# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2040363'
loop_
_audit_author_name
_audit_author_address
'Muhammad Nadeem Akhtar'
;The Islamia University of Bahawalpur
Pakistan
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_audit_creation_date             2020-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H96 Fe6 N10 O22'
_chemical_formula_sum            'C50 H96 Fe6 N10 O22'
_chemical_formula_weight         1524.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1603(6)
_cell_length_b                   22.0801(10)
_cell_length_c                   14.1151(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.410(2)
_cell_angle_gamma                90
_cell_volume                     3456.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9632
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0805 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.8927.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37458
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.395
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5843
_reflns_number_total             7935
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         7935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+3.2263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Fe1) = Uanis(Fe1X)
Uanis(Fe2) = Uanis(Fe2X)
Uanis(Fe3) = Uanis(Fe3X)
3. Others
 Sof(Fe2X)=Sof(Fe3X)=Sof(Fe1X)=1-FVAR(1)
 Sof(Fe1)=Sof(Fe2)=Sof(Fe3)=FVAR(1)
4.a Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.02085(3) 0.50346(2) 0.78905(2) 0.01329(9) Uani 0.9558(5) 1 d . . P A 1
Fe2 Fe 0.02243(3) 0.36876(2) 0.77862(2) 0.01348(9) Uani 0.9558(5) 1 d . . P A 1
Fe3 Fe -0.02477(3) 0.57018(2) 1.00394(2) 0.01245(9) Uani 0.9558(5) 1 d . . P A
1
O2 O 0.09963(16) 0.43867(7) 0.71224(12) 0.0196(4) Uani 1 1 d . . . . .
O1 O -0.00804(15) 0.43383(7) 0.86345(11) 0.0176(4) Uani 1 1 d . . . . .
O10 O 0.18403(16) 0.34474(8) 0.85429(12) 0.0221(4) Uani 1 1 d . . . . .
O4 O -0.04706(15) 0.56982(7) 0.85841(11) 0.0159(4) Uani 1 1 d . . . . .
O8 O -0.18193(17) 0.61700(8) 0.99929(12) 0.0222(4) Uani 1 1 d . . . . .
O7 O 0.10806(16) 0.51127(7) 0.98430(12) 0.0184(4) Uani 1 1 d . . . . .
O6 O -0.14213(16) 0.38380(7) 0.70441(12) 0.0209(4) Uani 1 1 d . . . . .
O5 O -0.14160(16) 0.48537(8) 0.70934(12) 0.0210(4) Uani 1 1 d . . . . .
O9 O 0.06740(17) 0.64985(7) 0.99782(12) 0.0221(4) Uani 1 1 d . . . . .
O3 O -0.05082(17) 0.30693(8) 0.86056(12) 0.0242(4) Uani 1 1 d . . . . .
N1 N 0.0620(2) 0.30628(9) 0.68146(15) 0.0234(5) Uani 1 1 d . . . . .
N5 N 0.0214(2) 0.58042(9) 0.68463(15) 0.0221(5) Uani 1 1 d . . . . .
N4 N 0.2189(2) 0.53074(9) 0.80951(14) 0.0199(5) Uani 1 1 d . . . A 1
C4 C 0.2619(3) 0.55969(12) 0.90353(19) 0.0222(6) Uani 1 1 d . . . . .
N2 N 0.1036(2) 0.25740(10) 0.70659(15) 0.0272(5) Uani 1 1 d . . . . .
C16 C -0.0838(2) 0.30703(11) 0.94308(17) 0.0182(5) Uani 1 1 d . . . . .
C11 C -0.1935(2) 0.43467(11) 0.69363(17) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.2261(2) 0.43938(12) 0.70988(19) 0.0210(5) Uani 1 1 d . . . . .
C21 C 0.2245(2) 0.34933(11) 0.94080(18) 0.0184(5) Uani 1 1 d . . . . .
C7 C -0.0893(3) 0.61469(12) 0.70040(18) 0.0241(6) Uani 1 1 d . . . . .
C5 C 0.2391(3) 0.57535(12) 0.7330(2) 0.0256(6) Uani 1 1 d . . . . .
C12 C -0.3281(2) 0.43550(13) 0.6555(2) 0.0288(6) Uani 1 1 d . . . . .
C6 C 0.1312(3) 0.61626(12) 0.71405(19) 0.0261(6) Uani 1 1 d . . . . .
C3 C 0.2313(2) 0.52506(12) 0.98959(19) 0.0208(6) Uani 1 1 d . . . . .
C8 C -0.0981(3) 0.62119(11) 0.80670(18) 0.0213(6) Uani 1 1 d . . . . .
C2 C 0.2871(3) 0.47398(12) 0.7952(2) 0.0227(6) Uani 1 1 d . . . . .
C9 C 0.0161(3) 0.55745(12) 0.58534(18) 0.0245(6) Uani 1 1 d . . . . .
C10 C 0.0185(3) 0.60340(13) 0.5066(2) 0.0303(7) Uani 1 1 d . . . . .
C17 C -0.1535(2) 0.25173(11) 0.97209(18) 0.0222(6) Uani 1 1 d . . . . .
O11 O -0.0909(3) 0.63477(12) 0.49348(16) 0.0604(8) Uani 1 1 d . . . . .
C22 C 0.3326(2) 0.30988(12) 0.97774(19) 0.0252(6) Uani 1 1 d . . . . .
C24 C 0.3913(3) 0.28263(17) 0.8948(3) 0.0391(8) Uani 1 1 d . . . . .
C19 C -0.1242(4) 0.19610(14) 0.9148(3) 0.0412(9) Uani 1 1 d . . . . .
N3 N 0.1426(3) 0.21109(12) 0.7279(2) 0.0488(8) Uani 1 1 d . . . . .
C18 C -0.1238(4) 0.23850(16) 1.0787(2) 0.0458(10) Uani 1 1 d . . . . .
C23 C 0.4238(3) 0.34814(18) 1.0401(3) 0.0447(9) Uani 1 1 d . . . . .
C20 C -0.2859(3) 0.26840(17) 0.9500(3) 0.0466(9) Uani 1 1 d . . . . .
C25 C 0.2827(4) 0.25933(17) 1.0361(3) 0.0493(10) Uani 1 1 d . . . . .
H8A H -0.183(2) 0.6254(11) 0.8156(17) 0.012(6) Uiso 1 1 d . . . . .
H8B H -0.052(2) 0.6560(12) 0.8310(17) 0.015(6) Uiso 1 1 d . . . . .
H5A H 0.259(2) 0.5558(11) 0.6774(18) 0.012(6) Uiso 1 1 d . . . . .
H7A H -0.163(2) 0.5911(12) 0.6665(18) 0.020(7) Uiso 1 1 d . . . . .
H3A H 0.257(2) 0.5508(12) 1.0466(19) 0.020(7) Uiso 1 1 d . . . . .
H10A H 0.075(2) 0.6361(12) 0.5170(18) 0.017(7) Uiso 1 1 d . . . . .
H3B H 0.280(3) 0.4889(13) 0.9975(19) 0.025(7) Uiso 1 1 d . . . . .
H4A H 0.357(3) 0.5675(11) 0.9002(18) 0.022(7) Uiso 1 1 d . . . . .
H7B H -0.088(3) 0.6581(13) 0.6733(19) 0.032(8) Uiso 1 1 d . . . . .
H20A H -0.304(3) 0.2764(15) 0.881(3) 0.049(10) Uiso 1 1 d . . . . .
H4B H 0.223(2) 0.6002(12) 0.9044(17) 0.018(7) Uiso 1 1 d . . . . .
H9A H 0.088(3) 0.5300(13) 0.5806(19) 0.025(7) Uiso 1 1 d . . . . .
H5B H 0.314(3) 0.5975(13) 0.749(2) 0.031(8) Uiso 1 1 d . . . . .
H9B H -0.061(3) 0.5355(13) 0.575(2) 0.029(8) Uiso 1 1 d . . . . .
H19A H -0.166(3) 0.1618(16) 0.937(2) 0.045(9) Uiso 1 1 d . . . . .
H6A H 0.114(2) 0.6385(11) 0.7725(19) 0.021(7) Uiso 1 1 d . . . . .
H10B H 0.029(2) 0.5817(12) 0.4473(19) 0.021(7) Uiso 1 1 d . . . . .
H6B H 0.148(3) 0.6452(13) 0.669(2) 0.030(8) Uiso 1 1 d . . . . .
H20B H -0.341(3) 0.2347(16) 0.969(2) 0.052(10) Uiso 1 1 d . . . . .
H23A H 0.454(3) 0.3821(17) 0.999(3) 0.059(12) Uiso 1 1 d . . . . .
H24A H 0.334(3) 0.2599(15) 0.852(2) 0.049(10) Uiso 1 1 d . . . . .
H24B H 0.420(3) 0.3133(15) 0.857(2) 0.044(10) Uiso 1 1 d . . . . .
H23B H 0.487(3) 0.3261(16) 1.058(2) 0.050(10) Uiso 1 1 d . . . . .
H24C H 0.459(4) 0.2551(17) 0.922(2) 0.060(11) Uiso 1 1 d . . . . .
H19B H -0.031(4) 0.1864(18) 0.928(3) 0.076(13) Uiso 1 1 d . . . . .
H18A H -0.148(3) 0.2759(18) 1.117(3) 0.066(12) Uiso 1 1 d . . . . .
H19C H -0.134(3) 0.2016(16) 0.842(3) 0.065(12) Uiso 1 1 d . . . . .
H23C H 0.387(3) 0.3615(14) 1.096(2) 0.042(9) Uiso 1 1 d . . . . .
H18B H -0.033(4) 0.2292(17) 1.096(3) 0.071(13) Uiso 1 1 d . . . . .
H20C H -0.304(4) 0.3043(19) 0.990(3) 0.077(14) Uiso 1 1 d . . . . .
H18C H -0.171(3) 0.2028(16) 1.094(2) 0.056(10) Uiso 1 1 d . . . . .
H1A H 0.242(2) 0.4578(11) 0.6512(18) 0.012(6) Uiso 1 1 d . . . . .
H2A H 0.368(3) 0.4832(12) 0.7890(18) 0.018(7) Uiso 1 1 d . . . . .
H1B H 0.256(2) 0.3984(12) 0.7097(17) 0.018(7) Uiso 1 1 d . . . . .
H2B H 0.289(3) 0.4481(12) 0.852(2) 0.027(8) Uiso 1 1 d . . . . .
Fe2X Fe 0.0036(7) 0.3890(3) 0.8403(5) 0.01348(9) Uani 0.0442(5) 1 d . . P A 2
Fe3X Fe 0.1212(7) 0.4812(3) 1.0475(5) 0.01245(9) Uani 0.0442(5) 1 d . . P A 2
Fe1X Fe 0.1076(7) 0.5255(3) 0.8361(5) 0.01329(9) Uani 0.0442(5) 1 d . . P A 2
H25A H 0.221(3) 0.2351(15) 0.992(2) 0.045(10) Uiso 1 1 d . . . . .
H25B H 0.342(4) 0.2336(17) 1.062(3) 0.060(11) Uiso 1 1 d . . . . .
H25C H 0.240(4) 0.2740(19) 1.090(3) 0.083(15) Uiso 1 1 d . . . . .
H11 H -0.075(5) 0.658(2) 0.440(4) 0.12(2) Uiso 1 1 d . . . . .
C15 C -0.3929(3) 0.38709(19) 0.7075(4) 0.0778(15) Uani 1 1 d . . . B 1
H15A H -0.355559 0.347590 0.698825 0.117 Uiso 1 1 calc GR . . B 1
H15B H -0.477993 0.385713 0.681390 0.117 Uiso 1 1 calc GR . . B 1
H15C H -0.386801 0.396823 0.775570 0.117 Uiso 1 1 calc GR . . B 1
C13 C -0.3850(3) 0.49641(16) 0.6723(3) 0.0594(11) Uani 1 1 d . . . C 1
H13A H -0.372265 0.506323 0.740317 0.089 Uiso 1 1 calc GR . . C 1
H13B H -0.471632 0.494603 0.651404 0.089 Uiso 1 1 calc GR . . C 1
H13C H -0.347717 0.527658 0.635860 0.089 Uiso 1 1 calc GR . . C 1
C14 C -0.3376(4) 0.4214(3) 0.5498(3) 0.0827(16) Uani 1 1 d . . . D 1
H14A H -0.299381 0.453862 0.516598 0.124 Uiso 1 1 calc GR . . D 1
H14B H -0.422719 0.418184 0.524364 0.124 Uiso 1 1 calc GR . . D 1
H14C H -0.296772 0.382934 0.540062 0.124 Uiso 1 1 calc GR . . D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Fe2 2.9780(5) . ?
Fe1 O2 2.0512(17) . ?
Fe1 O1 1.9094(16) . ?
Fe1 O4 1.9610(16) . ?
Fe1 O5 2.0632(18) . ?
Fe1 N5 2.250(2) . ?
Fe1 N4 2.278(2) . ?
Fe2 O2 2.0453(17) . ?
Fe2 O1 1.9248(16) . ?
Fe2 O10 2.0602(18) . ?
Fe2 O6 2.0374(18) . ?
Fe2 O3 2.0201(18) . ?
Fe2 N1 2.028(2) . ?
Fe3 O1 1.8689(16) 3_567 ?
Fe3 O4 2.0414(15) . ?
Fe3 O8 2.0307(18) . ?
Fe3 O7 2.0398(17) 3_567 ?
Fe3 O7 2.0144(17) . ?
Fe3 O9 2.0444(18) . ?
O2 C1 1.416(3) . ?
O1 Fe2X 1.055(8) . ?
O10 C21 1.258(3) . ?
O10 Fe2X 2.228(8) . ?
O4 C8 1.432(3) . ?
O4 Fe3X 1.991(8) 3_567 ?
O4 Fe1X 2.040(8) . ?
O8 C21 1.258(3) 3_567 ?
O8 Fe3X 2.388(7) 3_567 ?
O7 C3 1.403(3) . ?
O7 Fe3X 1.108(7) . ?
O7 Fe1X 2.115(7) . ?
O6 C11 1.262(3) . ?
O6 Fe2X 2.375(8) . ?
O5 C11 1.268(3) . ?
O9 C16 1.266(3) 3_567 ?
O3 C16 1.260(3) . ?
O3 Fe2X 1.942(8) . ?
N1 N2 1.212(3) . ?
N5 C7 1.487(4) . ?
N5 C6 1.479(4) . ?
N5 C9 1.485(3) . ?
N4 C4 1.503(3) . ?
N4 C5 1.497(3) . ?
N4 C2 1.492(3) . ?
C4 C3 1.506(4) . ?
C4 Fe1X 2.019(8) . ?
N2 N3 1.138(3) . ?
C16 C17 1.528(3) . ?
C11 C12 1.538(4) . ?
C1 C2 1.521(4) . ?
C21 C22 1.532(3) . ?
C7 C8 1.521(4) . ?
C5 C6 1.505(4) . ?
C5 Fe1X 2.441(8) . ?
C12 C15 1.524(5) . ?
C12 C13 1.517(4) . ?
C12 C14 1.517(5) . ?
C3 Fe3X 1.828(8) . ?
C3 Fe1X 2.436(8) . ?
C2 Fe1X 2.428(8) . ?
C9 C10 1.508(4) . ?
C10 O11 1.397(4) . ?
C17 C19 1.526(4) . ?
C17 C18 1.532(4) . ?
C17 C20 1.521(4) . ?
C22 C24 1.527(4) . ?
C22 C23 1.525(4) . ?
C22 C25 1.529(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 Fe2 43.29(5) . . ?
O2 Fe1 O5 88.81(7) . . ?
O2 Fe1 N5 98.50(7) . . ?
O2 Fe1 N4 77.55(7) . . ?
O1 Fe1 Fe2 39.23(5) . . ?
O1 Fe1 O2 80.67(7) . . ?
O1 Fe1 O4 103.22(7) . . ?
O1 Fe1 O5 87.25(7) . . ?
O1 Fe1 N5 168.93(8) . . ?
O1 Fe1 N4 111.36(7) . . ?
O4 Fe1 Fe2 140.87(5) . . ?
O4 Fe1 O2 175.79(7) . . ?
O4 Fe1 O5 92.97(7) . . ?
O4 Fe1 N5 78.01(7) . . ?
O4 Fe1 N4 99.37(7) . . ?
O5 Fe1 Fe2 77.85(5) . . ?
O5 Fe1 N5 81.69(8) . . ?
O5 Fe1 N4 154.35(7) . . ?
N5 Fe1 Fe2 136.18(5) . . ?
N5 Fe1 N4 79.03(8) . . ?
N4 Fe1 Fe2 105.03(5) . . ?
O2 Fe2 Fe1 43.45(5) . . ?
O2 Fe2 O10 92.44(7) . . ?
O1 Fe2 Fe1 38.85(5) . . ?
O1 Fe2 O2 80.46(7) . . ?
O1 Fe2 O10 94.29(7) . . ?
O1 Fe2 O6 89.22(7) . . ?
O1 Fe2 O3 92.14(7) . . ?
O1 Fe2 N1 174.41(8) . . ?
O10 Fe2 Fe1 103.95(5) . . ?
O6 Fe2 Fe1 81.53(5) . . ?
O6 Fe2 O2 92.47(7) . . ?
O6 Fe2 O10 174.37(7) . . ?
O3 Fe2 Fe1 129.91(5) . . ?
O3 Fe2 O2 172.06(7) . . ?
O3 Fe2 O10 85.18(8) . . ?
O3 Fe2 O6 90.30(8) . . ?
O3 Fe2 N1 93.45(8) . . ?
N1 Fe2 Fe1 135.69(6) . . ?
N1 Fe2 O2 93.95(8) . . ?
N1 Fe2 O10 86.06(8) . . ?
N1 Fe2 O6 90.87(8) . . ?
O1 Fe3 O4 174.81(7) 3_567 . ?
O1 Fe3 O8 97.38(7) 3_567 . ?
O1 Fe3 O7 92.43(7) 3_567 . ?
O1 Fe3 O7 85.22(7) 3_567 3_567 ?
O1 Fe3 O9 92.29(7) 3_567 . ?
O4 Fe3 O9 88.07(7) . . ?
O8 Fe3 O4 87.80(7) . . ?
O8 Fe3 O7 92.96(7) . 3_567 ?
O8 Fe3 O9 89.85(7) . . ?
O7 Fe3 O4 82.41(7) . . ?
O7 Fe3 O4 94.19(7) 3_567 . ?
O7 Fe3 O8 166.05(7) . . ?
O7 Fe3 O7 77.94(8) . 3_567 ?
O7 Fe3 O9 99.69(7) . . ?
O7 Fe3 O9 176.46(7) 3_567 . ?
Fe2 O2 Fe1 93.26(7) . . ?
C1 O2 Fe1 119.47(14) . . ?
C1 O2 Fe2 119.42(15) . . ?
Fe1 O1 Fe2 101.92(7) . . ?
Fe3 O1 Fe1 124.25(9) 3_567 . ?
Fe3 O1 Fe2 124.00(9) 3_567 . ?
C21 O10 Fe2 132.95(17) . . ?
C21 O10 Fe2X 105.9(3) . . ?
Fe1 O4 Fe3 119.66(8) . . ?
Fe1 O4 Fe3X 97.0(2) . 3_567 ?
C8 O4 Fe1 119.43(14) . . ?
C8 O4 Fe3 120.43(14) . . ?
C8 O4 Fe3X 128.1(3) . 3_567 ?
C8 O4 Fe1X 126.7(3) . . ?
Fe3X O4 Fe1X 104.7(3) 3_567 . ?
Fe3 O8 Fe3X 43.57(19) . 3_567 ?
C21 O8 Fe3 131.97(17) 3_567 . ?
C21 O8 Fe3X 149.7(2) 3_567 3_567 ?
Fe3 O7 Fe3 102.06(8) . 3_567 ?
C3 O7 Fe3 129.80(15) . 3_567 ?
C3 O7 Fe3 125.80(15) . . ?
C3 O7 Fe1X 85.1(3) . . ?
Fe3X O7 C3 92.7(4) . . ?
Fe3X O7 Fe1X 150.5(4) . . ?
C11 O6 Fe2 125.30(16) . . ?
C11 O6 Fe2X 108.3(2) . . ?
C11 O5 Fe1 128.47(16) . . ?
C16 O9 Fe3 130.99(16) 3_567 . ?
C16 O3 Fe2 134.97(16) . . ?
C16 O3 Fe2X 105.2(3) . . ?
N2 N1 Fe2 120.85(18) . . ?
C7 N5 Fe1 102.89(15) . . ?
C6 N5 Fe1 106.44(15) . . ?
C6 N5 C7 111.2(2) . . ?
C6 N5 C9 113.1(2) . . ?
C9 N5 Fe1 110.94(15) . . ?
C9 N5 C7 111.6(2) . . ?
C4 N4 Fe1 115.73(16) . . ?
C5 N4 Fe1 107.73(16) . . ?
C5 N4 C4 107.4(2) . . ?
C2 N4 Fe1 105.28(15) . . ?
C2 N4 C4 111.0(2) . . ?
C2 N4 C5 109.6(2) . . ?
N4 C4 C3 114.7(2) . . ?
C3 C4 Fe1X 86.1(3) . . ?
N3 N2 N1 178.3(3) . . ?
O9 C16 C17 117.7(2) 3_567 . ?
O3 C16 O9 125.1(2) . 3_567 ?
O3 C16 C17 117.2(2) . . ?
O6 C11 O5 124.9(2) . . ?
O6 C11 C12 117.7(2) . . ?
O5 C11 C12 117.3(2) . . ?
O2 C1 C2 110.2(2) . . ?
O10 C21 O8 125.3(2) . 3_567 ?
O10 C21 C22 117.9(2) . . ?
O8 C21 C22 116.7(2) 3_567 . ?
N5 C7 C8 110.0(2) . . ?
N4 C5 C6 110.0(2) . . ?
C6 C5 Fe1X 81.7(2) . . ?
C15 C12 C11 108.7(2) . . ?
C13 C12 C11 111.4(2) . . ?
C13 C12 C15 108.5(3) . . ?
C13 C12 C14 110.5(3) . . ?
C14 C12 C11 107.4(3) . . ?
C14 C12 C15 110.1(3) . . ?
N5 C6 C5 110.5(2) . . ?
O7 C3 C4 112.1(2) . . ?
O7 C3 Fe3X 37.3(3) . . ?
O7 C3 Fe1X 59.9(2) . . ?
C4 C3 Fe3X 148.6(3) . . ?
C4 C3 Fe1X 55.8(2) . . ?
Fe3X C3 Fe1X 93.3(3) . . ?
O4 C8 C7 111.2(2) . . ?
N4 C2 C1 109.8(2) . . ?
C1 C2 Fe1X 96.6(2) . . ?
N5 C9 C10 117.7(2) . . ?
O11 C10 C9 110.1(3) . . ?
C16 C17 C18 110.8(2) . . ?
C19 C17 C16 110.8(2) . . ?
C19 C17 C18 109.3(3) . . ?
C20 C17 C16 105.3(2) . . ?
C20 C17 C19 110.3(3) . . ?
C20 C17 C18 110.3(3) . . ?
C24 C22 C21 110.6(2) . . ?
C24 C22 C25 109.8(3) . . ?
C23 C22 C21 109.3(2) . . ?
C23 C22 C24 110.2(3) . . ?
C23 C22 C25 110.7(3) . . ?
C25 C22 C21 106.1(2) . . ?
O1 Fe2X O10 121.7(6) . . ?
O1 Fe2X O6 101.5(5) . . ?
O1 Fe2X O3 141.2(7) . . ?
O10 Fe2X O6 125.5(4) . . ?
O3 Fe2X O10 82.6(3) . . ?
O3 Fe2X O6 82.9(3) . . ?
O4 Fe3X O8 79.8(3) 3_567 3_567 ?
O7 Fe3X O4 148.1(6) . 3_567 ?
O7 Fe3X O8 109.7(5) . 3_567 ?
O7 Fe3X C3 50.0(3) . . ?
C3 Fe3X O4 161.5(5) . 3_567 ?
C3 Fe3X O8 97.5(3) . 3_567 ?
O4 Fe1X O7 80.0(3) . . ?
O4 Fe1X C5 116.8(3) . . ?
O4 Fe1X C3 105.6(3) . . ?
O4 Fe1X C2 175.2(4) . . ?
O7 Fe1X C5 136.2(4) . . ?
O7 Fe1X C3 35.01(14) . . ?
O7 Fe1X C2 104.8(3) . . ?
C4 Fe1X O4 116.0(4) . . ?
C4 Fe1X O7 71.4(3) . . ?
C4 Fe1X C5 64.8(2) . . ?
C4 Fe1X C3 38.09(16) . . ?
C4 Fe1X C2 66.7(3) . . ?
C3 Fe1X C5 102.3(3) . . ?
C2 Fe1X C5 60.2(2) . . ?
C2 Fe1X C3 79.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
