# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_ed27r
_database_code_depnum_ccdc_archive 'CCDC 2177566'
loop_
_audit_author_name
_audit_author_address
'Alison Fout'
;University of Illinois at Urbana Champaign 
United States of America
;
_audit_update_record             
;
2022-06-06 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-05
_audit_creation_method           
; 
Olex2 1.5 
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) 
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
; 
? 
;

_chemical_formula_moiety         'C52 H49 Fe N5, 2(C7H8)'
_chemical_formula_sum            'C66 H65 Fe N5'
_chemical_formula_structural     ?
_chemical_formula_weight         984.08
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_chemical_compound_source        ?

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'
Fe Fe 0.3463 0.8444 '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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   22.9527(6)
_cell_length_b                   22.9527(6)
_cell_length_c                   43.0513(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22680.6(15)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    18460
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.8453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             8352
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.0610
1.00 0.00 -1.00 0.0680
0.00 -1.00 -1.00 0.0750
0.00 1.00 1.00 0.0740
-1.00 0.00 -1.00 0.0580
1.00 0.00 1.00 0.0610
0.00 -1.00 1.00 0.0830
0.00 1.00 -1.00 0.0640

_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.122
_exptl_crystal_id                ed27r

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-1 3 -4) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2019). Five frame series 
were integrated and filtered for statistical outliers using SAINT v8.40B 
(Bruker, 2019) then corrected for absorption by multi-scan methods using SADABS 
v2016/2 (Krause et al., 2015). No decay correction was applied. 
;

_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            10393

_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'photon counter area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_wavelength_id  ed27r
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7737
_reflns_number_total             10393
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
 
 Structure factors included contributions from the .fab file. 
 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'

_computing_data_reduction        
; 
SAINT V8.40B, XPREP v2014/2, (Bruker, 2019), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'

_computing_structure_solution    'SHELXT-2018-2 (Sheldrick, 2015b)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         10393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+42.0617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1304
_refine_ls_abs_structure_details ?
_refine_special_details          
; 
Structure was phased by intrinsic phasing (Sheldrick, 2008 & 2015, 2015). 
Systematic conditions suggested the unambiguous space group I4(1)/a. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F². The final difference 
Fourier map had no significant features. A final analysis of variance 
between observed and calculated structure factors showed slight 
dependence on amplitude and little dependence on resolution. 
;

_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Aromatic/amide H refined with riding coordinates: 
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C16(H16), 
 C17(H17), C18(H18), C19(H19), C24(H24), C27(H27), C33(H33), C36(H36), C42(H42), 
  C45(H45), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52) 
2.b Idealised Me refined as rotating group: 
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C32(H32A,H32B, 
 H32C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C44(H44A, 
 H44B,H44C) 
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.84189(2) 0.57522(2) 0.42601(2) 0.02633(11) Uani 1 1 d . . . . .
N1 N 0.79228(9) 0.69437(9) 0.44947(5) 0.0304(5) Uani 1 1 d . . . . .
N2 N 0.87923(9) 0.66940(9) 0.46378(5) 0.0275(5) Uani 1 1 d . . . . .
N3 N 0.92632(9) 0.48580(9) 0.43135(5) 0.0276(5) Uani 1 1 d . . . . .
N4 N 0.85701(10) 0.44482(9) 0.40440(5) 0.0304(5) Uani 1 1 d . . . . .
N5 N 0.87092(10) 0.61095(9) 0.38526(5) 0.0296(5) Uani 1 1 d . . . . .
C1 C 0.83231(11) 0.65012(11) 0.44606(6) 0.0289(6) Uani 1 1 d . . . . .
C2 C 0.81302(12) 0.73907(11) 0.46824(6) 0.0322(6) Uani 1 1 d . . . . .
C3 C 0.78807(14) 0.79145(12) 0.47700(6) 0.0407(7) Uani 1 1 d . . . . .
H3 H 0.750430 0.802511 0.469969 0.049 Uiso 1 1 calc R U . . .
C4 C 0.82024(15) 0.82690(12) 0.49637(6) 0.0426(7) Uani 1 1 d . . . . .
H4 H 0.804558 0.863340 0.502674 0.051 Uiso 1 1 calc R U . . .
C5 C 0.87505(14) 0.81047(12) 0.50687(6) 0.0398(7) Uani 1 1 d . . . . .
H5 H 0.895710 0.835569 0.520531 0.048 Uiso 1 1 calc R U . . .
C6 C 0.90023(13) 0.75839(11) 0.49788(6) 0.0347(6) Uani 1 1 d . . . . .
H6 H 0.937660 0.747241 0.505189 0.042 Uiso 1 1 calc R U . . .
C7 C 0.86893(12) 0.72312(11) 0.47785(6) 0.0310(6) Uani 1 1 d . . . . .
C8 C 0.91107(11) 0.57932(10) 0.44769(5) 0.0257(6) Uani 1 1 d . . . . .
C9 C 0.92594(11) 0.62869(11) 0.46526(6) 0.0277(6) Uani 1 1 d . . . . .
C10 C 0.97739(11) 0.63262(11) 0.48205(6) 0.0305(6) Uani 1 1 d . . . . .
H10 H 0.986392 0.666395 0.493859 0.037 Uiso 1 1 calc R U . . .
C11 C 1.01536(12) 0.58543(11) 0.48099(6) 0.0319(6) Uani 1 1 d . . . . .
H11 H 1.051207 0.587652 0.491957 0.038 Uiso 1 1 calc R U . . .
C12 C 1.00248(11) 0.53514(11) 0.46440(6) 0.0304(6) Uani 1 1 d . . . . .
H12 H 1.028571 0.503013 0.464192 0.037 Uiso 1 1 calc R U . . .
C13 C 0.95065(11) 0.53331(11) 0.44823(6) 0.0265(6) Uani 1 1 d . . . . .
C14 C 0.87225(11) 0.49761(11) 0.41760(6) 0.0283(6) Uani 1 1 d . . . . .
C15 C 0.94261(12) 0.42771(11) 0.42791(6) 0.0298(6) Uani 1 1 d . . . . .
C16 C 0.99013(12) 0.39567(11) 0.43825(6) 0.0331(6) Uani 1 1 d . . . . .
H16 H 1.020367 0.413083 0.450118 0.040 Uiso 1 1 calc R U . . .
C17 C 0.99139(13) 0.33662(12) 0.43038(6) 0.0372(7) Uani 1 1 d . . . . .
H17 H 1.023141 0.313271 0.437116 0.045 Uiso 1 1 calc R U . . .
C18 C 0.94707(13) 0.31121(12) 0.41285(6) 0.0396(7) Uani 1 1 d . . . . .
H18 H 0.949424 0.270943 0.407898 0.047 Uiso 1 1 calc R U . . .
C19 C 0.89966(13) 0.34316(12) 0.40245(6) 0.0385(7) Uani 1 1 d . . . . .
H19 H 0.869512 0.325939 0.390442 0.046 Uiso 1 1 calc R U . . .
C20 C 0.89864(12) 0.40189(11) 0.41058(6) 0.0313(6) Uani 1 1 d . . . . .
C21 C 0.80535(12) 0.43388(11) 0.38658(6) 0.0306(6) Uani 1 1 d . . . . .
C22 C 0.80537(12) 0.44730(12) 0.35499(6) 0.0352(6) Uani 1 1 d . . . . .
C23 C 0.85970(14) 0.46840(15) 0.33888(7) 0.0525(9) Uani 1 1 d . . . . .
H23A H 0.879112 0.497594 0.351875 0.079 Uiso 1 1 calc R U . . .
H23B H 0.849236 0.485877 0.318874 0.079 Uiso 1 1 calc R U . . .
H23C H 0.886076 0.435466 0.335417 0.079 Uiso 1 1 calc R U . . .
C24 C 0.75412(14) 0.43777(14) 0.33838(7) 0.0453(8) Uani 1 1 d . . . . .
H24 H 0.752823 0.447989 0.317009 0.054 Uiso 1 1 calc R U . . .
C25 C 0.70527(15) 0.41399(15) 0.35200(7) 0.0517(8) Uani 1 1 d . . . . .
C26 C 0.65012(17) 0.4047(2) 0.33321(9) 0.0796(13) Uani 1 1 d . . . . .
H26A H 0.656797 0.416824 0.311685 0.119 Uiso 1 1 calc R U . . .
H26B H 0.618428 0.427851 0.342161 0.119 Uiso 1 1 calc R U . . .
H26C H 0.639500 0.363325 0.333667 0.119 Uiso 1 1 calc R U . . .
C27 C 0.70787(14) 0.39861(14) 0.38324(7) 0.0485(8) Uani 1 1 d . . . . .
H27 H 0.674692 0.381367 0.392703 0.058 Uiso 1 1 calc R U . . .
C28 C 0.75776(13) 0.40780(12) 0.40104(6) 0.0366(7) Uani 1 1 d . . . . .
C29 C 0.76045(15) 0.39009(14) 0.43473(7) 0.0483(8) Uani 1 1 d . . . . .
H29A H 0.790649 0.360356 0.437490 0.072 Uiso 1 1 calc R U . . .
H29B H 0.722656 0.374222 0.441103 0.072 Uiso 1 1 calc R U . . .
H29C H 0.769788 0.424180 0.447500 0.072 Uiso 1 1 calc R U . . .
C30 C 0.73382(12) 0.69451(12) 0.43746(6) 0.0328(6) Uani 1 1 d . . . . .
C31 C 0.68948(13) 0.67429(13) 0.45687(7) 0.0404(7) Uani 1 1 d . . . . .
C32 C 0.70138(14) 0.65392(14) 0.48956(7) 0.0453(8) Uani 1 1 d . . . . .
H32A H 0.730996 0.623168 0.489172 0.068 Uiso 1 1 calc R U . . .
H32B H 0.665400 0.638626 0.498702 0.068 Uiso 1 1 calc R U . . .
H32C H 0.715493 0.686718 0.502037 0.068 Uiso 1 1 calc R U . . .
C33 C 0.63328(14) 0.67403(16) 0.44476(8) 0.0568(9) Uani 1 1 d . . . . .
H33 H 0.602078 0.660347 0.457292 0.068 Uiso 1 1 calc R U . . .
C34 C 0.62157(14) 0.69341(17) 0.41461(9) 0.0598(10) Uani 1 1 d . . . . .
C35 C 0.55985(16) 0.6935(2) 0.40213(11) 0.1005(17) Uani 1 1 d . . . . .
H35A H 0.533149 0.679476 0.418245 0.151 Uiso 1 1 calc R U . . .
H35B H 0.557523 0.667809 0.383978 0.151 Uiso 1 1 calc R U . . .
H35C H 0.548970 0.733173 0.396085 0.151 Uiso 1 1 calc R U . . .
C36 C 0.66675(13) 0.71491(14) 0.39687(8) 0.0495(8) Uani 1 1 d . . . . .
H36 H 0.658614 0.729552 0.376689 0.059 Uiso 1 1 calc R U . . .
C37 C 0.72362(13) 0.71579(12) 0.40759(7) 0.0386(7) Uani 1 1 d . . . . .
C38 C 0.77231(13) 0.73929(14) 0.38819(7) 0.0478(8) Uani 1 1 d . . . . .
H38A H 0.803595 0.710325 0.386949 0.072 Uiso 1 1 calc R U . . .
H38B H 0.787345 0.775090 0.397648 0.072 Uiso 1 1 calc R U . . .
H38C H 0.757884 0.747834 0.367252 0.072 Uiso 1 1 calc R U . . .
C39 C 0.78933(12) 0.53850(11) 0.45624(6) 0.0309(6) Uani 1 1 d . . . . .
C40 C 0.79317(12) 0.51473(12) 0.48646(6) 0.0343(6) Uani 1 1 d . . . . .
C41 C 0.84999(13) 0.51307(14) 0.50366(7) 0.0466(8) Uani 1 1 d . . . . .
H41A H 0.843284 0.499603 0.524964 0.070 Uiso 1 1 calc R U . . .
H41B H 0.867031 0.552207 0.504109 0.070 Uiso 1 1 calc R U . . .
H41C H 0.876784 0.486304 0.493143 0.070 Uiso 1 1 calc R U . . .
C42 C 0.74382(13) 0.49123(13) 0.50042(7) 0.0423(7) Uani 1 1 d . . . . .
H42 H 0.747342 0.475321 0.520704 0.051 Uiso 1 1 calc R U . . .
C43 C 0.68954(14) 0.48995(15) 0.48604(7) 0.0488(8) Uani 1 1 d . . . . .
C44 C 0.63737(16) 0.4645(2) 0.50250(9) 0.0737(12) Uani 1 1 d . . . . .
H44A H 0.603478 0.465751 0.488672 0.111 Uiso 1 1 calc R U . . .
H44B H 0.629180 0.487263 0.521268 0.111 Uiso 1 1 calc R U . . .
H44C H 0.645561 0.424034 0.508262 0.111 Uiso 1 1 calc R U . . .
C45 C 0.68568(13) 0.51335(14) 0.45655(7) 0.0447(8) Uani 1 1 d . . . . .
H45 H 0.649141 0.513745 0.446187 0.054 Uiso 1 1 calc R U . . .
C46 C 0.73413(12) 0.53619(12) 0.44187(6) 0.0346(6) Uani 1 1 d . . . . .
C47 C 0.72965(14) 0.55940(15) 0.40909(7) 0.0369(7) Uani 1 1 d . . . . .
C48 C 0.92121(13) 0.63968(13) 0.38335(7) 0.0392(7) Uani 1 1 d . . . . .
H48 H 0.944350 0.643018 0.401555 0.047 Uiso 1 1 calc R U . . .
C49 C 0.94157(14) 0.66497(13) 0.35622(7) 0.0455(8) Uani 1 1 d . . . . .
H49 H 0.977859 0.684873 0.356092 0.055 Uiso 1 1 calc R U . . .
C50 C 0.90911(14) 0.66115(13) 0.32954(7) 0.0442(8) Uani 1 1 d . . . . .
H50 H 0.921918 0.678724 0.310761 0.053 Uiso 1 1 calc R U . . .
C51 C 0.85786(15) 0.63129(15) 0.33090(7) 0.0538(9) Uani 1 1 d . . . . .
H51 H 0.834352 0.627266 0.312864 0.065 Uiso 1 1 calc R U . . .
C52 C 0.84043(14) 0.60697(15) 0.35865(7) 0.0484(8) Uani 1 1 d . . . . .
H52 H 0.804677 0.586128 0.359021 0.058 Uiso 1 1 calc R U . . .
H47A H 0.7283(13) 0.5296(14) 0.3938(7) 0.049(9) Uiso 1 1 d . . . . .
H47B H 0.6958(14) 0.5855(13) 0.4045(7) 0.050(9) Uiso 1 1 d . . . . .
H47C H 0.7611(16) 0.5849(15) 0.4009(8) 0.070(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 N5 2.048(2) . ?
Fe1 C1 1.936(3) . ?
Fe1 C8 1.844(3) . ?
Fe1 C14 1.947(3) . ?
Fe1 C39 1.965(3) . ?
N1 C1 1.377(3) . ?
N1 C2 1.390(3) . ?
N1 C30 1.438(3) . ?
N2 C1 1.392(3) . ?
N2 C7 1.394(3) . ?
N2 C9 1.424(3) . ?
N3 C13 1.425(3) . ?
N3 C14 1.401(3) . ?
N3 C15 1.393(3) . ?
N4 C14 1.383(3) . ?
N4 C20 1.398(3) . ?
N4 C21 1.434(3) . ?
N5 C48 1.332(4) . ?
N5 C52 1.346(3) . ?
C2 C3 1.384(4) . ?
C2 C7 1.397(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(4) . ?
C8 C9 1.405(3) . ?
C8 C13 1.393(3) . ?
C9 C10 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(4) . ?
C15 C16 1.389(4) . ?
C15 C20 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(4) . ?
C21 C22 1.394(4) . ?
C21 C28 1.392(4) . ?
C22 C23 1.507(4) . ?
C22 C24 1.394(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.378(4) . ?
C25 C26 1.517(4) . ?
C25 C27 1.392(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.394(4) . ?
C28 C29 1.508(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.396(4) . ?
C30 C37 1.395(4) . ?
C31 C32 1.508(4) . ?
C31 C33 1.391(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.398(5) . ?
C34 C35 1.515(5) . ?
C34 C36 1.379(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.385(4) . ?
C37 C38 1.496(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.413(4) . ?
C39 C46 1.411(4) . ?
C40 C41 1.500(4) . ?
C40 C42 1.391(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.392(4) . ?
C43 C44 1.509(4) . ?
C43 C45 1.381(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.382(4) . ?
C46 C47 1.512(4) . ?
C47 H47A 0.95(3) . ?
C47 H47B 1.00(3) . ?
C47 H47C 0.99(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.372(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.363(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(4) . ?
C52 H52 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 N5 93.63(10) . . ?
C1 Fe1 C14 159.38(10) . . ?
C1 Fe1 C39 90.91(11) . . ?
C8 Fe1 N5 97.64(10) . . ?
C8 Fe1 C1 80.03(11) . . ?
C8 Fe1 C14 80.36(11) . . ?
C8 Fe1 C39 102.43(11) . . ?
C14 Fe1 N5 95.20(9) . . ?
C14 Fe1 C39 87.16(11) . . ?
C39 Fe1 N5 159.90(10) . . ?
C1 N1 C2 112.2(2) . . ?
C1 N1 C30 125.9(2) . . ?
C2 N1 C30 121.8(2) . . ?
C1 N2 C7 112.8(2) . . ?
C1 N2 C9 113.5(2) . . ?
C7 N2 C9 133.5(2) . . ?
C14 N3 C13 114.5(2) . . ?
C15 N3 C13 133.0(2) . . ?
C15 N3 C14 112.2(2) . . ?
C14 N4 C20 111.5(2) . . ?
C14 N4 C21 125.6(2) . . ?
C20 N4 C21 122.9(2) . . ?
C48 N5 Fe1 122.23(18) . . ?
C48 N5 C52 115.6(2) . . ?
C52 N5 Fe1 122.2(2) . . ?
N1 C1 Fe1 141.1(2) . . ?
N1 C1 N2 102.9(2) . . ?
N2 C1 Fe1 116.03(17) . . ?
N1 C2 C7 107.1(2) . . ?
C3 C2 N1 131.1(3) . . ?
C3 C2 C7 121.8(3) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 121.2 . . ?
C5 C6 C7 117.6(3) . . ?
C7 C6 H6 121.2 . . ?
N2 C7 C2 105.0(2) . . ?
C6 C7 N2 134.4(3) . . ?
C6 C7 C2 120.5(2) . . ?
C9 C8 Fe1 121.52(18) . . ?
C13 C8 Fe1 122.09(19) . . ?
C13 C8 C9 116.4(2) . . ?
C8 C9 N2 108.8(2) . . ?
C10 C9 N2 128.4(2) . . ?
C10 C9 C8 122.7(2) . . ?
C9 C10 H10 121.1 . . ?
C9 C10 C11 117.8(2) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(2) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 117.9(2) . . ?
C13 C12 H12 121.0 . . ?
C8 C13 N3 108.4(2) . . ?
C12 C13 N3 128.3(2) . . ?
C12 C13 C8 123.2(2) . . ?
N3 C14 Fe1 114.55(17) . . ?
N4 C14 Fe1 141.93(19) . . ?
N4 C14 N3 103.2(2) . . ?
C16 C15 N3 133.1(2) . . ?
C20 C15 N3 105.7(2) . . ?
C20 C15 C16 121.2(2) . . ?
C15 C16 H16 121.6 . . ?
C15 C16 C17 116.9(3) . . ?
C17 C16 H16 121.6 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(2) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 121.8 . . ?
C18 C19 C20 116.4(3) . . ?
C20 C19 H19 121.8 . . ?
C15 C20 N4 107.4(2) . . ?
C15 C20 C19 122.4(2) . . ?
C19 C20 N4 130.2(3) . . ?
C22 C21 N4 118.9(2) . . ?
C28 C21 N4 119.0(2) . . ?
C28 C21 C22 122.1(2) . . ?
C21 C22 C23 121.4(3) . . ?
C24 C22 C21 117.7(3) . . ?
C24 C22 C23 120.8(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24 119.0 . . ?
C25 C24 C22 122.1(3) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 C27 118.5(3) . . ?
C27 C25 C26 121.0(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27 119.1 . . ?
C25 C27 C28 121.9(3) . . ?
C28 C27 H27 119.1 . . ?
C21 C28 C27 117.6(3) . . ?
C21 C28 C29 120.9(3) . . ?
C27 C28 C29 121.4(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N1 117.7(2) . . ?
C37 C30 N1 119.3(2) . . ?
C37 C30 C31 123.1(3) . . ?
C30 C31 C32 122.0(3) . . ?
C33 C31 C30 116.9(3) . . ?
C33 C31 C32 121.1(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33 119.2 . . ?
C31 C33 C34 121.6(3) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 120.6(3) . . ?
C36 C34 C33 118.9(3) . . ?
C36 C34 C35 120.4(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36 119.0 . . ?
C34 C36 C37 122.0(3) . . ?
C37 C36 H36 119.0 . . ?
C30 C37 C38 121.0(3) . . ?
C36 C37 C30 117.4(3) . . ?
C36 C37 C38 121.6(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Fe1 137.5(2) . . ?
C46 C39 Fe1 106.08(19) . . ?
C46 C39 C40 116.4(2) . . ?
C39 C40 C41 121.2(3) . . ?
C42 C40 C39 119.8(3) . . ?
C42 C40 C41 119.0(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42 118.5 . . ?
C40 C42 C43 123.0(3) . . ?
C43 C42 H42 118.5 . . ?
C42 C43 C44 120.6(3) . . ?
C45 C43 C42 117.3(3) . . ?
C45 C43 C44 122.1(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45 119.5 . . ?
C43 C45 C46 121.1(3) . . ?
C46 C45 H45 119.5 . . ?
C39 C46 C47 117.2(2) . . ?
C45 C46 C39 122.4(3) . . ?
C45 C46 C47 120.4(3) . . ?
C46 C47 H47A 113.3(18) . . ?
C46 C47 H47B 116.7(18) . . ?
C46 C47 H47C 119(2) . . ?
H47A C47 H47B 106(2) . . ?
H47A C47 H47C 102(3) . . ?
H47B C47 H47C 98(3) . . ?
N5 C48 H48 118.2 . . ?
N5 C48 C49 123.5(3) . . ?
C49 C48 H48 118.2 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.7(3) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 121.1 . . ?
C51 C50 C49 117.7(3) . . ?
C51 C50 H50 121.1 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.4(3) . . ?
C52 C51 H51 120.3 . . ?
N5 C52 C51 124.0(3) . . ?
N5 C52 H52 118.0 . . ?
C51 C52 H52 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N5 C48 C49 -179.1(2) . . . . ?
Fe1 N5 C52 C51 178.7(3) . . . . ?
Fe1 C8 C9 N2 2.3(3) . . . . ?
Fe1 C8 C9 C10 179.3(2) . . . . ?
Fe1 C8 C13 N3 -3.0(3) . . . . ?
Fe1 C8 C13 C12 -179.6(2) . . . . ?
Fe1 C39 C40 C41 -0.6(4) . . . . ?
Fe1 C39 C40 C42 -179.2(2) . . . . ?
Fe1 C39 C46 C45 -179.4(2) . . . . ?
Fe1 C39 C46 C47 1.3(3) . . . . ?
N1 C2 C3 C4 179.6(3) . . . . ?
N1 C2 C7 N2 0.9(3) . . . . ?
N1 C2 C7 C6 -177.7(2) . . . . ?
N1 C30 C31 C32 1.2(4) . . . . ?
N1 C30 C31 C33 -179.2(3) . . . . ?
N1 C30 C37 C36 179.7(3) . . . . ?
N1 C30 C37 C38 -1.0(4) . . . . ?
N2 C9 C10 C11 176.7(2) . . . . ?
N3 C15 C16 C17 179.2(3) . . . . ?
N3 C15 C20 N4 -0.7(3) . . . . ?
N3 C15 C20 C19 -179.8(2) . . . . ?
N4 C21 C22 C23 4.9(4) . . . . ?
N4 C21 C22 C24 -178.3(2) . . . . ?
N4 C21 C28 C27 179.0(2) . . . . ?
N4 C21 C28 C29 -1.2(4) . . . . ?
N5 Fe1 C8 C9 89.3(2) . . . . ?
N5 Fe1 C8 C13 -92.4(2) . . . . ?
N5 C48 C49 C50 0.3(5) . . . . ?
C1 Fe1 C8 C9 -3.1(2) . . . . ?
C1 Fe1 C8 C13 175.2(2) . . . . ?
C1 N1 C2 C3 178.3(3) . . . . ?
C1 N1 C2 C7 -0.7(3) . . . . ?
C1 N1 C30 C31 92.6(3) . . . . ?
C1 N1 C30 C37 -88.8(3) . . . . ?
C1 N2 C7 C2 -0.8(3) . . . . ?
C1 N2 C7 C6 177.5(3) . . . . ?
C1 N2 C9 C8 0.4(3) . . . . ?
C1 N2 C9 C10 -176.3(2) . . . . ?
C2 N1 C1 Fe1 179.5(2) . . . . ?
C2 N1 C1 N2 0.1(3) . . . . ?
C2 N1 C30 C31 -82.5(3) . . . . ?
C2 N1 C30 C37 96.0(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C2 C7 N2 -178.2(2) . . . . ?
C3 C2 C7 C6 3.2(4) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C5 C6 C7 N2 179.5(3) . . . . ?
C5 C6 C7 C2 -2.4(4) . . . . ?
C7 N2 C1 Fe1 -179.14(17) . . . . ?
C7 N2 C1 N1 0.4(3) . . . . ?
C7 N2 C9 C8 175.8(3) . . . . ?
C7 N2 C9 C10 -0.9(5) . . . . ?
C7 C2 C3 C4 -1.6(4) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 N2 C1 Fe1 -2.8(3) . . . . ?
C9 N2 C1 N1 176.8(2) . . . . ?
C9 N2 C7 C2 -176.2(3) . . . . ?
C9 N2 C7 C6 2.1(5) . . . . ?
C9 C8 C13 N3 175.4(2) . . . . ?
C9 C8 C13 C12 -1.2(4) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
C11 C12 C13 N3 -175.6(2) . . . . ?
C11 C12 C13 C8 0.3(4) . . . . ?
C13 N3 C14 Fe1 -2.0(3) . . . . ?
C13 N3 C14 N4 -176.9(2) . . . . ?
C13 N3 C15 C16 -4.2(5) . . . . ?
C13 N3 C15 C20 175.1(2) . . . . ?
C13 C8 C9 N2 -176.1(2) . . . . ?
C13 C8 C9 C10 0.9(4) . . . . ?
C14 Fe1 C8 C9 -176.7(2) . . . . ?
C14 Fe1 C8 C13 1.6(2) . . . . ?
C14 N3 C13 C8 3.0(3) . . . . ?
C14 N3 C13 C12 179.4(2) . . . . ?
C14 N3 C15 C16 -177.4(3) . . . . ?
C14 N3 C15 C20 2.0(3) . . . . ?
C14 N4 C20 C15 -0.9(3) . . . . ?
C14 N4 C20 C19 178.2(3) . . . . ?
C14 N4 C21 C22 84.0(3) . . . . ?
C14 N4 C21 C28 -98.8(3) . . . . ?
C15 N3 C13 C8 -170.0(3) . . . . ?
C15 N3 C13 C12 6.4(4) . . . . ?
C15 N3 C14 Fe1 172.47(17) . . . . ?
C15 N3 C14 N4 -2.4(3) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C15 C20 N4 178.8(2) . . . . ?
C16 C15 C20 C19 -0.4(4) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 N4 -178.4(3) . . . . ?
C18 C19 C20 C15 0.5(4) . . . . ?
C20 N4 C14 Fe1 -170.5(2) . . . . ?
C20 N4 C14 N3 2.0(3) . . . . ?
C20 N4 C21 C22 -96.2(3) . . . . ?
C20 N4 C21 C28 81.0(3) . . . . ?
C20 C15 C16 C17 0.0(4) . . . . ?
C21 N4 C14 Fe1 9.3(5) . . . . ?
C21 N4 C14 N3 -178.2(2) . . . . ?
C21 N4 C20 C15 179.3(2) . . . . ?
C21 N4 C20 C19 -1.6(4) . . . . ?
C21 C22 C24 C25 -2.3(4) . . . . ?
C22 C21 C28 C27 -4.0(4) . . . . ?
C22 C21 C28 C29 175.8(3) . . . . ?
C22 C24 C25 C26 179.5(3) . . . . ?
C22 C24 C25 C27 -0.7(5) . . . . ?
C23 C22 C24 C25 174.6(3) . . . . ?
C24 C25 C27 C28 1.4(5) . . . . ?
C25 C27 C28 C21 0.8(5) . . . . ?
C25 C27 C28 C29 -179.0(3) . . . . ?
C26 C25 C27 C28 -178.8(3) . . . . ?
C28 C21 C22 C23 -172.1(3) . . . . ?
C28 C21 C22 C24 4.7(4) . . . . ?
C30 N1 C1 Fe1 4.0(5) . . . . ?
C30 N1 C1 N2 -175.4(2) . . . . ?
C30 N1 C2 C3 -5.9(4) . . . . ?
C30 N1 C2 C7 175.1(2) . . . . ?
C30 C31 C33 C34 -0.4(5) . . . . ?
C31 C30 C37 C36 -1.8(4) . . . . ?
C31 C30 C37 C38 177.4(3) . . . . ?
C31 C33 C34 C35 -179.1(4) . . . . ?
C31 C33 C34 C36 -2.0(6) . . . . ?
C32 C31 C33 C34 179.3(3) . . . . ?
C33 C34 C36 C37 2.5(5) . . . . ?
C34 C36 C37 C30 -0.7(5) . . . . ?
C34 C36 C37 C38 -179.9(3) . . . . ?
C35 C34 C36 C37 179.7(4) . . . . ?
C37 C30 C31 C32 -177.3(3) . . . . ?
C37 C30 C31 C33 2.3(4) . . . . ?
C39 Fe1 C8 C9 -91.8(2) . . . . ?
C39 Fe1 C8 C13 86.5(2) . . . . ?
C39 C40 C42 C43 -0.3(4) . . . . ?
C40 C39 C46 C45 1.5(4) . . . . ?
C40 C39 C46 C47 -177.8(2) . . . . ?
C40 C42 C43 C44 -179.3(3) . . . . ?
C40 C42 C43 C45 0.0(5) . . . . ?
C41 C40 C42 C43 -178.9(3) . . . . ?
C42 C43 C45 C46 1.0(5) . . . . ?
C43 C45 C46 C39 -1.8(5) . . . . ?
C43 C45 C46 C47 177.5(3) . . . . ?
C44 C43 C45 C46 -179.7(3) . . . . ?
C46 C39 C40 C41 178.1(3) . . . . ?
C46 C39 C40 C42 -0.5(4) . . . . ?
C48 N5 C52 C51 -1.2(5) . . . . ?
C48 C49 C50 C51 -1.1(5) . . . . ?
C49 C50 C51 C52 0.7(5) . . . . ?
C50 C51 C52 N5 0.4(5) . . . . ?
C52 N5 C48 C49 0.9(4) . . . . ?

_smtbx_masks_special_details     
; 
A solvent mask was calculated and 1746 electrons were found in a 
volume of 6747Å³ in void per asymmetric unit. This is consistent 
with the presence of 2 toluene solvate molecules per asymmetric 
unit which account for 1600 electrons per unit cell. 
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.122 -0.372 -0.220 6747.3 1745.7 '32 C7H8'

_smtbx_masks_void_probe_radius   1.5
_smtbx_masks_void_truncation_radius 1.2

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

data_ed41q
_database_code_depnum_ccdc_archive 'CCDC 2177571'
loop_
_audit_author_name
_audit_author_address
'Alison Fout'
;University of Illinois at Urbana Champaign 
United States of America
;
_audit_update_record             
;
2022-06-06 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-05
_audit_creation_method           
; 
Olex2 1.5 
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) 
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
; 
? 
;

_chemical_formula_moiety         'C94 H88 Fe2 N10, C7 H16, 1.25[C6H14]'
_chemical_formula_sum            'C101 H104 Fe2 N10'
_chemical_formula_structural     ?
_chemical_formula_weight         1569.64
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_chemical_compound_source        ?

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'

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

_cell_length_a                   15.2588(3)
_cell_length_b                   25.6179(5)
_cell_length_c                   23.7754(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.0060(10)
_cell_angle_gamma                90
_cell_volume                     9288.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48170
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0800
-1.00 -1.00 -1.00 0.0580
-2.00 -1.00 0.00 0.0540
-1.00 -1.00 2.00 0.0270
1.00 1.00 -2.00 0.0320
1.00 0.00 1.00 0.0860
-1.00 0.00 -1.00 0.0520
0.00 -1.00 0.00 0.0680
1.00 2.00 1.00 0.0630
-1.00 2.00 0.00 0.0650
-3.00 -7.00 1.00 0.0400
1.00 0.00 7.00 0.0700

_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.065
_exptl_crystal_id                ed41q

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-5 -4 -4) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2019). Seven frame series 
were integrated and filtered for statistical outliers using SAINT v8.40B 
(Bruker, 2019) then corrected for absorption by multi-scan methods using SADABS 
v2016/2 (Krause et al., 2015). No decay correction was applied. 
;

_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17029

_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_min         1.889
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'photon counter area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_wavelength_id  ed41q
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14375
_reflns_number_total             17029
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
 
 Structure factors included contributions from the .fab file. 
 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'

_computing_data_reduction        
; 
SAINT V8.40B, XPREP v2014/2, (Bruker, 2019), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'

_computing_structure_solution    'SHELXT-2018-2 (Sheldrick, 2015b)'
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         17029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+7.2159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0940
_refine_ls_abs_structure_details ?
_refine_special_details          
; 
Structure was phased by intrinsic phasing (Sheldrick, 2008 & 2015, 2015). 
Systematic conditions suggested the unambiguous space group P2(1)/n. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F². The final difference 
Fourier map had no significant features. A final analysis of variance 
between observed and calculated structure factors showed some 
dependence on amplitude and little dependence on resolution. 
;

_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Secondary CH2 refined with riding coordinates: 
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B) 
2.b Aromatic/amide H refined with riding coordinates: 
 C3A(H3A), C3B(H3B), C4A(H4A), C4B(H4B), C5A(H5A), C5B(H5B), C6A(H6A), 
 C6B(H6B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B), C12A(H12A), 
 C12B(H12B), C16A(H16A), C16B(H16B), C17A(H17A), C17B(H17B), C18A(H18A), 
 C18B(H18B), C19A(H19A), C19B(H19B), C24A(H24A), C24B(H24B), C27A(H27A), 
 C27B(H27B), C33A(H33A), C33B(H33B), C36A(H36A), C36B(H36B), C42A(H42A), 
 C42B(H42B), C45A(H45A), C45B(H45B) 
2.c Idealised Me refined as rotating group: 
 C23A(H23A,H23B,H23C), C23B(H23D,H23E,H23F), C26A(H26A,H26B,H26C), C26B(H26D, 
 H26E,H26F), C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C32A(H32A,H32B,H32C), 
 C32B(H32D,H32E,H32F), C35A(H35A,H35B,H35C), C35B(H35D,H35E,H35F), C38A(H38A, 
 H38B,H38C), C38B(H38D,H38E,H38F), C41A(H41A,H41B,H41C), C41B(H41D,H41E,H41F), 
 C44A(H44A,H44B,H44C), C44B(H44D,H44E,H44F), C48(H48A,H48B,H48C), C54(H54A,H54B,
 H54C) 
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.22810(2) 0.70906(2) 0.48430(2) 0.01585(7) Uani 1 1 d . . . . .
Fe1B Fe 0.19016(2) 0.65757(2) 0.28881(2) 0.01544(7) Uani 1 1 d . . . . .
N1A N 0.03825(9) 0.75681(6) 0.48220(6) 0.0178(3) Uani 1 1 d . . . . .
N1B N 0.16874(9) 0.76596(6) 0.22994(6) 0.0172(3) Uani 1 1 d . . . . .
N2A N 0.05353(10) 0.67273(6) 0.49017(6) 0.0192(3) Uani 1 1 d . . . . .
N2B N 0.05290(9) 0.72928(6) 0.26333(6) 0.0161(3) Uani 1 1 d . . . . .
N3A N 0.34019(10) 0.62512(6) 0.51618(7) 0.0187(3) Uani 1 1 d . . . . .
N3B N 0.11346(10) 0.56774(6) 0.33539(6) 0.0182(3) Uani 1 1 d . . . . .
N4A N 0.42885(9) 0.68996(6) 0.50265(6) 0.0170(3) Uani 1 1 d . . . . .
N4B N 0.24572(10) 0.54278(6) 0.31685(6) 0.0187(3) Uani 1 1 d . . . . .
N5 N 0.22015(9) 0.69342(6) 0.40761(7) 0.0174(3) Uani 1 1 d . . . . .
N6 N 0.21162(9) 0.68170(6) 0.36172(7) 0.0171(3) Uani 1 1 d . . . . .
C1A C 0.10121(12) 0.71866(7) 0.48589(7) 0.0178(4) Uani 1 1 d . . . . .
C1B C 0.14275(11) 0.72242(7) 0.25817(7) 0.0164(4) Uani 1 1 d . . . . .
C2A C -0.04624(12) 0.73544(7) 0.48209(7) 0.0189(4) Uani 1 1 d . . . . .
C2B C 0.09811(12) 0.79963(7) 0.21823(7) 0.0181(4) Uani 1 1 d . . . . .
C3A C -0.12778(12) 0.75905(8) 0.47639(8) 0.0228(4) Uani 1 1 d . . . . .
H3A H -0.133634 0.795808 0.472560 0.027 Uiso 1 1 calc R U . . .
C3B C 0.09553(13) 0.84791(7) 0.19229(8) 0.0230(4) Uani 1 1 d . . . . .
H3B H 0.146733 0.863312 0.177868 0.028 Uiso 1 1 calc R U . . .
C4A C -0.20052(12) 0.72649(8) 0.47652(8) 0.0260(4) Uani 1 1 d . . . . .
H4A H -0.257558 0.741202 0.472647 0.031 Uiso 1 1 calc R U . . .
C4B C 0.01467(13) 0.87296(8) 0.18824(8) 0.0260(4) Uani 1 1 d . . . . .
H4B H 0.010180 0.906310 0.170903 0.031 Uiso 1 1 calc R U . . .
C5A C -0.19132(12) 0.67265(8) 0.48224(8) 0.0268(4) Uani 1 1 d . . . . .
H5A H -0.242406 0.651450 0.482267 0.032 Uiso 1 1 calc R U . . .
C5B C -0.05965(13) 0.84966(8) 0.20933(8) 0.0247(4) Uani 1 1 d . . . . .
H5B H -0.113983 0.867710 0.206184 0.030 Uiso 1 1 calc R U . . .
C6A C -0.10946(12) 0.64908(8) 0.48791(8) 0.0245(4) Uani 1 1 d . . . . .
H6A H -0.103610 0.612334 0.491880 0.029 Uiso 1 1 calc R U . . .
C6B C -0.05714(12) 0.80089(7) 0.23483(8) 0.0208(4) Uani 1 1 d . . . . .
H6B H -0.108536 0.785216 0.248675 0.025 Uiso 1 1 calc R U . . .
C7A C -0.03659(12) 0.68150(7) 0.48752(7) 0.0198(4) Uani 1 1 d . . . . .
C7B C 0.02373(12) 0.77596(7) 0.23925(7) 0.0177(4) Uani 1 1 d . . . . .
C8A C 0.19347(12) 0.64121(7) 0.50226(8) 0.0189(4) Uani 1 1 d . . . . .
C8B C 0.07152(12) 0.64892(7) 0.30415(7) 0.0173(4) Uani 1 1 d . . . . .
C9A C 0.10527(12) 0.62718(7) 0.49992(8) 0.0204(4) Uani 1 1 d . . . . .
C9B C 0.01098(12) 0.68810(7) 0.29193(7) 0.0182(4) Uani 1 1 d . . . . .
C10A C 0.07809(13) 0.57609(8) 0.50801(9) 0.0276(4) Uani 1 1 d . . . . .
H10A H 0.017714 0.566997 0.505565 0.033 Uiso 1 1 calc R U . . .
C10B C -0.07561(12) 0.68412(7) 0.30733(8) 0.0223(4) Uani 1 1 d . . . . .
H10B H -0.116305 0.711388 0.299209 0.027 Uiso 1 1 calc R U . . .
C11A C 0.14241(13) 0.53849(8) 0.51987(10) 0.0318(5) Uani 1 1 d . . . . .
H11A H 0.125009 0.503286 0.525273 0.038 Uiso 1 1 calc R U . . .
C11B C -0.10124(13) 0.63893(8) 0.33506(8) 0.0252(4) Uani 1 1 d . . . . .
H11B H -0.160206 0.635799 0.346191 0.030 Uiso 1 1 calc R U . . .
C12A C 0.23151(13) 0.55101(8) 0.52404(9) 0.0278(4) Uani 1 1 d . . . . .
H12A H 0.274450 0.525126 0.532768 0.033 Uiso 1 1 calc R U . . .
C12B C -0.04281(12) 0.59823(8) 0.34693(8) 0.0237(4) Uani 1 1 d . . . . .
H12B H -0.061285 0.567536 0.365543 0.028 Uiso 1 1 calc R U . . .
C13A C 0.25511(12) 0.60252(7) 0.51499(8) 0.0204(4) Uani 1 1 d . . . . .
C13B C 0.04311(12) 0.60392(7) 0.33072(7) 0.0187(4) Uani 1 1 d . . . . .
C14A C 0.34186(12) 0.67738(7) 0.49980(7) 0.0177(4) Uani 1 1 d . . . . .
C14B C 0.19167(12) 0.58537(7) 0.31398(7) 0.0182(4) Uani 1 1 d . . . . .
C15A C 0.42382(12) 0.60595(7) 0.52936(8) 0.0197(4) Uani 1 1 d . . . . .
C15B C 0.11872(12) 0.51546(7) 0.35167(8) 0.0204(4) Uani 1 1 d . . . . .
C16A C 0.45610(13) 0.55753(7) 0.54673(8) 0.0231(4) Uani 1 1 d . . . . .
H16A H 0.418062 0.529041 0.553576 0.028 Uiso 1 1 calc R U . . .
C16B C 0.06058(13) 0.48058(8) 0.37496(8) 0.0249(4) Uani 1 1 d . . . . .
H16B H 0.002663 0.490751 0.383492 0.030 Uiso 1 1 calc R U . . .
C17A C 0.54662(13) 0.55281(8) 0.55359(8) 0.0257(4) Uani 1 1 d . . . . .
H17A H 0.570779 0.520293 0.565484 0.031 Uiso 1 1 calc R U . . .
C17B C 0.09069(14) 0.43011(8) 0.38528(9) 0.0291(5) Uani 1 1 d . . . . .
H17B H 0.052084 0.405265 0.400753 0.035 Uiso 1 1 calc R U . . .
C18A C 0.60279(13) 0.59415(8) 0.54360(8) 0.0252(4) Uani 1 1 d . . . . .
H18A H 0.664274 0.589171 0.548511 0.030 Uiso 1 1 calc R U . . .
C18B C 0.17575(14) 0.41495(8) 0.37359(9) 0.0309(5) Uani 1 1 d . . . . .
H18B H 0.194099 0.380186 0.381432 0.037 Uiso 1 1 calc R U . . .
C19A C 0.57096(12) 0.64267(8) 0.52655(8) 0.0217(4) Uani 1 1 d . . . . .
H19A H 0.609179 0.671075 0.519734 0.026 Uiso 1 1 calc R U . . .
C19B C 0.23390(14) 0.44974(7) 0.35074(9) 0.0270(4) Uani 1 1 d . . . . .
H19B H 0.292190 0.439755 0.342934 0.032 Uiso 1 1 calc R U . . .
C20A C 0.48066(12) 0.64757(7) 0.51997(8) 0.0186(4) Uani 1 1 d . . . . .
C20B C 0.20355(12) 0.49982(7) 0.33970(8) 0.0212(4) Uani 1 1 d . . . . .
C21A C 0.05398(11) 0.81205(7) 0.47726(8) 0.0187(4) Uani 1 1 d . . . . .
C21B C 0.33610(12) 0.54096(7) 0.30152(8) 0.0214(4) Uani 1 1 d . . . . .
C22A C 0.06230(12) 0.83310(7) 0.42349(8) 0.0209(4) Uani 1 1 d . . . . .
C22B C 0.39955(13) 0.55885(7) 0.34046(9) 0.0252(4) Uani 1 1 d . . . . .
C23A C 0.05697(14) 0.79907(8) 0.37222(8) 0.0272(4) Uani 1 1 d . . . . .
H23A H 0.104721 0.773476 0.374076 0.041 Uiso 1 1 calc R U . . .
H23B H 0.062176 0.820677 0.338487 0.041 Uiso 1 1 calc R U . . .
H23C H 0.000515 0.780788 0.370557 0.041 Uiso 1 1 calc R U . . .
C23B C 0.37420(13) 0.58079(8) 0.39581(8) 0.0268(4) Uani 1 1 d . . . . .
H23D H 0.344795 0.614435 0.389774 0.040 Uiso 1 1 calc R U . . .
H23E H 0.426866 0.585759 0.419992 0.040 Uiso 1 1 calc R U . . .
H23F H 0.334302 0.556555 0.413950 0.040 Uiso 1 1 calc R U . . .
C24A C 0.07634(13) 0.88661(8) 0.41898(9) 0.0251(4) Uani 1 1 d . . . . .
H24A H 0.082516 0.901512 0.382749 0.030 Uiso 1 1 calc R U . . .
C24B C 0.48722(14) 0.55578(9) 0.32648(10) 0.0354(5) Uani 1 1 d . . . . .
H24B H 0.531130 0.568056 0.352536 0.042 Uiso 1 1 calc R U . . .
C25A C 0.08158(13) 0.91880(8) 0.46592(9) 0.0269(4) Uani 1 1 d . . . . .
C25B C 0.51195(15) 0.53538(10) 0.27576(11) 0.0438(6) Uani 1 1 d . . . . .
C26A C 0.09679(16) 0.97652(8) 0.45940(11) 0.0392(5) Uani 1 1 d . . . . .
H26A H 0.141224 0.982376 0.431297 0.059 Uiso 1 1 calc R U . . .
H26B H 0.117189 0.991258 0.495576 0.059 Uiso 1 1 calc R U . . .
H26C H 0.041853 0.993500 0.447086 0.059 Uiso 1 1 calc R U . . .
C26B C 0.60761(18) 0.53260(15) 0.26150(16) 0.0759(11) Uani 1 1 d . . . . .
H26D H 0.642663 0.552801 0.289115 0.114 Uiso 1 1 calc R U . . .
H26E H 0.615223 0.547057 0.223826 0.114 Uiso 1 1 calc R U . . .
H26F H 0.626971 0.496119 0.262318 0.114 Uiso 1 1 calc R U . . .
C27A C 0.07235(13) 0.89640(8) 0.51866(9) 0.0257(4) Uani 1 1 d . . . . .
H27A H 0.075992 0.918121 0.551042 0.031 Uiso 1 1 calc R U . . .
C27B C 0.44678(16) 0.51732(9) 0.23828(10) 0.0398(6) Uani 1 1 d . . . . .
H27B H 0.463438 0.503179 0.203296 0.048 Uiso 1 1 calc R U . . .
C28A C 0.05790(11) 0.84293(7) 0.52553(8) 0.0203(4) Uani 1 1 d . . . . .
C28B C 0.35783(14) 0.51917(8) 0.25009(9) 0.0282(4) Uani 1 1 d . . . . .
C29A C 0.04801(13) 0.81974(8) 0.58301(8) 0.0254(4) Uani 1 1 d . . . . .
H29A H -0.009036 0.802327 0.584629 0.038 Uiso 1 1 calc R U . . .
H29B H 0.051727 0.847494 0.611358 0.038 Uiso 1 1 calc R U . . .
H29C H 0.094881 0.794265 0.590529 0.038 Uiso 1 1 calc R U . . .
C29B C 0.28883(15) 0.49842(8) 0.20932(9) 0.0331(5) Uani 1 1 d . . . . .
H29D H 0.255291 0.470958 0.227557 0.050 Uiso 1 1 calc R U . . .
H29E H 0.316956 0.483974 0.176315 0.050 Uiso 1 1 calc R U . . .
H29F H 0.249249 0.526799 0.197498 0.050 Uiso 1 1 calc R U . . .
C30A C 0.46590(11) 0.74009(7) 0.49031(8) 0.0181(4) Uani 1 1 d . . . . .
C30B C 0.25674(11) 0.77657(7) 0.21312(8) 0.0184(4) Uani 1 1 d . . . . .
C31A C 0.49206(11) 0.77227(7) 0.53551(8) 0.0200(4) Uani 1 1 d . . . . .
C31B C 0.27795(12) 0.76584(7) 0.15776(8) 0.0191(4) Uani 1 1 d . . . . .
C32A C 0.47703(12) 0.75691(8) 0.59530(8) 0.0220(4) Uani 1 1 d . . . . .
H32A H 0.413899 0.754173 0.601004 0.033 Uiso 1 1 calc R U . . .
H32B H 0.502418 0.783395 0.620763 0.033 Uiso 1 1 calc R U . . .
H32C H 0.504961 0.723123 0.603201 0.033 Uiso 1 1 calc R U . . .
C32B C 0.21121(12) 0.74421(8) 0.11591(8) 0.0225(4) Uani 1 1 d . . . . .
H32D H 0.181579 0.714271 0.132492 0.034 Uiso 1 1 calc R U . . .
H32E H 0.240641 0.733007 0.081972 0.034 Uiso 1 1 calc R U . . .
H32F H 0.167939 0.771245 0.106005 0.034 Uiso 1 1 calc R U . . .
C33A C 0.53113(12) 0.81967(8) 0.52280(8) 0.0230(4) Uani 1 1 d . . . . .
H33A H 0.549329 0.842198 0.552722 0.028 Uiso 1 1 calc R U . . .
C33B C 0.36334(12) 0.77594(7) 0.14220(8) 0.0222(4) Uani 1 1 d . . . . .
H33B H 0.379190 0.768847 0.104679 0.027 Uiso 1 1 calc R U . . .
C34A C 0.54442(12) 0.83517(8) 0.46764(8) 0.0242(4) Uani 1 1 d . . . . .
C34B C 0.42609(12) 0.79611(7) 0.17996(9) 0.0248(4) Uani 1 1 d . . . . .
C35A C 0.58792(15) 0.88659(9) 0.45531(10) 0.0350(5) Uani 1 1 d . . . . .
H35A H 0.558272 0.914665 0.475189 0.053 Uiso 1 1 calc R U . . .
H35B H 0.584083 0.893311 0.414719 0.053 Uiso 1 1 calc R U . . .
H35C H 0.649679 0.885199 0.468001 0.053 Uiso 1 1 calc R U . . .
C35B C 0.51851(13) 0.80590(9) 0.16189(10) 0.0325(5) Uani 1 1 d . . . . .
H35D H 0.556078 0.776614 0.173795 0.049 Uiso 1 1 calc R U . . .
H35E H 0.540764 0.838175 0.179303 0.049 Uiso 1 1 calc R U . . .
H35F H 0.518688 0.809281 0.120834 0.049 Uiso 1 1 calc R U . . .
C36A C 0.51730(12) 0.80180(8) 0.42401(8) 0.0231(4) Uani 1 1 d . . . . .
H36A H 0.525864 0.812042 0.386197 0.028 Uiso 1 1 calc R U . . .
C36B C 0.40160(12) 0.80732(7) 0.23435(9) 0.0247(4) Uani 1 1 d . . . . .
H36B H 0.443859 0.821798 0.260169 0.030 Uiso 1 1 calc R U . . .
C37A C 0.47806(11) 0.75392(7) 0.43448(8) 0.0200(4) Uani 1 1 d . . . . .
C37B C 0.31703(12) 0.79802(7) 0.25231(8) 0.0213(4) Uani 1 1 d . . . . .
C38A C 0.44969(13) 0.71847(8) 0.38660(8) 0.0251(4) Uani 1 1 d . . . . .
H38A H 0.484375 0.686285 0.388403 0.038 Uiso 1 1 calc R U . . .
H38B H 0.458834 0.736134 0.350717 0.038 Uiso 1 1 calc R U . . .
H38C H 0.387401 0.709963 0.389564 0.038 Uiso 1 1 calc R U . . .
C38B C 0.29118(14) 0.81063(8) 0.31114(9) 0.0286(4) Uani 1 1 d . . . . .
H38D H 0.244431 0.836882 0.309857 0.043 Uiso 1 1 calc R U . . .
H38E H 0.342109 0.824348 0.332626 0.043 Uiso 1 1 calc R U . . .
H38F H 0.270138 0.778911 0.329333 0.043 Uiso 1 1 calc R U . . .
C39A C 0.24591(11) 0.74653(7) 0.55602(8) 0.0195(4) Uani 1 1 d . . . . .
C39B C 0.20227(12) 0.63310(7) 0.21126(8) 0.0178(4) Uani 1 1 d . . . . .
C40A C 0.24469(12) 0.73404(8) 0.61358(8) 0.0220(4) Uani 1 1 d . . . . .
C40B C 0.14635(12) 0.61325(7) 0.16779(8) 0.0189(4) Uani 1 1 d . . . . .
C41A C 0.23133(13) 0.67846(8) 0.63244(8) 0.0257(4) Uani 1 1 d . . . . .
H41A H 0.178696 0.664115 0.613360 0.039 Uiso 1 1 calc R U . . .
H41B H 0.224194 0.677722 0.673239 0.039 Uiso 1 1 calc R U . . .
H41C H 0.282419 0.657446 0.622984 0.039 Uiso 1 1 calc R U . . .
C41B C 0.04987(12) 0.60583(7) 0.17643(8) 0.0224(4) Uani 1 1 d . . . . .
H41D H 0.041796 0.583182 0.209060 0.034 Uiso 1 1 calc R U . . .
H41E H 0.022471 0.589685 0.142838 0.034 Uiso 1 1 calc R U . . .
H41F H 0.022541 0.639805 0.183017 0.034 Uiso 1 1 calc R U . . .
C42A C 0.25977(12) 0.77356(8) 0.65352(8) 0.0261(4) Uani 1 1 d . . . . .
H42A H 0.258220 0.764870 0.692316 0.031 Uiso 1 1 calc R U . . .
C42B C 0.18128(12) 0.60142(7) 0.11575(8) 0.0212(4) Uani 1 1 d . . . . .
H42B H 0.143515 0.587345 0.086975 0.025 Uiso 1 1 calc R U . . .
C43A C 0.27689(13) 0.82491(8) 0.63872(8) 0.0269(4) Uani 1 1 d . . . . .
C43B C 0.26919(13) 0.60944(7) 0.10432(8) 0.0225(4) Uani 1 1 d . . . . .
C44A C 0.29179(15) 0.86693(10) 0.68298(9) 0.0378(5) Uani 1 1 d . . . . .
H44A H 0.244641 0.865637 0.709897 0.057 Uiso 1 1 calc R U . . .
H44B H 0.292082 0.901256 0.664791 0.057 Uiso 1 1 calc R U . . .
H44C H 0.348278 0.861050 0.702860 0.057 Uiso 1 1 calc R U . . .
C44B C 0.30291(14) 0.60126(8) 0.04589(9) 0.0296(5) Uani 1 1 d . . . . .
H44D H 0.273973 0.570807 0.028568 0.044 Uiso 1 1 calc R U . . .
H44E H 0.366399 0.595410 0.048356 0.044 Uiso 1 1 calc R U . . .
H44F H 0.290201 0.632269 0.022880 0.044 Uiso 1 1 calc R U . . .
C45A C 0.28113(12) 0.83646(8) 0.58188(8) 0.0244(4) Uani 1 1 d . . . . .
H45A H 0.293987 0.871085 0.570475 0.029 Uiso 1 1 calc R U . . .
C45B C 0.32399(12) 0.62826(7) 0.14768(8) 0.0219(4) Uani 1 1 d . . . . .
H45B H 0.384561 0.633319 0.141464 0.026 Uiso 1 1 calc R U . . .
C46A C 0.26677(11) 0.79797(7) 0.54146(8) 0.0200(4) Uani 1 1 d . . . . .
C46B C 0.29108(12) 0.63974(7) 0.19989(8) 0.0192(4) Uani 1 1 d . . . . .
C47A C 0.27498(13) 0.81095(8) 0.47965(8) 0.0203(4) Uani 1 1 d . . . . .
C47B C 0.35193(13) 0.66124(8) 0.24587(9) 0.0217(4) Uani 1 1 d . . . . .
C48 C 0.59864(18) 0.69796(12) 0.27151(12) 0.0545(7) Uani 1 1 d . . . . .
H48A H 0.625398 0.698614 0.234637 0.082 Uiso 1 1 calc R U . . .
H48B H 0.543056 0.717142 0.269432 0.082 Uiso 1 1 calc R U . . .
H48C H 0.587713 0.661718 0.282432 0.082 Uiso 1 1 calc R U . . .
C49 C 0.66092(15) 0.72367(11) 0.31539(11) 0.0464(6) Uani 1 1 d . . . . .
H49A H 0.635486 0.719994 0.352924 0.056 Uiso 1 1 calc R U . . .
H49B H 0.717322 0.704527 0.316273 0.056 Uiso 1 1 calc R U . . .
C50 C 0.67911(15) 0.78093(10) 0.30498(10) 0.0399(6) Uani 1 1 d . . . . .
H50A H 0.622797 0.800159 0.304297 0.048 Uiso 1 1 calc R U . . .
H50B H 0.704423 0.784680 0.267423 0.048 Uiso 1 1 calc R U . . .
C51 C 0.74100(15) 0.80590(10) 0.34848(10) 0.0390(6) Uani 1 1 d . . . . .
H51A H 0.714028 0.803801 0.385678 0.047 Uiso 1 1 calc R U . . .
H51B H 0.795937 0.785332 0.350698 0.047 Uiso 1 1 calc R U . . .
C52 C 0.76393(16) 0.86243(10) 0.33706(10) 0.0425(6) Uani 1 1 d . . . . .
H52A H 0.788703 0.864894 0.299218 0.051 Uiso 1 1 calc R U . . .
H52B H 0.709429 0.883414 0.336623 0.051 Uiso 1 1 calc R U . . .
C53 C 0.82877(17) 0.88576(11) 0.37967(11) 0.0491(6) Uani 1 1 d . . . . .
H53A H 0.882578 0.864142 0.380849 0.059 Uiso 1 1 calc R U . . .
H53B H 0.803254 0.884090 0.417346 0.059 Uiso 1 1 calc R U . . .
C54 C 0.8541(3) 0.94200(14) 0.36777(16) 0.0828(11) Uani 1 1 d . . . . .
H54A H 0.878897 0.944260 0.330392 0.124 Uiso 1 1 calc R U . . .
H54B H 0.897674 0.953764 0.396241 0.124 Uiso 1 1 calc R U . . .
H54C H 0.801889 0.964233 0.369009 0.124 Uiso 1 1 calc R U . . .
H47A H 0.3346(14) 0.8180(8) 0.4717(9) 0.023(5) Uiso 1 1 d . . . . .
H47B H 0.2389(14) 0.8407(9) 0.4685(9) 0.025(5) Uiso 1 1 d . . . . .
H47C H 0.2576(15) 0.7809(10) 0.4536(10) 0.039(6) Uiso 1 1 d . . . . .
H47D H 0.3807(14) 0.6942(9) 0.2348(9) 0.026(5) Uiso 1 1 d . . . . .
H47E H 0.3221(16) 0.6701(10) 0.2808(11) 0.043(7) Uiso 1 1 d . . . . .
H47F H 0.4000(16) 0.6380(10) 0.2559(10) 0.042(7) 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
Fe1A N5 1.8665(16) . ?
Fe1A C1A 1.9535(18) . ?
Fe1A C8A 1.8704(19) . ?
Fe1A C14A 1.9398(18) . ?
Fe1A C39A 1.9675(19) . ?
Fe1A H47C 2.04(2) . ?
Fe1B N6 1.8586(16) . ?
Fe1B C1B 1.9435(18) . ?
Fe1B C8B 1.8724(18) . ?
Fe1B C14B 1.9439(18) . ?
Fe1B C39B 1.9621(18) . ?
Fe1B H47E 2.05(3) . ?
N1A C1A 1.371(2) . ?
N1A C2A 1.400(2) . ?
N1A C21A 1.441(2) . ?
N1B C1B 1.368(2) . ?
N1B C2B 1.401(2) . ?
N1B C30B 1.440(2) . ?
N2A C1A 1.389(2) . ?
N2A C7A 1.392(2) . ?
N2A C9A 1.423(2) . ?
N2B C1B 1.392(2) . ?
N2B C7B 1.392(2) . ?
N2B C9B 1.420(2) . ?
N3A C13A 1.421(2) . ?
N3A C14A 1.395(2) . ?
N3A C15A 1.393(2) . ?
N3B C13B 1.420(2) . ?
N3B C14B 1.389(2) . ?
N3B C15B 1.396(2) . ?
N4A C14A 1.365(2) . ?
N4A C20A 1.397(2) . ?
N4A C30A 1.438(2) . ?
N4B C14B 1.368(2) . ?
N4B C20B 1.394(2) . ?
N4B C21B 1.439(2) . ?
N5 N6 1.135(2) . ?
C2A C3A 1.386(3) . ?
C2A C7A 1.395(3) . ?
C2B C3B 1.382(3) . ?
C2B C7B 1.395(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.388(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.391(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.393(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.391(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.390(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.389(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.388(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.390(3) . ?
C8A C9A 1.392(3) . ?
C8A C13A 1.392(3) . ?
C8B C9B 1.388(3) . ?
C8B C13B 1.391(3) . ?
C9A C10A 1.388(3) . ?
C9B C10B 1.387(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.397(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.395(3) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.397(3) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.394(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.387(3) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.387(3) . ?
C15A C16A 1.392(3) . ?
C15A C20A 1.397(3) . ?
C15B C16B 1.388(3) . ?
C15B C20B 1.394(3) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.391(3) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.391(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.388(3) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.392(3) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.390(3) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.382(3) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.387(3) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.386(3) . ?
C21A C22A 1.397(3) . ?
C21A C28A 1.393(3) . ?
C21B C22B 1.394(3) . ?
C21B C28B 1.395(3) . ?
C22A C23A 1.499(3) . ?
C22A C24A 1.392(3) . ?
C22B C23B 1.494(3) . ?
C22B C24B 1.392(3) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.388(3) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.379(3) . ?
C25A C26A 1.506(3) . ?
C25A C27A 1.390(3) . ?
C25B C26B 1.512(3) . ?
C25B C27B 1.391(3) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27A H27A 0.9500 . ?
C27A C28A 1.398(3) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.396(3) . ?
C28A C29A 1.503(3) . ?
C28B C29B 1.503(3) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30A C31A 1.401(3) . ?
C30A C37A 1.393(3) . ?
C30B C31B 1.394(3) . ?
C30B C37B 1.399(3) . ?
C31A C32A 1.500(3) . ?
C31A C33A 1.391(3) . ?
C31B C32B 1.505(3) . ?
C31B C33B 1.391(3) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33A H33A 0.9500 . ?
C33A C34A 1.392(3) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.389(3) . ?
C34A C35A 1.508(3) . ?
C34A C36A 1.396(3) . ?
C34B C35B 1.510(3) . ?
C34B C36B 1.389(3) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36A H36A 0.9500 . ?
C36A C37A 1.391(3) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.394(3) . ?
C37A C38A 1.508(3) . ?
C37B C38B 1.502(3) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39A C40A 1.406(3) . ?
C39A C46A 1.402(3) . ?
C39B C40B 1.412(3) . ?
C39B C46B 1.401(3) . ?
C40A C41A 1.509(3) . ?
C40A C42A 1.402(3) . ?
C40B C41B 1.506(3) . ?
C40B C42B 1.397(3) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.389(3) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.393(3) . ?
C43A C44A 1.517(3) . ?
C43A C45A 1.387(3) . ?
C43B C44B 1.513(3) . ?
C43B C45B 1.391(3) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.389(3) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.387(3) . ?
C46A C47A 1.516(3) . ?
C46B C47B 1.513(3) . ?
C47A H47A 0.95(2) . ?
C47A H47B 0.97(2) . ?
C47A H47C 1.02(2) . ?
C47B H47D 0.99(2) . ?
C47B H47E 0.99(3) . ?
C47B H47F 0.97(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.535(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.515(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.517(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.516(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.514(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.521(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1A C1A 90.89(7) . . ?
N5 Fe1A C8A 90.82(7) . . ?
N5 Fe1A C14A 97.06(7) . . ?
N5 Fe1A C39A 162.49(7) . . ?
N5 Fe1A H47C 81.5(7) . . ?
C1A Fe1A C39A 91.64(7) . . ?
C1A Fe1A H47C 97.2(7) . . ?
C8A Fe1A C1A 79.89(8) . . ?
C8A Fe1A C14A 79.97(8) . . ?
C8A Fe1A C39A 106.68(8) . . ?
C8A Fe1A H47C 171.7(7) . . ?
C14A Fe1A C1A 158.43(8) . . ?
C14A Fe1A C39A 86.79(7) . . ?
C14A Fe1A H47C 103.8(7) . . ?
C39A Fe1A H47C 81.0(7) . . ?
N6 Fe1B C1B 96.67(7) . . ?
N6 Fe1B C8B 89.87(7) . . ?
N6 Fe1B C14B 91.70(7) . . ?
N6 Fe1B C39B 164.43(7) . . ?
N6 Fe1B H47E 83.9(7) . . ?
C1B Fe1B C14B 158.28(7) . . ?
C1B Fe1B C39B 88.11(7) . . ?
C1B Fe1B H47E 100.6(7) . . ?
C8B Fe1B C1B 79.89(7) . . ?
C8B Fe1B C14B 80.13(8) . . ?
C8B Fe1B C39B 105.59(8) . . ?
C8B Fe1B H47E 173.8(7) . . ?
C14B Fe1B C39B 89.13(7) . . ?
C14B Fe1B H47E 100.2(7) . . ?
C39B Fe1B H47E 80.7(7) . . ?
C1A N1A C2A 111.37(15) . . ?
C1A N1A C21A 125.94(15) . . ?
C2A N1A C21A 122.67(15) . . ?
C1B N1B C2B 111.43(15) . . ?
C1B N1B C30B 125.41(15) . . ?
C2B N1B C30B 123.15(15) . . ?
C1A N2A C7A 112.26(15) . . ?
C1A N2A C9A 114.67(14) . . ?
C7A N2A C9A 132.92(16) . . ?
C1B N2B C7B 111.96(14) . . ?
C1B N2B C9B 114.21(14) . . ?
C7B N2B C9B 133.82(15) . . ?
C14A N3A C13A 114.28(15) . . ?
C15A N3A C13A 133.65(16) . . ?
C15A N3A C14A 112.07(15) . . ?
C14B N3B C13B 114.59(15) . . ?
C14B N3B C15B 111.83(15) . . ?
C15B N3B C13B 133.16(16) . . ?
C14A N4A C20A 111.75(15) . . ?
C14A N4A C30A 126.10(15) . . ?
C20A N4A C30A 122.15(15) . . ?
C14B N4B C20B 111.30(15) . . ?
C14B N4B C21B 126.48(15) . . ?
C20B N4B C21B 122.16(15) . . ?
N6 N5 Fe1A 175.85(14) . . ?
N5 N6 Fe1B 174.45(14) . . ?
N1A C1A Fe1A 141.37(14) . . ?
N1A C1A N2A 103.94(15) . . ?
N2A C1A Fe1A 114.64(12) . . ?
N1B C1B Fe1B 140.40(13) . . ?
N1B C1B N2B 104.10(14) . . ?
N2B C1B Fe1B 115.46(12) . . ?
C3A C2A N1A 130.76(18) . . ?
C3A C2A C7A 122.20(17) . . ?
C7A C2A N1A 107.02(15) . . ?
C3B C2B N1B 130.50(17) . . ?
C3B C2B C7B 122.57(17) . . ?
C7B C2B N1B 106.92(15) . . ?
C2A C3A H3A 121.5 . . ?
C2A C3A C4A 116.92(18) . . ?
C4A C3A H3A 121.5 . . ?
C2B C3B H3B 121.5 . . ?
C2B C3B C4B 117.07(18) . . ?
C4B C3B H3B 121.5 . . ?
C3A C4A H4A 119.4 . . ?
C3A C4A C5A 121.16(18) . . ?
C5A C4A H4A 119.4 . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B C3B 120.63(18) . . ?
C5B C4B H4B 119.7 . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A C4A 121.79(18) . . ?
C6A C5A H5A 119.1 . . ?
C4B C5B H5B 118.9 . . ?
C6B C5B C4B 122.23(18) . . ?
C6B C5B H5B 118.9 . . ?
C5A C6A H6A 121.4 . . ?
C7A C6A C5A 117.19(19) . . ?
C7A C6A H6A 121.4 . . ?
C5B C6B H6B 121.4 . . ?
C5B C6B C7B 117.20(17) . . ?
C7B C6B H6B 121.4 . . ?
N2A C7A C2A 105.37(16) . . ?
C6A C7A N2A 133.87(18) . . ?
C6A C7A C2A 120.74(17) . . ?
N2B C7B C2B 105.57(15) . . ?
C6B C7B N2B 134.10(17) . . ?
C6B C7B C2B 120.30(17) . . ?
C9A C8A Fe1A 120.74(14) . . ?
C13A C8A Fe1A 121.14(14) . . ?
C13A C8A C9A 118.00(17) . . ?
C9B C8B Fe1B 120.97(13) . . ?
C9B C8B C13B 118.60(17) . . ?
C13B C8B Fe1B 120.35(13) . . ?
C8A C9A N2A 108.95(16) . . ?
C10A C9A N2A 128.96(17) . . ?
C10A C9A C8A 122.07(17) . . ?
C8B C9B N2B 109.27(15) . . ?
C10B C9B N2B 129.08(17) . . ?
C10B C9B C8B 121.65(17) . . ?
C9A C10A H10A 121.1 . . ?
C9A C10A C11A 117.83(18) . . ?
C11A C10A H10A 121.1 . . ?
C9B C10B H10B 120.9 . . ?
C9B C10B C11B 118.12(17) . . ?
C11B C10B H10B 120.9 . . ?
C10A C11A H11A 119.0 . . ?
C10A C11A C12A 122.08(19) . . ?
C12A C11A H11A 119.0 . . ?
C10B C11B H11B 119.1 . . ?
C12B C11B C10B 121.89(18) . . ?
C12B C11B H11B 119.1 . . ?
C11A C12A H12A 121.1 . . ?
C13A C12A C11A 117.70(18) . . ?
C13A C12A H12A 121.1 . . ?
C11B C12B H12B 121.0 . . ?
C13B C12B C11B 117.99(17) . . ?
C13B C12B H12B 121.0 . . ?
C8A C13A N3A 108.91(16) . . ?
C12A C13A N3A 128.81(17) . . ?
C12A C13A C8A 122.28(17) . . ?
C8B C13B N3B 109.25(16) . . ?
C12B C13B N3B 129.00(17) . . ?
C12B C13B C8B 121.72(17) . . ?
N3A C14A Fe1A 115.44(12) . . ?
N4A C14A Fe1A 140.60(14) . . ?
N4A C14A N3A 103.88(15) . . ?
N3B C14B Fe1B 114.90(12) . . ?
N4B C14B Fe1B 140.79(14) . . ?
N4B C14B N3B 104.28(15) . . ?
N3A C15A C20A 105.30(15) . . ?
C16A C15A N3A 133.85(18) . . ?
C16A C15A C20A 120.82(17) . . ?
C16B C15B N3B 134.19(18) . . ?
C16B C15B C20B 120.51(17) . . ?
C20B C15B N3B 105.30(16) . . ?
C15A C16A H16A 121.6 . . ?
C17A C16A C15A 116.87(18) . . ?
C17A C16A H16A 121.6 . . ?
C15B C16B H16B 121.4 . . ?
C15B C16B C17B 117.19(19) . . ?
C17B C16B H16B 121.4 . . ?
C16A C17A H17A 119.0 . . ?
C18A C17A C16A 122.03(18) . . ?
C18A C17A H17A 119.0 . . ?
C16B C17B H17B 119.0 . . ?
C16B C17B C18B 121.91(19) . . ?
C18B C17B H17B 119.0 . . ?
C17A C18A H18A 119.3 . . ?
C17A C18A C19A 121.39(17) . . ?
C19A C18A H18A 119.3 . . ?
C17B C18B H18B 119.5 . . ?
C19B C18B C17B 120.96(19) . . ?
C19B C18B H18B 119.5 . . ?
C18A C19A H19A 121.6 . . ?
C20A C19A C18A 116.72(18) . . ?
C20A C19A H19A 121.6 . . ?
C18B C19B H19B 121.4 . . ?
C18B C19B C20B 117.16(19) . . ?
C20B C19B H19B 121.4 . . ?
N4A C20A C15A 107.00(15) . . ?
C19A C20A N4A 130.81(17) . . ?
C19A C20A C15A 122.17(17) . . ?
C15B C20B N4B 107.30(16) . . ?
C19B C20B N4B 130.43(18) . . ?
C19B C20B C15B 122.27(18) . . ?
C22A C21A N1A 118.32(16) . . ?
C28A C21A N1A 119.53(16) . . ?
C28A C21A C22A 122.12(17) . . ?
C22B C21B N4B 118.07(17) . . ?
C22B C21B C28B 122.22(18) . . ?
C28B C21B N4B 119.62(17) . . ?
C21A C22A C23A 121.04(17) . . ?
C24A C22A C21A 118.00(18) . . ?
C24A C22A C23A 120.96(18) . . ?
C21B C22B C23B 120.90(18) . . ?
C24B C22B C21B 118.29(19) . . ?
C24B C22B C23B 120.81(19) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22A C24A H24A 119.1 . . ?
C25A C24A C22A 121.87(19) . . ?
C25A C24A H24A 119.1 . . ?
C22B C24B H24B 119.2 . . ?
C25B C24B C22B 121.7(2) . . ?
C25B C24B H24B 119.2 . . ?
C24A C25A C26A 120.37(19) . . ?
C24A C25A C27A 118.37(18) . . ?
C27A C25A C26A 121.26(19) . . ?
C24B C25B C26B 120.7(2) . . ?
C24B C25B C27B 118.4(2) . . ?
C27B C25B C26B 121.0(2) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25A C27A H27A 119.0 . . ?
C25A C27A C28A 122.08(18) . . ?
C28A C27A H27A 119.0 . . ?
C25B C27B H27B 118.7 . . ?
C25B C27B C28B 122.6(2) . . ?
C28B C27B H27B 118.7 . . ?
C21A C28A C27A 117.55(18) . . ?
C21A C28A C29A 121.44(17) . . ?
C27A C28A C29A 121.00(17) . . ?
C21B C28B C27B 116.9(2) . . ?
C21B C28B C29B 121.62(19) . . ?
C27B C28B C29B 121.49(19) . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C31A C30A N4A 118.20(16) . . ?
C37A C30A N4A 119.23(16) . . ?
C37A C30A C31A 122.51(17) . . ?
C31B C30B N1B 118.33(16) . . ?
C31B C30B C37B 122.51(17) . . ?
C37B C30B N1B 119.14(17) . . ?
C30A C31A C32A 121.56(17) . . ?
C33A C31A C30A 117.37(17) . . ?
C33A C31A C32A 121.06(17) . . ?
C30B C31B C32B 121.54(16) . . ?
C33B C31B C30B 117.72(17) . . ?
C33B C31B C32B 120.74(17) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31A C33A H33A 118.9 . . ?
C31A C33A C34A 122.12(18) . . ?
C34A C33A H33A 118.9 . . ?
C31B C33B H33B 119.1 . . ?
C34B C33B C31B 121.88(18) . . ?
C34B C33B H33B 119.1 . . ?
C33A C34A C35A 120.80(18) . . ?
C33A C34A C36A 118.44(18) . . ?
C36A C34A C35A 120.76(18) . . ?
C33B C34B C35B 120.50(19) . . ?
C36B C34B C33B 118.48(18) . . ?
C36B C34B C35B 121.01(19) . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34A C36A H36A 119.2 . . ?
C37A C36A C34A 121.69(18) . . ?
C37A C36A H36A 119.2 . . ?
C34B C36B H36B 118.9 . . ?
C34B C36B C37B 122.15(18) . . ?
C37B C36B H36B 118.9 . . ?
C30A C37A C38A 121.47(17) . . ?
C36A C37A C30A 117.86(17) . . ?
C36A C37A C38A 120.66(17) . . ?
C30B C37B C38B 121.13(17) . . ?
C36B C37B C30B 117.22(18) . . ?
C36B C37B C38B 121.65(17) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C40A C39A Fe1A 136.58(15) . . ?
C46A C39A Fe1A 105.68(13) . . ?
C46A C39A C40A 117.72(17) . . ?
C40B C39B Fe1B 136.76(14) . . ?
C46B C39B Fe1B 105.44(13) . . ?
C46B C39B C40B 117.78(17) . . ?
C39A C40A C41A 120.71(17) . . ?
C42A C40A C39A 119.18(18) . . ?
C42A C40A C41A 120.06(17) . . ?
C39B C40B C41B 120.96(16) . . ?
C42B C40B C39B 119.13(17) . . ?
C42B C40B C41B 119.90(16) . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40B C41B H41D 109.5 . . ?
C40B C41B H41E 109.5 . . ?
C40B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40A C42A H42A 118.6 . . ?
C43A C42A C40A 122.71(18) . . ?
C43A C42A H42A 118.6 . . ?
C40B C42B H42B 118.6 . . ?
C43B C42B C40B 122.71(17) . . ?
C43B C42B H42B 118.6 . . ?
C42A C43A C44A 121.41(19) . . ?
C45A C43A C42A 117.68(18) . . ?
C45A C43A C44A 120.9(2) . . ?
C42B C43B C44B 121.29(18) . . ?
C45B C43B C42B 117.69(17) . . ?
C45B C43B C44B 120.91(18) . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C43A C45A H45A 119.6 . . ?
C43A C45A C46A 120.73(19) . . ?
C46A C45A H45A 119.6 . . ?
C43B C45B H45B 119.7 . . ?
C46B C45B C43B 120.65(18) . . ?
C46B C45B H45B 119.7 . . ?
C39A C46A C47A 118.22(17) . . ?
C45A C46A C39A 121.88(18) . . ?
C45A C46A C47A 119.90(17) . . ?
C39B C46B C47B 118.53(17) . . ?
C45B C46B C39B 122.01(17) . . ?
C45B C46B C47B 119.45(17) . . ?
C46A C47A H47A 110.2(13) . . ?
C46A C47A H47B 111.7(13) . . ?
C46A C47A H47C 113.3(13) . . ?
H47A C47A H47B 109.4(17) . . ?
H47A C47A H47C 104.7(18) . . ?
H47B C47A H47C 107.2(18) . . ?
C46B C47B H47D 112.6(12) . . ?
C46B C47B H47E 113.7(14) . . ?
C46B C47B H47F 113.2(15) . . ?
H47D C47B H47E 104.4(18) . . ?
H47D C47B H47F 104.5(18) . . ?
H47E C47B H47F 108(2) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
C48 C49 H49A 108.6 . . ?
C48 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 C48 114.6(2) . . ?
C50 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
C49 C50 C51 114.2(2) . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C50 C51 H51A 108.5 . . ?
C50 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 C50 115.00(19) . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C51 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 C51 114.0(2) . . ?
C53 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
C52 C53 C54 114.4(2) . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

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
Fe1A C8A C9A N2A -7.7(2) . . . . ?
Fe1A C8A C9A C10A 174.04(16) . . . . ?
Fe1A C8A C13A N3A 4.9(2) . . . . ?
Fe1A C8A C13A C12A -174.74(16) . . . . ?
Fe1A C39A C40A C41A 3.8(3) . . . . ?
Fe1A C39A C40A C42A -178.86(15) . . . . ?
Fe1A C39A C46A C45A 177.93(14) . . . . ?
Fe1A C39A C46A C47A -3.05(19) . . . . ?
Fe1B C8B C9B N2B 5.2(2) . . . . ?
Fe1B C8B C9B C10B -174.48(14) . . . . ?
Fe1B C8B C13B N3B -7.5(2) . . . . ?
Fe1B C8B C13B C12B 174.47(14) . . . . ?
Fe1B C39B C40B C41B -0.9(3) . . . . ?
Fe1B C39B C40B C42B 177.80(14) . . . . ?
Fe1B C39B C46B C45B -177.59(15) . . . . ?
Fe1B C39B C46B C47B 1.0(2) . . . . ?
N1A C2A C3A C4A 178.30(18) . . . . ?
N1A C2A C7A N2A -0.51(19) . . . . ?
N1A C2A C7A C6A -179.02(17) . . . . ?
N1A C21A C22A C23A -1.3(3) . . . . ?
N1A C21A C22A C24A 179.17(16) . . . . ?
N1A C21A C28A C27A -179.32(16) . . . . ?
N1A C21A C28A C29A 1.3(3) . . . . ?
N1B C2B C3B C4B -178.02(18) . . . . ?
N1B C2B C7B N2B 0.67(19) . . . . ?
N1B C2B C7B C6B 178.71(16) . . . . ?
N1B C30B C31B C32B 0.6(3) . . . . ?
N1B C30B C31B C33B -179.56(16) . . . . ?
N1B C30B C37B C36B 179.57(16) . . . . ?
N1B C30B C37B C38B -0.7(3) . . . . ?
N2A C9A C10A C11A -176.6(2) . . . . ?
N2B C9B C10B C11B 179.49(18) . . . . ?
N3A C15A C16A C17A 177.26(19) . . . . ?
N3A C15A C20A N4A 1.05(19) . . . . ?
N3A C15A C20A C19A -177.40(17) . . . . ?
N3B C15B C16B C17B 179.7(2) . . . . ?
N3B C15B C20B N4B -0.1(2) . . . . ?
N3B C15B C20B C19B 179.40(17) . . . . ?
N4A C30A C31A C32A -3.9(3) . . . . ?
N4A C30A C31A C33A 177.35(16) . . . . ?
N4A C30A C37A C36A -177.45(16) . . . . ?
N4A C30A C37A C38A 2.7(3) . . . . ?
N4B C21B C22B C23B -1.9(3) . . . . ?
N4B C21B C22B C24B 178.19(18) . . . . ?
N4B C21B C28B C27B -178.39(18) . . . . ?
N4B C21B C28B C29B 1.4(3) . . . . ?
N5 Fe1A C8A C9A -81.20(16) . . . . ?
N5 Fe1A C8A C13A 94.84(16) . . . . ?
N6 Fe1B C8B C9B 93.34(15) . . . . ?
N6 Fe1B C8B C13B -83.40(15) . . . . ?
C1A Fe1A C8A C9A 9.55(15) . . . . ?
C1A Fe1A C8A C13A -174.41(17) . . . . ?
C1A N1A C2A C3A -176.58(19) . . . . ?
C1A N1A C2A C7A 1.7(2) . . . . ?
C1A N1A C21A C22A 87.5(2) . . . . ?
C1A N1A C21A C28A -94.3(2) . . . . ?
C1A N2A C7A C2A -0.8(2) . . . . ?
C1A N2A C7A C6A 177.4(2) . . . . ?
C1A N2A C9A C8A -0.5(2) . . . . ?
C1A N2A C9A C10A 177.6(2) . . . . ?
C1B Fe1B C8B C9B -3.46(15) . . . . ?
C1B Fe1B C8B C13B 179.79(16) . . . . ?
C1B N1B C2B C3B 177.90(19) . . . . ?
C1B N1B C2B C7B -0.9(2) . . . . ?
C1B N1B C30B C31B 98.7(2) . . . . ?
C1B N1B C30B C37B -82.4(2) . . . . ?
C1B N2B C7B C2B -0.2(2) . . . . ?
C1B N2B C7B C6B -177.87(19) . . . . ?
C1B N2B C9B C8B -4.2(2) . . . . ?
C1B N2B C9B C10B 175.43(18) . . . . ?
C2A N1A C1A Fe1A 174.92(16) . . . . ?
C2A N1A C1A N2A -2.11(19) . . . . ?
C2A N1A C21A C22A -90.5(2) . . . . ?
C2A N1A C21A C28A 87.7(2) . . . . ?
C2A C3A C4A C5A 0.1(3) . . . . ?
C2B N1B C1B Fe1B 178.27(16) . . . . ?
C2B N1B C1B N2B 0.77(19) . . . . ?
C2B N1B C30B C31B -80.4(2) . . . . ?
C2B N1B C30B C37B 98.5(2) . . . . ?
C2B C3B C4B C5B -0.4(3) . . . . ?
C3A C2A C7A N2A 177.94(17) . . . . ?
C3A C2A C7A C6A -0.6(3) . . . . ?
C3A C4A C5A C6A -0.2(3) . . . . ?
C3B C2B C7B N2B -178.27(17) . . . . ?
C3B C2B C7B C6B -0.2(3) . . . . ?
C3B C4B C5B C6B -0.3(3) . . . . ?
C4A C5A C6A C7A -0.1(3) . . . . ?
C4B C5B C6B C7B 0.7(3) . . . . ?
C5A C6A C7A N2A -177.51(19) . . . . ?
C5A C6A C7A C2A 0.5(3) . . . . ?
C5B C6B C7B N2B 176.91(19) . . . . ?
C5B C6B C7B C2B -0.5(3) . . . . ?
C7A N2A C1A Fe1A -176.17(12) . . . . ?
C7A N2A C1A N1A 1.8(2) . . . . ?
C7A N2A C9A C8A -175.58(18) . . . . ?
C7A N2A C9A C10A 2.5(3) . . . . ?
C7A C2A C3A C4A 0.3(3) . . . . ?
C7B N2B C1B Fe1B -178.57(12) . . . . ?
C7B N2B C1B N1B -0.33(19) . . . . ?
C7B N2B C9B C8B 176.33(18) . . . . ?
C7B N2B C9B C10B -4.0(3) . . . . ?
C7B C2B C3B C4B 0.6(3) . . . . ?
C8A C9A C10A C11A 1.2(3) . . . . ?
C8B C9B C10B C11B -0.9(3) . . . . ?
C9A N2A C1A Fe1A 7.7(2) . . . . ?
C9A N2A C1A N1A -174.35(15) . . . . ?
C9A N2A C7A C2A 174.41(18) . . . . ?
C9A N2A C7A C6A -7.4(4) . . . . ?
C9A C8A C13A N3A -179.00(16) . . . . ?
C9A C8A C13A C12A 1.4(3) . . . . ?
C9A C10A C11A C12A 0.4(3) . . . . ?
C9B N2B C1B Fe1B 1.87(19) . . . . ?
C9B N2B C1B N1B -179.89(14) . . . . ?
C9B N2B C7B C2B 179.23(18) . . . . ?
C9B N2B C7B C6B 1.6(3) . . . . ?
C9B C8B C13B N3B 175.72(15) . . . . ?
C9B C8B C13B C12B -2.4(3) . . . . ?
C9B C10B C11B C12B -0.6(3) . . . . ?
C10A C11A C12A C13A -1.1(3) . . . . ?
C10B C11B C12B C13B 0.6(3) . . . . ?
C11A C12A C13A N3A -179.35(19) . . . . ?
C11A C12A C13A C8A 0.2(3) . . . . ?
C11B C12B C13B N3B -176.72(18) . . . . ?
C11B C12B C13B C8B 0.9(3) . . . . ?
C13A N3A C14A Fe1A 4.2(2) . . . . ?
C13A N3A C14A N4A -178.34(15) . . . . ?
C13A N3A C15A C16A -0.5(4) . . . . ?
C13A N3A C15A C20A 177.59(19) . . . . ?
C13A C8A C9A N2A 176.13(16) . . . . ?
C13A C8A C9A C10A -2.1(3) . . . . ?
C13B N3B C14B Fe1B 5.33(19) . . . . ?
C13B N3B C14B N4B -173.13(14) . . . . ?
C13B N3B C15B C16B -8.2(4) . . . . ?
C13B N3B C15B C20B 171.75(18) . . . . ?
C13B C8B C9B N2B -177.98(15) . . . . ?
C13B C8B C9B C10B 2.3(3) . . . . ?
C14A Fe1A C8A C9A -178.22(17) . . . . ?
C14A Fe1A C8A C13A -2.18(15) . . . . ?
C14A N3A C13A C8A -5.5(2) . . . . ?
C14A N3A C13A C12A 174.0(2) . . . . ?
C14A N3A C15A C16A -179.1(2) . . . . ?
C14A N3A C15A C20A -1.0(2) . . . . ?
C14A N4A C20A C15A -0.8(2) . . . . ?
C14A N4A C20A C19A 177.50(19) . . . . ?
C14A N4A C30A C31A 102.1(2) . . . . ?
C14A N4A C30A C37A -80.8(2) . . . . ?
C14B Fe1B C8B C9B -174.91(16) . . . . ?
C14B Fe1B C8B C13B 8.34(15) . . . . ?
C14B N3B C13B C8B 1.0(2) . . . . ?
C14B N3B C13B C12B 178.85(18) . . . . ?
C14B N3B C15B C16B 179.8(2) . . . . ?
C14B N3B C15B C20B -0.2(2) . . . . ?
C14B N4B C20B C15B 0.4(2) . . . . ?
C14B N4B C20B C19B -179.05(19) . . . . ?
C14B N4B C21B C22B 81.5(2) . . . . ?
C14B N4B C21B C28B -101.8(2) . . . . ?
C15A N3A C13A C8A 175.91(18) . . . . ?
C15A N3A C13A C12A -4.5(3) . . . . ?
C15A N3A C14A Fe1A -176.88(12) . . . . ?
C15A N3A C14A N4A 0.56(19) . . . . ?
C15A C16A C17A C18A -0.1(3) . . . . ?
C15B N3B C13B C8B -170.86(18) . . . . ?
C15B N3B C13B C12B 7.0(3) . . . . ?
C15B N3B C14B Fe1B 178.91(12) . . . . ?
C15B N3B C14B N4B 0.45(19) . . . . ?
C15B C16B C17B C18B 0.8(3) . . . . ?
C16A C15A C20A N4A 179.45(17) . . . . ?
C16A C15A C20A C19A 1.0(3) . . . . ?
C16A C17A C18A C19A 0.5(3) . . . . ?
C16B C15B C20B N4B 179.90(17) . . . . ?
C16B C15B C20B C19B -0.6(3) . . . . ?
C16B C17B C18B C19B -0.4(3) . . . . ?
C17A C18A C19A C20A -0.1(3) . . . . ?
C17B C18B C19B C20B -0.5(3) . . . . ?
C18A C19A C20A N4A -178.65(18) . . . . ?
C18A C19A C20A C15A -0.6(3) . . . . ?
C18B C19B C20B N4B -179.64(19) . . . . ?
C18B C19B C20B C15B 1.0(3) . . . . ?
C20A N4A C14A Fe1A 176.50(16) . . . . ?
C20A N4A C14A N3A 0.14(19) . . . . ?
C20A N4A C30A C31A -77.4(2) . . . . ?
C20A N4A C30A C37A 99.8(2) . . . . ?
C20A C15A C16A C17A -0.6(3) . . . . ?
C20B N4B C14B Fe1B -178.28(16) . . . . ?
C20B N4B C14B N3B -0.49(19) . . . . ?
C20B N4B C21B C22B -95.3(2) . . . . ?
C20B N4B C21B C28B 81.4(2) . . . . ?
C20B C15B C16B C17B -0.3(3) . . . . ?
C21A N1A C1A Fe1A -3.3(3) . . . . ?
C21A N1A C1A N2A 179.70(16) . . . . ?
C21A N1A C2A C3A 1.7(3) . . . . ?
C21A N1A C2A C7A 179.96(16) . . . . ?
C21A C22A C24A C25A -0.4(3) . . . . ?
C21B N4B C14B Fe1B 4.6(3) . . . . ?
C21B N4B C14B N3B -177.60(16) . . . . ?
C21B N4B C20B C15B 177.61(16) . . . . ?
C21B N4B C20B C19B -1.8(3) . . . . ?
C21B C22B C24B C25B -0.4(3) . . . . ?
C22A C21A C28A C27A -1.2(3) . . . . ?
C22A C21A C28A C29A 179.43(17) . . . . ?
C22A C24A C25A C26A -179.97(19) . . . . ?
C22A C24A C25A C27A 0.0(3) . . . . ?
C22B C21B C28B C27B -1.8(3) . . . . ?
C22B C21B C28B C29B 177.94(19) . . . . ?
C22B C24B C25B C26B 179.9(3) . . . . ?
C22B C24B C25B C27B -0.4(4) . . . . ?
C23A C22A C24A C25A -179.93(18) . . . . ?
C23B C22B C24B C25B 179.6(2) . . . . ?
C24A C25A C27A C28A -0.2(3) . . . . ?
C24B C25B C27B C28B 0.1(4) . . . . ?
C25A C27A C28A C21A 0.8(3) . . . . ?
C25A C27A C28A C29A -179.89(18) . . . . ?
C25B C27B C28B C21B 1.0(3) . . . . ?
C25B C27B C28B C29B -178.8(2) . . . . ?
C26A C25A C27A C28A 179.77(19) . . . . ?
C26B C25B C27B C28B 179.9(3) . . . . ?
C28A C21A C22A C23A -179.40(17) . . . . ?
C28A C21A C22A C24A 1.1(3) . . . . ?
C28B C21B C22B C23B -178.46(18) . . . . ?
C28B C21B C22B C24B 1.6(3) . . . . ?
C30A N4A C14A Fe1A -3.0(3) . . . . ?
C30A N4A C14A N3A -179.34(16) . . . . ?
C30A N4A C20A C15A 178.74(16) . . . . ?
C30A N4A C20A C19A -3.0(3) . . . . ?
C30A C31A C33A C34A -0.1(3) . . . . ?
C30B N1B C1B Fe1B -0.9(3) . . . . ?
C30B N1B C1B N2B -178.41(16) . . . . ?
C30B N1B C2B C3B -2.9(3) . . . . ?
C30B N1B C2B C7B 178.27(16) . . . . ?
C30B C31B C33B C34B -0.1(3) . . . . ?
C31A C30A C37A C36A -0.4(3) . . . . ?
C31A C30A C37A C38A 179.72(17) . . . . ?
C31A C33A C34A C35A -179.31(18) . . . . ?
C31A C33A C34A C36A 0.1(3) . . . . ?
C31B C30B C37B C36B -1.6(3) . . . . ?
C31B C30B C37B C38B 178.09(17) . . . . ?
C31B C33B C34B C35B 179.14(18) . . . . ?
C31B C33B C34B C36B -1.3(3) . . . . ?
C32A C31A C33A C34A -178.90(17) . . . . ?
C32B C31B C33B C34B 179.73(17) . . . . ?
C33A C34A C36A C37A -0.2(3) . . . . ?
C33B C34B C36B C37B 1.3(3) . . . . ?
C34A C36A C37A C30A 0.4(3) . . . . ?
C34A C36A C37A C38A -179.75(18) . . . . ?
C34B C36B C37B C30B 0.1(3) . . . . ?
C34B C36B C37B C38B -179.59(18) . . . . ?
C35A C34A C36A C37A 179.18(18) . . . . ?
C35B C34B C36B C37B -179.15(18) . . . . ?
C37A C30A C31A C32A 179.06(17) . . . . ?
C37A C30A C31A C33A 0.3(3) . . . . ?
C37B C30B C31B C32B -178.21(17) . . . . ?
C37B C30B C31B C33B 1.6(3) . . . . ?
C39A Fe1A C8A C9A 98.23(16) . . . . ?
C39A Fe1A C8A C13A -85.73(16) . . . . ?
C39A C40A C42A C43A -0.7(3) . . . . ?
C39B Fe1B C8B C9B -88.61(15) . . . . ?
C39B Fe1B C8B C13B 94.65(15) . . . . ?
C39B C40B C42B C43B -1.4(3) . . . . ?
C40A C39A C46A C45A -3.5(3) . . . . ?
C40A C39A C46A C47A 175.50(16) . . . . ?
C40A C42A C43A C44A 179.20(18) . . . . ?
C40A C42A C43A C45A -1.7(3) . . . . ?
C40B C39B C46B C45B 1.1(3) . . . . ?
C40B C39B C46B C47B 179.68(16) . . . . ?
C40B C42B C43B C44B -173.87(17) . . . . ?
C40B C42B C43B C45B 2.3(3) . . . . ?
C41A C40A C42A C43A 176.68(18) . . . . ?
C41B C40B C42B C43B 177.29(17) . . . . ?
C42A C43A C45A C46A 1.4(3) . . . . ?
C42B C43B C45B C46B -1.5(3) . . . . ?
C43A C45A C46A C39A 1.3(3) . . . . ?
C43A C45A C46A C47A -177.76(17) . . . . ?
C43B C45B C46B C39B -0.1(3) . . . . ?
C43B C45B C46B C47B -178.72(17) . . . . ?
C44A C43A C45A C46A -179.49(18) . . . . ?
C44B C43B C45B C46B 174.68(17) . . . . ?
C46A C39A C40A C41A -174.14(16) . . . . ?
C46A C39A C40A C42A 3.2(3) . . . . ?
C46B C39B C40B C41B -179.00(16) . . . . ?
C46B C39B C40B C42B -0.3(3) . . . . ?
C48 C49 C50 C51 -179.8(2) . . . . ?
C49 C50 C51 C52 176.8(2) . . . . ?
C50 C51 C52 C53 -177.5(2) . . . . ?
C51 C52 C53 C54 178.5(3) . . . . ?

_smtbx_masks_special_details     
; 
A solvent mask was calculated and 256 electrons were found in a 
volume of 1616Å³ in void per asymmetric unit. This is consistent 
with the presence of 1.25 hexane solvate molecules per asymmetric 
unit which account for 250 electrons per unit cell. 
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.013 0.062 0.372 10.5 0.0 ?
2 0.000 0.500 0.000 788.3 127.8 '2.5 C6H14'
3 -0.013 0.938 0.628 10.5 0.0 ?
4 0.500 1.000 0.500 788.3 127.8 '2.5 C6H14'
5 0.487 0.562 0.128 10.5 0.0 ?
6 0.513 0.438 0.872 10.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

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

data_ed02os
_database_code_depnum_ccdc_archive 'CCDC 2177569'
loop_
_audit_author_name
_audit_author_address
'Alison Fout'
;University of Illinois at Urbana Champaign 
United States of America
;
_audit_update_record             
;
2022-06-06 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
Danielle L. Gray 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_audit_contact_letter            
;
Please consider this CIF submission for publication as a structural paper 
in Acta Crystallographica E. 
;
_chemical_name_common            ?
_chemical_name_systematic        
;
? 
;
_chemical_formula_moiety         'C54 H53 Fe N5'
_chemical_formula_sum            'C54 H53 Fe N5'
_chemical_formula_weight         827.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2636(6)
_cell_length_b                   21.0134(10)
_cell_length_c                   17.2202(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.9872(17)
_cell_angle_gamma                90
_cell_volume                     4431.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31147
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0370
0.00 1.00 0.00 0.0220
-1.00 0.00 1.00 0.1540
1.00 0.00 -1.00 0.1700
-1.00 0.00 -1.00 0.1080
1.00 0.00 1.00 0.1520
0.00 -1.00 4.00 0.2170

_exptl_crystal_id                ed02os
_exptl_crystal_preparation       
;
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-3 2 -3) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.074
_exptl_special_details           
;
One distinct cell was identified using APEX3 (Bruker, 2019). Six frame series 
were integrated and filtered for statistical outliers using SAINT v8.40B 
(Bruker, 2019) then corrected for absorption by multi-scan methods using SADABS 
v2016/2 (Krause et al., 2015). No decay correction was applied. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            103894
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.214
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'photon counter area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7458
_reflns_number_total             9092
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        
;
SAINT V8.40B, XPREP v2014/2, (Bruker, 2019), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018-2 (Sheldrick, 2015b)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9092
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+3.8687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C32(H32),
  C39(H39), C41(H41), C48(H48), C50(H50)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37319(2) 0.32183(2) 0.67313(2) 0.01876(7) Uani 1 1 d . . . . .
N1 N 0.34719(13) 0.23275(7) 0.71514(9) 0.0224(3) Uani 1 1 d . . . . .
N2 N 0.48808(12) 0.26726(7) 0.52757(9) 0.0204(3) Uani 1 1 d . . . . .
N3 N 0.31761(12) 0.29544(7) 0.51434(9) 0.0210(3) Uani 1 1 d . . . . .
N4 N 0.31753(12) 0.38913(7) 0.82780(9) 0.0213(3) Uani 1 1 d . . . . .
N5 N 0.19010(12) 0.38042(7) 0.73520(9) 0.0209(3) Uani 1 1 d . . . . .
C1 C 0.43311(16) 0.19496(9) 0.73622(11) 0.0261(4) Uani 1 1 d . . . . .
H1 H 0.504034 0.209048 0.724567 0.031 Uiso 1 1 calc R U . . .
C2 C 0.42402(17) 0.13705(9) 0.77371(12) 0.0292(4) Uani 1 1 d . . . . .
C3 C 0.32030(17) 0.11647(9) 0.78938(12) 0.0303(4) Uani 1 1 d . . . . .
H3 H 0.310998 0.076891 0.814868 0.036 Uiso 1 1 calc R U . . .
C4 C 0.22979(16) 0.15335(9) 0.76808(11) 0.0267(4) Uani 1 1 d . . . . .
C5 C 0.24753(16) 0.21093(8) 0.73074(11) 0.0238(4) Uani 1 1 d . . . . .
H5 H 0.185865 0.236201 0.715439 0.029 Uiso 1 1 calc R U . . .
C6 C 0.52487(18) 0.09869(10) 0.79516(14) 0.0377(5) Uani 1 1 d . . . . .
H6A H 0.525761 0.060379 0.762746 0.057 Uiso 1 1 calc R U . . .
H6B H 0.524552 0.086385 0.850044 0.057 Uiso 1 1 calc R U . . .
H6C H 0.589908 0.124340 0.786658 0.057 Uiso 1 1 calc R U . . .
C7 C 0.11635(17) 0.13226(10) 0.78427(13) 0.0352(5) Uani 1 1 d . . . . .
H7A H 0.077644 0.119589 0.735485 0.053 Uiso 1 1 calc R U . . .
H7B H 0.077196 0.167405 0.807801 0.053 Uiso 1 1 calc R U . . .
H7C H 0.120087 0.096004 0.820109 0.053 Uiso 1 1 calc R U . . .
C8 C 0.40520(14) 0.29207(8) 0.56932(11) 0.0202(4) Uani 1 1 d . . . . .
C9 C 0.45343(15) 0.25380(8) 0.45085(11) 0.0217(4) Uani 1 1 d . . . . .
C10 C 0.50810(16) 0.22583(9) 0.39127(11) 0.0254(4) Uani 1 1 d . . . . .
H10 H 0.582430 0.213333 0.398098 0.030 Uiso 1 1 calc R U . . .
C11 C 0.44920(17) 0.21697(9) 0.32127(11) 0.0281(4) Uani 1 1 d . . . . .
H11 H 0.484073 0.198467 0.278767 0.034 Uiso 1 1 calc R U . . .
C12 C 0.33983(16) 0.23466(9) 0.31199(11) 0.0275(4) Uani 1 1 d . . . . .
H12 H 0.301758 0.227689 0.263268 0.033 Uiso 1 1 calc R U . . .
C13 C 0.28493(16) 0.26218(9) 0.37195(11) 0.0252(4) Uani 1 1 d . . . . .
H13 H 0.210170 0.273819 0.365354 0.030 Uiso 1 1 calc R U . . .
C14 C 0.34387(15) 0.27198(8) 0.44199(11) 0.0214(4) Uani 1 1 d . . . . .
C15 C 0.22112(14) 0.32124(8) 0.54256(11) 0.0206(4) Uani 1 1 d . . . . .
C16 C 0.23915(15) 0.33577(8) 0.62123(11) 0.0208(4) Uani 1 1 d . . . . .
C17 C 0.15393(15) 0.36529(8) 0.65831(11) 0.0211(4) Uani 1 1 d . . . . .
C18 C 0.05502(15) 0.38032(9) 0.61954(11) 0.0256(4) Uani 1 1 d . . . . .
H18 H -0.001831 0.400312 0.645961 0.031 Uiso 1 1 calc R U . . .
C19 C 0.04162(15) 0.36520(9) 0.54074(11) 0.0261(4) Uani 1 1 d . . . . .
H19 H -0.025505 0.375077 0.513353 0.031 Uiso 1 1 calc R U . . .
C20 C 0.12451(15) 0.33591(9) 0.50116(11) 0.0246(4) Uani 1 1 d . . . . .
H20 H 0.114929 0.326304 0.447333 0.030 Uiso 1 1 calc R U . . .
C21 C 0.29910(15) 0.36455(8) 0.75390(11) 0.0211(4) Uani 1 1 d . . . . .
C22 C 0.22492(15) 0.41905(8) 0.85391(11) 0.0225(4) Uani 1 1 d . . . . .
C23 C 0.20784(17) 0.44965(9) 0.92354(12) 0.0281(4) Uani 1 1 d . . . . .
H23 H 0.263960 0.453027 0.963481 0.034 Uiso 1 1 calc R U . . .
C24 C 0.10496(17) 0.47508(10) 0.93202(12) 0.0323(5) Uani 1 1 d . . . . .
H24 H 0.090410 0.497196 0.978470 0.039 Uiso 1 1 calc R U . . .
C25 C 0.02262(17) 0.46891(9) 0.87402(12) 0.0311(5) Uani 1 1 d . . . . .
H25 H -0.047401 0.486160 0.882397 0.037 Uiso 1 1 calc R U . . .
C26 C 0.03938(16) 0.43838(9) 0.80431(12) 0.0264(4) Uani 1 1 d . . . . .
H26 H -0.017325 0.434456 0.764863 0.032 Uiso 1 1 calc R U . . .
C27 C 0.14322(15) 0.41375(8) 0.79479(11) 0.0224(4) Uani 1 1 d . . . . .
C28 C 0.59360(15) 0.24771(9) 0.55897(10) 0.0217(4) Uani 1 1 d . . . . .
C29 C 0.68038(15) 0.29062(9) 0.56022(11) 0.0250(4) Uani 1 1 d . . . . .
C30 C 0.78122(16) 0.26888(11) 0.59113(11) 0.0309(5) Uani 1 1 d . . . . .
H30 H 0.841144 0.297557 0.594896 0.037 Uiso 1 1 calc R U . . .
C31 C 0.79645(17) 0.20697(11) 0.61638(12) 0.0334(5) Uani 1 1 d . . . . .
C32 C 0.70867(17) 0.16528(10) 0.61178(12) 0.0320(5) Uani 1 1 d . . . . .
H32 H 0.718939 0.122581 0.628749 0.038 Uiso 1 1 calc R U . . .
C33 C 0.60585(16) 0.18463(9) 0.58284(11) 0.0256(4) Uani 1 1 d . . . . .
C34 C 0.66789(18) 0.35625(10) 0.52605(12) 0.0325(5) Uani 1 1 d . . . . .
H34A H 0.661723 0.353280 0.469193 0.049 Uiso 1 1 calc R U . . .
H34B H 0.731840 0.382006 0.541948 0.049 Uiso 1 1 calc R U . . .
H34C H 0.601982 0.376240 0.544735 0.049 Uiso 1 1 calc R U . . .
C35 C 0.90739(19) 0.18360(14) 0.64649(14) 0.0475(6) Uani 1 1 d . . . . .
H35A H 0.933602 0.150990 0.611295 0.071 Uiso 1 1 calc R U . . .
H35B H 0.901584 0.165361 0.698484 0.071 Uiso 1 1 calc R U . . .
H35C H 0.958862 0.219301 0.649183 0.071 Uiso 1 1 calc R U . . .
C36 C 0.51284(18) 0.13829(9) 0.57391(13) 0.0328(5) Uani 1 1 d . . . . .
H36A H 0.504555 0.124252 0.519656 0.049 Uiso 1 1 calc R U . . .
H36B H 0.445343 0.158977 0.588645 0.049 Uiso 1 1 calc R U . . .
H36C H 0.527920 0.101409 0.607606 0.049 Uiso 1 1 calc R U . . .
C37 C 0.41784(15) 0.38532(8) 0.87496(10) 0.0213(4) Uani 1 1 d . . . . .
C38 C 0.44055(16) 0.32960(9) 0.91681(11) 0.0237(4) Uani 1 1 d . . . . .
C39 C 0.53749(17) 0.32698(9) 0.96235(11) 0.0279(4) Uani 1 1 d . . . . .
H39 H 0.554819 0.289187 0.990640 0.033 Uiso 1 1 calc R U . . .
C40 C 0.60975(17) 0.37785(10) 0.96778(12) 0.0319(5) Uani 1 1 d . . . . .
C41 C 0.58213(17) 0.43309(9) 0.92691(12) 0.0301(4) Uani 1 1 d . . . . .
H41 H 0.630223 0.468509 0.931022 0.036 Uiso 1 1 calc R U . . .
C42 C 0.48652(16) 0.43831(9) 0.88020(11) 0.0251(4) Uani 1 1 d . . . . .
C43 C 0.36205(17) 0.27472(9) 0.91380(12) 0.0290(4) Uani 1 1 d . . . . .
H43A H 0.346614 0.262046 0.859570 0.044 Uiso 1 1 calc R U . . .
H43B H 0.293989 0.287521 0.936797 0.044 Uiso 1 1 calc R U . . .
H43C H 0.394321 0.238773 0.943065 0.044 Uiso 1 1 calc R U . . .
C44 C 0.71535(19) 0.37272(11) 1.01599(15) 0.0447(6) Uani 1 1 d . . . . .
H44A H 0.776174 0.368557 0.981625 0.067 Uiso 1 1 calc R U . . .
H44B H 0.712975 0.335238 1.049730 0.067 Uiso 1 1 calc R U . . .
H44C H 0.725634 0.411017 1.048014 0.067 Uiso 1 1 calc R U . . .
C45 C 0.45826(17) 0.49876(9) 0.83682(12) 0.0298(4) Uani 1 1 d . . . . .
H45A H 0.439598 0.488816 0.782128 0.045 Uiso 1 1 calc R U . . .
H45B H 0.521037 0.527661 0.840242 0.045 Uiso 1 1 calc R U . . .
H45C H 0.395733 0.519156 0.859826 0.045 Uiso 1 1 calc R U . . .
C46 C 0.45483(15) 0.40111(8) 0.65579(11) 0.0221(4) Uani 1 1 d . . . . .
C47 C 0.55532(15) 0.39504(9) 0.69793(11) 0.0249(4) Uani 1 1 d . . . . .
C48 C 0.63387(17) 0.44300(10) 0.69934(12) 0.0312(4) Uani 1 1 d . . . . .
H48 H 0.700179 0.437572 0.729650 0.037 Uiso 1 1 calc R U . . .
C49 C 0.61653(17) 0.49819(10) 0.65732(13) 0.0330(5) Uani 1 1 d . . . . .
C50 C 0.51798(17) 0.50458(9) 0.61414(12) 0.0304(4) Uani 1 1 d . . . . .
H50 H 0.505484 0.541966 0.583961 0.036 Uiso 1 1 calc R U . . .
C51 C 0.43666(16) 0.45779(9) 0.61364(11) 0.0247(4) Uani 1 1 d . . . . .
C52 C 0.57742(16) 0.33366(9) 0.74165(11) 0.0267(4) Uani 1 1 d . . . . .
H52A H 0.618166 0.304583 0.709394 0.040 Uiso 1 1 calc R U . . .
H52B H 0.507988 0.313941 0.753948 0.040 Uiso 1 1 calc R U . . .
H52C H 0.620444 0.342638 0.789962 0.040 Uiso 1 1 calc R U . . .
C53 C 0.7009(2) 0.55088(12) 0.65806(16) 0.0486(6) Uani 1 1 d . . . . .
H53A H 0.757454 0.540240 0.622015 0.073 Uiso 1 1 calc R U . . .
H53B H 0.734347 0.555545 0.710699 0.073 Uiso 1 1 calc R U . . .
H53C H 0.665616 0.590929 0.641945 0.073 Uiso 1 1 calc R U . . .
C54 C 0.33113(17) 0.47000(9) 0.56681(13) 0.0310(4) Uani 1 1 d . . . . .
H54A H 0.335590 0.510980 0.540004 0.046 Uiso 1 1 calc R U . . .
H54B H 0.270459 0.470937 0.601645 0.046 Uiso 1 1 calc R U . . .
H54C H 0.318892 0.435984 0.528403 0.046 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 N1 2.0379(15) . ?
Fe1 C8 1.9530(18) . ?
Fe1 C16 1.8529(18) . ?
Fe1 C21 1.9229(19) . ?
Fe1 C46 1.9744(18) . ?
N1 C1 1.354(2) . ?
N1 C5 1.345(2) . ?
N2 C8 1.378(2) . ?
N2 C9 1.396(2) . ?
N2 C28 1.436(2) . ?
N3 C8 1.396(2) . ?
N3 C14 1.393(2) . ?
N3 C15 1.411(2) . ?
N4 C21 1.381(2) . ?
N4 C22 1.393(2) . ?
N4 C37 1.441(2) . ?
N5 C17 1.411(2) . ?
N5 C21 1.399(2) . ?
N5 C27 1.391(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(3) . ?
C2 C3 1.383(3) . ?
C2 C6 1.506(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 C5 1.393(3) . ?
C4 C7 1.500(3) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.385(3) . ?
C9 C14 1.398(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(3) . ?
C15 C16 1.395(3) . ?
C15 C20 1.385(2) . ?
C16 C17 1.398(3) . ?
C17 C18 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(3) . ?
C20 H20 0.9500 . ?
C22 C23 1.386(3) . ?
C22 C27 1.395(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C28 C29 1.394(3) . ?
C28 C33 1.394(3) . ?
C29 C30 1.397(3) . ?
C29 C34 1.504(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(3) . ?
C31 C32 1.387(3) . ?
C31 C35 1.512(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(3) . ?
C33 C36 1.501(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.395(3) . ?
C37 C42 1.396(3) . ?
C38 C39 1.391(3) . ?
C38 C43 1.501(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(3) . ?
C40 C41 1.390(3) . ?
C40 C44 1.505(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(3) . ?
C42 C45 1.505(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.403(3) . ?
C46 C51 1.407(3) . ?
C47 C48 1.393(3) . ?
C47 C52 1.511(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(3) . ?
C49 C50 1.392(3) . ?
C49 C53 1.515(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.400(3) . ?
C51 C54 1.511(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Fe1 N1 94.21(7) . . ?
C8 Fe1 C46 90.23(7) . . ?
C16 Fe1 N1 99.51(7) . . ?
C16 Fe1 C8 79.91(8) . . ?
C16 Fe1 C21 80.47(8) . . ?
C16 Fe1 C46 103.76(8) . . ?
C21 Fe1 N1 94.79(7) . . ?
C21 Fe1 C8 159.51(7) . . ?
C21 Fe1 C46 88.74(7) . . ?
C46 Fe1 N1 156.73(7) . . ?
C1 N1 Fe1 120.00(13) . . ?
C5 N1 Fe1 122.98(12) . . ?
C5 N1 C1 116.68(16) . . ?
C8 N2 C9 111.98(15) . . ?
C8 N2 C28 125.91(15) . . ?
C9 N2 C28 121.49(15) . . ?
C8 N3 C15 114.55(15) . . ?
C14 N3 C8 112.51(15) . . ?
C14 N3 C15 132.93(15) . . ?
C21 N4 C22 111.67(15) . . ?
C21 N4 C37 126.34(15) . . ?
C22 N4 C37 121.99(15) . . ?
C21 N5 C17 114.35(15) . . ?
C27 N5 C17 133.15(15) . . ?
C27 N5 C21 112.14(15) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.05(19) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C6 119.98(19) . . ?
C3 C2 C1 117.58(18) . . ?
C3 C2 C6 122.45(19) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.32(18) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 117.74(18) . . ?
C3 C4 C7 121.52(18) . . ?
C5 C4 C7 120.75(18) . . ?
N1 C5 C4 123.62(17) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 Fe1 141.99(13) . . ?
N2 C8 N3 103.17(15) . . ?
N3 C8 Fe1 114.84(12) . . ?
N2 C9 C14 106.95(16) . . ?
C10 C9 N2 130.68(17) . . ?
C10 C9 C14 122.33(17) . . ?
C9 C10 H10 121.6 . . ?
C11 C10 C9 116.80(18) . . ?
C11 C10 H10 121.6 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.29(18) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.82(18) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 121.4 . . ?
C12 C13 C14 117.21(18) . . ?
C14 C13 H13 121.4 . . ?
N3 C14 C9 105.36(15) . . ?
C13 C14 N3 134.03(17) . . ?
C13 C14 C9 120.54(17) . . ?
C16 C15 N3 108.97(15) . . ?
C20 C15 N3 128.21(17) . . ?
C20 C15 C16 122.62(17) . . ?
C15 C16 Fe1 121.71(13) . . ?
C15 C16 C17 117.14(16) . . ?
C17 C16 Fe1 121.02(14) . . ?
C16 C17 N5 108.83(15) . . ?
C18 C17 N5 128.57(17) . . ?
C18 C17 C16 122.41(17) . . ?
C17 C18 H18 121.0 . . ?
C17 C18 C19 118.10(17) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.56(17) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C19 118.16(17) . . ?
C15 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
N4 C21 Fe1 141.29(14) . . ?
N4 C21 N5 103.38(15) . . ?
N5 C21 Fe1 115.25(13) . . ?
N4 C22 C27 107.16(16) . . ?
C23 C22 N4 130.63(18) . . ?
C23 C22 C27 122.21(17) . . ?
C22 C23 H23 121.6 . . ?
C24 C23 C22 116.74(19) . . ?
C24 C23 H23 121.6 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.36(19) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.08(19) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 121.6 . . ?
C25 C26 C27 116.87(19) . . ?
C27 C26 H26 121.6 . . ?
N5 C27 C22 105.65(15) . . ?
N5 C27 C26 133.61(18) . . ?
C26 C27 C22 120.73(17) . . ?
C29 C28 N2 119.54(16) . . ?
C33 C28 N2 117.66(16) . . ?
C33 C28 C29 122.69(17) . . ?
C28 C29 C30 117.01(18) . . ?
C28 C29 C34 121.66(17) . . ?
C30 C29 C34 121.25(18) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.02(19) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C32 119.02(19) . . ?
C30 C31 C35 121.2(2) . . ?
C32 C31 C35 119.7(2) . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.45(19) . . ?
C33 C32 H32 119.3 . . ?
C28 C33 C36 121.13(17) . . ?
C32 C33 C28 117.71(18) . . ?
C32 C33 C36 121.09(18) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N4 118.65(16) . . ?
C38 C37 C42 122.16(17) . . ?
C42 C37 N4 119.12(16) . . ?
C37 C38 C43 121.09(17) . . ?
C39 C38 C37 117.79(17) . . ?
C39 C38 C43 121.11(17) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 C38 122.09(18) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C41 118.09(18) . . ?
C39 C40 C44 120.64(19) . . ?
C41 C40 C44 121.3(2) . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.30(18) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C45 121.23(17) . . ?
C41 C42 C37 117.51(17) . . ?
C41 C42 C45 121.26(18) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 Fe1 106.49(13) . . ?
C47 C46 C51 117.07(17) . . ?
C51 C46 Fe1 136.44(14) . . ?
C46 C47 C52 117.72(16) . . ?
C48 C47 C46 122.08(18) . . ?
C48 C47 C52 120.19(17) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.80(19) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 C50 117.89(18) . . ?
C48 C49 C53 121.6(2) . . ?
C50 C49 C53 120.5(2) . . ?
C49 C50 H50 118.9 . . ?
C49 C50 C51 122.27(19) . . ?
C51 C50 H50 118.9 . . ?
C46 C51 C54 121.83(17) . . ?
C50 C51 C46 119.85(18) . . ?
C50 C51 C54 118.31(17) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 172.05(15) . . . . ?
Fe1 N1 C5 C4 -171.96(14) . . . . ?
Fe1 C16 C17 N5 0.3(2) . . . . ?
Fe1 C16 C17 C18 175.53(14) . . . . ?
Fe1 C46 C47 C48 -179.48(15) . . . . ?
Fe1 C46 C47 C52 1.4(2) . . . . ?
Fe1 C46 C51 C50 -178.57(15) . . . . ?
Fe1 C46 C51 C54 1.1(3) . . . . ?
N1 Fe1 C16 C15 -92.53(15) . . . . ?
N1 Fe1 C16 C17 91.75(15) . . . . ?
N1 C1 C2 C3 1.0(3) . . . . ?
N1 C1 C2 C6 -179.62(18) . . . . ?
N2 C9 C10 C11 177.86(18) . . . . ?
N2 C9 C14 N3 -0.21(19) . . . . ?
N2 C9 C14 C13 -177.58(16) . . . . ?
N2 C28 C29 C30 -179.73(16) . . . . ?
N2 C28 C29 C34 -2.9(3) . . . . ?
N2 C28 C33 C32 178.69(16) . . . . ?
N2 C28 C33 C36 1.7(3) . . . . ?
N3 C15 C16 Fe1 0.6(2) . . . . ?
N3 C15 C16 C17 176.51(15) . . . . ?
N3 C15 C20 C19 -175.78(17) . . . . ?
N4 C22 C23 C24 179.88(19) . . . . ?
N4 C22 C27 N5 0.23(19) . . . . ?
N4 C22 C27 C26 178.89(16) . . . . ?
N4 C37 C38 C39 -179.63(16) . . . . ?
N4 C37 C38 C43 -0.6(3) . . . . ?
N4 C37 C42 C41 179.35(17) . . . . ?
N4 C37 C42 C45 -0.8(3) . . . . ?
N5 C17 C18 C19 174.12(17) . . . . ?
C1 N1 C5 C4 1.4(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C2 C3 C4 C7 179.97(19) . . . . ?
C3 C4 C5 N1 -0.7(3) . . . . ?
C5 N1 C1 C2 -1.5(3) . . . . ?
C6 C2 C3 C4 -179.63(19) . . . . ?
C7 C4 C5 N1 179.43(18) . . . . ?
C8 Fe1 C16 C15 0.10(14) . . . . ?
C8 Fe1 C16 C17 -175.62(16) . . . . ?
C8 N2 C9 C10 -176.31(19) . . . . ?
C8 N2 C9 C14 1.3(2) . . . . ?
C8 N2 C28 C29 -93.4(2) . . . . ?
C8 N2 C28 C33 90.4(2) . . . . ?
C8 N3 C14 C9 -1.0(2) . . . . ?
C8 N3 C14 C13 175.90(19) . . . . ?
C8 N3 C15 C16 -1.3(2) . . . . ?
C8 N3 C15 C20 173.74(17) . . . . ?
C9 N2 C8 Fe1 178.14(16) . . . . ?
C9 N2 C8 N3 -1.81(19) . . . . ?
C9 N2 C28 C29 96.4(2) . . . . ?
C9 N2 C28 C33 -79.8(2) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C9 C14 N3 177.66(17) . . . . ?
C10 C9 C14 C13 0.3(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 N3 -177.28(19) . . . . ?
C12 C13 C14 C9 -0.8(3) . . . . ?
C14 N3 C8 Fe1 -178.28(12) . . . . ?
C14 N3 C8 N2 1.69(19) . . . . ?
C14 N3 C15 C16 178.35(18) . . . . ?
C14 N3 C15 C20 -6.6(3) . . . . ?
C14 C9 C10 C11 0.5(3) . . . . ?
C15 N3 C8 Fe1 1.44(19) . . . . ?
C15 N3 C8 N2 -178.59(14) . . . . ?
C15 N3 C14 C9 179.40(18) . . . . ?
C15 N3 C14 C13 -3.7(3) . . . . ?
C15 C16 C17 N5 -175.63(15) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C15 C20 C19 -1.4(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 N5 C21 Fe1 -3.11(19) . . . . ?
C17 N5 C21 N4 174.43(14) . . . . ?
C17 N5 C27 C22 -172.97(18) . . . . ?
C17 N5 C27 C26 8.6(3) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 C15 0.8(3) . . . . ?
C20 C15 C16 Fe1 -174.73(14) . . . . ?
C20 C15 C16 C17 1.1(3) . . . . ?
C21 Fe1 C16 C15 174.16(16) . . . . ?
C21 Fe1 C16 C17 -1.55(14) . . . . ?
C21 N4 C22 C23 -179.93(19) . . . . ?
C21 N4 C22 C27 0.0(2) . . . . ?
C21 N4 C37 C38 -81.6(2) . . . . ?
C21 N4 C37 C42 101.4(2) . . . . ?
C21 N5 C17 C16 1.8(2) . . . . ?
C21 N5 C17 C18 -173.06(18) . . . . ?
C21 N5 C27 C22 -0.4(2) . . . . ?
C21 N5 C27 C26 -178.77(19) . . . . ?
C22 N4 C21 Fe1 176.25(16) . . . . ?
C22 N4 C21 N5 -0.19(19) . . . . ?
C22 N4 C37 C38 97.9(2) . . . . ?
C22 N4 C37 C42 -79.2(2) . . . . ?
C22 C23 C24 C25 1.3(3) . . . . ?
C23 C22 C27 N5 -179.85(17) . . . . ?
C23 C22 C27 C26 -1.2(3) . . . . ?
C23 C24 C25 C26 -1.4(3) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 N5 179.30(19) . . . . ?
C25 C26 C27 C22 1.1(3) . . . . ?
C27 N5 C17 C16 174.29(18) . . . . ?
C27 N5 C17 C18 -0.6(3) . . . . ?
C27 N5 C21 Fe1 -177.19(12) . . . . ?
C27 N5 C21 N4 0.35(19) . . . . ?
C27 C22 C23 C24 0.0(3) . . . . ?
C28 N2 C8 Fe1 7.1(3) . . . . ?
C28 N2 C8 N3 -172.85(16) . . . . ?
C28 N2 C9 C10 -4.8(3) . . . . ?
C28 N2 C9 C14 172.81(16) . . . . ?
C28 C29 C30 C31 2.7(3) . . . . ?
C29 C28 C33 C32 2.6(3) . . . . ?
C29 C28 C33 C36 -174.41(18) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
C29 C30 C31 C35 177.37(19) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C31 C32 C33 C28 -0.4(3) . . . . ?
C31 C32 C33 C36 176.56(19) . . . . ?
C33 C28 C29 C30 -3.7(3) . . . . ?
C33 C28 C29 C34 173.15(18) . . . . ?
C34 C29 C30 C31 -174.11(18) . . . . ?
C35 C31 C32 C33 -178.61(19) . . . . ?
C37 N4 C21 Fe1 -4.2(3) . . . . ?
C37 N4 C21 N5 179.33(16) . . . . ?
C37 N4 C22 C23 0.5(3) . . . . ?
C37 N4 C22 C27 -179.57(15) . . . . ?
C37 C38 C39 C40 0.9(3) . . . . ?
C38 C37 C42 C41 2.4(3) . . . . ?
C38 C37 C42 C45 -177.69(17) . . . . ?
C38 C39 C40 C41 1.0(3) . . . . ?
C38 C39 C40 C44 -178.4(2) . . . . ?
C39 C40 C41 C42 -1.3(3) . . . . ?
C40 C41 C42 C37 -0.4(3) . . . . ?
C40 C41 C42 C45 179.73(19) . . . . ?
C42 C37 C38 C39 -2.7(3) . . . . ?
C42 C37 C38 C43 176.33(18) . . . . ?
C43 C38 C39 C40 -178.09(19) . . . . ?
C44 C40 C41 C42 178.1(2) . . . . ?
C46 Fe1 C16 C15 87.84(15) . . . . ?
C46 Fe1 C16 C17 -87.88(15) . . . . ?
C46 C47 C48 C49 -1.6(3) . . . . ?
C47 C46 C51 C50 1.0(3) . . . . ?
C47 C46 C51 C54 -179.35(17) . . . . ?
C47 C48 C49 C50 0.5(3) . . . . ?
C47 C48 C49 C53 -180.0(2) . . . . ?
C48 C49 C50 C51 1.3(3) . . . . ?
C49 C50 C51 C46 -2.1(3) . . . . ?
C49 C50 C51 C54 178.20(19) . . . . ?
C51 C46 C47 C48 0.8(3) . . . . ?
C51 C46 C47 C52 -178.28(17) . . . . ?
C52 C47 C48 C49 177.47(19) . . . . ?
C53 C49 C50 C51 -178.2(2) . . . . ?

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

data_ed22n
_database_code_depnum_ccdc_archive 'CCDC 2177567'
loop_
_audit_author_name
_audit_author_address
'Alison Fout'
;University of Illinois at Urbana Champaign 
United States of America
;
_audit_update_record             
;
2022-06-06 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-05
_audit_creation_method           
; 
Olex2 1.5 
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) 
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
; 
? 
;

_chemical_formula_moiety         'C49 H44 D3 Fe N5'
_chemical_formula_sum            'C49 H44 D3 Fe N5'
_chemical_formula_structural     ?
_chemical_formula_weight         764.78
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_chemical_compound_source        ?

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'
D D 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'

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

_cell_length_a                   11.5262(2)
_cell_length_b                   18.7664(4)
_cell_length_c                   18.3183(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.6900(10)
_cell_angle_gamma                90
_cell_volume                     3954.13(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24633
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0130
0.00 1.00 0.00 0.0390
2.00 1.00 -2.00 0.0870
-1.00 -1.00 2.00 0.0370
1.00 -1.00 2.00 0.0780
-2.00 1.00 -2.00 0.0890
-1.00 1.00 2.00 0.0400
1.00 0.00 1.00 0.0800

_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.078
_exptl_crystal_id                ed22n

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-2 1 0) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2019). Six frame series 
were integrated and filtered for statistical outliers using SAINT v8.40B 
(Bruker, 2019) then corrected for absorption by multi-scan methods using SADABS 
v2016/2 (Krause et al., 2015). No decay correction was applied. 
;

_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77009

_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         2.030
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_wavelength_id  ed22n
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8349
_reflns_number_total             9825
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'

_computing_data_reduction        
; 
SAINT V8.40B, XPREP v2014/2, (Bruker, 2019), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'

_computing_structure_solution    'SHELXT-2018-2 (Sheldrick, 2015b)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         9825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+2.2871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1003
_refine_ls_abs_structure_details ?
_refine_special_details          
; 
Structure was phased by intrinsic phasing (Sheldrick, 2008 & 2015, 2015). 
Systematic conditions suggested the unambiguous space group P2(1)/n. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F². The final difference 
Fourier map had no significant features. A final analysis of variance 
between observed and calculated structure factors showed a slight 
dependence on amplitude and little dependence on resolution. 
;

_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Aromatic/amide H refined with riding coordinates: 
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), 
 C16(H16), C17(H17), C18(H18), C24(H24), C27(H27), C33(H33), C36(H36), C42(H42), 
  C45(H45) 
2.b Idealised Me refined as rotating group: 
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C32(H32A,H32B, 
 H32C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C44(H44A, 
 H44B,H44C), C49(D49A,D49B,D49C) 
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.57711(2) 0.32821(2) 0.30713(2) 0.02048(6) Uani 1 1 d . . . . .
N1 N 0.44862(11) 0.27787(7) 0.44334(7) 0.0229(3) Uani 1 1 d . . . . .
N2 N 0.62584(11) 0.31760(7) 0.46007(7) 0.0232(3) Uani 1 1 d . . . . .
N3 N 0.76992(11) 0.39342(7) 0.24788(7) 0.0236(3) Uani 1 1 d . . . . .
N4 N 0.64626(11) 0.37919(7) 0.15398(7) 0.0222(3) Uani 1 1 d . . . . .
N5 N 0.63537(11) 0.23362(7) 0.28447(7) 0.0255(3) Uani 1 1 d . . . . .
C1 C 0.53811(13) 0.30428(8) 0.40540(8) 0.0223(3) Uani 1 1 d . . . . .
C2 C 0.47925(14) 0.27300(8) 0.51825(8) 0.0239(3) Uani 1 1 d . . . . .
C3 C 0.41757(15) 0.24771(9) 0.57494(9) 0.0293(3) Uani 1 1 d . . . . .
H3 H 0.339567 0.231718 0.567092 0.035 Uiso 1 1 calc R U . . .
C4 C 0.47498(16) 0.24672(9) 0.64418(9) 0.0325(4) Uani 1 1 d . . . . .
H4 H 0.434914 0.230594 0.684792 0.039 Uiso 1 1 calc R U . . .
C5 C 0.58999(16) 0.26892(9) 0.65493(9) 0.0313(4) Uani 1 1 d . . . . .
H5 H 0.627181 0.266660 0.702678 0.038 Uiso 1 1 calc R U . . .
C6 C 0.65197(15) 0.29433(9) 0.59768(8) 0.0278(3) Uani 1 1 d . . . . .
H6 H 0.730764 0.308913 0.605203 0.033 Uiso 1 1 calc R U . . .
C7 C 0.59338(13) 0.29745(8) 0.52879(8) 0.0235(3) Uani 1 1 d . . . . .
C8 C 0.71266(13) 0.35726(8) 0.35908(8) 0.0232(3) Uani 1 1 d . . . . .
C9 C 0.72573(13) 0.35102(8) 0.43481(8) 0.0236(3) Uani 1 1 d . . . . .
C10 C 0.81988(14) 0.38024(9) 0.47582(9) 0.0270(3) Uani 1 1 d . . . . .
H10 H 0.826088 0.376581 0.527653 0.032 Uiso 1 1 calc R U . . .
C11 C 0.90497(14) 0.41516(9) 0.43818(9) 0.0294(3) Uani 1 1 d . . . . .
H11 H 0.969538 0.435841 0.465217 0.035 Uiso 1 1 calc R U . . .
C12 C 0.89787(13) 0.42052(9) 0.36205(9) 0.0278(3) Uani 1 1 d . . . . .
H12 H 0.956771 0.443925 0.337107 0.033 Uiso 1 1 calc R U . . .
C13 C 0.80167(13) 0.39045(8) 0.32383(8) 0.0234(3) Uani 1 1 d . . . . .
C14 C 0.82783(13) 0.41515(8) 0.18769(9) 0.0241(3) Uani 1 1 d . . . . .
C15 C 0.94129(14) 0.43725(9) 0.17905(10) 0.0303(3) Uani 1 1 d . . . . .
H15 H 0.995988 0.442347 0.219771 0.036 Uiso 1 1 calc R U . . .
C16 C 0.97105(16) 0.45151(10) 0.10840(11) 0.0360(4) Uani 1 1 d . . . . .
H16 H 1.048009 0.466460 0.100563 0.043 Uiso 1 1 calc R U . . .
C17 C 0.89099(17) 0.44447(10) 0.04869(10) 0.0379(4) Uani 1 1 d . . . . .
H17 H 0.914099 0.455676 0.001181 0.045 Uiso 1 1 calc R U . . .
C18 C 0.77749(15) 0.42131(9) 0.05696(9) 0.0311(3) Uani 1 1 d . . . . .
H18 H 0.722971 0.415903 0.016185 0.037 Uiso 1 1 calc R U . . .
C19 C 0.74835(13) 0.40663(8) 0.12754(9) 0.0244(3) Uani 1 1 d . . . . .
C20 C 0.65779(13) 0.36908(8) 0.22854(8) 0.0222(3) Uani 1 1 d . . . . .
C21 C 0.53981(13) 0.37267(8) 0.10896(8) 0.0230(3) Uani 1 1 d . . . . .
C22 C 0.47095(14) 0.43345(9) 0.09864(9) 0.0266(3) Uani 1 1 d . . . . .
C23 C 0.50442(16) 0.50317(9) 0.13491(10) 0.0335(4) Uani 1 1 d . . . . .
H23A H 0.498616 0.498880 0.187866 0.050 Uiso 1 1 calc R U . . .
H23B H 0.451923 0.540796 0.115771 0.050 Uiso 1 1 calc R U . . .
H23C H 0.584514 0.515189 0.124681 0.050 Uiso 1 1 calc R U . . .
C24 C 0.36917(15) 0.42793(9) 0.05414(9) 0.0312(4) Uani 1 1 d . . . . .
H24 H 0.320574 0.468592 0.047410 0.037 Uiso 1 1 calc R U . . .
C25 C 0.33624(15) 0.36462(10) 0.01913(9) 0.0311(4) Uani 1 1 d . . . . .
C26 C 0.22456(18) 0.36048(11) -0.02865(11) 0.0446(5) Uani 1 1 d . . . . .
H26A H 0.158888 0.354228 0.002168 0.067 Uiso 1 1 calc R U . . .
H26B H 0.228199 0.319931 -0.062134 0.067 Uiso 1 1 calc R U . . .
H26C H 0.214186 0.404588 -0.056951 0.067 Uiso 1 1 calc R U . . .
C27 C 0.40727(15) 0.30545(9) 0.03027(9) 0.0289(3) Uani 1 1 d . . . . .
H27 H 0.385764 0.262007 0.006456 0.035 Uiso 1 1 calc R U . . .
C28 C 0.50961(14) 0.30788(9) 0.07554(8) 0.0252(3) Uani 1 1 d . . . . .
C29 C 0.58139(16) 0.24143(10) 0.08816(10) 0.0351(4) Uani 1 1 d . . . . .
H29A H 0.531449 0.202506 0.103123 0.053 Uiso 1 1 calc R U . . .
H29B H 0.642619 0.250275 0.126719 0.053 Uiso 1 1 calc R U . . .
H29C H 0.616813 0.228267 0.042841 0.053 Uiso 1 1 calc R U . . .
C30 C 0.33446(13) 0.25851(8) 0.41314(8) 0.0229(3) Uani 1 1 d . . . . .
C31 C 0.31765(14) 0.19129(9) 0.38175(8) 0.0247(3) Uani 1 1 d . . . . .
C32 C 0.41754(15) 0.14090(9) 0.37417(10) 0.0325(4) Uani 1 1 d . . . . .
H32A H 0.460722 0.155004 0.332126 0.049 Uiso 1 1 calc R U . . .
H32B H 0.387680 0.092367 0.366731 0.049 Uiso 1 1 calc R U . . .
H32C H 0.469326 0.142464 0.418719 0.049 Uiso 1 1 calc R U . . .
C33 C 0.20489(14) 0.17272(9) 0.35599(8) 0.0271(3) Uani 1 1 d . . . . .
H33 H 0.191722 0.127325 0.334035 0.032 Uiso 1 1 calc R U . . .
C34 C 0.11165(14) 0.21877(9) 0.36161(8) 0.0269(3) Uani 1 1 d . . . . .
C35 C -0.01056(15) 0.19654(11) 0.33636(10) 0.0337(4) Uani 1 1 d . . . . .
H35A H -0.008394 0.167798 0.291808 0.051 Uiso 1 1 calc R U . . .
H35B H -0.058215 0.239070 0.326154 0.051 Uiso 1 1 calc R U . . .
H35C H -0.044232 0.168367 0.374769 0.051 Uiso 1 1 calc R U . . .
C36 C 0.13254(14) 0.28532(9) 0.39283(9) 0.0276(3) Uani 1 1 d . . . . .
H36 H 0.069396 0.317436 0.396191 0.033 Uiso 1 1 calc R U . . .
C37 C 0.24325(14) 0.30653(9) 0.41941(8) 0.0256(3) Uani 1 1 d . . . . .
C38 C 0.26279(15) 0.37868(9) 0.45414(10) 0.0315(4) Uani 1 1 d . . . . .
H38A H 0.282653 0.372866 0.506624 0.047 Uiso 1 1 calc R U . . .
H38B H 0.191766 0.407216 0.446935 0.047 Uiso 1 1 calc R U . . .
H38C H 0.326652 0.402887 0.431444 0.047 Uiso 1 1 calc R U . . .
C39 C 0.47466(13) 0.41143(8) 0.31198(8) 0.0231(3) Uani 1 1 d . . . . .
C40 C 0.47986(14) 0.47973(9) 0.34401(9) 0.0266(3) Uani 1 1 d . . . . .
C41 C 0.58726(15) 0.50666(10) 0.38729(11) 0.0373(4) Uani 1 1 d . . . . .
H41A H 0.596960 0.480794 0.433757 0.056 Uiso 1 1 calc R U . . .
H41B H 0.578749 0.557682 0.397007 0.056 Uiso 1 1 calc R U . . .
H41C H 0.655636 0.498941 0.359132 0.056 Uiso 1 1 calc R U . . .
C42 C 0.38263(15) 0.52425(9) 0.33774(9) 0.0300(3) Uani 1 1 d . . . . .
H42 H 0.387734 0.570056 0.359804 0.036 Uiso 1 1 calc R U . . .
C43 C 0.27836(14) 0.50431(9) 0.30046(9) 0.0293(3) Uani 1 1 d . . . . .
C44 C 0.17325(15) 0.55238(10) 0.30017(11) 0.0369(4) Uani 1 1 d . . . . .
H44A H 0.136057 0.547211 0.346508 0.055 Uiso 1 1 calc R U . . .
H44B H 0.117979 0.539142 0.259549 0.055 Uiso 1 1 calc R U . . .
H44C H 0.197513 0.601989 0.294280 0.055 Uiso 1 1 calc R U . . .
C45 C 0.27421(14) 0.43743(9) 0.26740(9) 0.0277(3) Uani 1 1 d . . . . .
H45 H 0.205237 0.422531 0.240508 0.033 Uiso 1 1 calc R U . . .
C46 C 0.37009(13) 0.39218(9) 0.27335(8) 0.0241(3) Uani 1 1 d . . . . .
C47 C 0.36181(14) 0.31885(9) 0.23905(9) 0.0255(3) Uani 1 1 d . . . . .
C48 C 0.67193(15) 0.17915(10) 0.26929(10) 0.0330(4) Uani 1 1 d . . . . .
C49 C 0.7160(2) 0.10936(12) 0.24897(15) 0.0548(6) Uani 1 1 d . . . . .
D49A D 0.673335 0.092820 0.204141 0.082 Uiso 1 1 calc R U . . .
D49B D 0.705288 0.075320 0.288550 0.082 Uiso 1 1 calc R U . . .
D49C D 0.798888 0.113130 0.240595 0.082 Uiso 1 1 calc R U . . .
H47A H 0.3064(17) 0.2886(10) 0.2619(10) 0.030(5) Uiso 1 1 d . . . . .
H47B H 0.4383(19) 0.2924(11) 0.2397(11) 0.039(6) Uiso 1 1 d . . . . .
H47C H 0.3398(18) 0.3196(10) 0.1870(12) 0.035(5) 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 N5 1.9520(14) . ?
Fe1 C1 1.9361(15) . ?
Fe1 C8 1.8581(15) . ?
Fe1 C20 1.9229(15) . ?
Fe1 C39 1.9634(16) . ?
N1 C1 1.3729(19) . ?
N1 C2 1.3978(19) . ?
N1 C30 1.4407(19) . ?
N2 C1 1.3992(18) . ?
N2 C7 1.3886(19) . ?
N2 C9 1.415(2) . ?
N3 C13 1.4167(19) . ?
N3 C14 1.3864(19) . ?
N3 C20 1.3948(19) . ?
N4 C19 1.3992(19) . ?
N4 C20 1.3769(19) . ?
N4 C21 1.4389(19) . ?
N5 C48 1.147(2) . ?
C2 C3 1.380(2) . ?
C2 C7 1.395(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(2) . ?
C8 C9 1.391(2) . ?
C8 C13 1.394(2) . ?
C9 C10 1.392(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C14 C15 1.391(2) . ?
C14 C19 1.396(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(2) . ?
C21 C22 1.395(2) . ?
C21 C28 1.395(2) . ?
C22 C23 1.506(2) . ?
C22 C24 1.389(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.391(2) . ?
C25 C26 1.511(2) . ?
C25 C27 1.387(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.398(2) . ?
C28 C29 1.506(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.395(2) . ?
C30 C37 1.395(2) . ?
C31 C32 1.503(2) . ?
C31 C33 1.398(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.388(2) . ?
C34 C35 1.513(2) . ?
C34 C36 1.388(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.394(2) . ?
C37 C38 1.507(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.409(2) . ?
C39 C46 1.405(2) . ?
C40 C41 1.513(2) . ?
C40 C42 1.397(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.395(2) . ?
C43 C44 1.510(2) . ?
C43 C45 1.393(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.392(2) . ?
C46 C47 1.513(2) . ?
C47 H47A 0.97(2) . ?
C47 H47B 1.01(2) . ?
C47 H47C 0.97(2) . ?
C48 C49 1.462(3) . ?
C49 D49A 0.9800 . ?
C49 D49B 0.9800 . ?
C49 D49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 C39 161.65(6) . . ?
C1 Fe1 N5 95.19(6) . . ?
C1 Fe1 C39 88.06(6) . . ?
C8 Fe1 N5 94.95(6) . . ?
C8 Fe1 C1 80.20(7) . . ?
C8 Fe1 C20 80.52(7) . . ?
C8 Fe1 C39 103.40(7) . . ?
C20 Fe1 N5 90.80(6) . . ?
C20 Fe1 C1 160.22(6) . . ?
C20 Fe1 C39 92.17(6) . . ?
C1 N1 C2 111.72(12) . . ?
C1 N1 C30 126.45(12) . . ?
C2 N1 C30 121.81(12) . . ?
C1 N2 C9 114.27(12) . . ?
C7 N2 C1 112.07(12) . . ?
C7 N2 C9 133.60(13) . . ?
C14 N3 C13 133.26(13) . . ?
C14 N3 C20 112.34(13) . . ?
C20 N3 C13 114.40(12) . . ?
C19 N4 C21 122.55(13) . . ?
C20 N4 C19 111.38(12) . . ?
C20 N4 C21 125.53(12) . . ?
C48 N5 Fe1 177.53(14) . . ?
N1 C1 Fe1 141.39(11) . . ?
N1 C1 N2 103.54(12) . . ?
N2 C1 Fe1 115.07(10) . . ?
C3 C2 N1 130.65(15) . . ?
C3 C2 C7 122.41(14) . . ?
C7 C2 N1 106.90(13) . . ?
C2 C3 H3 121.5 . . ?
C2 C3 C4 116.90(16) . . ?
C4 C3 H3 121.5 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.16(16) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.81(15) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 121.5 . . ?
C5 C6 C7 117.04(15) . . ?
C7 C6 H6 121.5 . . ?
N2 C7 C2 105.72(13) . . ?
N2 C7 C6 133.56(15) . . ?
C6 C7 C2 120.61(15) . . ?
C9 C8 Fe1 121.32(12) . . ?
C9 C8 C13 117.65(14) . . ?
C13 C8 Fe1 120.89(12) . . ?
C8 C9 N2 108.99(13) . . ?
C8 C9 C10 122.40(15) . . ?
C10 C9 N2 128.37(14) . . ?
C9 C10 H10 121.1 . . ?
C9 C10 C11 117.76(15) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 121.94(14) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.84(15) . . ?
C13 C12 H12 121.1 . . ?
C8 C13 N3 108.74(13) . . ?
C12 C13 N3 128.68(14) . . ?
C12 C13 C8 122.29(15) . . ?
N3 C14 C15 133.05(15) . . ?
N3 C14 C19 105.60(13) . . ?
C15 C14 C19 121.23(15) . . ?
C14 C15 H15 121.5 . . ?
C16 C15 C14 117.06(16) . . ?
C16 C15 H15 121.5 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.61(16) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.55(16) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 121.7 . . ?
C19 C18 C17 116.65(16) . . ?
C19 C18 H18 121.7 . . ?
C14 C19 N4 107.02(13) . . ?
C18 C19 N4 131.04(15) . . ?
C18 C19 C14 121.88(15) . . ?
N3 C20 Fe1 115.17(10) . . ?
N4 C20 Fe1 141.00(11) . . ?
N4 C20 N3 103.62(12) . . ?
C22 C21 N4 117.69(14) . . ?
C28 C21 N4 120.33(14) . . ?
C28 C21 C22 121.95(14) . . ?
C21 C22 C23 121.53(14) . . ?
C24 C22 C21 118.04(15) . . ?
C24 C22 C23 120.43(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24 119.0 . . ?
C22 C24 C25 121.98(16) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 120.53(17) . . ?
C27 C25 C24 118.35(15) . . ?
C27 C25 C26 121.11(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27 119.0 . . ?
C25 C27 C28 121.91(15) . . ?
C28 C27 H27 119.0 . . ?
C21 C28 C27 117.76(15) . . ?
C21 C28 C29 122.35(14) . . ?
C27 C28 C29 119.87(15) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N1 119.06(14) . . ?
C31 C30 C37 122.20(14) . . ?
C37 C30 N1 118.68(14) . . ?
C30 C31 C32 121.34(14) . . ?
C30 C31 C33 117.79(15) . . ?
C33 C31 C32 120.85(15) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33 119.1 . . ?
C34 C33 C31 121.81(15) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 121.06(16) . . ?
C33 C34 C36 118.43(15) . . ?
C36 C34 C35 120.50(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36 119.0 . . ?
C34 C36 C37 122.10(15) . . ?
C37 C36 H36 119.0 . . ?
C30 C37 C38 121.49(14) . . ?
C36 C37 C30 117.67(15) . . ?
C36 C37 C38 120.83(15) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Fe1 137.11(12) . . ?
C46 C39 Fe1 105.77(11) . . ?
C46 C39 C40 117.10(14) . . ?
C39 C40 C41 122.23(14) . . ?
C42 C40 C39 119.83(14) . . ?
C42 C40 C41 117.92(15) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42 118.6 . . ?
C43 C42 C40 122.77(15) . . ?
C43 C42 H42 118.6 . . ?
C42 C43 C44 120.47(16) . . ?
C45 C43 C42 117.32(15) . . ?
C45 C43 C44 122.12(15) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45 119.6 . . ?
C46 C45 C43 120.70(14) . . ?
C46 C45 H45 119.6 . . ?
C39 C46 C47 118.17(14) . . ?
C45 C46 C39 122.24(15) . . ?
C45 C46 C47 119.57(14) . . ?
C46 C47 H47A 112.3(11) . . ?
C46 C47 H47B 114.2(12) . . ?
C46 C47 H47C 113.6(12) . . ?
H47A C47 H47B 107.7(16) . . ?
H47A C47 H47C 107.2(16) . . ?
H47B C47 H47C 101.0(17) . . ?
N5 C48 C49 178.7(2) . . ?
C48 C49 D49A 109.5 . . ?
C48 C49 D49B 109.5 . . ?
C48 C49 D49C 109.5 . . ?
D49A C49 D49B 109.5 . . ?
D49A C49 D49C 109.5 . . ?
D49B C49 D49C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C8 C9 N2 2.85(18) . . . . ?
Fe1 C8 C9 C10 -171.87(12) . . . . ?
Fe1 C8 C13 N3 -2.29(18) . . . . ?
Fe1 C8 C13 C12 172.06(12) . . . . ?
Fe1 C39 C40 C41 1.7(3) . . . . ?
Fe1 C39 C40 C42 -176.70(13) . . . . ?
Fe1 C39 C46 C45 177.55(13) . . . . ?
Fe1 C39 C46 C47 -0.82(16) . . . . ?
N1 C2 C3 C4 176.91(16) . . . . ?
N1 C2 C7 N2 1.35(17) . . . . ?
N1 C2 C7 C6 -175.32(14) . . . . ?
N1 C30 C31 C32 -4.3(2) . . . . ?
N1 C30 C31 C33 177.06(13) . . . . ?
N1 C30 C37 C36 -177.08(13) . . . . ?
N1 C30 C37 C38 2.4(2) . . . . ?
N2 C9 C10 C11 -175.48(15) . . . . ?
N3 C14 C15 C16 176.41(17) . . . . ?
N3 C14 C19 N4 -0.76(17) . . . . ?
N3 C14 C19 C18 -178.06(15) . . . . ?
N4 C21 C22 C23 -1.7(2) . . . . ?
N4 C21 C22 C24 178.81(14) . . . . ?
N4 C21 C28 C27 -177.71(13) . . . . ?
N4 C21 C28 C29 3.8(2) . . . . ?
N5 Fe1 C8 C9 -94.98(13) . . . . ?
N5 Fe1 C8 C13 89.33(13) . . . . ?
C1 Fe1 C8 C9 -0.56(13) . . . . ?
C1 Fe1 C8 C13 -176.25(14) . . . . ?
C1 N1 C2 C3 -177.85(17) . . . . ?
C1 N1 C2 C7 0.07(18) . . . . ?
C1 N1 C30 C31 83.3(2) . . . . ?
C1 N1 C30 C37 -99.62(18) . . . . ?
C1 N2 C7 C2 -2.36(17) . . . . ?
C1 N2 C7 C6 173.69(17) . . . . ?
C1 N2 C9 C8 -4.31(18) . . . . ?
C1 N2 C9 C10 170.02(16) . . . . ?
C2 N1 C1 Fe1 179.57(14) . . . . ?
C2 N1 C1 N2 -1.44(17) . . . . ?
C2 N1 C30 C31 -98.46(17) . . . . ?
C2 N1 C30 C37 78.60(19) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C3 C2 C7 N2 179.49(15) . . . . ?
C3 C2 C7 C6 2.8(2) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C4 C5 C6 C7 0.7(2) . . . . ?
C5 C6 C7 N2 -178.30(16) . . . . ?
C5 C6 C7 C2 -2.7(2) . . . . ?
C7 N2 C1 Fe1 -178.34(10) . . . . ?
C7 N2 C1 N1 2.36(17) . . . . ?
C7 N2 C9 C8 178.90(16) . . . . ?
C7 N2 C9 C10 -6.8(3) . . . . ?
C7 C2 C3 C4 -0.7(2) . . . . ?
C8 C9 C10 C11 -1.8(2) . . . . ?
C9 N2 C1 Fe1 4.16(17) . . . . ?
C9 N2 C1 N1 -175.14(13) . . . . ?
C9 N2 C7 C2 174.49(16) . . . . ?
C9 N2 C7 C6 -9.5(3) . . . . ?
C9 C8 C13 N3 -178.13(13) . . . . ?
C9 C8 C13 C12 -3.8(2) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C12 C13 N3 174.66(15) . . . . ?
C11 C12 C13 C8 1.5(2) . . . . ?
C13 N3 C14 C15 5.5(3) . . . . ?
C13 N3 C14 C19 -178.65(16) . . . . ?
C13 N3 C20 Fe1 -5.97(17) . . . . ?
C13 N3 C20 N4 178.17(12) . . . . ?
C13 C8 C9 N2 178.68(13) . . . . ?
C13 C8 C9 C10 4.0(2) . . . . ?
C14 N3 C13 C8 -174.24(16) . . . . ?
C14 N3 C13 C12 11.9(3) . . . . ?
C14 N3 C20 Fe1 173.53(10) . . . . ?
C14 N3 C20 N4 -2.33(17) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C14 C19 N4 175.71(14) . . . . ?
C15 C14 C19 C18 -1.6(2) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 N4 -175.96(17) . . . . ?
C17 C18 C19 C14 0.6(3) . . . . ?
C19 N4 C20 Fe1 -172.24(14) . . . . ?
C19 N4 C20 N3 1.80(16) . . . . ?
C19 N4 C21 C22 -81.21(19) . . . . ?
C19 N4 C21 C28 97.00(18) . . . . ?
C19 C14 C15 C16 1.1(2) . . . . ?
C20 Fe1 C8 C9 175.03(14) . . . . ?
C20 Fe1 C8 C13 -0.66(13) . . . . ?
C20 N3 C13 C8 5.13(18) . . . . ?
C20 N3 C13 C12 -168.75(16) . . . . ?
C20 N3 C14 C15 -173.90(17) . . . . ?
C20 N3 C14 C19 1.97(17) . . . . ?
C20 N4 C19 C14 -0.68(17) . . . . ?
C20 N4 C19 C18 176.28(17) . . . . ?
C20 N4 C21 C22 89.57(19) . . . . ?
C20 N4 C21 C28 -92.22(19) . . . . ?
C21 N4 C19 C14 171.27(13) . . . . ?
C21 N4 C19 C18 -11.8(3) . . . . ?
C21 N4 C20 Fe1 16.1(3) . . . . ?
C21 N4 C20 N3 -169.87(14) . . . . ?
C21 C22 C24 C25 -1.3(3) . . . . ?
C22 C21 C28 C27 0.4(2) . . . . ?
C22 C21 C28 C29 -178.07(15) . . . . ?
C22 C24 C25 C26 179.73(17) . . . . ?
C22 C24 C25 C27 0.9(3) . . . . ?
C23 C22 C24 C25 179.25(16) . . . . ?
C24 C25 C27 C28 0.3(3) . . . . ?
C25 C27 C28 C21 -0.9(2) . . . . ?
C25 C27 C28 C29 177.65(16) . . . . ?
C26 C25 C27 C28 -178.60(16) . . . . ?
C28 C21 C22 C23 -179.92(15) . . . . ?
C28 C21 C22 C24 0.6(2) . . . . ?
C30 N1 C1 Fe1 -2.1(3) . . . . ?
C30 N1 C1 N2 176.93(14) . . . . ?
C30 N1 C2 C3 3.7(3) . . . . ?
C30 N1 C2 C7 -178.38(14) . . . . ?
C30 C31 C33 C34 -0.5(2) . . . . ?
C31 C30 C37 C36 -0.1(2) . . . . ?
C31 C30 C37 C38 179.41(15) . . . . ?
C31 C33 C34 C35 -177.37(15) . . . . ?
C31 C33 C34 C36 0.9(2) . . . . ?
C32 C31 C33 C34 -179.20(15) . . . . ?
C33 C34 C36 C37 -1.0(2) . . . . ?
C34 C36 C37 C30 0.6(2) . . . . ?
C34 C36 C37 C38 -178.97(15) . . . . ?
C35 C34 C36 C37 177.36(15) . . . . ?
C37 C30 C31 C32 178.77(15) . . . . ?
C37 C30 C31 C33 0.1(2) . . . . ?
C39 Fe1 C8 C9 85.05(14) . . . . ?
C39 Fe1 C8 C13 -90.64(13) . . . . ?
C39 C40 C42 C43 -0.2(3) . . . . ?
C40 C39 C46 C45 -1.0(2) . . . . ?
C40 C39 C46 C47 -179.41(14) . . . . ?
C40 C42 C43 C44 175.44(16) . . . . ?
C40 C42 C43 C45 -1.3(3) . . . . ?
C41 C40 C42 C43 -178.64(17) . . . . ?
C42 C43 C45 C46 1.6(2) . . . . ?
C43 C45 C46 C39 -0.4(2) . . . . ?
C43 C45 C46 C47 177.94(15) . . . . ?
C44 C43 C45 C46 -175.12(16) . . . . ?
C46 C39 C40 C41 179.72(15) . . . . ?
C46 C39 C40 C42 1.3(2) . . . . ?


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

data_ed88s
_database_code_depnum_ccdc_archive 'CCDC 2177568'
loop_
_audit_author_name
_audit_author_address
'Alison Fout'
;University of Illinois at Urbana Champaign 
United States of America
;
_audit_update_record             
;
2022-06-06 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-04
_audit_creation_method           
; 
Olex2 1.5 
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) 
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
; 
? 
;

_chemical_formula_moiety         'C50 H53 Fe N4 P, C6 H18 O Si2'
_chemical_formula_sum            'C56 H71 Fe N4 O P Si2'
_chemical_formula_structural     ?
_chemical_formula_weight         959.16
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_chemical_compound_source        ?

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0209(2)
_cell_length_b                   24.1592(3)
_cell_length_c                   17.9381(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.99
_cell_angle_gamma                90
_cell_volume                     5202.41(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33518
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2048

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.1030
0.00 1.00 1.00 0.0800
0.00 -1.00 1.00 0.0490
0.00 0.00 1.00 0.0790
-1.00 1.00 -1.00 0.0950
1.00 -1.00 -1.00 0.0790
-1.00 0.00 -1.00 0.1070
1.00 0.00 -1.00 0.0580
-1.00 0.00 1.00 0.1080
0.00 2.00 -1.00 0.0660
0.00 1.00 -3.00 0.0950
-3.00 1.00 1.00 0.1110
-3.00 -5.00 -1.00 0.1210

_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.149
_exptl_crystal_id                ed88s

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 -2 -7) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2019). Fiveframe series 
were integrated and filtered for statistical outliers using SAINT v8.40B 
(Bruker, 2019) then corrected for absorption by multi-scan methods using SADABS 
v2016/2 (Krause et al., 2015). No decay correction was applied. 
;

_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            83142

_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'photon counter area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_wavelength_id  ed88s
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11217
_reflns_number_total             12903
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'

_computing_data_reduction        
; 
SAINT V8.40B, XPREP v2014/2, (Bruker, 2019), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'

_computing_structure_solution    'SHELXT-2018-2 (Sheldrick, 2015b)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         12903
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+3.0912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0933
_refine_ls_abs_structure_details ?
_refine_special_details          
; 
Structure was phased by intrinsic phasing (Sheldrick, 2008 & 2015, 2015). 
Systematic conditions suggested the unambiguous space group P2(1)/n. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F². The final difference 
Fourier map had no significant features. A final analysis of variance 
between observed and calculated structure factors showed a slight 
dependence on amplitude and little dependence on resolution. 
;

_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Uiso/Uaniso restraints and constraints 
C51A \\sim C51: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 
0.08 within 1.7A 
C56 \\sim C56A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 
0.08 within 1.7A 
3. Others 
 Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(1) 
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(1) 
 Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(2) 
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(2) 
4.a Aromatic/amide H refined with riding coordinates: 
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C16(H16), 
 C17(H17), C18(H18), C19(H19), C24(H24), C27(H27), C33(H33), C36(H36), C42(H42),
  C45(H45) 
4.b Idealised Me refined as rotating group: 
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C32(H32A,H32B, 
 H32C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C44(H44A,
 H44B,H44C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), 
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B, 
 H55C), C51(H51A,H51B,H51C), C56(H56A,H56B,H56C), C51A(H51D,H51E,H51F), 
 C56A(H56D,H56E,H56F) 
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.74735(2) 0.30518(2) 0.59418(2) 0.01481(5) Uani 1 1 d . . . . .
H47A H 0.6164(17) 0.2856(9) 0.5333(11) 0.037(5) Uiso 1 1 d . . . . .
P1 P 0.81985(3) 0.23020(2) 0.54380(2) 0.01969(8) Uani 1 1 d . . . . .
N1 N 0.79129(9) 0.37716(5) 0.45384(6) 0.0164(2) Uani 1 1 d . . . . .
N2 N 0.92162(9) 0.37141(5) 0.54296(6) 0.0177(2) Uani 1 1 d . . . . .
N3 N 0.80884(9) 0.27224(5) 0.74200(6) 0.0170(2) Uani 1 1 d . . . . .
N4 N 0.64013(9) 0.23975(5) 0.72438(6) 0.0166(2) Uani 1 1 d . . . . .
C1 C 0.81318(11) 0.35343(6) 0.52302(7) 0.0166(2) Uani 1 1 d . . . . .
C2 C 0.88187(11) 0.40837(6) 0.43135(8) 0.0185(3) Uani 1 1 d . . . . .
C3 C 0.89516(12) 0.43887(6) 0.36690(8) 0.0234(3) Uani 1 1 d . . . . .
H3 H 0.837623 0.441234 0.328662 0.028 Uiso 1 1 calc R U . . .
C4 C 0.99668(13) 0.46589(7) 0.36077(8) 0.0265(3) Uani 1 1 d . . . . .
H4 H 1.008976 0.487065 0.317339 0.032 Uiso 1 1 calc R U . . .
C5 C 1.08064(12) 0.46237(7) 0.41735(9) 0.0258(3) Uani 1 1 d . . . . .
H5 H 1.149139 0.481058 0.411387 0.031 Uiso 1 1 calc R U . . .
C6 C 1.06656(12) 0.43220(6) 0.48227(8) 0.0218(3) Uani 1 1 d . . . . .
H6 H 1.123626 0.430311 0.520871 0.026 Uiso 1 1 calc R U . . .
C7 C 0.96525(11) 0.40483(6) 0.48836(7) 0.0181(3) Uani 1 1 d . . . . .
C8 C 0.88237(11) 0.31998(6) 0.64555(7) 0.0172(3) Uani 1 1 d . . . . .
C9 C 0.96239(11) 0.35355(6) 0.61438(7) 0.0177(3) Uani 1 1 d . . . . .
C10 C 1.06096(11) 0.36836(6) 0.65358(8) 0.0208(3) Uani 1 1 d . . . . .
H10 H 1.114413 0.391287 0.631541 0.025 Uiso 1 1 calc R U . . .
C11 C 1.07878(11) 0.34843(6) 0.72637(8) 0.0220(3) Uani 1 1 d . . . . .
H11 H 1.145974 0.357779 0.753701 0.026 Uiso 1 1 calc R U . . .
C12 C 1.00057(11) 0.31512(6) 0.76021(8) 0.0199(3) Uani 1 1 d . . . . .
H12 H 1.013718 0.302070 0.809848 0.024 Uiso 1 1 calc R U . . .
C13 C 0.90286(11) 0.30166(6) 0.71895(8) 0.0174(3) Uani 1 1 d . . . . .
C14 C 0.72086(10) 0.26843(6) 0.68802(7) 0.0165(2) Uani 1 1 d . . . . .
C15 C 0.78253(11) 0.24887(6) 0.80998(7) 0.0174(3) Uani 1 1 d . . . . .
C16 C 0.83879(11) 0.24417(6) 0.87949(8) 0.0207(3) Uani 1 1 d . . . . .
H16 H 0.911863 0.258521 0.888322 0.025 Uiso 1 1 calc R U . . .
C17 C 0.78346(12) 0.21756(7) 0.93544(8) 0.0248(3) Uani 1 1 d . . . . .
H17 H 0.819253 0.214287 0.983723 0.030 Uiso 1 1 calc R U . . .
C18 C 0.67676(12) 0.19551(7) 0.92270(8) 0.0248(3) Uani 1 1 d . . . . .
H18 H 0.642223 0.176968 0.962077 0.030 Uiso 1 1 calc R U . . .
C19 C 0.62027(12) 0.20022(6) 0.85344(8) 0.0215(3) Uani 1 1 d . . . . .
H19 H 0.547629 0.185382 0.844392 0.026 Uiso 1 1 calc R U . . .
C20 C 0.67495(11) 0.22762(6) 0.79815(7) 0.0176(3) Uani 1 1 d . . . . .
C21 C 0.52678(11) 0.23118(6) 0.69703(7) 0.0167(2) Uani 1 1 d . . . . .
C22 C 0.49714(12) 0.18284(6) 0.65826(8) 0.0206(3) Uani 1 1 d . . . . .
C23 C 0.57821(13) 0.13589(7) 0.65073(10) 0.0310(3) Uani 1 1 d . . . . .
H23A H 0.646464 0.149872 0.629796 0.046 Uiso 1 1 calc R U . . .
H23B H 0.544730 0.107557 0.617518 0.046 Uiso 1 1 calc R U . . .
H23C H 0.596198 0.119687 0.699976 0.046 Uiso 1 1 calc R U . . .
C24 C 0.38741(12) 0.17772(7) 0.62913(8) 0.0239(3) Uani 1 1 d . . . . .
H24 H 0.366030 0.145437 0.601747 0.029 Uiso 1 1 calc R U . . .
C25 C 0.30893(12) 0.21898(7) 0.63946(8) 0.0233(3) Uani 1 1 d . . . . .
C26 C 0.19082(13) 0.21389(8) 0.60717(10) 0.0347(4) Uani 1 1 d . . . . .
H26A H 0.166096 0.249661 0.586558 0.052 Uiso 1 1 calc R U . . .
H26B H 0.141914 0.202709 0.646529 0.052 Uiso 1 1 calc R U . . .
H26C H 0.187799 0.185989 0.567454 0.052 Uiso 1 1 calc R U . . .
C27 C 0.33967(11) 0.26446(6) 0.68310(8) 0.0213(3) Uani 1 1 d . . . . .
H27 H 0.285540 0.291998 0.692008 0.026 Uiso 1 1 calc R U . . .
C28 C 0.44733(11) 0.27094(6) 0.71418(7) 0.0178(3) Uani 1 1 d . . . . .
C29 C 0.47549(12) 0.31777(6) 0.76690(8) 0.0217(3) Uani 1 1 d . . . . .
H29A H 0.493909 0.302941 0.816877 0.033 Uiso 1 1 calc R U . . .
H29B H 0.411404 0.342708 0.768805 0.033 Uiso 1 1 calc R U . . .
H29C H 0.539537 0.338222 0.749415 0.033 Uiso 1 1 calc R U . . .
C30 C 0.68324(11) 0.38051(6) 0.41509(7) 0.0160(2) Uani 1 1 d . . . . .
C31 C 0.61219(11) 0.42334(6) 0.43410(7) 0.0168(2) Uani 1 1 d . . . . .
C32 C 0.64588(12) 0.46654(6) 0.49125(8) 0.0215(3) Uani 1 1 d . . . . .
H32A H 0.621729 0.455074 0.540251 0.032 Uiso 1 1 calc R U . . .
H32B H 0.610812 0.501920 0.477219 0.032 Uiso 1 1 calc R U . . .
H32C H 0.727063 0.470797 0.493518 0.032 Uiso 1 1 calc R U . . .
C33 C 0.50756(11) 0.42626(6) 0.39657(8) 0.0190(3) Uani 1 1 d . . . . .
H33 H 0.457373 0.454561 0.409771 0.023 Uiso 1 1 calc R U . . .
C34 C 0.47452(11) 0.38915(6) 0.34059(8) 0.0193(3) Uani 1 1 d . . . . .
C35 C 0.36179(13) 0.39513(7) 0.30024(9) 0.0273(3) Uani 1 1 d . . . . .
H35A H 0.312832 0.416992 0.330843 0.041 Uiso 1 1 calc R U . . .
H35B H 0.329186 0.358395 0.291275 0.041 Uiso 1 1 calc R U . . .
H35C H 0.370164 0.413877 0.252414 0.041 Uiso 1 1 calc R U . . .
C36 C 0.54917(12) 0.34820(6) 0.32131(7) 0.0199(3) Uani 1 1 d . . . . .
H36 H 0.527835 0.322797 0.282746 0.024 Uiso 1 1 calc R U . . .
C37 C 0.65455(11) 0.34348(6) 0.35717(7) 0.0183(3) Uani 1 1 d . . . . .
C38 C 0.73617(13) 0.30148(7) 0.33091(9) 0.0274(3) Uani 1 1 d . . . . .
H38A H 0.792559 0.320134 0.302399 0.041 Uiso 1 1 calc R U . . .
H38B H 0.696661 0.274121 0.299060 0.041 Uiso 1 1 calc R U . . .
H38C H 0.772464 0.282806 0.374159 0.041 Uiso 1 1 calc R U . . .
C39 C 0.64761(11) 0.36514(6) 0.62554(7) 0.0164(2) Uani 1 1 d . . . . .
C40 C 0.65389(11) 0.41165(6) 0.67267(7) 0.0175(3) Uani 1 1 d . . . . .
C41 C 0.76359(12) 0.43046(6) 0.70873(8) 0.0231(3) Uani 1 1 d . . . . .
H41A H 0.790539 0.402818 0.745361 0.035 Uiso 1 1 calc R U . . .
H41B H 0.753375 0.465979 0.733848 0.035 Uiso 1 1 calc R U . . .
H41C H 0.818130 0.434793 0.670407 0.035 Uiso 1 1 calc R U . . .
C42 C 0.55687(12) 0.44154(6) 0.68564(8) 0.0197(3) Uani 1 1 d . . . . .
H42 H 0.561638 0.472448 0.718397 0.024 Uiso 1 1 calc R U . . .
C43 C 0.45309(12) 0.42733(6) 0.65187(8) 0.0196(3) Uani 1 1 d . . . . .
C44 C 0.34787(12) 0.45616(6) 0.67258(9) 0.0250(3) Uani 1 1 d . . . . .
H44A H 0.319142 0.438441 0.716802 0.038 Uiso 1 1 calc R U . . .
H44B H 0.292023 0.453614 0.630929 0.038 Uiso 1 1 calc R U . . .
H44C H 0.364044 0.495175 0.683476 0.038 Uiso 1 1 calc R U . . .
C45 C 0.44878(11) 0.38352(6) 0.60156(7) 0.0187(3) Uani 1 1 d . . . . .
H45 H 0.380419 0.374414 0.575471 0.022 Uiso 1 1 calc R U . . .
C46 C 0.54448(11) 0.35285(6) 0.58922(7) 0.0163(2) Uani 1 1 d . . . . .
C47 C 0.54030(11) 0.30401(6) 0.53645(8) 0.0178(3) Uani 1 1 d . . . . .
H47B H 0.4893(15) 0.2753(7) 0.5521(10) 0.023(4) Uiso 1 1 d . . . . .
H47C H 0.5170(15) 0.3147(7) 0.4853(10) 0.022(4) Uiso 1 1 d . . . . .
C48 C 0.93953(12) 0.24008(7) 0.48653(9) 0.0284(3) Uani 1 1 d . . . . .
H48A H 0.918272 0.264039 0.444059 0.043 Uiso 1 1 calc R U . . .
H48B H 0.964131 0.204130 0.468182 0.043 Uiso 1 1 calc R U . . .
H48C H 1.000408 0.257384 0.516626 0.043 Uiso 1 1 calc R U . . .
C49 C 0.72678(15) 0.18899(8) 0.48064(11) 0.0373(4) Uani 1 1 d . . . . .
H49A H 0.663743 0.175446 0.507973 0.056 Uiso 1 1 calc R U . . .
H49B H 0.767966 0.157462 0.461539 0.056 Uiso 1 1 calc R U . . .
H49C H 0.699119 0.212142 0.438810 0.056 Uiso 1 1 calc R U . . .
C50 C 0.87879(13) 0.17718(7) 0.60717(10) 0.0296(3) Uani 1 1 d . . . . .
H50A H 0.937323 0.193651 0.640174 0.044 Uiso 1 1 calc R U . . .
H50B H 0.910590 0.147310 0.578053 0.044 Uiso 1 1 calc R U . . .
H50C H 0.820026 0.162184 0.637214 0.044 Uiso 1 1 calc R U . . .
Si1 Si 0.77288(6) 0.43622(2) -0.05017(3) 0.04452(14) Uani 1 1 d . . . . .
Si2 Si 0.71808(5) 0.47644(2) 0.11154(3) 0.03401(11) Uani 1 1 d . . . . .
O1 O 0.75071(14) 0.44107(6) 0.03845(7) 0.0478(4) Uani 1 1 d . . . . .
C52 C 0.9158(2) 0.40871(17) -0.05856(15) 0.0874(11) Uani 1 1 d . . . . .
H52A H 0.969545 0.433505 -0.032707 0.131 Uiso 1 1 calc R U . . .
H52B H 0.932147 0.406303 -0.111413 0.131 Uiso 1 1 calc R U . . .
H52C H 0.921103 0.371803 -0.036000 0.131 Uiso 1 1 calc R U . . .
C53 C 0.6717(2) 0.38695(9) -0.09343(12) 0.0484(5) Uani 1 1 d . . . . .
H53A H 0.683231 0.350328 -0.070839 0.073 Uiso 1 1 calc R U . . .
H53B H 0.682329 0.384686 -0.147143 0.073 Uiso 1 1 calc R U . . .
H53C H 0.595904 0.399656 -0.085299 0.073 Uiso 1 1 calc R U . . .
C54 C 0.6350(3) 0.43120(12) 0.16940(17) 0.0859(11) Uani 1 1 d . . . . .
H54A H 0.571179 0.416746 0.139254 0.129 Uiso 1 1 calc R U . . .
H54B H 0.608413 0.452400 0.211495 0.129 Uiso 1 1 calc R U . . .
H54C H 0.681263 0.400322 0.188296 0.129 Uiso 1 1 calc R U . . .
C55 C 0.84751(19) 0.49657(12) 0.16429(14) 0.0607(7) Uani 1 1 d . . . . .
H55A H 0.889147 0.463254 0.179730 0.091 Uiso 1 1 calc R U . . .
H55B H 0.829078 0.517742 0.208579 0.091 Uiso 1 1 calc R U . . .
H55C H 0.893110 0.519399 0.132600 0.091 Uiso 1 1 calc R U . . .
C51 C 0.791(3) 0.5012(8) -0.0946(10) 0.060(4) Uani 0.39(4) 1 d . U P A 1
H51A H 0.718908 0.519782 -0.101791 0.089 Uiso 0.39(4) 1 calc R U P A 1
H51B H 0.822883 0.495316 -0.143231 0.089 Uiso 0.39(4) 1 calc R U P A 1
H51C H 0.841734 0.524314 -0.063359 0.089 Uiso 0.39(4) 1 calc R U P A 1
C56 C 0.660(3) 0.5449(9) 0.0737(11) 0.101(5) Uani 0.44(5) 1 d . U P B 1
H56A H 0.719323 0.565563 0.050444 0.151 Uiso 0.44(5) 1 calc R U P B 1
H56B H 0.631955 0.566723 0.114756 0.151 Uiso 0.44(5) 1 calc R U P B 1
H56C H 0.599296 0.537665 0.036480 0.151 Uiso 0.44(5) 1 calc R U P B 1
C51A C 0.739(2) 0.5087(5) -0.0927(6) 0.072(3) Uani 0.61(4) 1 d . U P A 2
H51D H 0.658931 0.515962 -0.090793 0.108 Uiso 0.61(4) 1 calc R U P A 2
H51E H 0.760030 0.509550 -0.144766 0.108 Uiso 0.61(4) 1 calc R U P A 2
H51F H 0.780742 0.537106 -0.064106 0.108 Uiso 0.61(4) 1 calc R U P A 2
C56A C 0.6252(12) 0.5348(5) 0.0904(8) 0.059(3) Uani 0.56(5) 1 d . U P B 2
H56D H 0.662557 0.561466 0.059026 0.089 Uiso 0.56(5) 1 calc R U P B 2
H56E H 0.605968 0.552745 0.136967 0.089 Uiso 0.56(5) 1 calc R U P B 2
H56F H 0.557107 0.521426 0.063769 0.089 Uiso 0.56(5) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 H47A 1.93(2) . ?
Fe1 P1 2.2226(4) . ?
Fe1 C1 1.9286(13) . ?
Fe1 C8 1.8589(13) . ?
Fe1 C14 1.9441(14) . ?
Fe1 C39 1.9806(14) . ?
P1 C48 1.8266(15) . ?
P1 C49 1.8424(17) . ?
P1 C50 1.8306(16) . ?
N1 C1 1.3797(17) . ?
N1 C2 1.4009(17) . ?
N1 C30 1.4431(16) . ?
N2 C1 1.4026(16) . ?
N2 C7 1.3927(17) . ?
N2 C9 1.4150(17) . ?
N3 C13 1.4150(17) . ?
N3 C14 1.3991(16) . ?
N3 C15 1.3950(17) . ?
N4 C14 1.3832(17) . ?
N4 C20 1.3980(17) . ?
N4 C21 1.4388(16) . ?
C2 C3 1.3873(19) . ?
C2 C7 1.3967(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.3950(19) . ?
C8 C9 1.3970(18) . ?
C8 C13 1.3987(18) . ?
C9 C10 1.3927(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.3939(18) . ?
C15 C16 1.3917(18) . ?
C15 C20 1.3973(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.3864(19) . ?
C21 C22 1.396(2) . ?
C21 C28 1.4001(19) . ?
C22 C23 1.506(2) . ?
C22 C24 1.399(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.391(2) . ?
C25 C26 1.510(2) . ?
C25 C27 1.388(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.3911(19) . ?
C28 C29 1.502(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.3953(19) . ?
C30 C37 1.4006(18) . ?
C31 C32 1.5037(19) . ?
C31 C33 1.3971(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.3886(19) . ?
C34 C35 1.5095(19) . ?
C34 C36 1.391(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.3951(19) . ?
C37 C38 1.5041(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.4058(19) . ?
C39 C46 1.4018(18) . ?
C40 C41 1.5083(19) . ?
C40 C42 1.4015(19) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.401(2) . ?
C43 C44 1.5074(19) . ?
C43 C45 1.390(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.3957(19) . ?
C46 C47 1.5120(18) . ?
C47 H47A 1.02(2) . ?
C47 H47B 0.977(18) . ?
C47 H47C 0.980(18) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Si1 O1 1.6297(13) . ?
Si1 C52 1.855(3) . ?
Si1 C53 1.843(2) . ?
Si1 C51 1.780(16) . ?
Si1 C51A 1.945(15) . ?
Si2 O1 1.6298(14) . ?
Si2 C54 1.837(3) . ?
Si2 C55 1.844(2) . ?
Si2 C56 1.906(15) . ?
Si2 C56A 1.826(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 H47A 84.0(6) . . ?
C1 Fe1 H47A 97.1(6) . . ?
C1 Fe1 P1 92.32(4) . . ?
C1 Fe1 C14 160.14(6) . . ?
C1 Fe1 C39 91.22(5) . . ?
C8 Fe1 H47A 173.9(6) . . ?
C8 Fe1 P1 90.43(4) . . ?
C8 Fe1 C1 80.45(6) . . ?
C8 Fe1 C14 80.61(6) . . ?
C8 Fe1 C39 104.14(6) . . ?
C14 Fe1 H47A 102.3(6) . . ?
C14 Fe1 P1 93.74(4) . . ?
C14 Fe1 C39 87.66(5) . . ?
C39 Fe1 H47A 81.5(6) . . ?
C39 Fe1 P1 165.38(4) . . ?
C48 P1 Fe1 117.33(6) . . ?
C48 P1 C49 101.28(8) . . ?
C48 P1 C50 98.63(7) . . ?
C49 P1 Fe1 116.87(6) . . ?
C50 P1 Fe1 117.72(6) . . ?
C50 P1 C49 101.93(9) . . ?
C1 N1 C2 111.59(11) . . ?
C1 N1 C30 125.53(11) . . ?
C2 N1 C30 121.65(11) . . ?
C1 N2 C9 114.20(11) . . ?
C7 N2 C1 112.29(11) . . ?
C7 N2 C9 133.48(11) . . ?
C14 N3 C13 114.66(11) . . ?
C15 N3 C13 132.81(11) . . ?
C15 N3 C14 112.38(11) . . ?
C14 N4 C20 111.62(11) . . ?
C14 N4 C21 125.91(11) . . ?
C20 N4 C21 121.60(11) . . ?
N1 C1 Fe1 141.34(10) . . ?
N1 C1 N2 103.40(11) . . ?
N2 C1 Fe1 115.24(9) . . ?
C3 C2 N1 130.60(13) . . ?
C3 C2 C7 122.23(13) . . ?
C7 C2 N1 107.16(12) . . ?
C2 C3 H3 121.5 . . ?
C2 C3 C4 117.00(14) . . ?
C4 C3 H3 121.5 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.13(14) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.69(13) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 121.4 . . ?
C5 C6 C7 117.29(13) . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C2 105.56(11) . . ?
N2 C7 C6 133.80(13) . . ?
C6 C7 C2 120.64(13) . . ?
C9 C8 Fe1 120.99(10) . . ?
C9 C8 C13 117.99(12) . . ?
C13 C8 Fe1 120.80(10) . . ?
C8 C9 N2 109.03(11) . . ?
C10 C9 N2 128.63(12) . . ?
C10 C9 C8 122.17(12) . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 117.92(13) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 121.97(12) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 118.05(13) . . ?
C13 C12 H12 121.0 . . ?
C8 C13 N3 109.27(11) . . ?
C12 C13 N3 128.75(12) . . ?
C12 C13 C8 121.88(12) . . ?
N3 C14 Fe1 114.66(9) . . ?
N4 C14 Fe1 141.97(10) . . ?
N4 C14 N3 103.31(11) . . ?
N3 C15 C20 105.43(11) . . ?
C16 C15 N3 133.99(13) . . ?
C16 C15 C20 120.58(13) . . ?
C15 C16 H16 121.4 . . ?
C17 C16 C15 117.15(13) . . ?
C17 C16 H16 121.4 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.87(13) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.13(14) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 121.6 . . ?
C20 C19 C18 116.81(13) . . ?
C20 C19 H19 121.6 . . ?
C15 C20 N4 107.21(11) . . ?
C19 C20 N4 130.35(12) . . ?
C19 C20 C15 122.44(12) . . ?
C22 C21 N4 120.19(12) . . ?
C22 C21 C28 121.61(12) . . ?
C28 C21 N4 118.10(12) . . ?
C21 C22 C23 121.68(13) . . ?
C21 C22 C24 118.12(13) . . ?
C24 C22 C23 120.13(14) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24 119.3 . . ?
C25 C24 C22 121.30(14) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 121.39(15) . . ?
C27 C25 C24 118.68(13) . . ?
C27 C25 C26 119.88(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27 119.0 . . ?
C25 C27 C28 122.00(14) . . ?
C28 C27 H27 119.0 . . ?
C21 C28 C29 121.42(12) . . ?
C27 C28 C21 117.76(13) . . ?
C27 C28 C29 120.77(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N1 118.09(12) . . ?
C31 C30 C37 121.66(12) . . ?
C37 C30 N1 120.14(12) . . ?
C30 C31 C32 122.33(12) . . ?
C30 C31 C33 117.83(12) . . ?
C33 C31 C32 119.81(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33 118.9 . . ?
C34 C33 C31 122.16(13) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 120.04(13) . . ?
C33 C34 C36 118.35(13) . . ?
C36 C34 C35 121.56(13) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36 119.2 . . ?
C34 C36 C37 121.70(13) . . ?
C37 C36 H36 119.2 . . ?
C30 C37 C38 121.60(13) . . ?
C36 C37 C30 118.18(12) . . ?
C36 C37 C38 120.15(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Fe1 137.82(10) . . ?
C46 C39 Fe1 104.29(9) . . ?
C46 C39 C40 117.85(12) . . ?
C39 C40 C41 121.13(12) . . ?
C42 C40 C39 119.52(12) . . ?
C42 C40 C41 119.34(12) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42 118.9 . . ?
C43 C42 C40 122.13(13) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 C44 121.32(13) . . ?
C45 C43 C42 118.01(13) . . ?
C45 C43 C44 120.56(13) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45 119.9 . . ?
C43 C45 C46 120.26(13) . . ?
C46 C45 H45 119.9 . . ?
C39 C46 C47 117.13(12) . . ?
C45 C46 C39 122.02(12) . . ?
C45 C46 C47 120.85(12) . . ?
H47A C47 H47B 106.5(15) . . ?
H47A C47 H47C 106.0(15) . . ?
C46 C47 H47A 111.9(12) . . ?
C46 C47 H47B 112.0(10) . . ?
C46 C47 H47C 112.3(10) . . ?
H47B C47 H47C 107.7(14) . . ?
P1 C48 H48A 109.5 . . ?
P1 C48 H48B 109.5 . . ?
P1 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P1 C49 H49A 109.5 . . ?
P1 C49 H49B 109.5 . . ?
P1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
P1 C50 H50A 109.5 . . ?
P1 C50 H50B 109.5 . . ?
P1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 Si1 C52 107.70(11) . . ?
O1 Si1 C53 108.62(9) . . ?
O1 Si1 C51 113.8(7) . . ?
O1 Si1 C51A 106.1(4) . . ?
C52 Si1 C51A 117.8(8) . . ?
C53 Si1 C52 109.12(13) . . ?
C53 Si1 C51A 107.2(7) . . ?
C51 Si1 C52 98.2(11) . . ?
C51 Si1 C53 118.4(6) . . ?
O1 Si2 C54 107.65(9) . . ?
O1 Si2 C55 108.61(10) . . ?
O1 Si2 C56 105.5(6) . . ?
O1 Si2 C56A 114.1(4) . . ?
C54 Si2 C55 109.62(15) . . ?
C54 Si2 C56 121.2(13) . . ?
C55 Si2 C56 103.7(10) . . ?
C56A Si2 C54 103.4(6) . . ?
C56A Si2 C55 113.2(4) . . ?
Si1 O1 Si2 151.74(10) . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si1 C53 H53A 109.5 . . ?
Si1 C53 H53B 109.5 . . ?
Si1 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si2 C55 H55A 109.5 . . ?
Si2 C55 H55B 109.5 . . ?
Si2 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C56 H56A 109.5 . . ?
Si2 C56 H56B 109.5 . . ?
Si2 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C51A H51D 109.5 . . ?
Si1 C51A H51E 109.5 . . ?
Si1 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
Si2 C56A H56D 109.5 . . ?
Si2 C56A H56E 109.5 . . ?
Si2 C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C8 C9 N2 -0.15(16) . . . . ?
Fe1 C8 C9 C10 175.56(11) . . . . ?
Fe1 C8 C13 N3 0.60(16) . . . . ?
Fe1 C8 C13 C12 -175.97(11) . . . . ?
Fe1 C39 C40 C41 7.6(2) . . . . ?
Fe1 C39 C40 C42 -173.28(11) . . . . ?
Fe1 C39 C46 C45 175.06(11) . . . . ?
Fe1 C39 C46 C47 -4.00(14) . . . . ?
P1 Fe1 C8 C9 90.92(11) . . . . ?
P1 Fe1 C8 C13 -94.50(11) . . . . ?
N1 C2 C3 C4 179.88(14) . . . . ?
N1 C2 C7 N2 0.19(15) . . . . ?
N1 C2 C7 C6 -179.64(13) . . . . ?
N1 C30 C31 C32 1.97(19) . . . . ?
N1 C30 C31 C33 -179.79(12) . . . . ?
N1 C30 C37 C36 179.93(12) . . . . ?
N1 C30 C37 C38 -3.2(2) . . . . ?
N2 C9 C10 C11 174.92(14) . . . . ?
N3 C15 C16 C17 179.62(15) . . . . ?
N3 C15 C20 N4 -0.98(15) . . . . ?
N3 C15 C20 C19 179.09(13) . . . . ?
N4 C21 C22 C23 6.5(2) . . . . ?
N4 C21 C22 C24 -176.48(12) . . . . ?
N4 C21 C28 C27 175.45(12) . . . . ?
N4 C21 C28 C29 -7.12(19) . . . . ?
C1 Fe1 C8 C9 -1.35(11) . . . . ?
C1 Fe1 C8 C13 173.22(12) . . . . ?
C1 N1 C2 C3 -179.69(15) . . . . ?
C1 N1 C2 C7 -0.27(15) . . . . ?
C1 N1 C30 C31 82.41(17) . . . . ?
C1 N1 C30 C37 -101.30(16) . . . . ?
C1 N2 C7 C2 -0.06(15) . . . . ?
C1 N2 C7 C6 179.74(15) . . . . ?
C1 N2 C9 C8 2.28(16) . . . . ?
C1 N2 C9 C10 -173.07(14) . . . . ?
C2 N1 C1 Fe1 -177.58(13) . . . . ?
C2 N1 C1 N2 0.22(14) . . . . ?
C2 N1 C30 C31 -83.82(16) . . . . ?
C2 N1 C30 C37 92.46(16) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C2 C7 N2 179.67(13) . . . . ?
C3 C2 C7 C6 -0.2(2) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C7 0.8(2) . . . . ?
C5 C6 C7 N2 179.73(15) . . . . ?
C5 C6 C7 C2 -0.5(2) . . . . ?
C7 N2 C1 Fe1 178.39(9) . . . . ?
C7 N2 C1 N1 -0.10(15) . . . . ?
C7 N2 C9 C8 179.93(14) . . . . ?
C7 N2 C9 C10 4.6(3) . . . . ?
C7 C2 C3 C4 0.5(2) . . . . ?
C8 C9 C10 C11 0.1(2) . . . . ?
C9 N2 C1 Fe1 -3.45(15) . . . . ?
C9 N2 C1 N1 178.07(11) . . . . ?
C9 N2 C7 C2 -177.75(14) . . . . ?
C9 N2 C7 C6 2.1(3) . . . . ?
C9 C8 C13 N3 175.34(12) . . . . ?
C9 C8 C13 C12 -1.2(2) . . . . ?
C9 C10 C11 C12 -0.7(2) . . . . ?
C10 C11 C12 C13 0.4(2) . . . . ?
C11 C12 C13 N3 -175.19(14) . . . . ?
C11 C12 C13 C8 0.7(2) . . . . ?
C13 N3 C14 Fe1 -0.68(15) . . . . ?
C13 N3 C14 N4 -178.44(11) . . . . ?
C13 N3 C15 C16 -2.2(3) . . . . ?
C13 N3 C15 C20 177.33(14) . . . . ?
C13 C8 C9 N2 -174.87(12) . . . . ?
C13 C8 C9 C10 0.8(2) . . . . ?
C14 Fe1 C8 C9 -175.36(12) . . . . ?
C14 Fe1 C8 C13 -0.78(11) . . . . ?
C14 N3 C13 C8 0.09(16) . . . . ?
C14 N3 C13 C12 176.35(14) . . . . ?
C14 N3 C15 C16 -177.42(15) . . . . ?
C14 N3 C15 C20 2.08(16) . . . . ?
C14 N4 C20 C15 -0.41(16) . . . . ?
C14 N4 C20 C19 179.50(15) . . . . ?
C14 N4 C21 C22 94.62(17) . . . . ?
C14 N4 C21 C28 -88.95(16) . . . . ?
C15 N3 C13 C8 -175.08(14) . . . . ?
C15 N3 C13 C12 1.2(3) . . . . ?
C15 N3 C14 Fe1 175.49(9) . . . . ?
C15 N3 C14 N4 -2.28(15) . . . . ?
C15 C16 C17 C18 1.1(2) . . . . ?
C16 C15 C20 N4 178.60(13) . . . . ?
C16 C15 C20 C19 -1.3(2) . . . . ?
C16 C17 C18 C19 -1.2(2) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C18 C19 C20 N4 -178.75(14) . . . . ?
C18 C19 C20 C15 1.2(2) . . . . ?
C20 N4 C14 Fe1 -175.10(13) . . . . ?
C20 N4 C14 N3 1.60(15) . . . . ?
C20 N4 C21 C22 -96.93(16) . . . . ?
C20 N4 C21 C28 79.50(16) . . . . ?
C20 C15 C16 C17 0.2(2) . . . . ?
C21 N4 C14 Fe1 -5.7(2) . . . . ?
C21 N4 C14 N3 171.03(12) . . . . ?
C21 N4 C20 C15 -170.37(12) . . . . ?
C21 N4 C20 C19 9.6(2) . . . . ?
C21 C22 C24 C25 -1.2(2) . . . . ?
C22 C21 C28 C27 -8.2(2) . . . . ?
C22 C21 C28 C29 169.26(13) . . . . ?
C22 C24 C25 C26 179.16(14) . . . . ?
C22 C24 C25 C27 -3.6(2) . . . . ?
C23 C22 C24 C25 175.83(14) . . . . ?
C24 C25 C27 C28 2.6(2) . . . . ?
C25 C27 C28 C21 3.2(2) . . . . ?
C25 C27 C28 C29 -174.28(13) . . . . ?
C26 C25 C27 C28 179.87(13) . . . . ?
C28 C21 C22 C23 -169.76(14) . . . . ?
C28 C21 C22 C24 7.2(2) . . . . ?
C30 N1 C1 Fe1 15.0(2) . . . . ?
C30 N1 C1 N2 -167.20(12) . . . . ?
C30 N1 C2 C3 -11.7(2) . . . . ?
C30 N1 C2 C7 167.72(12) . . . . ?
C30 C31 C33 C34 -1.7(2) . . . . ?
C31 C30 C37 C36 -3.9(2) . . . . ?
C31 C30 C37 C38 172.90(13) . . . . ?
C31 C33 C34 C35 -178.23(13) . . . . ?
C31 C33 C34 C36 -0.6(2) . . . . ?
C32 C31 C33 C34 176.59(13) . . . . ?
C33 C34 C36 C37 0.6(2) . . . . ?
C34 C36 C37 C30 1.5(2) . . . . ?
C34 C36 C37 C38 -175.34(13) . . . . ?
C35 C34 C36 C37 178.27(13) . . . . ?
C37 C30 C31 C32 -174.26(13) . . . . ?
C37 C30 C31 C33 4.0(2) . . . . ?
C39 Fe1 C8 C9 -90.20(12) . . . . ?
C39 Fe1 C8 C13 84.38(12) . . . . ?
C39 C40 C42 C43 -1.3(2) . . . . ?
C40 C39 C46 C45 -3.23(19) . . . . ?
C40 C39 C46 C47 177.70(12) . . . . ?
C40 C42 C43 C44 173.53(13) . . . . ?
C40 C42 C43 C45 -2.8(2) . . . . ?
C41 C40 C42 C43 177.83(13) . . . . ?
C42 C43 C45 C46 3.9(2) . . . . ?
C43 C45 C46 C39 -0.9(2) . . . . ?
C43 C45 C46 C47 178.12(12) . . . . ?
C44 C43 C45 C46 -172.48(13) . . . . ?
C46 C39 C40 C41 -174.86(12) . . . . ?
C46 C39 C40 C42 4.26(19) . . . . ?
C52 Si1 O1 Si2 123.3(3) . . . . ?
C53 Si1 O1 Si2 -118.6(2) . . . . ?
C54 Si2 O1 Si1 143.4(3) . . . . ?
C55 Si2 O1 Si1 -97.9(3) . . . . ?
C51 Si1 O1 Si2 15.6(11) . . . . ?
C56 Si2 O1 Si1 12.7(13) . . . . ?
C51A Si1 O1 Si2 -3.7(9) . . . . ?
C56A Si2 O1 Si1 29.3(7) . . . . ?


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

data_ed02m
_database_code_depnum_ccdc_archive 'CCDC 2177570'
loop_
_audit_author_name
_audit_author_address
'Alison Fout'
;University of Illinois at Urbana Champaign 
United States of America
;
_audit_update_record             
;
2022-06-06 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-05
_audit_creation_method           
; 
Olex2 1.5 
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) 
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
; 
? 
;

_chemical_formula_moiety         'C65 H59 Fe N4 P, C7 H8, 2[C7H8]'
_chemical_formula_sum            'C72 H67 Fe N4 P'
_chemical_formula_structural     ?
_chemical_formula_weight         1075.11
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_chemical_compound_source        ?

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

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

_cell_length_a                   12.8919(5)
_cell_length_b                   13.2891(5)
_cell_length_c                   21.1112(7)
_cell_angle_alpha                74.3660(10)
_cell_angle_beta                 76.4280(10)
_cell_angle_gamma                89.3590(10)
_cell_volume                     3380.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46147
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0240
0.00 0.00 -1.00 0.0280
2.00 0.00 -1.00 0.0490
-2.00 0.00 1.00 0.0660
0.00 -2.00 -1.00 0.1760
0.00 2.00 1.00 0.1250

_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.056
_exptl_crystal_id                ed02m

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 0 3) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2019). Ten frame series 
were integrated and filtered for statistical outliers using SAINT v8.40B 
(Bruker, 2019) then corrected for absorption by multi-scan methods using SADABS 
v2016/2 (Krause et al., 2015). No decay correction was applied. 
;

_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16799

_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         2.064
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'photon counter area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_wavelength_id  ed02m
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14398
_reflns_number_total             16799
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
 
 Structure factors included contributions from the .fab file. 
 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'

_computing_data_reduction        
; 
SAINT V8.40B, XPREP v2014/2, (Bruker, 2019), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'

_computing_structure_solution    'SHELXT-2018-2 (Sheldrick, 2015b)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         16799
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+1.3735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1006
_refine_ls_abs_structure_details ?
_refine_special_details          
; 
Structure was phased by intrinsic phasing (Sheldrick, 2008 & 2015, 2015). 
Systematic conditions suggested the unambiguous space group P-1. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F². The final difference 
Fourier map had no significant features. A final analysis of variance 
between observed and calculated structure factors showed little 
dependence on amplitude and resolution. 
;

_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Aromatic/amide H refined with riding coordinates: 
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C16(H16), 
 C17(H17), C18(H18), C19(H19), C24(H24), C27(H27), C33(H33), C36(H36), C42(H42), 
  C45(H45), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), 
 C56(H56), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62), C63(H63), C64(H64), 
  C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C72(H72) 
2.b Idealised Me refined as rotating group: 
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C32(H32A,H32B, 
 H32C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C44(H44A,H44B,H44C), C47(H47A, 
 H47B,H47C), C71(H71A,H71B,H71C) 
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.65042(2) 0.70077(2) 0.67115(2) 0.01529(5) Uani 1 1 d . . . . .
H41A H 0.7445(15) 0.6175(15) 0.7234(9) 0.036(5) Uiso 1 1 d . . . . .
P1 P 0.79568(2) 0.81001(2) 0.60445(2) 0.01611(7) Uani 1 1 d . . . . .
N1 N 0.70710(9) 0.51969(8) 0.59972(5) 0.0179(2) Uani 1 1 d . . . . .
N2 N 0.61657(8) 0.64911(8) 0.55622(5) 0.0173(2) Uani 1 1 d . . . . .
N3 N 0.51982(9) 0.86710(8) 0.69075(6) 0.0197(2) Uani 1 1 d . . . . .
N4 N 0.58232(9) 0.82302(9) 0.78130(6) 0.0215(2) Uani 1 1 d . . . . .
C1 C 0.66487(10) 0.61197(9) 0.60998(6) 0.0167(2) Uani 1 1 d . . . . .
C2 C 0.68855(10) 0.50282(10) 0.54051(6) 0.0190(2) Uani 1 1 d . . . . .
C3 C 0.71878(11) 0.42353(11) 0.50980(7) 0.0242(3) Uani 1 1 d . . . . .
H3 H 0.757851 0.367268 0.529095 0.029 Uiso 1 1 calc R U . . .
C4 C 0.68952(12) 0.42985(11) 0.44963(7) 0.0260(3) Uani 1 1 d . . . . .
H4 H 0.708422 0.376558 0.427415 0.031 Uiso 1 1 calc R U . . .
C5 C 0.63274(11) 0.51328(11) 0.42121(7) 0.0253(3) Uani 1 1 d . . . . .
H5 H 0.613993 0.515545 0.379955 0.030 Uiso 1 1 calc R U . . .
C6 C 0.60317(11) 0.59270(11) 0.45178(7) 0.0212(3) Uani 1 1 d . . . . .
H6 H 0.565187 0.649617 0.432093 0.025 Uiso 1 1 calc R U . . .
C7 C 0.63129(10) 0.58581(10) 0.51241(6) 0.0181(2) Uani 1 1 d . . . . .
C8 C 0.56821(10) 0.77233(10) 0.61374(6) 0.0177(2) Uani 1 1 d . . . . .
C9 C 0.55876(10) 0.73984(9) 0.55778(6) 0.0178(2) Uani 1 1 d . . . . .
C10 C 0.49242(11) 0.78749(10) 0.51651(7) 0.0220(3) Uani 1 1 d . . . . .
H10 H 0.487377 0.765068 0.478186 0.026 Uiso 1 1 calc R U . . .
C11 C 0.43327(11) 0.86960(11) 0.53325(7) 0.0243(3) Uani 1 1 d . . . . .
H11 H 0.388380 0.903766 0.505169 0.029 Uiso 1 1 calc R U . . .
C12 C 0.43810(11) 0.90285(10) 0.58977(7) 0.0228(3) Uani 1 1 d . . . . .
H12 H 0.396415 0.957821 0.600920 0.027 Uiso 1 1 calc R U . . .
C13 C 0.50581(10) 0.85298(10) 0.62919(7) 0.0189(2) Uani 1 1 d . . . . .
C14 C 0.58765(10) 0.79809(10) 0.72119(6) 0.0186(2) Uani 1 1 d . . . . .
C15 C 0.47877(11) 0.93626(11) 0.72816(7) 0.0231(3) Uani 1 1 d . . . . .
C16 C 0.41601(12) 1.02199(12) 0.71676(8) 0.0300(3) Uani 1 1 d . . . . .
H16 H 0.390904 1.044091 0.676595 0.036 Uiso 1 1 calc R U . . .
C17 C 0.39179(14) 1.07383(13) 0.76717(9) 0.0380(4) Uani 1 1 d . . . . .
H17 H 0.349401 1.132993 0.760948 0.046 Uiso 1 1 calc R U . . .
C18 C 0.42765(14) 1.04182(14) 0.82637(9) 0.0402(4) Uani 1 1 d . . . . .
H18 H 0.407925 1.078578 0.859876 0.048 Uiso 1 1 calc R U . . .
C19 C 0.49160(13) 0.95732(13) 0.83743(8) 0.0337(3) Uani 1 1 d . . . . .
H19 H 0.516317 0.935173 0.877743 0.040 Uiso 1 1 calc R U . . .
C20 C 0.51775(11) 0.90665(11) 0.78666(7) 0.0243(3) Uani 1 1 d . . . . .
C21 C 0.62808(11) 0.76486(10) 0.83495(7) 0.0218(3) Uani 1 1 d . . . . .
C22 C 0.73222(11) 0.79057(11) 0.83578(7) 0.0245(3) Uani 1 1 d . . . . .
C23 C 0.79297(13) 0.88795(12) 0.78770(8) 0.0318(3) Uani 1 1 d . . . . .
H23A H 0.775345 0.900321 0.743624 0.048 Uiso 1 1 calc R U . . .
H23B H 0.869869 0.879191 0.782180 0.048 Uiso 1 1 calc R U . . .
H23C H 0.773308 0.947813 0.805946 0.048 Uiso 1 1 calc R U . . .
C24 C 0.77701(12) 0.72586(12) 0.88509(8) 0.0298(3) Uani 1 1 d . . . . .
H24 H 0.849105 0.740046 0.885011 0.036 Uiso 1 1 calc R U . . .
C25 C 0.71884(14) 0.64104(13) 0.93441(8) 0.0329(3) Uani 1 1 d . . . . .
C26 C 0.76920(17) 0.56906(16) 0.98614(10) 0.0492(5) Uani 1 1 d . . . . .
H26A H 0.773430 0.499473 0.978426 0.074 Uiso 1 1 calc R U . . .
H26B H 0.725572 0.563763 1.031801 0.074 Uiso 1 1 calc R U . . .
H26C H 0.841254 0.597263 0.981728 0.074 Uiso 1 1 calc R U . . .
C27 C 0.61234(13) 0.62401(12) 0.93535(8) 0.0317(3) Uani 1 1 d . . . . .
H27 H 0.570682 0.569213 0.970651 0.038 Uiso 1 1 calc R U . . .
C28 C 0.56469(12) 0.68438(11) 0.88643(7) 0.0263(3) Uani 1 1 d . . . . .
C29 C 0.44911(12) 0.66391(13) 0.88897(8) 0.0322(3) Uani 1 1 d . . . . .
H29A H 0.413267 0.730049 0.882809 0.048 Uiso 1 1 calc R U . . .
H29B H 0.414538 0.616018 0.932984 0.048 Uiso 1 1 calc R U . . .
H29C H 0.444191 0.632331 0.852768 0.048 Uiso 1 1 calc R U . . .
C30 C 0.74426(11) 0.43692(10) 0.64818(6) 0.0191(2) Uani 1 1 d . . . . .
C31 C 0.66952(11) 0.35855(10) 0.69215(7) 0.0210(3) Uani 1 1 d . . . . .
C32 C 0.55481(11) 0.35687(11) 0.68825(7) 0.0256(3) Uani 1 1 d . . . . .
H32A H 0.525114 0.424057 0.691371 0.038 Uiso 1 1 calc R U . . .
H32B H 0.513948 0.300412 0.725768 0.038 Uiso 1 1 calc R U . . .
H32C H 0.550469 0.345028 0.645067 0.038 Uiso 1 1 calc R U . . .
C33 C 0.70520(12) 0.27866(11) 0.73892(7) 0.0259(3) Uani 1 1 d . . . . .
H33 H 0.654909 0.226289 0.770220 0.031 Uiso 1 1 calc R U . . .
C34 C 0.81187(13) 0.27354(11) 0.74099(7) 0.0275(3) Uani 1 1 d . . . . .
C35 C 0.84943(16) 0.18378(13) 0.79004(9) 0.0414(4) Uani 1 1 d . . . . .
H35A H 0.902989 0.210426 0.808507 0.062 Uiso 1 1 calc R U . . .
H35B H 0.881134 0.132678 0.766306 0.062 Uiso 1 1 calc R U . . .
H35C H 0.788499 0.150057 0.827102 0.062 Uiso 1 1 calc R U . . .
C36 C 0.88481(12) 0.34958(11) 0.69410(7) 0.0255(3) Uani 1 1 d . . . . .
H36 H 0.958446 0.345266 0.694027 0.031 Uiso 1 1 calc R U . . .
C37 C 0.85313(11) 0.43206(10) 0.64715(7) 0.0219(3) Uani 1 1 d . . . . .
C38 C 0.93550(12) 0.51164(12) 0.59679(8) 0.0297(3) Uani 1 1 d . . . . .
H38A H 0.927014 0.518349 0.550925 0.045 Uiso 1 1 calc R U . . .
H38B H 1.007190 0.488939 0.599824 0.045 Uiso 1 1 calc R U . . .
H38C H 0.925933 0.579452 0.606831 0.045 Uiso 1 1 calc R U . . .
C39 C 0.54386(10) 0.59298(10) 0.73767(6) 0.0184(2) Uani 1 1 d . . . . .
C40 C 0.60155(11) 0.53005(10) 0.78059(7) 0.0206(2) Uani 1 1 d . . . . .
C41 C 0.71844(11) 0.56093(11) 0.76848(7) 0.0221(3) Uani 1 1 d . . . . .
H41B H 0.7348(14) 0.5863(14) 0.8048(9) 0.029(4) Uiso 1 1 d . . . . .
H41C H 0.7643(16) 0.5020(16) 0.7670(10) 0.043(5) Uiso 1 1 d . . . . .
C42 C 0.55438(12) 0.44195(11) 0.83186(7) 0.0244(3) Uani 1 1 d . . . . .
H42 H 0.595903 0.401065 0.859953 0.029 Uiso 1 1 calc R U . . .
C43 C 0.44695(12) 0.41321(11) 0.84234(7) 0.0261(3) Uani 1 1 d . . . . .
C44 C 0.39745(14) 0.31243(12) 0.89350(8) 0.0361(4) Uani 1 1 d . . . . .
H44A H 0.320700 0.307629 0.896073 0.054 Uiso 1 1 calc R U . . .
H44B H 0.408348 0.311427 0.938071 0.054 Uiso 1 1 calc R U . . .
H44C H 0.431199 0.252865 0.879550 0.054 Uiso 1 1 calc R U . . .
C45 C 0.38836(11) 0.47752(11) 0.80181(7) 0.0246(3) Uani 1 1 d . . . . .
H45 H 0.314288 0.460388 0.809440 0.030 Uiso 1 1 calc R U . . .
C46 C 0.43440(11) 0.56687(10) 0.75000(7) 0.0211(3) Uani 1 1 d . . . . .
C47 C 0.36312(11) 0.63214(11) 0.70949(8) 0.0258(3) Uani 1 1 d . . . . .
H47A H 0.291493 0.597511 0.723262 0.039 Uiso 1 1 calc R U . . .
H47B H 0.392921 0.639951 0.661134 0.039 Uiso 1 1 calc R U . . .
H47C H 0.358674 0.701335 0.717792 0.039 Uiso 1 1 calc R U . . .
C48 C 0.81503(10) 0.82971(10) 0.51224(6) 0.0187(2) Uani 1 1 d . . . . .
C49 C 0.80449(11) 0.92546(11) 0.46726(7) 0.0230(3) Uani 1 1 d . . . . .
H49 H 0.792020 0.985830 0.483317 0.028 Uiso 1 1 calc R U . . .
C50 C 0.81200(12) 0.93379(12) 0.39904(7) 0.0278(3) Uani 1 1 d . . . . .
H50 H 0.804898 0.999678 0.369047 0.033 Uiso 1 1 calc R U . . .
C51 C 0.82978(11) 0.84645(13) 0.37473(7) 0.0282(3) Uani 1 1 d . . . . .
H51 H 0.832955 0.851905 0.328508 0.034 Uiso 1 1 calc R U . . .
C52 C 0.84289(11) 0.75115(12) 0.41838(7) 0.0263(3) Uani 1 1 d . . . . .
H52 H 0.856751 0.691303 0.401886 0.032 Uiso 1 1 calc R U . . .
C53 C 0.83575(10) 0.74322(11) 0.48615(7) 0.0220(3) Uani 1 1 d . . . . .
H53 H 0.845128 0.677558 0.515569 0.026 Uiso 1 1 calc R U . . .
C54 C 0.92952(10) 0.77549(10) 0.61704(7) 0.0190(2) Uani 1 1 d . . . . .
C55 C 1.02111(11) 0.79516(10) 0.56384(7) 0.0224(3) Uani 1 1 d . . . . .
H55 H 1.014587 0.817771 0.518325 0.027 Uiso 1 1 calc R U . . .
C56 C 1.12185(11) 0.78183(11) 0.57711(8) 0.0277(3) Uani 1 1 d . . . . .
H56 H 1.183669 0.794140 0.540603 0.033 Uiso 1 1 calc R U . . .
C57 C 1.13247(12) 0.75069(12) 0.64331(8) 0.0309(3) Uani 1 1 d . . . . .
H57 H 1.201501 0.743741 0.652172 0.037 Uiso 1 1 calc R U . . .
C58 C 1.04227(12) 0.72970(12) 0.69654(8) 0.0293(3) Uani 1 1 d . . . . .
H58 H 1.049404 0.707403 0.741935 0.035 Uiso 1 1 calc R U . . .
C59 C 0.94120(11) 0.74124(10) 0.68360(7) 0.0231(3) Uani 1 1 d . . . . .
H59 H 0.879571 0.725736 0.720292 0.028 Uiso 1 1 calc R U . . .
C60 C 0.80317(10) 0.94778(10) 0.60750(6) 0.0181(2) Uani 1 1 d . . . . .
C61 C 0.89345(10) 0.99456(10) 0.61638(7) 0.0209(2) Uani 1 1 d . . . . .
H61 H 0.955281 0.955822 0.619612 0.025 Uiso 1 1 calc R U . . .
C62 C 0.89349(11) 1.09712(11) 0.62051(7) 0.0237(3) Uani 1 1 d . . . . .
H62 H 0.955438 1.127742 0.626542 0.028 Uiso 1 1 calc R U . . .
C63 C 0.80462(11) 1.15521(10) 0.61596(7) 0.0238(3) Uani 1 1 d . . . . .
H63 H 0.804940 1.225000 0.619445 0.029 Uiso 1 1 calc R U . . .
C64 C 0.71477(11) 1.11039(11) 0.60622(7) 0.0237(3) Uani 1 1 d . . . . .
H64 H 0.653464 1.149843 0.602669 0.028 Uiso 1 1 calc R U . . .
C65 C 0.71438(10) 1.00794(10) 0.60168(7) 0.0202(2) Uani 1 1 d . . . . .
H65 H 0.652847 0.978337 0.594501 0.024 Uiso 1 1 calc R U . . .
C66 C 0.69256(16) 0.10684(15) 0.98216(9) 0.0416(4) Uani 1 1 d . . . . .
C67 C 0.65049(16) 0.02693(16) 0.96347(9) 0.0463(4) Uani 1 1 d . . . . .
H67 H 0.592627 0.039784 0.942113 0.056 Uiso 1 1 calc R U . . .
C68 C 0.77563(19) 0.08609(18) 1.01313(11) 0.0578(6) Uani 1 1 d . . . . .
H68 H 0.805376 0.139661 1.026655 0.069 Uiso 1 1 calc R U . . .
C69 C 0.69088(19) -0.07038(16) 0.97524(11) 0.0552(5) Uani 1 1 d . . . . .
H69 H 0.660668 -0.124218 0.962186 0.066 Uiso 1 1 calc R U . . .
C70 C 0.77390(19) -0.09031(17) 1.00548(13) 0.0671(7) Uani 1 1 d . . . . .
H70 H 0.802356 -0.157585 1.013201 0.081 Uiso 1 1 calc R U . . .
C71 C 0.6469(3) 0.21290(19) 0.96810(13) 0.0740(7) Uani 1 1 d . . . . .
H71A H 0.651751 0.239891 0.919424 0.111 Uiso 1 1 calc R U . . .
H71B H 0.687359 0.260853 0.982654 0.111 Uiso 1 1 calc R U . . .
H71C H 0.571854 0.207125 0.993064 0.111 Uiso 1 1 calc R U . . .
C72 C 0.81656(19) -0.0116(2) 1.02490(15) 0.0755(8) Uani 1 1 d . . . . .
H72 H 0.874231 -0.024970 1.046405 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 H41A 1.963(19) . ?
Fe1 P1 2.3062(4) . ?
Fe1 C1 1.9491(12) . ?
Fe1 C8 1.8591(13) . ?
Fe1 C14 1.9378(13) . ?
Fe1 C39 1.9914(13) . ?
P1 C48 1.8491(13) . ?
P1 C54 1.8412(13) . ?
P1 C60 1.8537(13) . ?
N1 C1 1.3856(15) . ?
N1 C2 1.4010(16) . ?
N1 C30 1.4483(16) . ?
N2 C1 1.3937(16) . ?
N2 C7 1.3901(16) . ?
N2 C9 1.4142(16) . ?
N3 C13 1.4140(17) . ?
N3 C14 1.3952(16) . ?
N3 C15 1.3902(16) . ?
N4 C14 1.3821(16) . ?
N4 C20 1.3942(17) . ?
N4 C21 1.4353(17) . ?
C2 C3 1.3867(18) . ?
C2 C7 1.3955(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3890(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3851(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.3900(18) . ?
C8 C9 1.3929(17) . ?
C8 C13 1.3959(17) . ?
C9 C10 1.3900(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3999(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.3873(18) . ?
C15 C16 1.3906(19) . ?
C15 C20 1.399(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.3894(19) . ?
C21 C22 1.3942(19) . ?
C21 C28 1.4032(19) . ?
C22 C23 1.503(2) . ?
C22 C24 1.395(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.392(2) . ?
C25 C26 1.512(2) . ?
C25 C27 1.389(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.388(2) . ?
C28 C29 1.504(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.3986(19) . ?
C30 C37 1.3996(18) . ?
C31 C32 1.5010(19) . ?
C31 C33 1.3968(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.386(2) . ?
C34 C35 1.512(2) . ?
C34 C36 1.389(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.3948(19) . ?
C37 C38 1.505(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.4026(18) . ?
C39 C46 1.4033(18) . ?
C40 C41 1.5104(19) . ?
C40 C42 1.3914(18) . ?
C41 H41A 1.026(19) . ?
C41 H41B 0.982(18) . ?
C41 H41C 0.98(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(2) . ?
C43 C44 1.511(2) . ?
C43 C45 1.389(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.4034(19) . ?
C46 C47 1.5098(19) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.3945(18) . ?
C48 C53 1.4003(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.3946(19) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.3870(19) . ?
C53 H53 0.9500 . ?
C54 C55 1.3965(18) . ?
C54 C59 1.3991(18) . ?
C55 H55 0.9500 . ?
C55 C56 1.3912(19) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.385(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.3913(19) . ?
C59 H59 0.9500 . ?
C60 C61 1.3991(17) . ?
C60 C65 1.3990(18) . ?
C61 H61 0.9500 . ?
C61 C62 1.3890(18) . ?
C62 H62 0.9500 . ?
C62 C63 1.382(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.3901(19) . ?
C64 H64 0.9500 . ?
C64 C65 1.3905(18) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(3) . ?
C66 C68 1.369(3) . ?
C66 C71 1.503(3) . ?
C67 H67 0.9500 . ?
C67 C69 1.370(3) . ?
C68 H68 0.9500 . ?
C68 C72 1.378(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.359(4) . ?
C70 H70 0.9500 . ?
C70 C72 1.384(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 H41A 89.5(6) . . ?
C1 Fe1 H41A 93.0(5) . . ?
C1 Fe1 P1 93.24(4) . . ?
C1 Fe1 C39 87.55(5) . . ?
C8 Fe1 H41A 173.3(5) . . ?
C8 Fe1 P1 88.82(4) . . ?
C8 Fe1 C1 80.72(5) . . ?
C8 Fe1 C14 80.43(5) . . ?
C8 Fe1 C39 101.48(5) . . ?
C14 Fe1 H41A 106.2(5) . . ?
C14 Fe1 P1 95.87(4) . . ?
C14 Fe1 C1 158.84(5) . . ?
C14 Fe1 C39 86.88(5) . . ?
C39 Fe1 H41A 80.2(6) . . ?
C39 Fe1 P1 169.66(4) . . ?
C48 P1 Fe1 114.96(4) . . ?
C48 P1 C60 100.30(6) . . ?
C54 P1 Fe1 118.62(4) . . ?
C54 P1 C48 102.15(6) . . ?
C54 P1 C60 97.85(6) . . ?
C60 P1 Fe1 119.65(4) . . ?
C1 N1 C2 111.01(10) . . ?
C1 N1 C30 126.99(10) . . ?
C2 N1 C30 120.65(10) . . ?
C1 N2 C9 115.18(10) . . ?
C7 N2 C1 112.51(10) . . ?
C7 N2 C9 132.24(11) . . ?
C14 N3 C13 114.75(10) . . ?
C15 N3 C13 132.89(11) . . ?
C15 N3 C14 112.35(11) . . ?
C14 N4 C20 111.47(11) . . ?
C14 N4 C21 125.01(11) . . ?
C20 N4 C21 123.25(11) . . ?
N1 C1 Fe1 142.40(9) . . ?
N1 C1 N2 103.60(10) . . ?
N2 C1 Fe1 114.00(8) . . ?
C3 C2 N1 130.88(12) . . ?
C3 C2 C7 121.73(12) . . ?
C7 C2 N1 107.38(11) . . ?
C2 C3 H3 121.4 . . ?
C2 C3 C4 117.19(12) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.14(13) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.56(12) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 121.3 . . ?
C5 C6 C7 117.35(12) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C2 105.44(11) . . ?
C6 C7 N2 133.52(12) . . ?
C6 C7 C2 121.02(12) . . ?
C9 C8 Fe1 120.67(9) . . ?
C9 C8 C13 118.01(11) . . ?
C13 C8 Fe1 121.00(10) . . ?
C8 C9 N2 109.23(11) . . ?
C10 C9 N2 128.49(12) . . ?
C10 C9 C8 121.97(12) . . ?
C9 C10 H10 121.1 . . ?
C9 C10 C11 117.83(12) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.14(12) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.78(12) . . ?
C13 C12 H12 121.1 . . ?
C8 C13 N3 108.94(11) . . ?
C12 C13 N3 128.72(12) . . ?
C12 C13 C8 122.23(12) . . ?
N3 C14 Fe1 114.86(9) . . ?
N4 C14 Fe1 141.60(10) . . ?
N4 C14 N3 103.47(10) . . ?
N3 C15 C16 133.59(14) . . ?
N3 C15 C20 105.42(12) . . ?
C16 C15 C20 120.95(13) . . ?
C15 C16 H16 121.7 . . ?
C15 C16 C17 116.66(15) . . ?
C17 C16 H16 121.7 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.17(15) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.31(15) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 121.6 . . ?
C18 C19 C20 116.72(15) . . ?
C20 C19 H19 121.6 . . ?
N4 C20 C15 107.18(11) . . ?
C19 C20 N4 130.69(14) . . ?
C19 C20 C15 122.12(14) . . ?
C22 C21 N4 119.93(12) . . ?
C22 C21 C28 121.73(13) . . ?
C28 C21 N4 118.33(12) . . ?
C21 C22 C23 121.48(13) . . ?
C21 C22 C24 117.94(13) . . ?
C24 C22 C23 120.51(13) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24 119.1 . . ?
C25 C24 C22 121.72(14) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 121.35(16) . . ?
C27 C25 C24 118.29(14) . . ?
C27 C25 C26 120.36(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27 118.9 . . ?
C28 C27 C25 122.21(14) . . ?
C28 C27 H27 118.9 . . ?
C21 C28 C29 121.48(14) . . ?
C27 C28 C21 117.66(14) . . ?
C27 C28 C29 120.86(14) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N1 117.99(11) . . ?
C31 C30 C37 121.42(12) . . ?
C37 C30 N1 120.43(12) . . ?
C30 C31 C32 121.70(12) . . ?
C33 C31 C30 118.07(13) . . ?
C33 C31 C32 120.19(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33 119.0 . . ?
C34 C33 C31 121.92(13) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C35 121.00(15) . . ?
C33 C34 C36 118.40(13) . . ?
C36 C34 C35 120.49(14) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36 119.0 . . ?
C34 C36 C37 121.95(13) . . ?
C37 C36 H36 119.0 . . ?
C30 C37 C38 122.05(12) . . ?
C36 C37 C30 118.07(13) . . ?
C36 C37 C38 119.88(13) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Fe1 105.28(9) . . ?
C40 C39 C46 117.58(12) . . ?
C46 C39 Fe1 137.14(10) . . ?
C39 C40 C41 117.22(11) . . ?
C42 C40 C39 121.96(12) . . ?
C42 C40 C41 120.81(12) . . ?
H41A C41 H41B 108.5(14) . . ?
H41A C41 H41C 107.3(15) . . ?
C40 C41 H41A 111.1(10) . . ?
C40 C41 H41B 113.3(10) . . ?
C40 C41 H41C 112.7(12) . . ?
H41B C41 H41C 103.5(15) . . ?
C40 C42 H42 119.7 . . ?
C43 C42 C40 120.60(13) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 121.00(14) . . ?
C45 C43 C42 117.71(12) . . ?
C45 C43 C44 121.21(14) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45 118.8 . . ?
C43 C45 C46 122.50(13) . . ?
C46 C45 H45 118.8 . . ?
C39 C46 C45 119.55(12) . . ?
C39 C46 C47 122.26(12) . . ?
C45 C46 C47 118.19(12) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 P1 123.48(10) . . ?
C49 C48 C53 117.68(12) . . ?
C53 C48 P1 118.74(10) . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.90(13) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.37(13) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.51(13) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 119.95(13) . . ?
C53 C52 H52 120.0 . . ?
C48 C53 H53 119.2 . . ?
C52 C53 C48 121.56(13) . . ?
C52 C53 H53 119.2 . . ?
C55 C54 P1 122.84(10) . . ?
C55 C54 C59 118.70(12) . . ?
C59 C54 P1 117.88(10) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.39(13) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.32(14) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.88(13) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.07(14) . . ?
C59 C58 H58 120.0 . . ?
C54 C59 H59 119.7 . . ?
C58 C59 C54 120.59(13) . . ?
C58 C59 H59 119.7 . . ?
C61 C60 P1 122.99(10) . . ?
C65 C60 P1 118.97(10) . . ?
C65 C60 C61 118.04(12) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.60(12) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.88(13) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 120.4 . . ?
C62 C63 C64 119.25(12) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.17(12) . . ?
C65 C64 H64 119.9 . . ?
C60 C65 H65 119.5 . . ?
C64 C65 C60 121.04(12) . . ?
C64 C65 H65 119.5 . . ?
C67 C66 C71 119.8(2) . . ?
C68 C66 C67 118.24(19) . . ?
C68 C66 C71 121.9(2) . . ?
C66 C67 H67 119.4 . . ?
C69 C67 C66 121.1(2) . . ?
C69 C67 H67 119.4 . . ?
C66 C68 H68 119.6 . . ?
C66 C68 C72 120.8(2) . . ?
C72 C68 H68 119.6 . . ?
C67 C69 H69 119.8 . . ?
C70 C69 C67 120.4(2) . . ?
C70 C69 H69 119.8 . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C72 119.3(2) . . ?
C72 C70 H70 120.3 . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 C70 120.2(2) . . ?
C68 C72 H72 119.9 . . ?
C70 C72 H72 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 C48 C49 113.74(11) . . . . ?
Fe1 P1 C48 C53 -62.69(11) . . . . ?
Fe1 P1 C54 C55 144.68(10) . . . . ?
Fe1 P1 C54 C59 -44.13(11) . . . . ?
Fe1 P1 C60 C61 130.13(10) . . . . ?
Fe1 P1 C60 C65 -48.93(12) . . . . ?
Fe1 C8 C9 N2 1.54(14) . . . . ?
Fe1 C8 C9 C10 175.72(10) . . . . ?
Fe1 C8 C13 N3 1.02(15) . . . . ?
Fe1 C8 C13 C12 -175.47(10) . . . . ?
Fe1 C39 C40 C41 2.77(13) . . . . ?
Fe1 C39 C40 C42 -176.49(11) . . . . ?
Fe1 C39 C46 C45 176.05(10) . . . . ?
Fe1 C39 C46 C47 -4.3(2) . . . . ?
P1 Fe1 C8 C9 90.27(10) . . . . ?
P1 Fe1 C8 C13 -96.34(10) . . . . ?
P1 C48 C49 C50 -175.06(11) . . . . ?
P1 C48 C53 C52 174.99(10) . . . . ?
P1 C54 C55 C56 170.49(11) . . . . ?
P1 C54 C59 C58 -169.89(11) . . . . ?
P1 C60 C61 C62 -177.89(10) . . . . ?
P1 C60 C65 C64 177.57(10) . . . . ?
N1 C2 C3 C4 -178.73(14) . . . . ?
N1 C2 C7 N2 -0.58(14) . . . . ?
N1 C2 C7 C6 178.24(12) . . . . ?
N1 C30 C31 C32 2.22(18) . . . . ?
N1 C30 C31 C33 180.00(11) . . . . ?
N1 C30 C37 C36 -178.79(11) . . . . ?
N1 C30 C37 C38 0.40(19) . . . . ?
N2 C9 C10 C11 172.23(13) . . . . ?
N3 C15 C16 C17 -179.14(15) . . . . ?
N3 C15 C20 N4 1.39(15) . . . . ?
N3 C15 C20 C19 -178.74(14) . . . . ?
N4 C21 C22 C23 9.3(2) . . . . ?
N4 C21 C22 C24 -173.97(12) . . . . ?
N4 C21 C28 C27 175.54(12) . . . . ?
N4 C21 C28 C29 -4.61(19) . . . . ?
C1 Fe1 C8 C9 -3.20(10) . . . . ?
C1 Fe1 C8 C13 170.19(11) . . . . ?
C1 N1 C2 C3 177.85(14) . . . . ?
C1 N1 C2 C7 -0.93(14) . . . . ?
C1 N1 C30 C31 87.18(16) . . . . ?
C1 N1 C30 C37 -97.50(15) . . . . ?
C1 N2 C7 C2 1.92(14) . . . . ?
C1 N2 C7 C6 -176.69(14) . . . . ?
C1 N2 C9 C8 2.06(15) . . . . ?
C1 N2 C9 C10 -171.64(13) . . . . ?
C2 N1 C1 Fe1 -178.73(12) . . . . ?
C2 N1 C1 N2 2.00(13) . . . . ?
C2 N1 C30 C31 -78.27(15) . . . . ?
C2 N1 C30 C37 97.05(15) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C3 C2 C7 N2 -179.49(12) . . . . ?
C3 C2 C7 C6 -0.7(2) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C4 C5 C6 C7 -0.6(2) . . . . ?
C5 C6 C7 N2 179.44(13) . . . . ?
C5 C6 C7 C2 1.01(19) . . . . ?
C7 N2 C1 Fe1 178.06(8) . . . . ?
C7 N2 C1 N1 -2.42(14) . . . . ?
C7 N2 C9 C8 178.80(12) . . . . ?
C7 N2 C9 C10 5.1(2) . . . . ?
C7 C2 C3 C4 -0.1(2) . . . . ?
C8 C9 C10 C11 -0.7(2) . . . . ?
C9 N2 C1 Fe1 -4.56(13) . . . . ?
C9 N2 C1 N1 174.96(10) . . . . ?
C9 N2 C7 C2 -174.88(12) . . . . ?
C9 N2 C7 C6 6.5(2) . . . . ?
C9 C8 C13 N3 174.58(11) . . . . ?
C9 C8 C13 C12 -1.90(19) . . . . ?
C9 C10 C11 C12 -1.0(2) . . . . ?
C10 C11 C12 C13 1.2(2) . . . . ?
C11 C12 C13 N3 -175.46(13) . . . . ?
C11 C12 C13 C8 0.3(2) . . . . ?
C13 N3 C14 Fe1 1.54(14) . . . . ?
C13 N3 C14 N4 -176.20(10) . . . . ?
C13 N3 C15 C16 -6.0(3) . . . . ?
C13 N3 C15 C20 176.45(13) . . . . ?
C13 C8 C9 N2 -172.05(11) . . . . ?
C13 C8 C9 C10 2.14(19) . . . . ?
C14 Fe1 C8 C9 -173.57(11) . . . . ?
C14 Fe1 C8 C13 -0.18(10) . . . . ?
C14 N3 C13 C8 -1.58(15) . . . . ?
C14 N3 C13 C12 174.61(13) . . . . ?
C14 N3 C15 C16 174.45(15) . . . . ?
C14 N3 C15 C20 -3.06(15) . . . . ?
C14 N4 C20 C15 0.69(15) . . . . ?
C14 N4 C20 C19 -179.16(15) . . . . ?
C14 N4 C21 C22 90.60(16) . . . . ?
C14 N4 C21 C28 -90.86(16) . . . . ?
C15 N3 C13 C8 178.92(13) . . . . ?
C15 N3 C13 C12 -4.9(2) . . . . ?
C15 N3 C14 Fe1 -178.86(9) . . . . ?
C15 N3 C14 N4 3.40(14) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C15 C20 N4 -176.51(13) . . . . ?
C16 C15 C20 C19 3.4(2) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 N4 177.55(15) . . . . ?
C18 C19 C20 C15 -2.3(2) . . . . ?
C20 N4 C14 Fe1 -179.14(12) . . . . ?
C20 N4 C14 N3 -2.44(14) . . . . ?
C20 N4 C21 C22 -95.81(16) . . . . ?
C20 N4 C21 C28 82.73(16) . . . . ?
C20 C15 C16 C17 -1.9(2) . . . . ?
C21 N4 C14 Fe1 -4.9(2) . . . . ?
C21 N4 C14 N3 171.80(12) . . . . ?
C21 N4 C20 C15 -173.67(12) . . . . ?
C21 N4 C20 C19 6.5(2) . . . . ?
C21 C22 C24 C25 -3.2(2) . . . . ?
C22 C21 C28 C27 -5.9(2) . . . . ?
C22 C21 C28 C29 173.90(13) . . . . ?
C22 C24 C25 C26 177.81(15) . . . . ?
C22 C24 C25 C27 -2.5(2) . . . . ?
C23 C22 C24 C25 173.60(14) . . . . ?
C24 C25 C27 C28 4.2(2) . . . . ?
C25 C27 C28 C21 -0.1(2) . . . . ?
C25 C27 C28 C29 -179.94(14) . . . . ?
C26 C25 C27 C28 -176.10(15) . . . . ?
C28 C21 C22 C23 -169.22(13) . . . . ?
C28 C21 C22 C24 7.5(2) . . . . ?
C30 N1 C1 Fe1 14.7(2) . . . . ?
C30 N1 C1 N2 -164.62(11) . . . . ?
C30 N1 C2 C3 -14.6(2) . . . . ?
C30 N1 C2 C7 166.66(11) . . . . ?
C30 C31 C33 C34 -2.3(2) . . . . ?
C31 C30 C37 C36 -3.63(19) . . . . ?
C31 C30 C37 C38 175.55(12) . . . . ?
C31 C33 C34 C35 -177.33(14) . . . . ?
C31 C33 C34 C36 -1.2(2) . . . . ?
C32 C31 C33 C34 175.52(13) . . . . ?
C33 C34 C36 C37 2.3(2) . . . . ?
C34 C36 C37 C30 0.0(2) . . . . ?
C34 C36 C37 C38 -179.18(13) . . . . ?
C35 C34 C36 C37 178.52(14) . . . . ?
C37 C30 C31 C32 -173.05(12) . . . . ?
C37 C30 C31 C33 4.73(19) . . . . ?
C39 Fe1 C8 C9 -88.77(11) . . . . ?
C39 Fe1 C8 C13 84.62(11) . . . . ?
C39 C40 C42 C43 -0.1(2) . . . . ?
C40 C39 C46 C45 -2.96(18) . . . . ?
C40 C39 C46 C47 176.73(12) . . . . ?
C40 C42 C43 C44 174.33(13) . . . . ?
C40 C42 C43 C45 -2.5(2) . . . . ?
C41 C40 C42 C43 -179.31(12) . . . . ?
C42 C43 C45 C46 2.3(2) . . . . ?
C43 C45 C46 C39 0.5(2) . . . . ?
C43 C45 C46 C47 -179.24(13) . . . . ?
C44 C43 C45 C46 -174.49(13) . . . . ?
C46 C39 C40 C41 -177.93(11) . . . . ?
C46 C39 C40 C42 2.81(19) . . . . ?
C48 P1 C54 C55 17.15(12) . . . . ?
C48 P1 C54 C59 -171.66(10) . . . . ?
C48 P1 C60 C61 -103.22(11) . . . . ?
C48 P1 C60 C65 77.72(11) . . . . ?
C48 C49 C50 C51 0.2(2) . . . . ?
C49 C48 C53 C52 -1.65(19) . . . . ?
C49 C50 C51 C52 -1.7(2) . . . . ?
C50 C51 C52 C53 1.5(2) . . . . ?
C51 C52 C53 C48 0.2(2) . . . . ?
C53 C48 C49 C50 1.4(2) . . . . ?
C54 P1 C48 C49 -116.43(11) . . . . ?
C54 P1 C48 C53 67.14(11) . . . . ?
C54 P1 C60 C61 0.73(12) . . . . ?
C54 P1 C60 C65 -178.34(11) . . . . ?
C54 C55 C56 C57 -1.2(2) . . . . ?
C55 C54 C59 C58 1.7(2) . . . . ?
C55 C56 C57 C58 1.9(2) . . . . ?
C56 C57 C58 C59 -0.9(2) . . . . ?
C57 C58 C59 C54 -0.9(2) . . . . ?
C59 C54 C55 C56 -0.63(19) . . . . ?
C60 P1 C48 C49 -15.99(12) . . . . ?
C60 P1 C48 C53 167.58(10) . . . . ?
C60 P1 C54 C55 -85.23(12) . . . . ?
C60 P1 C54 C59 85.96(11) . . . . ?
C60 C61 C62 C63 0.0(2) . . . . ?
C61 C60 C65 C64 -1.54(19) . . . . ?
C61 C62 C63 C64 -0.9(2) . . . . ?
C62 C63 C64 C65 0.5(2) . . . . ?
C63 C64 C65 C60 0.7(2) . . . . ?
C65 C60 C61 C62 1.19(19) . . . . ?
C66 C67 C69 C70 -0.3(3) . . . . ?
C66 C68 C72 C70 0.0(4) . . . . ?
C67 C66 C68 C72 0.4(3) . . . . ?
C67 C69 C70 C72 0.7(3) . . . . ?
C68 C66 C67 C69 -0.3(3) . . . . ?
C69 C70 C72 C68 -0.5(4) . . . . ?
C71 C66 C67 C69 179.6(2) . . . . ?
C71 C66 C68 C72 -179.4(2) . . . . ?

_smtbx_masks_special_details     
; 
A solvent mask was calculated and 213 electrons were found in a 
volume of 813Å³ in void per unit cell. This is consistent 
with the presence of 2 toluene solvate molecules per asymmetric 
unit which account for 200 electrons per unit cell. 
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.789 0.000 813.3 212.5 '4 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
