# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_dal1876
_database_code_depnum_ccdc_archive 'CCDC 2357235'
loop_
_audit_author_name
_audit_author_address
'Dale Swenson'
;The University of Iowa
United States of America
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_audit_creation_date             2024-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 Fe2 N4 S4, 2(C6 H6)'
_chemical_formula_sum            'C52 H48 Fe2 N4 S4'
_chemical_formula_weight         968.88
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.2216(11)
_cell_length_b                   12.4643(12)
_cell_length_c                   19.1311(19)
_cell_angle_alpha                72.756(5)
_cell_angle_beta                 80.477(5)
_cell_angle_gamma                67.034(5)
_cell_volume                     2349.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8412
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.232
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0454 before and 0.0403 after correction.
The Ratio of minimum to maximum transmission is 0.9445.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28048
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.487
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7525
_reflns_number_total             9528
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9528
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.048
_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)+(0.0447P)²+2.6941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1075
_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. Restrained distances
 C51-C52 = C52-C53 = C53-C54 = C54-C55 = C55-C56
 1.39 with sigma of 0.005
 C61-C62 = C62-C63 = C63-C64 = C64-C65 = C65-C66
 1.39 with sigma of 0.005
3.a :
 C61(C62,C63,C64,C65,C66), C51(C52,C53,C54,C55,C56)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37),
 C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C51(H51), C52(H52),
  C53(H53), C54(H54), C55(H55), C56(H56)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.70124(4) 0.51998(3) 0.77010(2) 0.01736(10) Uani 1 1 d . . . . .
Fe2 Fe 0.51330(4) 0.42847(3) 0.77409(2) 0.01722(10) Uani 1 1 d . . . . .
S1 S 0.89125(7) 0.43896(6) 0.85187(4) 0.02230(16) Uani 1 1 d . . . . .
S2 S 0.45759(8) 0.45628(7) 0.65135(4) 0.02760(17) Uani 1 1 d . . . . .
S3 S 0.78551(7) 0.57751(7) 0.64489(4) 0.02671(17) Uani 1 1 d . . . . .
S4 S 0.30215(7) 0.44842(6) 0.85144(4) 0.02428(16) Uani 1 1 d . . . . .
N1 N 0.6321(2) 0.62993(19) 0.83636(12) 0.0186(5) Uani 1 1 d . . . . .
N2 N 0.4938(2) 0.60638(19) 0.74180(12) 0.0187(5) Uani 1 1 d . . . . .
N3 N 0.7291(2) 0.36027(19) 0.74786(12) 0.0182(5) Uani 1 1 d . . . . .
N008 N 0.5651(2) 0.26760(19) 0.84499(12) 0.0188(5) Uani 1 1 d . . . . .
C1 C 0.8458(3) 0.5784(2) 0.87455(15) 0.0203(6) Uani 1 1 d . . . . .
C2 C 0.9370(3) 0.6028(3) 0.90142(17) 0.0278(7) Uani 1 1 d . . . . .
H2 H 1.022903 0.545407 0.907040 0.033 Uiso 1 1 calc R U . . .
C3 C 0.9042(3) 0.7098(3) 0.92007(18) 0.0317(7) Uani 1 1 d . . . . .
H3 H 0.966033 0.725910 0.939699 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7795(3) 0.7935(3) 0.90972(18) 0.0300(7) Uani 1 1 d . . . . .
H4 H 0.756291 0.868085 0.921701 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6882(3) 0.7704(2) 0.88227(16) 0.0248(6) Uani 1 1 d . . . . .
H5 H 0.603880 0.830229 0.874821 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7168(3) 0.6605(2) 0.86506(14) 0.0186(6) Uani 1 1 d . . . . .
C7 C 0.4975(3) 0.6847(2) 0.84439(15) 0.0181(6) Uani 1 1 d . . . . .
C8 C 0.4276(3) 0.7399(2) 0.90028(16) 0.0224(6) Uani 1 1 d . . . . .
H8 H 0.473212 0.741557 0.937339 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2931(3) 0.7922(2) 0.90259(17) 0.0259(6) Uani 1 1 d . . . . .
H9 H 0.248157 0.830475 0.940437 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2241(3) 0.7888(2) 0.84989(17) 0.0269(7) Uani 1 1 d . . . . .
H10 H 0.132464 0.827098 0.850260 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2911(3) 0.7287(2) 0.79679(16) 0.0242(6) Uani 1 1 d . . . . .
H11 H 0.244028 0.723692 0.761656 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4256(3) 0.6756(2) 0.79371(15) 0.0188(6) Uani 1 1 d . . . . .
C13 C 0.4626(3) 0.6673(2) 0.66853(16) 0.0237(6) Uani 1 1 d . . . . .
C14 C 0.4454(3) 0.7904(3) 0.64160(18) 0.0360(8) Uani 1 1 d . . . . .
H14 H 0.455591 0.832280 0.673030 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4139(4) 0.8507(3) 0.5702(2) 0.0496(10) Uani 1 1 d . . . . .
H15 H 0.400440 0.934059 0.553381 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4016(4) 0.7916(4) 0.5229(2) 0.0564(11) Uani 1 1 d . . . . .
H16 H 0.379285 0.834282 0.473902 0.068 Uiso 1 1 calc R U . . .
C17 C 0.4218(4) 0.6697(3) 0.54703(19) 0.0443(9) Uani 1 1 d . . . . .
H17 H 0.417064 0.627736 0.514035 0.053 Uiso 1 1 calc R U . . .
C18 C 0.4490(3) 0.6091(3) 0.61966(16) 0.0273(7) Uani 1 1 d . . . . .
C19 C 0.2863(3) 0.4797(4) 0.6596(2) 0.0475(10) Uani 1 1 d . . . . .
H19A H 0.274701 0.402821 0.683046 0.071 Uiso 1 1 calc R U . . .
H19B H 0.251878 0.511948 0.610689 0.071 Uiso 1 1 calc R U . . .
H19C H 0.239851 0.537067 0.689367 0.071 Uiso 1 1 calc R U . . .
C20 C 0.8271(3) 0.3566(3) 0.93409(16) 0.0289(7) Uani 1 1 d . . . . .
H20A H 0.732437 0.394808 0.937692 0.043 Uiso 1 1 calc R U . . .
H20B H 0.863072 0.357373 0.977180 0.043 Uiso 1 1 calc R U . . .
H20C H 0.851134 0.273172 0.931810 0.043 Uiso 1 1 calc R U . . .
C21 C 0.7955(3) 0.4460(3) 0.62161(15) 0.0236(6) Uani 1 1 d . . . . .
C22 C 0.8327(3) 0.4371(3) 0.54960(16) 0.0316(7) Uani 1 1 d . . . . .
H22 H 0.846038 0.503168 0.513462 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8503(3) 0.3337(3) 0.53042(17) 0.0365(8) Uani 1 1 d . . . . .
H23 H 0.876796 0.327609 0.481494 0.044 Uiso 1 1 calc R U . . .
C24 C 0.8290(3) 0.2381(3) 0.58352(17) 0.0346(8) Uani 1 1 d . . . . .
H24 H 0.841350 0.166262 0.570756 0.042 Uiso 1 1 calc R U . . .
C25 C 0.7900(3) 0.2467(3) 0.65437(16) 0.0261(6) Uani 1 1 d . . . . .
H25 H 0.775300 0.180573 0.689731 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7716(3) 0.3511(2) 0.67556(15) 0.0209(6) Uani 1 1 d . . . . .
C27 C 0.7824(3) 0.2506(2) 0.80277(15) 0.0184(6) Uani 1 1 d . . . . .
C28 C 0.9162(3) 0.1908(2) 0.80674(16) 0.0221(6) Uani 1 1 d . . . . .
H28 H 0.972739 0.220897 0.770853 0.027 Uiso 1 1 calc R U . . .
C29 C 0.9678(3) 0.0885(2) 0.86216(17) 0.0253(6) Uani 1 1 d . . . . .
H29 H 1.058939 0.046808 0.863581 0.030 Uiso 1 1 calc R U . . .
C30 C 0.8848(3) 0.0473(2) 0.91565(17) 0.0262(7) Uani 1 1 d . . . . .
H30 H 0.919673 -0.021138 0.954911 0.031 Uiso 1 1 calc R U . . .
C31 C 0.7515(3) 0.1049(2) 0.91254(16) 0.0224(6) Uani 1 1 d . . . . .
H31 H 0.696236 0.076652 0.950302 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6973(2) 0.2045(2) 0.85427(15) 0.0176(5) Uani 1 1 d . . . . .
C33 C 0.4732(3) 0.2141(2) 0.87031(15) 0.0188(6) Uani 1 1 d . . . . .
C34 C 0.4967(3) 0.0906(2) 0.88771(17) 0.0275(7) Uani 1 1 d . . . . .
H34 H 0.583397 0.035571 0.885208 0.033 Uiso 1 1 calc R U . . .
C35 C 0.3968(3) 0.0464(3) 0.90851(18) 0.0297(7) Uani 1 1 d . . . . .
H35 H 0.416646 -0.038106 0.920848 0.036 Uiso 1 1 calc R U . . .
C36 C 0.2692(3) 0.1227(3) 0.91163(17) 0.0287(7) Uani 1 1 d . . . . .
H36 H 0.201420 0.091556 0.925833 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2418(3) 0.2457(3) 0.89367(16) 0.0262(6) Uani 1 1 d . . . . .
H37 H 0.154354 0.299708 0.894792 0.031 Uiso 1 1 calc R U . . .
C38 C 0.3414(3) 0.2902(2) 0.87406(15) 0.0206(6) Uani 1 1 d . . . . .
C39 C 0.9559(3) 0.5449(4) 0.6516(2) 0.0441(9) Uani 1 1 d . . . . .
H39A H 0.965518 0.608253 0.668061 0.066 Uiso 1 1 calc R U . . .
H39B H 1.001348 0.541699 0.603447 0.066 Uiso 1 1 calc R U . . .
H39C H 0.993015 0.467013 0.686888 0.066 Uiso 1 1 calc R U . . .
C40 C 0.3456(4) 0.4622(3) 0.93455(17) 0.0365(8) Uani 1 1 d . . . . .
H40A H 0.437177 0.413043 0.942510 0.055 Uiso 1 1 calc R U . . .
H40B H 0.291893 0.434305 0.976262 0.055 Uiso 1 1 calc R U . . .
H40C H 0.331127 0.546762 0.929868 0.055 Uiso 1 1 calc R U . . .
C61 C 0.3190(4) 0.2241(4) 0.5880(2) 0.0999(19) Uani 1 1 d DG . . . .
H61 H 0.341990 0.275971 0.545149 0.120 Uiso 1 1 calc R U . . .
C62 C 0.3991(4) 0.1688(4) 0.6449(3) 0.0897(17) Uani 1 1 d DG . . . .
H62 H 0.477798 0.182161 0.641661 0.108 Uiso 1 1 calc R U . . .
C63 C 0.3660(6) 0.0943(4) 0.7065(2) 0.117(3) Uani 1 1 d DG . . . .
H63 H 0.421715 0.055834 0.746125 0.141 Uiso 1 1 calc R U . . .
C64 C 0.2528(6) 0.0752(4) 0.7112(3) 0.122(3) Uani 1 1 d DG . . . .
H64 H 0.229793 0.023353 0.754072 0.146 Uiso 1 1 calc R U . . .
C65 C 0.1728(4) 0.1305(5) 0.6543(4) 0.129(3) Uani 1 1 d DG . . . .
H65 H 0.094019 0.117110 0.657549 0.155 Uiso 1 1 calc R U . . .
C66 C 0.2058(4) 0.2049(4) 0.5927(3) 0.0937(19) Uani 1 1 d DG . . . .
H66 H 0.150051 0.243400 0.553074 0.112 Uiso 1 1 calc R U . . .
C51 C 0.7777(5) 0.8749(4) 0.6827(3) 0.130(3) Uani 1 1 d DG . . . .
H51 H 0.703458 0.870314 0.713696 0.156 Uiso 1 1 calc R U . . .
C52 C 0.7786(4) 0.8857(3) 0.6091(3) 0.0928(18) Uani 1 1 d DG . . . .
H52 H 0.705025 0.888631 0.589102 0.111 Uiso 1 1 calc R U . . .
C53 C 0.8861(5) 0.8923(3) 0.56427(18) 0.0760(15) Uani 1 1 d DG . . . .
H53 H 0.886757 0.899875 0.513329 0.091 Uiso 1 1 calc R U . . .
C54 C 0.9926(4) 0.8881(3) 0.5932(2) 0.0775(15) Uani 1 1 d DG . . . .
H54 H 1.066893 0.892633 0.562205 0.093 Uiso 1 1 calc R U . . .
C55 C 0.9916(4) 0.8772(4) 0.6669(3) 0.102(2) Uani 1 1 d DG . . . .
H55 H 1.065242 0.874324 0.686832 0.123 Uiso 1 1 calc R U . . .
C56 C 0.8842(6) 0.8706(4) 0.71162(18) 0.149(4) Uani 1 1 d DG . . . .
H56 H 0.883554 0.863135 0.762559 0.178 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 Fe2 2.7435(6) . ?
Fe1 S1 2.5495(8) . ?
Fe1 S3 2.4306(8) . ?
Fe1 N1 1.990(2) . ?
Fe1 N2 2.233(2) . ?
Fe1 N3 2.053(2) . ?
Fe2 S2 2.4207(8) . ?
Fe2 S4 2.5424(8) . ?
Fe2 N2 2.050(2) . ?
Fe2 N3 2.254(2) . ?
Fe2 N008 1.984(2) . ?
S1 C1 1.775(3) . ?
S1 C20 1.814(3) . ?
S2 C18 1.787(3) . ?
S2 C19 1.815(4) . ?
S3 C21 1.781(3) . ?
S3 C39 1.811(3) . ?
S4 C38 1.774(3) . ?
S4 C40 1.811(3) . ?
N1 C6 1.390(3) . ?
N1 C7 1.397(3) . ?
N2 C12 1.435(3) . ?
N2 C13 1.410(3) . ?
N3 C26 1.410(3) . ?
N3 C27 1.431(3) . ?
N008 C32 1.394(3) . ?
N008 C33 1.387(3) . ?
C1 C2 1.384(4) . ?
C1 C6 1.413(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(4) . ?
C7 C8 1.403(4) . ?
C7 C12 1.413(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(4) . ?
C13 C14 1.411(4) . ?
C13 C18 1.401(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.396(4) . ?
C21 C26 1.403(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(4) . ?
C27 C28 1.395(4) . ?
C27 C32 1.412(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.403(4) . ?
C33 C34 1.399(4) . ?
C33 C38 1.416(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C62 1.3650(17) . ?
C61 C66 1.3660(17) . ?
C62 H62 0.9500 . ?
C62 C63 1.3653(17) . ?
C63 H63 0.9500 . ?
C63 C64 1.3654(17) . ?
C64 H64 0.9500 . ?
C64 C65 1.3651(17) . ?
C65 H65 0.9500 . ?
C65 C66 1.3650(17) . ?
C66 H66 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.3740(16) . ?
C51 C56 1.3741(16) . ?
C52 H52 0.9500 . ?
C52 C53 1.3746(16) . ?
C53 H53 0.9500 . ?
C53 C54 1.3741(16) . ?
C54 H54 0.9500 . ?
C54 C55 1.3744(16) . ?
C55 H55 0.9500 . ?
C55 C56 1.3738(16) . ?
C56 H56 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
S1 Fe1 Fe2 129.13(2) . . ?
S3 Fe1 Fe2 110.47(2) . . ?
S3 Fe1 S1 106.71(3) . . ?
N1 Fe1 Fe2 105.52(7) . . ?
N1 Fe1 S1 79.87(6) . . ?
N1 Fe1 S3 123.89(7) . . ?
N1 Fe1 N2 79.75(8) . . ?
N1 Fe1 N3 150.06(9) . . ?
N2 Fe1 Fe2 47.28(6) . . ?
N2 Fe1 S1 156.39(6) . . ?
N2 Fe1 S3 94.52(6) . . ?
N3 Fe1 Fe2 53.75(6) . . ?
N3 Fe1 S1 96.96(6) . . ?
N3 Fe1 S3 85.71(7) . . ?
N3 Fe1 N2 94.77(8) . . ?
S2 Fe2 Fe1 110.73(3) . . ?
S2 Fe2 S4 104.51(3) . . ?
S4 Fe2 Fe1 131.65(2) . . ?
N2 Fe2 Fe1 53.17(6) . . ?
N2 Fe2 S2 86.22(6) . . ?
N2 Fe2 S4 98.84(7) . . ?
N2 Fe2 N3 94.23(8) . . ?
N3 Fe2 Fe1 47.27(6) . . ?
N3 Fe2 S2 94.66(6) . . ?
N3 Fe2 S4 157.39(6) . . ?
N008 Fe2 Fe1 106.93(7) . . ?
N008 Fe2 S2 121.46(7) . . ?
N008 Fe2 S4 80.05(7) . . ?
N008 Fe2 N2 151.89(9) . . ?
N008 Fe2 N3 79.74(9) . . ?
C1 S1 Fe1 92.28(9) . . ?
C1 S1 C20 99.36(13) . . ?
C20 S1 Fe1 100.13(11) . . ?
C18 S2 Fe2 95.02(10) . . ?
C18 S2 C19 100.04(16) . . ?
C19 S2 Fe2 105.12(13) . . ?
C21 S3 Fe1 95.03(10) . . ?
C21 S3 C39 100.06(16) . . ?
C39 S3 Fe1 105.44(12) . . ?
C38 S4 Fe2 90.99(9) . . ?
C38 S4 C40 99.64(14) . . ?
C40 S4 Fe2 100.23(12) . . ?
C6 N1 Fe1 119.67(17) . . ?
C6 N1 C7 122.7(2) . . ?
C7 N1 Fe1 117.17(17) . . ?
Fe2 N2 Fe1 79.55(7) . . ?
C12 N2 Fe1 106.93(16) . . ?
C12 N2 Fe2 115.55(17) . . ?
C13 N2 Fe1 119.65(18) . . ?
C13 N2 Fe2 116.41(18) . . ?
C13 N2 C12 114.2(2) . . ?
Fe1 N3 Fe2 78.98(7) . . ?
C26 N3 Fe1 116.84(17) . . ?
C26 N3 Fe2 117.20(16) . . ?
C26 N3 C27 114.0(2) . . ?
C27 N3 Fe1 118.31(16) . . ?
C27 N3 Fe2 106.29(16) . . ?
C32 N008 Fe2 117.31(17) . . ?
C33 N008 Fe2 118.41(17) . . ?
C33 N008 C32 122.8(2) . . ?
C2 C1 S1 119.2(2) . . ?
C2 C1 C6 122.1(3) . . ?
C6 C1 S1 118.7(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
N1 C6 C1 118.4(2) . . ?
N1 C6 C5 125.7(2) . . ?
C5 C6 C1 115.8(2) . . ?
N1 C7 C8 126.4(2) . . ?
N1 C7 C12 116.0(2) . . ?
C8 C7 C12 117.5(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.5(3) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 N2 118.6(2) . . ?
C11 C12 N2 121.2(2) . . ?
C11 C12 C7 120.1(3) . . ?
N2 C13 C14 120.5(3) . . ?
C18 C13 N2 122.0(3) . . ?
C18 C13 C14 117.5(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 S2 120.1(2) . . ?
C17 C18 S2 118.6(2) . . ?
C17 C18 C13 121.3(3) . . ?
S2 C19 H19A 109.5 . . ?
S2 C19 H19B 109.5 . . ?
S2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S3 118.8(2) . . ?
C22 C21 C26 120.8(3) . . ?
C26 C21 S3 120.4(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 N3 121.6(2) . . ?
C21 C26 C25 117.3(3) . . ?
C25 C26 N3 121.2(3) . . ?
C28 C27 N3 121.0(2) . . ?
C28 C27 C32 120.1(2) . . ?
C32 C27 N3 118.9(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.2(3) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
N008 C32 C27 116.4(2) . . ?
N008 C32 C31 125.5(3) . . ?
C31 C32 C27 117.9(2) . . ?
N008 C33 C34 126.1(2) . . ?
N008 C33 C38 118.0(2) . . ?
C34 C33 C38 115.7(2) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.7(3) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(3) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.7(3) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.3(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 S4 118.8(2) . . ?
C37 C38 S4 118.9(2) . . ?
C37 C38 C33 122.3(2) . . ?
S3 C39 H39A 109.5 . . ?
S3 C39 H39B 109.5 . . ?
S3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S4 C40 H40A 109.5 . . ?
S4 C40 H40B 109.5 . . ?
S4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C66 120.0 . . ?
C66 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C56 120.0 . . ?
C56 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?

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 S1 C1 C2 -160.1(2) . . . . ?
Fe1 S1 C1 C6 20.4(2) . . . . ?
Fe1 S3 C21 C22 175.6(2) . . . . ?
Fe1 S3 C21 C26 -7.0(2) . . . . ?
Fe1 N1 C6 C1 -27.5(3) . . . . ?
Fe1 N1 C6 C5 148.7(2) . . . . ?
Fe1 N1 C7 C8 163.1(2) . . . . ?
Fe1 N1 C7 C12 -12.3(3) . . . . ?
Fe1 N2 C12 C7 5.3(3) . . . . ?
Fe1 N2 C12 C11 -171.9(2) . . . . ?
Fe1 N2 C13 C14 -88.1(3) . . . . ?
Fe1 N2 C13 C18 91.2(3) . . . . ?
Fe1 N3 C26 C21 0.9(3) . . . . ?
Fe1 N3 C26 C25 -178.3(2) . . . . ?
Fe1 N3 C27 C28 -87.6(3) . . . . ?
Fe1 N3 C27 C32 91.1(3) . . . . ?
Fe2 S2 C18 C13 -5.2(3) . . . . ?
Fe2 S2 C18 C17 178.2(3) . . . . ?
Fe2 S4 C38 C33 23.6(2) . . . . ?
Fe2 S4 C38 C37 -155.3(2) . . . . ?
Fe2 N2 C12 C7 91.6(3) . . . . ?
Fe2 N2 C12 C11 -85.6(3) . . . . ?
Fe2 N2 C13 C14 179.1(2) . . . . ?
Fe2 N2 C13 C18 -1.7(4) . . . . ?
Fe2 N3 C26 C21 92.0(3) . . . . ?
Fe2 N3 C26 C25 -87.2(3) . . . . ?
Fe2 N3 C27 C28 -173.7(2) . . . . ?
Fe2 N3 C27 C32 5.0(3) . . . . ?
Fe2 N008 C32 C27 -11.5(3) . . . . ?
Fe2 N008 C32 C31 164.2(2) . . . . ?
Fe2 N008 C33 C34 145.8(2) . . . . ?
Fe2 N008 C33 C38 -29.1(3) . . . . ?
S1 C1 C2 C3 -179.4(2) . . . . ?
S1 C1 C6 N1 -1.8(4) . . . . ?
S1 C1 C6 C5 -178.4(2) . . . . ?
S3 C21 C22 C23 175.5(2) . . . . ?
S3 C21 C26 N3 5.2(4) . . . . ?
S3 C21 C26 C25 -175.7(2) . . . . ?
N1 C7 C8 C9 179.7(3) . . . . ?
N1 C7 C12 N2 3.7(3) . . . . ?
N1 C7 C12 C11 -179.1(2) . . . . ?
N2 C13 C14 C15 -179.5(3) . . . . ?
N2 C13 C18 S2 5.3(4) . . . . ?
N2 C13 C18 C17 -178.1(3) . . . . ?
N3 C27 C28 C29 176.5(2) . . . . ?
N3 C27 C32 N008 3.2(3) . . . . ?
N3 C27 C32 C31 -172.8(2) . . . . ?
N008 C33 C34 C35 -176.1(3) . . . . ?
N008 C33 C38 S4 -3.6(3) . . . . ?
N008 C33 C38 C37 175.4(3) . . . . ?
C1 C2 C3 C4 -1.6(5) . . . . ?
C2 C1 C6 N1 178.7(3) . . . . ?
C2 C1 C6 C5 2.1(4) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C4 C5 C6 N1 -179.1(3) . . . . ?
C4 C5 C6 C1 -2.7(4) . . . . ?
C6 N1 C7 C8 -24.9(4) . . . . ?
C6 N1 C7 C12 159.6(2) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
C7 N1 C6 C1 160.7(2) . . . . ?
C7 N1 C6 C5 -23.0(4) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
C8 C7 C12 N2 -172.2(2) . . . . ?
C8 C7 C12 C11 5.0(4) . . . . ?
C8 C9 C10 C11 2.4(4) . . . . ?
C9 C10 C11 C12 -2.2(4) . . . . ?
C10 C11 C12 N2 175.6(3) . . . . ?
C10 C11 C12 C7 -1.5(4) . . . . ?
C12 N2 C13 C14 40.4(4) . . . . ?
C12 N2 C13 C18 -140.3(3) . . . . ?
C12 C7 C8 C9 -4.9(4) . . . . ?
C13 N2 C12 C7 -129.4(3) . . . . ?
C13 N2 C12 C11 53.4(3) . . . . ?
C13 C14 C15 C16 -1.6(6) . . . . ?
C14 C13 C18 S2 -175.4(2) . . . . ?
C14 C13 C18 C17 1.1(5) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C15 C16 C17 C18 2.7(6) . . . . ?
C16 C17 C18 S2 173.5(3) . . . . ?
C16 C17 C18 C13 -3.1(6) . . . . ?
C18 C13 C14 C15 1.2(5) . . . . ?
C19 S2 C18 C13 101.1(3) . . . . ?
C19 S2 C18 C17 -75.5(3) . . . . ?
C20 S1 C1 C2 99.2(3) . . . . ?
C20 S1 C1 C6 -80.3(2) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
C22 C21 C26 N3 -177.5(3) . . . . ?
C22 C21 C26 C25 1.7(4) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 N3 178.7(3) . . . . ?
C24 C25 C26 C21 -0.5(4) . . . . ?
C26 N3 C27 C28 55.7(3) . . . . ?
C26 N3 C27 C32 -125.6(3) . . . . ?
C26 C21 C22 C23 -1.9(5) . . . . ?
C27 N3 C26 C21 -143.0(3) . . . . ?
C27 N3 C26 C25 37.9(3) . . . . ?
C27 C28 C29 C30 -2.0(4) . . . . ?
C28 C27 C32 N008 -178.0(2) . . . . ?
C28 C27 C32 C31 5.9(4) . . . . ?
C28 C29 C30 C31 2.4(4) . . . . ?
C29 C30 C31 C32 1.5(4) . . . . ?
C30 C31 C32 N008 178.7(3) . . . . ?
C30 C31 C32 C27 -5.6(4) . . . . ?
C32 N008 C33 C34 -20.1(4) . . . . ?
C32 N008 C33 C38 165.0(2) . . . . ?
C32 C27 C28 C29 -2.2(4) . . . . ?
C33 N008 C32 C27 154.6(2) . . . . ?
C33 N008 C32 C31 -29.7(4) . . . . ?
C33 C34 C35 C36 1.2(5) . . . . ?
C34 C33 C38 S4 -179.0(2) . . . . ?
C34 C33 C38 C37 0.0(4) . . . . ?
C34 C35 C36 C37 -0.2(5) . . . . ?
C35 C36 C37 C38 -1.0(5) . . . . ?
C36 C37 C38 S4 -180.0(2) . . . . ?
C36 C37 C38 C33 1.0(4) . . . . ?
C38 C33 C34 C35 -1.1(4) . . . . ?
C39 S3 C21 C22 -77.7(3) . . . . ?
C39 S3 C21 C26 99.7(3) . . . . ?
C40 S4 C38 C33 -76.9(2) . . . . ?
C40 S4 C38 C37 104.1(3) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C56 C51 C52 C53 0.0 . . . . ?

_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_dal1880
_database_code_depnum_ccdc_archive 'CCDC 2357237'
loop_
_audit_author_name
_audit_author_address
'Dale Swenson'
;The University of Iowa
United States of America
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 Fe2 N4 S4'
_chemical_formula_sum            'C40 H36 Fe2 N4 S4'
_chemical_formula_weight         812.67
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.7925(18)
_cell_length_b                   12.1411(15)
_cell_length_c                   20.679(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.443(5)
_cell_angle_gamma                90
_cell_volume                     3707.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.350
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            92359
_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         26.390
_diffrn_reflns_theta_min         2.351
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5966
_reflns_number_total             7575
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.030
_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)+(0.0265P)²+3.8084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0781
_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:
 C16A(H16A), C3(H3), C14(H14), C23(H23), C6(H6), C3A(H3A), C6A(H6A), C26(H26),
 C13A(H13A), C5(H5), C14A(H14A), C15(H15), C15A(H15A), C13(H13), C16(H16),
 C4A(H4A), C4(H4), C5A(H5A), C26A(H26A), C24(H24), C23A(H23A), C25(H25),
 C25A(H25A), C24A(H24A)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C27A(H27A,H27B,H27C), C27(H27D,
 H27E,H27F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe2 Fe 0.72833(2) 0.66991(3) 0.00822(2) 0.01612(9) Uani 1 1 d . . . . .
Fe1 Fe 0.83288(2) 0.75329(3) 0.11236(2) 0.01603(8) Uani 1 1 d . . . . .
S1A S 0.76268(4) 0.92513(5) 0.14217(3) 0.01908(13) Uani 1 1 d . . . . .
S1 S 0.59398(4) 0.78343(5) -0.00748(3) 0.01883(13) Uani 1 1 d . . . . .
S2A S 0.68414(4) 0.47030(5) -0.02193(3) 0.02392(14) Uani 1 1 d . . . . .
S2 S 1.00496(4) 0.77044(6) 0.13252(3) 0.02571(15) Uani 1 1 d . . . . .
N1 N 0.69725(12) 0.66263(15) 0.10370(9) 0.0157(4) Uani 1 1 d . . . . .
N2 N 0.85657(13) 0.63287(15) 0.17634(9) 0.0171(4) Uani 1 1 d . . . . .
N1A N 0.82290(13) 0.81326(15) 0.01950(9) 0.0151(4) Uani 1 1 d . . . . .
C21 C 0.92563(15) 0.64546(18) 0.22444(11) 0.0168(5) Uani 1 1 d . . . . .
C1 C 0.71224(16) 0.56105(18) 0.13859(10) 0.0160(5) Uani 1 1 d . . . . .
N2A N 0.80541(13) 0.64254(16) -0.06616(9) 0.0201(4) Uani 1 1 d . . . . .
C16A C 0.78093(17) 0.9713(2) -0.05077(11) 0.0213(5) Uani 1 1 d . . . . .
H16A H 0.804407 0.934383 -0.086632 0.026 Uiso 1 1 calc R U . . .
C11A C 0.78575(15) 0.91967(18) 0.01022(11) 0.0157(5) Uani 1 1 d . . . . .
C3 C 0.81195(16) 0.43968(18) 0.20140(11) 0.0182(5) Uani 1 1 d . . . . .
H3 H 0.869104 0.424440 0.222964 0.022 Uiso 1 1 calc R U . . .
C14 C 0.47178(17) 0.8502(2) 0.15752(12) 0.0262(6) Uani 1 1 d . . . . .
H14 H 0.422937 0.894517 0.170105 0.031 Uiso 1 1 calc R U . . .
C11 C 0.62025(15) 0.72171(18) 0.12095(11) 0.0159(5) Uani 1 1 d . . . . .
C2A C 0.88626(16) 0.70099(19) -0.06562(11) 0.0176(5) Uani 1 1 d . . . . .
C23 C 1.07042(17) 0.7341(2) 0.25712(12) 0.0282(6) Uani 1 1 d . . . . .
H23 H 1.119338 0.779948 0.246412 0.034 Uiso 1 1 calc R U . . .
C6 C 0.64653(16) 0.47854(19) 0.13581(11) 0.0194(5) Uani 1 1 d . . . . .
H6 H 0.589674 0.492016 0.113381 0.023 Uiso 1 1 calc R U . . .
C22A C 0.71398(18) 0.4887(2) -0.10309(12) 0.0262(6) Uani 1 1 d . . . . .
C22 C 1.00026(16) 0.7126(2) 0.21121(11) 0.0223(5) Uani 1 1 d . . . . .
C3A C 0.96189(17) 0.6754(2) -0.10154(11) 0.0222(5) Uani 1 1 d . . . . .
H3A H 0.958939 0.614189 -0.130247 0.027 Uiso 1 1 calc R U . . .
C6A C 0.97469(16) 0.85173(19) -0.01679(11) 0.0191(5) Uani 1 1 d . . . . .
H6A H 0.979158 0.912144 0.012426 0.023 Uiso 1 1 calc R U . . .
C26 C 0.92579(16) 0.60209(19) 0.28751(11) 0.0197(5) Uani 1 1 d . . . . .
H26 H 0.876704 0.557221 0.299110 0.024 Uiso 1 1 calc R U . . .
C13A C 0.70948(16) 1.0814(2) 0.05180(12) 0.0218(5) Uani 1 1 d . . . . .
H13A H 0.683693 1.118205 0.086826 0.026 Uiso 1 1 calc R U . . .
C2 C 0.79573(16) 0.54501(18) 0.17436(10) 0.0159(5) Uani 1 1 d . . . . .
C12A C 0.75053(15) 0.97869(19) 0.06178(11) 0.0172(5) Uani 1 1 d . . . . .
C5 C 0.66271(17) 0.37695(19) 0.16526(11) 0.0216(5) Uani 1 1 d . . . . .
H5 H 0.617290 0.321535 0.163537 0.026 Uiso 1 1 calc R U . . .
C14A C 0.70620(17) 1.1298(2) -0.00877(12) 0.0242(6) Uani 1 1 d . . . . .
H14A H 0.679186 1.200218 -0.015452 0.029 Uiso 1 1 calc R U . . .
C15 C 0.51738(17) 0.7807(2) 0.20184(12) 0.0245(6) Uani 1 1 d . . . . .
H15 H 0.498298 0.776033 0.244803 0.029 Uiso 1 1 calc R U . . .
C21A C 0.77486(17) 0.5747(2) -0.11685(12) 0.0226(5) Uani 1 1 d . . . . .
C15A C 0.74285(17) 1.0744(2) -0.05971(12) 0.0249(6) Uani 1 1 d . . . . .
H15A H 0.741724 1.107817 -0.101285 0.030 Uiso 1 1 calc R U . . .
C13 C 0.49898(16) 0.8533(2) 0.09476(12) 0.0225(5) Uani 1 1 d . . . . .
H13 H 0.468471 0.900480 0.063954 0.027 Uiso 1 1 calc R U . . .
C17 C 0.50890(17) 0.6839(2) -0.03612(12) 0.0266(6) Uani 1 1 d . . . . .
H17A H 0.520848 0.660769 -0.080202 0.040 Uiso 1 1 calc R U . . .
H17B H 0.448719 0.717635 -0.036165 0.040 Uiso 1 1 calc R U . . .
H17C H 0.511281 0.619580 -0.007417 0.040 Uiso 1 1 calc R U . . .
C16 C 0.59005(16) 0.7184(2) 0.18425(11) 0.0199(5) Uani 1 1 d . . . . .
H16 H 0.620418 0.672140 0.215607 0.024 Uiso 1 1 calc R U . . .
C4A C 1.04019(17) 0.7380(2) -0.09554(12) 0.0245(6) Uani 1 1 d . . . . .
H4A H 1.089873 0.719397 -0.120476 0.029 Uiso 1 1 calc R U . . .
C1A C 0.89573(15) 0.78984(18) -0.02155(10) 0.0159(5) Uani 1 1 d . . . . .
C4 C 0.74655(17) 0.35795(19) 0.19725(11) 0.0214(5) Uani 1 1 d . . . . .
H4 H 0.759143 0.288137 0.216498 0.026 Uiso 1 1 calc R U . . .
C12 C 0.57060(16) 0.78831(19) 0.07607(11) 0.0177(5) Uani 1 1 d . . . . .
C5A C 1.04735(17) 0.8273(2) -0.05383(11) 0.0232(5) Uani 1 1 d . . . . .
H5A H 1.100792 0.870791 -0.050627 0.028 Uiso 1 1 calc R U . . .
C26A C 0.79461(19) 0.5877(2) -0.18239(12) 0.0316(6) Uani 1 1 d . . . . .
H26A H 0.834404 0.644734 -0.194172 0.038 Uiso 1 1 calc R U . . .
C24 C 1.06920(18) 0.6886(2) 0.31854(12) 0.0279(6) Uani 1 1 d . . . . .
H24 H 1.117446 0.701862 0.349990 0.034 Uiso 1 1 calc R U . . .
C23A C 0.6759(2) 0.4209(3) -0.15127(14) 0.0420(8) Uani 1 1 d . . . . .
H23A H 0.634744 0.364715 -0.140517 0.050 Uiso 1 1 calc R U . . .
C25 C 0.99634(18) 0.6236(2) 0.33319(12) 0.0248(6) Uani 1 1 d . . . . .
H25 H 0.994531 0.593007 0.375377 0.030 Uiso 1 1 calc R U . . .
C25A C 0.7565(2) 0.5181(3) -0.22970(14) 0.0464(8) Uani 1 1 d . . . . .
H25A H 0.771312 0.528057 -0.273402 0.056 Uiso 1 1 calc R U . . .
C24A C 0.6975(3) 0.4345(3) -0.21488(15) 0.0559(10) Uani 1 1 d . . . . .
H24A H 0.672337 0.387355 -0.247888 0.067 Uiso 1 1 calc R U . . .
C17A C 0.85204(19) 1.0132(2) 0.17682(12) 0.0310(6) Uani 1 1 d . . . . .
H17D H 0.866914 0.991426 0.221844 0.046 Uiso 1 1 calc R U . . .
H17E H 0.831580 1.089950 0.175533 0.046 Uiso 1 1 calc R U . . .
H17F H 0.905909 1.005694 0.151800 0.046 Uiso 1 1 calc R U . . .
C27A C 0.78724(18) 0.4088(2) 0.01436(13) 0.0291(6) Uani 1 1 d . . . . .
H27A H 0.837897 0.459951 0.010668 0.044 Uiso 1 1 calc R U . . .
H27B H 0.799964 0.340028 -0.008221 0.044 Uiso 1 1 calc R U . . .
H27C H 0.779409 0.393156 0.060183 0.044 Uiso 1 1 calc R U . . .
C27 C 1.0365(2) 0.6471(3) 0.08965(14) 0.0415(8) Uani 1 1 d . . . . .
H27D H 0.991587 0.589268 0.095622 0.062 Uiso 1 1 calc R U . . .
H27E H 1.096174 0.621909 0.106801 0.062 Uiso 1 1 calc R U . . .
H27F H 1.038859 0.663614 0.043391 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 Fe1 2.7666(5) . ?
Fe2 S1 2.4244(7) . ?
Fe2 S2A 2.5769(7) . ?
Fe2 N1 2.0559(19) . ?
Fe2 N1A 2.2363(19) . ?
Fe2 N2A 1.9967(19) . ?
Fe1 S1A 2.4265(7) . ?
Fe1 S2 2.5631(8) . ?
Fe1 N1 2.2859(19) . ?
Fe1 N2 1.9888(19) . ?
Fe1 N1A 2.0506(18) . ?
S1A C12A 1.784(2) . ?
S1A C17A 1.814(3) . ?
S1 C17 1.818(2) . ?
S1 C12 1.783(2) . ?
S2A C22A 1.775(3) . ?
S2A C27A 1.819(3) . ?
S2 C22 1.777(2) . ?
S2 C27 1.815(3) . ?
N1 C1 1.439(3) . ?
N1 C11 1.410(3) . ?
N2 C21 1.391(3) . ?
N2 C2 1.395(3) . ?
N1A C11A 1.413(3) . ?
N1A C1A 1.439(3) . ?
C21 C22 1.412(3) . ?
C21 C26 1.406(3) . ?
C1 C6 1.395(3) . ?
C1 C2 1.414(3) . ?
N2A C2A 1.390(3) . ?
N2A C21A 1.387(3) . ?
C16A H16A 0.9500 . ?
C16A C11A 1.406(3) . ?
C16A C15A 1.380(3) . ?
C11A C12A 1.410(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.411(3) . ?
C3 C4 1.385(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(4) . ?
C14 C13 1.382(3) . ?
C11 C16 1.409(3) . ?
C11 C12 1.405(3) . ?
C2A C3A 1.414(3) . ?
C2A C1A 1.414(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.388(3) . ?
C23 C24 1.386(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.390(3) . ?
C22A C21A 1.419(3) . ?
C22A C23A 1.385(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.385(3) . ?
C6A H6A 0.9500 . ?
C6A C1A 1.387(3) . ?
C6A C5A 1.389(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.390(3) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.397(3) . ?
C13A C14A 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.389(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.388(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C21A C26A 1.412(3) . ?
C15A H15A 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.395(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16 0.9500 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.385(3) . ?
C4 H4 0.9500 . ?
C5A H5A 0.9500 . ?
C26A H26A 0.9500 . ?
C26A C25A 1.386(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.382(4) . ?
C25 H25 0.9500 . ?
C25A H25A 0.9500 . ?
C25A C24A 1.385(4) . ?
C24A H24A 0.9500 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 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
S1 Fe2 Fe1 108.16(2) . . ?
S1 Fe2 S2A 107.95(2) . . ?
S2A Fe2 Fe1 130.87(2) . . ?
N1 Fe2 Fe1 54.19(5) . . ?
N1 Fe2 S1 85.66(5) . . ?
N1 Fe2 S2A 97.11(5) . . ?
N1 Fe2 N1A 96.19(7) . . ?
N1A Fe2 Fe1 46.93(5) . . ?
N1A Fe2 S1 94.25(5) . . ?
N1A Fe2 S2A 154.85(5) . . ?
N2A Fe2 Fe1 110.01(6) . . ?
N2A Fe2 S1 119.53(6) . . ?
N2A Fe2 S2A 78.78(6) . . ?
N2A Fe2 N1 154.64(8) . . ?
N2A Fe2 N1A 80.06(7) . . ?
S1A Fe1 Fe2 106.54(2) . . ?
S1A Fe1 S2 108.95(2) . . ?
S2 Fe1 Fe2 131.27(2) . . ?
N1 Fe1 Fe2 46.84(5) . . ?
N1 Fe1 S1A 92.69(5) . . ?
N1 Fe1 S2 155.54(5) . . ?
N2 Fe1 Fe2 108.47(6) . . ?
N2 Fe1 S1A 121.61(6) . . ?
N2 Fe1 S2 79.51(6) . . ?
N2 Fe1 N1 79.45(7) . . ?
N2 Fe1 N1A 152.11(8) . . ?
N1A Fe1 Fe2 52.81(5) . . ?
N1A Fe1 S1A 85.69(5) . . ?
N1A Fe1 S2 97.95(6) . . ?
N1A Fe1 N1 94.83(7) . . ?
C12A S1A Fe1 95.59(8) . . ?
C12A S1A C17A 100.58(11) . . ?
C17A S1A Fe1 107.11(10) . . ?
C17 S1 Fe2 102.21(9) . . ?
C12 S1 Fe2 95.41(8) . . ?
C12 S1 C17 99.61(11) . . ?
C22A S2A Fe2 92.10(8) . . ?
C22A S2A C27A 101.05(12) . . ?
C27A S2A Fe2 95.29(9) . . ?
C22 S2 Fe1 91.36(8) . . ?
C22 S2 C27 98.43(12) . . ?
C27 S2 Fe1 97.80(11) . . ?
Fe2 N1 Fe1 78.97(6) . . ?
C1 N1 Fe2 118.79(14) . . ?
C1 N1 Fe1 105.38(13) . . ?
C11 N1 Fe2 116.85(14) . . ?
C11 N1 Fe1 116.98(14) . . ?
C11 N1 C1 114.31(18) . . ?
C21 N2 Fe1 119.18(15) . . ?
C21 N2 C2 123.37(19) . . ?
C2 N2 Fe1 117.07(14) . . ?
Fe1 N1A Fe2 80.26(6) . . ?
C11A N1A Fe2 117.51(14) . . ?
C11A N1A Fe1 117.23(14) . . ?
C11A N1A C1A 113.54(17) . . ?
C1A N1A Fe2 105.69(13) . . ?
C1A N1A Fe1 117.89(14) . . ?
N2 C21 C22 118.3(2) . . ?
N2 C21 C26 125.6(2) . . ?
C26 C21 C22 116.0(2) . . ?
C6 C1 N1 120.6(2) . . ?
C6 C1 C2 120.5(2) . . ?
C2 C1 N1 118.9(2) . . ?
C2A N2A Fe2 116.08(15) . . ?
C21A N2A Fe2 120.38(16) . . ?
C21A N2A C2A 123.38(19) . . ?
C11A C16A H16A 119.2 . . ?
C15A C16A H16A 119.2 . . ?
C15A C16A C11A 121.5(2) . . ?
C16A C11A N1A 121.9(2) . . ?
C16A C11A C12A 116.8(2) . . ?
C12A C11A N1A 121.4(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C4 C3 C2 121.6(2) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.6(2) . . ?
C16 C11 N1 121.8(2) . . ?
C12 C11 N1 121.6(2) . . ?
C12 C11 C16 116.6(2) . . ?
N2A C2A C3A 126.2(2) . . ?
N2A C2A C1A 116.5(2) . . ?
C1A C2A C3A 117.1(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.1(2) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(2) . . ?
C5 C6 H6 119.4 . . ?
C21A C22A S2A 118.63(18) . . ?
C23A C22A S2A 119.5(2) . . ?
C23A C22A C21A 121.9(2) . . ?
C21 C22 S2 118.65(18) . . ?
C23 C22 S2 118.90(19) . . ?
C23 C22 C21 122.5(2) . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A C2A 121.0(2) . . ?
C4A C3A H3A 119.5 . . ?
C1A C6A H6A 119.3 . . ?
C1A C6A C5A 121.4(2) . . ?
C5A C6A H6A 119.3 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.3(2) . . ?
C25 C26 H26 119.4 . . ?
C12A C13A H13A 119.8 . . ?
C14A C13A H13A 119.8 . . ?
C14A C13A C12A 120.3(2) . . ?
N2 C2 C1 116.9(2) . . ?
N2 C2 C3 126.0(2) . . ?
C3 C2 C1 117.0(2) . . ?
C11A C12A S1A 119.88(17) . . ?
C13A C12A S1A 118.79(18) . . ?
C13A C12A C11A 121.3(2) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.8(2) . . ?
C4 C5 H5 120.6 . . ?
C13A C14A H14A 120.4 . . ?
C13A C14A C15A 119.2(2) . . ?
C15A C14A H14A 120.4 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
N2A C21A C22A 117.9(2) . . ?
N2A C21A C26A 125.6(2) . . ?
C26A C21A C22A 116.4(2) . . ?
C16A C15A C14A 120.9(2) . . ?
C16A C15A H15A 119.6 . . ?
C14A C15A H15A 119.6 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.9(2) . . ?
C12 C13 H13 119.6 . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.5 . . ?
S1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.6(2) . . ?
C15 C16 H16 119.2 . . ?
C3A C4A H4A 119.4 . . ?
C3A C4A C5A 121.2(2) . . ?
C5A C4A H4A 119.4 . . ?
C2A C1A N1A 118.8(2) . . ?
C6A C1A N1A 120.5(2) . . ?
C6A C1A C2A 120.6(2) . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C11 C12 S1 119.79(18) . . ?
C13 C12 S1 118.83(18) . . ?
C13 C12 C11 121.2(2) . . ?
C6A C5A H5A 120.7 . . ?
C4A C5A C6A 118.6(2) . . ?
C4A C5A H5A 120.7 . . ?
C21A C26A H26A 119.7 . . ?
C25A C26A C21A 120.7(3) . . ?
C25A C26A H26A 119.7 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.7(2) . . ?
C25 C24 H24 120.6 . . ?
C22A C23A H23A 119.8 . . ?
C24A C23A C22A 120.4(3) . . ?
C24A C23A H23A 119.8 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.4(2) . . ?
C24 C25 H25 119.3 . . ?
C26A C25A H25A 119.2 . . ?
C24A C25A C26A 121.7(3) . . ?
C24A C25A H25A 119.2 . . ?
C23A C24A C25A 118.9(3) . . ?
C23A C24A H24A 120.6 . . ?
C25A C24A H24A 120.6 . . ?
S1A C17A H17D 109.5 . . ?
S1A C17A H17E 109.5 . . ?
S1A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
S2A C27A H27A 109.5 . . ?
S2A C27A H27B 109.5 . . ?
S2A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
S2 C27 H27D 109.5 . . ?
S2 C27 H27E 109.5 . . ?
S2 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 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
Fe2 S1 C12 C11 -8.43(19) . . . . ?
Fe2 S1 C12 C13 175.69(18) . . . . ?
Fe2 S2A C22A C21A 21.5(2) . . . . ?
Fe2 S2A C22A C23A -157.0(2) . . . . ?
Fe2 N1 C1 C6 -85.6(2) . . . . ?
Fe2 N1 C1 C2 92.7(2) . . . . ?
Fe2 N1 C11 C16 176.91(17) . . . . ?
Fe2 N1 C11 C12 -4.1(3) . . . . ?
Fe2 N1A C11A C16A -90.9(2) . . . . ?
Fe2 N1A C11A C12A 88.2(2) . . . . ?
Fe2 N1A C1A C2A 10.7(2) . . . . ?
Fe2 N1A C1A C6A -167.70(17) . . . . ?
Fe2 N2A C2A C3A 161.65(19) . . . . ?
Fe2 N2A C2A C1A -13.7(3) . . . . ?
Fe2 N2A C21A C22A -29.0(3) . . . . ?
Fe2 N2A C21A C26A 146.8(2) . . . . ?
Fe1 S1A C12A C11A -4.13(19) . . . . ?
Fe1 S1A C12A C13A 178.70(18) . . . . ?
Fe1 S2 C22 C21 23.1(2) . . . . ?
Fe1 S2 C22 C23 -157.6(2) . . . . ?
Fe1 N1 C1 C6 -171.26(17) . . . . ?
Fe1 N1 C1 C2 7.0(2) . . . . ?
Fe1 N1 C11 C16 -92.1(2) . . . . ?
Fe1 N1 C11 C12 86.9(2) . . . . ?
Fe1 N2 C21 C22 -28.5(3) . . . . ?
Fe1 N2 C21 C26 147.51(19) . . . . ?
Fe1 N2 C2 C1 -14.8(3) . . . . ?
Fe1 N2 C2 C3 161.14(18) . . . . ?
Fe1 N1A C11A C16A 176.05(17) . . . . ?
Fe1 N1A C11A C12A -4.8(3) . . . . ?
Fe1 N1A C1A C2A 97.9(2) . . . . ?
Fe1 N1A C1A C6A -80.6(2) . . . . ?
S2A C22A C21A N2A -2.2(3) . . . . ?
S2A C22A C21A C26A -178.4(2) . . . . ?
S2A C22A C23A C24A 179.3(3) . . . . ?
N1 C1 C6 C5 175.1(2) . . . . ?
N1 C1 C2 N2 3.7(3) . . . . ?
N1 C1 C2 C3 -172.63(19) . . . . ?
N1 C11 C16 C15 176.7(2) . . . . ?
N1 C11 C12 S1 9.4(3) . . . . ?
N1 C11 C12 C13 -174.8(2) . . . . ?
N2 C21 C22 S2 -3.7(3) . . . . ?
N2 C21 C22 C23 177.0(2) . . . . ?
N2 C21 C26 C25 -176.9(2) . . . . ?
N1A C11A C12A S1A 6.3(3) . . . . ?
N1A C11A C12A C13A -176.6(2) . . . . ?
C21 N2 C2 C1 158.1(2) . . . . ?
C21 N2 C2 C3 -26.0(3) . . . . ?
C21 C26 C25 C24 0.1(4) . . . . ?
C1 N1 C11 C16 31.7(3) . . . . ?
C1 N1 C11 C12 -149.3(2) . . . . ?
C1 C6 C5 C4 -0.7(3) . . . . ?
N2A C2A C3A C4A -178.0(2) . . . . ?
N2A C2A C1A N1A 0.5(3) . . . . ?
N2A C2A C1A C6A 178.9(2) . . . . ?
N2A C21A C26A C25A -176.6(3) . . . . ?
C16A C11A C12A S1A -174.48(17) . . . . ?
C16A C11A C12A C13A 2.6(3) . . . . ?
C11A N1A C1A C2A -119.5(2) . . . . ?
C11A N1A C1A C6A 62.1(3) . . . . ?
C11A C16A C15A C14A -1.3(4) . . . . ?
C14 C15 C16 C11 -0.6(4) . . . . ?
C14 C13 C12 S1 172.62(19) . . . . ?
C14 C13 C12 C11 -3.2(4) . . . . ?
C11 N1 C1 C6 58.9(3) . . . . ?
C11 N1 C1 C2 -122.8(2) . . . . ?
C2A N2A C21A C22A 155.8(2) . . . . ?
C2A N2A C21A C26A -28.5(4) . . . . ?
C2A C3A C4A C5A 0.5(4) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C6 C1 C2 N2 -178.0(2) . . . . ?
C6 C1 C2 C3 5.7(3) . . . . ?
C6 C5 C4 C3 1.8(3) . . . . ?
C22A C21A C26A C25A -0.8(4) . . . . ?
C22A C23A C24A C25A -1.1(6) . . . . ?
C22 C21 C26 C25 -0.9(3) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C3A C2A C1A N1A -175.3(2) . . . . ?
C3A C2A C1A C6A 3.1(3) . . . . ?
C3A C4A C5A C6A 1.3(4) . . . . ?
C26 C21 C22 S2 179.97(17) . . . . ?
C26 C21 C22 C23 0.7(4) . . . . ?
C13A C14A C15A C16A 1.1(4) . . . . ?
C2 N2 C21 C22 158.8(2) . . . . ?
C2 N2 C21 C26 -25.2(3) . . . . ?
C2 C1 C6 C5 -3.1(3) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C12A C13A C14A C15A 1.0(4) . . . . ?
C14A C13A C12A S1A 174.20(19) . . . . ?
C14A C13A C12A C11A -2.9(4) . . . . ?
C15 C14 C13 C12 0.1(4) . . . . ?
C21A N2A C2A C3A -22.9(4) . . . . ?
C21A N2A C2A C1A 161.8(2) . . . . ?
C21A C22A C23A C24A 0.9(5) . . . . ?
C21A C26A C25A C24A 0.6(5) . . . . ?
C15A C16A C11A N1A 178.7(2) . . . . ?
C15A C16A C11A C12A -0.5(3) . . . . ?
C13 C14 C15 C16 1.8(4) . . . . ?
C17 S1 C12 C11 95.0(2) . . . . ?
C17 S1 C12 C13 -80.9(2) . . . . ?
C16 C11 C12 S1 -171.53(17) . . . . ?
C16 C11 C12 C13 4.2(3) . . . . ?
C1A N1A C11A C16A 33.1(3) . . . . ?
C1A N1A C11A C12A -147.7(2) . . . . ?
C1A C2A C3A C4A -2.7(3) . . . . ?
C1A C6A C5A C4A -0.9(4) . . . . ?
C4 C3 C2 N2 179.5(2) . . . . ?
C4 C3 C2 C1 -4.6(3) . . . . ?
C12 C11 C16 C15 -2.4(3) . . . . ?
C5A C6A C1A N1A 177.0(2) . . . . ?
C5A C6A C1A C2A -1.4(3) . . . . ?
C26A C25A C24A C23A 0.4(6) . . . . ?
C24 C23 C22 S2 -179.0(2) . . . . ?
C24 C23 C22 C21 0.3(4) . . . . ?
C23A C22A C21A N2A 176.2(3) . . . . ?
C23A C22A C21A C26A 0.1(4) . . . . ?
C17A S1A C12A C11A 104.5(2) . . . . ?
C17A S1A C12A C13A -72.7(2) . . . . ?
C27A S2A C22A C21A -74.3(2) . . . . ?
C27A S2A C22A C23A 107.2(3) . . . . ?
C27 S2 C22 C21 -75.0(2) . . . . ?
C27 S2 C22 C23 104.3(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_dal2019
_database_code_depnum_ccdc_archive 'CCDC 2357236'
loop_
_audit_author_name
_audit_author_address
'Dale Swenson'
;The University of Iowa
United States of America
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H48 Fe2 N8, 1.5(C6 H6)'
_chemical_formula_sum            'C53 H57 Fe2 N8'
_chemical_formula_weight         917.76
_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'
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'

# start Validation Reply Form
_vrf_PLAT232_dal2019             
;
PROBLEM: Hirshfeld Test Diff (M-X)  Fe1      --N1       .       11.7 s.u.  
RESPONSE: Flagged atoms are bridging between two metal centers 
causing the B level alert.
;
# end Validation Reply Form

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1280(14)
_cell_length_b                   17.7302(18)
_cell_length_c                   18.8223(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.994(5)
_cell_angle_gamma                90
_cell_volume                     4611.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.212
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0390 before and 0.0372 after correction.
The Ratio of minimum to maximum transmission is 0.9568.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.215
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54010
_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         26.353
_diffrn_reflns_theta_min         1.474
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8041
_reflns_number_total             9396
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+2.0982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0731
_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:
 C26(H26), C16A(H16A), C23A(H23A), C25(H25), C15A(H15A), C3(H3), C26A(H26A),
 C24A(H24A), C6S(H6S), C5A(H5A), C23(H23), C5(H5), C16(H16), C6A(H6A), C4(H4),
 C3A(H3A), C14A(H14A), C25A(H25A), C15(H15), C4A(H4A), C13A(H13A), C6(H6),
 C24(H24), C5S(H5S), C13(H13), C14(H14), C1S(H1S), C8S(H8S), C4S(H4S), C2S(H2S),
  C3S(H3S), C9S(H9S), C7S(H7S)
2.b Idealised Me refined as rotating group:
 C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C), C27(H27D,H27E,H27F), C18A(H18A,
 H18B,H18C), C17A(H17A,H17B,H17C), C28(H28D,H28E,H28F), C18(H18D,H18E,H18F),
 C17(H17D,H17E,H17F)
;
_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
Fe2 Fe 0.71055(2) 0.54339(2) 0.35767(2) 0.01914(6) Uani 1 1 d . . . . .
Fe1 Fe 0.77905(2) 0.67432(2) 0.36978(2) 0.01960(6) Uani 1 1 d . . . . .
N1A N 0.69198(8) 0.63783(7) 0.27170(6) 0.0179(2) Uani 1 1 d . . . . .
N4A N 0.79799(9) 0.43833(7) 0.41722(7) 0.0216(3) Uani 1 1 d . . . . .
N2A N 0.77122(9) 0.49814(7) 0.28259(6) 0.0197(3) Uani 1 1 d . . . . .
N2 N 0.86957(9) 0.68396(7) 0.46495(6) 0.0201(3) Uani 1 1 d . . . . .
N1 N 0.69469(8) 0.61266(7) 0.44375(6) 0.0192(3) Uani 1 1 d . . . . .
N3 N 0.55772(9) 0.52256(7) 0.35470(7) 0.0227(3) Uani 1 1 d . . . . .
N3A N 0.69257(9) 0.77584(7) 0.34139(7) 0.0222(3) Uani 1 1 d . . . . .
N4 N 0.93509(9) 0.69729(7) 0.34136(7) 0.0223(3) Uani 1 1 d . . . . .
C22A C 0.79895(10) 0.38728(9) 0.35671(8) 0.0219(3) Uani 1 1 d . . . . .
C21 C 0.94413(10) 0.73616(8) 0.46738(8) 0.0199(3) Uani 1 1 d . . . . .
C11A C 0.61041(10) 0.68620(8) 0.25154(8) 0.0191(3) Uani 1 1 d . . . . .
C22 C 0.97678(10) 0.74710(9) 0.40136(8) 0.0212(3) Uani 1 1 d . . . . .
C26 C 0.98433(11) 0.78305(8) 0.52621(8) 0.0228(3) Uani 1 1 d . . . . .
H26 H 0.963796 0.777697 0.570904 0.027 Uiso 1 1 calc R U . . .
C21A C 0.78587(10) 0.42050(8) 0.28681(8) 0.0214(3) Uani 1 1 d . . . . .
C12A C 0.60391(10) 0.75188(8) 0.29181(8) 0.0213(3) Uani 1 1 d . . . . .
C16A C 0.53322(11) 0.67082(9) 0.19288(8) 0.0248(3) Uani 1 1 d . . . . .
H16A H 0.537411 0.629017 0.162115 0.030 Uiso 1 1 calc R U . . .
C2A C 0.78292(10) 0.54135(9) 0.22288(8) 0.0199(3) Uani 1 1 d . . . . .
C23A C 0.81325(11) 0.31010(9) 0.36613(10) 0.0296(4) Uani 1 1 d . . . . .
H23A H 0.823615 0.289089 0.413553 0.035 Uiso 1 1 calc R U . . .
C25 C 1.05364(12) 0.83716(9) 0.52018(9) 0.0280(4) Uani 1 1 d . . . . .
H25 H 1.080259 0.867666 0.560930 0.034 Uiso 1 1 calc R U . . .
C2 C 0.84724(10) 0.64893(8) 0.52564(8) 0.0194(3) Uani 1 1 d . . . . .
C1A C 0.73587(10) 0.61265(8) 0.21471(7) 0.0188(3) Uani 1 1 d . . . . .
C15A C 0.45108(11) 0.71587(10) 0.17935(9) 0.0317(4) Uani 1 1 d . . . . .
H15A H 0.399776 0.704569 0.139491 0.038 Uiso 1 1 calc R U . . .
C1 C 0.75535(10) 0.61265(8) 0.51480(8) 0.0200(3) Uani 1 1 d . . . . .
C3 C 0.90963(11) 0.64094(9) 0.59421(8) 0.0235(3) Uani 1 1 d . . . . .
H3 H 0.972311 0.662873 0.602313 0.028 Uiso 1 1 calc R U . . .
C26A C 0.78092(11) 0.37124(10) 0.22737(9) 0.0290(4) Uani 1 1 d . . . . .
H26A H 0.768260 0.391099 0.179445 0.035 Uiso 1 1 calc R U . . .
C27A C 0.89630(11) 0.47075(9) 0.44238(9) 0.0254(3) Uani 1 1 d . . . . .
H27A H 0.919161 0.491709 0.400784 0.038 Uiso 1 1 calc R U . . .
H27B H 0.940763 0.431097 0.465125 0.038 Uiso 1 1 calc R U . . .
H27C H 0.893783 0.510815 0.477806 0.038 Uiso 1 1 calc R U . . .
C24A C 0.81251(12) 0.26329(10) 0.30661(11) 0.0365(4) Uani 1 1 d . . . . .
H24A H 0.824426 0.210768 0.313317 0.044 Uiso 1 1 calc R U . . .
C6S C 0.77638(13) 0.99841(10) 0.43096(10) 0.0344(4) Uani 1 1 d . . . . .
H6S H 0.757333 0.983284 0.474345 0.041 Uiso 1 1 calc R U . . .
C5A C 0.79671(11) 0.63577(11) 0.10491(8) 0.0304(4) Uani 1 1 d . . . . .
H5A H 0.798303 0.666108 0.063575 0.037 Uiso 1 1 calc R U . . .
C11 C 0.59527(10) 0.62694(9) 0.44075(8) 0.0210(3) Uani 1 1 d . . . . .
C23 C 1.04492(11) 0.80208(9) 0.39607(9) 0.0277(3) Uani 1 1 d . . . . .
H23 H 1.064970 0.809125 0.351373 0.033 Uiso 1 1 calc R U . . .
C5 C 0.79022(13) 0.56938(10) 0.63998(8) 0.0311(4) Uani 1 1 d . . . . .
H5 H 0.770132 0.544061 0.678807 0.037 Uiso 1 1 calc R U . . .
C16 C 0.56218(12) 0.68061(9) 0.48516(9) 0.0276(3) Uani 1 1 d . . . . .
H16 H 0.607243 0.704325 0.523069 0.033 Uiso 1 1 calc R U . . .
C6A C 0.74040(11) 0.65731(9) 0.15406(8) 0.0245(3) Uani 1 1 d . . . . .
H6A H 0.704536 0.702968 0.146352 0.029 Uiso 1 1 calc R U . . .
C28A C 0.77128(13) 0.40081(10) 0.48054(9) 0.0337(4) Uani 1 1 d . . . . .
H28A H 0.762280 0.438930 0.516251 0.051 Uiso 1 1 calc R U . . .
H28B H 0.822941 0.366032 0.502693 0.051 Uiso 1 1 calc R U . . .
H28C H 0.710926 0.372631 0.464572 0.051 Uiso 1 1 calc R U . . .
C4 C 0.88115(12) 0.60156(9) 0.65020(8) 0.0295(4) Uani 1 1 d . . . . .
H4 H 0.924582 0.596756 0.695835 0.035 Uiso 1 1 calc R U . . .
C3A C 0.84357(11) 0.52313(10) 0.17469(8) 0.0262(3) Uani 1 1 d . . . . .
H3A H 0.880594 0.478014 0.181985 0.031 Uiso 1 1 calc R U . . .
C14A C 0.44317(12) 0.77715(10) 0.22340(10) 0.0347(4) Uani 1 1 d . . . . .
H14A H 0.385426 0.806197 0.215528 0.042 Uiso 1 1 calc R U . . .
C27 C 0.98629(11) 0.62364(9) 0.35263(9) 0.0269(3) Uani 1 1 d . . . . .
H27D H 0.985141 0.604642 0.401341 0.040 Uiso 1 1 calc R U . . .
H27E H 1.053513 0.630285 0.347776 0.040 Uiso 1 1 calc R U . . .
H27F H 0.953956 0.587440 0.316214 0.040 Uiso 1 1 calc R U . . .
C25A C 0.79428(12) 0.29405(10) 0.23779(11) 0.0356(4) Uani 1 1 d . . . . .
H25A H 0.790798 0.261981 0.196899 0.043 Uiso 1 1 calc R U . . .
C15 C 0.46490(13) 0.69941(10) 0.47450(10) 0.0342(4) Uani 1 1 d . . . . .
H15 H 0.444430 0.736446 0.504544 0.041 Uiso 1 1 calc R U . . .
C18A C 0.67719(14) 0.81684(10) 0.40633(9) 0.0328(4) Uani 1 1 d . . . . .
H18A H 0.634531 0.787305 0.430592 0.049 Uiso 1 1 calc R U . . .
H18B H 0.647287 0.865833 0.391723 0.049 Uiso 1 1 calc R U . . .
H18C H 0.739535 0.824587 0.439760 0.049 Uiso 1 1 calc R U . . .
C12 C 0.52449(10) 0.58816(9) 0.38999(8) 0.0223(3) Uani 1 1 d . . . . .
C4A C 0.85028(12) 0.56996(11) 0.11661(8) 0.0317(4) Uani 1 1 d . . . . .
H4A H 0.891824 0.556684 0.084869 0.038 Uiso 1 1 calc R U . . .
C17A C 0.74616(12) 0.82610(9) 0.30006(9) 0.0281(3) Uani 1 1 d . . . . .
H17A H 0.809393 0.838646 0.330305 0.042 Uiso 1 1 calc R U . . .
H17B H 0.709024 0.872504 0.286698 0.042 Uiso 1 1 calc R U . . .
H17C H 0.755313 0.800242 0.255962 0.042 Uiso 1 1 calc R U . . .
C13A C 0.52037(12) 0.79563(9) 0.27906(10) 0.0299(4) Uani 1 1 d . . . . .
H13A H 0.516222 0.838393 0.308667 0.036 Uiso 1 1 calc R U . . .
C6 C 0.72857(12) 0.57449(10) 0.57230(8) 0.0271(3) Uani 1 1 d . . . . .
H6 H 0.666614 0.551411 0.565021 0.033 Uiso 1 1 calc R U . . .
C24 C 1.08422(12) 0.84704(9) 0.45561(10) 0.0312(4) Uani 1 1 d . . . . .
H24 H 1.131514 0.884102 0.451895 0.037 Uiso 1 1 calc R U . . .
C28 C 0.94448(12) 0.72559(11) 0.26921(8) 0.0313(4) Uani 1 1 d . . . . .
H28D H 0.908963 0.692270 0.231335 0.047 Uiso 1 1 calc R U . . .
H28E H 1.012958 0.726567 0.266401 0.047 Uiso 1 1 calc R U . . .
H28F H 0.917729 0.776688 0.262099 0.047 Uiso 1 1 calc R U . . .
C5S C 0.71664(14) 1.04491(11) 0.38279(11) 0.0416(5) Uani 1 1 d . . . . .
H5S H 0.656838 1.061113 0.393132 0.050 Uiso 1 1 calc R U . . .
C13 C 0.42725(11) 0.60770(10) 0.37943(9) 0.0310(4) Uani 1 1 d . . . . .
H13 H 0.380912 0.581922 0.343922 0.037 Uiso 1 1 calc R U . . .
C14 C 0.39737(12) 0.66476(11) 0.42052(10) 0.0366(4) Uani 1 1 d . . . . .
H14 H 0.331405 0.679771 0.411645 0.044 Uiso 1 1 calc R U . . .
C18 C 0.50325(13) 0.50760(10) 0.27993(9) 0.0332(4) Uani 1 1 d . . . . .
H18D H 0.496496 0.554556 0.251860 0.050 Uiso 1 1 calc R U . . .
H18E H 0.438957 0.487952 0.281719 0.050 Uiso 1 1 calc R U . . .
H18F H 0.538270 0.470391 0.256732 0.050 Uiso 1 1 calc R U . . .
C1S C 0.86289(13) 0.97353(10) 0.41748(11) 0.0369(4) Uani 1 1 d . . . . .
H1S H 0.903197 0.941309 0.451165 0.044 Uiso 1 1 calc R U . . .
C17 C 0.54953(12) 0.45475(10) 0.39969(10) 0.0318(4) Uani 1 1 d . . . . .
H17D H 0.576792 0.410964 0.379262 0.048 Uiso 1 1 calc R U . . .
H17E H 0.481249 0.445290 0.399892 0.048 Uiso 1 1 calc R U . . .
H17F H 0.585174 0.463368 0.449521 0.048 Uiso 1 1 calc R U . . .
C8S C 0.45946(16) 0.93813(14) 0.46038(11) 0.0510(5) Uani 1 1 d . . . . .
H8S H 0.431679 0.895530 0.433224 0.061 Uiso 1 1 calc R U . . .
C4S C 0.74235(17) 1.06772(12) 0.32090(11) 0.0482(5) Uani 1 1 d . . . . .
H4S H 0.700671 1.099877 0.288067 0.058 Uiso 1 1 calc R U . . .
C2S C 0.89090(16) 0.99560(12) 0.35473(13) 0.0506(6) Uani 1 1 d . . . . .
H2S H 0.950450 0.978622 0.344528 0.061 Uiso 1 1 calc R U . . .
C3S C 0.8291(2) 1.04436(12) 0.30528(11) 0.0598(7) Uani 1 1 d . . . . .
H3S H 0.847501 1.060627 0.261986 0.072 Uiso 1 1 calc R U . . .
C9S C 0.41841(15) 1.00829(14) 0.44551(11) 0.0495(5) Uani 1 1 d . . . . .
H9S H 0.362363 1.014079 0.408055 0.059 Uiso 1 1 calc R U . . .
C7S C 0.54131(16) 0.92961(13) 0.51494(11) 0.0495(5) Uani 1 1 d . . . . .
H7S H 0.569706 0.881206 0.525169 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 Fe1 2.5072(4) . ?
Fe2 N1A 2.3053(12) . ?
Fe2 N4A 2.3825(13) . ?
Fe2 N2A 1.9694(12) . ?
Fe2 N1 2.0820(12) . ?
Fe2 N3 2.1798(12) . ?
Fe1 N1A 2.0967(12) . ?
Fe1 N2 1.9802(12) . ?
Fe1 N1 2.2899(12) . ?
Fe1 N3A 2.1786(13) . ?
Fe1 N4 2.4088(13) . ?
N1A C11A 1.4234(18) . ?
N1A C1A 1.4181(18) . ?
N4A C22A 1.457(2) . ?
N4A C27A 1.4868(19) . ?
N4A C28A 1.481(2) . ?
N2A C21A 1.392(2) . ?
N2A C2A 1.3981(19) . ?
N2 C21 1.3959(19) . ?
N2 C2 1.3928(19) . ?
N1 C1 1.4306(18) . ?
N1 C11 1.4168(18) . ?
N3 C12 1.464(2) . ?
N3 C18 1.481(2) . ?
N3 C17 1.489(2) . ?
N3A C12A 1.4611(19) . ?
N3A C18A 1.476(2) . ?
N3A C17A 1.489(2) . ?
N4 C22 1.4580(19) . ?
N4 C27 1.486(2) . ?
N4 C28 1.4794(19) . ?
C22A C21A 1.418(2) . ?
C22A C23A 1.389(2) . ?
C21 C22 1.426(2) . ?
C21 C26 1.407(2) . ?
C11A C12A 1.403(2) . ?
C11A C16A 1.408(2) . ?
C22 C23 1.388(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.392(2) . ?
C21A C26A 1.410(2) . ?
C12A C13A 1.391(2) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.388(2) . ?
C2A C1A 1.422(2) . ?
C2A C3A 1.409(2) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.393(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(2) . ?
C2 C1 1.425(2) . ?
C2 C3 1.411(2) . ?
C1A C6A 1.402(2) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.385(3) . ?
C1 C6 1.394(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(2) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.390(3) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.379(3) . ?
C6S H6S 0.9500 . ?
C6S C5S 1.377(3) . ?
C6S C1S 1.372(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.393(2) . ?
C5A C4A 1.383(3) . ?
C11 C16 1.409(2) . ?
C11 C12 1.410(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.382(2) . ?
C5 C6 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(2) . ?
C6A H6A 0.9500 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C4 H4 0.9500 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.392(2) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.385(2) . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C25A H25A 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.385(3) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C12 C13 1.390(2) . ?
C4A H4A 0.9500 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C13A H13A 0.9500 . ?
C6 H6 0.9500 . ?
C24 H24 0.9500 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C5S H5S 0.9500 . ?
C5S C4S 1.352(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 H14 0.9500 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C1S H1S 0.9500 . ?
C1S C2S 1.378(3) . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C8S H8S 0.9500 . ?
C8S C9S 1.376(3) . ?
C8S C7S 1.386(3) . ?
C4S H4S 0.9500 . ?
C4S C3S 1.382(4) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.428(3) . ?
C3S H3S 0.9500 . ?
C9S H9S 0.9500 . ?
C9S C7S 1.383(3) 3_676 ?
C7S C9S 1.383(3) 3_676 ?
C7S H7S 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
N1A Fe2 Fe1 51.45(3) . . ?
N1A Fe2 N4A 150.50(4) . . ?
N4A Fe2 Fe1 121.91(3) . . ?
N2A Fe2 Fe1 103.01(4) . . ?
N2A Fe2 N1A 78.18(5) . . ?
N2A Fe2 N4A 76.04(5) . . ?
N2A Fe2 N1 158.74(5) . . ?
N2A Fe2 N3 119.28(5) . . ?
N1 Fe2 Fe1 59.00(3) . . ?
N1 Fe2 N1A 95.90(5) . . ?
N1 Fe2 N4A 102.96(5) . . ?
N1 Fe2 N3 81.59(5) . . ?
N3 Fe2 Fe1 121.38(4) . . ?
N3 Fe2 N1A 97.89(4) . . ?
N3 Fe2 N4A 107.08(5) . . ?
N1A Fe1 Fe2 59.30(3) . . ?
N1A Fe1 N1 95.95(5) . . ?
N1A Fe1 N3A 80.94(5) . . ?
N1A Fe1 N4 104.67(4) . . ?
N2 Fe1 Fe2 109.06(4) . . ?
N2 Fe1 N1A 166.79(5) . . ?
N2 Fe1 N1 79.11(5) . . ?
N2 Fe1 N3A 111.99(5) . . ?
N2 Fe1 N4 74.78(5) . . ?
N1 Fe1 Fe2 51.20(3) . . ?
N1 Fe1 N4 146.28(4) . . ?
N3A Fe1 Fe2 123.81(3) . . ?
N3A Fe1 N1 101.97(5) . . ?
N3A Fe1 N4 107.36(5) . . ?
N4 Fe1 Fe2 119.35(3) . . ?
Fe1 N1A Fe2 69.25(3) . . ?
C11A N1A Fe2 126.34(9) . . ?
C11A N1A Fe1 110.07(9) . . ?
C1A N1A Fe2 107.36(9) . . ?
C1A N1A Fe1 119.63(9) . . ?
C1A N1A C11A 116.42(11) . . ?
C22A N4A Fe2 101.89(9) . . ?
C22A N4A C27A 109.22(11) . . ?
C22A N4A C28A 113.29(13) . . ?
C27A N4A Fe2 101.90(9) . . ?
C28A N4A Fe2 122.41(10) . . ?
C28A N4A C27A 107.15(12) . . ?
C21A N2A Fe2 116.34(9) . . ?
C21A N2A C2A 123.14(12) . . ?
C2A N2A Fe2 119.70(10) . . ?
C21 N2 Fe1 115.33(9) . . ?
C2 N2 Fe1 119.32(9) . . ?
C2 N2 C21 124.53(12) . . ?
Fe2 N1 Fe1 69.80(4) . . ?
C1 N1 Fe2 125.93(9) . . ?
C1 N1 Fe1 106.38(8) . . ?
C11 N1 Fe2 109.91(9) . . ?
C11 N1 Fe1 121.83(9) . . ?
C11 N1 C1 115.70(11) . . ?
C12 N3 Fe2 105.25(9) . . ?
C12 N3 C18 114.91(13) . . ?
C12 N3 C17 108.26(12) . . ?
C18 N3 Fe2 111.78(10) . . ?
C18 N3 C17 108.02(13) . . ?
C17 N3 Fe2 108.41(9) . . ?
C12A N3A Fe1 106.21(9) . . ?
C12A N3A C18A 114.69(13) . . ?
C12A N3A C17A 107.56(12) . . ?
C18A N3A Fe1 112.04(10) . . ?
C18A N3A C17A 108.43(12) . . ?
C17A N3A Fe1 107.61(9) . . ?
C22 N4 Fe1 99.87(8) . . ?
C22 N4 C27 108.38(12) . . ?
C22 N4 C28 114.00(12) . . ?
C27 N4 Fe1 105.09(9) . . ?
C28 N4 Fe1 121.46(9) . . ?
C28 N4 C27 107.17(13) . . ?
C21A C22A N4A 116.53(13) . . ?
C23A C22A N4A 122.47(14) . . ?
C23A C22A C21A 121.00(15) . . ?
N2 C21 C22 116.13(13) . . ?
N2 C21 C26 126.60(14) . . ?
C26 C21 C22 117.05(13) . . ?
C12A C11A N1A 119.76(13) . . ?
C12A C11A C16A 117.22(13) . . ?
C16A C11A N1A 123.01(14) . . ?
C21 C22 N4 116.16(13) . . ?
C23 C22 N4 122.98(14) . . ?
C23 C22 C21 120.87(14) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.26(15) . . ?
C25 C26 H26 119.4 . . ?
N2A C21A C22A 116.92(13) . . ?
N2A C21A C26A 125.83(14) . . ?
C26A C21A C22A 117.03(14) . . ?
C11A C12A N3A 116.28(13) . . ?
C13A C12A N3A 122.16(14) . . ?
C13A C12A C11A 121.21(14) . . ?
C11A C16A H16A 119.5 . . ?
C15A C16A C11A 120.94(15) . . ?
C15A C16A H16A 119.5 . . ?
N2A C2A C1A 116.33(12) . . ?
N2A C2A C3A 125.54(14) . . ?
C3A C2A C1A 117.88(14) . . ?
C22A C23A H23A 119.7 . . ?
C22A C23A C24A 120.52(17) . . ?
C24A C23A H23A 119.7 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.82(15) . . ?
C24 C25 H25 119.6 . . ?
N2 C2 C1 116.02(12) . . ?
N2 C2 C3 126.17(13) . . ?
C3 C2 C1 117.59(13) . . ?
N1A C1A C2A 117.79(12) . . ?
C6A C1A N1A 122.64(14) . . ?
C6A C1A C2A 119.40(13) . . ?
C16A C15A H15A 119.7 . . ?
C14A C15A C16A 120.66(15) . . ?
C14A C15A H15A 119.7 . . ?
C2 C1 N1 119.00(12) . . ?
C6 C1 N1 121.29(13) . . ?
C6 C1 C2 119.62(13) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.28(15) . . ?
C4 C3 H3 119.4 . . ?
C21A C26A H26A 119.5 . . ?
C25A C26A C21A 121.01(17) . . ?
C25A C26A H26A 119.5 . . ?
N4A C27A H27A 109.5 . . ?
N4A C27A H27B 109.5 . . ?
N4A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C23A C24A H24A 120.4 . . ?
C25A C24A C23A 119.24(16) . . ?
C25A C24A H24A 120.4 . . ?
C5S C6S H6S 119.4 . . ?
C1S C6S H6S 119.4 . . ?
C1S C6S C5S 121.24(18) . . ?
C6A C5A H5A 120.2 . . ?
C4A C5A H5A 120.2 . . ?
C4A C5A C6A 119.65(15) . . ?
C16 C11 N1 123.05(14) . . ?
C16 C11 C12 117.08(14) . . ?
C12 C11 N1 119.83(13) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.69(15) . . ?
C24 C23 H23 119.7 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.24(15) . . ?
C6 C5 H5 120.4 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.15(16) . . ?
C15 C16 H16 119.4 . . ?
C1A C6A H6A 119.5 . . ?
C5A C6A C1A 121.00(16) . . ?
C5A C6A H6A 119.5 . . ?
N4A C28A H28A 109.5 . . ?
N4A C28A H28B 109.5 . . ?
N4A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.56(15) . . ?
C5 C4 H4 119.7 . . ?
C2A C3A H3A 119.4 . . ?
C4A C3A C2A 121.26(16) . . ?
C4A C3A H3A 119.4 . . ?
C15A C14A H14A 120.4 . . ?
C15A C14A C13A 119.29(15) . . ?
C13A C14A H14A 120.4 . . ?
N4 C27 H27D 109.5 . . ?
N4 C27 H27E 109.5 . . ?
N4 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C26A C25A H25A 119.5 . . ?
C24A C25A C26A 121.02(16) . . ?
C24A C25A H25A 119.5 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.68(16) . . ?
C14 C15 H15 119.7 . . ?
N3A C18A H18A 109.5 . . ?
N3A C18A H18B 109.5 . . ?
N3A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C11 C12 N3 116.47(13) . . ?
C13 C12 N3 122.24(14) . . ?
C13 C12 C11 121.05(15) . . ?
C5A C4A C3A 120.26(15) . . ?
C5A C4A H4A 119.9 . . ?
C3A C4A H4A 119.9 . . ?
N3A C17A H17A 109.5 . . ?
N3A C17A H17B 109.5 . . ?
N3A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C12A C13A H13A 119.8 . . ?
C14A C13A C12A 120.33(16) . . ?
C14A C13A H13A 119.8 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.61(15) . . ?
C5 C6 H6 119.2 . . ?
C25 C24 C23 119.30(15) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N4 C28 H28D 109.5 . . ?
N4 C28 H28E 109.5 . . ?
N4 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C6S C5S H5S 119.7 . . ?
C4S C5S C6S 120.6(2) . . ?
C4S C5S H5S 119.7 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.45(16) . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.22(15) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N3 C18 H18D 109.5 . . ?
N3 C18 H18E 109.5 . . ?
N3 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C6S C1S H1S 120.2 . . ?
C6S C1S C2S 119.52(19) . . ?
C2S C1S H1S 120.2 . . ?
N3 C17 H17D 109.5 . . ?
N3 C17 H17E 109.5 . . ?
N3 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C9S C8S H8S 120.0 . . ?
C9S C8S C7S 120.0(2) . . ?
C7S C8S H8S 120.0 . . ?
C5S C4S H4S 119.9 . . ?
C5S C4S C3S 120.2(2) . . ?
C3S C4S H4S 119.9 . . ?
C1S C2S H2S 120.5 . . ?
C1S C2S C3S 119.0(2) . . ?
C3S C2S H2S 120.5 . . ?
C4S C3S C2S 119.46(19) . . ?
C4S C3S H3S 120.3 . . ?
C2S C3S H3S 120.3 . . ?
C8S C9S H9S 120.0 . . ?
C8S C9S C7S 120.07(19) . 3_676 ?
C7S C9S H9S 120.0 3_676 . ?
C8S C7S H7S 120.1 . . ?
C9S C7S C8S 119.9(2) 3_676 . ?
C9S C7S H7S 120.1 3_676 . ?

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
Fe2 N1A C11A C12A 85.10(15) . . . . ?
Fe2 N1A C11A C16A -93.70(15) . . . . ?
Fe2 N1A C1A C2A -2.74(14) . . . . ?
Fe2 N1A C1A C6A -178.06(11) . . . . ?
Fe2 N4A C22A C21A 22.63(13) . . . . ?
Fe2 N4A C22A C23A -158.28(12) . . . . ?
Fe2 N2A C21A C22A -28.05(16) . . . . ?
Fe2 N2A C21A C26A 146.37(12) . . . . ?
Fe2 N2A C2A C1A -9.56(16) . . . . ?
Fe2 N2A C2A C3A 164.51(12) . . . . ?
Fe2 N1 C1 C2 77.86(16) . . . . ?
Fe2 N1 C1 C6 -98.62(15) . . . . ?
Fe2 N1 C11 C16 -170.40(12) . . . . ?
Fe2 N1 C11 C12 7.60(16) . . . . ?
Fe2 N3 C12 C11 -25.98(14) . . . . ?
Fe2 N3 C12 C13 159.65(12) . . . . ?
Fe1 N1A C11A C12A 6.60(15) . . . . ?
Fe1 N1A C11A C16A -172.20(11) . . . . ?
Fe1 N1A C1A C2A 72.84(14) . . . . ?
Fe1 N1A C1A C6A -102.49(14) . . . . ?
Fe1 N2 C21 C22 -30.39(16) . . . . ?
Fe1 N2 C21 C26 144.02(13) . . . . ?
Fe1 N2 C2 C1 -4.42(17) . . . . ?
Fe1 N2 C2 C3 170.04(12) . . . . ?
Fe1 N1 C1 C2 1.24(15) . . . . ?
Fe1 N1 C1 C6 -175.24(12) . . . . ?
Fe1 N1 C11 C16 -92.37(15) . . . . ?
Fe1 N1 C11 C12 85.63(15) . . . . ?
Fe1 N3A C12A C11A -26.10(14) . . . . ?
Fe1 N3A C12A C13A 160.64(12) . . . . ?
Fe1 N4 C22 C21 29.59(14) . . . . ?
Fe1 N4 C22 C23 -150.85(13) . . . . ?
N1A C11A C12A N3A 14.33(19) . . . . ?
N1A C11A C12A C13A -172.33(14) . . . . ?
N1A C11A C16A C15A 173.96(14) . . . . ?
N1A C1A C6A C5A 169.96(13) . . . . ?
N4A C22A C21A N2A -1.42(18) . . . . ?
N4A C22A C21A C26A -176.34(12) . . . . ?
N4A C22A C23A C24A 179.26(13) . . . . ?
N2A C21A C26A C25A -178.23(14) . . . . ?
N2A C2A C1A N1A 7.73(18) . . . . ?
N2A C2A C1A C6A -176.79(13) . . . . ?
N2A C2A C3A C4A 179.99(14) . . . . ?
N2 C21 C22 N4 -5.78(19) . . . . ?
N2 C21 C22 C23 174.65(14) . . . . ?
N2 C21 C26 C25 -174.99(14) . . . . ?
N2 C2 C1 N1 1.70(19) . . . . ?
N2 C2 C1 C6 178.24(13) . . . . ?
N2 C2 C3 C4 -176.85(14) . . . . ?
N1 C1 C6 C5 175.02(15) . . . . ?
N1 C11 C16 C15 172.07(14) . . . . ?
N1 C11 C12 N3 13.80(19) . . . . ?
N1 C11 C12 C13 -171.77(14) . . . . ?
N3 C12 C13 C14 172.19(14) . . . . ?
N3A C12A C13A C14A 169.59(14) . . . . ?
N4 C22 C23 C24 -178.46(15) . . . . ?
C22A C21A C26A C25A -3.8(2) . . . . ?
C22A C23A C24A C25A -2.1(2) . . . . ?
C21 N2 C2 C1 164.73(13) . . . . ?
C21 N2 C2 C3 -20.8(2) . . . . ?
C21 C22 C23 C24 1.1(2) . . . . ?
C21 C26 C25 C24 0.8(2) . . . . ?
C11A N1A C1A C2A -150.81(12) . . . . ?
C11A N1A C1A C6A 33.87(19) . . . . ?
C11A C12A C13A C14A -3.3(2) . . . . ?
C11A C16A C15A C14A 0.0(2) . . . . ?
C22 C21 C26 C25 -0.6(2) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C26 C21 C22 N4 179.26(13) . . . . ?
C26 C21 C22 C23 -0.3(2) . . . . ?
C26 C25 C24 C23 0.0(3) . . . . ?
C21A N2A C2A C1A 159.68(13) . . . . ?
C21A N2A C2A C3A -26.2(2) . . . . ?
C21A C22A C23A C24A -1.7(2) . . . . ?
C21A C26A C25A C24A 0.2(2) . . . . ?
C12A C11A C16A C15A -4.9(2) . . . . ?
C16A C11A C12A N3A -166.80(13) . . . . ?
C16A C11A C12A C13A 6.5(2) . . . . ?
C16A C15A C14A C13A 3.4(3) . . . . ?
C2A N2A C21A C22A 162.37(13) . . . . ?
C2A N2A C21A C26A -23.2(2) . . . . ?
C2A C1A C6A C5A -5.3(2) . . . . ?
C2A C3A C4A C5A -0.2(2) . . . . ?
C23A C22A C21A N2A 179.48(13) . . . . ?
C23A C22A C21A C26A 4.6(2) . . . . ?
C23A C24A C25A C26A 2.8(2) . . . . ?
C2 N2 C21 C22 160.07(13) . . . . ?
C2 N2 C21 C26 -25.5(2) . . . . ?
C2 C1 C6 C5 -1.4(2) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C1A N1A C11A C12A -133.71(14) . . . . ?
C1A N1A C11A C16A 47.49(19) . . . . ?
C1A C2A C3A C4A -6.0(2) . . . . ?
C15A C14A C13A C12A -1.7(3) . . . . ?
C1 N1 C11 C16 39.5(2) . . . . ?
C1 N1 C11 C12 -142.52(14) . . . . ?
C1 C2 C3 C4 -2.5(2) . . . . ?
C3 C2 C1 N1 -173.26(13) . . . . ?
C3 C2 C1 C6 3.3(2) . . . . ?
C27A N4A C22A C21A -84.63(15) . . . . ?
C27A N4A C22A C23A 94.47(16) . . . . ?
C6S C5S C4S C3S 0.1(3) . . . . ?
C6S C1S C2S C3S 0.3(3) . . . . ?
C11 N1 C1 C2 -137.49(14) . . . . ?
C11 N1 C1 C6 46.0(2) . . . . ?
C11 C16 C15 C14 1.2(2) . . . . ?
C11 C12 C13 C14 -1.9(2) . . . . ?
C16 C11 C12 N3 -168.09(13) . . . . ?
C16 C11 C12 C13 6.3(2) . . . . ?
C16 C15 C14 C13 3.5(3) . . . . ?
C6A C5A C4A C3A 3.9(2) . . . . ?
C28A N4A C22A C21A 156.02(13) . . . . ?
C28A N4A C22A C23A -24.88(19) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
C3A C2A C1A N1A -166.81(13) . . . . ?
C3A C2A C1A C6A 8.7(2) . . . . ?
C27 N4 C22 C21 -80.06(15) . . . . ?
C27 N4 C22 C23 99.50(17) . . . . ?
C18A N3A C12A C11A -150.42(13) . . . . ?
C18A N3A C12A C13A 36.3(2) . . . . ?
C12 C11 C16 C15 -6.0(2) . . . . ?
C12 C13 C14 C15 -3.1(2) . . . . ?
C4A C5A C6A C1A -1.1(2) . . . . ?
C17A N3A C12A C11A 88.90(15) . . . . ?
C17A N3A C12A C13A -84.37(17) . . . . ?
C6 C5 C4 C3 2.2(2) . . . . ?
C28 N4 C22 C21 160.70(13) . . . . ?
C28 N4 C22 C23 -19.7(2) . . . . ?
C5S C6S C1S C2S 0.2(3) . . . . ?
C5S C4S C3S C2S 0.4(3) . . . . ?
C18 N3 C12 C11 -149.39(13) . . . . ?
C18 N3 C12 C13 36.24(19) . . . . ?
C1S C6S C5S C4S -0.5(3) . . . . ?
C1S C2S C3S C4S -0.7(3) . . . . ?
C17 N3 C12 C11 89.78(15) . . . . ?
C17 N3 C12 C13 -84.59(17) . . . . ?
C9S C8S C7S C9S 0.1(4) . . . 3_676 ?
C7S C8S C9S C7S -0.1(4) . . . 3_676 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dal2216
_database_code_depnum_ccdc_archive 'CCDC 2357238'
loop_
_audit_author_name
_audit_author_address
'Dale Swenson'
;The University of Iowa
United States of America
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_audit_creation_date             2023-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C44 H48 Fe2 N8), C6 H6'
_chemical_formula_sum            'C94 H102 Fe4 N16'
_chemical_formula_weight         1679.31
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.495(4)
_cell_length_b                   17.190(5)
_cell_length_c                   20.268(7)
_cell_angle_alpha                68.265(17)
_cell_angle_beta                 89.15(2)
_cell_angle_gamma                87.363(15)
_cell_volume                     4686(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9743
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.265
_cell_measurement_theta_min      2.374
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1621 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.8126.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'irregular prism-like'
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1601
_diffrn_reflns_av_unetI/netI     0.2034
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67764
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.595
_diffrn_reflns_theta_min         1.899
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8-Venture Duo'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9051
_reflns_number_total             19187
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.425
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1043
_refine_ls_number_reflns         19187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1858
_refine_ls_R_factor_gt           0.0985
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1411P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2482
_refine_ls_wR_factor_ref         0.2968
_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:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C26(H26), C27(H27), C28(H28), C29(H29),
  C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40),
 C41(H41), C48(H48), C49(H49), C50(H50), C51(H51), C54(H54), C55(H55), C56(H56),
  C57(H57), C60(H60), C61(H61), C62(H62), C63(H63), C70(H70), C71(H71),
 C72(H72), C73(H73), C76(H76), C77(H77), C78(H78), C79(H79), C82(H82), C83(H83),
  C84(H84), C85(H85), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C)
;
_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 0.24065(7) 0.66930(6) -0.04777(5) 0.0315(3) Uani 1 1 d . . . . .
Fe2 Fe 0.36029(7) 0.75669(6) -0.01149(5) 0.0300(3) Uani 1 1 d . . . . .
N11 N 0.2726(4) 0.6017(4) -0.1216(3) 0.0367(15) Uani 1 1 d . . . . .
N12 N 0.2814(4) 0.5580(3) 0.0196(3) 0.0297(13) Uani 1 1 d . . . . .
N13 N 0.2745(4) 0.6905(3) 0.0674(3) 0.0297(13) Uani 1 1 d . . . . .
N14 N 0.3335(4) 0.8541(4) 0.0309(3) 0.0345(14) Uani 1 1 d . . . . .
N21 N 0.5099(4) 0.7093(4) 0.0179(3) 0.0323(14) Uani 1 1 d . . . . .
N22 N 0.4263(4) 0.8076(4) -0.1019(3) 0.0348(14) Uani 1 1 d . . . . .
N23 N 0.2373(3) 0.7935(4) -0.1039(3) 0.0305(13) Uani 1 1 d . . . . .
N24 N 0.0942(4) 0.6881(4) -0.0388(3) 0.0309(13) Uani 1 1 d . . . . .
C1 C 0.3759(5) 0.6057(5) -0.1297(4) 0.045(2) Uani 1 1 d . . . . .
H1A H 0.393438 0.663985 -0.143443 0.067 Uiso 1 1 calc R U . . .
H1B H 0.395865 0.584374 -0.166497 0.067 Uiso 1 1 calc R U . . .
H1C H 0.405524 0.571451 -0.084507 0.067 Uiso 1 1 calc R U . . .
C2 C 0.2302(6) 0.6325(5) -0.1933(4) 0.050(2) Uani 1 1 d . . . . .
H2A H 0.163217 0.626639 -0.188899 0.074 Uiso 1 1 calc R U . . .
H2B H 0.255904 0.599640 -0.220287 0.074 Uiso 1 1 calc R U . . .
H2C H 0.243413 0.691675 -0.218179 0.074 Uiso 1 1 calc R U . . .
C3 C 0.2499(4) 0.5163(4) -0.0778(4) 0.0327(17) Uani 1 1 d . . . . .
C4 C 0.2221(5) 0.4584(5) -0.1060(4) 0.0390(19) Uani 1 1 d . . . . .
H4 H 0.219178 0.473562 -0.156037 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1986(5) 0.3786(5) -0.0613(5) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.180733 0.338797 -0.080482 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2016(5) 0.3574(5) 0.0122(5) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.186646 0.302722 0.043097 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2261(5) 0.4152(4) 0.0397(4) 0.0367(18) Uani 1 1 d . . . . .
H7 H 0.223466 0.401129 0.089667 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2554(5) 0.4957(5) -0.0045(4) 0.0347(17) Uani 1 1 d . . . . .
C9 C 0.3140(4) 0.5407(4) 0.0893(4) 0.0312(16) Uani 1 1 d . . . . .
C10 C 0.3587(5) 0.4676(5) 0.1322(4) 0.0385(18) Uani 1 1 d . . . . .
H10 H 0.369506 0.424386 0.114001 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3886(5) 0.4532(5) 0.1998(4) 0.0376(18) Uani 1 1 d . . . . .
H11 H 0.417847 0.400997 0.227814 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3749(5) 0.5179(5) 0.2268(4) 0.0378(18) Uani 1 1 d . . . . .
H12 H 0.392983 0.508766 0.274028 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3353(5) 0.5941(5) 0.1845(4) 0.0336(17) Uani 1 1 d . . . . .
H13 H 0.327642 0.637982 0.202277 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3058(4) 0.6075(4) 0.1143(3) 0.0276(15) Uani 1 1 d . . . . .
C15 C 0.2290(4) 0.7444(5) 0.0972(3) 0.0285(16) Uani 1 1 d . . . . .
C16 C 0.1594(5) 0.7159(5) 0.1501(4) 0.0360(18) Uani 1 1 d . . . . .
H16 H 0.144775 0.658536 0.169323 0.043 Uiso 1 1 calc R U . . .
C17 C 0.1125(5) 0.7752(6) 0.1734(4) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.065619 0.757004 0.208274 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1329(5) 0.8577(6) 0.1470(5) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.099170 0.896368 0.162618 0.058 Uiso 1 1 calc R U . . .
C19 C 0.2007(5) 0.8844(5) 0.0990(4) 0.045(2) Uani 1 1 d . . . . .
H19 H 0.215206 0.941801 0.081513 0.054 Uiso 1 1 calc R U . . .
C20 C 0.2503(5) 0.8285(5) 0.0744(4) 0.0371(18) Uani 1 1 d . . . . .
C21 C 0.4096(5) 0.8586(5) 0.0775(4) 0.0394(18) Uani 1 1 d . . . . .
H21A H 0.418026 0.804533 0.116954 0.059 Uiso 1 1 calc R U . . .
H21B H 0.394018 0.902513 0.096269 0.059 Uiso 1 1 calc R U . . .
H21C H 0.466809 0.871691 0.049989 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3240(5) 0.9362(4) -0.0291(4) 0.043(2) Uani 1 1 d . . . . .
H22A H 0.379541 0.944849 -0.058662 0.065 Uiso 1 1 calc R U . . .
H22B H 0.316220 0.981142 -0.010402 0.065 Uiso 1 1 calc R U . . .
H22C H 0.269934 0.936808 -0.057777 0.065 Uiso 1 1 calc R U . . .
C23 C 0.5387(5) 0.6753(5) 0.0933(4) 0.0391(18) Uani 1 1 d . . . . .
H23A H 0.529679 0.718871 0.113376 0.059 Uiso 1 1 calc R U . . .
H23B H 0.604110 0.656971 0.096675 0.059 Uiso 1 1 calc R U . . .
H23C H 0.501505 0.627444 0.119726 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5283(5) 0.6425(4) -0.0120(4) 0.0377(18) Uani 1 1 d . . . . .
H24A H 0.487637 0.596073 0.010817 0.057 Uiso 1 1 calc R U . . .
H24B H 0.592879 0.621917 -0.003168 0.057 Uiso 1 1 calc R U . . .
H24C H 0.516515 0.665766 -0.063285 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5553(5) 0.7841(4) -0.0265(4) 0.0314(16) Uani 1 1 d . . . . .
C26 C 0.6385(5) 0.8081(5) -0.0050(4) 0.0375(18) Uani 1 1 d . . . . .
H26 H 0.666502 0.774368 0.038997 0.045 Uiso 1 1 calc R U . . .
C27 C 0.6796(5) 0.8823(5) -0.0493(4) 0.047(2) Uani 1 1 d . . . . .
H27 H 0.735932 0.898714 -0.036109 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6359(5) 0.9306(5) -0.1125(5) 0.050(2) Uani 1 1 d . . . . .
H28 H 0.662843 0.980796 -0.142546 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5542(5) 0.9076(5) -0.1330(4) 0.0387(18) Uani 1 1 d . . . . .
H29 H 0.526132 0.942848 -0.176567 0.046 Uiso 1 1 calc R U . . .
C30 C 0.5114(4) 0.8336(4) -0.0913(4) 0.0343(17) Uani 1 1 d . . . . .
C31 C 0.3839(5) 0.8345(4) -0.1687(4) 0.0326(17) Uani 1 1 d . . . . .
C32 C 0.4302(5) 0.8602(5) -0.2344(4) 0.0422(19) Uani 1 1 d . . . . .
H32 H 0.495733 0.860892 -0.234650 0.051 Uiso 1 1 calc R U . . .
C33 C 0.3844(6) 0.8842(5) -0.2980(5) 0.053(2) Uani 1 1 d . . . . .
H33 H 0.417728 0.900662 -0.341355 0.064 Uiso 1 1 calc R U . . .
C34 C 0.2867(5) 0.8840(6) -0.2982(4) 0.051(2) Uani 1 1 d . . . . .
H34 H 0.254049 0.902066 -0.341977 0.061 Uiso 1 1 calc R U . . .
C35 C 0.2400(5) 0.8582(4) -0.2360(4) 0.0369(18) Uani 1 1 d . . . . .
H35 H 0.174450 0.858371 -0.236855 0.044 Uiso 1 1 calc R U . . .
C36 C 0.2862(4) 0.8308(4) -0.1695(3) 0.0302(16) Uani 1 1 d . . . . .
C37 C 0.1499(4) 0.8294(4) -0.0951(4) 0.0295(16) Uani 1 1 d . . . . .
C38 C 0.1298(4) 0.9177(4) -0.1238(4) 0.0343(17) Uani 1 1 d . . . . .
H38 H 0.171752 0.954066 -0.155695 0.041 Uiso 1 1 calc R U . . .
C39 C 0.0514(5) 0.9493(5) -0.1055(4) 0.046(2) Uani 1 1 d . . . . .
H39 H 0.040255 1.008394 -0.124945 0.055 Uiso 1 1 calc R U . . .
C40 C -0.0137(5) 0.9015(5) -0.0604(5) 0.052(2) Uani 1 1 d . . . . .
H40 H -0.065863 0.926420 -0.045705 0.063 Uiso 1 1 calc R U . . .
C41 C 0.0008(5) 0.8140(5) -0.0371(4) 0.0420(19) Uani 1 1 d . . . . .
H41 H -0.044658 0.778228 -0.009025 0.050 Uiso 1 1 calc R U . . .
C42 C 0.0815(5) 0.7801(4) -0.0551(4) 0.0310(16) Uani 1 1 d . . . . .
C43 C 0.0455(5) 0.6695(5) -0.0960(4) 0.0358(17) Uani 1 1 d . . . . .
H43A H 0.067839 0.705788 -0.142643 0.054 Uiso 1 1 calc R U . . .
H43B H -0.021180 0.679968 -0.092901 0.054 Uiso 1 1 calc R U . . .
H43C H 0.058057 0.610690 -0.089724 0.054 Uiso 1 1 calc R U . . .
C44 C 0.0606(5) 0.6348(4) 0.0311(4) 0.0385(18) Uani 1 1 d . . . . .
H44A H 0.081513 0.576533 0.041105 0.058 Uiso 1 1 calc R U . . .
H44B H -0.007047 0.638896 0.031483 0.058 Uiso 1 1 calc R U . . .
H44C H 0.084835 0.653359 0.067466 0.058 Uiso 1 1 calc R U . . .
Fe3 Fe 0.24826(7) 1.32798(6) -0.43916(5) 0.0311(3) Uani 1 1 d . . . . .
Fe4 Fe 0.37058(7) 1.23828(6) -0.34230(5) 0.0305(3) Uani 1 1 d . . . . .
N31 N 0.1018(4) 1.3177(4) -0.4235(3) 0.0339(14) Uani 1 1 d . . . . .
N32 N 0.2492(4) 1.2025(3) -0.4104(3) 0.0286(13) Uani 1 1 d . . . . .
N33 N 0.4393(4) 1.1767(4) -0.3923(3) 0.0346(14) Uani 1 1 d . . . . .
N34 N 0.5218(4) 1.2795(4) -0.3436(3) 0.0343(14) Uani 1 1 d . . . . .
N41 N 0.2765(4) 1.3884(4) -0.5566(3) 0.0370(15) Uani 1 1 d . . . . .
N42 N 0.2881(4) 1.4389(4) -0.4467(3) 0.0326(14) Uani 1 1 d . . . . .
N43 N 0.2846(4) 1.3148(4) -0.3125(3) 0.0311(13) Uani 1 1 d . . . . .
N44 N 0.3410(4) 1.1484(4) -0.2355(3) 0.0327(14) Uani 1 1 d . . . . .
C45 C 0.4177(5) 1.1478(5) -0.1871(4) 0.043(2) Uani 1 1 d . . . . .
H45A H 0.474062 1.123067 -0.200010 0.064 Uiso 1 1 calc R U . . .
H45B H 0.401089 1.114617 -0.137957 0.064 Uiso 1 1 calc R U . . .
H45C H 0.428475 1.205409 -0.191508 0.064 Uiso 1 1 calc R U . . .
C46 C 0.3352(5) 1.0629(4) -0.2368(4) 0.0409(19) Uani 1 1 d . . . . .
H46A H 0.281076 1.061240 -0.264567 0.061 Uiso 1 1 calc R U . . .
H46B H 0.329411 1.022294 -0.188111 0.061 Uiso 1 1 calc R U . . .
H46C H 0.391147 1.048899 -0.258486 0.061 Uiso 1 1 calc R U . . .
C47 C 0.2583(5) 1.1835(5) -0.2142(4) 0.0332(17) Uani 1 1 d . . . . .
C48 C 0.2049(5) 1.1371(5) -0.1571(4) 0.0393(19) Uani 1 1 d . . . . .
H48 H 0.217885 1.078378 -0.135860 0.047 Uiso 1 1 calc R U . . .
C49 C 0.1339(5) 1.1720(6) -0.1297(4) 0.047(2) Uani 1 1 d . . . . .
H49 H 0.098663 1.138573 -0.090372 0.056 Uiso 1 1 calc R U . . .
C50 C 0.1160(5) 1.2571(6) -0.1617(4) 0.044(2) Uani 1 1 d . . . . .
H50 H 0.068694 1.283099 -0.143050 0.052 Uiso 1 1 calc R U . . .
C51 C 0.1659(5) 1.3060(5) -0.2208(4) 0.0371(18) Uani 1 1 d . . . . .
H51 H 0.151388 1.364458 -0.242199 0.044 Uiso 1 1 calc R U . . .
C52 C 0.2367(4) 1.2700(5) -0.2489(4) 0.0315(16) Uani 1 1 d . . . . .
C53 C 0.3126(4) 1.3957(4) -0.3203(3) 0.0274(15) Uani 1 1 d . . . . .
C54 C 0.3431(5) 1.4129(5) -0.2620(4) 0.0361(17) Uani 1 1 d . . . . .
H54 H 0.336552 1.372321 -0.215397 0.043 Uiso 1 1 calc R U . . .
C55 C 0.3823(5) 1.4875(5) -0.2709(4) 0.0422(19) Uani 1 1 d . . . . .
H55 H 0.402149 1.497999 -0.230625 0.051 Uiso 1 1 calc R U . . .
C56 C 0.3929(5) 1.5469(5) -0.3379(4) 0.0405(19) Uani 1 1 d . . . . .
H56 H 0.419527 1.598573 -0.343887 0.049 Uiso 1 1 calc R U . . .
C57 C 0.3648(5) 1.5313(5) -0.3962(4) 0.0394(18) Uani 1 1 d . . . . .
H57 H 0.376387 1.571221 -0.442268 0.047 Uiso 1 1 calc R U . . .
C58 C 0.3200(5) 1.4589(5) -0.3899(4) 0.0338(17) Uani 1 1 d . . . . .
C59 C 0.2587(4) 1.5011(4) -0.5112(4) 0.0307(16) Uani 1 1 d . . . . .
C60 C 0.2301(5) 1.5841(5) -0.5209(4) 0.042(2) Uani 1 1 d . . . . .
H60 H 0.230773 1.602323 -0.481956 0.051 Uiso 1 1 calc R U . . .
C61 C 0.2007(5) 1.6398(5) -0.5879(5) 0.051(2) Uani 1 1 d . . . . .
H61 H 0.182806 1.695930 -0.594152 0.061 Uiso 1 1 calc R U . . .
C62 C 0.1971(5) 1.6152(5) -0.6447(4) 0.048(2) Uani 1 1 d . . . . .
H62 H 0.178045 1.654245 -0.689934 0.057 Uiso 1 1 calc R U . . .
C63 C 0.2211(5) 1.5337(5) -0.6359(4) 0.0395(19) Uani 1 1 d . . . . .
H63 H 0.216608 1.516226 -0.674984 0.047 Uiso 1 1 calc R U . . .
C64 C 0.2520(4) 1.4761(4) -0.5701(4) 0.0326(17) Uani 1 1 d . . . . .
C65 C 0.3783(5) 1.3768(5) -0.5618(4) 0.0421(19) Uani 1 1 d . . . . .
H65A H 0.408993 1.396390 -0.528446 0.063 Uiso 1 1 calc R U . . .
H65B H 0.398344 1.409125 -0.610323 0.063 Uiso 1 1 calc R U . . .
H65C H 0.394697 1.317268 -0.550226 0.063 Uiso 1 1 calc R U . . .
C66 C 0.2348(6) 1.3548(6) -0.6070(4) 0.050(2) Uani 1 1 d . . . . .
H66A H 0.249621 1.294510 -0.591378 0.075 Uiso 1 1 calc R U . . .
H66B H 0.259839 1.383266 -0.654673 0.075 Uiso 1 1 calc R U . . .
H66C H 0.167634 1.364717 -0.608001 0.075 Uiso 1 1 calc R U . . .
C67 C 0.0645(5) 1.3788(5) -0.3913(4) 0.0434(19) Uani 1 1 d . . . . .
H67A H 0.090769 1.364066 -0.343673 0.065 Uiso 1 1 calc R U . . .
H67B H -0.002903 1.376540 -0.387930 0.065 Uiso 1 1 calc R U . . .
H67C H 0.081362 1.435636 -0.421214 0.065 Uiso 1 1 calc R U . . .
C68 C 0.0527(5) 1.3357(5) -0.4914(4) 0.0385(18) Uani 1 1 d . . . . .
H68A H 0.057657 1.394965 -0.521425 0.058 Uiso 1 1 calc R U . . .
H68B H -0.012535 1.323116 -0.481898 0.058 Uiso 1 1 calc R U . . .
H68C H 0.080451 1.300787 -0.515943 0.058 Uiso 1 1 calc R U . . .
C69 C 0.0908(5) 1.2295(5) -0.3786(4) 0.0332(17) Uani 1 1 d . . . . .
C70 C 0.0082(5) 1.2007(6) -0.3416(4) 0.048(2) Uani 1 1 d . . . . .
H70 H -0.039430 1.239854 -0.340031 0.057 Uiso 1 1 calc R U . . .
C71 C -0.0033(6) 1.1162(6) -0.3077(5) 0.061(3) Uani 1 1 d . . . . .
H71 H -0.058395 1.096587 -0.282229 0.073 Uiso 1 1 calc R U . . .
C72 C 0.0677(6) 1.0589(5) -0.3114(4) 0.052(2) Uani 1 1 d . . . . .
H72 H 0.059389 1.000390 -0.289779 0.063 Uiso 1 1 calc R U . . .
C73 C 0.1468(5) 1.0868(5) -0.3451(4) 0.048(2) Uani 1 1 d . . . . .
H73 H 0.193404 1.046632 -0.346205 0.058 Uiso 1 1 calc R U . . .
C74 C 0.1647(5) 1.1723(4) -0.3791(3) 0.0327(17) Uani 1 1 d . . . . .
C75 C 0.2985(5) 1.1569(5) -0.4457(4) 0.0369(18) Uani 1 1 d . . . . .
C76 C 0.2529(6) 1.1239(5) -0.4887(4) 0.048(2) Uani 1 1 d . . . . .
H76 H 0.187474 1.129670 -0.492011 0.057 Uiso 1 1 calc R U . . .
C77 C 0.3017(6) 1.0822(6) -0.5275(5) 0.060(3) Uani 1 1 d . . . . .
H77 H 0.269763 1.058051 -0.555303 0.072 Uiso 1 1 calc R U . . .
C78 C 0.3953(6) 1.0773(6) -0.5242(5) 0.063(3) Uani 1 1 d . . . . .
H78 H 0.429251 1.052084 -0.552011 0.076 Uiso 1 1 calc R U . . .
C79 C 0.4428(6) 1.1087(5) -0.4806(4) 0.049(2) Uani 1 1 d . . . . .
H79 H 0.508397 1.105541 -0.479958 0.059 Uiso 1 1 calc R U . . .
C80 C 0.3951(5) 1.1448(5) -0.4380(4) 0.0385(18) Uani 1 1 d . . . . .
C81 C 0.5255(4) 1.1465(5) -0.3617(4) 0.0355(17) Uani 1 1 d . . . . .
C82 C 0.5669(5) 1.0665(5) -0.3487(4) 0.047(2) Uani 1 1 d . . . . .
H82 H 0.536708 1.027985 -0.363710 0.056 Uiso 1 1 calc R U . . .
C83 C 0.6504(5) 1.0436(5) -0.3146(4) 0.049(2) Uani 1 1 d . . . . .
H83 H 0.678532 0.990503 -0.308955 0.059 Uiso 1 1 calc R U . . .
C84 C 0.6957(5) 1.0958(5) -0.2878(4) 0.050(2) Uani 1 1 d . . . . .
H84 H 0.752871 1.078471 -0.263366 0.060 Uiso 1 1 calc R U . . .
C85 C 0.6541(5) 1.1739(5) -0.2982(4) 0.047(2) Uani 1 1 d . . . . .
H85 H 0.683224 1.209946 -0.279814 0.056 Uiso 1 1 calc R U . . .
C86 C 0.5710(5) 1.2008(4) -0.3347(4) 0.0332(17) Uani 1 1 d . . . . .
C87 C 0.5340(5) 1.3408(5) -0.4169(4) 0.0399(19) Uani 1 1 d . . . . .
H87A H 0.522950 1.313884 -0.450856 0.060 Uiso 1 1 calc R U . . .
H87B H 0.597192 1.360311 -0.422537 0.060 Uiso 1 1 calc R U . . .
H87C H 0.490095 1.388591 -0.425609 0.060 Uiso 1 1 calc R U . . .
C88 C 0.5498(5) 1.3188(5) -0.2939(4) 0.043(2) Uani 1 1 d . . . . .
H88A H 0.506130 1.365341 -0.297280 0.065 Uiso 1 1 calc R U . . .
H88B H 0.611882 1.339899 -0.306105 0.065 Uiso 1 1 calc R U . . .
H88C H 0.549928 1.277104 -0.245314 0.065 Uiso 1 1 calc R U . . .
C89 C 0.0558(10) 1.5383(7) -0.3049(7) 0.096(4) Uani 1 1 d . . . . .
H89 H 0.096826 1.510403 -0.326791 0.115 Uiso 1 1 calc R U . . .
C90 C 0.0576(10) 1.6224(8) -0.3212(7) 0.101(5) Uani 1 1 d . . . . .
H90 H 0.104502 1.652184 -0.352333 0.121 Uiso 1 1 calc R U . . .
C91 C -0.0038(12) 1.6662(7) -0.2957(7) 0.107(5) Uani 1 1 d . . . . .
H91 H -0.004585 1.725712 -0.312288 0.129 Uiso 1 1 calc R U . . .
C92 C -0.0655(11) 1.6208(8) -0.2443(8) 0.110(5) Uani 1 1 d . . . . .
H92 H -0.103793 1.648673 -0.220727 0.133 Uiso 1 1 calc R U . . .
C93 C -0.0719(9) 1.5366(8) -0.2272(7) 0.096(4) Uani 1 1 d . . . . .
H93 H -0.119476 1.507200 -0.196591 0.115 Uiso 1 1 calc R U . . .
C94 C -0.0086(11) 1.4948(7) -0.2550(8) 0.117(5) Uani 1 1 d . . . . .
H94 H -0.009012 1.435481 -0.239721 0.141 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 Fe2 2.6269(15) . ?
Fe1 N11 2.242(6) . ?
Fe1 N12 1.964(6) . ?
Fe1 N23 2.012(6) . ?
Fe1 N24 2.148(6) . ?
Fe2 N13 2.031(5) . ?
Fe2 N14 2.165(6) . ?
Fe2 N21 2.289(6) . ?
Fe2 N22 1.969(6) . ?
N11 C1 1.506(9) . ?
N11 C2 1.482(9) . ?
N11 C3 1.456(9) . ?
N12 C8 1.399(9) . ?
N12 C9 1.416(9) . ?
N13 C14 1.447(8) . ?
N13 C15 1.415(8) . ?
N14 C20 1.468(9) . ?
N14 C21 1.486(8) . ?
N14 C22 1.485(8) . ?
N21 C23 1.478(8) . ?
N21 C24 1.497(9) . ?
N21 C25 1.449(8) . ?
N22 C30 1.378(8) . ?
N22 C31 1.399(9) . ?
N23 C36 1.436(8) . ?
N23 C37 1.421(8) . ?
N24 C42 1.493(9) . ?
N24 C43 1.506(8) . ?
N24 C44 1.463(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.395(10) . ?
C3 C8 1.396(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.423(10) . ?
C9 C10 1.374(10) . ?
C9 C14 1.415(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.416(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.426(9) . ?
C15 C16 1.426(9) . ?
C15 C20 1.393(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.416(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.362(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.343(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.404(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.417(9) . ?
C25 C30 1.414(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.412(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.407(9) . ?
C31 C32 1.410(10) . ?
C31 C36 1.420(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.415(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.355(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.419(9) . ?
C37 C38 1.429(9) . ?
C37 C42 1.380(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.342(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.406(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Fe3 Fe4 2.6428(16) . ?
Fe3 N31 2.147(6) . ?
Fe3 N32 2.014(6) . ?
Fe3 N41 2.256(6) . ?
Fe3 N42 1.968(6) . ?
Fe4 N33 1.951(6) . ?
Fe4 N34 2.332(5) . ?
Fe4 N43 2.016(6) . ?
Fe4 N44 2.194(6) . ?
N31 C67 1.506(9) . ?
N31 C68 1.481(9) . ?
N31 C69 1.466(9) . ?
N32 C74 1.402(8) . ?
N32 C75 1.410(9) . ?
N33 C80 1.412(9) . ?
N33 C81 1.394(8) . ?
N34 C86 1.452(9) . ?
N34 C87 1.482(9) . ?
N34 C88 1.474(9) . ?
N41 C64 1.457(9) . ?
N41 C65 1.488(9) . ?
N41 C66 1.494(9) . ?
N42 C58 1.407(9) . ?
N42 C59 1.405(8) . ?
N43 C52 1.422(8) . ?
N43 C53 1.418(8) . ?
N44 C45 1.491(8) . ?
N44 C46 1.485(9) . ?
N44 C47 1.449(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.386(9) . ?
C47 C52 1.411(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.377(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.397(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.395(10) . ?
C53 C54 1.403(9) . ?
C53 C58 1.433(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.375(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.375(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.376(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.394(10) . ?
C59 C60 1.410(10) . ?
C59 C64 1.416(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.401(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.366(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.374(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.400(9) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.413(10) . ?
C69 C74 1.422(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.375(12) . ?
C71 H71 0.9500 . ?
C71 C72 1.411(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.341(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.407(10) . ?
C75 C76 1.391(10) . ?
C75 C80 1.407(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.409(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.357(12) . ?
C78 H78 0.9500 . ?
C78 C79 1.396(11) . ?
C79 H79 0.9500 . ?
C79 C80 1.396(10) . ?
C81 C82 1.407(11) . ?
C81 C86 1.432(10) . ?
C82 H82 0.9500 . ?
C82 C83 1.370(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.398(11) . ?
C84 H84 0.9500 . ?
C84 C85 1.389(11) . ?
C85 H85 0.9500 . ?
C85 C86 1.390(10) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89 0.9500 . ?
C89 C90 1.360(15) . ?
C89 C94 1.390(17) . ?
C90 H90 0.9500 . ?
C90 C91 1.358(17) . ?
C91 H91 0.9500 . ?
C91 C92 1.389(19) . ?
C92 H92 0.9500 . ?
C92 C93 1.365(16) . ?
C93 H93 0.9500 . ?
C93 C94 1.378(17) . ?
C94 H94 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
N11 Fe1 Fe2 123.95(15) . . ?
N12 Fe1 Fe2 97.56(16) . . ?
N12 Fe1 N11 78.9(2) . . ?
N12 Fe1 N23 160.7(2) . . ?
N12 Fe1 N24 109.9(2) . . ?
N23 Fe1 Fe2 63.33(15) . . ?
N23 Fe1 N11 108.8(2) . . ?
N23 Fe1 N24 84.4(2) . . ?
N24 Fe1 Fe2 122.25(16) . . ?
N24 Fe1 N11 110.9(2) . . ?
N13 Fe2 Fe1 64.95(16) . . ?
N13 Fe2 N14 83.7(2) . . ?
N13 Fe2 N21 109.8(2) . . ?
N14 Fe2 Fe1 128.39(16) . . ?
N14 Fe2 N21 106.2(2) . . ?
N21 Fe2 Fe1 122.25(15) . . ?
N22 Fe2 Fe1 100.50(17) . . ?
N22 Fe2 N13 165.4(2) . . ?
N22 Fe2 N14 107.2(2) . . ?
N22 Fe2 N21 77.0(2) . . ?
C1 N11 Fe1 103.3(4) . . ?
C2 N11 Fe1 119.8(5) . . ?
C2 N11 C1 108.6(6) . . ?
C3 N11 Fe1 101.5(4) . . ?
C3 N11 C1 108.9(6) . . ?
C3 N11 C2 113.8(6) . . ?
C8 N12 Fe1 110.4(4) . . ?
C8 N12 C9 123.3(6) . . ?
C9 N12 Fe1 125.1(5) . . ?
C14 N13 Fe2 118.1(4) . . ?
C15 N13 Fe2 110.0(4) . . ?
C15 N13 C14 118.8(5) . . ?
C20 N14 Fe2 104.4(4) . . ?
C20 N14 C21 108.4(5) . . ?
C20 N14 C22 115.1(6) . . ?
C21 N14 Fe2 112.2(4) . . ?
C22 N14 Fe2 108.9(4) . . ?
C22 N14 C21 108.0(6) . . ?
C23 N21 Fe2 119.8(4) . . ?
C23 N21 C24 108.2(6) . . ?
C24 N21 Fe2 105.9(4) . . ?
C25 N21 Fe2 98.3(4) . . ?
C25 N21 C23 115.3(5) . . ?
C25 N21 C24 108.5(5) . . ?
C30 N22 Fe2 111.2(5) . . ?
C30 N22 C31 122.8(6) . . ?
C31 N22 Fe2 123.9(4) . . ?
C36 N23 Fe1 123.2(4) . . ?
C37 N23 Fe1 109.4(4) . . ?
C37 N23 C36 119.1(5) . . ?
C42 N24 Fe1 103.8(4) . . ?
C42 N24 C43 107.4(5) . . ?
C43 N24 Fe1 109.5(4) . . ?
C44 N24 Fe1 111.3(4) . . ?
C44 N24 C42 114.8(6) . . ?
C44 N24 C43 109.9(5) . . ?
N11 C1 H1A 109.5 . . ?
N11 C1 H1B 109.5 . . ?
N11 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N11 C2 H2A 109.5 . . ?
N11 C2 H2B 109.5 . . ?
N11 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N11 123.0(7) . . ?
C4 C3 C8 121.2(7) . . ?
C8 C3 N11 115.8(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(7) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(8) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(7) . . ?
C8 C7 H7 119.2 . . ?
N12 C8 C7 125.0(7) . . ?
C3 C8 N12 117.7(7) . . ?
C3 C8 C7 117.1(7) . . ?
C10 C9 N12 125.8(7) . . ?
C10 C9 C14 117.6(7) . . ?
C14 C9 N12 116.4(6) . . ?
C9 C10 H10 118.1 . . ?
C11 C10 C9 123.9(8) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.5(7) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(7) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(7) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 N13 120.6(6) . . ?
C9 C14 C13 119.5(6) . . ?
C13 C14 N13 119.7(6) . . ?
N13 C15 C16 122.0(6) . . ?
C20 C15 N13 120.4(6) . . ?
C20 C15 C16 117.6(7) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.4(7) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(8) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(8) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.9(8) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 N14 117.5(6) . . ?
C15 C20 C19 121.1(7) . . ?
C19 C20 N14 121.0(7) . . ?
N14 C21 H21A 109.5 . . ?
N14 C21 H21B 109.5 . . ?
N14 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N14 C22 H22A 109.5 . . ?
N14 C22 H22B 109.5 . . ?
N14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N21 C23 H23A 109.5 . . ?
N21 C23 H23B 109.5 . . ?
N21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N21 C24 H24A 109.5 . . ?
N21 C24 H24B 109.5 . . ?
N21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N21 121.5(6) . . ?
C30 C25 N21 117.1(6) . . ?
C30 C25 C26 121.4(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(7) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.5(7) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.7(7) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.8(7) . . ?
C30 C29 H29 119.1 . . ?
N22 C30 C25 115.1(6) . . ?
N22 C30 C29 127.7(6) . . ?
C29 C30 C25 116.8(6) . . ?
N22 C31 C32 125.4(6) . . ?
N22 C31 C36 116.7(6) . . ?
C32 C31 C36 117.7(6) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.5(7) . . ?
C33 C32 H32 118.8 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(8) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(8) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.8(7) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 N23 119.7(6) . . ?
C35 C36 N23 121.4(6) . . ?
C35 C36 C31 118.7(6) . . ?
N23 C37 C38 122.2(6) . . ?
C42 C37 N23 121.1(6) . . ?
C42 C37 C38 116.6(6) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(7) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 118.0 . . ?
C38 C39 C40 124.1(7) . . ?
C40 C39 H39 118.0 . . ?
C39 C40 H40 121.6 . . ?
C39 C40 C41 116.8(7) . . ?
C41 C40 H40 121.6 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.9(7) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 N24 116.2(6) . . ?
C37 C42 C41 122.3(7) . . ?
C41 C42 N24 121.2(6) . . ?
N24 C43 H43A 109.5 . . ?
N24 C43 H43B 109.5 . . ?
N24 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N24 C44 H44A 109.5 . . ?
N24 C44 H44B 109.5 . . ?
N24 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N31 Fe3 Fe4 123.05(16) . . ?
N31 Fe3 N41 108.8(2) . . ?
N32 Fe3 Fe4 62.80(15) . . ?
N32 Fe3 N31 84.2(2) . . ?
N32 Fe3 N41 109.8(2) . . ?
N41 Fe3 Fe4 125.11(15) . . ?
N42 Fe3 Fe4 96.79(16) . . ?
N42 Fe3 N31 111.7(2) . . ?
N42 Fe3 N32 159.3(2) . . ?
N42 Fe3 N41 78.5(2) . . ?
N33 Fe4 Fe3 101.89(18) . . ?
N33 Fe4 N34 76.1(2) . . ?
N33 Fe4 N43 166.7(2) . . ?
N33 Fe4 N44 107.2(2) . . ?
N34 Fe4 Fe3 121.69(15) . . ?
N43 Fe4 Fe3 64.83(16) . . ?
N43 Fe4 N34 109.4(2) . . ?
N43 Fe4 N44 83.0(2) . . ?
N44 Fe4 Fe3 126.67(15) . . ?
N44 Fe4 N34 108.3(2) . . ?
C67 N31 Fe3 110.5(4) . . ?
C68 N31 Fe3 111.4(4) . . ?
C68 N31 C67 108.0(5) . . ?
C69 N31 Fe3 104.3(4) . . ?
C69 N31 C67 114.2(6) . . ?
C69 N31 C68 108.5(5) . . ?
C74 N32 Fe3 110.0(4) . . ?
C74 N32 C75 117.8(6) . . ?
C75 N32 Fe3 124.8(5) . . ?
C80 N33 Fe4 121.8(5) . . ?
C81 N33 Fe4 112.1(5) . . ?
C81 N33 C80 123.2(6) . . ?
C86 N34 Fe4 99.4(4) . . ?
C86 N34 C87 110.2(5) . . ?
C86 N34 C88 114.7(5) . . ?
C87 N34 Fe4 104.0(4) . . ?
C88 N34 Fe4 119.9(4) . . ?
C88 N34 C87 107.9(6) . . ?
C64 N41 Fe3 101.6(4) . . ?
C64 N41 C65 109.8(6) . . ?
C64 N41 C66 114.8(6) . . ?
C65 N41 Fe3 103.8(4) . . ?
C65 N41 C66 106.3(6) . . ?
C66 N41 Fe3 119.8(4) . . ?
C58 N42 Fe3 125.2(4) . . ?
C59 N42 Fe3 111.0(4) . . ?
C59 N42 C58 121.9(6) . . ?
C52 N43 Fe4 111.6(4) . . ?
C53 N43 Fe4 119.6(4) . . ?
C53 N43 C52 116.4(6) . . ?
C45 N44 Fe4 108.6(4) . . ?
C46 N44 Fe4 110.1(4) . . ?
C46 N44 C45 108.9(6) . . ?
C47 N44 Fe4 104.3(4) . . ?
C47 N44 C45 108.3(6) . . ?
C47 N44 C46 116.4(6) . . ?
N44 C45 H45A 109.5 . . ?
N44 C45 H45B 109.5 . . ?
N44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N44 C46 H46A 109.5 . . ?
N44 C46 H46B 109.5 . . ?
N44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N44 122.3(6) . . ?
C48 C47 C52 119.1(7) . . ?
C52 C47 N44 118.3(6) . . ?
C47 C48 H48 118.4 . . ?
C49 C48 C47 123.2(7) . . ?
C49 C48 H48 118.4 . . ?
C48 C49 H49 121.3 . . ?
C50 C49 C48 117.4(7) . . ?
C50 C49 H49 121.3 . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.5(8) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.7(8) . . ?
C52 C51 H51 119.6 . . ?
C47 C52 N43 118.6(6) . . ?
C51 C52 N43 123.4(6) . . ?
C51 C52 C47 117.9(7) . . ?
N43 C53 C58 119.6(6) . . ?
C54 C53 N43 121.4(6) . . ?
C54 C53 C58 118.6(6) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.3(7) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.3(7) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.8(7) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 118.9 . . ?
C56 C57 C58 122.2(7) . . ?
C58 C57 H57 118.9 . . ?
N42 C58 C53 116.5(6) . . ?
C57 C58 N42 125.7(7) . . ?
C57 C58 C53 117.5(6) . . ?
N42 C59 C60 125.6(7) . . ?
N42 C59 C64 116.5(6) . . ?
C60 C59 C64 117.7(6) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.9(8) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 119.2 . . ?
C62 C61 C60 121.6(8) . . ?
C62 C61 H61 119.2 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.6(7) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.9(8) . . ?
C64 C63 H63 119.6 . . ?
C59 C64 N41 115.9(6) . . ?
C63 C64 N41 123.8(7) . . ?
C63 C64 C59 120.3(7) . . ?
N41 C65 H65A 109.5 . . ?
N41 C65 H65B 109.5 . . ?
N41 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N41 C66 H66A 109.5 . . ?
N41 C66 H66B 109.5 . . ?
N41 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N31 C67 H67A 109.5 . . ?
N31 C67 H67B 109.5 . . ?
N31 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N31 C68 H68A 109.5 . . ?
N31 C68 H68B 109.5 . . ?
N31 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N31 122.2(7) . . ?
C70 C69 C74 121.0(7) . . ?
C74 C69 N31 116.6(6) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.1(8) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.4 . . ?
C70 C71 C72 119.2(7) . . ?
C72 C71 H71 120.4 . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.3(8) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 118.1 . . ?
C72 C73 C74 123.7(8) . . ?
C74 C73 H73 118.1 . . ?
N32 C74 C69 120.0(6) . . ?
N32 C74 C73 124.4(7) . . ?
C73 C74 C69 115.6(6) . . ?
C76 C75 N32 120.7(6) . . ?
C76 C75 C80 119.4(7) . . ?
C80 C75 N32 119.9(6) . . ?
C75 C76 H76 119.3 . . ?
C75 C76 C77 121.4(7) . . ?
C77 C76 H76 119.3 . . ?
C76 C77 H77 120.8 . . ?
C78 C77 C76 118.4(8) . . ?
C78 C77 H77 120.8 . . ?
C77 C78 H78 119.4 . . ?
C77 C78 C79 121.3(9) . . ?
C79 C78 H78 119.4 . . ?
C78 C79 H79 119.6 . . ?
C80 C79 C78 120.8(8) . . ?
C80 C79 H79 119.6 . . ?
C75 C80 N33 118.2(7) . . ?
C79 C80 N33 123.3(7) . . ?
C79 C80 C75 118.2(7) . . ?
N33 C81 C82 127.0(7) . . ?
N33 C81 C86 114.9(7) . . ?
C82 C81 C86 117.8(6) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.6(8) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 H83 118.9 . . ?
C82 C83 C84 122.2(8) . . ?
C84 C83 H83 118.9 . . ?
C83 C84 H84 121.1 . . ?
C85 C84 C83 117.7(7) . . ?
C85 C84 H84 121.1 . . ?
C84 C85 H85 119.0 . . ?
C84 C85 C86 122.0(8) . . ?
C86 C85 H85 119.0 . . ?
C81 C86 N34 116.0(6) . . ?
C85 C86 N34 124.3(7) . . ?
C85 C86 C81 119.6(7) . . ?
N34 C87 H87A 109.5 . . ?
N34 C87 H87B 109.5 . . ?
N34 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N34 C88 H88A 109.5 . . ?
N34 C88 H88B 109.5 . . ?
N34 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 H89 121.4 . . ?
C90 C89 C94 117.2(14) . . ?
C94 C89 H89 121.4 . . ?
C89 C90 H90 118.1 . . ?
C91 C90 C89 123.8(14) . . ?
C91 C90 H90 118.1 . . ?
C90 C91 H91 121.3 . . ?
C90 C91 C92 117.4(11) . . ?
C92 C91 H91 121.3 . . ?
C91 C92 H92 119.6 . . ?
C93 C92 C91 120.9(14) . . ?
C93 C92 H92 119.6 . . ?
C92 C93 H93 120.4 . . ?
C92 C93 C94 119.2(14) . . ?
C94 C93 H93 120.4 . . ?
C89 C94 H94 119.6 . . ?
C93 C94 C89 120.9(12) . . ?
C93 C94 H94 119.6 . . ?

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 N11 C3 C4 153.0(6) . . . . ?
Fe1 N11 C3 C8 -25.4(6) . . . . ?
Fe1 N12 C8 C3 30.4(7) . . . . ?
Fe1 N12 C8 C7 -143.6(6) . . . . ?
Fe1 N12 C9 C10 -166.9(5) . . . . ?
Fe1 N12 C9 C14 7.8(8) . . . . ?
Fe1 N23 C36 C31 -72.4(8) . . . . ?
Fe1 N23 C36 C35 102.4(7) . . . . ?
Fe1 N23 C37 C38 174.6(5) . . . . ?
Fe1 N23 C37 C42 -2.3(8) . . . . ?
Fe1 N24 C42 C37 23.4(7) . . . . ?
Fe1 N24 C42 C41 -162.9(6) . . . . ?
Fe2 N13 C14 C9 -70.3(7) . . . . ?
Fe2 N13 C14 C13 104.9(6) . . . . ?
Fe2 N13 C15 C16 175.2(5) . . . . ?
Fe2 N13 C15 C20 -3.8(7) . . . . ?
Fe2 N14 C20 C15 20.5(7) . . . . ?
Fe2 N14 C20 C19 -166.9(5) . . . . ?
Fe2 N21 C25 C26 146.2(6) . . . . ?
Fe2 N21 C25 C30 -31.8(7) . . . . ?
Fe2 N22 C30 C25 32.8(8) . . . . ?
Fe2 N22 C30 C29 -139.7(7) . . . . ?
Fe2 N22 C31 C32 -170.6(6) . . . . ?
Fe2 N22 C31 C36 5.6(9) . . . . ?
N11 C3 C4 C5 -178.0(6) . . . . ?
N11 C3 C8 N12 0.3(9) . . . . ?
N11 C3 C8 C7 174.8(6) . . . . ?
N12 C9 C10 C11 -179.5(7) . . . . ?
N12 C9 C14 N13 -6.1(9) . . . . ?
N12 C9 C14 C13 178.6(6) . . . . ?
N13 C15 C16 C17 -175.4(6) . . . . ?
N13 C15 C20 N14 -12.7(9) . . . . ?
N13 C15 C20 C19 174.7(6) . . . . ?
N21 C25 C26 C27 -178.8(7) . . . . ?
N21 C25 C30 N22 4.5(10) . . . . ?
N21 C25 C30 C29 177.9(6) . . . . ?
N22 C31 C32 C33 178.6(8) . . . . ?
N22 C31 C36 N23 -5.7(10) . . . . ?
N22 C31 C36 C35 179.4(6) . . . . ?
N23 C37 C38 C39 -170.4(7) . . . . ?
N23 C37 C42 N24 -15.8(10) . . . . ?
N23 C37 C42 C41 170.5(7) . . . . ?
C1 N11 C3 C4 -98.5(7) . . . . ?
C1 N11 C3 C8 83.1(7) . . . . ?
C2 N11 C3 C4 22.8(9) . . . . ?
C2 N11 C3 C8 -155.6(6) . . . . ?
C3 C4 C5 C6 1.1(11) . . . . ?
C4 C3 C8 N12 -178.2(6) . . . . ?
C4 C3 C8 C7 -3.7(10) . . . . ?
C4 C5 C6 C7 1.0(11) . . . . ?
C5 C6 C7 C8 -4.6(11) . . . . ?
C6 C7 C8 N12 179.9(7) . . . . ?
C6 C7 C8 C3 5.9(10) . . . . ?
C8 N12 C9 C10 27.4(10) . . . . ?
C8 N12 C9 C14 -157.8(6) . . . . ?
C8 C3 C4 C5 0.4(11) . . . . ?
C9 N12 C8 C3 -162.1(6) . . . . ?
C9 N12 C8 C7 23.9(10) . . . . ?
C9 C10 C11 C12 -1.6(11) . . . . ?
C10 C9 C14 N13 169.1(6) . . . . ?
C10 C9 C14 C13 -6.1(9) . . . . ?
C10 C11 C12 C13 -2.3(11) . . . . ?
C11 C12 C13 C14 1.7(10) . . . . ?
C12 C13 C14 N13 -172.7(6) . . . . ?
C12 C13 C14 C9 2.6(10) . . . . ?
C14 N13 C15 C16 -44.5(8) . . . . ?
C14 N13 C15 C20 136.6(6) . . . . ?
C14 C9 C10 C11 5.8(11) . . . . ?
C15 N13 C14 C9 152.5(6) . . . . ?
C15 N13 C14 C13 -32.3(8) . . . . ?
C15 C16 C17 C18 -0.6(10) . . . . ?
C16 C15 C20 N14 168.3(6) . . . . ?
C16 C15 C20 C19 -4.3(10) . . . . ?
C16 C17 C18 C19 -1.8(12) . . . . ?
C17 C18 C19 C20 1.1(12) . . . . ?
C18 C19 C20 N14 -170.3(7) . . . . ?
C18 C19 C20 C15 2.0(11) . . . . ?
C20 C15 C16 C17 3.5(9) . . . . ?
C21 N14 C20 C15 -99.2(7) . . . . ?
C21 N14 C20 C19 73.4(8) . . . . ?
C22 N14 C20 C15 139.8(6) . . . . ?
C22 N14 C20 C19 -47.6(9) . . . . ?
C23 N21 C25 C26 17.6(9) . . . . ?
C23 N21 C25 C30 -160.4(6) . . . . ?
C24 N21 C25 C26 -103.8(7) . . . . ?
C24 N21 C25 C30 78.2(8) . . . . ?
C25 C26 C27 C28 1.1(12) . . . . ?
C26 C25 C30 N22 -173.5(7) . . . . ?
C26 C25 C30 C29 -0.1(11) . . . . ?
C26 C27 C28 C29 -0.4(13) . . . . ?
C27 C28 C29 C30 -0.7(13) . . . . ?
C28 C29 C30 N22 173.3(8) . . . . ?
C28 C29 C30 C25 0.9(11) . . . . ?
C30 N22 C31 C32 27.4(11) . . . . ?
C30 N22 C31 C36 -156.3(7) . . . . ?
C30 C25 C26 C27 -0.9(11) . . . . ?
C31 N22 C30 C25 -163.2(7) . . . . ?
C31 N22 C30 C29 24.3(12) . . . . ?
C31 C32 C33 C34 0.6(13) . . . . ?
C32 C31 C36 N23 170.9(7) . . . . ?
C32 C31 C36 C35 -4.0(10) . . . . ?
C32 C33 C34 C35 -1.8(13) . . . . ?
C33 C34 C35 C36 0.0(13) . . . . ?
C34 C35 C36 N23 -171.9(7) . . . . ?
C34 C35 C36 C31 2.9(11) . . . . ?
C36 N23 C37 C38 -36.0(9) . . . . ?
C36 N23 C37 C42 147.1(7) . . . . ?
C36 C31 C32 C33 2.3(12) . . . . ?
C37 N23 C36 C31 142.6(7) . . . . ?
C37 N23 C36 C35 -42.6(10) . . . . ?
C37 C38 C39 C40 -0.8(12) . . . . ?
C38 C37 C42 N24 167.1(6) . . . . ?
C38 C37 C42 C41 -6.5(11) . . . . ?
C38 C39 C40 C41 -5.1(13) . . . . ?
C39 C40 C41 C42 5.1(12) . . . . ?
C40 C41 C42 N24 -172.6(7) . . . . ?
C40 C41 C42 C37 0.7(12) . . . . ?
C42 C37 C38 C39 6.6(11) . . . . ?
C43 N24 C42 C37 -92.5(7) . . . . ?
C43 N24 C42 C41 81.2(8) . . . . ?
C44 N24 C42 C37 145.0(6) . . . . ?
C44 N24 C42 C41 -41.2(9) . . . . ?
Fe3 N31 C69 C70 164.0(6) . . . . ?
Fe3 N31 C69 C74 -21.5(7) . . . . ?
Fe3 N32 C74 C69 6.6(8) . . . . ?
Fe3 N32 C74 C73 -171.6(6) . . . . ?
Fe3 N32 C75 C76 -105.2(7) . . . . ?
Fe3 N32 C75 C80 74.4(8) . . . . ?
Fe3 N41 C64 C59 25.6(6) . . . . ?
Fe3 N41 C64 C63 -152.7(6) . . . . ?
Fe3 N42 C58 C53 -7.5(9) . . . . ?
Fe3 N42 C58 C57 166.8(6) . . . . ?
Fe3 N42 C59 C60 144.4(6) . . . . ?
Fe3 N42 C59 C64 -31.4(7) . . . . ?
Fe4 N33 C80 C75 -1.3(9) . . . . ?
Fe4 N33 C80 C79 172.6(6) . . . . ?
Fe4 N33 C81 C82 136.7(7) . . . . ?
Fe4 N33 C81 C86 -36.6(7) . . . . ?
Fe4 N34 C86 C81 28.7(6) . . . . ?
Fe4 N34 C86 C85 -146.7(6) . . . . ?
Fe4 N43 C52 C47 3.7(7) . . . . ?
Fe4 N43 C52 C51 -172.9(5) . . . . ?
Fe4 N43 C53 C54 -102.6(7) . . . . ?
Fe4 N43 C53 C58 70.2(7) . . . . ?
Fe4 N44 C47 C48 165.0(6) . . . . ?
Fe4 N44 C47 C52 -21.1(7) . . . . ?
N31 C69 C70 C71 171.5(7) . . . . ?
N31 C69 C74 N32 11.5(9) . . . . ?
N31 C69 C74 C73 -170.1(6) . . . . ?
N32 C75 C76 C77 176.4(7) . . . . ?
N32 C75 C80 N33 2.3(10) . . . . ?
N32 C75 C80 C79 -172.0(7) . . . . ?
N33 C81 C82 C83 -176.5(7) . . . . ?
N33 C81 C86 N34 -0.6(9) . . . . ?
N33 C81 C86 C85 175.0(6) . . . . ?
N42 C59 C60 C61 -178.8(6) . . . . ?
N42 C59 C64 N41 0.1(9) . . . . ?
N42 C59 C64 C63 178.4(6) . . . . ?
N43 C53 C54 C55 170.8(7) . . . . ?
N43 C53 C58 N42 7.2(9) . . . . ?
N43 C53 C58 C57 -167.5(6) . . . . ?
N44 C47 C48 C49 170.5(7) . . . . ?
N44 C47 C52 N43 13.4(9) . . . . ?
N44 C47 C52 C51 -169.9(6) . . . . ?
C45 N44 C47 C48 -79.5(8) . . . . ?
C45 N44 C47 C52 94.5(7) . . . . ?
C46 N44 C47 C48 43.5(9) . . . . ?
C46 N44 C47 C52 -142.5(6) . . . . ?
C47 C48 C49 C50 0.3(11) . . . . ?
C48 C47 C52 N43 -172.5(6) . . . . ?
C48 C47 C52 C51 4.3(10) . . . . ?
C48 C49 C50 C51 1.9(11) . . . . ?
C49 C50 C51 C52 -0.9(11) . . . . ?
C50 C51 C52 N43 174.4(6) . . . . ?
C50 C51 C52 C47 -2.2(10) . . . . ?
C52 N43 C53 C54 36.5(9) . . . . ?
C52 N43 C53 C58 -150.6(6) . . . . ?
C52 C47 C48 C49 -3.5(11) . . . . ?
C53 N43 C52 C47 -138.6(6) . . . . ?
C53 N43 C52 C51 44.9(9) . . . . ?
C53 C54 C55 C56 -0.4(11) . . . . ?
C54 C53 C58 N42 -179.7(6) . . . . ?
C54 C53 C58 C57 5.5(10) . . . . ?
C54 C55 C56 C57 -0.5(11) . . . . ?
C55 C56 C57 C58 4.2(12) . . . . ?
C56 C57 C58 N42 179.1(7) . . . . ?
C56 C57 C58 C53 -6.7(11) . . . . ?
C58 N42 C59 C60 -20.7(10) . . . . ?
C58 N42 C59 C64 163.5(6) . . . . ?
C58 C53 C54 C55 -2.2(10) . . . . ?
C59 N42 C58 C53 155.4(6) . . . . ?
C59 N42 C58 C57 -30.3(10) . . . . ?
C59 C60 C61 C62 1.3(11) . . . . ?
C60 C59 C64 N41 -176.1(6) . . . . ?
C60 C59 C64 C63 2.2(10) . . . . ?
C60 C61 C62 C63 1.2(12) . . . . ?
C61 C62 C63 C64 -2.0(11) . . . . ?
C62 C63 C64 N41 178.5(6) . . . . ?
C62 C63 C64 C59 0.3(11) . . . . ?
C64 C59 C60 C61 -3.0(10) . . . . ?
C65 N41 C64 C59 -83.8(7) . . . . ?
C65 N41 C64 C63 97.8(8) . . . . ?
C66 N41 C64 C59 156.4(6) . . . . ?
C66 N41 C64 C63 -21.9(9) . . . . ?
C67 N31 C69 C70 43.3(9) . . . . ?
C67 N31 C69 C74 -142.2(6) . . . . ?
C68 N31 C69 C70 -77.2(8) . . . . ?
C68 N31 C69 C74 97.4(7) . . . . ?
C69 C70 C71 C72 -0.8(13) . . . . ?
C70 C69 C74 N32 -173.9(6) . . . . ?
C70 C69 C74 C73 4.5(10) . . . . ?
C70 C71 C72 C73 2.5(13) . . . . ?
C71 C72 C73 C74 -0.6(13) . . . . ?
C72 C73 C74 N32 175.4(7) . . . . ?
C72 C73 C74 C69 -2.9(11) . . . . ?
C74 N32 C75 C76 41.6(10) . . . . ?
C74 N32 C75 C80 -138.8(7) . . . . ?
C74 C69 C70 C71 -2.8(11) . . . . ?
C75 N32 C74 C69 -144.8(7) . . . . ?
C75 N32 C74 C73 36.9(10) . . . . ?
C75 C76 C77 C78 -2.4(14) . . . . ?
C76 C75 C80 N33 -178.1(7) . . . . ?
C76 C75 C80 C79 7.6(11) . . . . ?
C76 C77 C78 C79 3.4(14) . . . . ?
C77 C78 C79 C80 1.2(14) . . . . ?
C78 C79 C80 N33 179.3(8) . . . . ?
C78 C79 C80 C75 -6.8(12) . . . . ?
C80 N33 C81 C82 -24.2(11) . . . . ?
C80 N33 C81 C86 162.5(6) . . . . ?
C80 C75 C76 C77 -3.2(12) . . . . ?
C81 N33 C80 C75 157.8(7) . . . . ?
C81 N33 C80 C79 -28.2(11) . . . . ?
C81 C82 C83 C84 3.6(13) . . . . ?
C82 C81 C86 N34 -174.5(6) . . . . ?
C82 C81 C86 C85 1.1(10) . . . . ?
C82 C83 C84 C85 -1.4(13) . . . . ?
C83 C84 C85 C86 -0.9(12) . . . . ?
C84 C85 C86 N34 176.3(7) . . . . ?
C84 C85 C86 C81 1.0(11) . . . . ?
C86 C81 C82 C83 -3.4(11) . . . . ?
C87 N34 C86 C81 -80.2(7) . . . . ?
C87 N34 C86 C85 104.5(8) . . . . ?
C88 N34 C86 C81 157.8(6) . . . . ?
C88 N34 C86 C85 -17.6(9) . . . . ?
C89 C90 C91 C92 7(2) . . . . ?
C90 C89 C94 C93 4(2) . . . . ?
C90 C91 C92 C93 -8.4(19) . . . . ?
C91 C92 C93 C94 8.0(19) . . . . ?
C92 C93 C94 C89 -6(2) . . . . ?
C94 C89 C90 C91 -5(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.227 0.000 0.500 880.0 195.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
