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

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

data_NAP80FMI
_database_code_depnum_ccdc_archive 'CCDC 2391540'
loop_
_audit_author_name
_audit_author_address
'James Fettinger'
;University of California, Davis
United States of America
;
_audit_update_record             
;
2024-10-16 deposited with the CCDC.	2025-02-03 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         'C25 H16 Fe4 N2 O11 P, C8 H20 N, 2(C4 H8 O)'
_chemical_formula_sum            'C41 H52 Fe4 N3 O13 P'
_chemical_formula_weight         1049.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.157(4)
_cell_length_b                   10.6828(9)
_cell_length_c                   25.135(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.4945(14)
_cell_angle_gamma                90
_cell_volume                     4567.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7612
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.24

_exptl_crystal_description       Plate
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.173
_exptl_absorpt_coefficient_mu    1.345
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_T_max  0.7641
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32541
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         25.436
_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             8422
_reflns_number_gt                5990
_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       'Apex3 (2019.1) (Bruker, 2019)'
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_structure_solution    
'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;

21 June, 2023 JF3260 Duo 90K    (NAP80)

A black plate with approximate orthogonal dimensions 0.173 x 0.266 x
0.379mm3 was placed and optically centered on the Bruker Duo(1) APEXII
CCD system at â\/E?183Â°C(90K).  Indexing of the unit cell used a random
set of reflections collected from three series of 0.5Â° wide omega-
scans, 10 seconds per frame, and 30 frames per series that were well
distributed in reciprocal space. Four omega-scan data frame series
were collected [MoKa] with 0.3Â° wide scans, 20 seconds per frame and
606 frames collected per series at varying phi angles (phi=0Â°, 90Â°,
180Â°, 270Â°). The crystal to detector distance was 5.15cm, thus
providing a complete sphere of data to 2thetamax=50.86Â°.

Structural determination and Refinement:

All crystallographic calculations were performed on a Surface Pro7
with Intel i7-1065G7 at 1.30GHz with four cores, eight processors and
16GB of extended memory. Data collected were corrected for Lorentz and
polarization effects with Saint(1) and absorption using Blessingâ\/E?s
method and merged as incorporated with the program Sadabs(2,3). The
SHELXTL(4) program package was implemented to determine the probable
space group and set up the initial files. System symmetry, systematic
absences and intensity statistics indicated the standard
centrosymmetric monoclinic space group P21/c (no. 14). The structure
was determined by direct methods with nearly all non-hydrogen atoms
being located directly for the molecules using the program XT(5). The
structure was refined with XL(6). The 51718 data collected were
merged, based upon identical indices, to 32541 data, and then merged
for least squares refinement to 8422 unique data [R(int)=0.0807]. All
hydrogen atoms were initially idealized and then allowed to refine
freely during the final refinement stage. The final structure was
refined to convergence with R(F)=6.70%, wR(F2)=8.55%, GOF=1.013 for
all 8422 unique reflections [R(F)=3.86%, wR(F2)=7.40% for those 5990
data with Fo > 4sigma(Fo)]. The final difference-Fourier map was
featureless indicating that the structure is both correct and
complete.  An empirical correction for extinction was found to be
negative and not applied.


References:


1.	Bruker (2019) APEX3 (Version 2019.0) and (2016) SAINT (Version
8.37a). Bruker AXS Inc., Madison, Wisconsin, USA. 2.	An Empirical
Correction for Absorption Anisotropy, Blessing, R. H. (1995). Acta
Cryst., A51, 33-38.

3.	Sheldrick, G.M., SADABS (2016) Version 2016/2, â\/E?Siemens Area
Detector Absorption Correctionâ\/E? UniversitÃ?t GÃ?ttingen: GÃ?ttingen,
Germany.

4.	Sheldrick, G.M., (2002). SHELXTL. Version 6.1. Bruker AXS Inc.,
Madison, Wisconsin, USA.

5.	Sheldrick, G. M., (2014) SHELXT, UniversitÃ?t GÃ?ttingen: GÃ?ttingen,
Germany.  Structure determination program. Private communication.

6.	Sheldrick, G. M., (2017). SHELXL2017/1. UniversitÃ?t GÃ?ttingen:
GÃ?ttingen, Germany.


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+0.0114P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8422
_refine_ls_number_parameters     767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
Fe1 Fe 0.71338(3) 0.35750(4) 0.71611(2) 0.01575(12) Uani 1 1 d . . . . .
Fe2 Fe 0.78522(3) 0.26262(4) 0.64099(2) 0.01783(12) Uani 1 1 d . . . . .
Fe3 Fe 0.67607(3) 0.36850(4) 0.57390(2) 0.02085(13) Uani 1 1 d . . . . .
Fe4 Fe 0.77061(3) 0.49498(4) 0.64285(2) 0.01862(12) Uani 1 1 d . . . . .
P1 P 0.60538(5) 0.45184(7) 0.73401(3) 0.01574(19) Uani 1 1 d . . . . .
C1 C 0.77598(19) 0.3980(3) 0.77621(14) 0.0188(7) Uani 1 1 d . . . . .
N1 N 0.69472(14) 0.3653(2) 0.64523(10) 0.0173(6) Uani 1 1 d . . . . .
O1 O 0.81684(13) 0.4230(2) 0.81493(9) 0.0252(6) Uani 1 1 d . . . . .
C2 C 0.68644(18) 0.2111(3) 0.73848(13) 0.0201(8) Uani 1 1 d . . . . .
O2 O 0.66952(13) 0.1116(2) 0.75261(9) 0.0251(6) Uani 1 1 d . . . . .
C3 C 0.84236(19) 0.2466(3) 0.58716(14) 0.0216(8) Uani 1 1 d . . . . .
O3 O 0.88203(14) 0.2336(2) 0.55360(10) 0.0289(6) Uani 1 1 d . . . . .
C4 C 0.8602(2) 0.2533(3) 0.69674(14) 0.0209(8) Uani 1 1 d . . . . .
O4 O 0.91148(13) 0.2429(2) 0.73132(9) 0.0270(6) Uani 1 1 d . . . . .
C5 C 0.74969(19) 0.1053(3) 0.64053(13) 0.0224(8) Uani 1 1 d . . . . .
O5 O 0.72838(14) 0.0029(2) 0.64115(10) 0.0327(6) Uani 1 1 d . . . . .
C6 C 0.6027(2) 0.4874(3) 0.55815(14) 0.0283(9) Uani 1 1 d . . . . .
O6 O 0.55597(16) 0.5634(3) 0.54872(11) 0.0431(7) Uani 1 1 d . . . . .
C7 C 0.7184(2) 0.3795(3) 0.51219(14) 0.0260(8) Uani 1 1 d . . . . .
O7 O 0.74565(15) 0.3864(3) 0.47285(10) 0.0383(7) Uani 1 1 d . . . . .
C8 C 0.6144(2) 0.2365(3) 0.55613(14) 0.0253(8) Uani 1 1 d . . . . .
O8 O 0.57435(15) 0.1510(2) 0.54521(10) 0.0373(7) Uani 1 1 d . . . . .
C9 C 0.8294(2) 0.5192(3) 0.59055(14) 0.0248(8) Uani 1 1 d . . . . .
O9 O 0.86986(14) 0.5381(2) 0.55816(10) 0.0317(6) Uani 1 1 d . . . . .
C10 C 0.7189(2) 0.6408(3) 0.63711(14) 0.0247(8) Uani 1 1 d . . . . .
N10 N 0.68328(18) 0.8154(3) 0.76724(14) 0.0232(7) Uani 1 1 d . . . . .
H10A H 0.6850(18) 0.845(3) 0.7330(14) 0.021(10) Uiso 1 1 d . . . . .
H10B H 0.643(2) 0.844(3) 0.7825(15) 0.038(12) Uiso 1 1 d . . . . .
O10 O 0.68904(15) 0.7369(2) 0.63183(10) 0.0365(7) Uani 1 1 d . . . . .
C11 C 0.8447(2) 0.5352(3) 0.69583(14) 0.0235(8) Uani 1 1 d . . . . .
O11 O 0.89624(15) 0.5668(2) 0.72801(10) 0.0332(6) Uani 1 1 d . . . . .
C12 C 0.6060(2) 0.6233(3) 0.73570(14) 0.0179(7) Uani 1 1 d . . . . .
H12A H 0.5986(18) 0.655(3) 0.6998(13) 0.020(9) Uiso 1 1 d . . . . .
H12B H 0.5602(19) 0.647(3) 0.7475(13) 0.021(9) Uiso 1 1 d . . . . .
C13 C 0.6792(2) 0.6790(3) 0.76827(15) 0.0207(8) Uani 1 1 d . . . . .
H13A H 0.6818(17) 0.655(3) 0.8067(13) 0.018(9) Uiso 1 1 d . . . . .
H13B H 0.7257(19) 0.649(3) 0.7551(12) 0.020(9) Uiso 1 1 d . . . . .
C14 C 0.57018(18) 0.4124(3) 0.79811(13) 0.0183(7) Uani 1 1 d . . . . .
C15 C 0.6169(2) 0.3488(3) 0.83906(14) 0.0201(8) Uani 1 1 d . . . . .
H15 H 0.6666(18) 0.328(3) 0.8332(12) 0.014(8) Uiso 1 1 d . . . . .
C16 C 0.5890(2) 0.3230(3) 0.88727(14) 0.0245(8) Uani 1 1 d . . . . .
H16 H 0.6221(16) 0.276(3) 0.9147(12) 0.010(8) Uiso 1 1 d . . . . .
C17 C 0.5144(2) 0.3600(3) 0.89516(15) 0.0259(8) Uani 1 1 d . . . . .
H17 H 0.4940(18) 0.339(3) 0.9269(13) 0.022(9) Uiso 1 1 d . . . . .
C18 C 0.4675(2) 0.4234(3) 0.85517(15) 0.0247(8) Uani 1 1 d . . . . .
H18 H 0.4191(19) 0.443(3) 0.8603(12) 0.018(9) Uiso 1 1 d . . . . .
C19 C 0.49496(19) 0.4494(3) 0.80706(14) 0.0194(7) Uani 1 1 d . . . . .
H19 H 0.4609(17) 0.493(3) 0.7797(12) 0.015(8) Uiso 1 1 d . . . . .
C20 C 0.52059(18) 0.4160(3) 0.68477(12) 0.0161(7) Uani 1 1 d . . . . .
C21 C 0.4651(2) 0.5058(3) 0.66509(14) 0.0212(8) Uani 1 1 d . . . . .
H21 H 0.4724(19) 0.587(3) 0.6757(13) 0.026(10) Uiso 1 1 d . . . . .
C22 C 0.4007(2) 0.4725(3) 0.62836(15) 0.0269(9) Uani 1 1 d . . . . .
H22 H 0.3630(18) 0.532(3) 0.6155(12) 0.021(9) Uiso 1 1 d . . . . .
C23 C 0.3900(2) 0.3511(3) 0.61103(14) 0.0255(8) Uani 1 1 d . . . . .
H23 H 0.345(2) 0.330(3) 0.5856(14) 0.033(10) Uiso 1 1 d . . . . .
C24 C 0.4445(2) 0.2607(3) 0.62986(14) 0.0262(8) Uani 1 1 d . . . . .
H24 H 0.4421(19) 0.177(3) 0.6152(13) 0.032(10) Uiso 1 1 d . . . . .
C25 C 0.5093(2) 0.2933(3) 0.66586(13) 0.0213(8) Uani 1 1 d . . . . .
H25 H 0.5452(19) 0.228(3) 0.6781(13) 0.027(10) Uiso 1 1 d . . . . .
C31 C 0.8704(2) 0.7327(3) 0.34864(15) 0.0208(8) Uani 1 1 d . . . . .
H31A H 0.8371(17) 0.746(3) 0.3168(12) 0.011(8) Uiso 1 1 d . . . . .
H31B H 0.8431(17) 0.748(3) 0.3801(12) 0.015(8) Uiso 1 1 d . . . . .
N31 N 0.89213(15) 0.5944(2) 0.35061(10) 0.0186(6) Uani 1 1 d . . . . .
C32 C 0.9385(2) 0.8212(4) 0.34918(18) 0.0278(9) Uani 1 1 d . . . . .
H32A H 0.978(2) 0.814(3) 0.3801(16) 0.043(12) Uiso 1 1 d . . . . .
H32B H 0.9225(19) 0.904(3) 0.3460(13) 0.029(10) Uiso 1 1 d . . . . .
H32C H 0.9669(19) 0.807(3) 0.3192(14) 0.028(10) Uiso 1 1 d . . . . .
C33 C 0.9243(2) 0.5550(4) 0.29979(15) 0.0272(9) Uani 1 1 d . . . . .
H33A H 0.972(2) 0.597(3) 0.2977(13) 0.028(10) Uiso 1 1 d . . . . .
H33B H 0.9358(16) 0.474(3) 0.3062(11) 0.009(8) Uiso 1 1 d . . . . .
C34 C 0.8698(3) 0.5707(4) 0.24837(16) 0.0345(10) Uani 1 1 d . . . . .
H34A H 0.824(2) 0.522(3) 0.2491(14) 0.036(11) Uiso 1 1 d . . . . .
H34B H 0.896(2) 0.539(3) 0.2189(15) 0.039(11) Uiso 1 1 d . . . . .
H34C H 0.858(2) 0.653(4) 0.2406(16) 0.051(13) Uiso 1 1 d . . . . .
C35 C 0.8162(2) 0.5247(3) 0.35690(15) 0.0215(8) Uani 1 1 d . . . . .
H35A H 0.8015(17) 0.552(3) 0.3933(12) 0.014(8) Uiso 1 1 d . . . . .
H35B H 0.7769(17) 0.559(3) 0.3279(11) 0.008(8) Uiso 1 1 d . . . . .
C36 C 0.8220(2) 0.3836(3) 0.35551(17) 0.0290(9) Uani 1 1 d . . . . .
H36A H 0.8336(18) 0.352(3) 0.3195(14) 0.022(9) Uiso 1 1 d . . . . .
H36B H 0.772(2) 0.345(3) 0.3613(13) 0.030(10) Uiso 1 1 d . . . . .
H36C H 0.8607(19) 0.353(3) 0.3822(13) 0.023(9) Uiso 1 1 d . . . . .
C37 C 0.9558(2) 0.5674(4) 0.39682(15) 0.0240(8) Uani 1 1 d . . . . .
H37A H 0.9654(17) 0.483(3) 0.3952(12) 0.020(9) Uiso 1 1 d . . . . .
H37B H 1.0008(19) 0.608(3) 0.3883(12) 0.021(9) Uiso 1 1 d . . . . .
C38 C 0.9358(3) 0.6041(4) 0.45079(16) 0.0360(10) Uani 1 1 d . . . . .
H38A H 0.924(2) 0.696(4) 0.4546(16) 0.065(14) Uiso 1 1 d . . . . .
H38B H 0.981(2) 0.597(3) 0.4748(16) 0.046(12) Uiso 1 1 d . . . . .
H38C H 0.896(2) 0.552(4) 0.4647(15) 0.046(12) Uiso 1 1 d . . . . .
C41 C 0.7376(3) 0.7772(4) 0.50534(16) 0.0330(9) Uani 1 1 d . . . . .
H41A H 0.781(2) 0.774(3) 0.5353(14) 0.031(10) Uiso 1 1 d . . . . .
H41B H 0.712(2) 0.696(4) 0.4989(14) 0.037(11) Uiso 1 1 d . . . . .
O41 O 0.77180(14) 0.8002(2) 0.45691(10) 0.0328(6) Uani 1 1 d . . . . .
C42 C 0.6822(3) 0.8840(4) 0.51041(18) 0.0411(11) Uani 1 1 d . . . . .
H42A H 0.669(2) 0.893(3) 0.5482(16) 0.043(11) Uiso 1 1 d . . . . .
H42B H 0.633(2) 0.871(3) 0.4845(15) 0.045(12) Uiso 1 1 d . . . . .
C43 C 0.7251(3) 0.9913(4) 0.48765(18) 0.0428(11) Uani 1 1 d . . . . .
H43A H 0.692(2) 1.058(4) 0.4744(15) 0.049(12) Uiso 1 1 d . . . . .
H43B H 0.763(2) 1.019(4) 0.5131(17) 0.051(14) Uiso 1 1 d . . . . .
C44 C 0.7585(3) 0.9289(4) 0.44201(18) 0.0365(10) Uani 1 1 d . . . . .
H44A H 0.724(2) 0.933(3) 0.4085(14) 0.025(10) Uiso 1 1 d . . . . .
H44B H 0.806(3) 0.961(4) 0.4353(17) 0.063(15) Uiso 1 1 d . . . . .
C51 C 0.9649(3) 0.8066(5) 0.6366(2) 0.0494(13) Uani 1 1 d . . . . .
H51A H 1.006(3) 0.843(4) 0.6673(18) 0.068(15) Uiso 1 1 d . . . . .
H51B H 0.935(3) 0.745(5) 0.647(2) 0.10(2) Uiso 1 1 d . . . . .
O51 O 1.00686(16) 0.7455(2) 0.59862(12) 0.0465(8) Uani 1 1 d . . . . .
C52 C 0.9195(3) 0.9128(4) 0.60768(15) 0.0305(9) Uani 1 1 d . . . . .
H52A H 0.933(2) 0.993(3) 0.6270(14) 0.038(10) Uiso 1 1 d . . . . .
H52B H 0.866(2) 0.891(4) 0.6027(15) 0.049(13) Uiso 1 1 d . . . . .
C53 C 0.9514(3) 0.9189(5) 0.55371(18) 0.0442(11) Uani 1 1 d . . . . .
H53A H 0.920(3) 0.885(4) 0.525(2) 0.080(18) Uiso 1 1 d . . . . .
H53B H 0.967(2) 1.006(4) 0.5398(16) 0.059(13) Uiso 1 1 d . . . . .
C54 C 1.0254(2) 0.8407(4) 0.56358(18) 0.0358(10) Uani 1 1 d . . . . .
H54A H 1.0396(19) 0.808(3) 0.5338(14) 0.024(10) Uiso 1 1 d . . . . .
H54B H 1.075(2) 0.892(3) 0.5849(14) 0.043(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.744(4) . ?
Fe1 N1 1.771(3) . ?
Fe1 C1 1.789(4) . ?
Fe1 P1 2.2066(10) . ?
Fe1 Fe2 2.5920(7) . ?
Fe1 Fe4 2.6426(7) . ?
Fe2 C4 1.777(4) . ?
Fe2 C3 1.780(4) . ?
Fe2 C5 1.788(4) . ?
Fe2 N1 1.915(3) . ?
Fe2 Fe4 2.4959(7) . ?
Fe2 Fe3 2.6086(7) . ?
Fe3 N1 1.780(3) . ?
Fe3 C8 1.785(4) . ?
Fe3 C6 1.796(4) . ?
Fe3 C7 1.801(4) . ?
Fe3 Fe4 2.5935(7) . ?
Fe4 C11 1.769(4) . ?
Fe4 C9 1.777(4) . ?
Fe4 C10 1.789(4) . ?
Fe4 N1 1.907(3) . ?
P1 C20 1.823(3) . ?
P1 C12 1.833(3) . ?
P1 C14 1.842(3) . ?
C1 O1 1.154(4) . ?
C2 O2 1.169(4) . ?
C3 O3 1.159(4) . ?
C4 O4 1.159(4) . ?
C5 O5 1.153(4) . ?
C6 O6 1.144(4) . ?
C7 O7 1.150(4) . ?
C8 O8 1.154(4) . ?
C9 O9 1.154(4) . ?
C10 O10 1.147(4) . ?
N10 C13 1.460(4) . ?
N10 H10A 0.92(3) . ?
N10 H10B 0.88(4) . ?
C11 O11 1.168(4) . ?
C12 C13 1.528(5) . ?
C12 H12A 0.96(3) . ?
C12 H12B 0.91(3) . ?
C13 H13A 0.99(3) . ?
C13 H13B 0.96(3) . ?
C14 C19 1.396(4) . ?
C14 C15 1.396(4) . ?
C15 C16 1.387(5) . ?
C15 H15 0.91(3) . ?
C16 C17 1.379(5) . ?
C16 H16 0.97(3) . ?
C17 C18 1.381(5) . ?
C17 H17 0.94(3) . ?
C18 C19 1.382(5) . ?
C18 H18 0.88(3) . ?
C19 H19 0.96(3) . ?
C20 C21 1.395(4) . ?
C20 C25 1.400(4) . ?
C21 C22 1.391(5) . ?
C21 H21 0.91(3) . ?
C22 C23 1.373(5) . ?
C22 H22 0.94(3) . ?
C23 C24 1.384(5) . ?
C23 H23 0.96(3) . ?
C24 C25 1.382(5) . ?
C24 H24 0.97(3) . ?
C25 H25 0.95(3) . ?
C31 C32 1.501(5) . ?
C31 N31 1.524(4) . ?
C31 H31A 0.93(3) . ?
C31 H31B 0.98(3) . ?
N31 C37 1.514(4) . ?
N31 C33 1.515(4) . ?
N31 C35 1.527(4) . ?
C32 H32A 0.96(4) . ?
C32 H32B 0.93(3) . ?
C32 H32C 0.96(3) . ?
C33 C34 1.502(6) . ?
C33 H33A 0.94(3) . ?
C33 H33B 0.90(3) . ?
C34 H34A 0.95(4) . ?
C34 H34B 0.97(4) . ?
C34 H34C 0.92(4) . ?
C35 C36 1.511(5) . ?
C35 H35A 1.02(3) . ?
C35 H35B 1.00(3) . ?
C36 H36A 1.01(3) . ?
C36 H36B 0.99(3) . ?
C36 H36C 0.94(3) . ?
C37 C38 1.494(5) . ?
C37 H37A 0.92(3) . ?
C37 H37B 0.93(3) . ?
C38 H38A 1.01(5) . ?
C38 H38B 0.92(4) . ?
C38 H38C 0.98(4) . ?
C41 O41 1.439(4) . ?
C41 C42 1.501(5) . ?
C41 H41A 0.99(3) . ?
C41 H41B 0.97(4) . ?
O41 C44 1.435(5) . ?
C42 C43 1.514(6) . ?
C42 H42A 1.01(4) . ?
C42 H42B 1.01(4) . ?
C43 C44 1.504(6) . ?
C43 H43A 0.94(4) . ?
C43 H43B 0.90(4) . ?
C44 H44A 0.97(3) . ?
C44 H44B 0.91(4) . ?
C51 O51 1.426(5) . ?
C51 C52 1.509(6) . ?
C51 H51A 1.05(5) . ?
C51 H51B 0.90(5) . ?
O51 C54 1.409(5) . ?
C52 C53 1.529(6) . ?
C52 H52A 1.00(4) . ?
C52 H52B 0.94(4) . ?
C53 C54 1.513(6) . ?
C53 H53A 0.92(5) . ?
C53 H53B 1.04(4) . ?
C54 H54A 0.89(3) . ?
C54 H54B 1.09(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 N1 110.22(13) . . ?
C2 Fe1 C1 95.74(14) . . ?
N1 Fe1 C1 148.02(13) . . ?
C2 Fe1 P1 94.52(11) . . ?
N1 Fe1 P1 97.89(8) . . ?
C1 Fe1 P1 98.33(10) . . ?
C2 Fe1 Fe2 93.18(10) . . ?
N1 Fe1 Fe2 47.63(8) . . ?
C1 Fe1 Fe2 114.81(10) . . ?
P1 Fe1 Fe2 144.97(3) . . ?
C2 Fe1 Fe4 149.42(11) . . ?
N1 Fe1 Fe4 46.18(8) . . ?
C1 Fe1 Fe4 102.54(10) . . ?
P1 Fe1 Fe4 106.64(3) . . ?
Fe2 Fe1 Fe4 56.944(18) . . ?
C4 Fe2 C3 100.38(15) . . ?
C4 Fe2 C5 99.41(15) . . ?
C3 Fe2 C5 97.21(15) . . ?
C4 Fe2 N1 119.80(13) . . ?
C3 Fe2 N1 128.94(13) . . ?
C5 Fe2 N1 105.11(13) . . ?
C4 Fe2 Fe4 96.04(10) . . ?
C3 Fe2 Fe4 100.19(10) . . ?
C5 Fe2 Fe4 154.20(11) . . ?
N1 Fe2 Fe4 49.10(8) . . ?
C4 Fe2 Fe1 79.14(10) . . ?
C3 Fe2 Fe1 162.36(10) . . ?
C5 Fe2 Fe1 100.27(11) . . ?
N1 Fe2 Fe1 43.08(8) . . ?
Fe4 Fe2 Fe1 62.548(18) . . ?
C4 Fe2 Fe3 156.75(10) . . ?
C3 Fe2 Fe3 88.31(11) . . ?
C5 Fe2 Fe3 100.84(11) . . ?
N1 Fe2 Fe3 43.02(8) . . ?
Fe4 Fe2 Fe3 61.024(18) . . ?
Fe1 Fe2 Fe3 86.10(2) . . ?
N1 Fe3 C8 105.06(14) . . ?
N1 Fe3 C6 105.33(14) . . ?
C8 Fe3 C6 97.34(16) . . ?
N1 Fe3 C7 146.02(13) . . ?
C8 Fe3 C7 97.38(15) . . ?
C6 Fe3 C7 96.56(16) . . ?
N1 Fe3 Fe4 47.34(8) . . ?
C8 Fe3 Fe4 151.36(11) . . ?
C6 Fe3 Fe4 97.95(11) . . ?
C7 Fe3 Fe4 104.72(11) . . ?
N1 Fe3 Fe2 47.24(8) . . ?
C8 Fe3 Fe2 99.86(11) . . ?
C6 Fe3 Fe2 150.77(11) . . ?
C7 Fe3 Fe2 104.40(11) . . ?
Fe4 Fe3 Fe2 57.341(19) . . ?
C11 Fe4 C9 95.75(15) . . ?
C11 Fe4 C10 98.59(16) . . ?
C9 Fe4 C10 97.88(15) . . ?
C11 Fe4 N1 125.36(13) . . ?
C9 Fe4 N1 125.77(13) . . ?
C10 Fe4 N1 107.54(13) . . ?
C11 Fe4 Fe2 101.04(11) . . ?
C9 Fe4 Fe2 93.60(11) . . ?
C10 Fe4 Fe2 156.10(11) . . ?
N1 Fe4 Fe2 49.37(8) . . ?
C11 Fe4 Fe3 162.64(11) . . ?
C9 Fe4 Fe3 86.99(11) . . ?
C10 Fe4 Fe3 98.01(12) . . ?
N1 Fe4 Fe3 43.33(8) . . ?
Fe2 Fe4 Fe3 61.634(19) . . ?
C11 Fe4 Fe1 84.61(11) . . ?
C9 Fe4 Fe1 153.46(11) . . ?
C10 Fe4 Fe1 108.33(11) . . ?
N1 Fe4 Fe1 42.04(8) . . ?
Fe2 Fe4 Fe1 60.507(18) . . ?
Fe3 Fe4 Fe1 85.37(2) . . ?
C20 P1 C12 103.12(15) . . ?
C20 P1 C14 102.84(14) . . ?
C12 P1 C14 102.10(15) . . ?
C20 P1 Fe1 112.50(10) . . ?
C12 P1 Fe1 117.33(12) . . ?
C14 P1 Fe1 116.99(11) . . ?
O1 C1 Fe1 179.3(3) . . ?
Fe1 N1 Fe3 178.41(16) . . ?
Fe1 N1 Fe4 91.78(12) . . ?
Fe3 N1 Fe4 89.33(11) . . ?
Fe1 N1 Fe2 89.29(11) . . ?
Fe3 N1 Fe2 89.74(11) . . ?
Fe4 N1 Fe2 81.52(10) . . ?
O2 C2 Fe1 178.3(3) . . ?
O3 C3 Fe2 177.1(3) . . ?
O4 C4 Fe2 176.1(3) . . ?
O5 C5 Fe2 178.3(3) . . ?
O6 C6 Fe3 179.2(3) . . ?
O7 C7 Fe3 179.8(4) . . ?
O8 C8 Fe3 179.2(3) . . ?
O9 C9 Fe4 176.9(3) . . ?
O10 C10 Fe4 176.0(3) . . ?
C13 N10 H10A 111(2) . . ?
C13 N10 H10B 107(2) . . ?
H10A N10 H10B 114(3) . . ?
O11 C11 Fe4 174.9(3) . . ?
C13 C12 P1 113.8(2) . . ?
C13 C12 H12A 111.3(19) . . ?
P1 C12 H12A 109.7(19) . . ?
C13 C12 H12B 114(2) . . ?
P1 C12 H12B 106(2) . . ?
H12A C12 H12B 101(3) . . ?
N10 C13 C12 114.6(3) . . ?
N10 C13 H13A 106.1(17) . . ?
C12 C13 H13A 110.5(18) . . ?
N10 C13 H13B 106.4(19) . . ?
C12 C13 H13B 110.4(19) . . ?
H13A C13 H13B 108(3) . . ?
C19 C14 C15 118.2(3) . . ?
C19 C14 P1 119.5(2) . . ?
C15 C14 P1 122.3(3) . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 121.8(19) . . ?
C14 C15 H15 117.5(19) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.8(17) . . ?
C15 C16 H16 119.1(17) . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 121(2) . . ?
C18 C17 H17 119(2) . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119(2) . . ?
C19 C18 H18 121(2) . . ?
C18 C19 C14 120.8(3) . . ?
C18 C19 H19 118.6(18) . . ?
C14 C19 H19 120.6(18) . . ?
C21 C20 C25 117.7(3) . . ?
C21 C20 P1 122.9(2) . . ?
C25 C20 P1 119.4(2) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 120(2) . . ?
C20 C21 H21 119(2) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119(2) . . ?
C21 C22 H22 120(2) . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 119(2) . . ?
C24 C23 H23 121(2) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 118(2) . . ?
C23 C24 H24 121(2) . . ?
C24 C25 C20 121.5(3) . . ?
C24 C25 H25 117(2) . . ?
C20 C25 H25 121(2) . . ?
C32 C31 N31 115.1(3) . . ?
C32 C31 H31A 107.8(18) . . ?
N31 C31 H31A 106.9(18) . . ?
C32 C31 H31B 109.8(17) . . ?
N31 C31 H31B 106.0(17) . . ?
H31A C31 H31B 111(2) . . ?
C37 N31 C33 106.8(3) . . ?
C37 N31 C31 111.0(3) . . ?
C33 N31 C31 110.9(3) . . ?
C37 N31 C35 111.6(3) . . ?
C33 N31 C35 111.2(3) . . ?
C31 N31 C35 105.5(2) . . ?
C31 C32 H32A 115(2) . . ?
C31 C32 H32B 112(2) . . ?
H32A C32 H32B 108(3) . . ?
C31 C32 H32C 112(2) . . ?
H32A C32 H32C 104(3) . . ?
H32B C32 H32C 105(3) . . ?
C34 C33 N31 116.1(3) . . ?
C34 C33 H33A 110(2) . . ?
N31 C33 H33A 109(2) . . ?
C34 C33 H33B 111.0(19) . . ?
N31 C33 H33B 102.4(18) . . ?
H33A C33 H33B 107(3) . . ?
C33 C34 H34A 110(2) . . ?
C33 C34 H34B 109(2) . . ?
H34A C34 H34B 107(3) . . ?
C33 C34 H34C 112(3) . . ?
H34A C34 H34C 112(3) . . ?
H34B C34 H34C 106(3) . . ?
C36 C35 N31 115.1(3) . . ?
C36 C35 H35A 109.3(17) . . ?
N31 C35 H35A 105.4(16) . . ?
C36 C35 H35B 113.2(16) . . ?
N31 C35 H35B 104.4(16) . . ?
H35A C35 H35B 109(2) . . ?
C35 C36 H36A 111.8(18) . . ?
C35 C36 H36B 110.7(19) . . ?
H36A C36 H36B 106(3) . . ?
C35 C36 H36C 112(2) . . ?
H36A C36 H36C 109(3) . . ?
H36B C36 H36C 108(3) . . ?
C38 C37 N31 114.8(3) . . ?
C38 C37 H37A 111.2(19) . . ?
N31 C37 H37A 105.5(19) . . ?
C38 C37 H37B 112(2) . . ?
N31 C37 H37B 106(2) . . ?
H37A C37 H37B 106(3) . . ?
C37 C38 H38A 115(2) . . ?
C37 C38 H38B 107(2) . . ?
H38A C38 H38B 101(3) . . ?
C37 C38 H38C 115(2) . . ?
H38A C38 H38C 111(3) . . ?
H38B C38 H38C 106(3) . . ?
O41 C41 C42 105.9(3) . . ?
O41 C41 H41A 108(2) . . ?
C42 C41 H41A 113(2) . . ?
O41 C41 H41B 103(2) . . ?
C42 C41 H41B 115(2) . . ?
H41A C41 H41B 112(3) . . ?
C44 O41 C41 108.4(3) . . ?
C41 C42 C43 101.5(3) . . ?
C41 C42 H42A 112(2) . . ?
C43 C42 H42A 118(2) . . ?
C41 C42 H42B 109(2) . . ?
C43 C42 H42B 105(2) . . ?
H42A C42 H42B 111(3) . . ?
C44 C43 C42 101.8(4) . . ?
C44 C43 H43A 110(2) . . ?
C42 C43 H43A 114(2) . . ?
C44 C43 H43B 112(3) . . ?
C42 C43 H43B 109(3) . . ?
H43A C43 H43B 111(4) . . ?
O41 C44 C43 106.8(3) . . ?
O41 C44 H44A 110(2) . . ?
C43 C44 H44A 113(2) . . ?
O41 C44 H44B 107(3) . . ?
C43 C44 H44B 114(3) . . ?
H44A C44 H44B 106(3) . . ?
O51 C51 C52 107.1(4) . . ?
O51 C51 H51A 108(2) . . ?
C52 C51 H51A 109(2) . . ?
O51 C51 H51B 103(3) . . ?
C52 C51 H51B 115(3) . . ?
H51A C51 H51B 114(4) . . ?
C54 O51 C51 105.3(3) . . ?
C51 C52 C53 103.7(3) . . ?
C51 C52 H52A 110(2) . . ?
C53 C52 H52A 108(2) . . ?
C51 C52 H52B 108(2) . . ?
C53 C52 H52B 110(2) . . ?
H52A C52 H52B 116(3) . . ?
C54 C53 C52 102.8(4) . . ?
C54 C53 H53A 107(3) . . ?
C52 C53 H53A 116(3) . . ?
C54 C53 H53B 108(2) . . ?
C52 C53 H53B 118(2) . . ?
H53A C53 H53B 104(4) . . ?
O51 C54 C53 104.3(3) . . ?
O51 C54 H54A 110(2) . . ?
C53 C54 H54A 113(2) . . ?
O51 C54 H54B 106.3(19) . . ?
C53 C54 H54B 112.5(19) . . ?
H54A C54 H54B 110(3) . . ?

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
C2 Fe1 N1 Fe4 -156.66(12) . . . . ?
C1 Fe1 N1 Fe4 -14.3(3) . . . . ?
P1 Fe1 N1 Fe4 105.53(8) . . . . ?
Fe2 Fe1 N1 Fe4 -81.50(10) . . . . ?
C2 Fe1 N1 Fe2 -75.16(14) . . . . ?
C1 Fe1 N1 Fe2 67.1(3) . . . . ?
P1 Fe1 N1 Fe2 -172.97(7) . . . . ?
Fe4 Fe1 N1 Fe2 81.50(10) . . . . ?
C8 Fe3 N1 Fe4 171.11(12) . . . . ?
C6 Fe3 N1 Fe4 -86.70(14) . . . . ?
C7 Fe3 N1 Fe4 41.5(3) . . . . ?
Fe2 Fe3 N1 Fe4 81.53(10) . . . . ?
C8 Fe3 N1 Fe2 89.59(14) . . . . ?
C6 Fe3 N1 Fe2 -168.23(13) . . . . ?
C7 Fe3 N1 Fe2 -40.0(3) . . . . ?
Fe4 Fe3 N1 Fe2 -81.53(10) . . . . ?
C20 P1 C12 C13 -171.5(3) . . . . ?
C14 P1 C12 C13 82.1(3) . . . . ?
Fe1 P1 C12 C13 -47.2(3) . . . . ?
P1 C12 C13 N10 176.2(3) . . . . ?
C20 P1 C14 C19 -43.8(3) . . . . ?
C12 P1 C14 C19 62.9(3) . . . . ?
Fe1 P1 C14 C19 -167.6(2) . . . . ?
C20 P1 C14 C15 137.8(3) . . . . ?
C12 P1 C14 C15 -115.5(3) . . . . ?
Fe1 P1 C14 C15 14.0(3) . . . . ?
C19 C14 C15 C16 0.2(5) . . . . ?
P1 C14 C15 C16 178.7(2) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C17 C18 C19 C14 0.0(5) . . . . ?
C15 C14 C19 C18 -0.2(5) . . . . ?
P1 C14 C19 C18 -178.7(3) . . . . ?
C12 P1 C20 C21 -11.7(3) . . . . ?
C14 P1 C20 C21 94.2(3) . . . . ?
Fe1 P1 C20 C21 -139.0(2) . . . . ?
C12 P1 C20 C25 169.0(3) . . . . ?
C14 P1 C20 C25 -85.1(3) . . . . ?
Fe1 P1 C20 C25 41.7(3) . . . . ?
C25 C20 C21 C22 0.7(5) . . . . ?
P1 C20 C21 C22 -178.7(3) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C23 C24 C25 C20 1.2(5) . . . . ?
C21 C20 C25 C24 -1.5(5) . . . . ?
P1 C20 C25 C24 177.9(3) . . . . ?
C32 C31 N31 C37 51.9(4) . . . . ?
C32 C31 N31 C33 -66.6(4) . . . . ?
C32 C31 N31 C35 173.0(3) . . . . ?
C37 N31 C33 C34 178.7(3) . . . . ?
C31 N31 C33 C34 -60.3(4) . . . . ?
C35 N31 C33 C34 56.8(4) . . . . ?
C37 N31 C35 C36 -63.9(4) . . . . ?
C33 N31 C35 C36 55.2(4) . . . . ?
C31 N31 C35 C36 175.5(3) . . . . ?
C33 N31 C37 C38 178.2(3) . . . . ?
C31 N31 C37 C38 57.2(4) . . . . ?
C35 N31 C37 C38 -60.2(4) . . . . ?
C42 C41 O41 C44 16.8(4) . . . . ?
O41 C41 C42 C43 -34.7(4) . . . . ?
C41 C42 C43 C44 38.4(5) . . . . ?
C41 O41 C44 C43 8.3(5) . . . . ?
C42 C43 C44 O41 -29.6(5) . . . . ?
C52 C51 O51 C54 32.5(5) . . . . ?
O51 C51 C52 C53 -9.7(5) . . . . ?
C51 C52 C53 C54 -14.7(5) . . . . ?
C51 O51 C54 C53 -42.1(5) . . . . ?
C52 C53 C54 O51 34.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12A O10 0.96(3) 2.60(3) 3.360(4) 136(2) . yes
C19 H19 O2 0.96(3) 2.61(3) 3.480(4) 151(2) 2_656 yes
C31 H31B O41 0.98(3) 2.48(3) 3.463(4) 176(2) . yes
C32 H32B O1 0.93(3) 2.63(4) 3.478(5) 151(3) 4_575 yes
C32 H32C O4 0.96(3) 2.63(4) 3.542(5) 158(3) 3_766 yes
C35 H35B N10 1.00(3) 2.46(3) 3.443(5) 168(2) 4_575 yes
C36 H36C O51 0.94(3) 2.49(3) 3.312(5) 146(3) 3_766 yes
C37 H37A O51 0.92(3) 2.48(3) 3.403(4) 174(3) 3_766 yes
C38 H38C O9 0.98(4) 2.45(4) 3.140(5) 127(3) . yes

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_SP51FMI
_database_code_depnum_ccdc_archive 'CCDC 2391541'
loop_
_audit_author_name
_audit_author_address
'James Fettinger'
;University of California, Davis
United States of America
;
_audit_update_record             
;
2024-10-16 deposited with the CCDC.	2025-02-03 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 H32 Fe4 N3 O10 P2, C36 H30 N P2'
_chemical_formula_sum            'C74 H62 Fe4 N4 O10 P4'
_chemical_formula_weight         1514.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 '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                   12.2009(6)
_cell_length_b                   16.4108(8)
_cell_length_c                   17.7080(8)
_cell_angle_alpha                82.274(2)
_cell_angle_beta                 76.135(3)
_cell_angle_gamma                84.742(3)
_cell_volume                     3404.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             1556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.832
_exptl_crystal_size_mid          0.721
_exptl_crystal_size_min          0.318
_exptl_absorpt_coefficient_mu    0.992
_shelx_estimated_absorpt_T_min   0.492
_shelx_estimated_absorpt_T_max   0.743
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4567
_exptl_absorpt_correction_T_max  0.6360
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26673
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.722
_diffrn_reflns_theta_max         27.647
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15724
_reflns_number_gt                13089
_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       'Apex3 (2019.1) (Bruker, 2019)'
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_structure_solution    
'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;

21 June, 2023 JF3261 Duo   (SP51)
 A black block with approximate orthogonal dimensions 0.318 x 0.721 x
 0.832mm3 was placed and optically centered on the Bruker(1) Duo APEX2
 CCD system at -183Â°C(90K).  Indexing of the unit cell used a random
 set of reflections collected from three series of 0.5Â° wide omega-
 scans, 10 seconds per frame, and 30 frames per series that were well
 distributed in reciprocal space. Four omega-scan data frame series
 were collected [MoKa] with 0.3Â° wide scans, 20 seconds per frame and
 606 frames collected per series at varying phi angles (phi=0Â°, 90Â°,
 180Â°, 270Â°). The crystal to detector distance was 5.15cm, thus
 providing a complete sphere of data to 2thetamax=55.26Â°.

Structural determination and Refinement:

All crystallographic calculations were performed on a Surface Pro7
with Intel i7-1065G7 at 1.30GHz with four cores, eight processors and
16GB of extended memory. Data collected were corrected for Lorentz and
polarization effects with Saint(1) and absorption using Blessingâ\/E?s
method and merged as incorporated with the program Sadabs(2,3). The
SHELXTL(4) program package was implemented to determine the probable
space group and set up the initial files. System symmetry, intensity
statistics and lack of systematic absences indicated the
centrosymmetric triclinic space group P-1 (no.2).  The structure was
determined by direct methods using the program XT(5) in P-1. The
structure was refined with XL(6). The 44339 data collected were merged
based upon identical indices to 26673 reflections and then merged for
least squares refinement to 15724 unique data [R(int)=0.0263]. All
non-hydrogen atoms were refined anisotropically. Hydrogen atoms were
initially idealized then allowed freely during the final refinement
cycles. The final structure was refined to convergence with
R(F)=4.36%, wR(F2)=8.66%, GOF=1.021 for all 15724 unique reflections
[R(F)=3.32%, wR(F2)=8.04% for those 13089 data with Fo > 4sigma(Fo)].
The final difference-Fourier map was featureless indicating that the
structure is both correct and complete.  An empirical correction for
extinction was also attempted and found to be negative and therefore
not applied.

References:

1.	Bruker (2019) APEX3 (Version 2019.0) and (2016) SAINT (Version
8.37a). Bruker AXS Inc., Madison, Wisconsin, USA. 2.	An Empirical
Correction for Absorption Anisotropy, Blessing, R. H. (1995). Acta
Cryst., A51, 33-38.

3.	Sheldrick, G.M., SADABS (2016) Version 2016/2, â\/E?Siemens Area
Detector Absorption Correctionâ\/E? UniversitÃ?t GÃ?ttingen: GÃ?ttingen,
Germany.

4.	Sheldrick, G.M., (2002). SHELXTL. Version 6.1. Bruker AXS Inc.,
Madison, Wisconsin, USA.

5.	Sheldrick, G. M., (2014) SHELXT, UniversitÃ?t GÃ?ttingen: GÃ?ttingen,
Germany.  Structure determination program. Private communication.

6.	Sheldrick, G. M., (2017). SHELXL2017/1. UniversitÃ?t GÃ?ttingen:
GÃ?ttingen, Germany.



;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+1.9448P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15724
_refine_ls_number_parameters     1113
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_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
Fe1 Fe 0.55466(2) 0.81397(2) 0.20999(2) 0.01481(6) Uani 1 1 d . . . . .
Fe2 Fe 0.42703(2) 0.62613(2) 0.29840(2) 0.01528(6) Uani 1 1 d . . . . .
Fe3 Fe 0.42877(2) 0.71957(2) 0.16628(2) 0.01531(6) Uani 1 1 d . . . . .
Fe4 Fe 0.35270(2) 0.77894(2) 0.29325(2) 0.01509(6) Uani 1 1 d . . . . .
P1 P 0.64958(4) 0.84850(3) 0.29146(3) 0.01661(10) Uani 1 1 d . . . . .
P2 P 0.55802(4) 0.52467(3) 0.27592(3) 0.01631(10) Uani 1 1 d . . . . .
C1 C 0.53770(16) 0.91830(12) 0.16816(11) 0.0188(4) Uani 1 1 d . . . . .
N1 N 0.49432(13) 0.71923(9) 0.25489(9) 0.0146(3) Uani 1 1 d . . . . .
O1 O 0.52673(13) 0.98621(9) 0.14259(9) 0.0249(3) Uani 1 1 d . . . . .
C2 C 0.68081(17) 0.78810(12) 0.14161(11) 0.0186(4) Uani 1 1 d . . . . .
O2 O 0.76307(12) 0.76983(9) 0.09783(8) 0.0235(3) Uani 1 1 d . . . . .
C3 C 0.31048(18) 0.56416(12) 0.30633(12) 0.0225(4) Uani 1 1 d . . . . .
O3 O 0.23490(14) 0.52449(10) 0.31308(10) 0.0354(4) Uani 1 1 d . . . . .
C4 C 0.42770(17) 0.61144(12) 0.39798(12) 0.0198(4) Uani 1 1 d . . . . .
O4 O 0.42801(14) 0.60085(10) 0.46395(8) 0.0285(3) Uani 1 1 d . . . . .
C5 C 0.53752(17) 0.67181(12) 0.09486(11) 0.0190(4) Uani 1 1 d . . . . .
O5 O 0.60633(13) 0.64488(9) 0.04642(9) 0.0261(3) Uani 1 1 d . . . . .
C6 C 0.30866(18) 0.66885(13) 0.15968(11) 0.0225(4) Uani 1 1 d . . . . .
O6 O 0.23019(14) 0.64026(11) 0.15164(10) 0.0349(4) Uani 1 1 d . . . . .
C7 C 0.40288(16) 0.81190(12) 0.10680(11) 0.0190(4) Uani 1 1 d . . . . .
O7 O 0.38157(13) 0.86886(9) 0.06569(8) 0.0239(3) Uani 1 1 d . . . . .
C8 C 0.21727(17) 0.73857(12) 0.30864(12) 0.0212(4) Uani 1 1 d . . . . .
O8 O 0.12740(13) 0.71708(10) 0.31794(9) 0.0283(3) Uani 1 1 d . . . . .
C9 C 0.35061(17) 0.79638(12) 0.39118(11) 0.0188(4) Uani 1 1 d . . . . .
O9 O 0.34491(13) 0.80844(9) 0.45482(8) 0.0258(3) Uani 1 1 d . . . . .
C10 C 0.31158(17) 0.88097(12) 0.25664(11) 0.0200(4) Uani 1 1 d . . . . .
O10 O 0.27822(13) 0.94600(9) 0.23541(9) 0.0269(3) Uani 1 1 d . . . . .
C11 C 0.65769(18) 0.76695(13) 0.37201(12) 0.0218(4) Uani 1 1 d . . . . .
H11A H 0.581(2) 0.7546(16) 0.3937(15) 0.035(7) Uiso 1 1 d . . . . .
H11B H 0.693(2) 0.7171(15) 0.3498(14) 0.026(6) Uiso 1 1 d . . . . .
C12 C 0.71131(19) 0.78249(14) 0.43799(13) 0.0261(4) Uani 1 1 d D . . . .
H12A H 0.7915(14) 0.7906(14) 0.4172(13) 0.026(6) Uiso 1 1 d D . . . .
H12B H 0.6714(17) 0.8315(11) 0.4628(12) 0.012(5) Uiso 1 1 d D . . . .
N12 N 0.69967(18) 0.71588(14) 0.50331(12) 0.0338(5) Uani 1 1 d D . . . .
H12C H 0.6300(17) 0.719(2) 0.5332(16) 0.056(9) Uiso 1 1 d D . . . .
H12D H 0.707(3) 0.6663(14) 0.4835(19) 0.065(11) Uiso 1 1 d D . . . .
C13 C 0.79404(17) 0.86992(12) 0.23863(12) 0.0204(4) Uani 1 1 d . . . . .
C14 C 0.88865(18) 0.81851(13) 0.24533(13) 0.0236(4) Uani 1 1 d . . . . .
H14 H 0.882(2) 0.7706(16) 0.2851(15) 0.032(7) Uiso 1 1 d . . . . .
C15 C 0.9944(2) 0.83429(15) 0.19519(14) 0.0299(5) Uani 1 1 d . . . . .
H15 H 1.059(2) 0.7990(17) 0.2011(16) 0.040(7) Uiso 1 1 d . . . . .
C16 C 1.0046(2) 0.90151(15) 0.13900(14) 0.0310(5) Uani 1 1 d . . . . .
H16 H 1.076(2) 0.9117(16) 0.1062(16) 0.035(7) Uiso 1 1 d . . . . .
C17 C 0.91063(19) 0.95370(15) 0.13159(14) 0.0296(5) Uani 1 1 d . . . . .
H17 H 0.920(2) 0.9995(17) 0.0936(16) 0.036(7) Uiso 1 1 d . . . . .
C18 C 0.80617(19) 0.93793(14) 0.18107(14) 0.0272(5) Uani 1 1 d . . . . .
H18 H 0.743(2) 0.9732(17) 0.1732(16) 0.041(8) Uiso 1 1 d . . . . .
C19 C 0.60634(17) 0.94242(12) 0.34007(11) 0.0197(4) Uani 1 1 d . . . . .
C20 C 0.68536(19) 0.98429(13) 0.36361(13) 0.0252(4) Uani 1 1 d . . . . .
H20 H 0.763(2) 0.9663(14) 0.3509(14) 0.023(6) Uiso 1 1 d . . . . .
C21 C 0.6506(2) 1.05308(14) 0.40341(14) 0.0290(5) Uani 1 1 d . . . . .
H21 H 0.706(2) 1.0827(15) 0.4191(14) 0.029(6) Uiso 1 1 d . . . . .
C22 C 0.5375(2) 1.08059(13) 0.42054(13) 0.0266(5) Uani 1 1 d . . . . .
H22 H 0.515(2) 1.1271(17) 0.4479(16) 0.037(7) Uiso 1 1 d . . . . .
C23 C 0.45887(19) 1.04099(13) 0.39635(13) 0.0246(4) Uani 1 1 d . . . . .
H23 H 0.382(2) 1.0614(16) 0.4065(15) 0.035(7) Uiso 1 1 d . . . . .
C24 C 0.49338(18) 0.97217(12) 0.35594(12) 0.0209(4) Uani 1 1 d . . . . .
H24 H 0.441(2) 0.9452(15) 0.3403(14) 0.025(6) Uiso 1 1 d . . . . .
C25 C 0.52439(18) 0.43302(12) 0.34755(12) 0.0206(4) Uani 1 1 d . . . . .
H25A H 0.5205(18) 0.4469(13) 0.3988(13) 0.016(5) Uiso 1 1 d . . . . .
H25B H 0.451(2) 0.4230(14) 0.3455(13) 0.021(6) Uiso 1 1 d . . . . .
C26 C 0.60377(19) 0.35597(13) 0.33533(12) 0.0229(4) Uani 1 1 d . . . . .
H26A H 0.6024(19) 0.3387(14) 0.2850(14) 0.021(6) Uiso 1 1 d . . . . .
H26B H 0.6787(19) 0.3685(13) 0.3306(12) 0.013(5) Uiso 1 1 d . . . . .
N26 N 0.56608(18) 0.29038(12) 0.39908(13) 0.0298(4) Uani 1 1 d . . . . .
H26C H 0.584(2) 0.2999(18) 0.4422(19) 0.046(8) Uiso 1 1 d . . . . .
H26D H 0.607(3) 0.248(2) 0.3828(18) 0.049(9) Uiso 1 1 d . . . . .
C27 C 0.59022(18) 0.47853(12) 0.18352(11) 0.0205(4) Uani 1 1 d . . . . .
C28 C 0.50298(19) 0.47728(12) 0.14502(12) 0.0223(4) Uani 1 1 d . . . . .
H28 H 0.432(2) 0.5044(15) 0.1632(14) 0.026(6) Uiso 1 1 d . . . . .
C29 C 0.5185(2) 0.43372(14) 0.08046(13) 0.0303(5) Uani 1 1 d . . . . .
H29 H 0.459(3) 0.4357(18) 0.0538(17) 0.047(8) Uiso 1 1 d . . . . .
C30 C 0.6217(2) 0.39218(14) 0.05342(13) 0.0343(6) Uani 1 1 d . . . . .
H30 H 0.633(2) 0.3639(18) 0.0066(17) 0.047(8) Uiso 1 1 d . . . . .
C31 C 0.7096(2) 0.39409(14) 0.09007(13) 0.0317(5) Uani 1 1 d . . . . .
H31 H 0.782(2) 0.3634(18) 0.0721(17) 0.042(8) Uiso 1 1 d . . . . .
C32 C 0.6941(2) 0.43668(13) 0.15529(13) 0.0261(4) Uani 1 1 d . . . . .
H32 H 0.753(2) 0.4366(14) 0.1818(14) 0.022(6) Uiso 1 1 d . . . . .
C33 C 0.69618(17) 0.55035(12) 0.28527(12) 0.0211(4) Uani 1 1 d . . . . .
C34 C 0.7316(2) 0.53009(13) 0.35535(14) 0.0277(5) Uani 1 1 d . . . . .
H34 H 0.684(2) 0.4987(16) 0.4015(16) 0.037(7) Uiso 1 1 d . . . . .
C35 C 0.8362(2) 0.55384(14) 0.36115(16) 0.0335(5) Uani 1 1 d . . . . .
H35 H 0.859(2) 0.5383(17) 0.4085(17) 0.042(8) Uiso 1 1 d . . . . .
C36 C 0.9040(2) 0.59784(15) 0.29844(17) 0.0366(6) Uani 1 1 d . . . . .
H36 H 0.974(2) 0.6148(17) 0.3014(16) 0.043(8) Uiso 1 1 d . . . . .
C37 C 0.8686(2) 0.61963(14) 0.22927(16) 0.0323(5) Uani 1 1 d . . . . .
H37 H 0.912(2) 0.6485(16) 0.1875(16) 0.030(7) Uiso 1 1 d . . . . .
C38 C 0.76519(18) 0.59623(13) 0.22256(13) 0.0239(4) Uani 1 1 d . . . . .
H38 H 0.744(2) 0.6097(15) 0.1764(16) 0.030(7) Uiso 1 1 d . . . . .
P41 P 0.92608(4) 0.81465(3) 0.68259(3) 0.01606(10) Uani 1 1 d . . . . .
P42 P 0.96745(4) 0.77737(3) 0.84205(3) 0.01726(10) Uani 1 1 d . . . . .
C41 C 0.92747(16) 0.92090(12) 0.64096(11) 0.0178(4) Uani 1 1 d . . . . .
N41 N 0.99365(14) 0.80005(11) 0.74996(10) 0.0218(4) Uani 1 1 d . . . . .
C42 C 0.98234(17) 0.97737(13) 0.66898(12) 0.0235(4) Uani 1 1 d . . . . .
H42 H 1.021(2) 0.9587(16) 0.7105(15) 0.033(7) Uiso 1 1 d . . . . .
C43 C 0.9776(2) 1.05995(14) 0.63843(14) 0.0288(5) Uani 1 1 d . . . . .
H43 H 1.012(2) 1.0958(16) 0.6581(15) 0.033(7) Uiso 1 1 d . . . . .
C44 C 0.91865(19) 1.08628(14) 0.58100(13) 0.0276(5) Uani 1 1 d . . . . .
H44 H 0.915(2) 1.1414(16) 0.5621(15) 0.032(7) Uiso 1 1 d . . . . .
C45 C 0.86508(19) 1.02998(14) 0.55264(13) 0.0274(5) Uani 1 1 d . . . . .
H45 H 0.826(2) 1.0496(15) 0.5148(15) 0.030(7) Uiso 1 1 d . . . . .
C46 C 0.86993(17) 0.94762(13) 0.58176(12) 0.0220(4) Uani 1 1 d . . . . .
H46 H 0.837(2) 0.9119(16) 0.5644(15) 0.033(7) Uiso 1 1 d . . . . .
C47 C 0.77997(16) 0.79098(12) 0.71299(11) 0.0177(4) Uani 1 1 d . . . . .
C48 C 0.69763(17) 0.85181(13) 0.73883(12) 0.0195(4) Uani 1 1 d . . . . .
H48 H 0.716(2) 0.9050(15) 0.7352(14) 0.025(6) Uiso 1 1 d . . . . .
C49 C 0.58682(17) 0.83142(14) 0.77167(12) 0.0230(4) Uani 1 1 d . . . . .
H49 H 0.535(2) 0.8714(16) 0.7910(16) 0.036(7) Uiso 1 1 d . . . . .
C50 C 0.55865(18) 0.75052(14) 0.77934(13) 0.0254(4) Uani 1 1 d . . . . .
H50 H 0.487(2) 0.7375(15) 0.8006(15) 0.030(6) Uiso 1 1 d . . . . .
C51 C 0.64048(19) 0.68978(14) 0.75326(13) 0.0266(4) Uani 1 1 d . . . . .
H51 H 0.619(2) 0.6338(17) 0.7614(16) 0.037(7) Uiso 1 1 d . . . . .
C52 C 0.75097(18) 0.70959(13) 0.71997(12) 0.0222(4) Uani 1 1 d . . . . .
H52 H 0.802(2) 0.6683(15) 0.7013(14) 0.025(6) Uiso 1 1 d . . . . .
C53 C 0.99444(16) 0.75048(12) 0.60774(11) 0.0186(4) Uani 1 1 d . . . . .
C54 C 0.93748(18) 0.72934(13) 0.55449(12) 0.0233(4) Uani 1 1 d . . . . .
H54 H 0.859(2) 0.7485(14) 0.5582(13) 0.021(6) Uiso 1 1 d . . . . .
C55 C 0.9926(2) 0.67844(15) 0.49844(13) 0.0293(5) Uani 1 1 d . . . . .
H55 H 0.952(2) 0.6664(16) 0.4603(16) 0.037(7) Uiso 1 1 d . . . . .
C56 C 1.1034(2) 0.64917(14) 0.49525(13) 0.0282(5) Uani 1 1 d . . . . .
H56 H 1.142(2) 0.6154(17) 0.4548(17) 0.045(8) Uiso 1 1 d . . . . .
C57 C 1.16041(19) 0.67027(14) 0.54771(13) 0.0282(5) Uani 1 1 d . . . . .
H57 H 1.231(2) 0.6502(16) 0.5455(15) 0.033(7) Uiso 1 1 d . . . . .
C58 C 1.10666(18) 0.72111(13) 0.60419(13) 0.0240(4) Uani 1 1 d . . . . .
H58 H 1.144(2) 0.7367(15) 0.6397(14) 0.025(6) Uiso 1 1 d . . . . .
C59 C 0.84420(16) 0.83043(12) 0.89614(11) 0.0196(4) Uani 1 1 d . . . . .
C60 C 0.8507(2) 0.90856(14) 0.91563(16) 0.0337(5) Uani 1 1 d . . . . .
H60 H 0.916(2) 0.9325(17) 0.9066(17) 0.042(8) Uiso 1 1 d . . . . .
C61 C 0.7534(2) 0.95227(15) 0.95174(17) 0.0387(6) Uani 1 1 d . . . . .
H61 H 0.759(3) 1.005(2) 0.963(2) 0.068(10) Uiso 1 1 d . . . . .
C62 C 0.65018(19) 0.91919(15) 0.96650(13) 0.0282(5) Uani 1 1 d . . . . .
H62 H 0.584(3) 0.9482(18) 0.9907(17) 0.048(8) Uiso 1 1 d . . . . .
C63 C 0.64281(18) 0.84139(15) 0.94772(12) 0.0268(5) Uani 1 1 d . . . . .
H63 H 0.575(2) 0.8197(16) 0.9563(15) 0.034(7) Uiso 1 1 d . . . . .
C64 C 0.73940(17) 0.79656(14) 0.91223(12) 0.0236(4) Uani 1 1 d . . . . .
H64 H 0.735(2) 0.7407(17) 0.9017(15) 0.036(7) Uiso 1 1 d . . . . .
C65 C 0.94620(17) 0.66963(12) 0.87160(12) 0.0206(4) Uani 1 1 d . . . . .
C66 C 0.9600(2) 0.61541(14) 0.81526(14) 0.0285(5) Uani 1 1 d . . . . .
H66 H 0.988(2) 0.6327(16) 0.7642(16) 0.034(7) Uiso 1 1 d . . . . .
C67 C 0.9303(2) 0.53469(15) 0.83766(16) 0.0374(6) Uani 1 1 d . . . . .
H67 H 0.934(3) 0.503(2) 0.7991(19) 0.056(9) Uiso 1 1 d . . . . .
C68 C 0.8916(2) 0.50678(15) 0.91548(16) 0.0362(6) Uani 1 1 d . . . . .
H68 H 0.868(2) 0.4529(18) 0.9321(16) 0.042(8) Uiso 1 1 d . . . . .
C69 C 0.8808(2) 0.55954(15) 0.97230(15) 0.0348(5) Uani 1 1 d . . . . .
H69 H 0.853(2) 0.5396(16) 1.0229(16) 0.035(7) Uiso 1 1 d . . . . .
C70 C 0.9065(2) 0.64087(14) 0.95053(13) 0.0293(5) Uani 1 1 d . . . . .
H70 H 0.895(2) 0.6768(18) 0.9883(17) 0.046(8) Uiso 1 1 d . . . . .
C71 C 1.09028(16) 0.80440(12) 0.87106(12) 0.0191(4) Uani 1 1 d . . . . .
C72 C 1.09542(18) 0.79726(13) 0.94985(13) 0.0230(4) Uani 1 1 d . . . . .
H72 H 1.033(2) 0.7805(15) 0.9884(15) 0.029(6) Uiso 1 1 d . . . . .
C73 C 1.19298(19) 0.81635(14) 0.96913(14) 0.0271(5) Uani 1 1 d . . . . .
H73 H 1.196(2) 0.8084(18) 1.0210(18) 0.047(8) Uiso 1 1 d . . . . .
C74 C 1.28509(19) 0.84333(14) 0.91097(14) 0.0282(5) Uani 1 1 d . . . . .
H74 H 1.354(2) 0.8559(16) 0.9236(15) 0.035(7) Uiso 1 1 d . . . . .
C75 C 1.27947(18) 0.85073(15) 0.83322(14) 0.0274(5) Uani 1 1 d . . . . .
H75 H 1.341(2) 0.8692(15) 0.7924(15) 0.031(7) Uiso 1 1 d . . . . .
C76 C 1.18305(17) 0.83076(14) 0.81326(13) 0.0241(4) Uani 1 1 d . . . . .
H76 H 1.1767(19) 0.8345(14) 0.7605(14) 0.022(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.772(2) . ?
Fe1 N1 1.7857(16) . ?
Fe1 C1 1.786(2) . ?
Fe1 P1 2.2102(5) . ?
Fe1 Fe3 2.5857(4) . ?
Fe1 Fe4 2.6204(4) . ?
Fe2 C4 1.749(2) . ?
Fe2 C3 1.791(2) . ?
Fe2 N1 1.7922(16) . ?
Fe2 P2 2.2070(6) . ?
Fe2 Fe4 2.5848(4) . ?
Fe2 Fe3 2.6159(4) . ?
Fe3 C7 1.774(2) . ?
Fe3 C6 1.785(2) . ?
Fe3 C5 1.802(2) . ?
Fe3 N1 1.9235(15) . ?
Fe3 Fe4 2.5078(4) . ?
Fe4 C8 1.783(2) . ?
Fe4 C10 1.785(2) . ?
Fe4 C9 1.789(2) . ?
Fe4 N1 1.9270(15) . ?
P1 C13 1.828(2) . ?
P1 C11 1.834(2) . ?
P1 C19 1.840(2) . ?
P2 C33 1.825(2) . ?
P2 C27 1.837(2) . ?
P2 C25 1.841(2) . ?
C1 O1 1.154(2) . ?
C2 O2 1.154(2) . ?
C3 O3 1.151(3) . ?
C4 O4 1.159(2) . ?
C5 O5 1.151(2) . ?
C6 O6 1.150(3) . ?
C7 O7 1.155(2) . ?
C8 O8 1.150(2) . ?
C9 O9 1.155(2) . ?
C10 O10 1.154(2) . ?
C11 C12 1.528(3) . ?
C11 H11A 0.96(3) . ?
C11 H11B 0.97(3) . ?
C12 N12 1.471(3) . ?
C12 H12A 0.974(16) . ?
C12 H12B 0.999(15) . ?
N12 H12C 0.889(18) . ?
N12 H12D 0.918(18) . ?
C13 C14 1.385(3) . ?
C13 C18 1.399(3) . ?
C14 C15 1.403(3) . ?
C14 H14 0.98(3) . ?
C15 C16 1.376(3) . ?
C15 H15 0.96(3) . ?
C16 C17 1.388(3) . ?
C16 H16 0.94(3) . ?
C17 C18 1.387(3) . ?
C17 H17 0.93(3) . ?
C18 H18 0.94(3) . ?
C19 C24 1.395(3) . ?
C19 C20 1.402(3) . ?
C20 C21 1.391(3) . ?
C20 H20 0.95(2) . ?
C21 C22 1.386(3) . ?
C21 H21 0.98(3) . ?
C22 C23 1.383(3) . ?
C22 H22 0.94(3) . ?
C23 C24 1.397(3) . ?
C23 H23 0.95(3) . ?
C24 H24 0.92(2) . ?
C25 C26 1.527(3) . ?
C25 H25A 0.95(2) . ?
C25 H25B 0.94(2) . ?
C26 N26 1.470(3) . ?
C26 H26A 0.98(2) . ?
C26 H26B 0.94(2) . ?
N26 H26C 0.88(3) . ?
N26 H26D 0.86(3) . ?
C27 C28 1.398(3) . ?
C27 C32 1.399(3) . ?
C28 C29 1.395(3) . ?
C28 H28 0.94(2) . ?
C29 C30 1.386(4) . ?
C29 H29 0.95(3) . ?
C30 C31 1.384(4) . ?
C30 H30 0.98(3) . ?
C31 C32 1.395(3) . ?
C31 H31 0.98(3) . ?
C32 H32 0.95(2) . ?
C33 C38 1.397(3) . ?
C33 C34 1.399(3) . ?
C34 C35 1.398(3) . ?
C34 H34 0.99(3) . ?
C35 C36 1.376(4) . ?
C35 H35 0.94(3) . ?
C36 C37 1.386(4) . ?
C36 H36 0.94(3) . ?
C37 C38 1.388(3) . ?
C37 H37 0.90(3) . ?
C38 H38 0.91(3) . ?
P41 N41 1.5870(17) . ?
P41 C47 1.7971(19) . ?
P41 C41 1.799(2) . ?
P41 C53 1.802(2) . ?
P42 N41 1.5838(17) . ?
P42 C59 1.797(2) . ?
P42 C65 1.799(2) . ?
P42 C71 1.805(2) . ?
C41 C42 1.396(3) . ?
C41 C46 1.399(3) . ?
C42 C43 1.392(3) . ?
C42 H42 0.97(3) . ?
C43 C44 1.383(3) . ?
C43 H43 0.90(3) . ?
C44 C45 1.388(3) . ?
C44 H44 0.92(3) . ?
C45 C46 1.382(3) . ?
C45 H45 0.92(3) . ?
C46 H46 0.87(3) . ?
C47 C48 1.391(3) . ?
C47 C52 1.395(3) . ?
C48 C49 1.390(3) . ?
C48 H48 0.91(2) . ?
C49 C50 1.383(3) . ?
C49 H49 0.91(3) . ?
C50 C51 1.387(3) . ?
C50 H50 0.89(3) . ?
C51 C52 1.385(3) . ?
C51 H51 0.96(3) . ?
C52 H52 0.92(2) . ?
C53 C54 1.392(3) . ?
C53 C58 1.399(3) . ?
C54 C55 1.391(3) . ?
C54 H54 0.97(2) . ?
C55 C56 1.383(3) . ?
C55 H55 0.98(3) . ?
C56 C57 1.381(3) . ?
C56 H56 0.97(3) . ?
C57 C58 1.392(3) . ?
C57 H57 0.89(3) . ?
C58 H58 0.93(2) . ?
C59 C60 1.386(3) . ?
C59 C64 1.392(3) . ?
C60 C61 1.391(3) . ?
C60 H60 0.89(3) . ?
C61 C62 1.371(3) . ?
C61 H61 0.92(4) . ?
C62 C63 1.378(3) . ?
C62 H62 0.94(3) . ?
C63 C64 1.391(3) . ?
C63 H63 0.90(3) . ?
C64 H64 0.97(3) . ?
C65 C66 1.395(3) . ?
C65 C70 1.397(3) . ?
C66 C67 1.386(3) . ?
C66 H66 0.90(3) . ?
C67 C68 1.375(4) . ?
C67 H67 0.90(3) . ?
C68 C69 1.389(4) . ?
C68 H68 0.94(3) . ?
C69 C70 1.382(3) . ?
C69 H69 0.90(3) . ?
C70 H70 0.93(3) . ?
C71 C76 1.390(3) . ?
C71 C72 1.400(3) . ?
C72 C73 1.387(3) . ?
C72 H72 0.93(3) . ?
C73 C74 1.390(3) . ?
C73 H73 0.92(3) . ?
C74 C75 1.383(3) . ?
C74 H74 0.96(3) . ?
C75 C76 1.385(3) . ?
C75 H75 0.95(3) . ?
C76 H76 0.95(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 N1 106.75(8) . . ?
C2 Fe1 C1 96.32(9) . . ?
N1 Fe1 C1 149.77(8) . . ?
C2 Fe1 P1 92.17(6) . . ?
N1 Fe1 P1 105.65(5) . . ?
C1 Fe1 P1 92.44(6) . . ?
C2 Fe1 Fe3 95.91(6) . . ?
N1 Fe1 Fe3 48.04(5) . . ?
C1 Fe1 Fe3 111.41(6) . . ?
P1 Fe1 Fe3 153.684(19) . . ?
C2 Fe1 Fe4 150.73(6) . . ?
N1 Fe1 Fe4 47.34(5) . . ?
C1 Fe1 Fe4 104.62(6) . . ?
P1 Fe1 Fe4 106.895(18) . . ?
Fe3 Fe1 Fe4 57.588(10) . . ?
C4 Fe2 C3 96.13(9) . . ?
C4 Fe2 N1 108.69(8) . . ?
C3 Fe2 N1 146.63(8) . . ?
C4 Fe2 P2 90.47(6) . . ?
C3 Fe2 P2 95.15(7) . . ?
N1 Fe2 P2 106.29(5) . . ?
C4 Fe2 Fe4 96.82(6) . . ?
C3 Fe2 Fe4 108.32(7) . . ?
N1 Fe2 Fe4 48.16(5) . . ?
P2 Fe2 Fe4 154.415(19) . . ?
C4 Fe2 Fe3 152.27(6) . . ?
C3 Fe2 Fe3 101.99(7) . . ?
N1 Fe2 Fe3 47.33(5) . . ?
P2 Fe2 Fe3 108.409(17) . . ?
Fe4 Fe2 Fe3 57.654(10) . . ?
C7 Fe3 C6 96.92(9) . . ?
C7 Fe3 C5 98.15(9) . . ?
C6 Fe3 C5 100.37(9) . . ?
C7 Fe3 N1 121.90(8) . . ?
C6 Fe3 N1 128.98(8) . . ?
C5 Fe3 N1 104.79(8) . . ?
C7 Fe3 Fe4 94.80(6) . . ?
C6 Fe3 Fe4 100.35(7) . . ?
C5 Fe3 Fe4 153.97(6) . . ?
N1 Fe3 Fe4 49.42(5) . . ?
C7 Fe3 Fe1 81.13(6) . . ?
C6 Fe3 Fe1 161.70(7) . . ?
C5 Fe3 Fe1 97.91(6) . . ?
N1 Fe3 Fe1 43.65(5) . . ?
Fe4 Fe3 Fe1 61.901(11) . . ?
C7 Fe3 Fe2 155.34(6) . . ?
C6 Fe3 Fe2 87.76(7) . . ?
C5 Fe3 Fe2 104.82(6) . . ?
N1 Fe3 Fe2 43.24(5) . . ?
Fe4 Fe3 Fe2 60.550(11) . . ?
Fe1 Fe3 Fe2 86.879(12) . . ?
C8 Fe4 C10 96.08(9) . . ?
C8 Fe4 C9 99.91(9) . . ?
C10 Fe4 C9 98.80(9) . . ?
C8 Fe4 N1 124.39(8) . . ?
C10 Fe4 N1 125.79(8) . . ?
C9 Fe4 N1 106.64(8) . . ?
C8 Fe4 Fe3 93.77(6) . . ?
C10 Fe4 Fe3 99.61(6) . . ?
C9 Fe4 Fe3 155.70(6) . . ?
N1 Fe4 Fe3 49.30(4) . . ?
C8 Fe4 Fe2 84.58(7) . . ?
C10 Fe4 Fe2 161.36(6) . . ?
C9 Fe4 Fe2 99.43(6) . . ?
N1 Fe4 Fe2 43.86(5) . . ?
Fe3 Fe4 Fe2 61.796(11) . . ?
C8 Fe4 Fe1 153.83(6) . . ?
C10 Fe4 Fe1 84.52(6) . . ?
C9 Fe4 Fe1 105.87(6) . . ?
N1 Fe4 Fe1 42.96(5) . . ?
Fe3 Fe4 Fe1 60.511(11) . . ?
Fe2 Fe4 Fe1 86.804(12) . . ?
C13 P1 C11 107.85(10) . . ?
C13 P1 C19 100.84(9) . . ?
C11 P1 C19 104.20(9) . . ?
C13 P1 Fe1 109.77(6) . . ?
C11 P1 Fe1 112.57(7) . . ?
C19 P1 Fe1 120.46(7) . . ?
C33 P2 C27 103.54(10) . . ?
C33 P2 C25 104.29(9) . . ?
C27 P2 C25 100.93(9) . . ?
C33 P2 Fe2 113.01(6) . . ?
C27 P2 Fe2 121.38(7) . . ?
C25 P2 Fe2 111.77(7) . . ?
O1 C1 Fe1 178.62(17) . . ?
Fe1 N1 Fe2 176.98(10) . . ?
Fe1 N1 Fe3 88.31(7) . . ?
Fe2 N1 Fe3 89.43(7) . . ?
Fe1 N1 Fe4 89.70(7) . . ?
Fe2 N1 Fe4 87.97(7) . . ?
Fe3 N1 Fe4 81.28(6) . . ?
O2 C2 Fe1 178.74(18) . . ?
O3 C3 Fe2 178.6(2) . . ?
O4 C4 Fe2 179.29(19) . . ?
O5 C5 Fe3 176.37(18) . . ?
O6 C6 Fe3 175.5(2) . . ?
O7 C7 Fe3 175.14(17) . . ?
O8 C8 Fe4 176.09(19) . . ?
O9 C9 Fe4 177.39(18) . . ?
O10 C10 Fe4 175.76(18) . . ?
C12 C11 P1 120.01(15) . . ?
C12 C11 H11A 109.0(16) . . ?
P1 C11 H11A 103.8(16) . . ?
C12 C11 H11B 110.1(14) . . ?
P1 C11 H11B 108.5(14) . . ?
H11A C11 H11B 104(2) . . ?
N12 C12 C11 114.18(18) . . ?
N12 C12 H12A 108.3(14) . . ?
C11 C12 H12A 109.6(14) . . ?
N12 C12 H12B 103.9(12) . . ?
C11 C12 H12B 109.5(12) . . ?
H12A C12 H12B 111.2(19) . . ?
C12 N12 H12C 110(2) . . ?
C12 N12 H12D 109(2) . . ?
H12C N12 H12D 105(3) . . ?
C14 C13 C18 118.7(2) . . ?
C14 C13 P1 124.42(16) . . ?
C18 C13 P1 116.46(16) . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 120.1(15) . . ?
C15 C14 H14 119.3(15) . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.2(17) . . ?
C14 C15 H15 119.8(17) . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.2(16) . . ?
C17 C16 H16 120.5(16) . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 121.4(16) . . ?
C16 C17 H17 118.8(16) . . ?
C17 C18 C13 120.8(2) . . ?
C17 C18 H18 117.8(17) . . ?
C13 C18 H18 121.3(17) . . ?
C24 C19 C20 118.70(19) . . ?
C24 C19 P1 120.40(15) . . ?
C20 C19 P1 120.88(16) . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 120.2(14) . . ?
C19 C20 H20 119.5(14) . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.5(15) . . ?
C20 C21 H21 120.1(15) . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 120.2(16) . . ?
C21 C22 H22 119.7(16) . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23 119.8(16) . . ?
C24 C23 H23 120.4(16) . . ?
C19 C24 C23 120.77(19) . . ?
C19 C24 H24 119.1(15) . . ?
C23 C24 H24 120.1(15) . . ?
C26 C25 P2 117.25(15) . . ?
C26 C25 H25A 108.1(13) . . ?
P2 C25 H25A 109.2(13) . . ?
C26 C25 H25B 111.1(14) . . ?
P2 C25 H25B 103.8(14) . . ?
H25A C25 H25B 107.0(19) . . ?
N26 C26 C25 109.64(18) . . ?
N26 C26 H26A 110.4(13) . . ?
C25 C26 H26A 108.2(13) . . ?
N26 C26 H26B 112.9(13) . . ?
C25 C26 H26B 110.3(13) . . ?
H26A C26 H26B 105.2(19) . . ?
C26 N26 H26C 111(2) . . ?
C26 N26 H26D 102(2) . . ?
H26C N26 H26D 108(3) . . ?
C28 C27 C32 118.88(19) . . ?
C28 C27 P2 118.19(16) . . ?
C32 C27 P2 122.51(16) . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.0(15) . . ?
C27 C28 H28 120.4(15) . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.9(18) . . ?
C28 C29 H29 119.1(18) . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 120.7(17) . . ?
C29 C30 H30 119.0(17) . . ?
C30 C31 C32 120.2(2) . . ?
C30 C31 H31 120.4(17) . . ?
C32 C31 H31 119.4(17) . . ?
C31 C32 C27 120.3(2) . . ?
C31 C32 H32 120.6(14) . . ?
C27 C32 H32 119.1(14) . . ?
C38 C33 C34 119.1(2) . . ?
C38 C33 P2 119.11(16) . . ?
C34 C33 P2 121.69(17) . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 118.8(15) . . ?
C33 C34 H34 121.3(16) . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 121.2(18) . . ?
C34 C35 H35 118.5(18) . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 121.5(18) . . ?
C37 C36 H36 118.3(18) . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 H37 121.4(16) . . ?
C38 C37 H37 118.4(17) . . ?
C37 C38 C33 120.3(2) . . ?
C37 C38 H38 119.3(16) . . ?
C33 C38 H38 120.4(16) . . ?
N41 P41 C47 115.05(9) . . ?
N41 P41 C41 110.27(9) . . ?
C47 P41 C41 106.31(9) . . ?
N41 P41 C53 108.11(9) . . ?
C47 P41 C53 107.65(9) . . ?
C41 P41 C53 109.31(9) . . ?
N41 P42 C59 115.52(9) . . ?
N41 P42 C65 112.70(10) . . ?
C59 P42 C65 105.05(9) . . ?
N41 P42 C71 105.15(9) . . ?
C59 P42 C71 108.71(9) . . ?
C65 P42 C71 109.65(9) . . ?
C42 C41 C46 119.77(19) . . ?
C42 C41 P41 120.57(16) . . ?
C46 C41 P41 119.63(15) . . ?
P42 N41 P41 138.02(11) . . ?
C43 C42 C41 119.5(2) . . ?
C43 C42 H42 121.0(15) . . ?
C41 C42 H42 119.5(15) . . ?
C44 C43 C42 120.5(2) . . ?
C44 C43 H43 121.1(17) . . ?
C42 C43 H43 118.4(17) . . ?
C43 C44 C45 120.0(2) . . ?
C43 C44 H44 119.4(16) . . ?
C45 C44 H44 120.6(16) . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 122.0(16) . . ?
C44 C45 H45 117.8(16) . . ?
C45 C46 C41 120.0(2) . . ?
C45 C46 H46 121.1(17) . . ?
C41 C46 H46 118.9(17) . . ?
C48 C47 C52 119.83(18) . . ?
C48 C47 P41 119.88(15) . . ?
C52 C47 P41 119.79(15) . . ?
C49 C48 C47 120.00(19) . . ?
C49 C48 H48 119.2(15) . . ?
C47 C48 H48 120.8(15) . . ?
C50 C49 C48 120.0(2) . . ?
C50 C49 H49 120.9(17) . . ?
C48 C49 H49 119.0(17) . . ?
C49 C50 C51 120.11(19) . . ?
C49 C50 H50 119.9(16) . . ?
C51 C50 H50 120.0(16) . . ?
C52 C51 C50 120.3(2) . . ?
C52 C51 H51 121.7(16) . . ?
C50 C51 H51 118.0(16) . . ?
C51 C52 C47 119.7(2) . . ?
C51 C52 H52 118.1(15) . . ?
C47 C52 H52 122.1(15) . . ?
C54 C53 C58 119.97(19) . . ?
C54 C53 P41 121.31(15) . . ?
C58 C53 P41 118.72(15) . . ?
C55 C54 C53 119.6(2) . . ?
C55 C54 H54 120.8(14) . . ?
C53 C54 H54 119.6(14) . . ?
C56 C55 C54 120.4(2) . . ?
C56 C55 H55 121.5(16) . . ?
C54 C55 H55 118.0(16) . . ?
C57 C56 C55 120.3(2) . . ?
C57 C56 H56 119.9(17) . . ?
C55 C56 H56 119.8(17) . . ?
C56 C57 C58 120.2(2) . . ?
C56 C57 H57 119.3(17) . . ?
C58 C57 H57 120.6(17) . . ?
C57 C58 C53 119.7(2) . . ?
C57 C58 H58 121.5(15) . . ?
C53 C58 H58 118.9(15) . . ?
C60 C59 C64 119.40(19) . . ?
C60 C59 P42 120.30(16) . . ?
C64 C59 P42 120.02(16) . . ?
C59 C60 C61 120.2(2) . . ?
C59 C60 H60 122.4(19) . . ?
C61 C60 H60 117.4(19) . . ?
C62 C61 C60 120.2(2) . . ?
C62 C61 H61 121(2) . . ?
C60 C61 H61 119(2) . . ?
C61 C62 C63 120.0(2) . . ?
C61 C62 H62 120.9(18) . . ?
C63 C62 H62 119.1(18) . . ?
C62 C63 C64 120.4(2) . . ?
C62 C63 H63 120.5(17) . . ?
C64 C63 H63 119.0(17) . . ?
C63 C64 C59 119.7(2) . . ?
C63 C64 H64 120.8(16) . . ?
C59 C64 H64 119.4(16) . . ?
C66 C65 C70 119.4(2) . . ?
C66 C65 P42 120.10(16) . . ?
C70 C65 P42 120.30(16) . . ?
C67 C66 C65 119.9(2) . . ?
C67 C66 H66 119.8(17) . . ?
C65 C66 H66 120.3(17) . . ?
C68 C67 C66 120.4(2) . . ?
C68 C67 H67 123(2) . . ?
C66 C67 H67 117(2) . . ?
C67 C68 C69 120.2(2) . . ?
C67 C68 H68 122.0(17) . . ?
C69 C68 H68 117.7(17) . . ?
C70 C69 C68 120.0(2) . . ?
C70 C69 H69 121.9(17) . . ?
C68 C69 H69 118.0(17) . . ?
C69 C70 C65 120.1(2) . . ?
C69 C70 H70 119.8(18) . . ?
C65 C70 H70 120.1(18) . . ?
C76 C71 C72 119.46(19) . . ?
C76 C71 P42 118.79(15) . . ?
C72 C71 P42 121.72(16) . . ?
C73 C72 C71 119.6(2) . . ?
C73 C72 H72 121.1(16) . . ?
C71 C72 H72 119.3(16) . . ?
C72 C73 C74 120.6(2) . . ?
C72 C73 H73 118.2(19) . . ?
C74 C73 H73 121.2(19) . . ?
C75 C74 C73 119.7(2) . . ?
C75 C74 H74 119.1(16) . . ?
C73 C74 H74 121.3(16) . . ?
C74 C75 C76 120.3(2) . . ?
C74 C75 H75 121.1(16) . . ?
C76 C75 H75 118.6(15) . . ?
C75 C76 C71 120.4(2) . . ?
C75 C76 H76 122.5(14) . . ?
C71 C76 H76 117.1(14) . . ?

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
C2 Fe1 N1 Fe3 -82.76(8) . . . . ?
C1 Fe1 N1 Fe3 55.39(17) . . . . ?
P1 Fe1 N1 Fe3 -179.96(4) . . . . ?
Fe4 Fe1 N1 Fe3 81.28(6) . . . . ?
C2 Fe1 N1 Fe4 -164.04(7) . . . . ?
C1 Fe1 N1 Fe4 -25.89(17) . . . . ?
P1 Fe1 N1 Fe4 98.76(5) . . . . ?
Fe3 Fe1 N1 Fe4 -81.28(6) . . . . ?
C4 Fe2 N1 Fe3 -163.55(7) . . . . ?
C3 Fe2 N1 Fe3 -27.61(17) . . . . ?
P2 Fe2 N1 Fe3 100.26(5) . . . . ?
Fe4 Fe2 N1 Fe3 -81.29(6) . . . . ?
C4 Fe2 N1 Fe4 -82.26(8) . . . . ?
C3 Fe2 N1 Fe4 53.68(16) . . . . ?
P2 Fe2 N1 Fe4 -178.45(3) . . . . ?
Fe3 Fe2 N1 Fe4 81.29(6) . . . . ?
C13 P1 C11 C12 63.97(19) . . . . ?
C19 P1 C11 C12 -42.61(19) . . . . ?
Fe1 P1 C11 C12 -174.78(15) . . . . ?
P1 C11 C12 N12 172.85(16) . . . . ?
C11 P1 C13 C14 16.0(2) . . . . ?
C19 P1 C13 C14 124.94(18) . . . . ?
Fe1 P1 C13 C14 -106.94(17) . . . . ?
C11 P1 C13 C18 -171.99(16) . . . . ?
C19 P1 C13 C18 -63.08(17) . . . . ?
Fe1 P1 C13 C18 65.04(17) . . . . ?
C18 C13 C14 C15 -0.2(3) . . . . ?
P1 C13 C14 C15 171.63(16) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 C13 0.0(3) . . . . ?
C14 C13 C18 C17 0.1(3) . . . . ?
P1 C13 C18 C17 -172.41(18) . . . . ?
C13 P1 C19 C24 149.68(17) . . . . ?
C11 P1 C19 C24 -98.58(17) . . . . ?
Fe1 P1 C19 C24 28.87(19) . . . . ?
C13 P1 C19 C20 -31.92(19) . . . . ?
C11 P1 C19 C20 79.82(19) . . . . ?
Fe1 P1 C19 C20 -152.73(15) . . . . ?
C24 C19 C20 C21 1.3(3) . . . . ?
P1 C19 C20 C21 -177.12(17) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 C23 -1.7(3) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C20 C19 C24 C23 -1.7(3) . . . . ?
P1 C19 C24 C23 176.73(16) . . . . ?
C22 C23 C24 C19 0.4(3) . . . . ?
C33 P2 C25 C26 -61.87(17) . . . . ?
C27 P2 C25 C26 45.30(17) . . . . ?
Fe2 P2 C25 C26 175.71(13) . . . . ?
P2 C25 C26 N26 178.15(15) . . . . ?
C33 P2 C27 C28 -158.60(16) . . . . ?
C25 P2 C27 C28 93.63(17) . . . . ?
Fe2 P2 C27 C28 -30.45(18) . . . . ?
C33 P2 C27 C32 28.87(19) . . . . ?
C25 P2 C27 C32 -78.89(18) . . . . ?
Fe2 P2 C27 C32 157.03(14) . . . . ?
C32 C27 C28 C29 1.2(3) . . . . ?
P2 C27 C28 C29 -171.59(16) . . . . ?
C27 C28 C29 C30 -0.9(3) . . . . ?
C28 C29 C30 C31 -0.3(3) . . . . ?
C29 C30 C31 C32 1.1(3) . . . . ?
C30 C31 C32 C27 -0.8(3) . . . . ?
C28 C27 C32 C31 -0.4(3) . . . . ?
P2 C27 C32 C31 172.09(17) . . . . ?
C27 P2 C33 C38 51.71(18) . . . . ?
C25 P2 C33 C38 156.93(16) . . . . ?
Fe2 P2 C33 C38 -81.47(17) . . . . ?
C27 P2 C33 C34 -132.65(17) . . . . ?
C25 P2 C33 C34 -27.43(19) . . . . ?
Fe2 P2 C33 C34 94.18(17) . . . . ?
C38 C33 C34 C35 -1.7(3) . . . . ?
P2 C33 C34 C35 -177.35(17) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C34 C35 C36 C37 0.6(4) . . . . ?
C35 C36 C37 C38 -0.8(4) . . . . ?
C36 C37 C38 C33 -0.2(3) . . . . ?
C34 C33 C38 C37 1.5(3) . . . . ?
P2 C33 C38 C37 177.26(16) . . . . ?
N41 P41 C41 C42 -0.40(19) . . . . ?
C47 P41 C41 C42 124.94(16) . . . . ?
C53 P41 C41 C42 -119.12(17) . . . . ?
N41 P41 C41 C46 -178.30(16) . . . . ?
C47 P41 C41 C46 -52.96(18) . . . . ?
C53 P41 C41 C46 62.98(18) . . . . ?
C59 P42 N41 P41 -43.3(2) . . . . ?
C65 P42 N41 P41 77.4(2) . . . . ?
C71 P42 N41 P41 -163.18(17) . . . . ?
C47 P41 N41 P42 -7.4(2) . . . . ?
C41 P41 N41 P42 112.76(18) . . . . ?
C53 P41 N41 P42 -127.78(17) . . . . ?
C46 C41 C42 C43 1.0(3) . . . . ?
P41 C41 C42 C43 -176.91(16) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C42 C43 C44 C45 -0.9(3) . . . . ?
C43 C44 C45 C46 0.3(3) . . . . ?
C44 C45 C46 C41 1.0(3) . . . . ?
C42 C41 C46 C45 -1.7(3) . . . . ?
P41 C41 C46 C45 176.27(16) . . . . ?
N41 P41 C47 C48 90.33(18) . . . . ?
C41 P41 C47 C48 -32.04(18) . . . . ?
C53 P41 C47 C48 -149.09(16) . . . . ?
N41 P41 C47 C52 -81.62(18) . . . . ?
C41 P41 C47 C52 156.02(16) . . . . ?
C53 P41 C47 C52 38.97(18) . . . . ?
C52 C47 C48 C49 0.1(3) . . . . ?
P41 C47 C48 C49 -171.80(15) . . . . ?
C47 C48 C49 C50 0.6(3) . . . . ?
C48 C49 C50 C51 -0.9(3) . . . . ?
C49 C50 C51 C52 0.5(3) . . . . ?
C50 C51 C52 C47 0.3(3) . . . . ?
C48 C47 C52 C51 -0.6(3) . . . . ?
P41 C47 C52 C51 171.38(16) . . . . ?
N41 P41 C53 C54 159.34(17) . . . . ?
C47 P41 C53 C54 34.47(19) . . . . ?
C41 P41 C53 C54 -80.60(18) . . . . ?
N41 P41 C53 C58 -20.06(19) . . . . ?
C47 P41 C53 C58 -144.92(16) . . . . ?
C41 P41 C53 C58 100.00(17) . . . . ?
C58 C53 C54 C55 0.5(3) . . . . ?
P41 C53 C54 C55 -178.85(17) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C54 C55 C56 C57 0.0(4) . . . . ?
C55 C56 C57 C58 0.0(3) . . . . ?
C56 C57 C58 C53 0.2(3) . . . . ?
C54 C53 C58 C57 -0.5(3) . . . . ?
P41 C53 C58 C57 178.87(17) . . . . ?
N41 P42 C59 C60 -83.7(2) . . . . ?
C65 P42 C59 C60 151.50(19) . . . . ?
C71 P42 C59 C60 34.2(2) . . . . ?
N41 P42 C59 C64 90.25(18) . . . . ?
C65 P42 C59 C64 -34.58(19) . . . . ?
C71 P42 C59 C64 -151.88(16) . . . . ?
C64 C59 C60 C61 0.7(4) . . . . ?
P42 C59 C60 C61 174.7(2) . . . . ?
C59 C60 C61 C62 -1.6(4) . . . . ?
C60 C61 C62 C63 2.0(4) . . . . ?
C61 C62 C63 C64 -1.4(3) . . . . ?
C62 C63 C64 C59 0.4(3) . . . . ?
C60 C59 C64 C63 -0.1(3) . . . . ?
P42 C59 C64 C63 -174.09(16) . . . . ?
N41 P42 C65 C66 3.7(2) . . . . ?
C59 P42 C65 C66 130.25(18) . . . . ?
C71 P42 C65 C66 -113.09(18) . . . . ?
N41 P42 C65 C70 -170.85(17) . . . . ?
C59 P42 C65 C70 -44.3(2) . . . . ?
C71 P42 C65 C70 72.39(19) . . . . ?
C70 C65 C66 C67 2.4(3) . . . . ?
P42 C65 C66 C67 -172.17(19) . . . . ?
C65 C66 C67 C68 -2.5(4) . . . . ?
C66 C67 C68 C69 0.6(4) . . . . ?
C67 C68 C69 C70 1.5(4) . . . . ?
C68 C69 C70 C65 -1.6(4) . . . . ?
C66 C65 C70 C69 -0.3(3) . . . . ?
P42 C65 C70 C69 174.25(19) . . . . ?
N41 P42 C71 C76 -5.46(19) . . . . ?
C59 P42 C71 C76 -129.71(17) . . . . ?
C65 P42 C71 C76 115.96(17) . . . . ?
N41 P42 C71 C72 176.37(17) . . . . ?
C59 P42 C71 C72 52.11(19) . . . . ?
C65 P42 C71 C72 -62.22(19) . . . . ?
C76 C71 C72 C73 -0.2(3) . . . . ?
P42 C71 C72 C73 178.01(16) . . . . ?
C71 C72 C73 C74 0.7(3) . . . . ?
C72 C73 C74 C75 -0.4(3) . . . . ?
C73 C74 C75 C76 -0.5(3) . . . . ?
C74 C75 C76 C71 1.1(3) . . . . ?
C72 C71 C76 C75 -0.7(3) . . . . ?
P42 C71 C76 C75 -178.94(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N12 H12C N26 0.889(18) 2.413(19) 3.292(3) 170(3) 2_666 yes
C25 H25A O4 0.95(2) 2.65(2) 3.487(2) 146.0(17) 2_666 yes
N26 H26C O4 0.88(3) 2.45(3) 3.216(3) 146(3) 2_666 yes
N26 H26C O9 0.88(3) 2.62(3) 3.225(2) 127(2) 2_666 yes
C48 H48 O10 0.91(2) 2.58(3) 3.457(3) 163(2) 2_676 yes
C54 H54 N12 0.97(2) 2.50(2) 3.274(3) 136.8(18) . yes
C76 H76 N41 0.95(2) 2.41(2) 2.908(3) 112.6(17) . yes

_refine_diff_density_max         0.541
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.068

