4) . ?
C97 C100 1.491(5) . ?
C99 F14* 1.198(13) . ?
C99 F15* 1.389(9) . ?
C100 F17* 1.365(10) . ?
C100 F18* 1.315(9) . ?
C101 C102 1.397(3) . ?
C101 C106 1.404(3) . ?
C101 B1 1.643(3) . ?
C102 C103 1.386(3) . ?
C103 C104 1.385(3) . ?
C103 C107 1.493(3) . ?
C104 C105 1.390(3) . ?
C105 C106 1.389(3) . ?
C105 C108 1.493(3) . ?
C107 F22* 1.210(10) . ?
C107 F23* 1.214(10) . ?
C107 F24* 1.390(9) . ?
O1 C110 1.4209 . ?
O1 C111 1.4137 . ?
C109 C110 1.4996 . ?
C111 C112 1.4829 . ?
O2 C114 1.4206 . ?
O2 C115 1.4132 . ?
C113 C114 1.4998 . ?
C115 C116 1.4816 . ?
O3 C118 1.4208 . ?
O3 C119 1.4137 . ?
C117 C118 1.4999 . ?
C119 C120 1.4822 . ?

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 Fe2 174.295(19) . . ?
N1 Fe1 Fe2 89.07(5) . . ?
N1 Fe1 P2 90.60(5) . . ?
N1 Fe1 C33 95.30(7) . . ?
N1 Fe1 C34 99.43(7) . . ?
N2 Fe1 Fe2 89.35(5) . . ?
N2 Fe1 P2 96.20(5) . . ?
N2 Fe1 N1 80.01(7) . . ?
N2 Fe1 N3 79.84(7) . . ?
N2 Fe1 C33 132.07(8) . . ?
N2 Fe1 C34 165.47(7) . . ?
N3 Fe1 Fe2 89.05(5) . . ?
N3 Fe1 P2 93.20(5) . . ?
N3 Fe1 N1 159.77(7) . . ?
N3 Fe1 C33 96.94(7) . . ?
N3 Fe1 C34 99.65(7) . . ?
C33 Fe1 Fe2 42.73(6) . . ?
C33 Fe1 P2 131.68(6) . . ?
C33 Fe1 C34 33.40(8) . . ?
C34 Fe1 Fe2 76.12(5) . . ?
C34 Fe1 P2 98.32(5) . . ?
P1 Fe2 Fe1 149.981(19) . . ?
N4 Fe2 Fe1 94.01(5) . . ?
N4 Fe2 P1 91.36(5) . . ?
N5 Fe2 Fe1 107.61(5) . . ?
N5 Fe2 P1 102.41(5) . . ?
N5 Fe2 N4 80.07(7) . . ?
N5 Fe2 N6 79.92(7) . . ?
N5 Fe2 C33 156.41(7) . . ?
N6 Fe2 Fe1 92.84(5) . . ?
N6 Fe2 P1 92.08(5) . . ?
N6 Fe2 N4 159.97(7) . . ?
C33 Fe2 Fe1 48.80(6) . . ?
C33 Fe2 P1 101.18(6) . . ?
C33 Fe2 N4 99.48(8) . . ?
C33 Fe2 N6 99.19(8) . . ?
C41 P1 Fe2 123.61(7) . . ?
C41 P1 C47 100.61(9) . . ?
C41 P1 C53 101.08(9) . . ?
C47 P1 Fe2 112.14(6) . . ?
C53 P1 Fe2 111.86(6) . . ?
C53 P1 C47 105.56(9) . . ?
C59 P2 Fe1 110.56(7) . . ?
C65 P2 Fe1 124.81(7) . . ?
C65 P2 C59 99.91(10) . . ?
C71 P2 Fe1 114.07(6) . . ?
C71 P2 C59 104.54(9) . . ?
C71 P2 C65 100.45(10) . . ?
C2 N1 Fe1 115.75(13) . . ?
C2 N1 C32 119.09(17) . . ?
C32 N1 Fe1 125.16(14) . . ?
C3 N2 Fe1 119.72(13) . . ?
C11 N2 Fe1 120.17(14) . . ?
C11 N2 C3 119.96(17) . . ?
C12 N3 Fe1 116.02(13) . . ?
C12 N3 C14 119.20(17) . . ?
C14 N3 Fe1 124.76(13) . . ?
C16 N4 Fe2 123.69(13) . . ?
C18 N4 Fe2 116.61(14) . . ?
C18 N4 C16 119.37(17) . . ?
C19 N5 Fe2 119.74(13) . . ?
C19 N5 C27 120.19(17) . . ?
C27 N5 Fe2 120.07(14) . . ?
C28 N6 Fe2 116.59(14) . . ?
C28 N6 C30 119.83(17) . . ?
C30 N6 Fe2 123.11(13) . . ?
N1 C2 C1 126.92(19) . . ?
N1 C2 C3 113.37(17) . . ?
C3 C2 C1 119.60(18) . . ?
N2 C3 C2 110.66(17) . . ?
N2 C3 C4 120.69(19) . . ?
C4 C3 C2 128.61(19) . . ?
C3 C4 C5 120.79(19) . . ?
C4 C5 C6 119.32(19) . . ?
C4 C5 C10 117.41(19) . . ?
C10 C5 C6 123.3(2) . . ?
C5 C6 C7 109.03(19) . . ?
C5 C6 C9 108.61(18) . . ?
C7 C6 C9 109.0(2) . . ?
C8 C6 C5 112.6(2) . . ?
C8 C6 C7 108.9(2) . . ?
C8 C6 C9 108.6(2) . . ?
C11 C10 C5 120.58(19) . . ?
N2 C11 C10 120.48(19) . . ?
N2 C11 C12 110.23(17) . . ?
C10 C11 C12 129.28(19) . . ?
N3 C12 C11 113.28(17) . . ?
N3 C12 C13 126.36(19) . . ?
C11 C12 C13 120.32(18) . . ?
N3 C14 C15 113.66(16) . . ?
C14 C15 C16 114.68(17) . . ?
N4 C16 C15 114.34(16) . . ?
N4 C18 C17 126.91(19) . . ?
N4 C18 C19 113.21(17) . . ?
C19 C18 C17 119.73(19) . . ?
N5 C19 C18 110.33(17) . . ?
N5 C19 C20 120.58(19) . . ?
C20 C19 C18 128.92(19) . . ?
C19 C20 C21 120.7(2) . . ?
C20 C21 C22 119.4(2) . . ?
C26 C21 C20 117.27(19) . . ?
C26 C21 C22 123.1(2) . . ?
C21 C22 C23 107.37(19) . . ?
C21 C22 C24 111.25(19) . . ?
C23 C22 C24 108.7(2) . . ?
C25 C22 C21 112.2(2) . . ?
C25 C22 C23 108.6(2) . . ?
C25 C22 C24 108.6(2) . . ?
C27 C26 C21 121.0(2) . . ?
N5 C27 C26 120.09(19) . . ?
N5 C27 C28 110.07(18) . . ?
C26 C27 C28 129.61(19) . . ?
N6 C28 C27 113.34(18) . . ?
N6 C28 C29 126.08(19) . . ?
C27 C28 C29 120.37(19) . . ?
N6 C30 C31 115.22(16) . . ?
C30 C31 C32 113.73(17) . . ?
N1 C32 C31 112.53(17) . . ?
Fe2 C33 Fe1 88.47(8) . . ?
C34 C33 Fe1 79.34(12) . . ?
C34 C33 Fe2 167.66(16) . . ?
C33 C34 Fe1 67.26(12) . . ?
C33 C34 C35 147.92(19) . . ?
C35 C34 Fe1 144.41(14) . . ?
C36 C35 C34 119.20(19) . . ?
C40 C35 C34 123.50(19) . . ?
C40 C35 C36 117.3(2) . . ?
C37 C36 C35 120.9(2) . . ?
C36 C37 C38 120.7(2) . . ?
C37 C38 C39 119.1(2) . . ?
C40 C39 C38 120.5(2) . . ?
C39 C40 C35 121.5(2) . . ?
C42 C41 P1 121.96(15) . . ?
C42 C41 C46 118.56(19) . . ?
C46 C41 P1 119.48(16) . . ?
C41 C42 C43 120.65(19) . . ?
C44 C43 C42 120.1(2) . . ?
C45 C44 C43 119.8(2) . . ?
C46 C45 C44 120.4(2) . . ?
C45 C46 C41 120.4(2) . . ?
C48 C47 P1 119.53(16) . . ?
C52 C47 P1 122.43(16) . . ?
C52 C47 C48 117.84(19) . . ?
C49 C48 C47 120.7(2) . . ?
C50 C49 C48 120.6(2) . . ?
C49 C50 C51 119.3(2) . . ?
C50 C51 C52 120.6(2) . . ?
C51 C52 C47 120.8(2) . . ?
C54 C53 P1 120.60(15) . . ?
C58 C53 P1 120.89(16) . . ?
C58 C53 C54 118.01(19) . . ?
C55 C54 C53 120.6(2) . . ?
C56 C55 C54 120.7(2) . . ?
C55 C56 C57 119.4(2) . . ?
C56 C57 C58 120.4(2) . . ?
C57 C58 C53 120.8(2) . . ?
C60 C59 P2 120.83(15) . . ?
C64 C59 P2 121.01(16) . . ?
C64 C59 C60 117.93(19) . . ?
C61 C60 C59 120.75(19) . . ?
C62 C61 C60 120.4(2) . . ?
C61 C62 C63 119.6(2) . . ?
C62 C63 C64 120.3(2) . . ?
C63 C64 C59 121.0(2) . . ?
C66 C65 P2 119.53(17) . . ?
C66 C65 C70 118.9(2) . . ?
C70 C65 P2 121.33(18) . . ?
C65 C66 C67 121.2(2) . . ?
C66 C67 C68 119.6(3) . . ?
C69 C68 C67 119.8(3) . . ?
C68 C69 C70 120.9(3) . . ?
C69 C70 C65 119.6(3) . . ?
C72 C71 P2 125.00(15) . . ?
C72 C71 C76 117.74(19) . . ?
C76 C71 P2 117.25(15) . . ?
C73 C72 C71 120.67(19) . . ?
C74 C73 C72 120.8(2) . . ?
C73 C74 C75 119.2(2) . . ?
C74 C75 C76 120.3(2) . . ?
C75 C76 C71 121.29(19) . . ?
C78 C77 B1 119.0(2) . . ?
C82 C77 C78 115.5(2) . . ?
C82 C77 B1 125.1(2) . . ?
C79 C78 C77 122.9(2) . . ?
C78 C79 C83 119.0(2) . . ?
C80 C79 C78 120.4(2) . . ?
C80 C79 C83 120.6(2) . . ?
C79 C80 C81 118.2(2) . . ?
C80 C81 C82 120.8(2) . . ?
C80 C81 C84 119.0(2) . . ?
C82 C81 C84 120.2(2) . . ?
C77 C82 C81 122.2(2) . . ?
F4 C83 C79 112.7(2) . . ?
F5 C83 F4 105.6(3) . . ?
F5 C83 F6 105.7(3) . . ?
F5 C83 C79 112.9(3) . . ?
F6 C83 F4 105.3(3) . . ?
F6 C83 C79 114.0(3) . . ?
F4* C83 C79 110.5(14) . . ?
F4* C83 F5* 101(2) . . ?
F4* C83 F6* 119(3) . . ?
F5* C83 C79 101.8(14) . . ?
F6* C83 C79 112.4(13) . . ?
F6* C83 F5* 111(3) . . ?
F1 C84 F2 103.0(6) . . ?
F1 C84 F3 106.5(5) . . ?
F1 C84 C81 116.2(4) . . ?
F2 C84 F3 106.6(5) . . ?
F2 C84 C81 116.0(5) . . ?
F3 C84 C81 107.8(3) . . ?
F1* C84 C81 108.6(3) . . ?
F2* C84 C81 115.2(4) . . ?
F2* C84 F1* 105.3(5) . . ?
F2* C84 F3* 112.4(5) . . ?
F3* C84 C81 118.6(3) . . ?
F3* C84 F1* 93.6(4) . . ?
C86 C85 C90 115.4(2) . . ?
C86 C85 B1 121.1(2) . . ?
C90 C85 B1 122.5(2) . . ?
C87 C86 C85 122.5(2) . . ?
C86 C87 C91 119.1(2) . . ?
C88 C87 C86 120.6(3) . . ?
C88 C87 C91 120.2(2) . . ?
C89 C88 C87 118.2(3) . . ?
C88 C89 C90 121.0(2) . . ?
C88 C89 C92 117.7(3) . . ?
C90 C89 C92 121.3(3) . . ?
C89 C90 C85 122.3(3) . . ?
F7 C91 C87 111.8(2) . . ?
F8 C91 F7 105.4(2) . . ?
F8 C91 C87 113.4(2) . . ?
F9 C91 F7 106.0(2) . . ?
F9 C91 F8 106.7(2) . . ?
F9 C91 C87 112.9(2) . . ?
F10 C92 F12 110.3(12) . . ?
F10 C92 C89 112.9(8) . . ?
F11 C92 F10 102.4(11) . . ?
F11 C92 F12 107.7(7) . . ?
F11 C92 C89 115.3(6) . . ?
F12 C92 C89 108.0(5) . . ?
F10* C92 C89 110.1(10) . . ?
F10* C92 F11* 109.4(15) . . ?
F11* C92 C89 108.7(9) . . ?
F12* C92 C89 118.5(8) . . ?
F12* C92 F10* 105.7(15) . . ?
F12* C92 F11* 104.1(9) . . ?
C94 C93 B1 121.0(2) . . ?
C98 C93 C94 115.3(2) . . ?
C98 C93 B1 123.3(2) . . ?
C95 C94 C93 122.4(3) . . ?
C94 C95 C99 120.9(3) . . ?
C96 C95 C94 120.8(3) . . ?
C96 C95 C99 118.2(3) . . ?
C95 C96 C97 118.2(3) . . ?
C96 C97 C98 120.5(3) . . ?
C96 C97 C100 119.2(3) . . ?
C98 C97 C100 120.3(3) . . ?
C93 C98 C97 122.8(2) . . ?
F13 C99 F14 96.2(4) . . ?
F13 C99 F15 118.0(7) . . ?
F13 C99 C95 113.3(3) . . ?
F13 C99 F15* 93.7(7) . . ?
F14 C99 C95 113.5(4) . . ?
F15 C99 F14 98.1(8) . . ?
F15 C99 C95 114.9(5) . . ?
F14* C99 F13 115.8(10) . . ?
F14* C99 C95 112.7(7) . . ?
F14* C99 F15* 110.3(6) . . ?
F15* C99 C95 109.3(5) . . ?
F16 C100 F17 111.0(5) . . ?
F16 C100 F18 103.5(4) . . ?
F16 C100 C97 113.5(3) . . ?
F16 C100 F17* 91.4(10) . . ?
F17 C100 F18 105.2(4) . . ?
F17 C100 C97 113.5(4) . . ?
F18 C100 C97 109.3(5) . . ?
F17* C100 C97 109.1(8) . . ?
F18* C100 F16 110.6(11) . . ?
F18* C100 C97 122.8(10) . . ?
F18* C100 F17* 104.4(10) . . ?
C102 C101 C106 115.5(2) . . ?
C102 C101 B1 122.00(19) . . ?
C106 C101 B1 122.1(2) . . ?
C103 C102 C101 122.4(2) . . ?
C102 C103 C107 119.71(19) . . ?
C104 C103 C102 121.2(2) . . ?
C104 C103 C107 119.1(2) . . ?
C103 C104 C105 117.7(2) . . ?
C104 C105 C108 117.77(19) . . ?
C106 C105 C104 120.8(2) . . ?
C106 C105 C108 121.45(19) . . ?
C105 C106 C101 122.4(2) . . ?
F22 C107 F23 103.8(2) . . ?
F22 C107 F24 109.0(3) . . ?
F22 C107 C103 113.6(2) . . ?
F23 C107 C103 111.9(2) . . ?
F24 C107 F23 104.1(3) . . ?
F24 C107 C103 113.7(2) . . ?
F22* C107 C103 113.9(5) . . ?
F22* C107 F23* 110.7(11) . . ?
F22* C107 F24* 108.0(10) . . ?
F23* C107 C103 112.9(5) . . ?
F23* C107 F24* 100.9(9) . . ?
F24* C107 C103 109.5(4) . . ?
F19 C108 F20 104.64(18) . . ?
F19 C108 C105 113.14(18) . . ?
F20 C108 C105 112.23(18) . . ?
F21 C108 F19 106.45(19) . . ?
F21 C108 F20 106.25(18) . . ?
F21 C108 C105 113.46(18) . . ?
C77 B1 C93 102.9(2) . . ?
C77 B1 C101 111.04(19) . . ?
C85 B1 C77 114.6(2) . . ?
C85 B1 C93 113.7(2) . . ?
C85 B1 C101 102.0(2) . . ?
C93 B1 C101 113.0(2) . . ?
C111 O1 C110 112.0 . . ?
O1 C110 C109 108.5 . . ?
O1 C111 C112 109.6 . . ?
C115 O2 C114 112.1 . . ?
O2 C114 C113 108.6 . . ?
O2 C115 C116 109.7 . . ?
C119 O3 C118 112.0 . . ?
O3 C118 C117 108.6 . . ?
O3 C119 C120 109.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.935
_oxdiff_exptl_absorpt_empirical_full_min 0.695
####################################################################### 
# 
# 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_30011_Fe2C=CPh2_2+
_database_code_depnum_ccdc_archive 'CCDC 2375356'
loop_
_audit_author_name
_audit_author_address
'Alexandra Bacon'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2024-08-02 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;

#Crystallographer: Alexandra M. Bacon

_audit_creation_date             2024-07-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2019/3
_chemical_formula_moiety         'C64 H71 Fe2 N6 P, 2(F6 P), 1.5(C6 H5 F)'
_chemical_formula_sum            'C73 H78.50 F13.50 Fe2 N6 P3'
_chemical_formula_weight         1501.02

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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   24.4482(3)
_cell_length_b                   11.9450(2)
_cell_length_c                   26.3761(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.540(2)
_cell_angle_gamma                90
_cell_volume                     7259.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    68136
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.3130
_cell_measurement_theta_min      1.9550
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       plank
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            164937
_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         28.282
_diffrn_reflns_theta_min         1.891
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-6000HE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   0.00   0.50   10.00    --    8.19 -80.00-119.00   52
  2  ω    -31.00  -6.00   0.50   10.00    --   -9.91  80.00   4.00   50
  3  ω    -41.00  10.00   0.50   10.00    --   -9.91 -80.00-119.00  102
  4  ω     -5.00  82.00   0.50   10.00    --    8.19  37.00  90.00  174
  5  ω    -72.00 -46.00   0.50   10.00    --   -9.91 -19.00-150.00   52
  6  ω    -20.00   6.00   0.50   10.00    --   -9.91  78.00 106.90   52
  7  ω    -84.00 -46.00   0.50   10.00    --   -9.91 -77.00 -60.00   76
  8  ω    -29.00  -3.00   0.50   10.00    --   -9.91 -77.00 -60.00   52
  9  ω    -27.00  47.00   0.50   10.00    --   -9.91  76.00 -80.02  148
 10  ω    -83.00   6.00   0.50   10.00    --   -9.91 -57.00 -30.00  178
 11  ω    -26.00  63.00   0.50   10.00    --   -9.91  57.00-150.00  178
 12  ω    -39.00   6.00   0.50   10.00    --   -9.91 -57.00  60.00   90
 13  ω    -13.00  13.00   0.50   10.00    --   -9.91  75.00 -20.95   52
 14  ω     17.00  53.00   0.50   10.00    --   -9.91  75.00 -20.95   72
 15  ω    -34.00  22.00   0.50   10.00    --   -9.91  78.00 128.13  112
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0026403000
_diffrn_orient_matrix_UB_12      -0.0524544000
_diffrn_orient_matrix_UB_13      -0.0132112000
_diffrn_orient_matrix_UB_21      0.0251733000
_diffrn_orient_matrix_UB_22      -0.0193906000
_diffrn_orient_matrix_UB_23      0.0205554000
_diffrn_orient_matrix_UB_31      -0.0175146000
_diffrn_orient_matrix_UB_32      -0.0199652000
_diffrn_orient_matrix_UB_33      0.0147498000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15526
_reflns_number_total             17997
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         17997
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.063
_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)+(0.0824P)²+5.4027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1373
_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. Uiso/Uaniso restraints and constraints
F14 \\sim C66 \\sim C71 \\sim C70 \\sim C69 \\sim C68 \\sim C67 \\sim F14'
\\sim C66' \\sim C71' \\sim C70' \\sim C69' \\sim C68' \\sim C67' \\sim F14*
\\sim C66* \\sim C67* \\sim C68* \\sim C69* \\sim C70* \\sim C71*: within 2A
with sigma of 0.003 and sigma for terminal atoms of 0.006 within 2A
3. Others
 Fixed Sof: F13(0.75) F13*(0.25) H62(0.25) H65(0.75) F14(0.2) C66(0.2)
 C67(0.2) H67(0.2) C68(0.2) H68(0.2) C69(0.2) H69(0.2) C70(0.2) H70(0.2)
 C71(0.2) H71(0.2) F14'(0.15) C66'(0.15) C67'(0.15) H67'(0.15) C68'(0.15)
 H68'(0.15) C69'(0.15) H69'(0.15) C70'(0.15) H70'(0.15) C71'(0.15) H71'(0.15)
 F14*(0.15) C66*(0.15) C67*(0.15) H67*(0.15) C68*(0.15) H68*(0.15) C69*(0.15)
 H69*(0.15) C70*(0.15) H70*(0.15) C71*(0.15) H71*(0.15)
4.a Free rotating group:
 F14(C66,C67,C68,C69,C70,C71), F14'(C66',C67',C68',C69',C70',C71'), F14*(C66*,
 C67*,C68*,C69*,C70*,C71*)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C13(H13), C15(H15), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C75(H75), C76(H76), C77(H77), C79(H79), C60(H60), C61(H61),
  C62(H62), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68), C69(H69),
 C70(H70), C71(H71), C67'(H67'), C68'(H68'), C69'(H69'), C70'(H70'), C71'(H71'),
  C67*(H67*), C68*(H68*), C69*(H69*), C70*(H70*), C71*(H71*)
4.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.69470(2) 0.61382(2) 0.46871(2) 0.01490(7) Uani 1 1 d . . . . .
Fe2 Fe 0.73805(2) 0.79369(2) 0.46882(2) 0.01835(7) Uani 1 1 d . . . . .
P1 P 0.66434(2) 0.44038(4) 0.48637(2) 0.01661(10) Uani 1 1 d . . . . .
N1 N 0.63721(7) 0.69088(13) 0.49568(6) 0.0172(3) Uani 1 1 d . . . . .
N2 N 0.63377(7) 0.63880(13) 0.40413(6) 0.0164(3) Uani 1 1 d . . . . .
N3 N 0.72992(7) 0.55807(13) 0.41565(6) 0.0174(3) Uani 1 1 d . . . . .
N4 N 0.79071(7) 0.77938(14) 0.41734(7) 0.0204(3) Uani 1 1 d . . . . .
N5 N 0.70395(7) 0.90671(13) 0.40698(6) 0.0182(3) Uani 1 1 d . . . . .
N6 N 0.68598(7) 0.91301(13) 0.49690(6) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.58727(8) 0.71618(15) 0.45910(7) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.58347(8) 0.68631(15) 0.40452(7) 0.0179(3) Uani 1 1 d . . . . .
C3 C 0.53627(8) 0.69672(17) 0.35737(8) 0.0212(4) Uani 1 1 d . . . . .
H3 H 0.501450 0.730574 0.358265 0.025 Uiso 1 1 calc R U . . .
C4 C 0.53989(8) 0.65750(17) 0.30859(7) 0.0221(4) Uani 1 1 d . . . . .
C5 C 0.59251(8) 0.61192(17) 0.30909(7) 0.0209(4) Uani 1 1 d . . . . .
H5 H 0.596829 0.586980 0.276433 0.025 Uiso 1 1 calc R U . . .
C6 C 0.63857(8) 0.60272(15) 0.35684(7) 0.0176(3) Uani 1 1 d . . . . .
C7 C 0.69558(8) 0.55534(15) 0.36512(7) 0.0185(3) Uani 1 1 d . . . . .
C8 C 0.79037(8) 0.51730(16) 0.42877(8) 0.0213(4) Uani 1 1 d . . . . .
H8A H 0.789328 0.440486 0.414381 0.026 Uiso 1 1 calc R U . . .
H8B H 0.808331 0.512986 0.468382 0.026 Uiso 1 1 calc R U . . .
C9 C 0.82880(9) 0.58979(17) 0.40670(8) 0.0237(4) Uani 1 1 d . . . . .
H9A H 0.865913 0.549911 0.412592 0.028 Uiso 1 1 calc R U . . .
H9B H 0.809541 0.597651 0.367364 0.028 Uiso 1 1 calc R U . . .
C10 C 0.84237(8) 0.70667(17) 0.43111(8) 0.0238(4) Uani 1 1 d . . . . .
H10A H 0.859153 0.699966 0.470730 0.029 Uiso 1 1 calc R U . . .
H10B H 0.871869 0.742091 0.418177 0.029 Uiso 1 1 calc R U . . .
C11 C 0.77152(8) 0.82809(16) 0.37120(8) 0.0210(4) Uani 1 1 d . . . . .
C12 C 0.71935(8) 0.89964(16) 0.36299(8) 0.0199(4) Uani 1 1 d . . . . .
C13 C 0.68998(9) 0.95780(16) 0.31636(8) 0.0218(4) Uani 1 1 d . . . . .
H13 H 0.701799 0.951390 0.285634 0.026 Uiso 1 1 calc R U . . .
C14 C 0.64297(8) 1.02585(16) 0.31467(8) 0.0209(4) Uani 1 1 d . . . . .
C15 C 0.62844(8) 1.03357(16) 0.36172(8) 0.0205(4) Uani 1 1 d . . . . .
H15 H 0.596987 1.079550 0.362405 0.025 Uiso 1 1 calc R U . . .
C16 C 0.66015(8) 0.97376(15) 0.40736(7) 0.0184(3) Uani 1 1 d . . . . .
C17 C 0.65301(8) 0.97984(15) 0.46137(7) 0.0187(3) Uani 1 1 d . . . . .
C18 C 0.68350(10) 0.91528(17) 0.55207(8) 0.0249(4) Uani 1 1 d . . . . .
H18A H 0.645111 0.943950 0.550924 0.030 Uiso 1 1 calc R U . . .
H18B H 0.713445 0.967476 0.574227 0.030 Uiso 1 1 calc R U . . .
C19 C 0.69316(9) 0.80068(17) 0.57832(8) 0.0245(4) Uani 1 1 d . . . . .
H19A H 0.697065 0.809233 0.616706 0.029 Uiso 1 1 calc R U . . .
H19B H 0.730197 0.769981 0.576806 0.029 Uiso 1 1 calc R U . . .
C20 C 0.64507(9) 0.71722(16) 0.55257(7) 0.0204(4) Uani 1 1 d . . . . .
H20A H 0.653560 0.646916 0.573641 0.024 Uiso 1 1 calc R U . . .
H20B H 0.608147 0.747421 0.554595 0.024 Uiso 1 1 calc R U . . .
C21 C 0.53626(9) 0.76917(19) 0.46984(8) 0.0250(4) Uani 1 1 d . . . . .
H21A H 0.521054 0.717368 0.490697 0.037 Uiso 1 1 calc R U . . .
H21B H 0.505830 0.785982 0.435590 0.037 Uiso 1 1 calc R U . . .
H21C H 0.548732 0.838611 0.490228 0.037 Uiso 1 1 calc R U . . .
C22 C 0.48911(9) 0.6684(2) 0.25615(8) 0.0290(4) Uani 1 1 d . . . . .
C23 C 0.49781(12) 0.7772(3) 0.22903(11) 0.0475(7) Uani 1 1 d . . . . .
H23A H 0.496800 0.840958 0.252085 0.071 Uiso 1 1 calc R U . . .
H23B H 0.466760 0.785091 0.194268 0.071 Uiso 1 1 calc R U . . .
H23C H 0.535442 0.775131 0.223405 0.071 Uiso 1 1 calc R U . . .
C24 C 0.43093(9) 0.6738(2) 0.26632(9) 0.0337(5) Uani 1 1 d . . . . .
H24A H 0.427320 0.608719 0.287617 0.051 Uiso 1 1 calc R U . . .
H24B H 0.399059 0.673486 0.231828 0.051 Uiso 1 1 calc R U . . .
H24C H 0.429242 0.742553 0.285994 0.051 Uiso 1 1 calc R U . . .
C25 C 0.48698(11) 0.5686(3) 0.21900(10) 0.0494(7) Uani 1 1 d . . . . .
H25A H 0.522202 0.567818 0.209086 0.074 Uiso 1 1 calc R U . . .
H25B H 0.452867 0.575360 0.186441 0.074 Uiso 1 1 calc R U . . .
H25C H 0.484522 0.498913 0.237705 0.074 Uiso 1 1 calc R U . . .
C26 C 0.70970(9) 0.50696(18) 0.31860(8) 0.0243(4) Uani 1 1 d . . . . .
H26A H 0.719118 0.567587 0.297874 0.037 Uiso 1 1 calc R U . . .
H26B H 0.676161 0.465091 0.295449 0.037 Uiso 1 1 calc R U . . .
H26C H 0.743066 0.456529 0.332021 0.037 Uiso 1 1 calc R U . . .
C27 C 0.79678(9) 0.82289(19) 0.32661(8) 0.0272(4) Uani 1 1 d . . . . .
H27A H 0.832500 0.778371 0.338274 0.041 Uiso 1 1 calc R U . . .
H27B H 0.805597 0.898844 0.317592 0.041 Uiso 1 1 calc R U . . .
H27C H 0.768731 0.788074 0.294861 0.041 Uiso 1 1 calc R U . . .
C28 C 0.61097(9) 1.09597(18) 0.26485(8) 0.0240(4) Uani 1 1 d . . . . .
C29 C 0.62559(12) 1.0575(2) 0.21556(9) 0.0393(6) Uani 1 1 d . . . . .
H29A H 0.604256 1.103385 0.184442 0.059 Uiso 1 1 calc R U . . .
H29B H 0.614497 0.978775 0.208029 0.059 Uiso 1 1 calc R U . . .
H29C H 0.667379 1.065547 0.222647 0.059 Uiso 1 1 calc R U . . .
C30 C 0.54550(11) 1.0918(3) 0.25284(11) 0.0450(6) Uani 1 1 d . . . . .
H30A H 0.536495 1.115975 0.284672 0.067 Uiso 1 1 calc R U . . .
H30B H 0.531650 1.015006 0.243514 0.067 Uiso 1 1 calc R U . . .
H30C H 0.526279 1.141658 0.222628 0.067 Uiso 1 1 calc R U . . .
C31 C 0.63194(13) 1.2176(2) 0.27715(10) 0.0384(5) Uani 1 1 d . . . . .
H31A H 0.674138 1.220486 0.285788 0.058 Uiso 1 1 calc R U . . .
H31B H 0.621807 1.245137 0.307865 0.058 Uiso 1 1 calc R U . . .
H31C H 0.613221 1.264512 0.245638 0.058 Uiso 1 1 calc R U . . .
C32 C 0.61219(9) 1.06386(16) 0.47108(8) 0.0226(4) Uani 1 1 d . . . . .
H32A H 0.578881 1.025001 0.475735 0.034 Uiso 1 1 calc R U . . .
H32B H 0.598639 1.114728 0.440240 0.034 Uiso 1 1 calc R U . . .
H32C H 0.632308 1.106876 0.503627 0.034 Uiso 1 1 calc R U . . .
C33 C 0.76266(8) 0.64420(16) 0.52110(7) 0.0199(4) Uani 1 1 d . . . . .
C34 C 0.81473(9) 0.64753(18) 0.56052(8) 0.0234(4) Uani 1 1 d . . . . .
C35 C 0.83512(9) 0.55573(19) 0.60110(8) 0.0267(4) Uani 1 1 d . . . . .
C36 C 0.85639(11) 0.5837(2) 0.65558(9) 0.0367(5) Uani 1 1 d . . . . .
H36 H 0.856944 0.659853 0.666157 0.044 Uiso 1 1 calc R U . . .
C37 C 0.87680(12) 0.5011(3) 0.69457(10) 0.0432(6) Uani 1 1 d . . . . .
H37 H 0.891162 0.520990 0.731556 0.052 Uiso 1 1 calc R U . . .
C38 C 0.87622(12) 0.3911(3) 0.67966(11) 0.0459(7) Uani 1 1 d . . . . .
H38 H 0.890496 0.334869 0.706298 0.055 Uiso 1 1 calc R U . . .
C39 C 0.85485(13) 0.3619(2) 0.62586(12) 0.0476(7) Uani 1 1 d . . . . .
H39 H 0.853932 0.285482 0.615676 0.057 Uiso 1 1 calc R U . . .
C40 C 0.83470(11) 0.4440(2) 0.58660(10) 0.0360(5) Uani 1 1 d . . . . .
H40 H 0.820600 0.423407 0.549685 0.043 Uiso 1 1 calc R U . . .
C41 C 0.85606(9) 0.74062(18) 0.56479(8) 0.0247(4) Uani 1 1 d . . . . .
C42 C 0.91564(9) 0.7166(2) 0.57837(8) 0.0302(5) Uani 1 1 d . . . . .
H42 H 0.928954 0.642120 0.587489 0.036 Uiso 1 1 calc R U . . .
C43 C 0.95493(10) 0.7996(2) 0.57862(11) 0.0410(6) Uani 1 1 d . . . . .
H43 H 0.994987 0.782081 0.587828 0.049 Uiso 1 1 calc R U . . .
C44 C 0.93593(12) 0.9091(3) 0.56538(13) 0.0501(7) Uani 1 1 d . . . . .
H44 H 0.962946 0.966009 0.565052 0.060 Uiso 1 1 calc R U . . .
C45 C 0.87812(11) 0.9348(2) 0.55278(11) 0.0412(6) Uani 1 1 d . . . . .
H45 H 0.865256 1.009627 0.543922 0.049 Uiso 1 1 calc R U . . .
C46 C 0.83825(9) 0.8513(2) 0.55298(9) 0.0297(4) Uani 1 1 d . . . . .
H46 H 0.798493 0.870155 0.544978 0.036 Uiso 1 1 calc R U . . .
C47 C 0.77519(9) 0.13991(18) 0.46525(9) 0.0282(4) Uani 1 1 d . . . . .
H47 H 0.798924 0.079861 0.461301 0.034 Uiso 1 1 calc R U . . .
C48 C 0.70070(9) 0.46566(17) 0.59756(8) 0.0230(4) Uani 1 1 d . . . . .
H48 H 0.726117 0.521085 0.592236 0.028 Uiso 1 1 calc R U . . .
C49 C 0.70340(10) 0.43739(19) 0.64959(8) 0.0283(4) Uani 1 1 d . . . . .
H49 H 0.730560 0.473387 0.679653 0.034 Uiso 1 1 calc R U . . .
C50 C 0.66617(10) 0.3563(2) 0.65732(8) 0.0293(4) Uani 1 1 d . . . . .
H50 H 0.667554 0.337671 0.692744 0.035 Uiso 1 1 calc R U . . .
C51 C 0.62707(9) 0.30246(18) 0.61360(9) 0.0264(4) Uani 1 1 d . . . . .
H51 H 0.602223 0.246179 0.619182 0.032 Uiso 1 1 calc R U . . .
C52 C 0.62405(8) 0.33061(16) 0.56143(8) 0.0214(4) Uani 1 1 d . . . . .
H52 H 0.597064 0.293952 0.531476 0.026 Uiso 1 1 calc R U . . .
C53 C 0.66105(8) 0.41327(15) 0.55337(7) 0.0188(3) Uani 1 1 d . . . . .
C54 C 0.58949(8) 0.41487(16) 0.44245(7) 0.0196(3) Uani 1 1 d . . . . .
C55 C 0.54502(9) 0.47087(16) 0.45473(8) 0.0218(4) Uani 1 1 d . . . . .
H55 H 0.554025 0.513075 0.487018 0.026 Uiso 1 1 calc R U . . .
C56 C 0.48800(9) 0.46526(18) 0.42019(9) 0.0263(4) Uani 1 1 d . . . . .
H56 H 0.458351 0.503724 0.428960 0.032 Uiso 1 1 calc R U . . .
C57 C 0.47410(10) 0.4038(2) 0.37292(9) 0.0307(5) Uani 1 1 d . . . . .
H57 H 0.435143 0.400562 0.349129 0.037 Uiso 1 1 calc R U . . .
C58 C 0.51755(10) 0.3472(2) 0.36079(9) 0.0333(5) Uani 1 1 d . . . . .
H58 H 0.508203 0.304006 0.328771 0.040 Uiso 1 1 calc R U . . .
C59 C 0.57461(9) 0.35302(18) 0.39498(8) 0.0265(4) Uani 1 1 d . . . . .
H59 H 0.603989 0.314268 0.385904 0.032 Uiso 1 1 calc R U . . .
C74 C 0.70612(8) 0.31869(16) 0.47757(8) 0.0202(4) Uani 1 1 d . . . . .
C75 C 0.73425(9) 0.24932(17) 0.52093(8) 0.0237(4) Uani 1 1 d . . . . .
H75 H 0.730012 0.262688 0.554926 0.028 Uiso 1 1 calc R U . . .
C76 C 0.74698(9) 0.20759(17) 0.42185(9) 0.0264(4) Uani 1 1 d . . . . .
H76 H 0.750901 0.193303 0.387800 0.032 Uiso 1 1 calc R U . . .
C77 C 0.76849(9) 0.16062(18) 0.51492(9) 0.0280(4) Uani 1 1 d . . . . .
H77 H 0.787410 0.113912 0.544797 0.034 Uiso 1 1 calc R U . . .
C79 C 0.71292(9) 0.29636(16) 0.42779(8) 0.0227(4) Uani 1 1 d . . . . .
H79 H 0.693967 0.342593 0.397732 0.027 Uiso 1 1 calc R U . . .
P2 P 0.44252(2) 1.03237(5) 0.36820(2) 0.02435(11) Uani 1 1 d . . . . .
F1 F 0.50415(6) 0.97398(14) 0.37770(6) 0.0407(3) Uani 1 1 d . . . . .
F2 F 0.41191(7) 0.93268(13) 0.32836(6) 0.0422(3) Uani 1 1 d . . . . .
F3 F 0.38099(7) 1.09070(15) 0.35928(7) 0.0467(4) Uani 1 1 d . . . . .
F4 F 0.44863(7) 1.10210(12) 0.31874(6) 0.0392(3) Uani 1 1 d . . . . .
F5 F 0.47344(7) 1.13020(13) 0.40859(6) 0.0442(4) Uani 1 1 d . . . . .
F6 F 0.43535(7) 0.96229(13) 0.41759(6) 0.0396(3) Uani 1 1 d . . . . .
P3 P 0.65667(3) 0.69240(5) 0.17766(2) 0.03111(13) Uani 1 1 d . . . . .
F7 F 0.65109(9) 0.6374(2) 0.12131(7) 0.0681(6) Uani 1 1 d . . . . .
F8 F 0.62750(8) 0.58393(15) 0.19353(7) 0.0555(5) Uani 1 1 d . . . . .
F9 F 0.59561(7) 0.7511(2) 0.15345(8) 0.0703(6) Uani 1 1 d . . . . .
F10 F 0.68764(8) 0.79938(14) 0.16312(8) 0.0531(4) Uani 1 1 d . . . . .
F11 F 0.71903(8) 0.63430(16) 0.20323(8) 0.0555(4) Uani 1 1 d . . . . .
F12 F 0.66350(7) 0.74505(14) 0.23518(6) 0.0418(3) Uani 1 1 d . . . . .
F13 F 0.69282(15) 0.4697(3) 0.83147(15) 0.1065(14) Uani 0.75 1 d . . P A 1
F13* F 0.7567(4) 0.7534(9) 0.7140(3) 0.078(3) Uani 0.25 1 d . . P B 2
C60 C 0.67394(14) 0.6933(2) 0.73496(12) 0.0511(7) Uani 1 1 d . . . . .
H60 H 0.645736 0.743824 0.713269 0.061 Uiso 1 1 calc R U . . .
C61 C 0.65949(15) 0.6168(3) 0.76680(14) 0.0603(8) Uani 1 1 d . . . . .
H61 H 0.620977 0.612191 0.767572 0.072 Uiso 1 1 calc R U . . .
C62 C 0.70269(19) 0.5457(3) 0.79807(14) 0.0673(10) Uani 1 1 d . . . . .
H62 H 0.693033 0.492336 0.820420 0.081 Uiso 0.25 1 calc R U P A 2
C63 C 0.75779(15) 0.5495(3) 0.79791(13) 0.0609(9) Uani 1 1 d . . . . .
H63 H 0.786373 0.500125 0.819930 0.073 Uiso 1 1 calc R U . . .
C64 C 0.77172(15) 0.6252(3) 0.76576(13) 0.0572(8) Uani 1 1 d . . . . .
H64 H 0.810160 0.628805 0.764750 0.069 Uiso 1 1 calc R U . . .
C65 C 0.72994(16) 0.6958(3) 0.73493(13) 0.0555(8) Uani 1 1 d . . . . .
H65 H 0.740054 0.748706 0.712653 0.067 Uiso 0.75 1 calc R U P B 1
F14 F 1.0735(3) 0.7848(5) 0.4458(3) 0.0520(13) Uani 0.2 1 d G U P C -1
C66 C 1.0524(2) 0.6926(5) 0.4636(2) 0.0431(10) Uani 0.2 1 d G U P C -1
C67 C 1.0653(3) 0.6792(6) 0.5182(2) 0.0427(12) Uani 0.2 1 d G U P C -1
H67 H 1.088197 0.732667 0.542970 0.051 Uiso 0.2 1 calc R U P C -1
C68 C 1.0437(3) 0.5849(7) 0.5360(2) 0.0496(16) Uani 0.2 1 d G U P C -1
H68 H 1.052066 0.573202 0.573473 0.059 Uiso 0.2 1 calc R U P C -1
C69 C 1.0101(3) 0.5079(6) 0.4994(3) 0.0502(18) Uani 0.2 1 d G U P C -1
H69 H 0.995450 0.443682 0.511806 0.060 Uiso 0.2 1 calc R U P C -1
C70 C 0.9979(3) 0.5245(6) 0.4446(3) 0.0463(16) Uani 0.2 1 d G U P C -1
H70 H 0.974750 0.471675 0.419650 0.056 Uiso 0.2 1 calc R U P C -1
C71 C 1.0193(3) 0.6179(6) 0.4261(2) 0.0420(12) Uani 0.2 1 d G U P C -1
H71 H 1.011408 0.629825 0.388714 0.050 Uiso 0.2 1 calc R U P C -1
F14' F 1.0382(4) 0.8020(10) 0.3371(3) 0.064(3) Uani 0.15 1 d G U P D -2
C66' C 1.0156(3) 0.8283(7) 0.3764(3) 0.0435(13) Uani 0.15 1 d G U P D -2
C67' C 0.9639(3) 0.8860(8) 0.3621(3) 0.0397(15) Uani 0.15 1 d G U P D -2
H67' H 0.944276 0.906881 0.325772 0.048 Uiso 0.15 1 calc R U P D -2
C68' C 0.9414(3) 0.9127(9) 0.4024(4) 0.0359(14) Uani 0.15 1 d G U P D -2
H68' H 0.905889 0.952903 0.393780 0.043 Uiso 0.15 1 calc R U P D -2
C69' C 0.9704(4) 0.8811(9) 0.4553(3) 0.0353(14) Uani 0.15 1 d G U P D -2
H69' H 0.954667 0.899380 0.482636 0.042 Uiso 0.15 1 calc R U P D -2
C70' C 1.0223(4) 0.8226(10) 0.4681(3) 0.0412(11) Uani 0.15 1 d G U P D -2
H70' H 1.042016 0.800837 0.504298 0.049 Uiso 0.15 1 calc R U P D -2
C71' C 1.0457(3) 0.7958(9) 0.4284(3) 0.0428(11) Uani 0.15 1 d G U P D -2
H71' H 1.081376 0.756253 0.436784 0.051 Uiso 0.15 1 calc R U P D -2
F14* F 0.9511(3) 0.7704(8) 0.3697(3) 0.0389(15) Uani 0.15 1 d G U P E -3
C66* C 0.9949(2) 0.7544(6) 0.4173(2) 0.0416(11) Uani 0.15 1 d G U P E -3
C67* C 1.0318(4) 0.6652(7) 0.4215(3) 0.0443(12) Uani 0.15 1 d G U P E -3
H67* H 1.027072 0.615955 0.392050 0.053 Uiso 0.15 1 calc R U P E -3
C68* C 1.0761(4) 0.6494(9) 0.4702(4) 0.0446(12) Uani 0.15 1 d G U P E -3
H68* H 1.102133 0.588248 0.474388 0.054 Uiso 0.15 1 calc R U P E -3
C69* C 1.0827(3) 0.7224(10) 0.5127(3) 0.0422(12) Uani 0.15 1 d G U P E -3
H69* H 1.113180 0.711310 0.545913 0.051 Uiso 0.15 1 calc R U P E -3
C70* C 1.0447(4) 0.8117(9) 0.5069(3) 0.0414(12) Uani 0.15 1 d G U P E -3
H70* H 1.049401 0.861655 0.536068 0.050 Uiso 0.15 1 calc R U P E -3
C71* C 0.9999(3) 0.8284(7) 0.4586(3) 0.0386(12) Uani 0.15 1 d G U P E -3
H71* H 0.973526 0.888964 0.454267 0.046 Uiso 0.15 1 calc R U P E -3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Fe2 2.3953(4) . ?
Fe1 P1 2.3003(5) . ?
Fe1 N1 1.9995(15) . ?
Fe1 N2 1.8741(15) . ?
Fe1 N3 1.9875(15) . ?
Fe1 C33 1.8072(19) . ?
Fe2 N4 2.1678(16) . ?
Fe2 N5 2.0659(16) . ?
Fe2 N6 2.1980(16) . ?
Fe2 C33 2.2130(19) . ?
P1 C53 1.8246(18) . ?
P1 C54 1.835(2) . ?
P1 C74 1.8354(19) . ?
N1 C1 1.313(2) . ?
N1 C20 1.481(2) . ?
N2 C2 1.358(2) . ?
N2 C6 1.362(2) . ?
N3 C7 1.317(2) . ?
N3 C8 1.483(2) . ?
N4 C10 1.475(2) . ?
N4 C11 1.288(3) . ?
N5 C12 1.337(2) . ?
N5 C16 1.340(2) . ?
N6 C17 1.288(3) . ?
N6 C18 1.477(2) . ?
C1 C2 1.456(2) . ?
C1 C21 1.508(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.399(3) . ?
C4 C5 1.393(3) . ?
C4 C22 1.524(3) . ?
C5 C6 1.385(3) . ?
C6 C7 1.452(3) . ?
C7 C26 1.497(3) . ?
C8 C9 1.529(3) . ?
C9 C10 1.527(3) . ?
C11 C12 1.490(3) . ?
C11 C27 1.501(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.403(3) . ?
C14 C28 1.534(3) . ?
C15 C16 1.392(3) . ?
C16 C17 1.494(2) . ?
C17 C32 1.497(3) . ?
C18 C19 1.517(3) . ?
C19 C20 1.518(3) . ?
C22 C23 1.532(4) . ?
C22 C24 1.534(3) . ?
C22 C25 1.533(4) . ?
C28 C29 1.530(3) . ?
C28 C30 1.525(3) . ?
C28 C31 1.538(3) . ?
C33 C34 1.348(3) . ?
C34 C35 1.497(3) . ?
C34 C41 1.481(3) . ?
C35 C36 1.395(3) . ?
C35 C40 1.388(3) . ?
C36 C37 1.392(4) . ?
C37 C38 1.370(4) . ?
C38 C39 1.383(4) . ?
C39 C40 1.391(3) . ?
C41 C42 1.409(3) . ?
C41 C46 1.395(3) . ?
C42 C43 1.379(4) . ?
C43 C44 1.393(4) . ?
C44 C45 1.374(4) . ?
C45 C46 1.396(4) . ?
C47 C76 1.383(3) . ?
C47 C77 1.396(3) . ?
C48 C49 1.393(3) . ?
C48 C53 1.391(3) . ?
C49 C50 1.390(3) . ?
C50 C51 1.386(3) . ?
C51 C52 1.394(3) . ?
C52 C53 1.402(3) . ?
C54 C55 1.404(3) . ?
C54 C59 1.393(3) . ?
C55 C56 1.389(3) . ?
C56 C57 1.388(3) . ?
C57 C58 1.384(3) . ?
C58 C59 1.387(3) . ?
C74 C75 1.393(3) . ?
C74 C79 1.403(3) . ?
C75 C77 1.392(3) . ?
C76 C79 1.389(3) . ?
P2 F1 1.6022(14) . ?
P2 F2 1.5988(15) . ?
P2 F3 1.6020(15) . ?
P2 F4 1.5963(14) . ?
P2 F5 1.5917(15) . ?
P2 F6 1.6065(14) . ?
P3 F7 1.5889(17) . ?
P3 F8 1.6007(17) . ?
P3 F9 1.5781(19) . ?
P3 F10 1.5962(16) . ?
P3 F11 1.6041(18) . ?
P3 F12 1.5986(15) . ?
F13 C62 1.342(5) . ?
F13* C65 1.202(9) . ?
C60 C61 1.366(5) . ?
C60 C65 1.369(5) . ?
C61 C62 1.391(5) . ?
C62 C63 1.349(6) . ?
C63 C64 1.358(5) . ?
C64 C65 1.365(5) . ?
F14 C66 1.3643 . ?
C66 C67 1.3770 . ?
C66 C71 1.3769 . ?
C67 C68 1.3895 . ?
C68 C69 1.3876 . ?
C69 C70 1.3884 . ?
C70 C71 1.3887 . ?
F14' C66' 1.3628 . ?
C66' C67' 1.3777 . ?
C66' C71' 1.3769 . ?
C67' C68' 1.3887 . ?
C68' C69' 1.3885 . ?
C69' C70' 1.3887 . ?
C70' C71' 1.3888 . ?
F14* C66* 1.3642 . ?
C66* C67* 1.3773 . ?
C66* C71* 1.3765 . ?
C67* C68* 1.3886 . ?
C68* C69* 1.3881 . ?
C69* C70* 1.3883 . ?
C70* C71* 1.3883 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 Fe2 168.593(18) . . ?
N1 Fe1 Fe2 87.14(5) . . ?
N1 Fe1 P1 91.71(5) . . ?
N2 Fe1 Fe2 94.31(5) . . ?
N2 Fe1 P1 96.62(5) . . ?
N2 Fe1 N1 79.07(6) . . ?
N2 Fe1 N3 79.23(6) . . ?
N3 Fe1 Fe2 90.32(5) . . ?
N3 Fe1 P1 94.93(5) . . ?
N3 Fe1 N1 157.89(6) . . ?
C33 Fe1 Fe2 61.69(6) . . ?
C33 Fe1 P1 107.60(6) . . ?
C33 Fe1 N1 102.21(7) . . ?
C33 Fe1 N2 155.65(8) . . ?
C33 Fe1 N3 95.84(7) . . ?
N4 Fe2 Fe1 106.49(4) . . ?
N4 Fe2 N6 142.60(6) . . ?
N4 Fe2 C33 103.42(6) . . ?
N5 Fe2 Fe1 121.58(5) . . ?
N5 Fe2 N4 74.01(6) . . ?
N5 Fe2 N6 73.50(6) . . ?
N5 Fe2 C33 166.67(7) . . ?
N6 Fe2 Fe1 106.03(4) . . ?
N6 Fe2 C33 112.37(6) . . ?
C33 Fe2 Fe1 45.97(5) . . ?
C53 P1 Fe1 118.53(6) . . ?
C53 P1 C54 102.96(9) . . ?
C53 P1 C74 100.88(9) . . ?
C54 P1 Fe1 110.06(6) . . ?
C54 P1 C74 105.56(9) . . ?
C74 P1 Fe1 117.18(6) . . ?
C1 N1 Fe1 115.84(12) . . ?
C1 N1 C20 117.98(15) . . ?
C20 N1 Fe1 126.13(12) . . ?
C2 N2 Fe1 120.43(12) . . ?
C2 N2 C6 119.68(15) . . ?
C6 N2 Fe1 119.76(12) . . ?
C7 N3 Fe1 116.20(12) . . ?
C7 N3 C8 118.45(15) . . ?
C8 N3 Fe1 125.33(12) . . ?
C10 N4 Fe2 122.10(13) . . ?
C11 N4 Fe2 116.83(13) . . ?
C11 N4 C10 120.68(17) . . ?
C12 N5 Fe2 119.17(13) . . ?
C12 N5 C16 120.12(16) . . ?
C16 N5 Fe2 119.82(12) . . ?
C17 N6 Fe2 116.66(12) . . ?
C17 N6 C18 118.90(16) . . ?
C18 N6 Fe2 124.28(13) . . ?
N1 C1 C2 113.99(16) . . ?
N1 C1 C21 125.63(17) . . ?
C2 C1 C21 120.37(16) . . ?
N2 C2 C1 110.58(15) . . ?
N2 C2 C3 120.89(17) . . ?
C3 C2 C1 128.47(17) . . ?
C2 C3 C4 120.24(17) . . ?
C3 C4 C22 121.53(18) . . ?
C5 C4 C3 117.67(17) . . ?
C5 C4 C22 120.75(17) . . ?
C6 C5 C4 120.47(17) . . ?
N2 C6 C5 121.00(17) . . ?
N2 C6 C7 111.00(16) . . ?
C5 C6 C7 128.00(17) . . ?
N3 C7 C6 113.43(16) . . ?
N3 C7 C26 126.54(17) . . ?
C6 C7 C26 120.01(16) . . ?
N3 C8 C9 114.61(16) . . ?
C10 C9 C8 115.59(16) . . ?
N4 C10 C9 112.79(16) . . ?
N4 C11 C12 114.84(17) . . ?
N4 C11 C27 127.33(18) . . ?
C12 C11 C27 117.80(17) . . ?
N5 C12 C11 112.71(17) . . ?
N5 C12 C13 121.74(18) . . ?
C13 C12 C11 125.50(17) . . ?
C12 C13 C14 119.78(17) . . ?
C13 C14 C15 117.34(17) . . ?
C13 C14 C28 121.58(17) . . ?
C15 C14 C28 120.95(17) . . ?
C16 C15 C14 119.91(18) . . ?
N5 C16 C15 121.06(17) . . ?
N5 C16 C17 112.62(16) . . ?
C15 C16 C17 126.23(17) . . ?
N6 C17 C16 114.78(16) . . ?
N6 C17 C32 125.59(17) . . ?
C16 C17 C32 119.54(16) . . ?
N6 C18 C19 112.45(16) . . ?
C18 C19 C20 114.18(17) . . ?
N1 C20 C19 114.30(15) . . ?
C4 C22 C23 107.33(19) . . ?
C4 C22 C24 111.50(17) . . ?
C4 C22 C25 110.92(19) . . ?
C23 C22 C24 109.1(2) . . ?
C23 C22 C25 110.0(2) . . ?
C25 C22 C24 108.0(2) . . ?
C14 C28 C31 107.24(17) . . ?
C29 C28 C14 111.51(17) . . ?
C29 C28 C31 107.89(19) . . ?
C30 C28 C14 111.04(17) . . ?
C30 C28 C29 109.9(2) . . ?
C30 C28 C31 109.1(2) . . ?
Fe1 C33 Fe2 72.35(6) . . ?
C34 C33 Fe1 170.08(17) . . ?
C34 C33 Fe2 116.52(15) . . ?
C33 C34 C35 122.18(19) . . ?
C33 C34 C41 121.66(19) . . ?
C41 C34 C35 116.12(17) . . ?
C36 C35 C34 118.8(2) . . ?
C40 C35 C34 122.52(19) . . ?
C40 C35 C36 118.7(2) . . ?
C37 C36 C35 120.6(3) . . ?
C38 C37 C36 120.1(2) . . ?
C37 C38 C39 120.0(2) . . ?
C38 C39 C40 120.3(3) . . ?
C35 C40 C39 120.3(2) . . ?
C42 C41 C34 119.2(2) . . ?
C46 C41 C34 122.74(18) . . ?
C46 C41 C42 118.0(2) . . ?
C43 C42 C41 120.9(2) . . ?
C42 C43 C44 120.0(2) . . ?
C45 C44 C43 120.0(3) . . ?
C44 C45 C46 120.1(2) . . ?
C41 C46 C45 120.8(2) . . ?
C76 C47 C77 119.40(19) . . ?
C53 C48 C49 120.43(19) . . ?
C50 C49 C48 119.7(2) . . ?
C51 C50 C49 120.30(19) . . ?
C50 C51 C52 120.24(19) . . ?
C51 C52 C53 119.70(19) . . ?
C48 C53 P1 119.19(14) . . ?
C48 C53 C52 119.60(17) . . ?
C52 C53 P1 120.75(15) . . ?
C55 C54 P1 117.46(14) . . ?
C59 C54 P1 124.13(15) . . ?
C59 C54 C55 118.06(18) . . ?
C56 C55 C54 120.71(18) . . ?
C57 C56 C55 120.4(2) . . ?
C58 C57 C56 119.3(2) . . ?
C57 C58 C59 120.5(2) . . ?
C58 C59 C54 121.0(2) . . ?
C75 C74 P1 120.66(15) . . ?
C75 C74 C79 118.33(18) . . ?
C79 C74 P1 120.94(15) . . ?
C77 C75 C74 120.65(19) . . ?
C47 C76 C79 120.32(19) . . ?
C75 C77 C47 120.4(2) . . ?
C76 C79 C74 120.92(19) . . ?
F1 P2 F3 179.47(9) . . ?
F1 P2 F6 89.89(8) . . ?
F2 P2 F1 89.28(9) . . ?
F2 P2 F3 90.99(10) . . ?
F2 P2 F6 89.48(8) . . ?
F3 P2 F6 89.66(8) . . ?
F4 P2 F1 90.85(9) . . ?
F4 P2 F2 90.15(8) . . ?
F4 P2 F3 89.60(8) . . ?
F4 P2 F6 179.16(9) . . ?
F5 P2 F1 90.21(9) . . ?
F5 P2 F2 179.09(10) . . ?
F5 P2 F3 89.51(9) . . ?
F5 P2 F4 90.61(8) . . ?
F5 P2 F6 89.77(9) . . ?
F7 P3 F8 90.19(9) . . ?
F7 P3 F10 90.32(10) . . ?
F7 P3 F11 89.22(12) . . ?
F7 P3 F12 178.41(13) . . ?
F8 P3 F11 89.07(11) . . ?
F9 P3 F7 91.81(13) . . ?
F9 P3 F8 91.24(12) . . ?
F9 P3 F10 90.43(11) . . ?
F9 P3 F11 178.92(13) . . ?
F9 P3 F12 89.64(10) . . ?
F10 P3 F8 178.23(12) . . ?
F10 P3 F11 89.25(10) . . ?
F10 P3 F12 90.33(9) . . ?
F12 P3 F8 89.11(8) . . ?
F12 P3 F11 89.33(9) . . ?
C61 C60 C65 118.6(3) . . ?
C60 C61 C62 118.2(3) . . ?
F13 C62 C61 122.3(4) . . ?
F13 C62 C63 115.1(4) . . ?
C63 C62 C61 122.6(3) . . ?
C62 C63 C64 118.9(3) . . ?
C63 C64 C65 119.3(3) . . ?
F13* C65 C60 135.2(6) . . ?
F13* C65 C64 102.3(6) . . ?
C64 C65 C60 122.4(3) . . ?
F14 C66 C67 118.3 . . ?
F14 C66 C71 118.3 . . ?
C71 C66 C67 123.4 . . ?
C66 C67 C68 117.9 . . ?
C69 C68 C67 120.4 . . ?
C68 C69 C70 120.1 . . ?
C69 C70 C71 120.4 . . ?
C66 C71 C70 117.9 . . ?
F14' C66' C67' 118.3 . . ?
F14' C66' C71' 118.3 . . ?
C71' C66' C67' 123.4 . . ?
C66' C67' C68' 117.9 . . ?
C69' C68' C67' 120.4 . . ?
C68' C69' C70' 120.0 . . ?
C69' C70' C71' 120.4 . . ?
C66' C71' C70' 117.9 . . ?
F14* C66* C67* 118.3 . . ?
F14* C66* C71* 118.3 . . ?
C71* C66* C67* 123.4 . . ?
C66* C67* C68* 117.9 . . ?
C69* C68* C67* 120.4 . . ?
C68* C69* C70* 120.1 . . ?
C69* C70* C71* 120.4 . . ?
C66* C71* C70* 117.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.454
_oxdiff_exptl_absorpt_empirical_full_min 0.648
