# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_deh288
_database_code_depnum_ccdc_archive 'CCDC 2487856'
loop_
_audit_author_name
_audit_author_address
'David Herbert'
;University of Manitoba
Canada
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2025-10-24 downloaded from the CCDC.
;
_audit_creation_date             2025-01-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H38 N2 P2, 1.5[C5H12]'
_chemical_formula_sum            'C52 H38 N2 P2'
_chemical_formula_weight         752.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3919(6)
_cell_length_b                   14.2984(9)
_cell_length_c                   17.6937(11)
_cell_angle_alpha                80.538(2)
_cell_angle_beta                 80.003(2)
_cell_angle_gamma                76.315(2)
_cell_volume                     2254.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0948 before and 0.0794 after correction.
The Ratio of minimum to maximum transmission is 0.8649.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50409
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.074
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Quest ECO CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7342
_reflns_number_total             9831
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         9831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0788
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+4.5520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C13(H13), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C29(H29), C30(H30), C31(H31), C32(H32), C37(H37), C39(H39), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51),
  C52(H52)
2.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C40(H40a,H40b,H40c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6210(3) 0.8497(2) 0.36211(16) 0.0205(6) Uani 1 1 d . . . . .
C2 C 0.6775(3) 0.9235(2) 0.38775(17) 0.0219(6) Uani 1 1 d . . . . .
C3 C 0.6701(4) 0.9323(2) 0.46629(17) 0.0271(7) Uani 1 1 d . . . . .
H3 H 0.630095 0.887125 0.504775 0.032 Uiso 1 1 calc R . . . .
C4 C 0.7197(4) 1.0050(3) 0.48804(19) 0.0340(8) Uani 1 1 d . . . . .
H4 H 0.714738 1.009878 0.541381 0.041 Uiso 1 1 calc R . . . .
C5 C 0.7773(4) 1.0717(3) 0.4322(2) 0.0375(8) Uani 1 1 d . . . . .
H5 H 0.810965 1.122406 0.447589 0.045 Uiso 1 1 calc R . . . .
C6 C 0.7861(4) 1.0649(2) 0.35478(18) 0.0319(7) Uani 1 1 d . . . . .
H6 H 0.826289 1.110755 0.317109 0.038 Uiso 1 1 calc R . . . .
C7 C 0.7364(3) 0.9911(2) 0.33109(17) 0.0230(6) Uani 1 1 d . . . . .
C8 C 0.7404(3) 0.9825(2) 0.25028(16) 0.0218(6) Uani 1 1 d . . . . .
C9 C 0.6858(3) 0.9060(2) 0.23317(16) 0.0197(6) Uani 1 1 d . . . . .
C10 C 0.6895(3) 0.8923(2) 0.15516(16) 0.0224(6) Uani 1 1 d . . . . .
C11 C 0.7415(3) 0.9577(2) 0.09686(17) 0.0269(7) Uani 1 1 d . . . . .
H11 H 0.743388 0.949250 0.044517 0.032 Uiso 1 1 calc R . . . .
C12 C 0.7918(3) 1.0365(2) 0.11282(18) 0.0280(7) Uani 1 1 d . . . . .
C13 C 0.7918(3) 1.0467(2) 0.18899(17) 0.0264(7) Uani 1 1 d . . . . .
H13 H 0.827878 1.098984 0.200129 0.032 Uiso 1 1 calc R . . . .
C14 C 0.8466(4) 1.1073(3) 0.0478(2) 0.0409(9) Uani 1 1 d . . . . .
H14A H 0.951262 1.082130 0.029664 0.061 Uiso 1 1 calc GR . . . .
H14B H 0.835174 1.169920 0.066379 0.061 Uiso 1 1 calc GR . . . .
H14C H 0.788891 1.115886 0.005064 0.061 Uiso 1 1 calc GR . . . .
C15 C 0.6836(4) 0.7858(2) 0.03421(18) 0.0288(7) Uani 1 1 d . . . . .
C16 C 0.5867(4) 0.8240(3) -0.01900(19) 0.0371(8) Uani 1 1 d . . . . .
H16 H 0.487963 0.855239 -0.001793 0.045 Uiso 1 1 calc R . . . .
C17 C 0.6314(5) 0.8175(3) -0.0971(2) 0.0462(10) Uani 1 1 d . . . . .
H17 H 0.562918 0.843577 -0.132775 0.055 Uiso 1 1 calc R . . . .
C18 C 0.7728(5) 0.7740(3) -0.1231(2) 0.0509(11) Uani 1 1 d . . . . .
H18 H 0.802357 0.769149 -0.176723 0.061 Uiso 1 1 calc R . . . .
C19 C 0.8729(5) 0.7372(3) -0.0716(2) 0.0594(12) Uani 1 1 d . . . . .
H19 H 0.972386 0.708335 -0.089570 0.071 Uiso 1 1 calc R . . . .
C20 C 0.8275(4) 0.7424(3) 0.0066(2) 0.0509(11) Uani 1 1 d . . . . .
H20 H 0.896357 0.715775 0.042106 0.061 Uiso 1 1 calc R . . . .
C21 C 0.4339(3) 0.8189(2) 0.15013(16) 0.0245(6) Uani 1 1 d . . . . .
C22 C 0.3541(4) 0.9137(2) 0.14837(18) 0.0299(7) Uani 1 1 d . . . . .
H22 H 0.404930 0.965281 0.141195 0.036 Uiso 1 1 calc R . . . .
C23 C 0.2005(4) 0.9342(3) 0.1570(2) 0.0386(8) Uani 1 1 d . . . . .
H23 H 0.146912 0.999554 0.156154 0.046 Uiso 1 1 calc R . . . .
C24 C 0.1254(4) 0.8603(3) 0.1667(2) 0.0410(9) Uani 1 1 d . . . . .
H24 H 0.020331 0.874348 0.172456 0.049 Uiso 1 1 calc R . . . .
C25 C 0.2041(4) 0.7658(3) 0.1680(2) 0.0426(9) Uani 1 1 d . . . . .
H25 H 0.153039 0.714373 0.174531 0.051 Uiso 1 1 calc R . . . .
C26 C 0.3566(4) 0.7453(3) 0.1600(2) 0.0355(8) Uani 1 1 d . . . . .
H26 H 0.409538 0.679787 0.161246 0.043 Uiso 1 1 calc R . . . .
C27 C 0.5514(3) 0.7780(2) 0.41930(15) 0.0200(6) Uani 1 1 d . . . . .
C28 C 0.4006(3) 0.7711(2) 0.41773(16) 0.0216(6) Uani 1 1 d . . . . .
C29 C 0.3093(3) 0.8344(2) 0.36734(17) 0.0266(7) Uani 1 1 d . . . . .
H29 H 0.348531 0.881561 0.330620 0.032 Uiso 1 1 calc R . . . .
C30 C 0.1647(4) 0.8291(2) 0.37051(18) 0.0308(7) Uani 1 1 d . . . . .
H30 H 0.103177 0.873924 0.337640 0.037 Uiso 1 1 calc R . . . .
C31 C 0.1080(4) 0.7573(3) 0.42232(19) 0.0322(7) Uani 1 1 d . . . . .
H31 H 0.007918 0.753072 0.424255 0.039 Uiso 1 1 calc R . . . .
C32 C 0.1961(3) 0.6932(2) 0.47019(18) 0.0268(7) Uani 1 1 d . . . . .
H32 H 0.157057 0.643524 0.503979 0.032 Uiso 1 1 calc R . . . .
C33 C 0.3430(3) 0.6993(2) 0.47033(16) 0.0228(6) Uani 1 1 d . . . . .
C34 C 0.4372(3) 0.6369(2) 0.52289(16) 0.0210(6) Uani 1 1 d . . . . .
C35 C 0.5799(3) 0.6531(2) 0.52073(16) 0.0206(6) Uani 1 1 d . . . . .
C36 C 0.6732(3) 0.5980(2) 0.57407(16) 0.0212(6) Uani 1 1 d . . . . .
C37 C 0.6247(3) 0.5240(2) 0.62529(17) 0.0240(6) Uani 1 1 d . . . . .
H37 H 0.687850 0.485448 0.660409 0.029 Uiso 1 1 calc R . . . .
C38 C 0.4851(3) 0.5048(2) 0.62660(17) 0.0244(6) Uani 1 1 d . . . . .
C39 C 0.3927(3) 0.5612(2) 0.57669(17) 0.0241(6) Uani 1 1 d . . . . .
H39 H 0.296991 0.548999 0.578423 0.029 Uiso 1 1 calc R . . . .
C40 C 0.4376(4) 0.4242(3) 0.6846(2) 0.0349(8) Uani 1 1 d . . . . .
H40A H 0.524029 0.371835 0.693241 0.052 Uiso 1 1 calc GR . . . .
H40B H 0.364978 0.399010 0.664665 0.052 Uiso 1 1 calc GR . . . .
H40C H 0.392964 0.449320 0.733550 0.052 Uiso 1 1 calc GR . . . .
C41 C 0.9246(3) 0.5439(2) 0.65203(18) 0.0252(6) Uani 1 1 d . . . . .
C42 C 0.9059(4) 0.5595(3) 0.7285(2) 0.0404(9) Uani 1 1 d . . . . .
H42 H 0.848465 0.619239 0.744002 0.048 Uiso 1 1 calc R . . . .
C43 C 0.9715(5) 0.4876(3) 0.7830(2) 0.0531(11) Uani 1 1 d . . . . .
H43 H 0.958507 0.498533 0.835499 0.064 Uiso 1 1 calc R . . . .
C44 C 1.0546(4) 0.4012(3) 0.7613(3) 0.0474(10) Uani 1 1 d . . . . .
H44 H 1.099798 0.352811 0.798549 0.057 Uiso 1 1 calc R . . . .
C45 C 1.0723(4) 0.3847(3) 0.6861(3) 0.0445(9) Uani 1 1 d . . . . .
H45 H 1.127764 0.324172 0.671287 0.053 Uiso 1 1 calc R . . . .
C46 C 1.0097(4) 0.4557(2) 0.6315(2) 0.0333(7) Uani 1 1 d . . . . .
H46 H 1.024972 0.444233 0.578974 0.040 Uiso 1 1 calc R . . . .
C47 C 0.7812(3) 0.7412(2) 0.62388(17) 0.0238(6) Uani 1 1 d . . . . .
C48 C 0.6373(4) 0.7675(2) 0.66082(19) 0.0315(7) Uani 1 1 d . . . . .
H48 H 0.567554 0.729297 0.659876 0.038 Uiso 1 1 calc R . . . .
C49 C 0.5948(4) 0.8488(3) 0.69898(19) 0.0381(8) Uani 1 1 d . . . . .
H49 H 0.496108 0.866276 0.724057 0.046 Uiso 1 1 calc R . . . .
C50 C 0.6951(5) 0.9049(3) 0.7008(2) 0.0422(9) Uani 1 1 d . . . . .
H50 H 0.665741 0.960823 0.726960 0.051 Uiso 1 1 calc R . . . .
C51 C 0.8376(5) 0.8792(3) 0.6646(2) 0.0446(9) Uani 1 1 d . . . . .
H51 H 0.906985 0.917358 0.666089 0.054 Uiso 1 1 calc R . . . .
C52 C 0.8812(4) 0.7980(2) 0.6258(2) 0.0341(8) Uani 1 1 d . . . . .
H52 H 0.979888 0.781239 0.600522 0.041 Uiso 1 1 calc R . . . .
N1 N 0.6255(3) 0.84167(18) 0.28939(13) 0.0216(5) Uani 1 1 d . . . . .
N2 N 0.6347(3) 0.72423(18) 0.46890(13) 0.0211(5) Uani 1 1 d . . . . .
P1 P 0.63559(9) 0.78230(6) 0.13965(4) 0.02409(19) Uani 1 1 d . . . . .
P2 P 0.84866(8) 0.63277(6) 0.57419(4) 0.02224(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.452(4) . ?
C1 C27 1.500(4) . ?
C1 N1 1.303(4) . ?
C2 C3 1.404(4) . ?
C2 C7 1.409(4) . ?
C3 C4 1.368(4) . ?
C4 C5 1.388(5) . ?
C5 C6 1.377(5) . ?
C6 C7 1.398(4) . ?
C7 C8 1.448(4) . ?
C8 C9 1.406(4) . ?
C8 C13 1.398(4) . ?
C9 C10 1.419(4) . ?
C9 N1 1.381(4) . ?
C10 C11 1.379(4) . ?
C10 P1 1.836(3) . ?
C11 C12 1.406(4) . ?
C12 C13 1.380(4) . ?
C12 C14 1.507(4) . ?
C15 C16 1.381(5) . ?
C15 C20 1.387(5) . ?
C15 P1 1.837(3) . ?
C16 C17 1.384(5) . ?
C17 C18 1.361(6) . ?
C18 C19 1.378(6) . ?
C19 C20 1.384(5) . ?
C21 C22 1.383(4) . ?
C21 C26 1.386(5) . ?
C21 P1 1.827(3) . ?
C22 C23 1.390(5) . ?
C23 C24 1.376(5) . ?
C24 C25 1.377(6) . ?
C25 C26 1.379(5) . ?
C27 C28 1.447(4) . ?
C27 N2 1.306(4) . ?
C28 C29 1.408(4) . ?
C28 C33 1.409(4) . ?
C29 C30 1.369(4) . ?
C30 C31 1.399(5) . ?
C31 C32 1.368(5) . ?
C32 C33 1.404(4) . ?
C33 C34 1.443(4) . ?
C34 C35 1.407(4) . ?
C34 C39 1.410(4) . ?
C35 C36 1.413(4) . ?
C35 N2 1.385(4) . ?
C36 C37 1.384(4) . ?
C36 P2 1.831(3) . ?
C37 C38 1.398(4) . ?
C38 C39 1.372(4) . ?
C38 C40 1.508(4) . ?
C41 C42 1.383(5) . ?
C41 C46 1.390(4) . ?
C41 P2 1.832(3) . ?
C42 C43 1.395(5) . ?
C43 C44 1.370(6) . ?
C44 C45 1.364(6) . ?
C45 C46 1.379(5) . ?
C47 C48 1.389(4) . ?
C47 C52 1.387(4) . ?
C47 P2 1.836(3) . ?
C48 C49 1.384(5) . ?
C49 C50 1.381(5) . ?
C50 C51 1.372(6) . ?
C51 C52 1.388(5) . ?

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
C2 C1 C27 121.0(2) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 C27 115.9(2) . . ?
C3 C2 C1 122.5(3) . . ?
C3 C2 C7 119.2(3) . . ?
C7 C2 C1 118.2(3) . . ?
C4 C3 C2 120.8(3) . . ?
C3 C4 C5 120.0(3) . . ?
C6 C5 C4 120.5(3) . . ?
C5 C6 C7 120.5(3) . . ?
C2 C7 C8 118.6(3) . . ?
C6 C7 C2 119.0(3) . . ?
C6 C7 C8 122.4(3) . . ?
C9 C8 C7 117.5(3) . . ?
C13 C8 C7 123.9(3) . . ?
C13 C8 C9 118.6(3) . . ?
C8 C9 C10 120.4(3) . . ?
N1 C9 C8 123.1(3) . . ?
N1 C9 C10 116.5(3) . . ?
C9 C10 P1 116.6(2) . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 P1 124.6(2) . . ?
C10 C11 C12 121.8(3) . . ?
C11 C12 C14 120.5(3) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 C14 120.9(3) . . ?
C12 C13 C8 121.9(3) . . ?
C16 C15 C20 117.8(3) . . ?
C16 C15 P1 125.3(3) . . ?
C20 C15 P1 116.8(3) . . ?
C15 C16 C17 120.9(3) . . ?
C18 C17 C16 120.6(4) . . ?
C17 C18 C19 119.8(4) . . ?
C18 C19 C20 119.6(4) . . ?
C19 C20 C15 121.3(4) . . ?
C22 C21 C26 118.3(3) . . ?
C22 C21 P1 124.9(2) . . ?
C26 C21 P1 116.8(3) . . ?
C21 C22 C23 120.6(3) . . ?
C24 C23 C22 120.4(3) . . ?
C23 C24 C25 119.4(3) . . ?
C24 C25 C26 120.3(3) . . ?
C25 C26 C21 121.0(3) . . ?
C28 C27 C1 120.4(2) . . ?
N2 C27 C1 115.9(2) . . ?
N2 C27 C28 123.7(3) . . ?
C29 C28 C27 122.7(3) . . ?
C29 C28 C33 119.2(3) . . ?
C33 C28 C27 118.1(3) . . ?
C30 C29 C28 120.9(3) . . ?
C29 C30 C31 119.8(3) . . ?
C32 C31 C30 120.2(3) . . ?
C31 C32 C33 121.2(3) . . ?
C28 C33 C34 118.4(3) . . ?
C32 C33 C28 118.5(3) . . ?
C32 C33 C34 123.1(3) . . ?
C35 C34 C33 118.2(3) . . ?
C35 C34 C39 118.5(3) . . ?
C39 C34 C33 123.3(3) . . ?
C34 C35 C36 120.5(3) . . ?
N2 C35 C34 122.7(3) . . ?
N2 C35 C36 116.8(3) . . ?
C35 C36 P2 117.6(2) . . ?
C37 C36 C35 118.6(3) . . ?
C37 C36 P2 123.7(2) . . ?
C36 C37 C38 121.6(3) . . ?
C37 C38 C40 119.1(3) . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 C40 121.5(3) . . ?
C38 C39 C34 121.3(3) . . ?
C42 C41 C46 118.4(3) . . ?
C42 C41 P2 124.6(3) . . ?
C46 C41 P2 116.9(2) . . ?
C41 C42 C43 119.9(4) . . ?
C44 C43 C42 120.5(4) . . ?
C45 C44 C43 120.0(4) . . ?
C44 C45 C46 120.1(4) . . ?
C45 C46 C41 121.0(3) . . ?
C48 C47 P2 123.4(2) . . ?
C52 C47 C48 118.9(3) . . ?
C52 C47 P2 117.7(2) . . ?
C49 C48 C47 120.4(3) . . ?
C50 C49 C48 120.4(3) . . ?
C51 C50 C49 119.5(3) . . ?
C50 C51 C52 120.6(3) . . ?
C47 C52 C51 120.2(3) . . ?
C1 N1 C9 119.4(2) . . ?
C27 N2 C35 118.9(2) . . ?
C10 P1 C15 101.21(14) . . ?
C21 P1 C10 102.56(14) . . ?
C21 P1 C15 101.53(14) . . ?
C36 P2 C41 101.01(13) . . ?
C36 P2 C47 100.00(14) . . ?
C41 P2 C47 100.88(14) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.490 0.500 0.000 452.8 123.4 '3 pentane'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_deh664_ortho85
_database_code_depnum_ccdc_archive 'CCDC 2487857'
loop_
_audit_author_name
_audit_author_address
'David Herbert'
;University of Manitoba
Canada
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2025-10-24 downloaded from the CCDC.
;
_audit_creation_date             2025-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H35 Fe N4 P2, 2(C F3 O3 S), C2 H3 N, 1[C2H3N]'
_chemical_formula_sum            'C62 H41 F6 Fe N6 O6 P2 S2'
_chemical_formula_weight         1261.92
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.553(4)
_cell_length_b                   17.050(5)
_cell_length_c                   27.154(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5812(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9515
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1020 before and 0.0802 after correction.
The Ratio of minimum to maximum transmission is 0.6174.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            65845
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.763
_diffrn_reflns_theta_max         24.763
_diffrn_reflns_theta_min         2.512
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8046
_reflns_number_total             9932
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         9932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0820
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1265P)²+13.2754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2316
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.70(4)
 0.30(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(F1) = Uanis(F2) = Uanis(F3) = Uanis(F6) = Uanis(F5) = Uanis(F4)
Uanis(C58) = Uanis(C57)
4.a Aromatic/amide H refined with riding coordinates:
 C46(H46), C29(H29), C30(H30), C37(H37), C11(H11), C3(H3), C45(H45), C42(H42),
 C4(H4), C39(H39), C31(H31), C5(H5), C13(H13), C32(H32), C6(H6), C20(H20),
 C26(H26), C52(H52), C43(H43), C48(H48), C16(H16), C50(H50), C24(H24), C25(H25),
  C51(H51), C49(H49), C22(H22), C18(H18), C44(H44), C17(H17), C19(H19), C23(H23)
4.b Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C54(H54A,H54B,H54C), C14(H14A,H14B,H14C), C60(H60A,H60B,
 H60C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.57503(10) 0.66688(8) 0.65542(5) 0.0299(3) Uani 1 1 d . . . . .
P2 P 0.70228(19) 0.62331(15) 0.60441(9) 0.0327(6) Uani 1 1 d . . . . .
P1 P 0.6426(2) 0.76274(15) 0.70298(9) 0.0348(6) Uani 1 1 d . . . . .
S2 S 0.8375(4) 0.2192(2) 0.55706(14) 0.0794(12) Uani 1 1 d . . . . .
N2 N 0.4820(6) 0.5928(4) 0.6206(3) 0.0298(17) Uani 1 1 d . . . . .
N4 N 0.6159(6) 0.5883(5) 0.7024(3) 0.0355(19) Uani 1 1 d . . . . .
N1 N 0.4459(6) 0.6795(4) 0.6943(3) 0.0304(17) Uani 1 1 d . . . . .
C46 C 0.8616(8) 0.5858(6) 0.6708(4) 0.043(2) Uani 1 1 d . . . . .
H46 H 0.852657 0.638580 0.681325 0.051 Uiso 1 1 calc R U . . .
S1 S 0.6961(8) 0.6777(4) 0.3573(3) 0.197(5) Uani 1 1 d . . . . .
N3 N 0.5298(6) 0.7466(5) 0.6106(3) 0.0358(19) Uani 1 1 d . . . . .
C35 C 0.5128(8) 0.5580(6) 0.5775(3) 0.034(2) Uani 1 1 d . . . . .
C29 C 0.1886(8) 0.5775(6) 0.6140(4) 0.039(2) Uani 1 1 d . . . . .
H29 H 0.168826 0.607145 0.642223 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4397(7) 0.5159(5) 0.5487(3) 0.032(2) Uani 1 1 d . . . . .
C10 C 0.5294(7) 0.7752(6) 0.7445(3) 0.031(2) Uani 1 1 d . . . . .
C41 C 0.7998(7) 0.5577(6) 0.6311(3) 0.031(2) Uani 1 1 d . . . . .
C30 C 0.1114(8) 0.5503(6) 0.5820(4) 0.045(3) Uani 1 1 d . . . . .
H30 H 0.038411 0.561371 0.587996 0.054 Uiso 1 1 calc R U . . .
C27 C 0.3823(7) 0.5911(5) 0.6364(3) 0.0270(19) Uani 1 1 d . . . . .
C1 C 0.3677(7) 0.6283(5) 0.6850(3) 0.0261(18) Uani 1 1 d . . . . .
C37 C 0.6536(9) 0.5276(7) 0.5202(4) 0.046(3) Uani 1 1 d . . . . .
H37 H 0.725258 0.533876 0.509694 0.055 Uiso 1 1 calc R U . . .
C55 C 0.6412(9) 0.5403(7) 0.7290(4) 0.046(3) Uani 1 1 d . . . . .
C11 C 0.5304(8) 0.8236(6) 0.7860(4) 0.040(2) Uani 1 1 d . . . . .
H11 H 0.590970 0.855110 0.792820 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2337(7) 0.5373(6) 0.7209(4) 0.036(2) Uani 1 1 d . . . . .
H3 H 0.243274 0.501877 0.694310 0.044 Uiso 1 1 calc R U . . .
C45 C 0.9339(9) 0.5393(7) 0.6945(4) 0.047(3) Uani 1 1 d . . . . .
H45 H 0.975949 0.559302 0.720706 0.057 Uiso 1 1 calc R U . . .
C42 C 0.8133(8) 0.4801(6) 0.6173(4) 0.038(2) Uani 1 1 d . . . . .
H42 H 0.772198 0.459623 0.590854 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3560(8) 0.7219(6) 0.7691(3) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.1634(9) 0.5189(7) 0.7599(4) 0.044(3) Uani 1 1 d . . . . .
H4 H 0.126590 0.470251 0.760199 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2976(7) 0.5610(5) 0.6046(3) 0.0319(19) Uani 1 1 d . . . . .
C36 C 0.6199(8) 0.5637(6) 0.5639(3) 0.035(2) Uani 1 1 d . . . . .
C39 C 0.4774(9) 0.4778(7) 0.5063(3) 0.044(3) Uani 1 1 d . . . . .
H39 H 0.429339 0.447872 0.486951 0.052 Uiso 1 1 calc R U . . .
C31 C 0.1413(9) 0.5058(6) 0.5402(4) 0.046(3) Uani 1 1 d . . . . .
H31 H 0.087702 0.484743 0.519387 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1488(8) 0.5713(6) 0.7971(4) 0.041(2) Uani 1 1 d . . . . .
H5 H 0.098394 0.559495 0.822106 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4425(8) 0.7265(6) 0.7367(3) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.2800(7) 0.6584(6) 0.7631(3) 0.037(2) Uani 1 1 d . . . . .
C33 C 0.3270(7) 0.5218(5) 0.5605(3) 0.032(2) Uani 1 1 d . . . . .
C15 C 0.7547(8) 0.7444(6) 0.7448(4) 0.041(2) Uani 1 1 d . . . . .
C13 C 0.3571(8) 0.7747(6) 0.8092(4) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.298013 0.775565 0.831048 0.050 Uiso 1 1 calc R U . . .
C32 C 0.2459(10) 0.4927(7) 0.5295(4) 0.049(3) Uani 1 1 d . . . . .
H32 H 0.264340 0.463778 0.500818 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2894(7) 0.6092(6) 0.7222(3) 0.033(2) Uani 1 1 d . . . . .
C47 C 0.7792(8) 0.6888(6) 0.5649(3) 0.039(2) Uani 1 1 d . . . . .
C6 C 0.2042(8) 0.6404(6) 0.7998(4) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.191663 0.675876 0.826169 0.045 Uiso 1 1 calc R U . . .
C38 C 0.5846(10) 0.4831(7) 0.4920(4) 0.047(3) Uani 1 1 d . . . . .
C20 C 0.8550(9) 0.7740(7) 0.7365(5) 0.055(3) Uani 1 1 d . . . . .
H20 H 0.868248 0.808712 0.709867 0.065 Uiso 1 1 calc R U . . .
C26 C 0.7413(11) 0.8610(8) 0.6368(4) 0.057(3) Uani 1 1 d . . . . .
H26 H 0.784757 0.816670 0.629971 0.069 Uiso 1 1 calc R U . . .
C52 C 0.7253(11) 0.7256(7) 0.5241(4) 0.052(3) Uani 1 1 d . . . . .
H52 H 0.653681 0.713039 0.515984 0.063 Uiso 1 1 calc R U . . .
C56 C 0.6801(10) 0.4826(9) 0.7633(5) 0.070(4) Uani 1 1 d . . . . .
H56A H 0.657548 0.430238 0.752636 0.106 Uiso 1 1 calc R U . . .
H56B H 0.651118 0.493460 0.796095 0.106 Uiso 1 1 calc R U . . .
H56C H 0.758053 0.484823 0.764469 0.106 Uiso 1 1 calc R U . . .
C21 C 0.6667(8) 0.8576(6) 0.6737(4) 0.042(2) Uani 1 1 d . . . . .
C53 C 0.4959(9) 0.7978(7) 0.5884(4) 0.049(3) Uani 1 1 d . . . . .
C12 C 0.4420(8) 0.8257(6) 0.8177(4) 0.042(2) Uani 1 1 d . . . . .
C43 C 0.8832(9) 0.4331(7) 0.6403(4) 0.048(3) Uani 1 1 d . . . . .
H43 H 0.890487 0.380272 0.629746 0.058 Uiso 1 1 calc R U . . .
N5 N 0.7589(12) 0.1251(7) 0.3570(4) 0.080(4) Uani 1 1 d . . . . .
C48 C 0.8829(9) 0.7078(7) 0.5753(4) 0.047(3) Uani 1 1 d . . . . .
H48 H 0.918707 0.681788 0.601460 0.056 Uiso 1 1 calc R U . . .
C16 C 0.7376(9) 0.6947(8) 0.7849(4) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.668317 0.674206 0.790563 0.066 Uiso 1 1 calc R U . . .
F5 F 0.803(2) 0.2757(13) 0.4718(7) 0.207(3) Uani 1 1 d . . . A 1
C50 C 0.8863(13) 0.8004(8) 0.5082(5) 0.068(4) Uani 1 1 d . . . . .
H50 H 0.922348 0.838075 0.488533 0.082 Uiso 1 1 calc R U . . .
O4 O 0.7762(12) 0.1549(7) 0.5472(5) 0.115(4) Uani 1 1 d . . . . .
C24 C 0.6897(13) 0.9958(8) 0.6187(5) 0.069(4) Uani 1 1 d . . . . .
H24 H 0.696024 1.042532 0.599866 0.083 Uiso 1 1 calc R U . . .
C25 C 0.7538(13) 0.9323(9) 0.6083(5) 0.071(4) Uani 1 1 d . . . . .
H25 H 0.805428 0.935273 0.582778 0.085 Uiso 1 1 calc R U . . .
C51 C 0.7825(13) 0.7798(8) 0.4975(5) 0.068(4) Uani 1 1 d . . . . .
H51 H 0.748749 0.804472 0.470295 0.082 Uiso 1 1 calc R U . . .
C49 C 0.9372(11) 0.7657(8) 0.5475(5) 0.066(4) Uani 1 1 d . . . . .
H49 H 1.007832 0.780481 0.555949 0.079 Uiso 1 1 calc R U . . .
F4 F 0.7048(19) 0.3131(11) 0.5412(6) 0.207(3) Uani 1 1 d . . . B 1
C22 C 0.6039(10) 0.9215(7) 0.6835(5) 0.057(3) Uani 1 1 d . . . . .
H22 H 0.551526 0.918139 0.708643 0.068 Uiso 1 1 calc R U . . .
C18 C 0.9188(12) 0.7019(9) 0.8089(6) 0.072(4) Uani 1 1 d . . . . .
H18 H 0.974992 0.687659 0.830505 0.086 Uiso 1 1 calc R U . . .
C44 C 0.9446(9) 0.4596(7) 0.6788(4) 0.053(3) Uani 1 1 d . . . . .
H44 H 0.993396 0.425469 0.694735 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8191(10) 0.6747(9) 0.8164(4) 0.065(4) Uani 1 1 d . . . . .
H17 H 0.805093 0.641408 0.843745 0.078 Uiso 1 1 calc R U . . .
C54 C 0.4631(15) 0.8669(8) 0.5610(6) 0.087(5) Uani 1 1 d . . . . .
H54A H 0.491229 0.863842 0.527366 0.130 Uiso 1 1 calc R U . . .
H54B H 0.490887 0.913978 0.577189 0.130 Uiso 1 1 calc R U . . .
H54C H 0.385178 0.869322 0.559894 0.130 Uiso 1 1 calc R U . . .
C59 C 0.7002(11) 0.1499(7) 0.3825(5) 0.061(3) Uani 1 1 d . . . . .
F6 F 0.8769(18) 0.3560(12) 0.5200(6) 0.207(3) Uani 1 1 d . . . C 1
C14 C 0.4417(9) 0.8819(7) 0.8602(5) 0.056(3) Uani 1 1 d . . . . .
H14A H 0.515240 0.895791 0.868675 0.084 Uiso 1 1 calc R U . . .
H14B H 0.407378 0.857194 0.888670 0.084 Uiso 1 1 calc R U . . .
H14C H 0.402451 0.929367 0.851060 0.084 Uiso 1 1 calc R U . . .
O6 O 0.8604(13) 0.2468(7) 0.6025(4) 0.122(5) Uani 1 1 d . . . . .
C19 C 0.9383(9) 0.7513(9) 0.7689(6) 0.073(5) Uani 1 1 d . . . . .
H19 H 1.008505 0.769985 0.763177 0.087 Uiso 1 1 calc R U . . .
C23 C 0.6151(11) 0.9915(8) 0.6571(7) 0.074(4) Uani 1 1 d . . . . .
H23 H 0.572689 1.035848 0.665206 0.089 Uiso 1 1 calc R U . . .
C60 C 0.6256(13) 0.1836(10) 0.4175(6) 0.089(5) Uani 1 1 d . . . . .
H60A H 0.603862 0.235766 0.406119 0.134 Uiso 1 1 calc R U . . .
H60B H 0.659897 0.188101 0.449784 0.134 Uiso 1 1 calc R U . . .
H60C H 0.562795 0.149758 0.420139 0.134 Uiso 1 1 calc R U . . .
F2 F 0.636(2) 0.5415(12) 0.3432(7) 0.207(3) Uani 1 1 d . . . . .
C40 C 0.6216(11) 0.4413(10) 0.4470(5) 0.078(4) Uani 1 1 d . . . . .
H40A H 0.567747 0.446243 0.421034 0.117 Uiso 1 1 calc R U . . .
H40B H 0.632677 0.385674 0.454590 0.117 Uiso 1 1 calc R U . . .
H40C H 0.688775 0.464375 0.435645 0.117 Uiso 1 1 calc R U . . .
O3 O 0.640(5) 0.7482(10) 0.3522(8) 0.51(4) Uani 1 1 d . . . . .
O5 O 0.9565(15) 0.2120(11) 0.5223(8) 0.175(9) Uani 1 1 d . . . . .
O1 O 0.6658(18) 0.6416(15) 0.4177(5) 0.210(12) Uani 1 1 d . . . . .
F3 F 0.6512(18) 0.6638(12) 0.2837(6) 0.207(3) Uani 1 1 d . . . . .
C58 C 0.789(2) 0.2917(19) 0.5111(19) 0.219(15) Uani 1 1 d . . . . .
F1 F 0.5208(19) 0.6070(13) 0.3573(6) 0.207(3) Uani 1 1 d . . . . .
O2 O 0.7986(16) 0.6535(17) 0.3406(8) 0.234(13) Uani 1 1 d . . . . .
C57 C 0.582(2) 0.5928(18) 0.3174(17) 0.219(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P2 2.241(3) . ?
Fe1 P1 2.249(3) . ?
Fe1 N2 1.963(8) . ?
Fe1 N4 1.921(9) . ?
Fe1 N1 1.946(7) . ?
Fe1 N3 1.911(9) . ?
P2 C41 1.810(10) . ?
P2 C36 1.820(10) . ?
P2 C47 1.825(10) . ?
P1 C10 1.826(9) . ?
P1 C15 1.835(11) . ?
P1 C21 1.827(11) . ?
S2 O4 1.367(12) . ?
S2 O6 1.350(11) . ?
S2 O5 1.77(2) . ?
S2 C58 1.86(4) . ?
N2 C35 1.367(12) . ?
N2 C27 1.323(11) . ?
N4 C55 1.136(13) . ?
N1 C1 1.337(11) . ?
N1 C9 1.404(12) . ?
C46 H46 0.9500 . ?
C46 C41 1.411(13) . ?
C46 C45 1.367(15) . ?
S1 O3 1.40(4) . ?
S1 O1 1.79(2) . ?
S1 F3 2.09(2) . ?
S1 O2 1.42(2) . ?
N3 C53 1.142(14) . ?
C35 C34 1.402(14) . ?
C35 C36 1.398(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(14) . ?
C29 C28 1.420(14) . ?
C34 C39 1.403(14) . ?
C34 C33 1.454(14) . ?
C10 C11 1.397(13) . ?
C10 C9 1.388(14) . ?
C41 C42 1.386(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.414(15) . ?
C27 C1 1.476(12) . ?
C27 C28 1.462(12) . ?
C1 C2 1.448(13) . ?
C37 H37 0.9500 . ?
C37 C36 1.402(14) . ?
C37 C38 1.382(15) . ?
C55 C56 1.440(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(14) . ?
C3 C2 1.411(14) . ?
C45 H45 0.9500 . ?
C45 C44 1.430(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.342(15) . ?
C8 C9 1.400(14) . ?
C8 C7 1.452(14) . ?
C8 C13 1.413(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.359(16) . ?
C28 C33 1.421(13) . ?
C39 H39 0.9500 . ?
C39 C38 1.404(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.363(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(14) . ?
C7 C2 1.396(13) . ?
C7 C6 1.413(14) . ?
C33 C32 1.411(14) . ?
C15 C20 1.374(15) . ?
C15 C16 1.398(17) . ?
C13 H13 0.9500 . ?
C13 C12 1.394(16) . ?
C32 H32 0.9500 . ?
C47 C52 1.441(15) . ?
C47 C48 1.371(16) . ?
C6 H6 0.9500 . ?
C38 C40 1.490(15) . ?
C20 H20 0.9500 . ?
C20 C19 1.42(2) . ?
C26 H26 0.9500 . ?
C26 C21 1.372(15) . ?
C26 C25 1.451(19) . ?
C52 H52 0.9500 . ?
C52 C51 1.376(18) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C21 C22 1.372(16) . ?
C53 C54 1.453(17) . ?
C12 C14 1.500(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.374(16) . ?
N5 C59 1.096(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.418(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(16) . ?
F5 C58 1.11(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.38(2) . ?
C50 C49 1.38(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.38(2) . ?
C24 C23 1.40(2) . ?
C25 H25 0.9500 . ?
C51 H51 0.9500 . ?
C49 H49 0.9500 . ?
F4 C58 1.39(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(18) . ?
C18 H18 0.9500 . ?
C18 C17 1.35(2) . ?
C18 C19 1.40(2) . ?
C44 H44 0.9500 . ?
C17 H17 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C59 C60 1.45(2) . ?
F6 C58 1.57(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19 0.9500 . ?
C23 H23 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
F2 C57 1.31(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
F3 C57 1.75(3) . ?
F1 C57 1.35(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P1 109.08(10) . . ?
N2 Fe1 P2 85.0(2) . . ?
N2 Fe1 P1 165.6(2) . . ?
N4 Fe1 P2 89.4(2) . . ?
N4 Fe1 P1 91.4(2) . . ?
N4 Fe1 N2 91.7(3) . . ?
N4 Fe1 N1 86.5(3) . . ?
N1 Fe1 P2 164.9(2) . . ?
N1 Fe1 P1 85.6(2) . . ?
N1 Fe1 N2 80.6(3) . . ?
N3 Fe1 P2 93.1(2) . . ?
N3 Fe1 P1 87.7(3) . . ?
N3 Fe1 N2 88.5(3) . . ?
N3 Fe1 N4 177.5(3) . . ?
N3 Fe1 N1 91.1(3) . . ?
C41 P2 Fe1 116.0(3) . . ?
C41 P2 C36 106.4(5) . . ?
C41 P2 C47 104.9(5) . . ?
C36 P2 Fe1 98.9(3) . . ?
C36 P2 C47 106.6(4) . . ?
C47 P2 Fe1 122.5(3) . . ?
C10 P1 Fe1 98.4(3) . . ?
C10 P1 C15 103.6(4) . . ?
C10 P1 C21 107.1(5) . . ?
C15 P1 Fe1 121.4(4) . . ?
C21 P1 Fe1 117.1(3) . . ?
C21 P1 C15 107.0(5) . . ?
O4 S2 O5 108.3(8) . . ?
O4 S2 C58 102.6(16) . . ?
O6 S2 O4 125.4(8) . . ?
O6 S2 O5 109.4(10) . . ?
O6 S2 C58 116.8(16) . . ?
O5 S2 C58 87.9(10) . . ?
C35 N2 Fe1 121.6(7) . . ?
C27 N2 Fe1 114.8(6) . . ?
C27 N2 C35 122.3(8) . . ?
C55 N4 Fe1 177.7(9) . . ?
C1 N1 Fe1 115.9(6) . . ?
C1 N1 C9 120.4(8) . . ?
C9 N1 Fe1 122.2(6) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C41 121.7(10) . . ?
O3 S1 O1 106.2(10) . . ?
O3 S1 F3 82.3(15) . . ?
O3 S1 O2 132(2) . . ?
O1 S1 F3 141.1(11) . . ?
O2 S1 O1 112.6(16) . . ?
O2 S1 F3 84.6(11) . . ?
C53 N3 Fe1 171.9(9) . . ?
N2 C35 C34 120.9(9) . . ?
N2 C35 C36 117.9(9) . . ?
C36 C35 C34 121.2(9) . . ?
C30 C29 H29 120.2 . . ?
C30 C29 C28 119.7(10) . . ?
C28 C29 H29 120.2 . . ?
C35 C34 C39 118.2(9) . . ?
C35 C34 C33 118.6(8) . . ?
C39 C34 C33 122.7(9) . . ?
C11 C10 P1 124.1(7) . . ?
C9 C10 P1 116.6(7) . . ?
C9 C10 C11 118.9(9) . . ?
C46 C41 P2 117.8(7) . . ?
C42 C41 P2 124.3(7) . . ?
C42 C41 C46 117.7(9) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(10) . . ?
C31 C30 H30 120.0 . . ?
N2 C27 C1 113.4(8) . . ?
N2 C27 C28 120.3(8) . . ?
C28 C27 C1 126.0(8) . . ?
N1 C1 C27 111.0(7) . . ?
N1 C1 C2 120.9(8) . . ?
C2 C1 C27 127.8(8) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C38 C37 C36 121.4(10) . . ?
N4 C55 C56 175.9(13) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(10) . . ?
C12 C11 H11 119.9 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(9) . . ?
C46 C45 H45 120.9 . . ?
C46 C45 C44 118.3(10) . . ?
C44 C45 H45 120.9 . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.5(10) . . ?
C43 C42 H42 119.2 . . ?
C9 C8 C7 118.7(8) . . ?
C9 C8 C13 116.2(9) . . ?
C13 C8 C7 124.7(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(10) . . ?
C5 C4 H4 120.2 . . ?
C29 C28 C27 121.7(8) . . ?
C29 C28 C33 119.7(8) . . ?
C33 C28 C27 118.2(8) . . ?
C35 C36 P2 115.2(7) . . ?
C35 C36 C37 118.9(9) . . ?
C37 C36 P2 125.9(8) . . ?
C34 C39 H39 119.3 . . ?
C34 C39 C38 121.4(9) . . ?
C38 C39 H39 119.3 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(10) . . ?
C32 C31 H31 119.5 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.5(9) . . ?
C6 C5 H5 118.8 . . ?
C10 C9 N1 116.3(9) . . ?
C10 C9 C8 123.2(9) . . ?
C8 C9 N1 120.5(9) . . ?
C2 C7 C8 118.9(8) . . ?
C2 C7 C6 119.2(9) . . ?
C6 C7 C8 121.6(9) . . ?
C28 C33 C34 118.1(8) . . ?
C32 C33 C34 123.1(9) . . ?
C32 C33 C28 118.8(9) . . ?
C20 C15 P1 122.6(10) . . ?
C20 C15 C16 119.4(11) . . ?
C16 C15 P1 117.9(8) . . ?
C8 C13 H13 118.9 . . ?
C12 C13 C8 122.2(9) . . ?
C12 C13 H13 118.9 . . ?
C31 C32 C33 120.6(10) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C3 C2 C1 121.0(8) . . ?
C7 C2 C1 118.5(9) . . ?
C7 C2 C3 120.0(9) . . ?
C52 C47 P2 118.0(8) . . ?
C48 C47 P2 121.6(8) . . ?
C48 C47 C52 120.1(10) . . ?
C5 C6 C7 119.4(9) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C37 C38 C39 118.8(9) . . ?
C37 C38 C40 121.5(11) . . ?
C39 C38 C40 119.7(10) . . ?
C15 C20 H20 120.9 . . ?
C15 C20 C19 118.3(13) . . ?
C19 C20 H20 120.9 . . ?
C21 C26 H26 120.0 . . ?
C21 C26 C25 119.9(12) . . ?
C25 C26 H26 120.0 . . ?
C47 C52 H52 121.6 . . ?
C51 C52 C47 116.8(13) . . ?
C51 C52 H52 121.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C26 C21 P1 117.9(9) . . ?
C26 C21 C22 120.0(11) . . ?
C22 C21 P1 121.6(8) . . ?
N3 C53 C54 174.2(13) . . ?
C11 C12 C14 119.3(10) . . ?
C13 C12 C11 119.0(9) . . ?
C13 C12 C14 121.6(9) . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.6(11) . . ?
C44 C43 H43 119.2 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.7(12) . . ?
C49 C48 H48 119.6 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(12) . . ?
C17 C16 H16 119.3 . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.4(11) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.1(12) . . ?
C23 C24 H24 120.0 . . ?
C26 C25 H25 120.5 . . ?
C24 C25 C26 119.1(13) . . ?
C24 C25 H25 120.5 . . ?
C52 C51 C50 123.6(13) . . ?
C52 C51 H51 118.2 . . ?
C50 C51 H51 118.2 . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.2(13) . . ?
C50 C49 H49 120.4 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(13) . . ?
C23 C22 H22 119.3 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(13) . . ?
C19 C18 H18 120.4 . . ?
C45 C44 H44 120.4 . . ?
C43 C44 C45 119.1(11) . . ?
C43 C44 H44 120.4 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(14) . . ?
C18 C17 H17 119.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N5 C59 C60 177.9(17) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.1(12) . . ?
C18 C19 H19 119.4 . . ?
C24 C23 H23 120.3 . . ?
C22 C23 C24 119.4(13) . . ?
C22 C23 H23 120.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C57 F3 S1 73.1(17) . . ?
F5 C58 S2 115(2) . . ?
F5 C58 F4 138(5) . . ?
F5 C58 F6 102(2) . . ?
F4 C58 S2 92(2) . . ?
F4 C58 F6 105(3) . . ?
F6 C58 S2 98(3) . . ?
F2 C57 F3 119(2) . . ?
F2 C57 F1 89(3) . . ?
F1 C57 F3 125(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P2 C41 C46 -59.9(8) . . . . ?
Fe1 P2 C41 C42 115.9(8) . . . . ?
Fe1 P2 C36 C35 -4.5(8) . . . . ?
Fe1 P2 C36 C37 172.2(9) . . . . ?
Fe1 P2 C47 C52 -69.8(9) . . . . ?
Fe1 P2 C47 C48 105.2(8) . . . . ?
Fe1 P1 C10 C11 173.4(8) . . . . ?
Fe1 P1 C10 C9 0.9(8) . . . . ?
Fe1 P1 C15 C20 109.3(9) . . . . ?
Fe1 P1 C15 C16 -66.9(9) . . . . ?
Fe1 P1 C21 C26 -64.1(9) . . . . ?
Fe1 P1 C21 C22 107.9(9) . . . . ?
Fe1 N2 C35 C34 -169.1(7) . . . . ?
Fe1 N2 C35 C36 12.9(12) . . . . ?
Fe1 N2 C27 C1 -15.9(9) . . . . ?
Fe1 N2 C27 C28 158.9(7) . . . . ?
Fe1 N1 C1 C27 -19.5(9) . . . . ?
Fe1 N1 C1 C2 154.3(7) . . . . ?
Fe1 N1 C9 C10 11.8(11) . . . . ?
Fe1 N1 C9 C8 -167.0(7) . . . . ?
P2 C41 C42 C43 -176.4(8) . . . . ?
P2 C47 C52 C51 174.5(9) . . . . ?
P2 C47 C48 C49 -172.5(9) . . . . ?
P1 C10 C11 C12 -175.8(8) . . . . ?
P1 C10 C9 N1 -7.3(11) . . . . ?
P1 C10 C9 C8 171.4(8) . . . . ?
P1 C15 C20 C19 -175.0(8) . . . . ?
P1 C15 C16 C17 176.5(10) . . . . ?
P1 C21 C22 C23 -173.0(10) . . . . ?
N2 C35 C34 C39 -176.4(9) . . . . ?
N2 C35 C34 C33 11.2(14) . . . . ?
N2 C35 C36 P2 -3.9(12) . . . . ?
N2 C35 C36 C37 179.1(9) . . . . ?
N2 C27 C1 N1 22.9(10) . . . . ?
N2 C27 C1 C2 -150.3(9) . . . . ?
N2 C27 C28 C29 -162.4(9) . . . . ?
N2 C27 C28 C33 10.5(13) . . . . ?
N1 C1 C2 C3 -155.7(9) . . . . ?
N1 C1 C2 C7 15.8(13) . . . . ?
C46 C41 C42 C43 -0.5(15) . . . . ?
C46 C45 C44 C43 0.8(17) . . . . ?
S1 F3 C57 F2 -59(3) . . . . ?
S1 F3 C57 F1 54(3) . . . . ?
C35 N2 C27 C1 176.7(8) . . . . ?
C35 N2 C27 C28 -8.5(13) . . . . ?
C35 C34 C39 C38 -1.7(15) . . . . ?
C35 C34 C33 C28 -8.5(13) . . . . ?
C35 C34 C33 C32 169.3(9) . . . . ?
C29 C30 C31 C32 -3.5(17) . . . . ?
C29 C28 C33 C34 171.3(9) . . . . ?
C29 C28 C33 C32 -6.6(14) . . . . ?
C34 C35 C36 P2 178.0(7) . . . . ?
C34 C35 C36 C37 1.1(15) . . . . ?
C34 C39 C38 C37 -0.8(17) . . . . ?
C34 C39 C38 C40 179.6(12) . . . . ?
C34 C33 C32 C31 -174.2(10) . . . . ?
C10 P1 C15 C20 -141.9(9) . . . . ?
C10 P1 C15 C16 41.9(9) . . . . ?
C10 P1 C21 C26 -173.3(8) . . . . ?
C10 P1 C21 C22 -1.3(10) . . . . ?
C10 C11 C12 C13 4.8(16) . . . . ?
C10 C11 C12 C14 -176.0(10) . . . . ?
C41 P2 C36 C35 116.1(8) . . . . ?
C41 P2 C36 C37 -67.2(10) . . . . ?
C41 P2 C47 C52 155.1(8) . . . . ?
C41 P2 C47 C48 -29.8(10) . . . . ?
C41 C46 C45 C44 -1.3(17) . . . . ?
C41 C42 C43 C44 0.1(17) . . . . ?
C30 C29 C28 C27 177.6(9) . . . . ?
C30 C29 C28 C33 4.7(14) . . . . ?
C30 C31 C32 C33 1.5(17) . . . . ?
C27 N2 C35 C34 -2.5(14) . . . . ?
C27 N2 C35 C36 179.4(9) . . . . ?
C27 C1 C2 C3 16.9(14) . . . . ?
C27 C1 C2 C7 -171.6(8) . . . . ?
C27 C28 C33 C34 -1.9(13) . . . . ?
C27 C28 C33 C32 -179.7(9) . . . . ?
C1 N1 C9 C10 177.1(8) . . . . ?
C1 N1 C9 C8 -1.7(13) . . . . ?
C1 C27 C28 C29 11.6(14) . . . . ?
C1 C27 C28 C33 -175.4(8) . . . . ?
C11 C10 C9 N1 179.8(9) . . . . ?
C11 C10 C9 C8 -1.5(15) . . . . ?
C3 C4 C5 C6 -3.5(16) . . . . ?
C45 C46 C41 P2 177.3(9) . . . . ?
C45 C46 C41 C42 1.1(15) . . . . ?
C42 C43 C44 C45 -0.3(18) . . . . ?
C8 C7 C2 C1 -6.1(13) . . . . ?
C8 C7 C2 C3 165.5(9) . . . . ?
C8 C7 C6 C5 -167.1(9) . . . . ?
C8 C13 C12 C11 -1.2(16) . . . . ?
C8 C13 C12 C14 179.6(10) . . . . ?
C4 C3 C2 C1 175.6(9) . . . . ?
C4 C3 C2 C7 4.2(14) . . . . ?
C4 C5 C6 C7 -0.5(16) . . . . ?
C28 C29 C30 C31 0.4(15) . . . . ?
C28 C27 C1 N1 -151.5(9) . . . . ?
C28 C27 C1 C2 35.3(13) . . . . ?
C28 C33 C32 C31 3.5(15) . . . . ?
C36 P2 C41 C46 -168.7(7) . . . . ?
C36 P2 C41 C42 7.1(9) . . . . ?
C36 P2 C47 C52 42.6(9) . . . . ?
C36 P2 C47 C48 -142.4(9) . . . . ?
C36 C35 C34 C39 1.6(14) . . . . ?
C36 C35 C34 C33 -170.8(9) . . . . ?
C36 C37 C38 C39 3.6(18) . . . . ?
C36 C37 C38 C40 -176.8(12) . . . . ?
C39 C34 C33 C28 179.4(9) . . . . ?
C39 C34 C33 C32 -2.8(15) . . . . ?
C9 N1 C1 C27 174.4(7) . . . . ?
C9 N1 C1 C2 -11.9(12) . . . . ?
C9 C10 C11 C12 -3.5(15) . . . . ?
C9 C8 C7 C2 -6.7(14) . . . . ?
C9 C8 C7 C6 166.7(9) . . . . ?
C9 C8 C13 C12 -3.4(15) . . . . ?
C7 C8 C9 N1 11.0(13) . . . . ?
C7 C8 C9 C10 -167.7(9) . . . . ?
C7 C8 C13 C12 168.6(10) . . . . ?
C33 C34 C39 C38 170.3(10) . . . . ?
C15 P1 C10 C11 48.1(10) . . . . ?
C15 P1 C10 C9 -124.3(8) . . . . ?
C15 P1 C21 C26 76.2(9) . . . . ?
C15 P1 C21 C22 -111.9(9) . . . . ?
C15 C20 C19 C18 -1.7(18) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C13 C8 C9 N1 -176.5(9) . . . . ?
C13 C8 C9 C10 4.8(14) . . . . ?
C13 C8 C7 C2 -178.5(10) . . . . ?
C13 C8 C7 C6 -5.0(15) . . . . ?
C2 C3 C4 C5 1.6(15) . . . . ?
C2 C7 C6 C5 6.3(14) . . . . ?
C47 P2 C41 C46 78.6(8) . . . . ?
C47 P2 C41 C42 -105.6(9) . . . . ?
C47 P2 C36 C35 -132.4(8) . . . . ?
C47 P2 C36 C37 44.3(11) . . . . ?
C47 C52 C51 C50 -0.5(19) . . . . ?
C47 C48 C49 C50 -3.1(17) . . . . ?
C6 C7 C2 C1 -179.8(8) . . . . ?
C6 C7 C2 C3 -8.1(14) . . . . ?
C38 C37 C36 P2 179.7(9) . . . . ?
C38 C37 C36 C35 -3.7(17) . . . . ?
C20 C15 C16 C17 0.1(18) . . . . ?
C26 C21 C22 C23 -1.2(18) . . . . ?
C52 C47 C48 C49 2.4(16) . . . . ?
C21 P1 C10 C11 -64.8(10) . . . . ?
C21 P1 C10 C9 122.7(8) . . . . ?
C21 P1 C15 C20 -28.9(10) . . . . ?
C21 P1 C15 C16 154.9(8) . . . . ?
C21 C26 C25 C24 -0.2(19) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C48 C47 C52 C51 -0.6(16) . . . . ?
C16 C15 C20 C19 1.2(16) . . . . ?
O4 S2 C58 F5 -64(3) . . . . ?
O4 S2 C58 F4 84(2) . . . . ?
O4 S2 C58 F6 -171.0(15) . . . . ?
C25 C26 C21 P1 172.3(9) . . . . ?
C25 C26 C21 C22 0.2(17) . . . . ?
C25 C24 C23 C22 -2(2) . . . . ?
C51 C50 C49 C48 2.0(19) . . . . ?
C49 C50 C51 C52 0(2) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
O6 S2 C58 F5 156(3) . . . . ?
O6 S2 C58 F4 -57(3) . . . . ?
O6 S2 C58 F6 48.1(19) . . . . ?
C19 C18 C17 C16 1(2) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
O5 S2 C58 F5 45(3) . . . . ?
O5 S2 C58 F4 -168(2) . . . . ?
O5 S2 C58 F6 -62.6(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.049 -0.124 0.095 95.8 25.1 '1 acetonitrile'
2 -0.049 0.376 0.405 95.8 25.1 '1 acetonitrile'
3 0.451 0.124 0.595 95.8 25.1 '1 acetonitrile'
4 0.549 0.624 0.905 95.8 25.1 '1 acetonitrile'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.70(4)
2 0.30(4)

