# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_diod115
_database_code_depnum_ccdc_archive 'CCDC 2551519'
loop_
_audit_author_name
_audit_author_address
'Khalil A. Abboud'
;University of Florida
United States of America
;
_audit_update_record             
;
2026-05-22 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2026, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C37 H56.40 Ce Fe2 N14 O24.70'
_chemical_formula_moiety         ?
_chemical_formula_weight         1344.38
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.6621(3)
_cell_length_b                   16.9239(4)
_cell_length_c                   19.0133(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5039.74(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.14999999999998
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.7359
_cell_measurement_theta_max      28.2838
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.864
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.850
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'HELIOS multilayer optics'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          ?
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 Venture with PHOTON III'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;[mo_diod115_01_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 70.00 
mm theta=   0.000 deg phi=   0.000 deg omega=   0.000 deg chi=  54.740 deg, 
width=   1.000, images= 180, first=   1, secs/image=   1.000, secs/degree=   
1.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.400, temperature=
   100.0]
[mo_diod115_02_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 70.00 
mm theta=   0.000 deg phi= 180.000 deg omega=   0.000 deg chi=  54.740 deg, 
width=   1.000, images= 180, first=   1, secs/image=   1.000, secs/degree=   
1.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.401, temperature=
   100.0]
[mo_diod115_03_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00
 mm theta=   9.819 deg phi= 360.000 deg omega= 358.373 deg chi= -44.500 deg, 
width=   0.500, images= 272, first=   1, secs/image=   5.000, secs/degree=  
10.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.401, 
temperature=   100.0]
[mo_diod115_04_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 70.00 
mm theta=   9.819 deg phi= 345.267 deg omega= 358.373 deg chi= -44.500 deg, 
width=   0.500, images= 269, first=   1, secs/image=   5.000, secs/degree=  
10.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.400, 
temperature=   100.0]
[mo_diod115_05_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00
 mm theta=   9.819 deg phi=  51.001 deg omega= 358.373 deg chi= -44.500 deg, 
width=   0.500, images= 272, first=   1, secs/image=   5.000, secs/degree=  
10.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.402, 
temperature=   100.0]
[mo_diod115_06_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 70.00 
mm theta=   9.819 deg phi= 103.567 deg omega= 340.647 deg chi= -24.000 deg, 
width=  -0.500, images= 269, first=   1, secs/image=   5.000, secs/degree=  
10.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.400, 
temperature=   100.0]
;
_diffrn_measurement_bruker_total_exposure_time 5770.0
_diffrn_reflns_number            76464
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_full        28.299
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_bruker_av_norm_I  2508.44
_diffrn_reflns_bruker_number_gt  68809
_reflns_number_total             12503
_reflns_number_gt                11849
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'APEX5 V2023.9-4 (Bruker AXS, 2023)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick G. M., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick G. M., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+5.7570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         12503
_refine_ls_number_parameters     866
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.546(12)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_bruker_diffrn_runs_axis
_bruker_diffrn_runs_distance
_bruker_diffrn_runs_theta
_bruker_diffrn_runs_omega
_bruker_diffrn_runs_phi
_bruker_diffrn_runs_chi
_bruker_diffrn_runs_width
_bruker_diffrn_runs_images
_bruker_diffrn_runs_time
_bruker_diffrn_runs_wavelength
_bruker_diffrn_runs_voltage
_bruker_diffrn_runs_current
_bruker_diffrn_runs_temperature
Phi 70.00102999999999 0.0 3.1e-05 0.0 54.73995 1.0 180 1.0 0.71073 50.0
1.400488 99.99999999999997
Phi 70.00102999999999 0.0 3.1e-05 180.0 54.73995 1.0 180 1.0 0.71073 50.0
1.401418 99.99999999999997
Omega 70.00102999999999 9.819 358.373 359.9999 -44.49990000000004 0.5 272 5.0
0.71073 50.0 1.40065 99.99999999999997
Phi 70.00102999999999 9.819 358.373 345.2669 -44.49990000000004 0.5 269 5.0
0.71073 50.0 1.40034 99.99999999999997
Omega 70.00102999999999 9.819 358.373 51.00053 -44.49990000000004 0.5 272 5.0
0.71073 50.0 1.401636 99.99999999999997
Phi 70.00102999999999 9.819 340.6472 103.5671 -23.999899999999993 -0.5 269 5.0
0.71073 50.0 1.400114 99.99999999999997

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
Ce1 Ce 0.23888(2) 0.20532(2) 0.68862(2) 0.02092(6) Uani 1 1 d D . . . .
Fe1 Fe 0.27712(4) 0.70298(4) 0.60354(3) 0.02141(13) Uani 1 1 d . . . . .
Fe2 Fe 0.27192(3) 0.70158(4) 0.77675(3) 0.01649(11) Uani 1 1 d D . . . .
O1 O 0.23807(18) 0.67545(15) 0.68942(15) 0.0203(5) Uani 1 1 d . . . . .
O2 O 0.3566(2) 0.78803(19) 0.62892(15) 0.0250(6) Uani 0.5 1 d D . P A 1
H2O H 0.366(8) 0.795(4) 0.6780(9) 0.037 Uiso 0.5 1 d D U P B 1
O3 O 0.36582(19) 0.77621(17) 0.75361(15) 0.0200(6) Uani 0.5 1 d D . P C 1
O2B O 0.3566(2) 0.78803(19) 0.62892(15) 0.0250(6) Uani 0.5 1 d D . P A 2
O3B O 0.36582(19) 0.77621(17) 0.75361(15) 0.0200(6) Uani 0.5 1 d D . P C 2
H3OB H 0.371(7) 0.793(5) 0.7058(9) 0.030 Uiso 0.5 1 d D U P D 2
O4 O 0.1036(3) 0.4642(2) 0.5070(2) 0.0373(8) Uani 1 1 d . . . . .
H4A H 0.115070 0.449477 0.548151 0.056 Uiso 1 1 calc R U . . .
N1 N 0.3778(3) 0.6176(2) 0.60003(18) 0.0235(8) Uani 1 1 d . . . . .
N2 N 0.2219(2) 0.6093(2) 0.53353(19) 0.0249(8) Uani 1 1 d . . . . .
N3 N 0.3150(3) 0.7520(2) 0.4981(2) 0.0296(9) Uani 1 1 d . . . . .
N4 N 0.1725(3) 0.7797(2) 0.58002(19) 0.0274(9) Uani 1 1 d . . . . .
N5 N 0.3432(2) 0.5930(2) 0.78715(18) 0.0190(7) Uani 1 1 d . . . . .
N8 N 0.1860(2) 0.8006(2) 0.78583(17) 0.0190(6) Uani 1 1 d . . . . .
N9 N 0.3195(5) 0.0427(4) 0.6975(4) 0.0286(12) Uani 0.9 1 d D U P E 1
O6 O 0.2603(2) 0.0571(2) 0.65408(18) 0.0284(7) Uani 0.9 1 d D . P E 1
O7 O 0.3418(3) 0.0988(2) 0.7378(2) 0.0336(9) Uani 0.9 1 d D . P E 1
O8 O 0.3542(9) -0.0225(4) 0.6999(6) 0.045(3) Uani 0.9 1 d D U P E 1
N9' N 0.325(4) 0.042(3) 0.690(2) 0.025(7) Uiso 0.1 1 d D U P E 2
O6' O 0.3462(19) 0.0960(16) 0.6480(17) 0.036(8) Uiso 0.1 1 d D . P E 2
O7' O 0.272(2) 0.0643(12) 0.7363(18) 0.041(9) Uiso 0.1 1 d D . P E 2
O8' O 0.353(10) -0.026(4) 0.686(5) 0.039(8) Uiso 0.1 1 d D U P E 2
N10 N 0.3742(4) 0.2573(4) 0.5833(3) 0.0331(13) Uani 0.9 1 d D U P E 1
O9 O 0.3705(2) 0.1858(2) 0.60520(19) 0.0279(8) Uani 0.9 1 d D . P E 1
O10 O 0.3165(2) 0.3039(2) 0.60076(18) 0.0278(8) Uani 0.9 1 d D . P E 1
O11 O 0.4341(3) 0.2804(3) 0.5470(3) 0.0425(13) Uani 0.9 1 d D . P E 1
N10' N 0.378(3) 0.251(3) 0.583(2) 0.033(8) Uiso 0.1 1 d D U P E 2
O9' O 0.3847(17) 0.267(3) 0.6492(18) 0.062(13) Uiso 0.1 1 d D . P E 2
O10' O 0.307(3) 0.224(3) 0.5629(11) 0.071(14) Uiso 0.1 1 d D . P E 2
O11' O 0.427(3) 0.255(3) 0.532(2) 0.034(13) Uiso 0.1 1 d D . P E 2
N11 N 0.1630(3) 0.3715(3) 0.6681(2) 0.0289(10) Uani 0.9 1 d D . P F 1
O12 O 0.1432(2) 0.3163(2) 0.6281(2) 0.0276(8) Uani 0.9 1 d D . P F 1
O13 O 0.2102(3) 0.3575(2) 0.7190(3) 0.0346(10) Uani 0.9 1 d D U P F 1
O14 O 0.1348(3) 0.4398(2) 0.6574(2) 0.0336(9) Uani 0.9 1 d D U P F 1
N11' N 0.163(2) 0.3707(18) 0.7202(16) 0.028(9) Uiso 0.1 1 d D . P G 2
O12' O 0.135(2) 0.3105(16) 0.748(2) 0.068(14) Uiso 0.1 1 d D . P G 2
O13' O 0.241(2) 0.3601(10) 0.717(2) 0.034(7) Uiso 0.1 1 d D U P G 2
O14' O 0.140(3) 0.438(2) 0.701(2) 0.050(7) Uiso 0.1 1 d D U P G 2
N12 N 0.3642(4) 0.2621(4) 0.8013(3) 0.0252(15) Uani 0.9 1 d D . P E 1
O15 O 0.2881(2) 0.2401(2) 0.81472(19) 0.0287(7) Uani 0.9 1 d D . P E 1
O16 O 0.3846(2) 0.2661(2) 0.73748(19) 0.0266(8) Uani 0.9 1 d D . P E 1
O17 O 0.4154(6) 0.2787(4) 0.8485(5) 0.0362(16) Uani 0.9 1 d D U P E 1
N12' N 0.365(3) 0.248(2) 0.811(2) 0.018(16) Uiso 0.1 1 d D . P E 2
O15' O 0.304(2) 0.2899(18) 0.7897(15) 0.042(8) Uiso 0.1 1 d D . P E 2
O16' O 0.364(2) 0.181(2) 0.7825(19) 0.059(13) Uiso 0.1 1 d D . P E 2
O17' O 0.417(5) 0.267(5) 0.856(4) 0.033(8) Uiso 0.1 1 d D U P E 2
N13 N 0.1001(4) 0.1642(4) 0.7964(3) 0.0347(13) Uani 0.9 1 d D U P E 1
O18 O 0.1634(2) 0.1192(2) 0.78349(19) 0.0294(8) Uani 0.9 1 d D . P E 1
O19 O 0.1010(3) 0.2317(2) 0.7671(2) 0.0323(9) Uani 0.9 1 d D . P E 1
O20 O 0.0423(4) 0.1411(3) 0.8354(3) 0.0508(16) Uani 0.9 1 d D U P E 1
N13' N 0.105(3) 0.156(3) 0.799(2) 0.037(8) Uiso 0.1 1 d D U P E 2
O18' O 0.182(2) 0.170(3) 0.8146(11) 0.056(11) Uiso 0.1 1 d D . P E 2
O19' O 0.0953(16) 0.137(2) 0.7353(18) 0.047(10) Uiso 0.1 1 d D . P E 2
O20' O 0.048(3) 0.162(4) 0.844(3) 0.045(7) Uiso 0.1 1 d D U P E 2
N14 N 0.1202(3) 0.1355(5) 0.5767(3) 0.024(3) Uani 0.9 1 d D . P E 1
O21 O 0.0989(2) 0.1402(2) 0.64001(19) 0.0270(8) Uani 0.9 1 d D . P E 1
O22 O 0.1904(2) 0.1677(2) 0.55908(18) 0.0260(8) Uani 0.9 1 d D . P E 1
O23 O 0.0748(4) 0.1017(4) 0.5336(3) 0.0375(15) Uani 0.9 1 d D . P E 1
N14' N 0.120(3) 0.144(2) 0.579(2) 0.05(4) Uiso 0.1 1 d D . P E 2
O21' O 0.1126(16) 0.214(2) 0.6000(15) 0.038(8) Uiso 0.1 1 d D . P E 2
O22' O 0.174(2) 0.0955(15) 0.6054(17) 0.042(9) Uiso 0.1 1 d D . P E 2
O23' O 0.072(4) 0.123(3) 0.532(3) 0.028(15) Uiso 0.1 1 d D . P E 2
C1 C 0.4548(3) 0.6284(3) 0.6310(2) 0.0271(9) Uani 1 1 d . . . . .
H1 H 0.466680 0.677991 0.652346 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5165(3) 0.5704(3) 0.6329(2) 0.0290(10) Uani 1 1 d . . . . .
H2 H 0.569348 0.578932 0.656147 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4990(3) 0.4990(3) 0.5997(2) 0.0301(10) Uani 1 1 d . . . . .
H3 H 0.541236 0.458656 0.598224 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4205(3) 0.4867(3) 0.5689(2) 0.0269(9) Uani 1 1 d . . . . .
H4 H 0.407489 0.437756 0.546890 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3607(3) 0.5473(3) 0.5706(2) 0.0231(9) Uani 1 1 d . . . . .
C6 C 0.2711(3) 0.5348(2) 0.5449(2) 0.0255(9) Uani 1 1 d . . . . .
H6A H 0.273274 0.505178 0.500017 0.031 Uiso 1 1 calc R U . . .
H6B H 0.240180 0.501726 0.579459 0.031 Uiso 1 1 calc R U . . .
C7 C 0.2294(4) 0.6391(3) 0.4597(2) 0.0328(11) Uani 1 1 d . . . . .
H7A H 0.180761 0.674657 0.449296 0.039 Uiso 1 1 calc R U . . .
H7B H 0.226718 0.594022 0.426629 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3125(4) 0.6836(3) 0.4489(2) 0.0341(12) Uani 1 1 d . . . . .
H8A H 0.361497 0.648062 0.457977 0.041 Uiso 1 1 calc R U . . .
H8B H 0.316342 0.702476 0.399688 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2562(4) 0.8166(3) 0.4761(2) 0.0345(11) Uani 1 1 d . . . . .
H9A H 0.231262 0.802955 0.429833 0.041 Uiso 1 1 calc R U . . .
H9B H 0.289745 0.865786 0.470075 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1841(3) 0.8323(3) 0.5279(2) 0.0306(10) Uani 1 1 d . . . . .
C11 C 0.1301(4) 0.8969(4) 0.5203(3) 0.0454(14) Uani 1 1 d . . . . .
H11 H 0.140727 0.935123 0.484740 0.055 Uiso 1 1 calc R U . . .
C12 C 0.0612(4) 0.9050(4) 0.5646(4) 0.0520(16) Uani 1 1 d . . . . .
H12 H 0.024192 0.949269 0.560197 0.062 Uiso 1 1 calc R U . . .
C13 C 0.0462(4) 0.8483(3) 0.6156(3) 0.0397(12) Uani 1 1 d . . . . .
H13 H -0.002830 0.851118 0.644908 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1039(3) 0.7877(3) 0.6226(3) 0.0311(10) Uani 1 1 d . . . . .
H14 H 0.095354 0.749858 0.658847 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4022(3) 0.7826(3) 0.5098(2) 0.0323(11) Uani 1 1 d . . . . .
H15A H 0.420002 0.815775 0.469491 0.039 Uiso 1 1 calc R U . . .
H15B H 0.442996 0.738189 0.514256 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4021(4) 0.8316(3) 0.5772(2) 0.0314(11) Uani 1 1 d . . . . .
H16A H 0.461333 0.841435 0.593100 0.038 Uiso 1 1 calc R U . A 1
H16B H 0.374020 0.883226 0.568871 0.038 Uiso 1 1 calc R U . A 1
C17 C 0.1305(3) 0.5978(3) 0.5543(3) 0.0295(10) Uani 1 1 d . . . . .
H17A H 0.102769 0.650381 0.555650 0.035 Uiso 1 1 calc R U . . .
H17B H 0.129412 0.576512 0.602822 0.035 Uiso 1 1 calc R U . . .
C18 C 0.0764(3) 0.5439(3) 0.5082(3) 0.0331(11) Uani 1 1 d . . . . .
H18A H 0.016630 0.545743 0.525032 0.040 Uiso 1 1 calc R U . . .
H18B H 0.077119 0.564640 0.459482 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3297(3) 0.5282(3) 0.7475(2) 0.0238(9) Uani 1 1 d . . . . .
H21 H 0.283637 0.528675 0.714938 0.029 Uiso 1 1 calc R U . . .
C22 C 0.3790(3) 0.4617(3) 0.7518(2) 0.0267(10) Uani 1 1 d . . . . .
H22 H 0.367038 0.416597 0.723721 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4472(3) 0.4620(3) 0.7985(2) 0.0282(10) Uani 1 1 d . . . . .
H23 H 0.483400 0.417147 0.802240 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4619(3) 0.5275(3) 0.8392(2) 0.0254(9) Uani 1 1 d . . . . .
H24 H 0.508333 0.528444 0.871378 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4083(3) 0.5927(3) 0.8329(2) 0.0213(9) Uani 1 1 d D . . . .
C26 C 0.4270(6) 0.6689(4) 0.8695(5) 0.026(2) Uani 0.7 1 d D U P C 1
H26A H 0.469841 0.699273 0.842377 0.031 Uiso 0.7 1 calc R U P C 1
H26B H 0.450745 0.658196 0.916760 0.031 Uiso 0.7 1 calc R U P C 1
N6 N 0.3456(2) 0.7167(2) 0.87622(18) 0.0218(7) Uani 0.7 1 d D . P C 1
C27 C 0.2988(5) 0.6870(4) 0.9383(3) 0.0259(15) Uani 0.7 1 d D . P C 1
H27A H 0.318031 0.714619 0.981354 0.031 Uiso 0.7 1 calc R U P C 1
H27B H 0.308893 0.629605 0.944352 0.031 Uiso 0.7 1 calc R U P C 1
C28 C 0.2066(4) 0.7026(5) 0.9253(3) 0.0286(13) Uani 0.7 1 d D U P C 1
H28A H 0.197254 0.760404 0.923517 0.034 Uiso 0.7 1 calc R U P C 1
H28B H 0.172947 0.681357 0.965069 0.034 Uiso 0.7 1 calc R U P C 1
N7 N 0.1746(4) 0.6661(4) 0.8575(4) 0.0200(13) Uani 0.7 1 d D . P C 1
C37 C 0.1606(5) 0.5809(4) 0.8714(3) 0.0290(14) Uani 0.7 1 d D U P C 1
H37A H 0.124780 0.575670 0.914048 0.035 Uiso 0.7 1 calc R U P C 1
H37B H 0.216460 0.556110 0.881732 0.035 Uiso 0.7 1 calc R U P C 1
C38 C 0.1188(5) 0.5356(4) 0.8127(4) 0.0336(14) Uani 0.7 1 d D . P C 1
H38A H 0.057267 0.548643 0.810018 0.040 Uiso 0.7 1 calc R U P C 1
H38B H 0.145702 0.549031 0.767085 0.040 Uiso 0.7 1 calc R U P C 1
O5 O 0.1301(4) 0.4535(3) 0.8279(3) 0.0417(13) Uani 0.7 1 d D . P C 1
H5A H 0.154156 0.431281 0.793732 0.063 Uiso 0.7 1 calc R U P C 1
C26' C 0.4155(14) 0.6621(11) 0.8818(13) 0.028(6) Uiso 0.3 1 d D U P C 2
H26C H 0.418614 0.642411 0.930761 0.034 Uiso 0.3 1 calc R U P C 2
H26D H 0.469419 0.690461 0.871682 0.034 Uiso 0.3 1 calc R U P C 2
N6' N 0.3456(2) 0.7167(2) 0.87622(18) 0.0218(7) Uani 0.3 1 d D . P C 2
C27' C 0.2718(10) 0.7069(10) 0.9306(9) 0.023(4) Uiso 0.3 1 d D . P C 2
H27C H 0.295954 0.698875 0.978212 0.028 Uiso 0.3 1 calc R U P C 2
H27D H 0.236421 0.755345 0.931506 0.028 Uiso 0.3 1 calc R U P C 2
C28' C 0.2164(8) 0.6361(7) 0.9108(6) 0.015(2) Uiso 0.3 1 d D U P C 2
H28C H 0.252735 0.588434 0.907673 0.018 Uiso 0.3 1 calc R U P C 2
H28D H 0.173637 0.627120 0.948337 0.018 Uiso 0.3 1 calc R U P C 2
N7' N 0.1718(10) 0.6476(10) 0.8434(8) 0.025(5) Uiso 0.15 1 d D . P C 2
C37' C 0.1260(17) 0.5889(14) 0.8055(11) 0.017(4) Uiso 0.15 1 d D U P C 2
H37C H 0.167770 0.560628 0.775679 0.020 Uiso 0.15 1 calc R U P C 2
H37D H 0.086576 0.616900 0.773322 0.020 Uiso 0.15 1 calc R U P C 2
C38' C 0.0744(9) 0.5272(8) 0.8433(7) 0.019(3) Uiso 0.15 1 d D . P C 2
H38D H 0.014265 0.534181 0.828480 0.022 Uiso 0.15 1 calc R U P C 2
H38C H 0.093050 0.475172 0.825062 0.022 Uiso 0.15 1 calc R U P C 2
O5' O 0.0743(13) 0.5219(12) 0.9139(9) 0.026(4) Uiso 0.15 1 d D . P C 2
H5'A H 0.031746 0.546050 0.930080 0.039 Uiso 0.15 1 calc R U P C 2
N7" N 0.1718(10) 0.6476(10) 0.8434(8) 0.025(5) Uiso 0.15 1 d D . P C 3
C37" C 0.1531(16) 0.5711(12) 0.8116(14) 0.017(4) Uiso 0.15 1 d D U P C 3
H37E H 0.203926 0.536800 0.816636 0.021 Uiso 0.15 1 calc R U P C 3
H37F H 0.143130 0.578995 0.760624 0.021 Uiso 0.15 1 calc R U P C 3
C38" C 0.0744(9) 0.5272(8) 0.8433(7) 0.019(3) Uiso 0.15 1 d D . P C 3
H38E H 0.041198 0.560146 0.876508 0.022 Uiso 0.15 1 calc R U P C 3
H38F H 0.036401 0.504172 0.807066 0.022 Uiso 0.15 1 calc R U P C 3
O5" O 0.1272(13) 0.4686(11) 0.8782(11) 0.026(4) Uiso 0.15 1 d D . P C 3
H5"A H 0.150186 0.439366 0.847966 0.038 Uiso 0.15 1 calc R U P C 3
C29 C 0.0949(3) 0.7052(3) 0.8439(3) 0.0371(11) Uani 1 1 d . . . . .
H29A H 0.059601 0.705676 0.887086 0.044 Uiso 1 1 calc R U . C 1
H29B H 0.063091 0.676451 0.806859 0.044 Uiso 1 1 calc R U . C 1
C30 C 0.1122(3) 0.7892(3) 0.8201(2) 0.0245(8) Uani 1 1 d . . . . .
C31 C 0.0523(3) 0.8494(3) 0.8281(3) 0.0364(12) Uani 1 1 d . . . . .
H31 H 0.001032 0.840302 0.853505 0.044 Uiso 1 1 calc R U . . .
C32 C 0.0685(3) 0.9221(3) 0.7987(3) 0.0353(12) Uani 1 1 d . . . . .
H32 H 0.028726 0.963983 0.803982 0.042 Uiso 1 1 calc R U . . .
C33 C 0.1427(3) 0.9335(3) 0.7617(3) 0.0308(10) Uani 1 1 d . . . . .
H33 H 0.154238 0.982836 0.739712 0.037 Uiso 1 1 calc R U . . .
C34 C 0.1999(3) 0.8724(3) 0.7570(2) 0.0252(9) Uani 1 1 d . . . . .
H34 H 0.251865 0.880910 0.732297 0.030 Uiso 1 1 calc R U . . .
C35 C 0.3682(3) 0.8017(3) 0.8775(2) 0.0228(8) Uani 1 1 d . . . . .
H35A H 0.409844 0.812165 0.915570 0.027 Uiso 1 1 calc R U . C 1
H35B H 0.316543 0.833948 0.886395 0.027 Uiso 1 1 calc R U . C 1
C36 C 0.4067(3) 0.8233(2) 0.8066(2) 0.0229(8) Uani 1 1 d . . . . .
H36A H 0.397693 0.880105 0.796838 0.027 Uiso 1 1 calc R U . C 1
H36B H 0.468911 0.812778 0.806898 0.027 Uiso 1 1 calc R U . C 1
O311 O 0.2961(5) 0.0924(4) 0.4613(3) 0.0623(19) Uani 0.7 1 d D . P H 1
H311 H 0.290403 0.135757 0.482223 0.093 Uiso 0.7 1 calc R U P H 1
C311 C 0.3680(8) 0.0547(6) 0.4854(5) 0.060(3) Uani 0.7 1 d D . P H 1
H31A H 0.412110 0.093921 0.496141 0.089 Uiso 0.7 1 calc R U P H 1
H31B H 0.389064 0.018328 0.449272 0.089 Uiso 0.7 1 calc R U P H 1
H31C H 0.354029 0.024916 0.528122 0.089 Uiso 0.7 1 calc R U P H 1
O312 O 0.3230(9) -0.0008(8) 0.5208(7) 0.047(3) Uiso 0.3 1 d D . P I 2
H312 H 0.305432 0.028431 0.553399 0.071 Uiso 0.3 1 calc R U P I 2
C312 C 0.328(2) 0.041(2) 0.4612(14) 0.076(9) Uiso 0.3 1 d D . P I 2
H31D H 0.272374 0.063459 0.449930 0.114 Uiso 0.3 1 calc R U P I 2
H31E H 0.346931 0.006443 0.422785 0.114 Uiso 0.3 1 calc R U P I 2
H31F H 0.369900 0.083836 0.467292 0.114 Uiso 0.3 1 calc R U P I 2
O1W O 0.2089(5) -0.0113(5) 0.3798(4) 0.073(2) Uani 0.7 1 d D . P J 1
H1WA H 0.238(8) 0.021(6) 0.414(4) 0.109 Uiso 0.7 1 d D U P K 1
H1WB H 0.226(8) 0.012(6) 0.336(3) 0.109 Uiso 0.7 1 d D U P L 1


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
Ce1 O15 2.586(4) . ?
Ce1 O7 2.593(4) . ?
Ce1 O15' 2.602(14) . ?
Ce1 O18 2.603(3) . ?
Ce1 O21' 2.603(14) . ?
Ce1 O7' 2.606(14) . ?
Ce1 O6 2.614(3) . ?
Ce1 O6' 2.616(14) . ?
Ce1 O18' 2.620(14) . ?
Ce1 O9' 2.620(14) . ?
Ce1 O9 2.622(3) . ?
Ce1 O21 2.622(3) . ?
Fe1 O1 1.805(3) . ?
Fe1 O2B 1.963(3) . ?
Fe1 O2 1.963(3) . ?
Fe1 N4 2.138(4) . ?
Fe1 N1 2.140(4) . ?
Fe1 N2 2.244(4) . ?
Fe1 N3 2.249(4) . ?
Fe2 O1 1.798(3) . ?
Fe2 O3B 1.988(3) . ?
Fe2 O3 1.988(3) . ?
Fe2 N8 2.157(4) . ?
Fe2 N5 2.159(3) . ?
Fe2 N7" 2.213(11) . ?
Fe2 N7' 2.213(11) . ?
Fe2 N6 2.231(3) . ?
Fe2 N6' 2.231(3) . ?
Fe2 N7 2.246(5) . ?
O2 C16 1.421(5) . ?
O2 H2O 0.953(14) . ?
O3 C36 1.436(5) . ?
O3 H2O 1.474(14) . ?
O2B C16 1.421(5) . ?
O3B C36 1.436(5) . ?
O3B H3OB 0.955(14) . ?
O4 C18 1.415(6) . ?
O4 H4A 0.8400 . ?
N1 C5 1.341(6) . ?
N1 C1 1.354(6) . ?
N2 C6 1.493(5) . ?
N2 C7 1.497(6) . ?
N2 C17 1.498(6) . ?
N3 C15 1.478(7) . ?
N3 C8 1.490(6) . ?
N3 C9 1.490(6) . ?
N4 C10 1.344(6) . ?
N4 C14 1.352(7) . ?
N5 C25 1.339(6) . ?
N5 C21 1.349(5) . ?
N8 C30 1.341(5) . ?
N8 C34 1.350(6) . ?
N9 O8 1.230(6) . ?
N9 O6 1.265(9) . ?
N9 O7 1.270(9) . ?
N9' O8' 1.23(2) . ?
N9' O6' 1.26(3) . ?
N9' O7' 1.27(3) . ?
N10 O11 1.227(6) . ?
N10 O10 1.245(8) . ?
N10 O9 1.281(8) . ?
N10' O11' 1.24(2) . ?
N10' O10' 1.26(3) . ?
N10' O9' 1.29(3) . ?
N11 O13 1.240(7) . ?
N11 O12 1.243(6) . ?
N11 O14 1.254(6) . ?
N11' O12' 1.23(2) . ?
N11' O13' 1.24(3) . ?
N11' O14' 1.25(2) . ?
N12 O17 1.236(6) . ?
N12 O16 1.257(8) . ?
N12 O15 1.274(7) . ?
N12' O17' 1.22(2) . ?
N12' O16' 1.26(3) . ?
N12' O15' 1.26(3) . ?
N13 O20 1.234(6) . ?
N13 O19 1.271(8) . ?
N13 O18 1.273(7) . ?
N13' O20' 1.23(2) . ?
N13' O19' 1.27(3) . ?
N13' O18' 1.27(3) . ?
N14 O23 1.226(7) . ?
N14 O21 1.253(7) . ?
N14 O22 1.272(6) . ?
N14' O23' 1.23(3) . ?
N14' O21' 1.25(3) . ?
N14' O22' 1.28(3) . ?
C1 C2 1.379(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.502(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.517(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.522(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.389(7) . ?
C11 C12 1.376(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.526(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.523(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 C22 1.368(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.495(7) . ?
C25 C26' 1.502(12) . ?
C26 N6 1.514(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N6 C27 1.478(7) . ?
N6 C35 1.481(5) . ?
C27 C28 1.488(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N7 1.514(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N7 C29 1.437(8) . ?
N7 C37 1.482(9) . ?
C37 C38 1.504(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O5 1.431(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O5 H5A 0.8400 . ?
C26' N6' 1.437(19) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
N6' C35 1.481(5) . ?
N6' C27' 1.561(15) . ?
C27' C28' 1.525(17) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' N7' 1.472(18) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
N7' C37' 1.42(2) . ?
N7' C29 1.55(2) . ?
C37' C38' 1.503(19) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' O5' 1.346(18) . ?
C38' H38D 0.9900 . ?
C38' H38C 0.9900 . ?
O5' H5'A 0.8400 . ?
N7" C37" 1.46(2) . ?
N7" C29 1.55(2) . ?
C37" C38" 1.56(2) . ?
C37" H37E 0.9900 . ?
C37" H37F 0.9900 . ?
C38" O5" 1.451(19) . ?
C38" H38E 0.9900 . ?
C38" H38F 0.9900 . ?
O5" H5"A 0.8400 . ?
C29 C30 1.517(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.392(6) . ?
C31 C32 1.375(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.521(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O311 C311 1.374(12) . ?
O311 H311 0.8400 . ?
C311 H31A 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
O312 C312 1.34(2) . ?
O312 H312 0.8400 . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
O1W H1WA 0.961(14) . ?
O1W H1WB 0.957(14) . ?

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
O15 Ce1 O7 68.79(13) . . ?
O15 Ce1 O18 67.70(12) . . ?
O7 Ce1 O18 69.12(13) . . ?
O15' Ce1 O21' 137.9(10) . . ?
O15' Ce1 O7' 99.7(12) . . ?
O21' Ce1 O7' 115.5(12) . . ?
O15 Ce1 O6 114.38(11) . . ?
O7 Ce1 O6 48.99(12) . . ?
O18 Ce1 O6 72.27(11) . . ?
O15' Ce1 O6' 110.9(11) . . ?
O21' Ce1 O6' 109.8(11) . . ?
O7' Ce1 O6' 47.7(9) . . ?
O15' Ce1 O18' 65.2(13) . . ?
O21' Ce1 O18' 110.4(11) . . ?
O7' Ce1 O18' 62.8(13) . . ?
O6' Ce1 O18' 109.1(12) . . ?
O15' Ce1 O9' 69.7(12) . . ?
O21' Ce1 O9' 117.0(12) . . ?
O7' Ce1 O9' 106.8(14) . . ?
O6' Ce1 O9' 68.7(14) . . ?
O18' Ce1 O9' 130.2(12) . . ?
O15 Ce1 O9 110.78(11) . . ?
O7 Ce1 O9 69.01(12) . . ?
O18 Ce1 O9 134.91(11) . . ?
O6 Ce1 O9 68.05(11) . . ?
O15 Ce1 O21 132.20(11) . . ?
O7 Ce1 O21 110.81(12) . . ?
O18 Ce1 O21 68.23(12) . . ?
O6 Ce1 O21 67.42(12) . . ?
O9 Ce1 O21 113.05(12) . . ?
O1 Fe1 O2B 100.47(12) . . ?
O1 Fe1 O2 100.47(12) . . ?
O1 Fe1 N4 94.96(14) . . ?
O2B Fe1 N4 95.25(14) . . ?
O2 Fe1 N4 95.25(14) . . ?
O1 Fe1 N1 95.95(13) . . ?
O2B Fe1 N1 92.04(15) . . ?
O2 Fe1 N1 92.04(15) . . ?
N4 Fe1 N1 165.56(14) . . ?
O1 Fe1 N2 102.92(13) . . ?
O2B Fe1 N2 155.29(14) . . ?
O2 Fe1 N2 155.29(14) . . ?
N4 Fe1 N2 90.56(13) . . ?
N1 Fe1 N2 77.80(14) . . ?
O1 Fe1 N3 172.31(14) . . ?
O2B Fe1 N3 77.37(13) . . ?
O2 Fe1 N3 77.37(13) . . ?
N4 Fe1 N3 77.99(16) . . ?
N1 Fe1 N3 91.52(15) . . ?
N2 Fe1 N3 80.42(14) . . ?
O1 Fe2 O3B 99.79(12) . . ?
O1 Fe2 O3 99.79(12) . . ?
O1 Fe2 N8 94.65(12) . . ?
O3B Fe2 N8 89.18(13) . . ?
O3 Fe2 N8 89.18(13) . . ?
O1 Fe2 N5 91.60(13) . . ?
O3B Fe2 N5 100.25(13) . . ?
O3 Fe2 N5 100.25(13) . . ?
N8 Fe2 N5 167.65(13) . . ?
O1 Fe2 N7" 102.6(4) . . ?
N8 Fe2 N7" 80.4(5) . . ?
N5 Fe2 N7" 87.9(5) . . ?
O1 Fe2 N7' 102.6(4) . . ?
O3B Fe2 N7' 155.9(4) . . ?
N8 Fe2 N7' 80.4(5) . . ?
N5 Fe2 N7' 87.9(5) . . ?
O1 Fe2 N6 164.54(13) . . ?
O3 Fe2 N6 74.43(12) . . ?
N8 Fe2 N6 99.54(13) . . ?
N5 Fe2 N6 75.66(13) . . ?
O1 Fe2 N6' 164.54(13) . . ?
O3B Fe2 N6' 74.43(12) . . ?
N8 Fe2 N6' 99.54(13) . . ?
N5 Fe2 N6' 75.66(13) . . ?
N7' Fe2 N6' 85.9(4) . . ?
O1 Fe2 N7 111.4(2) . . ?
O3 Fe2 N7 145.4(2) . . ?
N8 Fe2 N7 74.3(2) . . ?
N5 Fe2 N7 93.5(2) . . ?
N6 Fe2 N7 78.6(2) . . ?
Fe2 O1 Fe1 132.22(15) . . ?
C16 O2 Fe1 121.9(3) . . ?
C16 O2 H2O 122(4) . . ?
Fe1 O2 H2O 116(4) . . ?
C36 O3 Fe2 121.8(3) . . ?
C36 O3 H2O 124(2) . . ?
Fe2 O3 H2O 111(3) . . ?
C16 O2B Fe1 121.9(3) . . ?
C36 O3B Fe2 121.8(3) . . ?
C36 O3B H3OB 118(3) . . ?
Fe2 O3B H3OB 117(4) . . ?
C18 O4 H4A 109.5 . . ?
C5 N1 C1 118.6(4) . . ?
C5 N1 Fe1 117.7(3) . . ?
C1 N1 Fe1 123.4(3) . . ?
C6 N2 C7 112.3(4) . . ?
C6 N2 C17 110.2(4) . . ?
C7 N2 C17 111.5(4) . . ?
C6 N2 Fe1 108.2(2) . . ?
C7 N2 Fe1 106.7(3) . . ?
C17 N2 Fe1 107.7(3) . . ?
C15 N3 C8 113.1(4) . . ?
C15 N3 C9 110.8(4) . . ?
C8 N3 C9 112.2(4) . . ?
C15 N3 Fe1 103.8(3) . . ?
C8 N3 Fe1 105.5(3) . . ?
C9 N3 Fe1 111.0(3) . . ?
C10 N4 C14 118.9(4) . . ?
C10 N4 Fe1 116.9(4) . . ?
C14 N4 Fe1 123.0(3) . . ?
C25 N5 C21 118.6(4) . . ?
C25 N5 Fe2 117.2(3) . . ?
C21 N5 Fe2 124.0(3) . . ?
C30 N8 C34 117.8(4) . . ?
C30 N8 Fe2 117.7(3) . . ?
C34 N8 Fe2 124.4(3) . . ?
O8 N9 O6 121.4(7) . . ?
O8 N9 O7 121.8(6) . . ?
O6 N9 O7 116.8(5) . . ?
N9 O6 Ce1 96.7(4) . . ?
N9 O7 Ce1 97.5(4) . . ?
O8' N9' O6' 123(4) . . ?
O8' N9' O7' 124(4) . . ?
O6' N9' O7' 113(3) . . ?
N9' O6' Ce1 99(2) . . ?
N9' O7' Ce1 100(2) . . ?
O11 N10 O10 120.2(6) . . ?
O11 N10 O9 121.2(6) . . ?
O10 N10 O9 118.5(5) . . ?
N10 O9 Ce1 96.5(3) . . ?
N10 O10 Ce1 95.9(3) . . ?
O11' N10' O10' 109(3) . . ?
O11' N10' O9' 135(4) . . ?
O10' N10' O9' 116(3) . . ?
N10' O9' Ce1 97(2) . . ?
N10' O10' Ce1 97(2) . . ?
O13 N11 O12 118.8(4) . . ?
O13 N11 O14 120.8(5) . . ?
O12 N11 O14 120.4(4) . . ?
N11 O12 Ce1 97.2(3) . . ?
N11 O13 Ce1 96.6(3) . . ?
O12' N11' O13' 105(3) . . ?
O12' N11' O14' 141(4) . . ?
O13' N11' O14' 113(3) . . ?
N11' O12' Ce1 98.6(18) . . ?
N11' O13' Ce1 97.8(17) . . ?
O17 N12 O16 121.7(6) . . ?
O17 N12 O15 121.8(7) . . ?
O16 N12 O15 116.5(5) . . ?
N12 O15 Ce1 99.2(3) . . ?
N12 O16 Ce1 95.7(3) . . ?
O17' N12' O16' 123(4) . . ?
O17' N12' O15' 126(4) . . ?
O16' N12' O15' 111(3) . . ?
N12' O15' Ce1 103(2) . . ?
N12' O16' Ce1 99(2) . . ?
O20 N13 O19 123.7(6) . . ?
O20 N13 O18 119.9(6) . . ?
O19 N13 O18 116.4(5) . . ?
N13 O18 Ce1 98.8(3) . . ?
N13 O19 Ce1 95.9(3) . . ?
O20' N13' O19' 126(4) . . ?
O20' N13' O18' 122(4) . . ?
O19' N13' O18' 112(3) . . ?
N13' O18' Ce1 99(2) . . ?
N13' O19' Ce1 96(2) . . ?
O23 N14 O21 121.1(5) . . ?
O23 N14 O22 121.8(6) . . ?
O21 N14 O22 117.2(6) . . ?
N14 O21 Ce1 98.2(3) . . ?
N14 O22 Ce1 96.1(3) . . ?
O23' N14' O21' 117(3) . . ?
O23' N14' O22' 120(4) . . ?
O21' N14' O22' 124(3) . . ?
O23' N14' Ce1 177(3) . . ?
O21' N14' Ce1 60.9(18) . . ?
O22' N14' Ce1 62.8(18) . . ?
N14' O21' Ce1 94(2) . . ?
N14' O22' Ce1 92(2) . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.0(4) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C6 116.6(4) . . ?
C4 C5 C6 121.2(4) . . ?
N2 C6 C5 114.2(4) . . ?
N2 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N2 C7 C8 111.2(4) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C7 108.8(4) . . ?
N3 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
N3 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N3 C9 C10 113.9(4) . . ?
N3 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N3 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N4 C10 C11 121.0(5) . . ?
N4 C10 C9 117.5(4) . . ?
C11 C10 C9 121.4(5) . . ?
C12 C11 C10 119.5(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 118.3(6) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
N4 C14 C13 122.6(5) . . ?
N4 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
N3 C15 C16 108.4(4) . . ?
N3 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
N3 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
O2B C16 C15 107.4(4) . . ?
O2 C16 C15 107.4(4) . . ?
O2 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
O2 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N2 C17 C18 117.2(4) . . ?
N2 C17 H17A 108.0 . . ?
C18 C17 H17A 108.0 . . ?
N2 C17 H17B 108.0 . . ?
C18 C17 H17B 108.0 . . ?
H17A C17 H17B 107.2 . . ?
O4 C18 C17 114.3(4) . . ?
O4 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
O4 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N5 C21 C22 123.1(4) . . ?
N5 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 118.0(4) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N5 C25 C24 121.3(4) . . ?
N5 C25 C26 116.6(4) . . ?
C24 C25 C26 121.7(5) . . ?
N5 C25 C26' 117.1(9) . . ?
C24 C25 C26' 121.4(9) . . ?
C25 C26 N6 109.6(5) . . ?
C25 C26 H26A 109.7 . . ?
N6 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
N6 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C27 N6 C35 115.9(4) . . ?
C27 N6 C26 107.6(6) . . ?
C35 N6 C26 108.6(4) . . ?
C27 N6 Fe2 112.4(3) . . ?
C35 N6 Fe2 104.4(2) . . ?
C26 N6 Fe2 107.6(3) . . ?
N6 C27 C28 106.7(6) . . ?
N6 C27 H27A 110.4 . . ?
C28 C27 H27A 110.4 . . ?
N6 C27 H27B 110.4 . . ?
C28 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C27 C28 N7 113.0(6) . . ?
C27 C28 H28A 109.0 . . ?
N7 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
N7 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C29 N7 C37 110.6(5) . . ?
C29 N7 C28 104.7(6) . . ?
C37 N7 C28 107.1(5) . . ?
C29 N7 Fe2 110.1(4) . . ?
C37 N7 Fe2 118.8(5) . . ?
C28 N7 Fe2 104.3(4) . . ?
N7 C37 C38 115.3(6) . . ?
N7 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
N7 C37 H37B 108.4 . . ?
C38 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
O5 C38 C37 106.9(6) . . ?
O5 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
O5 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.6 . . ?
C38 O5 H5A 109.5 . . ?
N6' C26' C25 113.6(13) . . ?
N6' C26' H26C 108.8 . . ?
C25 C26' H26C 108.8 . . ?
N6' C26' H26D 108.8 . . ?
C25 C26' H26D 108.8 . . ?
H26C C26' H26D 107.7 . . ?
C26' N6' C35 116.2(9) . . ?
C26' N6' C27' 116.5(14) . . ?
C35 N6' C27' 105.7(7) . . ?
C26' N6' Fe2 112.5(7) . . ?
C35 N6' Fe2 104.4(2) . . ?
C27' N6' Fe2 99.6(7) . . ?
C28' C27' N6' 110.0(11) . . ?
C28' C27' H27C 109.7 . . ?
N6' C27' H27C 109.7 . . ?
C28' C27' H27D 109.7 . . ?
N6' C27' H27D 109.7 . . ?
H27C C27' H27D 108.2 . . ?
N7' C28' C27' 112.4(11) . . ?
N7' C28' H28C 109.1 . . ?
C27' C28' H28C 109.1 . . ?
N7' C28' H28D 109.1 . . ?
C27' C28' H28D 109.1 . . ?
H28C C28' H28D 107.9 . . ?
C37' N7' C28' 126.0(15) . . ?
C37' N7' C29 92.8(15) . . ?
C28' N7' C29 116.5(11) . . ?
C37' N7' Fe2 110.9(12) . . ?
C28' N7' Fe2 102.6(8) . . ?
C29 N7' Fe2 107.1(8) . . ?
N7' C37' C38' 121.0(16) . . ?
N7' C37' H37C 107.1 . . ?
C38' C37' H37C 107.1 . . ?
N7' C37' H37D 107.1 . . ?
C38' C37' H37D 107.1 . . ?
H37C C37' H37D 106.8 . . ?
O5' C38' C37' 121.5(15) . . ?
O5' C38' H38D 107.0 . . ?
C37' C38' H38D 107.0 . . ?
O5' C38' H38C 107.0 . . ?
C37' C38' H38C 107.0 . . ?
H38D C38' H38C 106.7 . . ?
C38' O5' H5'A 109.5 . . ?
C37" N7" C29 113.8(15) . . ?
C37" N7" Fe2 105.7(11) . . ?
C29 N7" Fe2 107.1(8) . . ?
N7" C37" C38" 114.9(15) . . ?
N7" C37" H37E 108.5 . . ?
C38" C37" H37E 108.5 . . ?
N7" C37" H37F 108.5 . . ?
C38" C37" H37F 108.5 . . ?
H37E C37" H37F 107.5 . . ?
O5" C38" C37" 93.0(15) . . ?
O5" C38" H38E 113.1 . . ?
C37" C38" H38E 113.1 . . ?
O5" C38" H38F 113.1 . . ?
C37" C38" H38F 113.1 . . ?
H38E C38" H38F 110.5 . . ?
C38" O5" H5"A 109.5 . . ?
N7 C29 C30 109.3(4) . . ?
C30 C29 N7' 116.7(5) . . ?
C30 C29 N7" 116.7(5) . . ?
N7 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
N7 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
N8 C30 C31 121.9(4) . . ?
N8 C30 C29 115.7(4) . . ?
C31 C30 C29 122.2(4) . . ?
C32 C31 C30 119.0(4) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 118.6(5) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
N8 C34 C33 123.1(4) . . ?
N8 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
N6' C35 C36 108.2(3) . . ?
N6 C35 C36 108.2(3) . . ?
N6 C35 H35A 110.1 . . ?
C36 C35 H35A 110.1 . . ?
N6 C35 H35B 110.1 . . ?
C36 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O3B C36 C35 108.2(3) . . ?
O3 C36 C35 108.2(3) . . ?
O3 C36 H36A 110.1 . . ?
C35 C36 H36A 110.1 . . ?
O3 C36 H36B 110.1 . . ?
C35 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C311 O311 H311 109.5 . . ?
O311 C311 H31A 109.5 . . ?
O311 C311 H31B 109.5 . . ?
H31A C311 H31B 109.5 . . ?
O311 C311 H31C 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
C312 O312 H312 109.5 . . ?
O312 C312 H31D 109.5 . . ?
O312 C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
O312 C312 H31F 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
H1WA O1W H1WB 103(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2^a H2O^a O3^a 0.953(14) 1.474(14) 2.384(4) 158(5) . yes
O3B^b H3OB^b O2B^b 0.955(14) 1.481(14) 2.384(4) 156(4) . yes
O4 H4A O14^a 0.84 2.11 2.930(6) 166.5 . yes
O5^a H5A^a N11^a 0.84 2.60 3.381(7) 155.5 . yes
O5^a H5A^a O13^a 0.84 2.09 2.916(7) 169.7 . yes
O5^a H5A^a O14^a 0.84 2.61 3.252(7) 133.7 . yes
O5'^b H5'A^b O23'^b 0.84 2.20 3.04(7) 172.8 3_556 yes
O311^a H311^a O22^a 0.84 2.21 2.796(8) 127.0 . yes
O312^b H312^b N9'^b 0.84 2.63 3.30(5) 137.9 . yes
O312^b H312^b O6'^b 0.84 2.23 2.94(3) 143.7 . yes
O312^b H312^b O22'^b 0.84 2.55 3.27(4) 144.4 . yes
O1W^a H1WA^a O311^a 0.961(14) 1.76(3) 2.709(11) 168(10) . yes

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 2 0.077
-2 1 0 0.054
-2 1 -2 0.043
-1 0 -2 0.038
-1 -1 0 0.082
-1 2 -2 0.057
0 0 1 0.051
0 -2 -1 0.088
0 2 1 0.065
1 1 -1 0.052
1 0 -1 0.048
1 1 0 0.062
2 -1 1 0.029
2 -1 2 0.031

####################################################################### 
# 
# 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_diod114
_database_code_depnum_ccdc_archive 'CCDC 2551518'
loop_
_audit_author_name
_audit_author_address
'Khalil A. Abboud'
;University of Florida
United States of America
;
_audit_update_record             
;
2026-05-22 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2026, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C39.45 H48 Fe4 N14 O26.45'
_chemical_formula_moiety         ?
_chemical_formula_weight         1364.92
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.7185(6)
_cell_length_b                   15.6075(8)
_cell_length_c                   17.1348(9)
_cell_angle_alpha                64.950(2)
_cell_angle_beta                 89.803(2)
_cell_angle_gamma                85.457(2)
_cell_volume                     2828.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.14999999999998
_cell_measurement_reflns_used    9614
_cell_measurement_theta_min      2.2282
_cell_measurement_theta_max      28.3103
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             1397
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.8988
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.957
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'HELIOS multilayer optics'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          ?
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_source_current           1.402
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 Venture with PHOTON III'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;[mo_diod114_01_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 70.00 
mm theta=   0.000 deg phi=   0.000 deg omega=   0.000 deg chi=  54.740 deg, 
width=   1.000, images= 180, first=   1, secs/image=   1.000, secs/degree=   
1.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.402, temperature=
   100.0]
[mo_diod114_02_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 70.00 
mm theta=   0.000 deg phi= 180.000 deg omega=   0.000 deg chi=  54.740 deg, 
width=   1.000, images= 180, first=   1, secs/image=   1.000, secs/degree=   
1.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.403, temperature=
   100.0]
[mo_diod114_03_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 70.00 
mm theta=  11.425 deg phi= 360.000 deg omega= 343.860 deg chi= -24.000 deg, 
width=   0.500, images= 720, first=   1, secs/image=  15.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.401, 
temperature=   100.0]
[mo_diod114_04_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00
 mm theta=  11.425 deg phi= 360.000 deg omega=  48.177 deg chi=  65.500 deg, 
width=  -0.500, images= 175, first=   1, secs/image=  15.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.401, 
temperature=   100.0]
[mo_diod114_05_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00
 mm theta=  11.425 deg phi= 204.000 deg omega=   1.586 deg chi= -44.500 deg, 
width=   0.500, images= 264, first=   1, secs/image=  15.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.401, 
temperature=   100.0]
[mo_diod114_06_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00
 mm theta=  11.425 deg phi= 204.000 deg omega=  48.177 deg chi=  65.500 deg, 
width=  -0.500, images= 175, first=   1, secs/image=  15.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.401, 
temperature=   100.0]
[mo_diod114_07_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00
 mm theta=  11.425 deg phi= 360.000 deg omega=   1.586 deg chi= -44.500 deg, 
width=   0.500, images= 264, first=   1, secs/image=  15.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.401, 
temperature=   100.0]
[mo_diod114_08_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00
 mm theta=  11.425 deg phi=  51.000 deg omega= 320.676 deg chi=  65.500 deg, 
width=   0.500, images= 175, first=   1, secs/image=  15.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.402, 
temperature=   100.0]
[mo_diod114_09_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00
 mm theta=  11.425 deg phi=  51.000 deg omega=   1.586 deg chi= -44.500 deg, 
width=   0.500, images= 264, first=   1, secs/image=  15.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.403, 
temperature=   100.0]
[mo_diod114_10_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00
 mm theta=  11.425 deg phi= 153.000 deg omega= 320.676 deg chi=  65.500 deg, 
width=   0.500, images= 175, first=   1, secs/image=  15.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.403, 
temperature=   100.0]
[mo_diod114_11_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00
 mm theta=  11.425 deg phi= 255.000 deg omega= 320.676 deg chi=  65.500 deg, 
width=   0.500, images= 175, first=   1, secs/image=  15.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.401, 
temperature=   100.0]
[mo_diod114_12_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00
 mm theta=  11.425 deg phi= 153.000 deg omega=   1.586 deg chi= -44.500 deg, 
width=   0.500, images= 264, first=   1, secs/image=  15.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.401, 
temperature=   100.0]
[mo_diod114_13_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00
 mm theta=  11.425 deg phi= 306.000 deg omega= 133.586 deg chi= -44.500 deg, 
width=  -0.500, images= 264, first=   1, secs/image=  15.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.401, 
temperature=   100.0]
[mo_diod114_14_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 70.00 
mm theta=  11.425 deg phi=   0.000 deg omega= 281.718 deg chi=  24.000 deg, 
width=   0.500, images= 720, first=   1, secs/image=  15.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.401, 
temperature=   100.0]
[mo_diod114_15_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00
 mm theta=  11.425 deg phi= 102.000 deg omega=  48.177 deg chi=  65.500 deg, 
width=  -0.500, images= 175, first=   1, secs/image=  15.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.403, 
temperature=   100.0]
[mo_diod114_16_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00
 mm theta=  11.425 deg phi= 102.000 deg omega=   1.586 deg chi= -44.500 deg, 
width=   0.500, images= 264, first=   1, secs/image=  15.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.401, 
temperature=   100.0]
;
_diffrn_measurement_bruker_total_exposure_time 61470.0
_diffrn_reflns_number            142152
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_full        28.300
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_bruker_av_norm_I  880.252
_diffrn_reflns_bruker_number_gt  92572
_reflns_number_total             14046
_reflns_number_gt                11281
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX5 V2023.9-4 (Bruker AXS, 2023)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick G. M., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick G. M., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0847P)²+4.3471P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14046
_refine_ls_number_parameters     903
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0023(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_bruker_diffrn_runs_axis
_bruker_diffrn_runs_distance
_bruker_diffrn_runs_theta
_bruker_diffrn_runs_omega
_bruker_diffrn_runs_phi
_bruker_diffrn_runs_chi
_bruker_diffrn_runs_width
_bruker_diffrn_runs_images
_bruker_diffrn_runs_time
_bruker_diffrn_runs_wavelength
_bruker_diffrn_runs_voltage
_bruker_diffrn_runs_current
_bruker_diffrn_runs_temperature
Phi 70.00152 0.0 3.1e-05 0.0 54.73995 1.0 180 1.0 0.71073 50.0 1.401752
99.99999999999997
Phi 70.00152 0.0 3.1e-05 180.0 54.73995 1.0 180 1.0 0.71073 50.0 1.402508
99.99999999999997
Phi 70.00152 11.4255 343.8604 359.9999 -23.999899999999993 0.5 720 15.0 0.71073
50.0 1.401264 99.99999999999997
Omega 70.00152 11.4255 48.17703 359.9999 65.49993 -0.5 175 15.0 0.71073 50.0
1.401478 99.99999999999997
Omega 70.00085 11.4255 1.585968 203.9999 -44.49990000000004 0.5 264 15.0
0.71073 50.0 1.401324 99.99999999999997
Omega 70.00102999999999 11.4255 48.17703 203.9999 65.49993 -0.5 175 15.0
0.71073 50.0 1.400728 99.99999999999997
Omega 70.0016 11.4255 1.585968 359.9999 -44.49990000000004 0.5 264 15.0 0.71073
50.0 1.400982 99.99999999999997
Omega 70.0016 11.4255 320.676 50.99987 65.49993 0.5 175 15.0 0.71073 50.0
1.401854 99.99999999999997
Omega 70.0016 11.4255 1.585968 50.99992 -44.49990000000004 0.5 264 15.0 0.71073
50.0 1.403166 99.99999999999997
Omega 70.0016 11.4255 320.676 152.9999 65.49993 0.5 175 15.0 0.71073 50.0
1.402998 99.99999999999997
Omega 70.0016 11.4255 320.676 254.99989999999997 65.49993 0.5 175 15.0 0.71073
50.0 1.400908 99.99999999999997
Omega 70.0016 11.4255 1.585968 152.9999 -44.49990000000004 0.5 264 15.0 0.71073
50.0 1.400948 99.99999999999997
Omega 70.0016 11.4255 133.586 305.9999 -44.49990000000004 -0.5 264 15.0 0.71073
50.0 1.401098 99.99999999999997
Phi 70.00099 11.4255 281.718 0.00011 23.99991 0.5 720 15.0 0.71073 50.0 1.40147
99.99999999999997
Omega 70.00099 11.4255 48.17703 101.9999 65.49993 -0.5 175 15.0 0.71073 50.0
1.402992 99.99999999999997
Omega 70.00092000000001 11.4255 1.585968 101.9999 -44.49990000000004 0.5 264
15.0 0.71073 50.0 1.401178 99.99999999999997

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 0.66781(3) 0.17628(3) 0.63611(3) 0.02606(11) Uani 1 1 d . . . . .
Fe2 Fe 0.82155(4) 0.32381(3) 0.86183(3) 0.02947(12) Uani 1 1 d . . . . .
Fe3 Fe 0.81848(3) 0.13686(2) 0.81800(2) 0.01907(10) Uani 1 1 d . . . . .
Fe4 Fe 0.66855(3) 0.36376(2) 0.68514(2) 0.01868(10) Uani 1 1 d . . . . .
O1 O 0.7522(5) 0.2571(4) 0.7598(4) 0.0219(10) Uani 0.6 1 d . . P A 1
O1B O 0.7376(8) 0.2433(6) 0.7402(6) 0.0224(15) Uani 0.4 1 d . . P A 2
N10 N 0.7466(3) -0.0059(3) 0.9816(2) 0.0312(7) Uani 0.75 1 d . . P A 1
O9 O 0.7140(5) 0.0767(4) 0.9165(3) 0.0382(11) Uani 0.75 1 d . U P A 1
O10 O 0.7202(4) -0.0837(3) 0.9900(3) 0.0496(10) Uani 0.75 1 d . . P A 1
O11 O 0.7997(3) 0.0036(3) 1.0374(2) 0.0466(8) Uani 0.75 1 d . . P A 1
N10' N 0.6807(12) 0.0002(8) 0.9652(8) 0.037(2) Uiso 0.25 1 d . . P A 2
O9' O 0.7172(14) 0.0616(11) 0.9040(10) 0.021(2) Uiso 0.25 1 d . U P A 2
O10' O 0.7509(17) -0.0587(18) 0.9963(14) 0.073(6) Uiso 0.25 1 d . . P A 2
O11' O 0.5788(10) -0.0079(8) 0.9735(8) 0.056(3) Uiso 0.25 1 d . . P A 2
N11 N 0.7427(6) 0.5190(4) 0.5675(3) 0.0296(10) Uani 0.65 1 d . . P A 1
O12 O 0.8092(4) 0.4432(3) 0.6101(3) 0.0264(8) Uani 0.65 1 d . . P A 1
O13 O 0.6383(3) 0.5113(2) 0.59026(19) 0.0281(6) Uani 0.65 1 d . . P A 1
O14 O 0.7742(4) 0.5888(2) 0.5096(2) 0.0423(9) Uani 0.65 1 d . . P A 1
N11' N 0.7774(9) 0.5277(9) 0.5658(8) 0.031(3) Uiso 0.35 1 d . . P A 2
O12' O 0.7766(7) 0.4387(6) 0.6016(6) 0.024(2) Uiso 0.35 1 d . . P A 2
O13' O 0.7271(7) 0.5776(6) 0.5997(5) 0.0523(18) Uiso 0.35 1 d . . P A 2
O14' O 0.8424(10) 0.5610(8) 0.5090(7) 0.072(3) Uiso 0.35 1 d . . P A 2
N12 N 0.4565(9) 0.4075(8) 0.6817(9) 0.032(3) Uiso 0.35 1 d D U P A 2
O300 O 0.5246(5) 0.4662(4) 0.6355(3) 0.0251(11) Uiso 0.35 1 d D . P A 2
O301 O 0.3482(7) 0.4322(6) 0.6717(5) 0.0437(15) Uiso 0.35 1 d D U P A 2
O302 O 0.4974(6) 0.3281(4) 0.7293(5) 0.0314(14) Uani 0.35 1 d D . P A 2
N12' N 0.4290(8) 0.4164(5) 0.6741(5) 0.0361(19) Uani 0.5 1 d D U P A 1
O310 O 0.3921(8) 0.4840(5) 0.6871(6) 0.074(2) Uani 0.5 1 d D U P A 1
O311 O 0.3779(6) 0.4050(4) 0.6172(4) 0.0645(17) Uani 0.5 1 d D . P A 1
O312 O 0.5023(7) 0.3626(4) 0.7141(5) 0.0384(17) Uani 0.5 1 d D U P A 1
N12" N 0.4224(15) 0.3868(12) 0.7276(13) 0.056(5) Uiso 0.15 1 d D U P A 3
O320 O 0.4974(6) 0.3281(4) 0.7293(5) 0.0314(14) Uani 0.15 1 d D . P A 3
O321 O 0.3533(19) 0.3506(17) 0.7823(15) 0.077(5) Uiso 0.15 1 d D U P A 3
O322 O 0.421(3) 0.4714(15) 0.688(2) 0.074(5) Uiso 0.15 1 d D U P A 3
N20 N 0.7196(4) 0.7534(3) 0.6389(3) 0.0355(10) Uani 0.65 1 d D U P B 1
O18 O 0.7865(4) 0.6945(3) 0.6265(3) 0.0589(11) Uani 0.65 1 d D U P B 1
O19 O 0.6327(7) 0.7220(5) 0.6817(5) 0.083(2) Uani 0.65 1 d D U P B 1
O20 O 0.7154(4) 0.8373(3) 0.5887(3) 0.0496(12) Uani 0.65 1 d D U P B 1
N20B N 0.7301(16) 0.7665(13) 0.6561(12) 0.030(4) Uiso 0.15 1 d D U P C 2
O18B O 0.8205(17) 0.7206(15) 0.6633(15) 0.067(3) Uiso 0.15 1 d D U P C 2
O19B O 0.680(3) 0.720(2) 0.7242(17) 0.075(5) Uiso 0.15 1 d D U P C 2
O20B O 0.686(2) 0.8392(16) 0.6047(16) 0.056(3) Uiso 0.15 1 d D U P C 2
C1X C 0.6921(9) 0.7290(10) 0.8972(9) 0.072(3) Uiso 0.5 1 d D U P D 1
O1X O 0.7994(6) 0.6762(6) 0.9047(5) 0.0651(17) Uiso 0.5 1 d D U P D 1
O1Y O 0.4837(7) 0.7843(6) 0.7598(5) 0.065(2) Uiso 0.4 1 d D . P E 2
C1Y C 0.4130(13) 0.7041(9) 0.7832(10) 0.086(4) Uiso 0.4 1 d D . P E 2
O1D O 0.1581(10) 0.5734(8) 0.8501(7) 0.067(3) Uiso 0.3 1 d D . P F 3
C1D C 0.2327(18) 0.4904(13) 0.8595(17) 0.098(6) Uiso 0.3 1 d D . P F 3
O1E O 0.279(2) 0.3983(19) 0.8663(15) 0.072(6) Uiso 0.15 1 d D . P G 4
C1E C 0.231(3) 0.437(3) 0.923(2) 0.071(9) Uiso 0.15 1 d D . P G 4
O1F O 1.0001(8) 0.8743(6) 0.7234(6) 0.070(2) Uiso 0.4 1 d D . P H 5
C1F C 0.9951(11) 0.7854(7) 0.7199(9) 0.060(3) Uiso 0.4 1 d D U P H 5
O1G O 0.1869(9) 0.7406(8) 0.6404(7) 0.062(3) Uiso 0.3 1 d D . P I 6
C1G C 0.2594(17) 0.6914(16) 0.7174(11) 0.087(6) Uiso 0.3 1 d D . P I 6
O1H O 0.2311(18) 0.5994(14) 0.8239(13) 0.078(5) Uiso 0.2 1 d . . P J 7
C1H C 0.279(3) 0.640(2) 0.737(2) 0.080(8) Uiso 0.2 1 d . . P J 7
O1I O 0.775(2) 0.6502(14) 0.9414(14) 0.087(5) Uiso 0.2 1 d D U P K 8
C1I C 0.750(2) 0.7460(14) 0.8779(16) 0.060(5) Uiso 0.2 1 d D . P K 8
O1J O 1.076(2) 0.7902(19) 0.6705(16) 0.049(6) Uiso 0.1 1 d D . P L 9
C1J C 1.063(4) 0.729(3) 0.7602(17) 0.051(9) Uiso 0.1 1 d D . P L 9
O1K O 0.2914(18) 0.7154(15) 0.7890(13) 0.062(5) Uiso 0.15 1 d D . P M 10
C1K C 0.330(4) 0.628(2) 0.863(2) 0.096(13) Uiso 0.15 1 d D . P M 10
O1L O 0.611(3) 0.711(2) 0.667(2) 0.082(5) Uiso 0.2 1 d D U P N 11
C1L C 0.7024(19) 0.7285(18) 0.7138(16) 0.046(5) Uiso 0.2 1 d D . P N 11
O1M O 0.2011(9) 0.4126(8) 0.9016(8) 0.065(3) Uiso 0.3 1 d D . P O 12
C1M C 0.2767(13) 0.3519(11) 0.8747(10) 0.060(4) Uiso 0.3 1 d D . P O 12
O1N O 0.462(3) 0.6227(18) 0.9299(19) 0.057(7) Uiso 0.1 1 d D . P P -13
C1N C 0.486(4) 0.5226(18) 0.986(2) 0.042(8) Uiso 0.1 1 d D . P P -13
O1O O 0.717(2) 0.721(2) 0.9152(17) 0.057(4) Uiso 0.15 1 d D U P Q 14
C1O C 0.814(3) 0.733(3) 0.860(2) 0.065(8) Uiso 0.15 1 d D . P Q 14
N24 N 0.9822(7) 0.7945(5) 0.7447(5) 0.0246(15) Uiso 0.3 1 d D U P R 1
O401 O 1.0193(9) 0.7108(7) 0.7825(7) 0.054(2) Uiso 0.3 1 d D . P R 1
O402 O 0.9144(11) 0.8184(10) 0.7901(8) 0.082(3) Uiso 0.3 1 d D . P R 1
O403 O 1.0118(9) 0.8499(8) 0.6689(7) 0.064(3) Uiso 0.3 1 d D . P R 1
N23 N 0.2787(6) -0.0290(5) 0.6358(6) 0.0424(17) Uiso 0.45 1 d D . P S 2
O101 O 0.3712(8) -0.0521(6) 0.6802(6) 0.066(3) Uiso 0.45 1 d D U P S 2
O102 O 0.2154(7) -0.0878(6) 0.6351(6) 0.084(2) Uiso 0.45 1 d D . P S 2
O103 O 0.2852(7) 0.0452(6) 0.5629(5) 0.071(2) Uiso 0.45 1 d D U P S 2
N22 N 0.2839(10) -0.0453(9) 0.6616(8) 0.060(4) Uiso 0.3 1 d D U P T 3
O201 O 0.3760(8) -0.0375(7) 0.6886(7) 0.039(2) Uiso 0.3 1 d D U P T 3
O202 O 0.2383(13) -0.1170(10) 0.6976(10) 0.112(5) Uiso 0.3 1 d D U P T 3
O203 O 0.2504(13) 0.0119(11) 0.5927(9) 0.101(4) Uiso 0.3 1 d D U P T 3
N1 N 0.5037(2) 0.15637(18) 0.68903(16) 0.0297(5) Uani 1 1 d . . . . .
C1 C 0.4857(3) 0.1257(2) 0.7743(2) 0.0362(7) Uani 1 1 d . . . . .
H1 H 0.549913 0.102440 0.813487 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3781(3) 0.1268(2) 0.8064(2) 0.0420(8) Uani 1 1 d . . . . .
H2 H 0.367862 0.104595 0.866676 0.050 Uiso 1 1 calc R U . . .
C3 C 0.2852(3) 0.1610(3) 0.7489(3) 0.0452(8) Uani 1 1 d . . . . .
H3 H 0.209858 0.162520 0.769224 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3024(3) 0.1927(2) 0.6623(2) 0.0392(7) Uani 1 1 d . . . . .
H4 H 0.239177 0.216604 0.622203 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4130(2) 0.1896(2) 0.6335(2) 0.0293(6) Uani 1 1 d . . . . .
C6 C 0.4336(3) 0.2203(3) 0.5394(2) 0.0420(8) Uani 1 1 d . . . . .
H6A H 0.395125 0.178646 0.519430 0.050 Uiso 1 1 calc R U . . .
H6B H 0.398307 0.285861 0.507058 0.050 Uiso 1 1 calc R U . . .
N2 N 0.5572(2) 0.21740(17) 0.51908(15) 0.0292(5) Uani 1 1 d . . . . .
C7 C 0.5907(3) 0.3131(2) 0.46274(19) 0.0371(7) Uani 1 1 d . . . . .
H7A H 0.536281 0.344175 0.412698 0.045 Uiso 1 1 calc R U . . .
H7B H 0.668257 0.308357 0.441015 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5897(4) 0.3712(2) 0.5151(2) 0.0489(10) Uani 1 1 d . . . . .
H8A H 0.629323 0.429443 0.484012 0.059 Uiso 1 1 calc R U . . .
H8B H 0.509794 0.390247 0.523857 0.059 Uiso 1 1 calc R U . . .
O2 O 0.64696(18) 0.31433(14) 0.59670(13) 0.0299(4) Uani 1 1 d . . . . .
C9 C 0.5843(3) 0.1486(2) 0.48172(19) 0.0315(6) Uani 1 1 d . . . . .
H9A H 0.657997 0.160663 0.452197 0.038 Uiso 1 1 calc R U . . .
H9B H 0.523587 0.155077 0.439047 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5918(3) 0.0496(2) 0.5547(2) 0.0325(6) Uani 1 1 d . . . . .
H10A H 0.517715 0.037083 0.583621 0.039 Uiso 1 1 calc R U . . .
H10B H 0.610352 0.001581 0.531994 0.039 Uiso 1 1 calc R U . . .
N3 N 0.6835(2) 0.04427(17) 0.61674(17) 0.0292(5) Uani 1 1 d . . . . .
C11 C 0.6674(3) -0.0298(2) 0.7047(2) 0.0362(7) Uani 1 1 d . . . . .
H11A H 0.686101 -0.093709 0.706637 0.043 Uiso 1 1 calc R U . . .
H11B H 0.586758 -0.025228 0.720961 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7467(3) -0.0140(2) 0.7665(2) 0.0426(8) Uani 1 1 d . . . . .
H12A H 0.723933 -0.050185 0.826606 0.051 Uiso 1 1 calc R U . . .
H12B H 0.826476 -0.036477 0.761145 0.051 Uiso 1 1 calc R U . . .
O3 O 0.73960(17) 0.08505(13) 0.74619(13) 0.0270(4) Uani 1 1 d . . . . .
C13 C 0.7983(3) 0.0297(2) 0.5854(3) 0.0393(7) Uani 1 1 d . . . . .
H13A H 0.788552 0.021481 0.531677 0.047 Uiso 1 1 calc R U . . .
H13B H 0.838091 -0.029632 0.628865 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8721(2) 0.1094(2) 0.56810(18) 0.0286(6) Uani 1 1 d . . . . .
C15 C 0.9840(3) 0.1031(3) 0.5437(2) 0.0395(7) Uani 1 1 d . . . . .
H15 H 1.016755 0.045973 0.542615 0.047 Uiso 1 1 calc R U . . .
C16 C 1.0474(3) 0.1800(3) 0.5209(2) 0.0463(8) Uani 1 1 d . . . . .
H16 H 1.123551 0.177262 0.502328 0.056 Uiso 1 1 calc R U . . .
C17 C 0.9989(3) 0.2613(2) 0.5254(2) 0.0382(7) Uani 1 1 d . . . . .
H17 H 1.041275 0.315275 0.510027 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8887(3) 0.2631(2) 0.55254(19) 0.0305(6) Uani 1 1 d . . . . .
H18 H 0.855946 0.318441 0.556943 0.037 Uiso 1 1 calc R U . . .
N4 N 0.8254(2) 0.18816(17) 0.57310(15) 0.0266(5) Uani 1 1 d . . . . .
N9 N 1.0062(2) 0.04859(17) 0.80358(15) 0.0274(5) Uani 1 1 d . . . . .
O6 O 0.97358(17) 0.13358(13) 0.75030(12) 0.0270(4) Uani 1 1 d . . . . .
O7 O 0.93892(17) 0.01242(13) 0.86679(12) 0.0268(4) Uani 1 1 d . . . . .
O8 O 1.0919(2) 0.00619(17) 0.79496(17) 0.0433(6) Uani 1 1 d . . . . .
N1' N 0.6898(7) 0.2625(5) 0.9541(5) 0.0269(19) Uiso 0.5 1 d . . P A 1
C1' C 0.5836(7) 0.2615(6) 0.9266(6) 0.0330(19) Uiso 0.5 1 d . . P A 1
H1' H 0.558763 0.302914 0.869206 0.040 Uiso 0.5 1 calc R U P A 1
C2' C 0.5096(6) 0.2000(5) 0.9818(5) 0.0330(14) Uiso 0.5 1 d . . P A 1
H2' H 0.434816 0.197415 0.962102 0.040 Uiso 0.5 1 calc R U P A 1
C3' C 0.5470(6) 0.1414(5) 1.0675(5) 0.0326(13) Uiso 0.5 1 d . . P A 1
H3' H 0.497834 0.098161 1.105805 0.039 Uiso 0.5 1 calc R U P A 1
C4' C 0.6545(6) 0.1472(4) 1.0952(4) 0.0275(12) Uiso 0.5 1 d . . P A 1
H4' H 0.680690 0.109527 1.153085 0.033 Uiso 0.5 1 calc R U P A 1
C5' C 0.7233(6) 0.2095(4) 1.0362(4) 0.0233(13) Uiso 0.5 1 d . . P A 1
C6' C 0.8366(7) 0.2253(5) 1.0648(5) 0.0385(17) Uiso 0.5 1 d . . P A 1
H6C H 0.823860 0.259880 1.101399 0.058 Uiso 0.5 1 calc R U P A 1
H6D H 0.877910 0.162956 1.100624 0.058 Uiso 0.5 1 calc R U P A 1
N2' N 0.9099(5) 0.2796(4) 0.9929(4) 0.0260(13) Uiso 0.5 1 d . . P A 1
C7' C 1.0111(6) 0.2199(4) 0.9852(4) 0.0251(12) Uiso 0.5 1 d D . P A 1
H7C H 1.040749 0.178299 1.044419 0.030 Uiso 0.5 1 calc R U P A 1
H7D H 1.070977 0.262967 0.956428 0.030 Uiso 0.5 1 calc R U P A 1
C8' C 0.9994(5) 0.1549(4) 0.9369(4) 0.0214(11) Uiso 0.5 1 d D . P A 1
H8C H 1.068918 0.153313 0.904391 0.026 Uiso 0.5 1 calc R U P A 1
H8D H 0.986706 0.089244 0.978070 0.026 Uiso 0.5 1 calc R U P A 1
O2' O 0.89902(17) 0.19977(13) 0.87815(12) 0.0262(4) Uani 0.5 1 d . . P A 1
C9' C 0.9441(6) 0.3647(4) 1.0005(4) 0.0264(13) Uiso 0.5 1 d . . P A 1
H9C H 1.009058 0.390597 0.963121 0.032 Uiso 0.5 1 calc R U P A 1
H9D H 0.967228 0.349204 1.060841 0.032 Uiso 0.5 1 calc R U P A 1
C10' C 0.8380(7) 0.4366(5) 0.9716(5) 0.0301(16) Uiso 0.5 1 d . . P A 1
H10C H 0.769608 0.408013 1.002999 0.036 Uiso 0.5 1 calc R U P A 1
H10D H 0.850635 0.493702 0.980717 0.036 Uiso 0.5 1 calc R U P A 1
N3' N 0.8250(7) 0.4605(5) 0.8764(5) 0.029(2) Uiso 0.5 1 d D . P A 1
C11' C 0.7044(7) 0.5011(5) 0.8541(5) 0.0273(17) Uiso 0.5 1 d . . P A 1
H11C H 0.697012 0.567577 0.847109 0.033 Uiso 0.5 1 calc R U P A 1
H11D H 0.653807 0.463985 0.900490 0.033 Uiso 0.5 1 calc R U P A 1
C12' C 0.6705(5) 0.4970(4) 0.7693(4) 0.0211(10) Uiso 0.5 1 d . . P A 1
H12C H 0.587267 0.514054 0.757032 0.025 Uiso 0.5 1 calc R U P A 1
H30D H 0.711986 0.542603 0.721095 0.025 Uiso 0.5 1 calc R U P A 1
O3' O 0.6992(2) 0.40305(14) 0.77786(13) 0.0329(5) Uani 0.5 1 d . . P A 1
C13' C 0.9031(6) 0.5267(4) 0.8193(4) 0.0293(13) Uiso 0.5 1 d D . P A 1
H13C H 0.965683 0.534551 0.853724 0.035 Uiso 0.5 1 calc R U P A 1
H13D H 0.861156 0.589590 0.786228 0.035 Uiso 0.5 1 calc R U P A 1
C14' C 0.9528(13) 0.4864(12) 0.7572(10) 0.041(5) Uiso 0.5 1 d D . P A 1
C15' C 1.0286(7) 0.5406(6) 0.6881(6) 0.036(2) Uiso 0.5 1 d . . P A 1
H15' H 1.034390 0.605963 0.673359 0.043 Uiso 0.5 1 calc R U P A 1
C16' C 1.0900(7) 0.4980(6) 0.6455(6) 0.0362(19) Uiso 0.5 1 d . . P A 1
H16' H 1.135351 0.534559 0.598982 0.043 Uiso 0.5 1 calc R U P A 1
C17' C 1.0877(8) 0.4024(7) 0.6686(6) 0.035(3) Uiso 0.5 1 d . . P A 1
H17' H 1.134932 0.371162 0.641716 0.042 Uiso 0.5 1 calc R U P A 1
C18' C 1.0182(9) 0.3562(7) 0.7289(7) 0.030(3) Uiso 0.5 1 d . . P A 1
H18' H 1.016097 0.290294 0.744033 0.036 Uiso 0.5 1 calc R U P A 1
N4' N 0.9483(7) 0.3944(6) 0.7719(5) 0.032(2) Uiso 0.5 1 d . . P A 1
N1" N 0.7122(7) 0.2567(6) 0.9581(5) 0.031(2) Uiso 0.5 1 d . . P A 2
C1" C 0.6010(8) 0.2416(6) 0.9427(6) 0.036(2) Uiso 0.5 1 d . . P A 2
H1" H 0.569977 0.269503 0.885352 0.043 Uiso 0.5 1 calc R U P A 2
C2" C 0.5346(8) 0.1867(6) 1.0092(6) 0.0459(19) Uiso 0.5 1 d . . P A 2
H2" H 0.458017 0.177638 0.998342 0.055 Uiso 0.5 1 calc R U P A 2
C3" C 0.5826(8) 0.1454(6) 1.0920(5) 0.0457(17) Uiso 0.5 1 d . . P A 2
H3" H 0.539000 0.106394 1.138553 0.055 Uiso 0.5 1 calc R U P A 2
C4" C 0.6908(7) 0.1600(6) 1.1071(5) 0.0433(17) Uiso 0.5 1 d . . P A 2
H4" H 0.721844 0.132411 1.164485 0.052 Uiso 0.5 1 calc R U P A 2
C5" C 0.7573(7) 0.2146(5) 1.0400(4) 0.0286(15) Uiso 0.5 1 d . . P A 2
C6" C 0.8750(8) 0.2264(6) 1.0552(5) 0.0394(17) Uiso 0.5 1 d . . P A 2
H6E H 0.917070 0.162842 1.083588 0.047 Uiso 0.5 1 calc R U P A 2
H6F H 0.876627 0.256460 1.095763 0.047 Uiso 0.5 1 calc R U P A 2
N2" N 0.9367(6) 0.2848(4) 0.9760(4) 0.0289(13) Uiso 0.5 1 d . . P A 2
C7" C 1.0384(6) 0.2287(4) 0.9635(4) 0.0262(12) Uiso 0.5 1 d D . P A 2
H7E H 1.092729 0.202329 1.013823 0.031 Uiso 0.5 1 calc R U P A 2
H7F H 1.078965 0.264832 0.910267 0.031 Uiso 0.5 1 calc R U P A 2
C8" C 0.9667(5) 0.1502(4) 0.9557(4) 0.0238(12) Uiso 0.5 1 d D . P A 2
H8E H 1.018152 0.098658 0.952050 0.029 Uiso 0.5 1 calc R U P A 2
H8F H 0.917436 0.122552 1.005817 0.029 Uiso 0.5 1 calc R U P A 2
O2" O 0.89902(17) 0.19977(13) 0.87815(12) 0.0262(4) Uani 0.5 1 d . . P A 2
C9" C 0.9710(7) 0.3754(6) 0.9778(6) 0.0412(17) Uiso 0.5 1 d . . P A 2
H9E H 1.004576 0.361698 1.035263 0.049 Uiso 0.5 1 calc R U P A 2
H9F H 1.029213 0.403124 0.934224 0.049 Uiso 0.5 1 calc R U P A 2
C10" C 0.8665(7) 0.4441(6) 0.9587(5) 0.0356(19) Uiso 0.5 1 d . . P A 2
H10E H 0.889611 0.505890 0.953610 0.043 Uiso 0.5 1 calc R U P A 2
H10F H 0.814206 0.420074 1.007404 0.043 Uiso 0.5 1 calc R U P A 2
N3" N 0.8033(7) 0.4590(5) 0.8768(5) 0.031(2) Uiso 0.5 1 d D . P A 2
C11" C 0.6803(7) 0.4883(5) 0.8657(5) 0.0289(17) Uiso 0.5 1 d . . P A 2
H11E H 0.667365 0.554409 0.859384 0.035 Uiso 0.5 1 calc R U P A 2
H11F H 0.640526 0.446981 0.917402 0.035 Uiso 0.5 1 calc R U P A 2
C12" C 0.6323(7) 0.4821(5) 0.7886(5) 0.0368(14) Uiso 0.5 1 d . . P A 2
H12E H 0.638307 0.542490 0.736940 0.044 Uiso 0.5 1 calc R U P A 2
H12F H 0.550571 0.469687 0.796286 0.044 Uiso 0.5 1 calc R U P A 2
O3" O 0.6992(2) 0.40305(14) 0.77786(13) 0.0329(5) Uani 0.5 1 d . . P A 2
C13" C 0.8673(8) 0.5281(5) 0.8047(5) 0.0449(19) Uiso 0.5 1 d D . P A 2
H13E H 0.903609 0.569309 0.826424 0.054 Uiso 0.5 1 calc R U P A 2
H13F H 0.810908 0.569282 0.758541 0.054 Uiso 0.5 1 calc R U P A 2
C14" C 0.9598(11) 0.4867(10) 0.7643(9) 0.029(4) Uiso 0.5 1 d D . P A 2
C15" C 1.0241(6) 0.5449(5) 0.7066(5) 0.0303(18) Uiso 0.5 1 d . . P A 2
H15" H 1.021536 0.610085 0.695480 0.036 Uiso 0.5 1 calc R U P A 2
C16" C 1.0955(7) 0.5075(6) 0.6628(6) 0.0361(19) Uiso 0.5 1 d . . P A 2
H16" H 1.147068 0.545870 0.622651 0.043 Uiso 0.5 1 calc R U P A 2
C17" C 1.0914(8) 0.4128(7) 0.6782(6) 0.033(3) Uiso 0.5 1 d . . P A 2
H17" H 1.136779 0.386497 0.646313 0.040 Uiso 0.5 1 calc R U P A 2
C18" C 1.0176(8) 0.3557(7) 0.7428(6) 0.029(3) Uiso 0.5 1 d . . P A 2
H18" H 1.012836 0.290988 0.754253 0.034 Uiso 0.5 1 calc R U P A 2
N4" N 0.9561(6) 0.3943(5) 0.7863(5) 0.0233(18) Uiso 0.5 1 d . . P A 2
N1Q N 0.4545(18) 0.5532(17) 0.9550(14) 0.045(5) Uiso 0.15 1 d . . P U -1
O1Q O 0.431(2) 0.4738(13) 0.9668(14) 0.066(5) Uiso 0.15 1 d D U P U -1
O2Q O 0.4074(16) 0.6220(12) 0.9145(11) 0.049(4) Uiso 0.15 1 d D . P U -1
O3Q O 0.5391(18) 0.5481(16) 1.0066(14) 0.060(5) Uiso 0.15 1 d D U P U -1


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 O3 1.9595(19) . ?
Fe1 O2 1.960(2) . ?
Fe1 N1 2.112(2) . ?
Fe1 N4 2.117(2) . ?
Fe1 N3 2.215(2) . ?
Fe1 N2 2.216(2) . ?
Fe2 O3" 1.970(2) . ?
Fe2 O3' 1.970(2) . ?
Fe2 O2" 1.979(2) . ?
Fe2 O2' 1.979(2) . ?
Fe2 N1" 2.048(8) . ?
Fe2 N4" 2.104(7) . ?
Fe2 N4' 2.145(8) . ?
Fe2 N1' 2.176(8) . ?
Fe2 N2" 2.214(6) . ?
Fe2 N3" 2.225(8) . ?
Fe2 N3' 2.254(8) . ?
Fe2 N2' 2.276(6) . ?
Fe3 O1 1.819(6) . ?
Fe3 O1B 1.822(9) . ?
Fe3 O9' 1.925(17) . ?
Fe3 O2" 1.9818(18) . ?
Fe3 O2' 1.9818(18) . ?
Fe3 O3 1.9978(18) . ?
Fe3 O9 2.014(5) . ?
Fe3 O7 2.1592(19) . ?
Fe3 O6 2.162(2) . ?
Fe4 O1 1.821(6) . ?
Fe4 O1B 1.828(9) . ?
Fe4 O12' 1.955(8) . ?
Fe4 O3" 1.973(2) . ?
Fe4 O3' 1.973(2) . ?
Fe4 O2 1.9949(19) . ?
Fe4 O312 2.008(8) . ?
Fe4 O300 2.134(5) . ?
Fe4 O302 2.171(7) . ?
Fe4 O320 2.171(7) . ?
Fe4 O13 2.186(3) . ?
Fe4 O12 2.206(4) . ?
N10 O11 1.209(5) . ?
N10 O10 1.225(6) . ?
N10 O9 1.327(7) . ?
N10' O10' 1.13(2) . ?
N10' O9' 1.19(2) . ?
N10' O11' 1.213(17) . ?
N11 O14 1.206(6) . ?
N11 O13 1.282(7) . ?
N11 O12 1.292(6) . ?
N11' O14' 1.195(15) . ?
N11' O12' 1.260(15) . ?
N11' O13' 1.264(15) . ?
N12 O302 1.218(10) . ?
N12 O300 1.265(11) . ?
N12 O301 1.287(10) . ?
N12' O312 1.147(9) . ?
N12' O310 1.215(10) . ?
N12' O311 1.228(9) . ?
N12" O322 1.202(14) . ?
N12" O320 1.208(13) . ?
N12" O321 1.214(14) . ?
N20 O20 1.222(5) . ?
N20 O18 1.246(6) . ?
N20 O19 1.259(8) . ?
N20B O20B 1.182(16) . ?
N20B O18B 1.206(16) . ?
N20B O19B 1.258(18) . ?
C1X O1X 1.423(9) . ?
O1Y C1Y 1.467(9) . ?
O1D C1D 1.453(10) . ?
O1E C1E 1.444(10) . ?
O1F C1F 1.419(9) . ?
O1G C1G 1.450(10) . ?
O1H C1H 1.48(4) . ?
O1I C1I 1.437(10) . ?
O1J C1J 1.442(10) . ?
O1K C1K 1.454(10) . ?
O1L C1L 1.450(10) . ?
O1M C1M 1.459(9) . ?
O1N C1N 1.452(10) . ?
O1O C1O 1.456(10) . ?
N24 O401 1.229(10) . ?
N24 O402 1.254(12) . ?
N24 O403 1.283(11) . ?
N23 O102 1.230(9) . ?
N23 O101 1.263(10) . ?
N23 O103 1.302(10) . ?
N22 O203 1.183(12) . ?
N22 O202 1.194(11) . ?
N22 O201 1.209(11) . ?
N1 C5 1.344(4) . ?
N1 C1 1.352(4) . ?
C1 C2 1.377(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.499(4) . ?
C6 N2 1.490(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N2 C7 1.479(4) . ?
N2 C9 1.480(4) . ?
C7 C8 1.521(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.433(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.518(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N3 1.487(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N3 C13 1.483(4) . ?
N3 C11 1.483(4) . ?
C11 C12 1.521(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O3 1.429(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.497(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N4 1.341(4) . ?
C14 C15 1.384(4) . ?
C15 C16 1.373(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(4) . ?
C17 H17 0.9500 . ?
C18 N4 1.351(4) . ?
C18 H18 0.9500 . ?
N9 O8 1.203(3) . ?
N9 O6 1.279(3) . ?
N9 O7 1.288(3) . ?
N1' C1' 1.335(11) . ?
N1' C5' 1.336(10) . ?
C1' C2' 1.388(11) . ?
C1' H1' 0.9500 . ?
C2' C3' 1.410(10) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.371(10) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.380(9) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.492(10) . ?
C6' N2' 1.481(10) . ?
C6' H6C 0.9900 . ?
C6' H6D 0.9900 . ?
N2' C9' 1.474(8) . ?
N2' C7' 1.490(8) . ?
C7' C8' 1.570(6) . ?
C7' H7C 0.9900 . ?
C7' H7D 0.9900 . ?
C8' O2' 1.473(6) . ?
C8' H8C 0.9900 . ?
C8' H8D 0.9900 . ?
C9' C10' 1.537(9) . ?
C9' H9C 0.9900 . ?
C9' H9D 0.9900 . ?
C10' N3' 1.516(10) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
N3' C13' 1.467(7) . ?
N3' C11' 1.483(11) . ?
C11' C12' 1.536(9) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' O3' 1.423(5) . ?
C12' H12C 0.9900 . ?
C12' H30D 0.9900 . ?
C13' C14' 1.540(8) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14' N4' 1.354(18) . ?
C14' C15' 1.473(18) . ?
C15' C16' 1.350(12) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.374(13) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.307(14) . ?
C17' H17' 0.9500 . ?
C18' N4' 1.365(13) . ?
C18' H18' 0.9500 . ?
N1" C5" 1.361(10) . ?
N1" C1" 1.388(11) . ?
C1" C2" 1.382(12) . ?
C1" H1" 0.9500 . ?
C2" C3" 1.385(13) . ?
C2" H2" 0.9500 . ?
C3" C4" 1.352(12) . ?
C3" H3" 0.9500 . ?
C4" C5" 1.388(10) . ?
C4" H4" 0.9500 . ?
C5" C6" 1.444(11) . ?
C6" N2" 1.499(10) . ?
C6" H6E 0.9900 . ?
C6" H6F 0.9900 . ?
N2" C7" 1.493(9) . ?
N2" C9" 1.512(10) . ?
C7" C8" 1.590(6) . ?
C7" H7E 0.9900 . ?
C7" H7F 0.9900 . ?
C8" O2" 1.425(6) . ?
C8" H8E 0.9900 . ?
C8" H8F 0.9900 . ?
C9" C10" 1.502(11) . ?
C9" H9E 0.9900 . ?
C9" H9F 0.9900 . ?
C10" N3" 1.509(11) . ?
C10" H10E 0.9900 . ?
C10" H10F 0.9900 . ?
N3" C11" 1.466(11) . ?
N3" C13" 1.499(8) . ?
C11" C12" 1.481(10) . ?
C11" H11E 0.9900 . ?
C11" H11F 0.9900 . ?
C12" O3" 1.486(7) . ?
C12" H12E 0.9900 . ?
C12" H12F 0.9900 . ?
C13" C14" 1.529(8) . ?
C13" H13E 0.9900 . ?
C13" H13F 0.9900 . ?
C14" C15" 1.309(16) . ?
C14" N4" 1.331(15) . ?
C15" C16" 1.376(11) . ?
C15" H15" 0.9500 . ?
C16" C17" 1.393(13) . ?
C16" H16" 0.9500 . ?
C17" C18" 1.431(14) . ?
C17" H17" 0.9500 . ?
C18" N4" 1.321(12) . ?
C18" H18" 0.9500 . ?
N1Q O2Q 1.10(3) . ?
N1Q O1Q 1.22(3) . ?
N1Q O3Q 1.30(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Fe1 O2 125.88(8) . . ?
O3 Fe1 N1 91.02(9) . . ?
O2 Fe1 N1 92.97(10) . . ?
O3 Fe1 N4 91.86(9) . . ?
O2 Fe1 N4 90.72(9) . . ?
N1 Fe1 N4 172.76(10) . . ?
O3 Fe1 N3 78.58(8) . . ?
O2 Fe1 N3 153.97(9) . . ?
N1 Fe1 N3 95.52(10) . . ?
N4 Fe1 N3 78.55(9) . . ?
O3 Fe1 N2 153.64(9) . . ?
O2 Fe1 N2 79.23(8) . . ?
N1 Fe1 N2 78.56(10) . . ?
N4 Fe1 N2 96.04(9) . . ?
N3 Fe1 N2 78.43(9) . . ?
O3" Fe2 O2" 129.31(8) . . ?
O3' Fe2 O2' 129.31(8) . . ?
O3" Fe2 N1" 94.8(2) . . ?
O2" Fe2 N1" 90.3(2) . . ?
O3" Fe2 N4" 94.9(2) . . ?
O2" Fe2 N4" 90.5(2) . . ?
N1" Fe2 N4" 166.7(3) . . ?
O3' Fe2 N4' 90.1(2) . . ?
O2' Fe2 N4' 89.7(2) . . ?
O3' Fe2 N1' 88.3(2) . . ?
O2' Fe2 N1' 94.6(2) . . ?
N4' Fe2 N1' 175.5(3) . . ?
O3" Fe2 N2" 154.05(17) . . ?
O2" Fe2 N2" 76.40(16) . . ?
N1" Fe2 N2" 79.9(3) . . ?
N4" Fe2 N2" 87.4(3) . . ?
O3" Fe2 N3" 75.0(2) . . ?
O2" Fe2 N3" 154.8(2) . . ?
N1" Fe2 N3" 94.5(3) . . ?
N4" Fe2 N3" 79.4(3) . . ?
N2" Fe2 N3" 80.1(3) . . ?
O3' Fe2 N3' 79.5(2) . . ?
O2' Fe2 N3' 149.1(2) . . ?
N4' Fe2 N3' 78.0(3) . . ?
N1' Fe2 N3' 97.6(3) . . ?
O3' Fe2 N2' 148.12(16) . . ?
O2' Fe2 N2' 80.02(15) . . ?
N4' Fe2 N2' 103.9(3) . . ?
N1' Fe2 N2' 75.5(3) . . ?
N3' Fe2 N2' 75.8(2) . . ?
O1B Fe3 O9' 109.3(6) . . ?
O1B Fe3 O2" 96.7(2) . . ?
O9' Fe3 O2" 102.6(4) . . ?
O1 Fe3 O2' 81.05(14) . . ?
O1 Fe3 O3 94.59(14) . . ?
O1B Fe3 O3 78.7(2) . . ?
O9' Fe3 O3 82.5(4) . . ?
O2" Fe3 O3 174.15(8) . . ?
O2' Fe3 O3 174.15(8) . . ?
O1 Fe3 O9 103.9(3) . . ?
O2' Fe3 O9 93.01(17) . . ?
O3 Fe3 O9 91.82(17) . . ?
O1 Fe3 O7 163.6(2) . . ?
O1B Fe3 O7 159.0(3) . . ?
O9' Fe3 O7 86.3(5) . . ?
O2" Fe3 O7 93.23(8) . . ?
O2' Fe3 O7 93.23(8) . . ?
O3 Fe3 O7 89.92(8) . . ?
O9 Fe3 O7 91.67(17) . . ?
O1 Fe3 O6 104.4(2) . . ?
O1B Fe3 O6 101.9(3) . . ?
O9' Fe3 O6 145.1(4) . . ?
O2" Fe3 O6 88.59(8) . . ?
O2' Fe3 O6 88.59(8) . . ?
O3 Fe3 O6 88.73(8) . . ?
O9 Fe3 O6 151.51(17) . . ?
O7 Fe3 O6 59.84(7) . . ?
O1B Fe4 O12' 106.8(4) . . ?
O1B Fe4 O3" 96.2(2) . . ?
O12' Fe4 O3" 98.8(2) . . ?
O1 Fe4 O3' 80.65(15) . . ?
O1 Fe4 O2 94.51(15) . . ?
O1B Fe4 O2 79.0(2) . . ?
O12' Fe4 O2 81.8(2) . . ?
O3" Fe4 O2 175.10(8) . . ?
O3' Fe4 O2 175.10(8) . . ?
O1 Fe4 O312 111.8(3) . . ?
O3' Fe4 O312 88.7(2) . . ?
O2 Fe4 O312 93.8(2) . . ?
O1B Fe4 O300 154.1(3) . . ?
O12' Fe4 O300 95.9(3) . . ?
O3" Fe4 O300 92.30(16) . . ?
O2 Fe4 O300 92.49(15) . . ?
O1B Fe4 O302 96.2(3) . . ?
O12' Fe4 O302 153.2(3) . . ?
O3" Fe4 O302 92.1(2) . . ?
O2 Fe4 O302 89.4(2) . . ?
O300 Fe4 O302 59.0(2) . . ?
O2 Fe4 O320 89.4(2) . . ?
O1 Fe4 O13 156.5(2) . . ?
O3' Fe4 O13 91.68(10) . . ?
O2 Fe4 O13 92.51(10) . . ?
O312 Fe4 O13 90.1(2) . . ?
O1 Fe4 O12 99.1(2) . . ?
O3' Fe4 O12 90.89(13) . . ?
O2 Fe4 O12 89.13(13) . . ?
O312 Fe4 O12 148.7(2) . . ?
O13 Fe4 O12 58.62(13) . . ?
Fe3 O1 Fe4 165.0(3) . . ?
Fe3 O1B Fe4 162.8(4) . . ?
O11 N10 O10 121.8(5) . . ?
O11 N10 O9 112.1(4) . . ?
O10 N10 O9 125.8(5) . . ?
N10 O9 Fe3 120.4(4) . . ?
O10' N10' O9' 108.9(18) . . ?
O10' N10' O11' 125.6(17) . . ?
O9' N10' O11' 121.8(15) . . ?
N10' O9' Fe3 162.7(14) . . ?
O14 N11 O13 123.1(5) . . ?
O14 N11 O12 123.6(6) . . ?
O13 N11 O12 113.3(5) . . ?
N11 O12 Fe4 93.4(4) . . ?
N11 O13 Fe4 94.6(3) . . ?
O14' N11' O12' 117.8(12) . . ?
O14' N11' O13' 120.9(12) . . ?
O12' N11' O13' 120.0(11) . . ?
N11' O12' Fe4 127.7(8) . . ?
O302 N12 O300 117.4(10) . . ?
O302 N12 O301 123.6(10) . . ?
O300 N12 O301 118.9(10) . . ?
N12 O300 Fe4 92.0(6) . . ?
N12 O302 Fe4 91.6(6) . . ?
O312 N12' O310 124.0(10) . . ?
O312 N12' O311 120.5(9) . . ?
O310 N12' O311 115.4(9) . . ?
N12' O312 Fe4 126.7(6) . . ?
O322 N12" O320 127(2) . . ?
O322 N12" O321 122(2) . . ?
O320 N12" O321 110.6(18) . . ?
N12" O320 Fe4 122.8(10) . . ?
O20 N20 O18 119.9(5) . . ?
O20 N20 O19 118.6(5) . . ?
O18 N20 O19 116.5(5) . . ?
O20B N20B O18B 136(2) . . ?
O20B N20B O19B 120(2) . . ?
O18B N20B O19B 105(2) . . ?
O401 N24 O402 111.4(10) . . ?
O401 N24 O403 123.5(10) . . ?
O402 N24 O403 125.0(10) . . ?
O102 N23 O101 122.6(8) . . ?
O102 N23 O103 115.7(7) . . ?
O101 N23 O103 112.5(7) . . ?
O203 N22 O202 120.8(9) . . ?
O203 N22 O201 118.3(9) . . ?
O202 N22 O201 119.7(9) . . ?
C5 N1 C1 118.8(3) . . ?
C5 N1 Fe1 117.1(2) . . ?
C1 N1 Fe1 123.3(2) . . ?
N1 C1 C2 122.6(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.3(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.2(3) . . ?
N1 C5 C6 118.2(3) . . ?
C4 C5 C6 120.5(3) . . ?
N2 C6 C5 113.7(2) . . ?
N2 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 N2 C9 112.2(2) . . ?
C7 N2 C6 111.3(3) . . ?
C9 N2 C6 110.5(3) . . ?
C7 N2 Fe1 102.75(17) . . ?
C9 N2 Fe1 108.66(17) . . ?
C6 N2 Fe1 111.18(18) . . ?
N2 C7 C8 108.4(3) . . ?
N2 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
N2 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
O2 C8 C7 108.5(2) . . ?
O2 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O2 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C8 O2 Fe1 119.02(17) . . ?
C8 O2 Fe4 122.07(17) . . ?
Fe1 O2 Fe4 116.83(10) . . ?
N2 C9 C10 108.0(2) . . ?
N2 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
N2 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
N3 C10 C9 107.7(2) . . ?
N3 C10 H10A 110.2 . . ?
C9 C10 H10A 110.2 . . ?
N3 C10 H10B 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C13 N3 C11 111.2(2) . . ?
C13 N3 C10 110.8(3) . . ?
C11 N3 C10 112.1(2) . . ?
C13 N3 Fe1 110.87(17) . . ?
C11 N3 Fe1 102.50(18) . . ?
C10 N3 Fe1 109.09(17) . . ?
N3 C11 C12 107.8(3) . . ?
N3 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
N3 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
O3 C12 C11 108.9(2) . . ?
O3 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
O3 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C12 O3 Fe1 119.36(17) . . ?
C12 O3 Fe3 122.57(17) . . ?
Fe1 O3 Fe3 117.55(9) . . ?
N3 C13 C14 113.9(2) . . ?
N3 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N3 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N4 C14 C15 121.2(3) . . ?
N4 C14 C13 118.3(3) . . ?
C15 C14 C13 120.4(3) . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
N4 C18 C17 121.8(3) . . ?
N4 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C14 N4 C18 119.1(3) . . ?
C14 N4 Fe1 116.24(19) . . ?
C18 N4 Fe1 123.53(19) . . ?
O8 N9 O6 122.7(3) . . ?
O8 N9 O7 123.1(2) . . ?
O6 N9 O7 114.2(2) . . ?
N9 O6 Fe3 93.03(15) . . ?
N9 O7 Fe3 92.88(14) . . ?
C1' N1' C5' 120.6(8) . . ?
C1' N1' Fe2 120.2(6) . . ?
C5' N1' Fe2 117.7(6) . . ?
N1' C1' C2' 120.0(8) . . ?
N1' C1' H1' 120.0 . . ?
C2' C1' H1' 120.0 . . ?
C1' C2' C3' 119.1(7) . . ?
C1' C2' H2' 120.5 . . ?
C3' C2' H2' 120.5 . . ?
C4' C3' C2' 119.7(6) . . ?
C4' C3' H3' 120.1 . . ?
C2' C3' H3' 120.1 . . ?
C3' C4' C5' 117.7(6) . . ?
C3' C4' H4' 121.2 . . ?
C5' C4' H4' 121.2 . . ?
N1' C5' C4' 122.8(7) . . ?
N1' C5' C6' 117.1(6) . . ?
C4' C5' C6' 119.9(6) . . ?
N2' C6' C5' 113.9(6) . . ?
N2' C6' H6C 108.8 . . ?
C5' C6' H6C 108.8 . . ?
N2' C6' H6D 108.8 . . ?
C5' C6' H6D 108.8 . . ?
H6C C6' H6D 107.7 . . ?
C9' N2' C6' 110.9(6) . . ?
C9' N2' C7' 111.6(5) . . ?
C6' N2' C7' 112.4(5) . . ?
C9' N2' Fe2 109.3(4) . . ?
C6' N2' Fe2 112.2(4) . . ?
C7' N2' Fe2 100.1(4) . . ?
N2' C7' C8' 120.5(5) . . ?
N2' C7' H7C 107.2 . . ?
C8' C7' H7C 107.2 . . ?
N2' C7' H7D 107.2 . . ?
C8' C7' H7D 107.2 . . ?
H7C C7' H7D 106.8 . . ?
O2' C8' C7' 104.0(4) . . ?
O2' C8' H8C 110.9 . . ?
C7' C8' H8C 110.9 . . ?
O2' C8' H8D 110.9 . . ?
C7' C8' H8D 110.9 . . ?
H8C C8' H8D 109.0 . . ?
C8' O2' Fe2 122.6(2) . . ?
C8' O2' Fe3 123.7(2) . . ?
Fe2 O2' Fe3 113.35(9) . . ?
N2' C9' C10' 105.7(5) . . ?
N2' C9' H9C 110.6 . . ?
C10' C9' H9C 110.6 . . ?
N2' C9' H9D 110.6 . . ?
C10' C9' H9D 110.6 . . ?
H9C C9' H9D 108.7 . . ?
N3' C10' C9' 102.9(6) . . ?
N3' C10' H10C 111.2 . . ?
C9' C10' H10C 111.2 . . ?
N3' C10' H10D 111.2 . . ?
C9' C10' H10D 111.2 . . ?
H10C C10' H10D 109.1 . . ?
C13' N3' C11' 110.4(6) . . ?
C13' N3' C10' 116.3(7) . . ?
C11' N3' C10' 103.8(6) . . ?
C13' N3' Fe2 114.7(5) . . ?
C11' N3' Fe2 101.8(5) . . ?
C10' N3' Fe2 108.4(5) . . ?
N3' C11' C12' 107.7(6) . . ?
N3' C11' H11C 110.2 . . ?
C12' C11' H11C 110.2 . . ?
N3' C11' H11D 110.2 . . ?
C12' C11' H11D 110.2 . . ?
H11C C11' H11D 108.5 . . ?
O3' C12' C11' 108.4(4) . . ?
O3' C12' H12C 110.0 . . ?
C11' C12' H12C 110.0 . . ?
O3' C12' H30D 110.0 . . ?
C11' C12' H30D 110.0 . . ?
H12C C12' H30D 108.4 . . ?
C12' O3' Fe2 118.5(2) . . ?
C12' O3' Fe4 122.7(2) . . ?
Fe2 O3' Fe4 114.76(10) . . ?
N3' C13' C14' 108.5(8) . . ?
N3' C13' H13C 110.0 . . ?
C14' C13' H13C 110.0 . . ?
N3' C13' H13D 110.0 . . ?
C14' C13' H13D 110.0 . . ?
H13C C13' H13D 108.4 . . ?
N4' C14' C15' 115.3(8) . . ?
N4' C14' C13' 122.4(12) . . ?
C15' C14' C13' 121.1(12) . . ?
C16' C15' C14' 120.5(9) . . ?
C16' C15' H15' 119.7 . . ?
C14' C15' H15' 119.7 . . ?
C15' C16' C17' 120.8(8) . . ?
C15' C16' H16' 119.6 . . ?
C17' C16' H16' 119.6 . . ?
C18' C17' C16' 117.6(9) . . ?
C18' C17' H17' 121.2 . . ?
C16' C17' H17' 121.2 . . ?
C17' C18' N4' 125.5(10) . . ?
C17' C18' H18' 117.2 . . ?
N4' C18' H18' 117.2 . . ?
C14' N4' C18' 119.9(9) . . ?
C14' N4' Fe2 113.8(7) . . ?
C18' N4' Fe2 126.3(7) . . ?
C5" N1" C1" 119.2(8) . . ?
C5" N1" Fe2 117.0(6) . . ?
C1" N1" Fe2 123.3(6) . . ?
C2" C1" N1" 121.3(9) . . ?
C2" C1" H1" 119.3 . . ?
N1" C1" H1" 119.3 . . ?
C1" C2" C3" 118.2(9) . . ?
C1" C2" H2" 120.9 . . ?
C3" C2" H2" 120.9 . . ?
C4" C3" C2" 120.6(8) . . ?
C4" C3" H3" 119.7 . . ?
C2" C3" H3" 119.7 . . ?
C3" C4" C5" 120.9(8) . . ?
C3" C4" H4" 119.6 . . ?
C5" C4" H4" 119.6 . . ?
N1" C5" C4" 119.8(8) . . ?
N1" C5" C6" 119.1(7) . . ?
C4" C5" C6" 121.1(7) . . ?
C5" C6" N2" 114.9(6) . . ?
C5" C6" H6E 108.5 . . ?
N2" C6" H6E 108.5 . . ?
C5" C6" H6F 108.5 . . ?
N2" C6" H6F 108.5 . . ?
H6E C6" H6F 107.5 . . ?
C7" N2" C6" 111.1(6) . . ?
C7" N2" C9" 110.8(6) . . ?
C6" N2" C9" 111.9(6) . . ?
C7" N2" Fe2 105.9(4) . . ?
C6" N2" Fe2 108.8(4) . . ?
C9" N2" Fe2 108.1(4) . . ?
N2" C7" C8" 95.0(5) . . ?
N2" C7" H7E 112.7 . . ?
C8" C7" H7E 112.7 . . ?
N2" C7" H7F 112.7 . . ?
C8" C7" H7F 112.7 . . ?
H7E C7" H7F 110.2 . . ?
O2" C8" C7" 104.6(4) . . ?
O2" C8" H8E 110.8 . . ?
C7" C8" H8E 110.8 . . ?
O2" C8" H8F 110.8 . . ?
C7" C8" H8F 110.8 . . ?
H8E C8" H8F 108.9 . . ?
C8" O2" Fe2 116.0(3) . . ?
C8" O2" Fe3 124.1(2) . . ?
Fe2 O2" Fe3 113.35(9) . . ?
C10" C9" N2" 108.7(7) . . ?
C10" C9" H9E 110.0 . . ?
N2" C9" H9E 110.0 . . ?
C10" C9" H9F 110.0 . . ?
N2" C9" H9F 110.0 . . ?
H9E C9" H9F 108.3 . . ?
C9" C10" N3" 112.5(7) . . ?
C9" C10" H10E 109.1 . . ?
N3" C10" H10E 109.1 . . ?
C9" C10" H10F 109.1 . . ?
N3" C10" H10F 109.1 . . ?
H10E C10" H10F 107.8 . . ?
C11" N3" C13" 110.5(7) . . ?
C11" N3" C10" 119.9(7) . . ?
C13" N3" C10" 105.9(7) . . ?
C11" N3" Fe2 105.2(5) . . ?
C13" N3" Fe2 106.1(5) . . ?
C10" N3" Fe2 108.6(5) . . ?
N3" C11" C12" 110.7(7) . . ?
N3" C11" H11E 109.5 . . ?
C12" C11" H11E 109.5 . . ?
N3" C11" H11F 109.5 . . ?
C12" C11" H11F 109.5 . . ?
H11E C11" H11F 108.1 . . ?
C11" C12" O3" 107.6(5) . . ?
C11" C12" H12E 110.2 . . ?
O3" C12" H12E 110.2 . . ?
C11" C12" H12F 110.2 . . ?
O3" C12" H12F 110.2 . . ?
H12E C12" H12F 108.5 . . ?
C12" O3" Fe2 121.2(3) . . ?
C12" O3" Fe4 124.0(3) . . ?
Fe2 O3" Fe4 114.76(10) . . ?
N3" C13" C14" 117.0(8) . . ?
N3" C13" H13E 108.1 . . ?
C14" C13" H13E 108.1 . . ?
N3" C13" H13F 108.1 . . ?
C14" C13" H13F 108.1 . . ?
H13E C13" H13F 107.3 . . ?
C15" C14" N4" 127.3(8) . . ?
C15" C14" C13" 118.4(10) . . ?
N4" C14" C13" 113.9(10) . . ?
C14" C15" C16" 117.0(8) . . ?
C14" C15" H15" 121.5 . . ?
C16" C15" H15" 121.5 . . ?
C15" C16" C17" 119.2(8) . . ?
C15" C16" H16" 120.4 . . ?
C17" C16" H16" 120.4 . . ?
C16" C17" C18" 118.8(9) . . ?
C16" C17" H17" 120.6 . . ?
C18" C17" H17" 120.6 . . ?
N4" C18" C17" 119.0(9) . . ?
N4" C18" H18" 120.5 . . ?
C17" C18" H18" 120.5 . . ?
C18" N4" C14" 118.4(8) . . ?
C18" N4" Fe2 120.3(6) . . ?
C14" N4" Fe2 119.0(6) . . ?
O2Q N1Q O1Q 128(2) . . ?
O2Q N1Q O3Q 121(2) . . ?
O1Q N1Q O3Q 111(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2' Fe3 O1 Fe4 175.3(16) . . . . ?
O3 Fe3 O1 Fe4 -0.7(16) . . . . ?
O9 Fe3 O1 Fe4 -93.8(16) . . . . ?
O7 Fe3 O1 Fe4 104.8(15) . . . . ?
O6 Fe3 O1 Fe4 89.1(16) . . . . ?
O3' Fe4 O1 Fe3 161.2(16) . . . . ?
O2 Fe4 O1 Fe3 -19.6(16) . . . . ?
O312 Fe4 O1 Fe3 76.4(16) . . . . ?
O13 Fe4 O1 Fe3 -126.5(14) . . . . ?
O12 Fe4 O1 Fe3 -109.4(16) . . . . ?
O9' Fe3 O1B Fe4 89(2) . . . . ?
O2" Fe3 O1B Fe4 -17(2) . . . . ?
O3 Fe3 O1B Fe4 167(2) . . . . ?
O7 Fe3 O1B Fe4 -134.5(16) . . . . ?
O6 Fe3 O1B Fe4 -107(2) . . . . ?
O12' Fe4 O1B Fe3 95(2) . . . . ?
O3" Fe4 O1B Fe3 -7(2) . . . . ?
O2 Fe4 O1B Fe3 172(2) . . . . ?
O300 Fe4 O1B Fe3 -115.2(18) . . . . ?
O302 Fe4 O1B Fe3 -99(2) . . . . ?
O11 N10 O9 Fe3 87.5(5) . . . . ?
O10 N10 O9 Fe3 -98.1(5) . . . . ?
O10' N10' O9' Fe3 -6(5) . . . . ?
O11' N10' O9' Fe3 -165(3) . . . . ?
O14 N11 O12 Fe4 -175.2(5) . . . . ?
O13 N11 O12 Fe4 1.8(5) . . . . ?
O14 N11 O13 Fe4 175.2(5) . . . . ?
O12 N11 O13 Fe4 -1.8(5) . . . . ?
O14' N11' O12' Fe4 -171.6(9) . . . . ?
O13' N11' O12' Fe4 21.4(15) . . . . ?
O302 N12 O300 Fe4 0.7(14) . . . . ?
O301 N12 O300 Fe4 -174.5(13) . . . . ?
O300 N12 O302 Fe4 -0.7(13) . . . . ?
O301 N12 O302 Fe4 174.2(15) . . . . ?
O310 N12' O312 Fe4 -96.2(11) . . . . ?
O311 N12' O312 Fe4 88.1(10) . . . . ?
O322 N12" O320 Fe4 16(3) . . . . ?
O321 N12" O320 Fe4 -153.9(15) . . . . ?
C5 N1 C1 C2 0.3(5) . . . . ?
Fe1 N1 C1 C2 169.8(3) . . . . ?
N1 C1 C2 C3 -0.2(5) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C1 N1 C5 C4 -0.1(4) . . . . ?
Fe1 N1 C5 C4 -170.3(2) . . . . ?
C1 N1 C5 C6 -177.9(3) . . . . ?
Fe1 N1 C5 C6 11.9(4) . . . . ?
C3 C4 C5 N1 -0.2(5) . . . . ?
C3 C4 C5 C6 177.6(3) . . . . ?
N1 C5 C6 N2 -5.2(4) . . . . ?
C4 C5 C6 N2 176.9(3) . . . . ?
C5 C6 N2 C7 -117.3(3) . . . . ?
C5 C6 N2 C9 117.3(3) . . . . ?
C5 C6 N2 Fe1 -3.4(3) . . . . ?
C9 N2 C7 C8 -165.2(3) . . . . ?
C6 N2 C7 C8 70.4(3) . . . . ?
Fe1 N2 C7 C8 -48.7(3) . . . . ?
N2 C7 C8 O2 46.0(4) . . . . ?
C7 C8 O2 Fe1 -18.3(4) . . . . ?
C7 C8 O2 Fe4 178.6(2) . . . . ?
C7 N2 C9 C10 158.1(2) . . . . ?
C6 N2 C9 C10 -77.1(3) . . . . ?
Fe1 N2 C9 C10 45.2(3) . . . . ?
N2 C9 C10 N3 -59.5(3) . . . . ?
C9 C10 N3 C13 -79.3(3) . . . . ?
C9 C10 N3 C11 155.9(3) . . . . ?
C9 C10 N3 Fe1 43.1(3) . . . . ?
C13 N3 C11 C12 68.7(3) . . . . ?
C10 N3 C11 C12 -166.7(3) . . . . ?
Fe1 N3 C11 C12 -49.8(3) . . . . ?
N3 C11 C12 O3 44.4(4) . . . . ?
C11 C12 O3 Fe1 -14.3(4) . . . . ?
C11 C12 O3 Fe3 174.2(2) . . . . ?
C11 N3 C13 C14 -117.7(3) . . . . ?
C10 N3 C13 C14 117.0(3) . . . . ?
Fe1 N3 C13 C14 -4.3(3) . . . . ?
N3 C13 C14 N4 -7.0(4) . . . . ?
N3 C13 C14 C15 176.0(3) . . . . ?
N4 C14 C15 C16 -2.5(5) . . . . ?
C13 C14 C15 C16 174.5(3) . . . . ?
C14 C15 C16 C17 1.9(5) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 N4 -1.5(5) . . . . ?
C15 C14 N4 C18 1.0(4) . . . . ?
C13 C14 N4 C18 -176.0(3) . . . . ?
C15 C14 N4 Fe1 -167.5(2) . . . . ?
C13 C14 N4 Fe1 15.5(3) . . . . ?
C17 C18 N4 C14 0.9(4) . . . . ?
C17 C18 N4 Fe1 168.6(2) . . . . ?
O8 N9 O6 Fe3 177.2(2) . . . . ?
O7 N9 O6 Fe3 -2.5(2) . . . . ?
O8 N9 O7 Fe3 -177.2(3) . . . . ?
O6 N9 O7 Fe3 2.5(2) . . . . ?
C5' N1' C1' C2' -4.6(12) . . . . ?
Fe2 N1' C1' C2' 161.3(6) . . . . ?
N1' C1' C2' C3' 2.1(11) . . . . ?
C1' C2' C3' C4' 1.1(10) . . . . ?
C2' C3' C4' C5' -1.6(9) . . . . ?
C1' N1' C5' C4' 4.2(11) . . . . ?
Fe2 N1' C5' C4' -162.2(5) . . . . ?
C1' N1' C5' C6' -171.2(7) . . . . ?
Fe2 N1' C5' C6' 22.5(8) . . . . ?
C3' C4' C5' N1' -0.9(10) . . . . ?
C3' C4' C5' C6' 174.3(6) . . . . ?
N1' C5' C6' N2' -15.2(9) . . . . ?
C4' C5' C6' N2' 169.3(6) . . . . ?
C5' C6' N2' C9' 123.8(6) . . . . ?
C5' C6' N2' C7' -110.5(6) . . . . ?
C5' C6' N2' Fe2 1.4(7) . . . . ?
C9' N2' C7' C8' -152.6(6) . . . . ?
C6' N2' C7' C8' 82.1(7) . . . . ?
Fe2 N2' C7' C8' -37.1(6) . . . . ?
N2' C7' C8' O2' 23.8(7) . . . . ?
C7' C8' O2' Fe2 7.3(6) . . . . ?
C7' C8' O2' Fe3 -165.8(3) . . . . ?
C6' N2' C9' C10' -76.1(7) . . . . ?
C7' N2' C9' C10' 157.8(6) . . . . ?
Fe2 N2' C9' C10' 48.0(6) . . . . ?
N2' C9' C10' N3' -67.1(7) . . . . ?
C9' C10' N3' C13' -77.9(8) . . . . ?
C9' C10' N3' C11' 160.7(6) . . . . ?
C9' C10' N3' Fe2 53.1(6) . . . . ?
C13' N3' C11' C12' 73.2(7) . . . . ?
C10' N3' C11' C12' -161.5(6) . . . . ?
Fe2 N3' C11' C12' -49.0(6) . . . . ?
N3' C11' C12' O3' 50.8(7) . . . . ?
C11' C12' O3' Fe2 -24.8(6) . . . . ?
C11' C12' O3' Fe4 178.9(4) . . . . ?
C11' N3' C13' C14' -108.4(9) . . . . ?
C10' N3' C13' C14' 133.7(9) . . . . ?
Fe2 N3' C13' C14' 5.8(10) . . . . ?
N3' C13' C14' N4' -16.8(16) . . . . ?
N3' C13' C14' C15' 176.0(11) . . . . ?
N4' C14' C15' C16' -1.6(17) . . . . ?
C13' C14' C15' C16' 166.5(10) . . . . ?
C14' C15' C16' C17' -3.4(15) . . . . ?
C15' C16' C17' C18' 4.6(14) . . . . ?
C16' C17' C18' N4' -0.9(16) . . . . ?
C15' C14' N4' C18' 5.2(17) . . . . ?
C13' C14' N4' C18' -162.7(11) . . . . ?
C15' C14' N4' Fe2 -172.8(8) . . . . ?
C13' C14' N4' Fe2 19.3(16) . . . . ?
C17' C18' N4' C14' -4.2(17) . . . . ?
C17' C18' N4' Fe2 173.4(8) . . . . ?
C5" N1" C1" C2" 1.6(12) . . . . ?
Fe2 N1" C1" C2" 172.6(6) . . . . ?
N1" C1" C2" C3" -1.2(13) . . . . ?
C1" C2" C3" C4" 1.2(12) . . . . ?
C2" C3" C4" C5" -1.6(12) . . . . ?
C1" N1" C5" C4" -1.9(11) . . . . ?
Fe2 N1" C5" C4" -173.5(6) . . . . ?
C1" N1" C5" C6" 176.8(7) . . . . ?
Fe2 N1" C5" C6" 5.2(9) . . . . ?
C3" C4" C5" N1" 2.0(12) . . . . ?
C3" C4" C5" C6" -176.7(7) . . . . ?
N1" C5" C6" N2" -0.6(10) . . . . ?
C4" C5" C6" N2" 178.1(6) . . . . ?
C5" C6" N2" C7" -119.9(7) . . . . ?
C5" C6" N2" C9" 115.7(7) . . . . ?
C5" C6" N2" Fe2 -3.7(8) . . . . ?
C6" N2" C7" C8" 60.5(6) . . . . ?
C9" N2" C7" C8" -174.5(5) . . . . ?
Fe2 N2" C7" C8" -57.5(5) . . . . ?
N2" C7" C8" O2" 65.9(5) . . . . ?
C7" C8" O2" Fe2 -45.3(5) . . . . ?
C7" C8" O2" Fe3 165.0(3) . . . . ?
C7" N2" C9" C10" 160.0(6) . . . . ?
C6" N2" C9" C10" -75.4(8) . . . . ?
Fe2 N2" C9" C10" 44.4(8) . . . . ?
N2" C9" C10" N3" -52.8(9) . . . . ?
C9" C10" N3" C11" 154.1(7) . . . . ?
C9" C10" N3" C13" -80.3(9) . . . . ?
C9" C10" N3" Fe2 33.2(8) . . . . ?
C13" N3" C11" C12" 66.6(9) . . . . ?
C10" N3" C11" C12" -169.9(7) . . . . ?
Fe2 N3" C11" C12" -47.5(7) . . . . ?
N3" C11" C12" O3" 31.3(8) . . . . ?
C11" C12" O3" Fe2 3.0(7) . . . . ?
C11" C12" O3" Fe4 179.2(4) . . . . ?
C11" N3" C13" C14" -135.7(9) . . . . ?
C10" N3" C13" C14" 93.0(10) . . . . ?
Fe2 N3" C13" C14" -22.2(11) . . . . ?
N3" C13" C14" C15" -173.9(10) . . . . ?
N3" C13" C14" N4" 13.2(15) . . . . ?
N4" C14" C15" C16" 0.6(19) . . . . ?
C13" C14" C15" C16" -171.2(9) . . . . ?
C14" C15" C16" C17" 3.5(14) . . . . ?
C15" C16" C17" C18" -3.6(13) . . . . ?
C16" C17" C18" N4" -0.4(14) . . . . ?
C17" C18" N4" C14" 4.2(15) . . . . ?
C17" C18" N4" Fe2 166.8(7) . . . . ?
C15" C14" N4" C18" -4.6(19) . . . . ?
C13" C14" N4" C18" 167.5(9) . . . . ?
C15" C14" N4" Fe2 -167.4(11) . . . . ?
C13" C14" N4" Fe2 4.7(14) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.017
-1 1 -1 0.09
0 -1 -1 0.011
0 1 1 0.02
1 0 -1 0.051
1 -1 1 0.095

