# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2151933'
loop_
_audit_author_name
_audit_author_address
'Tuncer Hokelek'
;Hacettepe University
Turkey
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H54 Fe2 N7 O6 P3'
_chemical_formula_sum            'C46 H54 Fe2 N7 O6 P3'
_chemical_formula_weight         1005.57

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.889(4)
_cell_length_b                   14.667(5)
_cell_length_c                   15.176(6)
_cell_angle_alpha                81.374(5)
_cell_angle_beta                 70.619(6)
_cell_angle_gamma                89.727(6)
_cell_volume                     2257.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8794
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.806
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            23493
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.406
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10331
_reflns_number_gt                8178
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012) and PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0756P)²+1.8949P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10331
_refine_ls_number_parameters     587
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
H37 H -0.428(2) 0.9861(11) -0.0928(16) 0.000 Uiso 1 1 d D U . . .
H45 H -0.151(2) 0.0944(13) -0.0223(16) 0.000 Uiso 1 1 d D U . . .
Fe1 Fe 0.04198(4) 0.11790(3) 0.31428(3) 0.02991(12) Uani 1 1 d . . . . .
Fe2 Fe -0.58874(4) 0.81711(3) 0.35266(3) 0.03570(13) Uani 1 1 d . . . . .
P1 P -0.20994(7) 0.54936(5) 0.13152(5) 0.02520(15) Uani 1 1 d . . . . .
P2 P -0.40379(6) 0.47176(4) 0.29878(5) 0.02327(15) Uani 1 1 d . . . . .
P3 P -0.14026(6) 0.49347(4) 0.28905(5) 0.02303(15) Uani 1 1 d . . . . .
O1 O -0.1896(2) 0.65843(13) 0.09763(14) 0.0316(4) Uani 1 1 d . . . . .
O2 O -0.1729(2) 0.82819(15) 0.11430(18) 0.0457(6) Uani 1 1 d . . . . .
O3 O -0.5117(4) 0.9019(3) -0.1273(3) 0.0986(12) Uani 1 1 d . . . . .
O4 O -0.1707(2) 0.51936(13) 0.02896(13) 0.0305(4) Uani 1 1 d . . . . .
O5 O -0.3129(3) 0.48035(16) -0.06947(18) 0.0490(6) Uani 1 1 d . . . . .
O6 O -0.2560(5) 0.1203(3) -0.0668(4) 0.1263(17) Uani 1 1 d D . . . .
N1 N -0.3564(2) 0.52032(16) 0.18972(17) 0.0300(5) Uani 1 1 d . . . . .
N2 N -0.2898(2) 0.46528(16) 0.34275(16) 0.0280(5) Uani 1 1 d . . . . .
N3 N -0.1023(2) 0.52204(16) 0.17705(16) 0.0278(5) Uani 1 1 d . . . . .
N4 N -0.5302(2) 0.51800(16) 0.3674(2) 0.0370(6) Uani 1 1 d . . . . .
N5 N -0.4832(2) 0.37234(18) 0.31205(19) 0.0386(6) Uani 1 1 d . . . . .
N6 N -0.0455(2) 0.41175(15) 0.31464(17) 0.0286(5) Uani 1 1 d . . . . .
N7 N -0.0855(2) 0.57201(16) 0.33663(18) 0.0311(5) Uani 1 1 d . . . . .
C1 C -0.6459(3) 0.4591(2) 0.4058(2) 0.0424(7) Uani 1 1 d . . . . .
H1A H -0.716657 0.488794 0.389150 0.051 Uiso 1 1 calc R U . . .
H1B H -0.671255 0.446714 0.474248 0.051 Uiso 1 1 calc R U . . .
C2 C -0.6189(3) 0.3710(2) 0.3665(3) 0.0502(9) Uani 1 1 d . . . . .
H2A H -0.641177 0.318933 0.417474 0.060 Uiso 1 1 calc R U . . .
H2B H -0.671114 0.364724 0.326670 0.060 Uiso 1 1 calc R U . . .
C3 C -0.4388(4) 0.3071(2) 0.2463(2) 0.0466(8) Uani 1 1 d . . . . .
H3A H -0.354243 0.329246 0.201080 0.056 Uiso 1 1 calc R U . . .
H3B H -0.498848 0.305216 0.211567 0.056 Uiso 1 1 calc R U . . .
C4 C -0.4277(4) 0.2115(3) 0.2919(3) 0.0550(9) Uani 1 1 d . . . . .
H4A H -0.398641 0.172392 0.244266 0.082 Uiso 1 1 calc R U . . .
H4B H -0.511246 0.188343 0.335976 0.082 Uiso 1 1 calc R U . . .
H4C H -0.366080 0.212148 0.324681 0.082 Uiso 1 1 calc R U . . .
C5 C -0.5263(3) 0.6062(2) 0.3985(2) 0.0355(6) Uani 1 1 d . . . . .
H5A H -0.436495 0.624836 0.387866 0.043 Uiso 1 1 calc R U . . .
H5B H -0.573416 0.599915 0.465830 0.043 Uiso 1 1 calc R U . . .
C6 C -0.5850(3) 0.6794(2) 0.3471(2) 0.0360(6) Uani 1 1 d . . . . .
C7 C -0.7144(3) 0.7078(2) 0.3753(3) 0.0483(8) Uani 1 1 d . . . . .
H7 H -0.780532 0.686157 0.431781 0.058 Uiso 1 1 calc R U . . .
C8 C -0.7248(5) 0.7767(3) 0.3000(4) 0.0719(15) Uani 1 1 d . . . . .
H8 H -0.799728 0.806924 0.299076 0.086 Uiso 1 1 calc R U . . .
C9 C -0.6034(6) 0.7904(3) 0.2289(3) 0.0705(13) Uani 1 1 d . . . . .
H9 H -0.582694 0.832102 0.172918 0.085 Uiso 1 1 calc R U . . .
C10 C -0.5188(5) 0.7307(2) 0.2563(2) 0.0582(11) Uani 1 1 d . . . . .
H10 H -0.432075 0.725006 0.220659 0.070 Uiso 1 1 calc R U . . .
C11 C -0.6320(4) 0.8728(3) 0.4738(3) 0.0541(9) Uani 1 1 d . . . . .
H11 H -0.700459 0.853688 0.529686 0.065 Uiso 1 1 calc R U . . .
C12 C -0.6363(5) 0.9404(3) 0.3979(3) 0.0650(12) Uani 1 1 d . . . . .
H12 H -0.707992 0.973857 0.395087 0.078 Uiso 1 1 calc R U . . .
C13 C -0.5122(5) 0.9479(3) 0.3274(4) 0.0701(13) Uani 1 1 d . . . . .
H13 H -0.487850 0.987192 0.269656 0.084 Uiso 1 1 calc R U . . .
C14 C -0.4317(4) 0.8856(3) 0.3596(4) 0.0691(12) Uani 1 1 d . . . . .
H14 H -0.344840 0.876603 0.327104 0.083 Uiso 1 1 calc R U . . .
C15 C -0.5061(4) 0.8398(3) 0.4493(3) 0.0560(9) Uani 1 1 d . . . . .
H15 H -0.476691 0.794798 0.486619 0.067 Uiso 1 1 calc R U . . .
C16 C 0.0094(4) 0.4377(2) 0.3818(3) 0.0570(10) Uani 1 1 d . . . . .
H16A H 0.091685 0.408998 0.375481 0.068 Uiso 1 1 calc R U . . .
H16B H -0.049683 0.419354 0.445901 0.068 Uiso 1 1 calc R U . . .
C17 C 0.0293(3) 0.5422(2) 0.3579(3) 0.0498(9) Uani 1 1 d . . . . .
H17A H 0.036299 0.568377 0.411126 0.060 Uiso 1 1 calc R U . . .
H17B H 0.107353 0.560115 0.303691 0.060 Uiso 1 1 calc R U . . .
C18 C -0.0885(4) 0.6706(2) 0.3007(3) 0.0481(8) Uani 1 1 d . . . . .
H18A H -0.155585 0.678846 0.271644 0.058 Uiso 1 1 calc R U . . .
H18B H -0.005468 0.690730 0.252307 0.058 Uiso 1 1 calc R U . . .
C19 C -0.1144(5) 0.7292(3) 0.3762(3) 0.0660(11) Uani 1 1 d . . . . .
H19A H -0.107743 0.793039 0.348540 0.099 Uiso 1 1 calc R U . . .
H19B H -0.051648 0.718215 0.408122 0.099 Uiso 1 1 calc R U . . .
H19C H -0.200479 0.714123 0.420811 0.099 Uiso 1 1 calc R U . . .
C20 C -0.0840(3) 0.31604(19) 0.3203(2) 0.0365(7) Uani 1 1 d . . . . .
H20A H -0.100231 0.307933 0.262794 0.044 Uiso 1 1 calc R U . . .
H20B H -0.164410 0.299971 0.372941 0.044 Uiso 1 1 calc R U . . .
C21 C 0.0195(3) 0.25274(19) 0.3335(2) 0.0308(6) Uani 1 1 d . . . . .
C22 C 0.0146(3) 0.1966(2) 0.4194(2) 0.0399(7) Uani 1 1 d . . . . .
H22 H -0.054395 0.190439 0.476295 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1347(4) 0.1512(2) 0.4026(3) 0.0522(10) Uani 1 1 d . . . . .
H23 H 0.157647 0.109936 0.446755 0.063 Uiso 1 1 calc R U . . .
C24 C 0.2126(3) 0.1800(2) 0.3073(3) 0.0489(9) Uani 1 1 d . . . . .
H24 H 0.295900 0.161260 0.277724 0.059 Uiso 1 1 calc R U . . .
C25 C 0.1413(3) 0.2426(2) 0.2646(2) 0.0384(7) Uani 1 1 d . . . . .
H25 H 0.169858 0.271966 0.202070 0.046 Uiso 1 1 calc R U . . .
C26 C 0.0244(4) 0.0710(3) 0.1989(3) 0.0493(8) Uani 1 1 d . . . . .
H26 H 0.055948 0.101571 0.136857 0.059 Uiso 1 1 calc R U . . .
C27 C 0.0921(3) 0.0082(2) 0.2430(3) 0.0506(9) Uani 1 1 d . . . . .
H27 H 0.176216 -0.010063 0.214945 0.061 Uiso 1 1 calc R U . . .
C28 C 0.0112(4) -0.0224(2) 0.3372(3) 0.0552(10) Uani 1 1 d . . . . .
H28 H 0.032488 -0.063820 0.381985 0.066 Uiso 1 1 calc R U . . .
C29 C -0.1080(3) 0.0214(2) 0.3508(3) 0.0553(10) Uani 1 1 d . . . . .
H29 H -0.179546 0.013558 0.406272 0.066 Uiso 1 1 calc R U . . .
C30 C -0.0998(3) 0.0795(3) 0.2653(3) 0.0509(9) Uani 1 1 d . . . . .
H30 H -0.164708 0.116621 0.254768 0.061 Uiso 1 1 calc R U . . .
C31 C -0.2554(3) 0.71704(19) 0.05174(19) 0.0301(6) Uani 1 1 d . . . . .
C32 C -0.3272(3) 0.6888(2) -0.0001(2) 0.0359(6) Uani 1 1 d . . . . .
H32 H -0.333040 0.626993 -0.006199 0.043 Uiso 1 1 calc R U . . .
C33 C -0.3904(3) 0.7546(2) -0.0428(2) 0.0403(7) Uani 1 1 d . . . . .
H33 H -0.441731 0.736293 -0.075938 0.048 Uiso 1 1 calc R U . . .
C34 C -0.3780(3) 0.8464(2) -0.0366(2) 0.0389(7) Uani 1 1 d . . . . .
C35 C -0.3042(3) 0.8752(2) 0.0143(2) 0.0386(7) Uani 1 1 d . . . . .
H35 H -0.295721 0.937492 0.017610 0.046 Uiso 1 1 calc R U . . .
C36 C -0.2434(3) 0.8104(2) 0.0600(2) 0.0336(6) Uani 1 1 d . . . . .
C37 C -0.4396(4) 0.9184(3) -0.0855(2) 0.0516(9) Uani 1 1 d D . . . .
C38 C -0.1573(4) 0.9214(2) 0.1243(3) 0.0587(10) Uani 1 1 d . . . . .
H38A H -0.109478 0.924756 0.166773 0.088 Uiso 1 1 calc R U . . .
H38B H -0.241446 0.946085 0.149273 0.088 Uiso 1 1 calc R U . . .
H38C H -0.110471 0.956571 0.063684 0.088 Uiso 1 1 calc R U . . .
C39 C -0.1775(3) 0.42856(18) 0.01654(19) 0.0276(5) Uani 1 1 d . . . . .
C40 C -0.1081(3) 0.3621(2) 0.0508(2) 0.0343(6) Uani 1 1 d . . . . .
H40 H -0.056433 0.377108 0.085013 0.041 Uiso 1 1 calc R U . . .
C41 C -0.1161(3) 0.2731(2) 0.0337(2) 0.0419(7) Uani 1 1 d . . . . .
H41 H -0.070459 0.227549 0.057351 0.050 Uiso 1 1 calc R U . . .
C42 C -0.1910(3) 0.2511(2) -0.0178(2) 0.0431(7) Uani 1 1 d D . . . .
C43 C -0.2590(3) 0.3182(2) -0.0542(2) 0.0410(7) Uani 1 1 d . . . . .
H43 H -0.309046 0.302974 -0.089514 0.049 Uiso 1 1 calc R U . . .
C44 C -0.2520(3) 0.4083(2) -0.0377(2) 0.0332(6) Uani 1 1 d . . . . .
C45 C -0.1915(5) 0.1535(3) -0.0302(4) 0.0750(14) Uani 1 1 d D . . . .
C46 C -0.3818(4) 0.4663(3) -0.1307(3) 0.0610(11) Uani 1 1 d . . . . .
H46A H -0.425249 0.521322 -0.143357 0.091 Uiso 1 1 calc R U . . .
H46B H -0.445104 0.415920 -0.101488 0.091 Uiso 1 1 calc R U . . .
H46C H -0.321952 0.452138 -0.189006 0.091 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C24 2.037(3) . ?
Fe1 C25 2.037(3) . ?
Fe1 C30 2.037(3) . ?
Fe1 C23 2.039(3) . ?
Fe1 C26 2.040(3) . ?
Fe1 C29 2.040(4) . ?
Fe1 C27 2.043(3) . ?
Fe1 C21 2.044(3) . ?
Fe1 C28 2.045(3) . ?
Fe1 C22 2.049(3) . ?
Fe2 C15 2.024(4) . ?
Fe2 C7 2.026(4) . ?
Fe2 C13 2.026(4) . ?
Fe2 C14 2.028(4) . ?
Fe2 C8 2.030(4) . ?
Fe2 C9 2.032(4) . ?
Fe2 C6 2.033(3) . ?
Fe2 C10 2.033(4) . ?
Fe2 C12 2.034(4) . ?
Fe2 C11 2.034(4) . ?
P1 N3 1.569(2) . ?
P1 N1 1.569(2) . ?
P1 O1 1.598(2) . ?
P1 O4 1.600(2) . ?
P2 N2 1.589(2) . ?
P2 N1 1.611(2) . ?
P2 N4 1.640(2) . ?
P2 N5 1.650(3) . ?
P3 N2 1.585(2) . ?
P3 N3 1.599(2) . ?
P3 N7 1.657(2) . ?
P3 N6 1.663(2) . ?
O1 C31 1.373(3) . ?
O2 C36 1.351(4) . ?
O2 C38 1.415(4) . ?
O3 C37 1.207(5) . ?
O4 C39 1.379(3) . ?
O5 C44 1.357(4) . ?
O5 C46 1.411(4) . ?
O6 C45 1.176(6) . ?
N4 C1 1.431(4) . ?
N4 C5 1.448(4) . ?
N5 C2 1.433(4) . ?
N5 C3 1.451(4) . ?
N6 C16 1.435(4) . ?
N6 C20 1.449(4) . ?
N7 C17 1.441(4) . ?
N7 C18 1.470(4) . ?
C1 C2 1.491(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.490(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.497(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.411(4) . ?
C6 C10 1.421(5) . ?
C7 C8 1.441(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C15 1.400(6) . ?
C11 C12 1.415(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.410(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.409(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.400(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.521(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.487(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.502(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C25 1.414(4) . ?
C21 C22 1.418(4) . ?
C22 C23 1.429(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.413(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.419(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.406(5) . ?
C26 C30 1.412(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.413(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.413(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.418(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.382(4) . ?
C31 C36 1.404(4) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.390(5) . ?
C34 C37 1.484(5) . ?
C35 C36 1.387(4) . ?
C35 H35 0.9300 . ?
C37 H37 0.986(15) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.376(4) . ?
C39 C44 1.394(4) . ?
C40 C41 1.377(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.372(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.387(5) . ?
C42 C45 1.472(5) . ?
C43 C44 1.387(4) . ?
C43 H43 0.9300 . ?
C45 H45 0.978(15) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Fe1 C25 40.77(14) . . ?
C24 Fe1 C30 156.69(17) . . ?
C25 Fe1 C30 121.63(15) . . ?
C24 Fe1 C23 40.58(16) . . ?
C25 Fe1 C23 68.42(15) . . ?
C30 Fe1 C23 161.64(17) . . ?
C24 Fe1 C26 120.43(15) . . ?
C25 Fe1 C26 105.82(15) . . ?
C30 Fe1 C26 40.51(15) . . ?
C23 Fe1 C26 156.70(15) . . ?
C24 Fe1 C29 159.97(17) . . ?
C25 Fe1 C29 158.81(15) . . ?
C30 Fe1 C29 40.71(17) . . ?
C23 Fe1 C29 125.12(18) . . ?
C26 Fe1 C29 68.14(16) . . ?
C24 Fe1 C27 106.12(14) . . ?
C25 Fe1 C27 121.57(14) . . ?
C30 Fe1 C27 67.91(14) . . ?
C23 Fe1 C27 122.07(15) . . ?
C26 Fe1 C27 40.29(16) . . ?
C29 Fe1 C27 67.81(14) . . ?
C24 Fe1 C21 68.45(12) . . ?
C25 Fe1 C21 40.55(12) . . ?
C30 Fe1 C21 108.18(13) . . ?
C23 Fe1 C21 68.51(12) . . ?
C26 Fe1 C21 122.67(14) . . ?
C29 Fe1 C21 124.31(13) . . ?
C27 Fe1 C21 158.04(14) . . ?
C24 Fe1 C28 122.66(15) . . ?
C25 Fe1 C28 158.13(14) . . ?
C30 Fe1 C28 68.34(16) . . ?
C23 Fe1 C28 108.31(16) . . ?
C26 Fe1 C28 68.18(17) . . ?
C29 Fe1 C28 40.46(15) . . ?
C27 Fe1 C28 40.43(16) . . ?
C21 Fe1 C28 160.27(14) . . ?
C24 Fe1 C22 68.49(14) . . ?
C25 Fe1 C22 68.30(14) . . ?
C30 Fe1 C22 124.92(14) . . ?
C23 Fe1 C22 40.91(13) . . ?
C26 Fe1 C22 159.91(14) . . ?
C29 Fe1 C22 110.00(15) . . ?
C27 Fe1 C22 159.21(15) . . ?
C21 Fe1 C22 40.55(12) . . ?
C28 Fe1 C22 124.34(16) . . ?
C15 Fe2 C7 121.93(17) . . ?
C15 Fe2 C13 68.12(18) . . ?
C7 Fe2 C13 162.11(18) . . ?
C15 Fe2 C14 40.44(18) . . ?
C7 Fe2 C14 156.27(17) . . ?
C13 Fe2 C14 40.68(19) . . ?
C15 Fe2 C8 159.0(2) . . ?
C7 Fe2 C8 41.63(16) . . ?
C13 Fe2 C8 124.14(18) . . ?
C14 Fe2 C8 159.7(2) . . ?
C15 Fe2 C9 159.4(2) . . ?
C7 Fe2 C9 69.06(19) . . ?
C13 Fe2 C9 106.72(19) . . ?
C14 Fe2 C9 122.7(2) . . ?
C8 Fe2 C9 40.2(2) . . ?
C15 Fe2 C6 107.24(14) . . ?
C7 Fe2 C6 40.68(13) . . ?
C13 Fe2 C6 155.62(18) . . ?
C14 Fe2 C6 120.22(17) . . ?
C8 Fe2 C6 68.74(14) . . ?
C9 Fe2 C6 68.75(14) . . ?
C15 Fe2 C10 124.05(18) . . ?
C7 Fe2 C10 68.23(17) . . ?
C13 Fe2 C10 120.4(2) . . ?
C14 Fe2 C10 106.6(2) . . ?
C8 Fe2 C10 67.2(2) . . ?
C9 Fe2 C10 39.91(17) . . ?
C6 Fe2 C10 40.91(13) . . ?
C15 Fe2 C12 68.10(17) . . ?
C7 Fe2 C12 125.71(18) . . ?
C13 Fe2 C12 40.6(2) . . ?
C14 Fe2 C12 68.36(19) . . ?
C8 Fe2 C12 108.97(17) . . ?
C9 Fe2 C12 121.85(17) . . ?
C6 Fe2 C12 161.95(17) . . ?
C10 Fe2 C12 156.21(17) . . ?
C15 Fe2 C11 40.37(16) . . ?
C7 Fe2 C11 108.71(17) . . ?
C13 Fe2 C11 68.39(19) . . ?
C14 Fe2 C11 68.25(19) . . ?
C8 Fe2 C11 123.8(2) . . ?
C9 Fe2 C11 158.25(19) . . ?
C6 Fe2 C11 124.56(14) . . ?
C10 Fe2 C11 161.03(16) . . ?
C12 Fe2 C11 40.72(17) . . ?
N3 P1 N1 119.34(12) . . ?
N3 P1 O1 105.74(12) . . ?
N1 P1 O1 111.53(12) . . ?
N3 P1 O4 110.04(12) . . ?
N1 P1 O4 110.43(12) . . ?
O1 P1 O4 97.47(10) . . ?
N2 P2 N1 112.98(12) . . ?
N2 P2 N4 110.12(14) . . ?
N1 P2 N4 114.04(13) . . ?
N2 P2 N5 113.98(13) . . ?
N1 P2 N5 110.53(13) . . ?
N4 P2 N5 93.83(13) . . ?
N2 P3 N3 114.45(12) . . ?
N2 P3 N7 112.43(13) . . ?
N3 P3 N7 111.71(13) . . ?
N2 P3 N6 111.42(12) . . ?
N3 P3 N6 110.58(12) . . ?
N7 P3 N6 94.61(12) . . ?
C31 O1 P1 129.89(18) . . ?
C36 O2 C38 117.3(3) . . ?
C39 O4 P1 122.34(17) . . ?
C44 O5 C46 118.6(3) . . ?
P1 N1 P2 122.75(14) . . ?
P3 N2 P2 127.07(15) . . ?
P1 N3 P3 120.60(14) . . ?
C1 N4 C5 120.2(2) . . ?
C1 N4 P2 114.7(2) . . ?
C5 N4 P2 124.7(2) . . ?
C2 N5 C3 118.9(3) . . ?
C2 N5 P2 114.1(2) . . ?
C3 N5 P2 122.4(2) . . ?
C16 N6 C20 119.9(2) . . ?
C16 N6 P3 110.1(2) . . ?
C20 N6 P3 118.67(18) . . ?
C17 N7 C18 117.0(3) . . ?
C17 N7 P3 110.9(2) . . ?
C18 N7 P3 119.6(2) . . ?
N4 C1 C2 108.4(3) . . ?
N4 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N4 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N5 C2 C1 108.5(2) . . ?
N5 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N5 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N5 C3 C4 114.3(3) . . ?
N5 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N5 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C5 C6 111.8(3) . . ?
N4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C10 107.0(3) . . ?
C7 C6 C5 128.0(3) . . ?
C10 C6 C5 124.9(3) . . ?
C7 C6 Fe2 69.38(18) . . ?
C10 C6 Fe2 69.56(19) . . ?
C5 C6 Fe2 128.5(2) . . ?
C6 C7 C8 107.1(4) . . ?
C6 C7 Fe2 69.93(19) . . ?
C8 C7 Fe2 69.3(2) . . ?
C6 C7 H7 126.5 . . ?
C8 C7 H7 126.5 . . ?
Fe2 C7 H7 125.8 . . ?
C9 C8 C7 108.4(3) . . ?
C9 C8 Fe2 70.0(2) . . ?
C7 C8 Fe2 69.0(2) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe2 C8 H8 126.7 . . ?
C10 C9 C8 107.9(4) . . ?
C10 C9 Fe2 70.1(2) . . ?
C8 C9 Fe2 69.8(2) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe2 C9 H9 125.6 . . ?
C9 C10 C6 109.6(4) . . ?
C9 C10 Fe2 70.0(2) . . ?
C6 C10 Fe2 69.53(19) . . ?
C9 C10 H10 125.2 . . ?
C6 C10 H10 125.2 . . ?
Fe2 C10 H10 126.9 . . ?
C15 C11 C12 107.6(4) . . ?
C15 C11 Fe2 69.4(2) . . ?
C12 C11 Fe2 69.6(2) . . ?
C15 C11 H11 126.2 . . ?
C12 C11 H11 126.2 . . ?
Fe2 C11 H11 126.3 . . ?
C13 C12 C11 107.7(4) . . ?
C13 C12 Fe2 69.4(2) . . ?
C11 C12 Fe2 69.6(2) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Fe2 C12 H12 126.4 . . ?
C14 C13 C12 108.1(4) . . ?
C14 C13 Fe2 69.7(2) . . ?
C12 C13 Fe2 70.0(2) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
Fe2 C13 H13 125.9 . . ?
C15 C14 C13 107.7(4) . . ?
C15 C14 Fe2 69.6(2) . . ?
C13 C14 Fe2 69.6(2) . . ?
C15 C14 H14 126.2 . . ?
C13 C14 H14 126.2 . . ?
Fe2 C14 H14 126.2 . . ?
C14 C15 C11 108.9(4) . . ?
C14 C15 Fe2 69.9(2) . . ?
C11 C15 Fe2 70.2(2) . . ?
C14 C15 H15 125.6 . . ?
C11 C15 H15 125.6 . . ?
Fe2 C15 H15 125.9 . . ?
N6 C16 C17 104.9(3) . . ?
N6 C16 H16A 110.8 . . ?
C17 C16 H16A 110.8 . . ?
N6 C16 H16B 110.8 . . ?
C17 C16 H16B 110.8 . . ?
H16A C16 H16B 108.8 . . ?
N7 C17 C16 104.2(2) . . ?
N7 C17 H17A 110.9 . . ?
C16 C17 H17A 110.9 . . ?
N7 C17 H17B 110.9 . . ?
C16 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
N7 C18 C19 112.7(3) . . ?
N7 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N7 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 C21 111.3(2) . . ?
N6 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
N6 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C25 C21 C22 108.1(3) . . ?
C25 C21 C20 126.2(3) . . ?
C22 C21 C20 125.5(3) . . ?
C25 C21 Fe1 69.47(17) . . ?
C22 C21 Fe1 69.92(17) . . ?
C20 C21 Fe1 129.0(2) . . ?
C21 C22 C23 107.6(3) . . ?
C21 C22 Fe1 69.53(17) . . ?
C23 C22 Fe1 69.16(18) . . ?
C21 C22 H22 126.2 . . ?
C23 C22 H22 126.2 . . ?
Fe1 C22 H22 126.7 . . ?
C24 C23 C22 108.0(3) . . ?
C24 C23 Fe1 69.64(19) . . ?
C22 C23 Fe1 69.93(18) . . ?
C24 C23 H23 126.0 . . ?
C22 C23 H23 126.0 . . ?
Fe1 C23 H23 126.0 . . ?
C23 C24 C25 108.0(3) . . ?
C23 C24 Fe1 69.8(2) . . ?
C25 C24 Fe1 69.62(18) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 H24 126.0 . . ?
Fe1 C24 H24 126.2 . . ?
C21 C25 C24 108.2(3) . . ?
C21 C25 Fe1 69.98(17) . . ?
C24 C25 Fe1 69.61(19) . . ?
C21 C25 H25 125.9 . . ?
C24 C25 H25 125.9 . . ?
Fe1 C25 H25 126.1 . . ?
C27 C26 C30 108.0(3) . . ?
C27 C26 Fe1 70.0(2) . . ?
C30 C26 Fe1 69.7(2) . . ?
C27 C26 H26 126.0 . . ?
C30 C26 H26 126.0 . . ?
Fe1 C26 H26 125.9 . . ?
C26 C27 C28 108.6(3) . . ?
C26 C27 Fe1 69.72(19) . . ?
C28 C27 Fe1 69.8(2) . . ?
C26 C27 H27 125.7 . . ?
C28 C27 H27 125.7 . . ?
Fe1 C27 H27 126.3 . . ?
C29 C28 C27 107.5(4) . . ?
C29 C28 Fe1 69.6(2) . . ?
C27 C28 Fe1 69.73(19) . . ?
C29 C28 H28 126.3 . . ?
C27 C28 H28 126.3 . . ?
Fe1 C28 H28 126.0 . . ?
C28 C29 C30 108.2(3) . . ?
C28 C29 Fe1 69.9(2) . . ?
C30 C29 Fe1 69.5(2) . . ?
C28 C29 H29 125.9 . . ?
C30 C29 H29 125.9 . . ?
Fe1 C29 H29 126.2 . . ?
C26 C30 C29 107.7(3) . . ?
C26 C30 Fe1 69.8(2) . . ?
C29 C30 Fe1 69.8(2) . . ?
C26 C30 H30 126.1 . . ?
C29 C30 H30 126.1 . . ?
Fe1 C30 H30 125.9 . . ?
O1 C31 C32 124.0(3) . . ?
O1 C31 C36 114.7(2) . . ?
C32 C31 C36 121.3(3) . . ?
C31 C32 C33 118.7(3) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 C37 121.6(3) . . ?
C35 C34 C37 117.6(3) . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
O2 C36 C35 125.9(3) . . ?
O2 C36 C31 115.2(3) . . ?
C35 C36 C31 118.9(3) . . ?
O3 C37 C34 123.9(4) . . ?
O3 C37 H37 107.5(13) . . ?
C34 C37 H37 128.6(14) . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 O4 121.9(2) . . ?
C40 C39 C44 121.3(3) . . ?
O4 C39 C44 116.6(2) . . ?
C39 C40 C41 119.2(3) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 C45 114.8(4) . . ?
C43 C42 C45 124.6(4) . . ?
C44 C43 C42 119.7(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
O5 C44 C43 125.7(3) . . ?
O5 C44 C39 115.6(3) . . ?
C43 C44 C39 118.7(3) . . ?
O6 C45 C42 124.8(6) . . ?
O6 C45 H45 89.7(14) . . ?
C42 C45 H45 145.4(15) . . ?
O5 C46 H46A 109.5 . . ?
O5 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O5 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 P1 O1 C31 178.5(2) . . . . ?
N1 P1 O1 C31 -50.3(3) . . . . ?
O4 P1 O1 C31 65.1(2) . . . . ?
N3 P1 O4 C39 73.5(2) . . . . ?
N1 P1 O4 C39 -60.3(2) . . . . ?
O1 P1 O4 C39 -176.7(2) . . . . ?
N3 P1 N1 P2 6.1(2) . . . . ?
O1 P1 N1 P2 -117.71(17) . . . . ?
O4 P1 N1 P2 135.06(16) . . . . ?
N2 P2 N1 P1 5.3(2) . . . . ?
N4 P2 N1 P1 132.07(18) . . . . ?
N5 P2 N1 P1 -123.75(18) . . . . ?
N3 P3 N2 P2 -6.2(2) . . . . ?
N7 P3 N2 P2 122.65(18) . . . . ?
N6 P3 N2 P2 -132.56(17) . . . . ?
N1 P2 N2 P3 -5.1(2) . . . . ?
N4 P2 N2 P3 -133.94(18) . . . . ?
N5 P2 N2 P3 122.13(19) . . . . ?
N1 P1 N3 P3 -18.7(2) . . . . ?
O1 P1 N3 P3 107.92(16) . . . . ?
O4 P1 N3 P3 -147.81(15) . . . . ?
N2 P3 N3 P1 18.2(2) . . . . ?
N7 P3 N3 P1 -111.01(17) . . . . ?
N6 P3 N3 P1 145.00(15) . . . . ?
N2 P2 N4 C1 -117.8(2) . . . . ?
N1 P2 N4 C1 114.0(2) . . . . ?
N5 P2 N4 C1 -0.5(3) . . . . ?
N2 P2 N4 C5 54.6(3) . . . . ?
N1 P2 N4 C5 -73.6(3) . . . . ?
N5 P2 N4 C5 171.9(3) . . . . ?
N2 P2 N5 C2 118.5(3) . . . . ?
N1 P2 N5 C2 -113.0(3) . . . . ?
N4 P2 N5 C2 4.4(3) . . . . ?
N2 P2 N5 C3 -85.6(3) . . . . ?
N1 P2 N5 C3 43.0(3) . . . . ?
N4 P2 N5 C3 160.4(3) . . . . ?
N2 P3 N6 C16 -102.3(3) . . . . ?
N3 P3 N6 C16 129.2(2) . . . . ?
N7 P3 N6 C16 14.0(3) . . . . ?
N2 P3 N6 C20 41.2(3) . . . . ?
N3 P3 N6 C20 -87.3(2) . . . . ?
N7 P3 N6 C20 157.5(2) . . . . ?
N2 P3 N7 C17 127.1(2) . . . . ?
N3 P3 N7 C17 -102.6(2) . . . . ?
N6 P3 N7 C17 11.7(3) . . . . ?
N2 P3 N7 C18 -92.0(3) . . . . ?
N3 P3 N7 C18 38.3(3) . . . . ?
N6 P3 N7 C18 152.6(3) . . . . ?
C5 N4 C1 C2 -176.0(3) . . . . ?
P2 N4 C1 C2 -3.3(4) . . . . ?
C3 N5 C2 C1 -163.7(3) . . . . ?
P2 N5 C2 C1 -6.8(4) . . . . ?
N4 C1 C2 N5 6.1(4) . . . . ?
C2 N5 C3 C4 -77.3(4) . . . . ?
P2 N5 C3 C4 127.8(3) . . . . ?
C1 N4 C5 C6 -82.8(4) . . . . ?
P2 N4 C5 C6 105.2(3) . . . . ?
N4 C5 C6 C7 94.0(4) . . . . ?
N4 C5 C6 C10 -82.6(4) . . . . ?
N4 C5 C6 Fe2 -173.2(2) . . . . ?
C10 C6 C7 C8 0.0(4) . . . . ?
C5 C6 C7 C8 -177.0(3) . . . . ?
Fe2 C6 C7 C8 59.7(2) . . . . ?
C10 C6 C7 Fe2 -59.6(2) . . . . ?
C5 C6 C7 Fe2 123.3(3) . . . . ?
C6 C7 C8 C9 -0.9(4) . . . . ?
Fe2 C7 C8 C9 59.1(3) . . . . ?
C6 C7 C8 Fe2 -60.0(2) . . . . ?
C7 C8 C9 C10 1.5(5) . . . . ?
Fe2 C8 C9 C10 60.0(3) . . . . ?
C7 C8 C9 Fe2 -58.5(3) . . . . ?
C8 C9 C10 C6 -1.5(5) . . . . ?
Fe2 C9 C10 C6 58.3(3) . . . . ?
C8 C9 C10 Fe2 -59.8(3) . . . . ?
C7 C6 C10 C9 0.9(4) . . . . ?
C5 C6 C10 C9 178.1(3) . . . . ?
Fe2 C6 C10 C9 -58.6(3) . . . . ?
C7 C6 C10 Fe2 59.5(2) . . . . ?
C5 C6 C10 Fe2 -123.3(3) . . . . ?
C15 C11 C12 C13 0.1(5) . . . . ?
Fe2 C11 C12 C13 -59.1(3) . . . . ?
C15 C11 C12 Fe2 59.3(3) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
Fe2 C12 C13 C14 -59.5(3) . . . . ?
C11 C12 C13 Fe2 59.3(3) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
Fe2 C13 C14 C15 -59.5(3) . . . . ?
C12 C13 C14 Fe2 59.7(3) . . . . ?
C13 C14 C15 C11 -0.1(5) . . . . ?
Fe2 C14 C15 C11 -59.6(3) . . . . ?
C13 C14 C15 Fe2 59.4(3) . . . . ?
C12 C11 C15 C14 0.0(5) . . . . ?
Fe2 C11 C15 C14 59.4(3) . . . . ?
C12 C11 C15 Fe2 -59.4(3) . . . . ?
C20 N6 C16 C17 -176.6(3) . . . . ?
P3 N6 C16 C17 -33.5(4) . . . . ?
C18 N7 C17 C16 -173.7(3) . . . . ?
P3 N7 C17 C16 -31.7(4) . . . . ?
N6 C16 C17 N7 40.3(4) . . . . ?
C17 N7 C18 C19 -75.8(4) . . . . ?
P3 N7 C18 C19 145.6(3) . . . . ?
C16 N6 C20 C21 -46.3(4) . . . . ?
P3 N6 C20 C21 173.8(2) . . . . ?
N6 C20 C21 C25 -71.6(4) . . . . ?
N6 C20 C21 C22 104.5(3) . . . . ?
N6 C20 C21 Fe1 -163.5(2) . . . . ?
C25 C21 C22 C23 -0.3(4) . . . . ?
C20 C21 C22 C23 -177.0(3) . . . . ?
Fe1 C21 C22 C23 58.9(2) . . . . ?
C25 C21 C22 Fe1 -59.2(2) . . . . ?
C20 C21 C22 Fe1 124.2(3) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
Fe1 C22 C23 C24 59.5(2) . . . . ?
C21 C22 C23 Fe1 -59.1(2) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
Fe1 C23 C24 C25 59.3(2) . . . . ?
C22 C23 C24 Fe1 -59.6(2) . . . . ?
C22 C21 C25 C24 0.1(3) . . . . ?
C20 C21 C25 C24 176.8(3) . . . . ?
Fe1 C21 C25 C24 -59.3(2) . . . . ?
C22 C21 C25 Fe1 59.4(2) . . . . ?
C20 C21 C25 Fe1 -123.9(3) . . . . ?
C23 C24 C25 C21 0.1(4) . . . . ?
Fe1 C24 C25 C21 59.5(2) . . . . ?
C23 C24 C25 Fe1 -59.4(2) . . . . ?
C30 C26 C27 C28 -0.3(4) . . . . ?
Fe1 C26 C27 C28 59.2(3) . . . . ?
C30 C26 C27 Fe1 -59.5(2) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
Fe1 C27 C28 C29 59.6(3) . . . . ?
C26 C27 C28 Fe1 -59.1(2) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
Fe1 C28 C29 C30 59.2(3) . . . . ?
C27 C28 C29 Fe1 -59.7(3) . . . . ?
C27 C26 C30 C29 0.0(4) . . . . ?
Fe1 C26 C30 C29 -59.7(2) . . . . ?
C27 C26 C30 Fe1 59.7(2) . . . . ?
C28 C29 C30 C26 0.3(4) . . . . ?
Fe1 C29 C30 C26 59.7(2) . . . . ?
C28 C29 C30 Fe1 -59.5(3) . . . . ?
P1 O1 C31 C32 -21.1(4) . . . . ?
P1 O1 C31 C36 159.8(2) . . . . ?
O1 C31 C32 C33 179.5(3) . . . . ?
C36 C31 C32 C33 -1.4(5) . . . . ?
C31 C32 C33 C34 2.4(5) . . . . ?
C32 C33 C34 C35 -1.4(5) . . . . ?
C32 C33 C34 C37 177.1(3) . . . . ?
C33 C34 C35 C36 -0.6(5) . . . . ?
C37 C34 C35 C36 -179.1(3) . . . . ?
C38 O2 C36 C35 -1.2(5) . . . . ?
C38 O2 C36 C31 179.6(3) . . . . ?
C34 C35 C36 O2 -177.6(3) . . . . ?
C34 C35 C36 C31 1.5(4) . . . . ?
O1 C31 C36 O2 -2.2(4) . . . . ?
C32 C31 C36 O2 178.6(3) . . . . ?
O1 C31 C36 C35 178.6(3) . . . . ?
C32 C31 C36 C35 -0.6(4) . . . . ?
C33 C34 C37 O3 5.8(6) . . . . ?
C35 C34 C37 O3 -175.6(4) . . . . ?
P1 O4 C39 C40 -59.3(3) . . . . ?
P1 O4 C39 C44 124.6(2) . . . . ?
O4 C39 C40 C41 -178.1(3) . . . . ?
C44 C39 C40 C41 -2.3(4) . . . . ?
C39 C40 C41 C42 0.9(5) . . . . ?
C40 C41 C42 C43 0.5(5) . . . . ?
C40 C41 C42 C45 -179.6(3) . . . . ?
C41 C42 C43 C44 -0.5(5) . . . . ?
C45 C42 C43 C44 179.7(3) . . . . ?
C46 O5 C44 C43 -5.3(5) . . . . ?
C46 O5 C44 C39 175.3(3) . . . . ?
C42 C43 C44 O5 179.7(3) . . . . ?
C42 C43 C44 C39 -0.9(5) . . . . ?
C40 C39 C44 O5 -178.2(3) . . . . ?
O4 C39 C44 O5 -2.1(4) . . . . ?
C40 C39 C44 C43 2.3(4) . . . . ?
O4 C39 C44 C43 178.3(3) . . . . ?
C41 C42 C45 O6 174.9(5) . . . . ?
C43 C42 C45 O6 -5.3(7) . . . . ?

_refine_diff_density_max         1.608
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2151934'
loop_
_audit_author_name
_audit_author_address
'Tuncer Hokelek'
;Hacettepe University
Turkey
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H47 Cl Fe2 N7 O3 P3'
_chemical_formula_sum            'C38 H47 Cl Fe2 N7 O3 P3'
_chemical_formula_weight         889.88

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9097(3)
_cell_length_b                   13.2474(4)
_cell_length_c                   13.9599(4)
_cell_angle_alpha                117.984(4)
_cell_angle_beta                 93.575(3)
_cell_angle_gamma                103.555(4)
_cell_volume                     2007.83(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    172(2)
_cell_measurement_reflns_used    9462
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    0.955
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      172(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            28202
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.656
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9190
_reflns_number_gt                7690
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012) and PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.9272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9190
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
H8 H -0.2120(19) 1.210(2) 0.4354(19) 0.030(6) Uiso 1 1 d . . . . .
Fe1 Fe 0.08582(2) 0.47242(2) -0.18739(2) 0.02446(7) Uani 1 1 d . . . . .
Fe2 Fe 0.52473(2) 0.77169(2) 0.34857(2) 0.02601(8) Uani 1 1 d . . . . .
P1 P 0.22876(4) 1.00265(4) 0.26862(4) 0.01745(10) Uani 1 1 d . . . . .
P2 P 0.20640(4) 0.98796(4) 0.06404(4) 0.01732(10) Uani 1 1 d . . . . .
P3 P 0.41365(3) 1.02556(4) 0.18320(4) 0.01741(10) Uani 1 1 d . . . . .
Cl1 Cl 0.16178(4) 0.84507(4) 0.26710(5) 0.03502(12) Uani 1 1 d . . . . .
O1 O 0.20933(10) 1.09473(11) 0.38547(10) 0.0229(3) Uani 1 1 d . . . . .
O2 O 0.22636(11) 1.30255(12) 0.39842(12) 0.0330(3) Uani 1 1 d . . . . .
O3 O -0.15822(16) 1.3533(2) 0.43454(16) 0.0666(6) Uani 1 1 d . . . . .
N1 N 0.15927(12) 1.00317(14) 0.17280(12) 0.0226(3) Uani 1 1 d . . . . .
N2 N 0.33267(12) 1.00243(14) 0.07908(12) 0.0213(3) Uani 1 1 d . . . . .
N3 N 0.35393(12) 1.02098(14) 0.27963(12) 0.0214(3) Uani 1 1 d . . . . .
N4 N 0.17326(13) 1.07294(14) 0.01989(13) 0.0240(3) Uani 1 1 d . . . . .
N5 N 0.13363(12) 0.86021(13) -0.04701(12) 0.0211(3) Uani 1 1 d . . . . .
N6 N 0.51441(12) 1.15189(14) 0.23437(13) 0.0227(3) Uani 1 1 d . . . . .
N7 N 0.49320(12) 0.93831(14) 0.14550(13) 0.0224(3) Uani 1 1 d . . . . .
C1 C 0.11702(15) 1.13272(17) 0.39540(14) 0.0231(4) Uani 1 1 d . . . . .
C2 C 0.02127(17) 1.0645(2) 0.39956(16) 0.0313(4) Uani 1 1 d . . . . .
H2 H 0.016357 0.990585 0.393790 0.038 Uiso 1 1 calc R U . . .
C3 C -0.06874(17) 1.1078(2) 0.41261(18) 0.0383(5) Uani 1 1 d . . . . .
H3 H -0.134764 1.062102 0.414084 0.046 Uiso 1 1 calc R U . . .
C4 C -0.05899(17) 1.2185(2) 0.42326(16) 0.0350(5) Uani 1 1 d . . . . .
C5 C 0.03853(17) 1.2885(2) 0.42070(16) 0.0316(5) Uani 1 1 d . . . . .
H5 H 0.043807 1.363565 0.429200 0.038 Uiso 1 1 calc R U . . .
C6 C 0.12764(15) 1.24553(17) 0.40540(15) 0.0255(4) Uani 1 1 d . . . . .
C7 C 0.2367(2) 1.4124(2) 0.3977(2) 0.0451(6) Uani 1 1 d . . . . .
H7A H 0.308358 1.441664 0.387862 0.068 Uiso 1 1 calc R U . . .
H7B H 0.225129 1.470735 0.466695 0.068 Uiso 1 1 calc R U . . .
H7C H 0.183664 1.398286 0.337968 0.068 Uiso 1 1 calc R U . . .
C8 C -0.1560(2) 1.2623(3) 0.4319(2) 0.0497(7) Uani 1 1 d . . . . .
C9 C 0.18326(18) 1.19865(18) 0.09133(18) 0.0345(5) Uani 1 1 d . . . . .
H9A H 0.215447 1.222960 0.166407 0.041 Uiso 1 1 calc R U . . .
H9B H 0.111281 1.208872 0.091635 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2520(2) 1.2790(2) 0.0553(2) 0.0591(8) Uani 1 1 d . . . . .
H10A H 0.254350 1.360497 0.103823 0.089 Uiso 1 1 calc R U . . .
H10B H 0.220802 1.255093 -0.019115 0.089 Uiso 1 1 calc R U . . .
H10C H 0.324430 1.272297 0.058395 0.089 Uiso 1 1 calc R U . . .
C11 C 0.10156(16) 1.00637(18) -0.08934(16) 0.0284(4) Uani 1 1 d . . . . .
H11A H 0.125957 1.040618 -0.135006 0.034 Uiso 1 1 calc R U . . .
H11B H 0.027613 1.008265 -0.082619 0.034 Uiso 1 1 calc R U . . .
C12 C 0.10724(15) 0.87879(17) -0.13977(15) 0.0252(4) Uani 1 1 d . . . . .
H12A H 0.038013 0.822367 -0.186691 0.030 Uiso 1 1 calc R U . . .
H12B H 0.162982 0.867951 -0.184042 0.030 Uiso 1 1 calc R U . . .
C13 C 0.16542(15) 0.75249(16) -0.07253(17) 0.0267(4) Uani 1 1 d . . . . .
H13A H 0.199139 0.760667 -0.004177 0.032 Uiso 1 1 calc R U . . .3333
H13B H 0.219188 0.746059 -0.118950 0.032 Uiso 1 1 calc R U . . .
C14 C 0.07188(15) 0.64012(16) -0.13015(15) 0.0238(4) Uani 1 1 d . . . . .
C15 C 0.02915(18) 0.56762(18) -0.24612(17) 0.0331(5) Uani 1 1 d . . . . .
H15 H 0.053227 0.582713 -0.300880 0.040 Uiso 1 1 calc R U . . .
C16 C -0.05698(18) 0.46800(19) -0.2630(2) 0.0417(6) Uani 1 1 d . . . . .
H16 H -0.099215 0.406561 -0.331103 0.050 Uiso 1 1 calc R U . . .
C17 C -0.06763(17) 0.47777(19) -0.1601(2) 0.0384(5) Uani 1 1 d . . . . .
H17 H -0.117609 0.423831 -0.148043 0.046 Uiso 1 1 calc R U . . .
C18 C 0.01098(16) 0.58409(18) -0.07747(17) 0.0287(4) Uani 1 1 d . . . . .
H18 H 0.021076 0.612466 -0.001660 0.034 Uiso 1 1 calc R U . . .
C19 C 0.24853(17) 0.4903(2) -0.1653(2) 0.0393(5) Uani 1 1 d . . . . .
H19 H 0.304625 0.561581 -0.136720 0.047 Uiso 1 1 calc R U . . .
C20 C 0.19769(18) 0.4403(2) -0.10345(19) 0.0370(5) Uani 1 1 d . . . . .
H20 H 0.214788 0.473165 -0.027080 0.044 Uiso 1 1 calc R U . . .
C21 C 0.11680(18) 0.33221(19) -0.17799(19) 0.0359(5) Uani 1 1 d . . . . .
H21 H 0.071323 0.281080 -0.159600 0.043 Uiso 1 1 calc R U . . .
C22 C 0.11725(18) 0.31548(19) -0.28582(19) 0.0370(5) Uani 1 1 d . . . . .
H22 H 0.071658 0.251473 -0.350720 0.044 Uiso 1 1 calc R U . . .
C23 C 0.19858(19) 0.4124(2) -0.27802(19) 0.0398(5) Uani 1 1 d . . . . .
H23 H 0.216287 0.423132 -0.336842 0.048 Uiso 1 1 calc R U . . .
C24 C 0.48800(18) 1.26045(18) 0.25439(19) 0.0363(5) Uani 1 1 d . . . . .
H24A H 0.421585 1.261738 0.283225 0.044 Uiso 1 1 calc R U . . .
H24B H 0.475478 1.260155 0.185007 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5785(2) 1.3712(2) 0.3356(2) 0.0505(7) Uani 1 1 d . . . . .
H25A H 0.556101 1.440965 0.352796 0.076 Uiso 1 1 calc R U . . .
H25B H 0.642007 1.374727 0.303557 0.076 Uiso 1 1 calc R U . . .
H25C H 0.595056 1.368374 0.402149 0.076 Uiso 1 1 calc R U . . .
C26 C 0.60253(15) 1.12567(18) 0.17441(17) 0.0282(4) Uani 1 1 d . . . . .
H26A H 0.671190 1.186725 0.217151 0.034 Uiso 1 1 calc R U . . .
H26B H 0.587616 1.121756 0.103582 0.034 Uiso 1 1 calc R U . . .
C27 C 0.60584(15) 1.00498(19) 0.15828(17) 0.0292(4) Uani 1 1 d . . . . .
H27A H 0.634388 0.963029 0.092839 0.035 Uiso 1 1 calc R U . . .
H27B H 0.651459 1.015088 0.221955 0.035 Uiso 1 1 calc R U . . .
C28 C 0.47416(16) 0.83100(17) 0.15571(16) 0.0263(4) Uani 1 1 d . . . . .
H28A H 0.485767 0.766725 0.089457 0.032 Uiso 1 1 calc R U . . .
H28B H 0.399131 0.806018 0.161754 0.032 Uiso 1 1 calc R U . . .
C29 C 0.54823(15) 0.85233(17) 0.25517(16) 0.0244(4) Uani 1 1 d . . . . .
C30 C 0.63238(17) 0.79953(19) 0.25569(17) 0.0322(5) Uani 1 1 d . . . . .
H30 H 0.649386 0.741512 0.193802 0.039 Uiso 1 1 calc R U . . .
C31 C 0.68573(17) 0.8510(2) 0.36730(18) 0.0339(5) Uani 1 1 d . . . . .
H31 H 0.743107 0.831644 0.391227 0.041 Uiso 1 1 calc R U . . .
C32 C 0.63670(16) 0.93688(18) 0.43592(17) 0.0282(4) Uani 1 1 d . . . . .
H32 H 0.656400 0.984043 0.512601 0.034 Uiso 1 1 calc R U . . .
C33 C 0.55214(15) 0.93824(16) 0.36692(15) 0.0237(4) Uani 1 1 d . . . . .
H33 H 0.506986 0.986905 0.390629 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3736(2) 0.7230(2) 0.3789(2) 0.0469(6) Uani 1 1 d . . . . .
H34 H 0.322352 0.764421 0.390203 0.056 Uiso 1 1 calc R U . . .
C35 C 0.3847(2) 0.6336(2) 0.2757(2) 0.0499(6) Uani 1 1 d . . . . .
H35 H 0.342171 0.606194 0.207161 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4712(2) 0.5932(2) 0.2946(2) 0.0501(7) Uani 1 1 d . . . . .
H36 H 0.495734 0.534408 0.240991 0.060 Uiso 1 1 calc R U . . .
C37 C 0.5143(2) 0.6581(2) 0.4099(2) 0.0462(6) Uani 1 1 d . . . . .
H37 H 0.572179 0.649527 0.445436 0.055 Uiso 1 1 calc R U . . .
C38 C 0.4539(2) 0.7380(2) 0.4613(2) 0.0445(6) Uani 1 1 d . . . . .
H38 H 0.465234 0.791447 0.536791 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C15 2.031(2) . ?
Fe1 C14 2.0362(19) . ?
Fe1 C22 2.039(2) . ?
Fe1 C16 2.041(2) . ?
Fe1 C23 2.045(2) . ?
Fe1 C19 2.045(2) . ?
Fe1 C20 2.046(2) . ?
Fe1 C21 2.049(2) . ?
Fe1 C18 2.0497(19) . ?
Fe1 C17 2.052(2) . ?
Fe2 C35 2.030(2) . ?
Fe2 C36 2.033(2) . ?
Fe2 C29 2.0341(19) . ?
Fe2 C37 2.035(2) . ?
Fe2 C31 2.035(2) . ?
Fe2 C33 2.0374(18) . ?
Fe2 C32 2.039(2) . ?
Fe2 C38 2.040(2) . ?
Fe2 C34 2.043(2) . ?
Fe2 C30 2.045(2) . ?
P1 N3 1.5633(15) . ?
P1 N1 1.5672(15) . ?
P1 O1 1.5933(13) . ?
P1 Cl1 2.0532(7) . ?
P2 N2 1.5846(15) . ?
P2 N1 1.6129(15) . ?
P2 N4 1.6354(16) . ?
P2 N5 1.6617(15) . ?
P3 N2 1.5943(15) . ?
P3 N3 1.6108(15) . ?
P3 N7 1.6495(15) . ?
P3 N6 1.6568(15) . ?
O1 C1 1.389(2) . ?
O2 C6 1.356(2) . ?
O2 C7 1.435(3) . ?
O3 C8 1.197(4) . ?
N4 C9 1.452(2) . ?
N4 C11 1.463(2) . ?
N5 C12 1.462(2) . ?
N5 C13 1.465(2) . ?
N6 C24 1.459(3) . ?
N6 C26 1.465(2) . ?
N7 C28 1.460(2) . ?
N7 C27 1.464(2) . ?
C1 C2 1.372(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.398(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(3) . ?
C4 C8 1.488(3) . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.89(2) . ?
C9 C10 1.512(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.518(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.495(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C18 1.421(3) . ?
C14 C15 1.424(3) . ?
C15 C16 1.422(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.415(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C23 1.412(3) . ?
C19 C20 1.421(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.410(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.416(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.409(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.508(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.518(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.504(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C33 1.424(3) . ?
C29 C30 1.425(3) . ?
C30 C31 1.420(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.415(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.419(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C38 1.407(4) . ?
C34 C35 1.416(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.406(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.416(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.409(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Fe1 C14 41.00(8) . . ?
C15 Fe1 C22 123.68(9) . . ?
C14 Fe1 C22 160.42(9) . . ?
C15 Fe1 C16 40.87(9) . . ?
C14 Fe1 C16 68.57(8) . . ?
C22 Fe1 C16 107.73(9) . . ?
C15 Fe1 C23 105.91(9) . . ?
C14 Fe1 C23 123.56(9) . . ?
C22 Fe1 C23 40.36(9) . . ?
C16 Fe1 C23 120.28(10) . . ?
C15 Fe1 C19 119.42(9) . . ?
C14 Fe1 C19 106.75(8) . . ?
C22 Fe1 C19 67.99(9) . . ?
C16 Fe1 C19 154.97(10) . . ?
C23 Fe1 C19 40.40(9) . . ?
C15 Fe1 C20 155.58(9) . . ?
C14 Fe1 C20 121.23(8) . . ?
C22 Fe1 C20 67.93(9) . . ?
C16 Fe1 C20 162.76(10) . . ?
C23 Fe1 C20 68.03(9) . . ?
C19 Fe1 C20 40.66(9) . . ?
C15 Fe1 C21 161.44(9) . . ?
C14 Fe1 C21 156.96(9) . . ?
C22 Fe1 C21 40.51(9) . . ?
C16 Fe1 C21 125.69(9) . . ?
C23 Fe1 C21 68.02(9) . . ?
C19 Fe1 C21 68.11(9) . . ?
C20 Fe1 C21 40.30(9) . . ?
C15 Fe1 C18 68.36(8) . . ?
C14 Fe1 C18 40.72(8) . . ?
C22 Fe1 C18 157.38(9) . . ?
C16 Fe1 C18 67.68(9) . . ?
C23 Fe1 C18 161.49(9) . . ?
C19 Fe1 C18 125.73(9) . . ?
C20 Fe1 C18 109.48(9) . . ?
C21 Fe1 C18 122.82(9) . . ?
C15 Fe1 C17 68.30(9) . . ?
C14 Fe1 C17 68.49(8) . . ?
C22 Fe1 C17 121.87(9) . . ?
C16 Fe1 C17 40.00(10) . . ?
C23 Fe1 C17 155.68(10) . . ?
C19 Fe1 C17 163.20(10) . . ?
C20 Fe1 C17 126.87(10) . . ?
C21 Fe1 C17 109.57(9) . . ?
C18 Fe1 C17 40.38(8) . . ?
C35 Fe2 C36 40.49(11) . . ?
C35 Fe2 C29 108.81(9) . . ?
C36 Fe2 C29 127.60(9) . . ?
C35 Fe2 C37 68.17(10) . . ?
C36 Fe2 C37 40.72(10) . . ?
C29 Fe2 C37 165.07(9) . . ?
C35 Fe2 C31 154.21(10) . . ?
C36 Fe2 C31 119.30(10) . . ?
C29 Fe2 C31 68.86(8) . . ?
C37 Fe2 C31 107.11(10) . . ?
C35 Fe2 C33 127.65(9) . . ?
C36 Fe2 C33 165.44(9) . . ?
C29 Fe2 C33 40.95(7) . . ?
C37 Fe2 C33 152.42(9) . . ?
C31 Fe2 C33 68.45(8) . . ?
C35 Fe2 C32 164.48(10) . . ?
C36 Fe2 C32 152.85(10) . . ?
C29 Fe2 C32 68.94(8) . . ?
C37 Fe2 C32 118.03(9) . . ?
C31 Fe2 C32 40.64(8) . . ?
C33 Fe2 C32 40.75(7) . . ?
C35 Fe2 C38 68.09(10) . . ?
C36 Fe2 C38 68.26(10) . . ?
C29 Fe2 C38 153.46(9) . . ?
C37 Fe2 C38 40.46(10) . . ?
C31 Fe2 C38 125.75(10) . . ?
C33 Fe2 C38 118.63(9) . . ?
C32 Fe2 C38 106.66(9) . . ?
C35 Fe2 C34 40.68(11) . . ?
C36 Fe2 C34 68.29(11) . . ?
C29 Fe2 C34 119.92(9) . . ?
C37 Fe2 C34 68.05(11) . . ?
C31 Fe2 C34 163.21(10) . . ?
C33 Fe2 C34 107.93(9) . . ?
C32 Fe2 C34 126.05(10) . . ?
C38 Fe2 C34 40.31(10) . . ?
C35 Fe2 C30 120.56(10) . . ?
C36 Fe2 C30 108.57(10) . . ?
C29 Fe2 C30 40.89(7) . . ?
C37 Fe2 C30 126.91(10) . . ?
C31 Fe2 C30 40.72(8) . . ?
C33 Fe2 C30 68.48(8) . . ?
C32 Fe2 C30 68.50(8) . . ?
C38 Fe2 C30 163.83(10) . . ?
C34 Fe2 C30 154.83(10) . . ?
N3 P1 N1 122.32(8) . . ?
N3 P1 O1 107.33(8) . . ?
N1 P1 O1 110.17(8) . . ?
N3 P1 Cl1 106.36(6) . . ?
N1 P1 Cl1 108.69(6) . . ?
O1 P1 Cl1 99.54(5) . . ?
N2 P2 N1 112.72(8) . . ?
N2 P2 N4 112.92(8) . . ?
N1 P2 N4 112.15(8) . . ?
N2 P2 N5 112.70(8) . . ?
N1 P2 N5 110.48(8) . . ?
N4 P2 N5 94.59(8) . . ?
N2 P3 N3 113.70(8) . . ?
N2 P3 N7 111.63(8) . . ?
N3 P3 N7 112.59(8) . . ?
N2 P3 N6 112.23(8) . . ?
N3 P3 N6 110.47(8) . . ?
N7 P3 N6 94.77(8) . . ?
C1 O1 P1 121.85(11) . . ?
C6 O2 C7 117.05(16) . . ?
P1 N1 P2 120.55(9) . . ?
P2 N2 P3 128.76(10) . . ?
P1 N3 P3 120.13(9) . . ?
C9 N4 C11 119.53(15) . . ?
C9 N4 P2 123.88(13) . . ?
C11 N4 P2 114.01(13) . . ?
C12 N5 C13 116.86(15) . . ?
C12 N5 P2 111.04(12) . . ?
C13 N5 P2 117.60(12) . . ?
C24 N6 C26 116.69(16) . . ?
C24 N6 P3 118.39(13) . . ?
C26 N6 P3 108.03(12) . . ?
C28 N7 C27 117.96(15) . . ?
C28 N7 P3 122.67(12) . . ?
C27 N7 P3 112.16(13) . . ?
C2 C1 O1 120.92(18) . . ?
C2 C1 C6 121.97(17) . . ?
O1 C1 C6 117.06(16) . . ?
C1 C2 C3 119.0(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.53(19) . . ?
C3 C4 C8 119.6(2) . . ?
C5 C4 C8 118.8(2) . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
O2 C6 C5 125.78(19) . . ?
O2 C6 C1 115.75(16) . . ?
C5 C6 C1 118.47(19) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C4 125.1(3) . . ?
O3 C8 H8 125.5(15) . . ?
C4 C8 H8 109.4(15) . . ?
N4 C9 C10 112.8(2) . . ?
N4 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N4 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 C12 105.95(14) . . ?
N4 C11 H11A 110.5 . . ?
C12 C11 H11A 110.5 . . ?
N4 C11 H11B 110.5 . . ?
C12 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
N5 C12 C11 106.31(15) . . ?
N5 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
N5 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
N5 C13 C14 113.14(15) . . ?
N5 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N5 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C18 C14 C15 107.34(17) . . ?
C18 C14 C13 125.30(18) . . ?
C15 C14 C13 127.33(18) . . ?
C18 C14 Fe1 70.15(11) . . ?
C15 C14 Fe1 69.32(11) . . ?
C13 C14 Fe1 124.39(13) . . ?
C16 C15 C14 107.60(19) . . ?
C16 C15 Fe1 69.92(12) . . ?
C14 C15 Fe1 69.69(11) . . ?
C16 C15 H15 126.2 . . ?
C14 C15 H15 126.2 . . ?
Fe1 C15 H15 125.8 . . ?
C17 C16 C15 108.66(19) . . ?
C17 C16 Fe1 70.43(13) . . ?
C15 C16 Fe1 69.21(12) . . ?
C17 C16 H16 125.7 . . ?
C15 C16 H16 125.7 . . ?
Fe1 C16 H16 126.3 . . ?
C16 C17 C18 108.03(19) . . ?
C16 C17 Fe1 69.58(13) . . ?
C18 C17 Fe1 69.74(11) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
Fe1 C17 H17 126.3 . . ?
C17 C18 C14 108.36(19) . . ?
C17 C18 Fe1 69.89(12) . . ?
C14 C18 Fe1 69.13(11) . . ?
C17 C18 H18 125.8 . . ?
C14 C18 H18 125.8 . . ?
Fe1 C18 H18 126.7 . . ?
C23 C19 C20 107.7(2) . . ?
C23 C19 Fe1 69.80(13) . . ?
C20 C19 Fe1 69.71(12) . . ?
C23 C19 H19 126.1 . . ?
C20 C19 H19 126.1 . . ?
Fe1 C19 H19 125.9 . . ?
C21 C20 C19 108.1(2) . . ?
C21 C20 Fe1 69.97(12) . . ?
C19 C20 Fe1 69.64(13) . . ?
C21 C20 H20 125.9 . . ?
C19 C20 H20 125.9 . . ?
Fe1 C20 H20 126.0 . . ?
C20 C21 C22 107.7(2) . . ?
C20 C21 Fe1 69.73(12) . . ?
C22 C21 Fe1 69.38(12) . . ?
C20 C21 H21 126.1 . . ?
C22 C21 H21 126.1 . . ?
Fe1 C21 H21 126.3 . . ?
C23 C22 C21 108.3(2) . . ?
C23 C22 Fe1 70.02(12) . . ?
C21 C22 Fe1 70.10(12) . . ?
C23 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
Fe1 C22 H22 125.6 . . ?
C22 C23 C19 108.1(2) . . ?
C22 C23 Fe1 69.62(12) . . ?
C19 C23 Fe1 69.80(12) . . ?
C22 C23 H23 126.0 . . ?
C19 C23 H23 126.0 . . ?
Fe1 C23 H23 126.2 . . ?
N6 C24 C25 111.27(18) . . ?
N6 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
N6 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 C27 105.00(15) . . ?
N6 C26 H26A 110.7 . . ?
C27 C26 H26A 110.7 . . ?
N6 C26 H26B 110.7 . . ?
C27 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
N7 C27 C26 105.85(15) . . ?
N7 C27 H27A 110.6 . . ?
C26 C27 H27A 110.6 . . ?
N7 C27 H27B 110.6 . . ?
C26 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
N7 C28 C29 111.82(16) . . ?
N7 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
N7 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C33 C29 C30 107.46(17) . . ?
C33 C29 C28 125.11(16) . . ?
C30 C29 C28 127.24(17) . . ?
C33 C29 Fe2 69.65(10) . . ?
C30 C29 Fe2 69.96(11) . . ?
C28 C29 Fe2 129.59(14) . . ?
C31 C30 C29 107.99(18) . . ?
C31 C30 Fe2 69.29(12) . . ?
C29 C30 Fe2 69.15(11) . . ?
C31 C30 H30 126.0 . . ?
C29 C30 H30 126.0 . . ?
Fe2 C30 H30 127.1 . . ?
C32 C31 C30 108.35(17) . . ?
C32 C31 Fe2 69.82(12) . . ?
C30 C31 Fe2 69.99(12) . . ?
C32 C31 H31 125.8 . . ?
C30 C31 H31 125.8 . . ?
Fe2 C31 H31 125.9 . . ?
C31 C32 C33 107.85(18) . . ?
C31 C32 Fe2 69.54(12) . . ?
C33 C32 Fe2 69.56(11) . . ?
C31 C32 H32 126.1 . . ?
C33 C32 H32 126.1 . . ?
Fe2 C32 H32 126.4 . . ?
C32 C33 C29 108.33(17) . . ?
C32 C33 Fe2 69.70(11) . . ?
C29 C33 Fe2 69.40(10) . . ?
C32 C33 H33 125.8 . . ?
C29 C33 H33 125.8 . . ?
Fe2 C33 H33 126.6 . . ?
C38 C34 C35 107.7(2) . . ?
C38 C34 Fe2 69.73(14) . . ?
C35 C34 Fe2 69.19(14) . . ?
C38 C34 H34 126.2 . . ?
C35 C34 H34 126.2 . . ?
Fe2 C34 H34 126.5 . . ?
C36 C35 C34 108.3(2) . . ?
C36 C35 Fe2 69.86(14) . . ?
C34 C35 Fe2 70.13(14) . . ?
C36 C35 H35 125.8 . . ?
C34 C35 H35 125.8 . . ?
Fe2 C35 H35 125.8 . . ?
C35 C36 C37 107.7(2) . . ?
C35 C36 Fe2 69.65(13) . . ?
C37 C36 Fe2 69.73(13) . . ?
C35 C36 H36 126.1 . . ?
C37 C36 H36 126.1 . . ?
Fe2 C36 H36 126.1 . . ?
C38 C37 C36 108.0(2) . . ?
C38 C37 Fe2 69.93(12) . . ?
C36 C37 Fe2 69.55(13) . . ?
C38 C37 H37 126.0 . . ?
C36 C37 H37 126.0 . . ?
Fe2 C37 H37 126.1 . . ?
C34 C38 C37 108.3(2) . . ?
C34 C38 Fe2 69.96(13) . . ?
C37 C38 Fe2 69.61(13) . . ?
C34 C38 H38 125.9 . . ?
C37 C38 H38 125.9 . . ?
Fe2 C38 H38 126.1 . . ?

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
N3 P1 O1 C1 156.82(14) . . . . ?
N1 P1 O1 C1 21.48(16) . . . . ?
Cl1 P1 O1 C1 -92.60(14) . . . . ?
N3 P1 N1 P2 16.19(16) . . . . ?
O1 P1 N1 P2 143.63(10) . . . . ?
Cl1 P1 N1 P2 -108.27(10) . . . . ?
N2 P2 N1 P1 -12.77(14) . . . . ?
N4 P2 N1 P1 -141.54(11) . . . . ?
N5 P2 N1 P1 114.32(11) . . . . ?
N1 P2 N2 P3 1.80(16) . . . . ?
N4 P2 N2 P3 130.17(12) . . . . ?
N5 P2 N2 P3 -124.10(12) . . . . ?
N3 P3 N2 P2 6.12(16) . . . . ?
N7 P3 N2 P2 134.83(12) . . . . ?
N6 P3 N2 P2 -120.19(12) . . . . ?
N1 P1 N3 P3 -7.31(16) . . . . ?
O1 P1 N3 P3 -135.98(10) . . . . ?
Cl1 P1 N3 P3 118.21(10) . . . . ?
N2 P3 N3 P1 -3.37(14) . . . . ?
N7 P3 N3 P1 -131.58(11) . . . . ?
N6 P3 N3 P1 123.85(11) . . . . ?
N2 P2 N4 C9 -82.16(18) . . . . ?
N1 P2 N4 C9 46.50(18) . . . . ?
N5 P2 N4 C9 160.81(17) . . . . ?
N2 P2 N4 C11 116.20(14) . . . . ?
N1 P2 N4 C11 -115.13(14) . . . . ?
N5 P2 N4 C11 -0.82(14) . . . . ?
N2 P2 N5 C12 -98.92(13) . . . . ?
N1 P2 N5 C12 133.98(12) . . . . ?
N4 P2 N5 C12 18.28(13) . . . . ?
N2 P2 N5 C13 39.43(16) . . . . ?
N1 P2 N5 C13 -87.66(15) . . . . ?
N4 P2 N5 C13 156.63(14) . . . . ?
N2 P3 N6 C24 48.12(17) . . . . ?
N3 P3 N6 C24 -79.91(17) . . . . ?
N7 P3 N6 C24 163.82(16) . . . . ?
N2 P3 N6 C26 -87.35(14) . . . . ?
N3 P3 N6 C26 144.62(12) . . . . ?
N7 P3 N6 C26 28.35(13) . . . . ?
N2 P3 N7 C28 -102.02(15) . . . . ?
N3 P3 N7 C28 27.28(17) . . . . ?
N6 P3 N7 C28 141.79(15) . . . . ?
N2 P3 N7 C27 108.37(13) . . . . ?
N3 P3 N7 C27 -122.33(13) . . . . ?
N6 P3 N7 C27 -7.82(14) . . . . ?
P1 O1 C1 C2 82.6(2) . . . . ?
P1 O1 C1 C6 -99.90(17) . . . . ?
O1 C1 C2 C3 178.27(17) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C2 C3 C4 C8 177.14(19) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C8 C4 C5 C6 -175.76(18) . . . . ?
C7 O2 C6 C5 -5.5(3) . . . . ?
C7 O2 C6 C1 174.21(17) . . . . ?
C4 C5 C6 O2 178.24(18) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
C2 C1 C6 O2 -179.21(17) . . . . ?
O1 C1 C6 O2 3.3(2) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
O1 C1 C6 C5 -176.98(16) . . . . ?
C3 C4 C8 O3 -175.2(2) . . . . ?
C5 C4 C8 O3 1.6(4) . . . . ?
C11 N4 C9 C10 -75.2(2) . . . . ?
P2 N4 C9 C10 124.08(19) . . . . ?
C9 N4 C11 C12 -178.21(17) . . . . ?
P2 N4 C11 C12 -15.71(19) . . . . ?
C13 N5 C12 C11 -167.97(15) . . . . ?
P2 N5 C12 C11 -29.27(17) . . . . ?
N4 C11 C12 N5 27.3(2) . . . . ?
C12 N5 C13 C14 -73.8(2) . . . . ?
P2 N5 C13 C14 150.21(14) . . . . ?
N5 C13 C14 C18 -95.2(2) . . . . ?
N5 C13 C14 C15 86.8(2) . . . . ?
N5 C13 C14 Fe1 175.91(13) . . . . ?
C18 C14 C15 C16 -0.2(2) . . . . ?
C13 C14 C15 C16 178.02(19) . . . . ?
Fe1 C14 C15 C16 59.90(15) . . . . ?
C18 C14 C15 Fe1 -60.13(14) . . . . ?
C13 C14 C15 Fe1 118.12(19) . . . . ?
C14 C15 C16 C17 -0.2(2) . . . . ?
Fe1 C15 C16 C17 59.57(15) . . . . ?
C14 C15 C16 Fe1 -59.76(14) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
Fe1 C16 C17 C18 59.34(15) . . . . ?
C15 C16 C17 Fe1 -58.82(15) . . . . ?
C16 C17 C18 C14 -0.7(2) . . . . ?
Fe1 C17 C18 C14 58.58(14) . . . . ?
C16 C17 C18 Fe1 -59.25(15) . . . . ?
C15 C14 C18 C17 0.5(2) . . . . ?
C13 C14 C18 C17 -177.74(18) . . . . ?
Fe1 C14 C18 C17 -59.05(14) . . . . ?
C15 C14 C18 Fe1 59.60(14) . . . . ?
C13 C14 C18 Fe1 -118.69(19) . . . . ?
C23 C19 C20 C21 -0.1(2) . . . . ?
Fe1 C19 C20 C21 59.61(15) . . . . ?
C23 C19 C20 Fe1 -59.69(16) . . . . ?
C19 C20 C21 C22 -0.2(2) . . . . ?
Fe1 C20 C21 C22 59.19(15) . . . . ?
C19 C20 C21 Fe1 -59.40(15) . . . . ?
C20 C21 C22 C23 0.4(2) . . . . ?
Fe1 C21 C22 C23 59.82(16) . . . . ?
C20 C21 C22 Fe1 -59.41(15) . . . . ?
C21 C22 C23 C19 -0.5(3) . . . . ?
Fe1 C22 C23 C19 59.41(16) . . . . ?
C21 C22 C23 Fe1 -59.87(15) . . . . ?
C20 C19 C23 C22 0.3(3) . . . . ?
Fe1 C19 C23 C22 -59.30(16) . . . . ?
C20 C19 C23 Fe1 59.63(15) . . . . ?
C26 N6 C24 C25 -68.4(2) . . . . ?
P3 N6 C24 C25 159.85(17) . . . . ?
C24 N6 C26 C27 -175.82(16) . . . . ?
P3 N6 C26 C27 -39.49(17) . . . . ?
C28 N7 C27 C26 -165.26(16) . . . . ?
P3 N7 C27 C26 -14.08(19) . . . . ?
N6 C26 C27 N7 33.0(2) . . . . ?
C27 N7 C28 C29 46.6(2) . . . . ?
P3 N7 C28 C29 -101.41(17) . . . . ?
N7 C28 C29 C33 60.3(2) . . . . ?
N7 C28 C29 C30 -114.0(2) . . . . ?
N7 C28 C29 Fe2 152.03(14) . . . . ?
C33 C29 C30 C31 1.3(2) . . . . ?
C28 C29 C30 C31 176.35(19) . . . . ?
Fe2 C29 C30 C31 -58.56(15) . . . . ?
C33 C29 C30 Fe2 59.81(13) . . . . ?
C28 C29 C30 Fe2 -125.1(2) . . . . ?
C29 C30 C31 C32 -1.0(2) . . . . ?
Fe2 C30 C31 C32 -59.50(15) . . . . ?
C29 C30 C31 Fe2 58.48(15) . . . . ?
C30 C31 C32 C33 0.4(2) . . . . ?
Fe2 C31 C32 C33 -59.21(14) . . . . ?
C30 C31 C32 Fe2 59.61(15) . . . . ?
C31 C32 C33 C29 0.4(2) . . . . ?
Fe2 C32 C33 C29 -58.82(13) . . . . ?
C31 C32 C33 Fe2 59.20(14) . . . . ?
C30 C29 C33 C32 -1.0(2) . . . . ?
C28 C29 C33 C32 -176.24(18) . . . . ?
Fe2 C29 C33 C32 59.00(13) . . . . ?
C30 C29 C33 Fe2 -60.01(14) . . . . ?
C28 C29 C33 Fe2 124.76(19) . . . . ?
C38 C34 C35 C36 0.3(3) . . . . ?
Fe2 C34 C35 C36 59.64(18) . . . . ?
C38 C34 C35 Fe2 -59.33(16) . . . . ?
C34 C35 C36 C37 -0.2(3) . . . . ?
Fe2 C35 C36 C37 59.57(18) . . . . ?
C34 C35 C36 Fe2 -59.81(17) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
Fe2 C36 C37 C38 59.59(17) . . . . ?
C35 C36 C37 Fe2 -59.53(17) . . . . ?
C35 C34 C38 C37 -0.3(3) . . . . ?
Fe2 C34 C38 C37 -59.26(17) . . . . ?
C35 C34 C38 Fe2 58.99(16) . . . . ?
C36 C37 C38 C34 0.1(3) . . . . ?
Fe2 C37 C38 C34 59.49(16) . . . . ?
C36 C37 C38 Fe2 -59.36(17) . . . . ?

_refine_diff_density_max         0.390
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2151935'
loop_
_audit_author_name
_audit_author_address
'Tuncer Hokelek'
;Hacettepe University
Turkey
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H54 Fe2 N7 O6 P3'
_chemical_formula_sum            'C46 H54 Fe2 N7 O6 P3'
_chemical_formula_weight         1005.57

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9758(3)
_cell_length_b                   15.0047(5)
_cell_length_c                   16.6583(5)
_cell_angle_alpha                69.954(3)
_cell_angle_beta                 81.274(4)
_cell_angle_gamma                78.140(4)
_cell_volume                     2283.44(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    172(2)
_cell_measurement_reflns_used    7899
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      172(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            27862
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.306
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10449
_reflns_number_gt                8045
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012) and PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+1.1818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10449
_refine_ls_number_parameters     589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1086
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
H8 H 0.707(3) -0.196(2) -0.0545(18) 0.044(8) Uiso 1 1 d . . . . .
H16 H 0.588(3) 0.511(2) 0.068(2) 0.061(10) Uiso 1 1 d . . . . .
Fe2 Fe 0.02044(4) 0.49639(2) 0.18760(2) 0.02883(10) Uani 1 1 d . . . . .
Fe1 Fe 0.23293(4) 0.35938(3) 0.52115(2) 0.03042(10) Uani 1 1 d . . . . .
P1 P 0.43539(6) 0.03201(4) 0.26324(4) 0.02218(13) Uani 1 1 d . . . . .
P2 P 0.26417(6) 0.02252(4) 0.41174(4) 0.02347(13) Uani 1 1 d . . . . .
P3 P 0.15621(6) 0.08662(4) 0.24814(4) 0.02590(14) Uani 1 1 d . . . . .
O1 O 0.50010(16) -0.07374(11) 0.26151(10) 0.0267(3) Uani 1 1 d . . . . .
O2 O 0.4553(2) -0.24427(12) 0.28743(10) 0.0371(4) Uani 1 1 d . . . . .
O3 O 0.6772(2) -0.32273(14) 0.01044(12) 0.0509(5) Uani 1 1 d . . . . .
O4 O 0.56537(16) 0.08341(11) 0.21702(10) 0.0282(4) Uani 1 1 d . . . . .
O5 O 0.6335(2) 0.17970(12) 0.05709(11) 0.0399(4) Uani 1 1 d . . . . .
O6 O 0.5241(2) 0.52608(15) 0.17274(16) 0.0600(6) Uani 1 1 d . . . . .
N1 N 0.41396(18) 0.02518(13) 0.36007(12) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.1443(2) 0.05626(15) 0.34960(13) 0.0328(5) Uani 1 1 d . . . . .
N3 N 0.3127(2) 0.07763(14) 0.20526(12) 0.0282(4) Uani 1 1 d . . . . .
N4 N 0.2563(2) -0.08397(14) 0.48615(13) 0.0319(5) Uani 1 1 d . . . . .
N5 N 0.2405(2) 0.08204(14) 0.48120(12) 0.0284(4) Uani 1 1 d . . . . .
N6 N 0.0646(2) 0.03002(15) 0.21266(15) 0.0370(5) Uani 1 1 d . . . . .
N7 N 0.0662(2) 0.19305(14) 0.20338(15) 0.0355(5) Uani 1 1 d . . . . .
C1 C 0.5383(2) -0.10778(16) 0.19276(14) 0.0254(5) Uani 1 1 d . . . . .
C2 C 0.5958(3) -0.05600(18) 0.11456(16) 0.0361(6) Uani 1 1 d . . . . .
H2 H 0.605915 0.007393 0.103940 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6385(3) -0.09963(18) 0.05173(16) 0.0383(6) Uani 1 1 d . . . . .
H3 H 0.675477 -0.064786 -0.001829 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6265(3) -0.19453(18) 0.06823(15) 0.0315(5) Uani 1 1 d . . . . .
C5 C 0.5672(3) -0.24647(17) 0.14777(15) 0.0298(5) Uani 1 1 d . . . . .
H5 H 0.560060 -0.310546 0.159106 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5196(2) -0.20263(16) 0.20913(14) 0.0274(5) Uani 1 1 d . . . . .
C7 C 0.4240(4) -0.3376(2) 0.30300(19) 0.0584(9) Uani 1 1 d . . . . .
H7A H 0.371736 -0.357293 0.357584 0.088 Uiso 1 1 calc R U . . .
H7B H 0.507934 -0.382459 0.303269 0.088 Uiso 1 1 calc R U . . .
H7C H 0.371355 -0.335802 0.258642 0.088 Uiso 1 1 calc R U . . .
C8 C 0.6758(3) -0.2402(2) 0.00153(17) 0.0398(6) Uani 1 1 d . . . . .
C9 C 0.5617(2) 0.18114(16) 0.19631(15) 0.0265(5) Uani 1 1 d . . . . .
C10 C 0.5323(3) 0.2254(2) 0.25814(18) 0.0446(7) Uani 1 1 d . . . . .
H10 H 0.510970 0.190119 0.315033 0.054 Uiso 1 1 calc R U . . .
C11 C 0.5346(3) 0.3229(2) 0.2352(2) 0.0506(8) Uani 1 1 d . . . . .
H11 H 0.515408 0.353210 0.276847 0.061 Uiso 1 1 calc R U . . .
C12 C 0.5654(2) 0.37537(18) 0.15040(18) 0.0352(6) Uani 1 1 d . . . . .
C13 C 0.6015(2) 0.32931(17) 0.08907(16) 0.0318(5) Uani 1 1 d . . . . .
H13 H 0.626974 0.364070 0.032681 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5999(2) 0.23201(17) 0.11140(15) 0.0272(5) Uani 1 1 d . . . . .
C15 C 0.6954(4) 0.2264(2) -0.02584(17) 0.0519(8) Uani 1 1 d . . . . .
H15A H 0.718255 0.182381 -0.058159 0.078 Uiso 1 1 calc R U . . .
H15B H 0.777494 0.246725 -0.019916 0.078 Uiso 1 1 calc R U . . .
H15C H 0.632178 0.281354 -0.055253 0.078 Uiso 1 1 calc R U . . .
C16 C 0.5633(3) 0.4794(2) 0.1256(2) 0.0430(7) Uani 1 1 d . . . . .
C17 C 0.2490(3) 0.01552(18) 0.56952(15) 0.0387(6) Uani 1 1 d . . . . .
H17A H 0.191312 0.043696 0.609934 0.046 Uiso 1 1 calc R U . . .
H17B H 0.342980 -0.000810 0.585022 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1983(3) -0.07218(19) 0.56845(16) 0.0395(6) Uani 1 1 d . . . . .
H18A H 0.230478 -0.128283 0.615617 0.047 Uiso 1 1 calc R U . . .
H18B H 0.098636 -0.062105 0.572552 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2186(3) -0.16021(19) 0.46392(19) 0.0470(7) Uani 1 1 d . . . . .
H19A H 0.260948 -0.158628 0.407144 0.056 Uiso 1 1 calc R U . . .
H19B H 0.119706 -0.149275 0.462155 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2628(4) -0.2578(2) 0.5270(3) 0.0668(10) Uani 1 1 d . . . . .
H20A H 0.252721 -0.306707 0.504324 0.100 Uiso 1 1 calc R U . . .
H20B H 0.206591 -0.264676 0.580195 0.100 Uiso 1 1 calc R U . . .
H20C H 0.357350 -0.264454 0.536639 0.100 Uiso 1 1 calc R U . . .
C21 C 0.2961(3) 0.17074(17) 0.46157(15) 0.0312(5) Uani 1 1 d . . . . .
H21A H 0.276530 0.212377 0.404119 0.037 Uiso 1 1 calc R U . . .
H21B H 0.395105 0.155765 0.463602 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2331(3) 0.22151(17) 0.52513(15) 0.0307(5) Uani 1 1 d . . . . .
C23 C 0.2984(3) 0.2215(2) 0.59508(17) 0.0405(6) Uani 1 1 d . . . . .
H23 H 0.388646 0.193847 0.606822 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2029(3) 0.2708(2) 0.64406(17) 0.0457(7) Uani 1 1 d . . . . .
H24 H 0.219355 0.281168 0.693386 0.055 Uiso 1 1 calc R U . . .
C25 C 0.0782(3) 0.30142(18) 0.60450(16) 0.0371(6) Uani 1 1 d . . . . .
H25 H -0.001904 0.335502 0.623334 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0965(3) 0.27111(17) 0.53100(15) 0.0307(5) Uani 1 1 d . . . . .
H26 H 0.030535 0.281885 0.493352 0.037 Uiso 1 1 calc R U . . .
C27 C 0.4007(3) 0.4244(3) 0.4798(3) 0.0746(13) Uani 1 1 d . . . . .
H27 H 0.490180 0.395163 0.492129 0.089 Uiso 1 1 calc R U . . .
C28 C 0.3360(4) 0.4269(3) 0.4094(3) 0.0741(13) Uani 1 1 d . . . . .
H28 H 0.375326 0.399482 0.367304 0.089 Uiso 1 1 calc R U . . .
C29 C 0.2025(4) 0.4778(2) 0.41379(18) 0.0486(8) Uani 1 1 d . . . . .
H29 H 0.137428 0.490541 0.375110 0.058 Uiso 1 1 calc R U . . .
C30 C 0.1848(3) 0.50603(18) 0.48728(17) 0.0354(6) Uani 1 1 d . . . . .
H30 H 0.105201 0.540642 0.506046 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3073(3) 0.4733(2) 0.5276(2) 0.0490(7) Uani 1 1 d . . . . .
H31 H 0.323348 0.482640 0.577455 0.059 Uiso 1 1 calc R U . . .
C32 C -0.0638(3) 0.0873(2) 0.1864(2) 0.0547(8) Uani 1 1 d . . . . .
H32A H -0.134754 0.075149 0.233708 0.066 Uiso 1 1 calc R U . . .
H32B H -0.090992 0.072472 0.139529 0.066 Uiso 1 1 calc R U . . .
C33 C -0.0439(3) 0.19044(19) 0.15798(19) 0.0429(7) Uani 1 1 d . . . . .
H33A H -0.020122 0.213457 0.096535 0.051 Uiso 1 1 calc R U . . .
H33B H -0.127494 0.230609 0.171734 0.051 Uiso 1 1 calc R U . . .
C34 C 0.0777(4) -0.0743(2) 0.2441(2) 0.0583(9) Uani 1 1 d . . . . .
H34A H 0.169506 -0.101224 0.262187 0.070 Uiso 1 1 calc R U . . .
H34B H 0.013069 -0.092486 0.294240 0.070 Uiso 1 1 calc R U . . .
C35 C 0.0540(8) -0.1166(3) 0.1829(4) 0.141(3) Uani 1 1 d . . . . .
H35A H 0.087695 -0.184460 0.202515 0.211 Uiso 1 1 calc R U . . .
H35B H 0.101185 -0.087541 0.128349 0.211 Uiso 1 1 calc R U . . .
H35C H -0.042865 -0.105939 0.177196 0.211 Uiso 1 1 calc R U . . .
C36 C 0.1152(2) 0.28358(16) 0.18408(16) 0.0308(5) Uani 1 1 d . . . . .
H36A H 0.129297 0.312440 0.122337 0.037 Uiso 1 1 calc R U . . .
H36B H 0.203218 0.270953 0.207286 0.037 Uiso 1 1 calc R U . . .
C37 C 0.0174(2) 0.35311(16) 0.22016(15) 0.0272(5) Uani 1 1 d . . . . .
C38 C 0.0333(3) 0.37668(19) 0.29337(16) 0.0379(6) Uani 1 1 d . . . . .
H38 H 0.106258 0.350881 0.327665 0.045 Uiso 1 1 calc R U . . .
C39 C -0.0799(3) 0.4456(2) 0.30528(19) 0.0506(8) Uani 1 1 d . . . . .
H39 H -0.094131 0.473379 0.348565 0.061 Uiso 1 1 calc R U . . .
C40 C -0.1672(3) 0.4652(2) 0.2411(2) 0.0555(9) Uani 1 1 d . . . . .
H40 H -0.249840 0.507963 0.234440 0.067 Uiso 1 1 calc R U . . .
C41 C -0.1073(3) 0.40828(19) 0.18785(19) 0.0395(6) Uani 1 1 d . . . . .
H41 H -0.143864 0.407515 0.140009 0.047 Uiso 1 1 calc R U . . .
C42 C 0.1978(3) 0.5495(2) 0.1660(2) 0.0564(9) Uani 1 1 d . . . . .
H42 H 0.272895 0.523100 0.198497 0.068 Uiso 1 1 calc R U . . .
C43 C 0.1750(4) 0.5273(2) 0.0949(2) 0.0693(12) Uani 1 1 d . . . . .
H43 H 0.232516 0.483681 0.071368 0.083 Uiso 1 1 calc R U . . .
C44 C 0.0495(5) 0.5828(3) 0.0651(2) 0.0728(12) Uani 1 1 d . . . . .
H44 H 0.009175 0.582270 0.018457 0.087 Uiso 1 1 calc R U . . .
C45 C -0.0032(4) 0.6385(2) 0.1180(2) 0.0659(10) Uani 1 1 d . . . . .
H45 H -0.085221 0.681876 0.113213 0.079 Uiso 1 1 calc R U . . .
C46 C 0.0888(4) 0.6178(2) 0.1795(2) 0.0565(9) Uani 1 1 d . . . . .
H46 H 0.078560 0.645373 0.222748 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 C41 2.014(3) . ?
Fe2 C43 2.015(3) . ?
Fe2 C40 2.021(3) . ?
Fe2 C42 2.021(3) . ?
Fe2 C44 2.023(3) . ?
Fe2 C46 2.029(3) . ?
Fe2 C39 2.029(3) . ?
Fe2 C45 2.032(3) . ?
Fe2 C37 2.035(2) . ?
Fe2 C38 2.038(2) . ?
Fe1 C27 2.022(3) . ?
Fe1 C28 2.025(3) . ?
Fe1 C25 2.035(3) . ?
Fe1 C31 2.038(3) . ?
Fe1 C26 2.039(2) . ?
Fe1 C24 2.040(3) . ?
Fe1 C23 2.041(3) . ?
Fe1 C30 2.046(3) . ?
Fe1 C22 2.046(2) . ?
Fe1 C29 2.052(3) . ?
P1 N1 1.5649(19) . ?
P1 N3 1.569(2) . ?
P1 O1 1.5938(16) . ?
P1 O4 1.6031(16) . ?
P2 N2 1.589(2) . ?
P2 N1 1.6081(18) . ?
P2 N5 1.653(2) . ?
P2 N4 1.661(2) . ?
P3 N2 1.585(2) . ?
P3 N3 1.614(2) . ?
P3 N7 1.646(2) . ?
P3 N6 1.653(2) . ?
O1 C1 1.381(3) . ?
O2 C6 1.362(3) . ?
O2 C7 1.425(3) . ?
O3 C8 1.193(3) . ?
O4 C9 1.380(3) . ?
O5 C14 1.354(3) . ?
O5 C15 1.427(3) . ?
O6 C16 1.196(4) . ?
N4 C19 1.448(3) . ?
N4 C18 1.459(3) . ?
N5 C21 1.461(3) . ?
N5 C17 1.471(3) . ?
N6 C32 1.426(4) . ?
N6 C34 1.455(4) . ?
N7 C33 1.438(3) . ?
N7 C36 1.454(3) . ?
C1 C2 1.376(3) . ?
C1 C6 1.401(3) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(3) . ?
C4 C8 1.471(3) . ?
C5 C6 1.374(3) . ?
C5 H5 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.99(3) . ?
C9 C10 1.373(3) . ?
C9 C14 1.394(3) . ?
C10 C11 1.383(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(4) . ?
C12 C16 1.469(4) . ?
C13 C14 1.380(3) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.93(3) . ?
C17 C18 1.510(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.505(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.500(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.419(4) . ?
C22 C26 1.419(3) . ?
C23 C24 1.417(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.414(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.421(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C31 1.391(4) . ?
C27 C28 1.407(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.397(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.403(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.400(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.501(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.440(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.495(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C41 1.413(3) . ?
C37 C38 1.420(4) . ?
C38 C39 1.405(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.396(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.423(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C46 1.381(5) . ?
C42 C43 1.397(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.408(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.393(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.392(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41 Fe2 C43 121.58(14) . . ?
C41 Fe2 C40 41.30(11) . . ?
C43 Fe2 C40 157.84(17) . . ?
C41 Fe2 C42 157.61(13) . . ?
C43 Fe2 C42 40.49(15) . . ?
C40 Fe2 C42 159.99(14) . . ?
C41 Fe2 C44 106.96(14) . . ?
C43 Fe2 C44 40.83(17) . . ?
C40 Fe2 C44 121.79(18) . . ?
C42 Fe2 C44 68.21(15) . . ?
C41 Fe2 C46 160.40(13) . . ?
C43 Fe2 C46 67.40(14) . . ?
C40 Fe2 C46 124.22(14) . . ?
C42 Fe2 C46 39.86(14) . . ?
C44 Fe2 C46 67.48(14) . . ?
C41 Fe2 C39 68.57(12) . . ?
C43 Fe2 C39 160.45(17) . . ?
C40 Fe2 C39 40.31(13) . . ?
C42 Fe2 C39 124.33(14) . . ?
C44 Fe2 C39 157.44(17) . . ?
C46 Fe2 C39 108.90(13) . . ?
C41 Fe2 C45 123.62(14) . . ?
C43 Fe2 C45 67.89(15) . . ?
C40 Fe2 C45 107.76(15) . . ?
C42 Fe2 C45 67.68(15) . . ?
C44 Fe2 C45 40.17(15) . . ?
C46 Fe2 C45 40.10(14) . . ?
C39 Fe2 C45 122.60(15) . . ?
C41 Fe2 C37 40.83(10) . . ?
C43 Fe2 C37 107.15(12) . . ?
C40 Fe2 C37 69.00(11) . . ?
C42 Fe2 C37 122.18(12) . . ?
C44 Fe2 C37 123.31(13) . . ?
C46 Fe2 C37 158.02(13) . . ?
C39 Fe2 C37 68.67(11) . . ?
C45 Fe2 C37 159.77(13) . . ?
C41 Fe2 C38 68.37(12) . . ?
C43 Fe2 C38 124.10(15) . . ?
C40 Fe2 C38 68.11(13) . . ?
C42 Fe2 C38 108.43(13) . . ?
C44 Fe2 C38 160.41(15) . . ?
C46 Fe2 C38 123.18(13) . . ?
C39 Fe2 C38 40.43(12) . . ?
C45 Fe2 C38 158.18(14) . . ?
C37 Fe2 C38 40.80(10) . . ?
C27 Fe1 C28 40.68(17) . . ?
C27 Fe1 C25 157.96(16) . . ?
C28 Fe1 C25 159.82(16) . . ?
C27 Fe1 C31 40.07(13) . . ?
C28 Fe1 C31 67.70(14) . . ?
C25 Fe1 C31 122.77(12) . . ?
C27 Fe1 C26 159.42(13) . . ?
C28 Fe1 C26 123.83(14) . . ?
C25 Fe1 C26 40.83(10) . . ?
C31 Fe1 C26 159.47(11) . . ?
C27 Fe1 C24 121.85(17) . . ?
C28 Fe1 C24 158.56(17) . . ?
C25 Fe1 C24 40.61(11) . . ?
C31 Fe1 C24 106.86(13) . . ?
C26 Fe1 C24 68.53(11) . . ?
C27 Fe1 C23 107.05(14) . . ?
C28 Fe1 C23 123.20(14) . . ?
C25 Fe1 C23 68.26(11) . . ?
C31 Fe1 C23 122.10(12) . . ?
C26 Fe1 C23 68.27(11) . . ?
C24 Fe1 C23 40.64(11) . . ?
C27 Fe1 C30 67.37(12) . . ?
C28 Fe1 C30 67.29(12) . . ?
C25 Fe1 C30 108.52(10) . . ?
C31 Fe1 C30 40.09(11) . . ?
C26 Fe1 C30 124.35(10) . . ?
C24 Fe1 C30 122.82(11) . . ?
C23 Fe1 C30 158.19(11) . . ?
C27 Fe1 C22 122.85(12) . . ?
C28 Fe1 C22 108.32(11) . . ?
C25 Fe1 C22 68.53(10) . . ?
C31 Fe1 C22 158.16(11) . . ?
C26 Fe1 C22 40.64(10) . . ?
C24 Fe1 C22 68.55(11) . . ?
C23 Fe1 C22 40.62(10) . . ?
C30 Fe1 C22 160.20(10) . . ?
C27 Fe1 C29 67.78(16) . . ?
C28 Fe1 C29 40.05(15) . . ?
C25 Fe1 C29 124.02(12) . . ?
C31 Fe1 C29 67.57(13) . . ?
C26 Fe1 C29 109.18(12) . . ?
C24 Fe1 C29 159.09(12) . . ?
C23 Fe1 C29 159.55(11) . . ?
C30 Fe1 C29 40.04(11) . . ?
C22 Fe1 C29 124.18(11) . . ?
N1 P1 N3 119.97(10) . . ?
N1 P1 O1 105.90(9) . . ?
N3 P1 O1 111.82(10) . . ?
N1 P1 O4 110.13(10) . . ?
N3 P1 O4 108.80(10) . . ?
O1 P1 O4 97.99(8) . . ?
N2 P2 N1 112.36(10) . . ?
N2 P2 N5 112.29(11) . . ?
N1 P2 N5 111.99(10) . . ?
N2 P2 N4 113.30(11) . . ?
N1 P2 N4 111.05(10) . . ?
N5 P2 N4 94.67(10) . . ?
N2 P3 N3 113.70(10) . . ?
N2 P3 N7 112.80(12) . . ?
N3 P3 N7 111.72(11) . . ?
N2 P3 N6 112.93(12) . . ?
N3 P3 N6 110.67(11) . . ?
N7 P3 N6 93.38(11) . . ?
C1 O1 P1 129.90(14) . . ?
C6 O2 C7 116.61(19) . . ?
C9 O4 P1 122.59(14) . . ?
C14 O5 C15 116.3(2) . . ?
P1 N1 P2 121.09(12) . . ?
P3 N2 P2 128.59(13) . . ?
P1 N3 P3 120.33(12) . . ?
C19 N4 C18 117.5(2) . . ?
C19 N4 P2 119.67(18) . . ?
C18 N4 P2 110.49(16) . . ?
C21 N5 C17 116.2(2) . . ?
C21 N5 P2 121.26(15) . . ?
C17 N5 P2 111.01(16) . . ?
C32 N6 C34 119.7(2) . . ?
C32 N6 P3 112.19(18) . . ?
C34 N6 P3 121.39(19) . . ?
C33 N7 C36 118.8(2) . . ?
C33 N7 P3 113.87(17) . . ?
C36 N7 P3 124.17(17) . . ?
C2 C1 O1 124.0(2) . . ?
C2 C1 C6 121.1(2) . . ?
O1 C1 C6 114.78(19) . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 C8 119.6(2) . . ?
C5 C4 C8 120.4(2) . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
O2 C6 C5 125.4(2) . . ?
O2 C6 C1 115.4(2) . . ?
C5 C6 C1 119.3(2) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C4 125.1(2) . . ?
O3 C8 H8 120.5(16) . . ?
C4 C8 H8 114.4(16) . . ?
C10 C9 O4 121.3(2) . . ?
C10 C9 C14 121.0(2) . . ?
O4 C9 C14 117.5(2) . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 C16 120.1(3) . . ?
C13 C12 C16 119.9(3) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
O5 C14 C13 125.3(2) . . ?
O5 C14 C9 115.7(2) . . ?
C13 C14 C9 119.0(2) . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 C12 124.4(3) . . ?
O6 C16 H16 119(2) . . ?
C12 C16 H16 116(2) . . ?
N5 C17 C18 104.4(2) . . ?
N5 C17 H17A 110.9 . . ?
C18 C17 H17A 110.9 . . ?
N5 C17 H17B 110.9 . . ?
C18 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
N4 C18 C17 104.44(19) . . ?
N4 C18 H18A 110.9 . . ?
C17 C18 H18A 110.9 . . ?
N4 C18 H18B 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
N4 C19 C20 112.1(3) . . ?
N4 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N4 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 110.07(19) . . ?
N5 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N5 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C26 107.6(2) . . ?
C23 C22 C21 125.1(2) . . ?
C26 C22 C21 127.1(2) . . ?
C23 C22 Fe1 69.47(15) . . ?
C26 C22 Fe1 69.39(14) . . ?
C21 C22 Fe1 130.14(17) . . ?
C24 C23 C22 108.5(2) . . ?
C24 C23 Fe1 69.64(16) . . ?
C22 C23 Fe1 69.91(14) . . ?
C24 C23 H23 125.8 . . ?
C22 C23 H23 125.8 . . ?
Fe1 C23 H23 126.3 . . ?
C25 C24 C23 107.7(2) . . ?
C25 C24 Fe1 69.50(15) . . ?
C23 C24 Fe1 69.72(15) . . ?
C25 C24 H24 126.1 . . ?
C23 C24 H24 126.1 . . ?
Fe1 C24 H24 126.2 . . ?
C24 C25 C26 108.2(2) . . ?
C24 C25 Fe1 69.89(16) . . ?
C26 C25 Fe1 69.74(14) . . ?
C24 C25 H25 125.9 . . ?
C26 C25 H25 125.9 . . ?
Fe1 C25 H25 126.0 . . ?
C22 C26 C25 108.0(2) . . ?
C22 C26 Fe1 69.97(14) . . ?
C25 C26 Fe1 69.42(15) . . ?
C22 C26 H26 126.0 . . ?
C25 C26 H26 126.0 . . ?
Fe1 C26 H26 126.2 . . ?
C31 C27 C28 108.0(3) . . ?
C31 C27 Fe1 70.61(18) . . ?
C28 C27 Fe1 69.79(18) . . ?
C31 C27 H27 126.0 . . ?
C28 C27 H27 126.0 . . ?
Fe1 C27 H27 125.2 . . ?
C29 C28 C27 108.3(3) . . ?
C29 C28 Fe1 71.01(17) . . ?
C27 C28 Fe1 69.5(2) . . ?
C29 C28 H28 125.9 . . ?
C27 C28 H28 125.9 . . ?
Fe1 C28 H28 125.2 . . ?
C28 C29 C30 107.4(3) . . ?
C28 C29 Fe1 68.94(19) . . ?
C30 C29 Fe1 69.76(16) . . ?
C28 C29 H29 126.3 . . ?
C30 C29 H29 126.3 . . ?
Fe1 C29 H29 126.5 . . ?
C31 C30 C29 108.5(3) . . ?
C31 C30 Fe1 69.65(16) . . ?
C29 C30 Fe1 70.20(16) . . ?
C31 C30 H30 125.8 . . ?
C29 C30 H30 125.8 . . ?
Fe1 C30 H30 126.0 . . ?
C27 C31 C30 107.9(3) . . ?
C27 C31 Fe1 69.32(18) . . ?
C30 C31 Fe1 70.26(15) . . ?
C27 C31 H31 126.1 . . ?
C30 C31 H31 126.1 . . ?
Fe1 C31 H31 125.9 . . ?
N6 C32 C33 106.8(2) . . ?
N6 C32 H32A 110.4 . . ?
C33 C32 H32A 110.4 . . ?
N6 C32 H32B 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
N7 C33 C32 106.4(2) . . ?
N7 C33 H33A 110.4 . . ?
C32 C33 H33A 110.4 . . ?
N7 C33 H33B 110.4 . . ?
C32 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C35 C34 N6 114.9(3) . . ?
C35 C34 H34A 108.5 . . ?
N6 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
N6 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N7 C36 C37 112.6(2) . . ?
N7 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
N7 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C41 C37 C38 107.0(2) . . ?
C41 C37 C36 126.8(2) . . ?
C38 C37 C36 126.2(2) . . ?
C41 C37 Fe2 68.81(14) . . ?
C38 C37 Fe2 69.71(14) . . ?
C36 C37 Fe2 126.15(16) . . ?
C39 C38 C37 108.5(3) . . ?
C39 C38 Fe2 69.48(16) . . ?
C37 C38 Fe2 69.49(14) . . ?
C39 C38 H38 125.8 . . ?
C37 C38 H38 125.8 . . ?
Fe2 C38 H38 126.8 . . ?
C40 C39 C38 108.5(3) . . ?
C40 C39 Fe2 69.52(17) . . ?
C38 C39 Fe2 70.09(15) . . ?
C40 C39 H39 125.8 . . ?
C38 C39 H39 125.8 . . ?
Fe2 C39 H39 126.2 . . ?
C39 C40 C41 107.8(3) . . ?
C39 C40 Fe2 70.17(16) . . ?
C41 C40 Fe2 69.10(15) . . ?
C39 C40 H40 126.1 . . ?
C41 C40 H40 126.1 . . ?
Fe2 C40 H40 126.2 . . ?
C37 C41 C40 108.2(3) . . ?
C37 C41 Fe2 70.35(14) . . ?
C40 C41 Fe2 69.60(16) . . ?
C37 C41 H41 125.9 . . ?
C40 C41 H41 125.9 . . ?
Fe2 C41 H41 125.7 . . ?
C46 C42 C43 107.8(3) . . ?
C46 C42 Fe2 70.35(18) . . ?
C43 C42 Fe2 69.50(19) . . ?
C46 C42 H42 126.1 . . ?
C43 C42 H42 126.1 . . ?
Fe2 C42 H42 125.6 . . ?
C42 C43 C44 107.9(3) . . ?
C42 C43 Fe2 70.01(17) . . ?
C44 C43 Fe2 69.9(2) . . ?
C42 C43 H43 126.1 . . ?
C44 C43 H43 126.1 . . ?
Fe2 C43 H43 125.6 . . ?
C45 C44 C43 107.6(3) . . ?
C45 C44 Fe2 70.25(19) . . ?
C43 C44 Fe2 69.27(17) . . ?
C45 C44 H44 126.2 . . ?
C43 C44 H44 126.2 . . ?
Fe2 C44 H44 125.8 . . ?
C46 C45 C44 107.8(3) . . ?
C46 C45 Fe2 69.82(17) . . ?
C44 C45 Fe2 69.57(18) . . ?
C46 C45 H45 126.1 . . ?
C44 C45 H45 126.1 . . ?
Fe2 C45 H45 126.1 . . ?
C42 C46 C45 109.0(3) . . ?
C42 C46 Fe2 69.79(18) . . ?
C45 C46 Fe2 70.07(18) . . ?
C42 C46 H46 125.5 . . ?
C45 C46 H46 125.5 . . ?
Fe2 C46 H46 126.2 . . ?

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
N1 P1 O1 C1 179.67(19) . . . . ?
N3 P1 O1 C1 47.3(2) . . . . ?
O4 P1 O1 C1 -66.7(2) . . . . ?
N1 P1 O4 C9 -74.28(19) . . . . ?
N3 P1 O4 C9 59.1(2) . . . . ?
O1 P1 O4 C9 175.48(17) . . . . ?
N3 P1 N1 P2 25.07(18) . . . . ?
O1 P1 N1 P2 -102.54(13) . . . . ?
O4 P1 N1 P2 152.49(12) . . . . ?
N2 P2 N1 P1 -15.93(17) . . . . ?
N5 P2 N1 P1 -143.40(13) . . . . ?
N4 P2 N1 P1 112.15(14) . . . . ?
N3 P3 N2 P2 2.2(2) . . . . ?
N7 P3 N2 P2 -126.33(17) . . . . ?
N6 P3 N2 P2 129.36(17) . . . . ?
N1 P2 N2 P3 2.5(2) . . . . ?
N5 P2 N2 P3 129.81(16) . . . . ?
N4 P2 N2 P3 -124.38(17) . . . . ?
N1 P1 N3 P3 -19.51(19) . . . . ?
O1 P1 N3 P3 105.34(14) . . . . ?
O4 P1 N3 P3 -147.53(12) . . . . ?
N2 P3 N3 P1 6.10(19) . . . . ?
N7 P3 N3 P1 135.17(14) . . . . ?
N6 P3 N3 P1 -122.23(14) . . . . ?
N2 P2 N4 C19 39.6(2) . . . . ?
N1 P2 N4 C19 -87.9(2) . . . . ?
N5 P2 N4 C19 156.4(2) . . . . ?
N2 P2 N4 C18 -101.64(19) . . . . ?
N1 P2 N4 C18 130.80(18) . . . . ?
N5 P2 N4 C18 15.07(19) . . . . ?
N2 P2 N5 C21 -90.6(2) . . . . ?
N1 P2 N5 C21 36.9(2) . . . . ?
N4 P2 N5 C21 151.84(19) . . . . ?
N2 P2 N5 C17 127.47(18) . . . . ?
N1 P2 N5 C17 -105.01(18) . . . . ?
N4 P2 N5 C17 9.92(19) . . . . ?
N2 P3 N6 C32 99.0(2) . . . . ?
N3 P3 N6 C32 -132.2(2) . . . . ?
N7 P3 N6 C32 -17.5(2) . . . . ?
N2 P3 N6 C34 -52.2(3) . . . . ?
N3 P3 N6 C34 76.6(3) . . . . ?
N7 P3 N6 C34 -168.7(2) . . . . ?
N2 P3 N7 C33 -115.9(2) . . . . ?
N3 P3 N7 C33 114.5(2) . . . . ?
N6 P3 N7 C33 0.7(2) . . . . ?
N2 P3 N7 C36 84.4(2) . . . . ?
N3 P3 N7 C36 -45.1(2) . . . . ?
N6 P3 N7 C36 -158.9(2) . . . . ?
P1 O1 C1 C2 36.2(3) . . . . ?
P1 O1 C1 C6 -146.39(18) . . . . ?
O1 C1 C2 C3 175.9(2) . . . . ?
C6 C1 C2 C3 -1.4(4) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C2 C3 C4 C8 -178.3(3) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C8 C4 C5 C6 -179.0(2) . . . . ?
C7 O2 C6 C5 -6.2(4) . . . . ?
C7 O2 C6 C1 174.6(3) . . . . ?
C4 C5 C6 O2 177.3(2) . . . . ?
C4 C5 C6 C1 -3.6(4) . . . . ?
C2 C1 C6 O2 -176.8(2) . . . . ?
O1 C1 C6 O2 5.7(3) . . . . ?
C2 C1 C6 C5 4.0(4) . . . . ?
O1 C1 C6 C5 -173.5(2) . . . . ?
C3 C4 C8 O3 175.8(3) . . . . ?
C5 C4 C8 O3 -4.4(5) . . . . ?
P1 O4 C9 C10 59.2(3) . . . . ?
P1 O4 C9 C14 -125.98(19) . . . . ?
O4 C9 C10 C11 177.6(3) . . . . ?
C14 C9 C10 C11 2.9(4) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C13 -3.6(4) . . . . ?
C10 C11 C12 C16 177.9(3) . . . . ?
C11 C12 C13 C14 3.4(4) . . . . ?
C16 C12 C13 C14 -178.1(2) . . . . ?
C15 O5 C14 C13 10.3(4) . . . . ?
C15 O5 C14 C9 -169.4(2) . . . . ?
C12 C13 C14 O5 -179.8(2) . . . . ?
C12 C13 C14 C9 -0.1(4) . . . . ?
C10 C9 C14 O5 176.6(2) . . . . ?
O4 C9 C14 O5 1.7(3) . . . . ?
C10 C9 C14 C13 -3.1(4) . . . . ?
O4 C9 C14 C13 -178.0(2) . . . . ?
C11 C12 C16 O6 -7.1(4) . . . . ?
C13 C12 C16 O6 174.4(3) . . . . ?
C21 N5 C17 C18 -174.5(2) . . . . ?
P2 N5 C17 C18 -30.5(2) . . . . ?
C19 N4 C18 C17 -176.4(2) . . . . ?
P2 N4 C18 C17 -34.2(2) . . . . ?
N5 C17 C18 N4 39.4(3) . . . . ?
C18 N4 C19 C20 -61.1(3) . . . . ?
P2 N4 C19 C20 160.3(2) . . . . ?
C17 N5 C21 C22 -53.1(3) . . . . ?
P2 N5 C21 C22 166.83(16) . . . . ?
N5 C21 C22 C23 102.6(3) . . . . ?
N5 C21 C22 C26 -72.1(3) . . . . ?
N5 C21 C22 Fe1 -165.57(18) . . . . ?
C26 C22 C23 C24 0.0(3) . . . . ?
C21 C22 C23 C24 -175.5(2) . . . . ?
Fe1 C22 C23 C24 59.1(2) . . . . ?
C26 C22 C23 Fe1 -59.14(17) . . . . ?
C21 C22 C23 Fe1 125.3(2) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
Fe1 C23 C24 C25 59.32(19) . . . . ?
C22 C23 C24 Fe1 -59.31(19) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
Fe1 C24 C25 C26 59.44(17) . . . . ?
C23 C24 C25 Fe1 -59.5(2) . . . . ?
C23 C22 C26 C25 0.0(3) . . . . ?
C21 C22 C26 C25 175.4(2) . . . . ?
Fe1 C22 C26 C25 -59.21(17) . . . . ?
C23 C22 C26 Fe1 59.20(18) . . . . ?
C21 C22 C26 Fe1 -125.4(2) . . . . ?
C24 C25 C26 C22 0.0(3) . . . . ?
Fe1 C25 C26 C22 59.55(17) . . . . ?
C24 C25 C26 Fe1 -59.53(19) . . . . ?
C31 C27 C28 C29 0.2(4) . . . . ?
Fe1 C27 C28 C29 60.7(2) . . . . ?
C31 C27 C28 Fe1 -60.6(2) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
Fe1 C28 C29 C30 59.41(19) . . . . ?
C27 C28 C29 Fe1 -59.8(2) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
Fe1 C29 C30 C31 59.3(2) . . . . ?
C28 C29 C30 Fe1 -58.9(2) . . . . ?
C28 C27 C31 C30 0.1(4) . . . . ?
Fe1 C27 C31 C30 -59.9(2) . . . . ?
C28 C27 C31 Fe1 60.0(2) . . . . ?
C29 C30 C31 C27 -0.3(3) . . . . ?
Fe1 C30 C31 C27 59.3(2) . . . . ?
C29 C30 C31 Fe1 -59.68(19) . . . . ?
C34 N6 C32 C33 179.9(3) . . . . ?
P3 N6 C32 C33 28.1(3) . . . . ?
C36 N7 C33 C32 175.7(2) . . . . ?
P3 N7 C33 C32 14.9(3) . . . . ?
N6 C32 C33 N7 -26.1(3) . . . . ?
C32 N6 C34 C35 61.7(5) . . . . ?
P3 N6 C34 C35 -149.2(4) . . . . ?
C33 N7 C36 C37 74.0(3) . . . . ?
P3 N7 C36 C37 -127.4(2) . . . . ?
N7 C36 C37 C41 -75.9(3) . . . . ?
N7 C36 C37 C38 104.7(3) . . . . ?
N7 C36 C37 Fe2 -165.23(17) . . . . ?
C41 C37 C38 C39 -0.2(3) . . . . ?
C36 C37 C38 C39 179.3(2) . . . . ?
Fe2 C37 C38 C39 58.69(18) . . . . ?
C41 C37 C38 Fe2 -58.93(17) . . . . ?
C36 C37 C38 Fe2 120.6(2) . . . . ?
C37 C38 C39 C40 0.4(3) . . . . ?
Fe2 C38 C39 C40 59.1(2) . . . . ?
C37 C38 C39 Fe2 -58.70(17) . . . . ?
C38 C39 C40 C41 -0.4(3) . . . . ?
Fe2 C39 C40 C41 59.0(2) . . . . ?
C38 C39 C40 Fe2 -59.5(2) . . . . ?
C38 C37 C41 C40 0.0(3) . . . . ?
C36 C37 C41 C40 -179.5(2) . . . . ?
Fe2 C37 C41 C40 -59.5(2) . . . . ?
C38 C37 C41 Fe2 59.50(16) . . . . ?
C36 C37 C41 Fe2 -120.0(2) . . . . ?
C39 C40 C41 C37 0.3(3) . . . . ?
Fe2 C40 C41 C37 60.00(19) . . . . ?
C39 C40 C41 Fe2 -59.7(2) . . . . ?
C46 C42 C43 C44 -0.3(3) . . . . ?
Fe2 C42 C43 C44 59.9(2) . . . . ?
C46 C42 C43 Fe2 -60.2(2) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
Fe2 C43 C44 C45 60.1(2) . . . . ?
C42 C43 C44 Fe2 -60.0(2) . . . . ?
C43 C44 C45 C46 0.1(4) . . . . ?
Fe2 C44 C45 C46 59.6(2) . . . . ?
C43 C44 C45 Fe2 -59.5(2) . . . . ?
C43 C42 C46 C45 0.4(4) . . . . ?
Fe2 C42 C46 C45 -59.3(2) . . . . ?
C43 C42 C46 Fe2 59.7(2) . . . . ?
C44 C45 C46 C42 -0.3(4) . . . . ?
Fe2 C45 C46 C42 59.1(2) . . . . ?
C44 C45 C46 Fe2 -59.4(2) . . . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.073

