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

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

data_Fe_qsal-Et2_2_T90K
_database_code_depnum_ccdc_archive 'CCDC 2350748'
loop_
_audit_author_name
_audit_author_address
'Regis Guillot'
;ICMMO UMR CNRS Universite Paris Saclay FRANCE
France
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;


#mo_v1563_GuillotICMMO_T90K

_audit_creation_method           SHELXL-2019/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C40 H40 Fe N6 O2), 3(C H4 O) '
_chemical_formula_sum            'C83 H92 Fe2 N12 O7'
_chemical_formula_weight         1481.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.2330(14)
_cell_length_b                   12.8503(18)
_cell_length_c                   25.106(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.565(5)
_cell_angle_gamma                90
_cell_volume                     3622.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(1)
_cell_measurement_reflns_used    2712
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      21.56


_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             1564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.467
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8950
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_process_details   'Bruker APEX4'

_diffrn_ambient_temperature      90(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker VENTURE PHOTONIII c7'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44026
_diffrn_reflns_av_unetI/netI     0.1839
_diffrn_reflns_av_R_equivalents  0.1724
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.967
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             7289
_reflns_number_gt                2644
_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       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'

_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1452P)²+0.9146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7289
_refine_ls_number_parameters     484
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2623
_refine_ls_R_factor_gt           0.0992
_refine_ls_wR_factor_ref         0.3161
_refine_ls_wR_factor_gt          0.2350
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          1.592
_refine_ls_shift/su_mean         0.052

# start Validation Reply Form
_vrf_SHFSU01_Fe_qsal-Et2_2_T90K  
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: This is due to the disorder of the solvent molecules.
;
_vrf_PLAT080_Fe_qsal-Et2_2_T90K  
;
PROBLEM: Maximum Shift/Error ............................       1.59 Why ? 
RESPONSE: This is due to the disorder of the solvent molecules.
;
# end Validation Reply Form

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
Fe Fe 0.19395(8) 0.50229(8) 0.34165(4) 0.0656(4) Uani 1 1 d . . . . .
O2 O 0.2301(4) 0.3736(4) 0.37809(17) 0.0669(14) Uani 1 1 d . . . . .
O1 O 0.3538(4) 0.5302(4) 0.32172(18) 0.0722(14) Uani 1 1 d . . . . .
C1 C 0.1101(7) 0.6113(6) 0.4386(3) 0.068(2) Uani 1 1 d . . . . .
C9 C 0.0077(7) 0.5609(6) 0.4184(3) 0.071(2) Uani 1 1 d . . . . .
C36 C 0.2027(6) 0.2761(6) 0.3687(3) 0.0601(19) Uani 1 1 d . . . . .
C29 C 0.0943(6) 0.5810(8) 0.2375(3) 0.070(2) Uani 1 1 d . . . . .
C21 C 0.0920(6) 0.4712(7) 0.2305(4) 0.076(2) Uani 1 1 d . . . . .
C12 C 0.4359(7) 0.5940(7) 0.3426(3) 0.073(2) Uani 1 1 d . . . . .
C31 C 0.1491(6) 0.2447(6) 0.3189(3) 0.067(2) Uani 1 1 d . . . . .
C25 C 0.0554(6) 0.6482(9) 0.1953(4) 0.085(3) Uani 1 1 d . . . . .
C35 C 0.2288(6) 0.2014(6) 0.4062(3) 0.069(2) Uani 1 1 d . . . . .
H00G H 0.265994 0.222581 0.438886 0.083 Uiso 1 1 calc R U . . .
C11 C 0.4172(7) 0.6498(6) 0.3900(3) 0.072(2) Uani 1 1 d . . . . .
C34 C 0.2037(7) 0.0961(7) 0.3990(3) 0.078(2) Uani 1 1 d . . . . .
C2 C 0.1068(8) 0.6654(6) 0.4864(3) 0.090(3) Uani 1 1 d . . . . .
H2 H 0.176650 0.698118 0.500524 0.108 Uiso 1 1 calc R U . . .
C13 C 0.5426(6) 0.6013(7) 0.3165(3) 0.076(2) Uani 1 1 d . . . . .
H13 H 0.553577 0.560740 0.285369 0.092 Uiso 1 1 calc R U . . .
C30 C 0.1189(6) 0.3135(8) 0.2764(3) 0.071(2) Uani 1 1 d . . . . .
H30 H 0.085968 0.283193 0.244827 0.085 Uiso 1 1 calc R U . . .
C32 C 0.1282(7) 0.1365(7) 0.3112(4) 0.083(3) Uani 1 1 d . . . . .
H32 H 0.095990 0.113262 0.277871 0.100 Uiso 1 1 calc R U . . .
C28 C 0.1404(6) 0.7234(8) 0.2931(3) 0.078(2) Uani 1 1 d . . . . .
H28 H 0.170167 0.748421 0.326509 0.094 Uiso 1 1 calc R U . . .
C22 C 0.0545(7) 0.4302(8) 0.1820(4) 0.086(3) Uani 1 1 d . . . . .
H22 H 0.054256 0.357032 0.176426 0.103 Uiso 1 1 calc R U . . .
C5 C -0.1036(8) 0.5671(7) 0.4456(4) 0.083(3) Uani 1 1 d . . . . .
C14 C 0.6342(8) 0.6663(8) 0.3346(4) 0.092(3) Uani 1 1 d . . . . .
C26 C 0.0613(7) 0.7567(9) 0.2060(4) 0.093(3) Uani 1 1 d . . . . .
H26 H 0.034430 0.803895 0.179183 0.112 Uiso 1 1 calc R U . . .
C16 C 0.5133(8) 0.7110(7) 0.4093(4) 0.094(3) Uani 1 1 d . . . . .
H16 H 0.505530 0.746714 0.442123 0.112 Uiso 1 1 calc R U . . .
C33 C 0.1530(8) 0.0647(7) 0.3502(4) 0.087(3) Uani 1 1 d . . . . .
H33 H 0.135740 -0.006705 0.344036 0.104 Uiso 1 1 calc R U . . .
C8 C -0.0808(7) 0.4545(7) 0.3550(3) 0.086(3) Uani 1 1 d . . . . .
H8 H -0.073720 0.413765 0.323672 0.103 Uiso 1 1 calc R U . . .
C10 C 0.3110(7) 0.6485(6) 0.4199(3) 0.080(2) Uani 1 1 d . . . . .
H10 H 0.312494 0.685616 0.452624 0.096 Uiso 1 1 calc R U . . .
C27 C 0.1042(7) 0.7960(7) 0.2537(4) 0.088(3) Uani 1 1 d . . . . .
H27 H 0.109321 0.868830 0.259918 0.106 Uiso 1 1 calc R U . . .
C4 C -0.1021(10) 0.6250(7) 0.4935(4) 0.103(3) Uani 1 1 d . . . . .
H4 H -0.173746 0.632022 0.512414 0.124 Uiso 1 1 calc R U . . .
C3 C 0.0003(11) 0.6716(7) 0.5137(4) 0.103(3) Uani 1 1 d . . . . .
H3 H -0.001772 0.708325 0.546467 0.124 Uiso 1 1 calc R U . . .
C6 C -0.2030(8) 0.5133(8) 0.4238(4) 0.103(3) Uani 1 1 d . . . . .
H6 H -0.277820 0.517419 0.440382 0.124 Uiso 1 1 calc R U . . .
C24 C 0.0152(8) 0.6012(11) 0.1479(4) 0.104(3) Uani 1 1 d . . . . .
H24 H -0.014421 0.643634 0.119493 0.124 Uiso 1 1 calc R U . . .
C7 C -0.1915(7) 0.4567(8) 0.3797(4) 0.104(3) Uani 1 1 d . . . . .
H7 H -0.257131 0.418496 0.365255 0.125 Uiso 1 1 calc R U . . .
C15 C 0.6166(8) 0.7211(8) 0.3826(5) 0.108(3) Uani 1 1 d . . . . .
H15 H 0.677678 0.765368 0.396469 0.130 Uiso 1 1 calc R U . . .
C23 C 0.0175(8) 0.4970(10) 0.1416(4) 0.103(3) Uani 1 1 d . . . . .
H23 H -0.007365 0.468350 0.108266 0.123 Uiso 1 1 calc R U . . .
C19 C 0.7623(8) 0.6123(10) 0.2591(5) 0.135(4) Uani 1 1 d . . . . .
H19A H 0.848803 0.600128 0.255755 0.162 Uiso 1 1 calc R U . . .
H19B H 0.722520 0.543880 0.261779 0.162 Uiso 1 1 calc R U . . .
C37 C 0.1890(10) -0.0854(7) 0.4297(4) 0.113(3) Uani 1 1 d . . . . .
H37A H 0.232147 -0.129313 0.456309 0.136 Uiso 1 1 calc R U . . .
H37B H 0.209378 -0.110872 0.393891 0.136 Uiso 1 1 calc R U . . .
C38 C 0.0593(10) -0.0983(8) 0.4367(4) 0.132(4) Uani 1 1 d . . . . .
H38A H 0.035819 -0.169391 0.426970 0.198 Uiso 1 1 calc R U . . .
H38C H 0.015910 -0.048748 0.413659 0.198 Uiso 1 1 calc R U . . .
H38B H 0.040296 -0.085157 0.473931 0.198 Uiso 1 1 calc R U . . .
N2 N 0.0140(5) 0.5058(5) 0.3729(2) 0.0713(17) Uani 1 1 d . . . . .
N1 N 0.2109(5) 0.6006(5) 0.4063(2) 0.0659(16) Uani 1 1 d . . . . .
C17 C 0.8354(8) 0.7449(9) 0.3289(5) 0.141(5) Uani 1 1 d . . . . .
H17A H 0.912574 0.720850 0.315235 0.169 Uiso 1 1 calc R U . . .
H17B H 0.840286 0.741986 0.368279 0.169 Uiso 1 1 calc R U . . .
C20 C 0.7158(8) 0.6679(10) 0.2115(5) 0.151(5) Uani 1 1 d . . . . .
H20B H 0.735511 0.628651 0.179466 0.227 Uiso 1 1 calc R U . . .
H20C H 0.751931 0.737217 0.210021 0.227 Uiso 1 1 calc R U . . .
H20A H 0.629162 0.674702 0.213453 0.227 Uiso 1 1 calc R U . . .
C18 C 0.8134(10) 0.8556(9) 0.3113(6) 0.168(6) Uani 1 1 d . . . . .
H18B H 0.877426 0.900316 0.325582 0.251 Uiso 1 1 calc R U . . .
H18A H 0.736925 0.879492 0.324698 0.251 Uiso 1 1 calc R U . . .
H18C H 0.811588 0.859102 0.272328 0.251 Uiso 1 1 calc R U . . .
N4 N 0.1344(5) 0.6205(6) 0.2852(3) 0.0722(18) Uani 1 1 d . . . . .
N3 N 0.1319(4) 0.4148(6) 0.2766(2) 0.0648(16) Uani 1 1 d . . . . .
N6 N 0.2307(8) 0.0232(6) 0.4356(3) 0.105(3) Uani 1 1 d D . . . .
N5 N 0.7405(6) 0.6757(7) 0.3094(4) 0.119(3) Uani 1 1 d . . . . .
C40 C 0.2420(12) 0.0698(11) 0.5187(7) 0.200(7) Uani 1 1 d D . . . .
H40A H 0.206065 0.136918 0.509106 0.301 Uiso 1 1 calc R U . . .
H40B H 0.276983 0.073800 0.554843 0.301 Uiso 1 1 calc R U . . .
H40C H 0.180615 0.015538 0.517386 0.301 Uiso 1 1 calc R U . . .
C42 C 0.558(3) 0.315(2) 0.4225(12) 0.214(6) Uani 0.5 1 d D . P A 2
H42A H 0.609077 0.376994 0.422278 0.321 Uiso 0.5 1 calc R U P A 2
H42B H 0.479393 0.333653 0.435075 0.321 Uiso 0.5 1 calc R U P A 2
H42C H 0.550794 0.286587 0.386319 0.321 Uiso 0.5 1 calc R U P A 2
O4 O 0.612(3) 0.2370(19) 0.4579(9) 0.214(6) Uani 0.5 1 d D . P A 2
H400 H 0.616921 0.260822 0.488999 0.321 Uiso 0.5 1 calc R U P A 2
O5 O 0.654(5) 0.200(4) 0.4688(18) 0.214(6) Uani 0.25 1 d D . P B 3
H5A H 0.615626 0.252644 0.459175 0.321 Uiso 0.25 1 calc R U P B 3
C43 C 0.738(5) 0.175(4) 0.430(2) 0.214(6) Uani 0.25 1 d D . P B 3
H43A H 0.725049 0.219750 0.398908 0.321 Uiso 0.25 1 calc R U P B 3
H43B H 0.728075 0.101877 0.419472 0.321 Uiso 0.25 1 calc R U P B 3
H43C H 0.818494 0.185602 0.444893 0.321 Uiso 0.25 1 calc R U P B 3
C44 C 0.511(7) 0.364(5) 0.418(3) 0.214(6) Uani 0.25 1 d D . P C 4
H44A H 0.545061 0.297835 0.430217 0.321 Uiso 0.25 1 calc R U P C 4
H44B H 0.573841 0.416120 0.415337 0.321 Uiso 0.25 1 calc R U P C 4
H44C H 0.472018 0.354083 0.382773 0.321 Uiso 0.25 1 calc R U P C 4
O6 O 0.425(6) 0.399(5) 0.455(2) 0.214(6) Uani 0.25 1 d D . P C 4
H6A H 0.400127 0.347488 0.472225 0.321 Uiso 0.25 1 calc R U P C 4
C39 C 0.3276(13) 0.0464(9) 0.4841(5) 0.157(6) Uani 1 1 d D . . . .
H39A H 0.374877 -0.015658 0.494635 0.188 Uiso 1 1 calc R U . . .
H39B H 0.380754 0.105861 0.476694 0.188 Uiso 1 1 calc R U . . .
O3 O 0.560(2) 0.4405(16) 0.4866(7) 0.214(6) Uani 0.5 1 d D . P D 1
H3A H 0.570484 0.408053 0.515352 0.321 Uiso 0.5 1 calc R U P D 1
C41 C 0.450(3) 0.408(4) 0.4612(16) 0.214(6) Uani 0.5 1 d D . P D 1
H41A H 0.422349 0.343464 0.477988 0.321 Uiso 0.5 1 calc R U P D 1
H41B H 0.462501 0.394847 0.423262 0.321 Uiso 0.5 1 calc R U P D 1
H41C H 0.389679 0.462155 0.464980 0.321 Uiso 0.5 1 calc R U P 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
Fe O1 1.911(5) . ?
Fe O2 1.927(5) . ?
Fe N1 2.061(6) . ?
Fe N3 2.086(6) . ?
Fe N4 2.170(7) . ?
Fe N2 2.188(5) . ?
O2 C36 1.310(8) . ?
O1 C12 1.331(8) . ?
C1 C2 1.390(10) . ?
C1 C9 1.403(10) . ?
C1 N1 1.417(8) . ?
C9 N2 1.348(9) . ?
C9 C5 1.444(10) . ?
C36 C35 1.370(10) . ?
C36 C31 1.431(10) . ?
C29 N4 1.365(9) . ?
C29 C21 1.423(11) . ?
C29 C25 1.427(11) . ?
C21 C22 1.382(11) . ?
C21 N3 1.428(10) . ?
C12 C13 1.385(9) . ?
C12 C11 1.409(10) . ?
C31 C30 1.419(11) . ?
C31 C32 1.423(11) . ?
C25 C24 1.398(13) . ?
C25 C26 1.421(13) . ?
C35 C34 1.394(11) . ?
C11 C16 1.410(11) . ?
C11 C10 1.427(10) . ?
C34 N6 1.342(10) . ?
C34 C33 1.396(11) . ?
C2 C3 1.397(11) . ?
C13 C14 1.392(11) . ?
C30 N3 1.309(10) . ?
C32 C33 1.368(11) . ?
C28 N4 1.339(10) . ?
C28 C27 1.412(11) . ?
C22 C23 1.383(13) . ?
C5 C6 1.411(13) . ?
C5 C4 1.413(12) . ?
C14 N5 1.372(10) . ?
C14 C15 1.415(12) . ?
C26 C27 1.376(12) . ?
C16 C15 1.362(12) . ?
C8 N2 1.320(10) . ?
C8 C7 1.405(10) . ?
C10 N1 1.319(9) . ?
C4 C3 1.380(13) . ?
C6 C7 1.333(13) . ?
C24 C23 1.349(13) . ?
C19 C20 1.475(13) . ?
C19 N5 1.527(13) . ?
C37 N6 1.479(11) . ?
C37 C38 1.482(13) . ?
C17 N5 1.463(13) . ?
C17 C18 1.508(13) . ?
N6 C39 1.637(13) . ?
C40 C39 1.349(12) . ?
C42 O4 1.457(18) . ?
O5 C43 1.41(2) . ?
C44 O6 1.43(2) . ?
O3 C41 1.440(19) . ?

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
O1 Fe O2 95.6(2) . . ?
O1 Fe N1 91.4(2) . . ?
O2 Fe N1 97.9(2) . . ?
O1 Fe N3 101.1(2) . . ?
O2 Fe N3 88.3(2) . . ?
N1 Fe N3 165.5(2) . . ?
O1 Fe N4 88.4(2) . . ?
O2 Fe N4 165.3(3) . . ?
N1 Fe N4 96.1(3) . . ?
N3 Fe N4 77.0(3) . . ?
O1 Fe N2 166.8(2) . . ?
O2 Fe N2 91.8(2) . . ?
N1 Fe N2 76.8(2) . . ?
N3 Fe N2 89.9(2) . . ?
N4 Fe N2 87.1(2) . . ?
C36 O2 Fe 133.6(5) . . ?
C12 O1 Fe 131.1(4) . . ?
C2 C1 C9 120.1(7) . . ?
C2 C1 N1 125.7(8) . . ?
C9 C1 N1 114.1(7) . . ?
N2 C9 C1 119.1(6) . . ?
N2 C9 C5 119.8(8) . . ?
C1 C9 C5 121.0(8) . . ?
O2 C36 C35 120.1(7) . . ?
O2 C36 C31 121.2(8) . . ?
C35 C36 C31 118.7(7) . . ?
N4 C29 C21 118.8(8) . . ?
N4 C29 C25 121.0(9) . . ?
C21 C29 C25 120.3(9) . . ?
C22 C21 C29 119.4(8) . . ?
C22 C21 N3 127.1(9) . . ?
C29 C21 N3 113.5(8) . . ?
O1 C12 C13 117.0(7) . . ?
O1 C12 C11 121.9(6) . . ?
C13 C12 C11 121.1(8) . . ?
C30 C31 C32 118.1(8) . . ?
C30 C31 C36 124.6(7) . . ?
C32 C31 C36 117.3(8) . . ?
C24 C25 C26 126.7(11) . . ?
C24 C25 C29 117.2(10) . . ?
C26 C25 C29 116.1(10) . . ?
C36 C35 C34 123.5(8) . . ?
C12 C11 C16 116.3(7) . . ?
C12 C11 C10 125.7(8) . . ?
C16 C11 C10 118.0(8) . . ?
N6 C34 C35 123.2(9) . . ?
N6 C34 C33 118.7(9) . . ?
C35 C34 C33 118.1(8) . . ?
C1 C2 C3 119.7(9) . . ?
C12 C13 C14 121.8(8) . . ?
N3 C30 C31 126.3(8) . . ?
C33 C32 C31 122.1(8) . . ?
N4 C28 C27 122.4(8) . . ?
C21 C22 C23 119.1(10) . . ?
C6 C5 C4 125.4(8) . . ?
C6 C5 C9 118.3(8) . . ?
C4 C5 C9 116.2(9) . . ?
N5 C14 C13 123.2(10) . . ?
N5 C14 C15 119.5(10) . . ?
C13 C14 C15 117.2(8) . . ?
C27 C26 C25 122.6(9) . . ?
C15 C16 C11 122.6(9) . . ?
C32 C33 C34 120.3(8) . . ?
N2 C8 C7 123.7(8) . . ?
N1 C10 C11 126.0(8) . . ?
C26 C27 C28 117.0(9) . . ?
C3 C4 C5 122.1(8) . . ?
C4 C3 C2 120.8(9) . . ?
C7 C6 C5 119.8(8) . . ?
C23 C24 C25 121.4(10) . . ?
C6 C7 C8 119.0(9) . . ?
C16 C15 C14 120.8(9) . . ?
C24 C23 C22 122.5(10) . . ?
C20 C19 N5 110.5(10) . . ?
N6 C37 C38 113.8(9) . . ?
C8 N2 C9 119.3(6) . . ?
C8 N2 Fe 127.8(5) . . ?
C9 N2 Fe 112.6(5) . . ?
C10 N1 C1 119.7(7) . . ?
C10 N1 Fe 123.4(5) . . ?
C1 N1 Fe 116.9(5) . . ?
N5 C17 C18 111.3(9) . . ?
C28 N4 C29 120.8(8) . . ?
C28 N4 Fe 125.5(6) . . ?
C29 N4 Fe 113.7(6) . . ?
C30 N3 C21 117.9(7) . . ?
C30 N3 Fe 125.0(6) . . ?
C21 N3 Fe 116.8(6) . . ?
C34 N6 C37 121.7(8) . . ?
C34 N6 C39 121.1(8) . . ?
C37 N6 C39 116.6(8) . . ?
C14 N5 C17 122.3(10) . . ?
C14 N5 C19 119.7(9) . . ?
C17 N5 C19 118.0(8) . . ?
C40 C39 N6 92.7(12) . . ?

_refine_diff_density_max         0.631
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_Fe_qsal-Et2_2_T200K
_database_code_depnum_ccdc_archive 'CCDC 2350749'
loop_
_audit_author_name
_audit_author_address
'Regis Guillot'
;ICMMO UMR CNRS Universite Paris Saclay FRANCE
France
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

#mo_v1490_GuillotICMMO_T200K

_audit_creation_method           SHELXL-2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H40 Fe N6 O2, C O'
_chemical_formula_sum            'C41 H40 Fe N6 O3'
_chemical_formula_weight         720.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.513(3)
_cell_length_b                   13.193(3)
_cell_length_c                   23.640(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.376(7)
_cell_angle_gamma                90
_cell_volume                     3568.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    2117
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      15.06


_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.471
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8872
_exptl_absorpt_correction_T_max  0.9449
_exptl_absorpt_process_details   'Bruker APEX4'
_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON III c7'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85416
_diffrn_reflns_av_unetI/netI     0.1354
_diffrn_reflns_av_R_equivalents  0.2802
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.065
_diffrn_reflns_theta_max         23.341
_diffrn_reflns_theta_full        23.341
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5158
_reflns_number_gt                2351
_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       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'

_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1113P)²+7.1334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5158
_refine_ls_number_parameters     464
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2062
_refine_ls_R_factor_gt           0.0929
_refine_ls_wR_factor_ref         0.2680
_refine_ls_wR_factor_gt          0.2115
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          2.197
_refine_ls_shift/su_mean         0.048

# start Validation Reply Form
_vrf_RINTA01_Fe_qsal-Et2_2_T200K 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Weakly diffracting crystals.
;
_vrf_SHFSU01_Fe_qsal-Et2_2_T200K 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: This is due to the disorder of the solvent molecules.
;
_vrf_PLAT020_Fe_qsal-Et2_2_T200K 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.280 Report
RESPONSE: Weakly diffracting crystals.
;
_vrf_PLAT080_Fe_qsal-Et2_2_T200K 
;
PROBLEM: Maximum Shift/Error ............................       2.20 Why ? 
RESPONSE: This is due to the disorder of the solvent molecules.
;
# end Validation Reply Form

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
C1 C 0.9094(7) 0.4981(7) 0.7651(4) 0.060(2) Uani 1 1 d . . . . .
C2 C 0.9574(9) 0.4636(8) 0.8177(5) 0.079(3) Uani 1 1 d . . . . .
H2 H 0.966053 0.392686 0.823925 0.094 Uiso 1 1 calc R U . . .
C3 C 0.9939(9) 0.5311(10) 0.8622(5) 0.089(3) Uani 1 1 d . . . . .
H3 H 1.026689 0.505417 0.897988 0.107 Uiso 1 1 calc R U . . .
C4 C 0.9825(9) 0.6330(9) 0.8542(5) 0.084(3) Uani 1 1 d . . . . .
H4 H 1.009398 0.678054 0.884237 0.100 Uiso 1 1 calc R U . . .
C5 C 0.9323(8) 0.6713(8) 0.8032(5) 0.068(3) Uani 1 1 d . . . . .
C6 C 0.9166(9) 0.7766(8) 0.7924(5) 0.076(3) Uani 1 1 d . . . . .
H6 H 0.941859 0.824974 0.820882 0.092 Uiso 1 1 calc R U . . .
C7 C 0.8654(9) 0.8069(8) 0.7414(6) 0.080(3) Uani 1 1 d . . . . .
H7 H 0.855428 0.877205 0.733769 0.095 Uiso 1 1 calc R U . . .
C8 C 0.8273(8) 0.7374(8) 0.6999(5) 0.078(3) Uani 1 1 d . . . . .
H8 H 0.788887 0.761088 0.664773 0.094 Uiso 1 1 calc R U . . .
C9 C 0.8932(8) 0.6040(8) 0.7582(5) 0.064(3) Uani 1 1 d . . . . .
C10 C 0.8890(7) 0.3418(8) 0.7187(4) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.928292 0.316254 0.753250 0.080 Uiso 1 1 calc R U . . .
C11 C 0.8556(7) 0.2703(6) 0.6755(4) 0.057(2) Uani 1 1 d . . . . .
C12 C 0.7934(7) 0.2897(7) 0.6222(4) 0.055(2) Uani 1 1 d . . . . .
C13 C 0.7630(7) 0.2099(7) 0.5845(4) 0.059(2) Uani 1 1 d . . . . .
H13 H 0.724014 0.224955 0.547876 0.071 Uiso 1 1 calc R U . . .
C14 C 0.7881(8) 0.1084(7) 0.5988(4) 0.063(2) Uani 1 1 d . . . . .
C15 C 0.8483(9) 0.0874(7) 0.6538(5) 0.075(3) Uani 1 1 d . . . . .
H15 H 0.866619 0.019754 0.665368 0.090 Uiso 1 1 calc R U . . .
C16 C 0.8788(8) 0.1670(8) 0.6893(4) 0.077(3) Uani 1 1 d . . . . .
H16 H 0.918400 0.152266 0.725768 0.093 Uiso 1 1 calc R U . . .
C17 C 0.7904(9) -0.0741(7) 0.5787(5) 0.087(3) Uani 1 1 d . . . . .
H17A H 0.740717 -0.121769 0.554416 0.105 Uiso 1 1 calc R U . . .
H17B H 0.775569 -0.086076 0.618618 0.105 Uiso 1 1 calc R U . . .
C18 C 0.9172(10) -0.0980(8) 0.5732(5) 0.100(4) Uani 1 1 d . . . . .
H18A H 0.967207 -0.046917 0.593799 0.150 Uiso 1 1 calc R U . . .
H18B H 0.930060 -0.097487 0.532942 0.150 Uiso 1 1 calc R U . . .
H18C H 0.936381 -0.165136 0.589392 0.150 Uiso 1 1 calc R U . . .
C19 C 0.6946(10) 0.0442(7) 0.5070(5) 0.084(3) Uani 1 1 d . . . . .
H19A H 0.639545 0.101721 0.507943 0.101 Uiso 1 1 calc R U . . .
H19B H 0.648151 -0.017235 0.495997 0.101 Uiso 1 1 calc R U . . .
C20 C 0.7752(11) 0.0647(9) 0.4633(5) 0.115(4) Uani 1 1 d . . . . .
H20A H 0.819894 0.126568 0.473370 0.173 Uiso 1 1 calc R U . . .
H20B H 0.729652 0.073592 0.426050 0.173 Uiso 1 1 calc R U . . .
H20C H 0.828977 0.007522 0.461625 0.173 Uiso 1 1 calc R U . . .
C21 C 0.8008(10) 0.6401(7) 0.5392(5) 0.074(3) Uani 1 1 d . . . . .
C22 C 0.7758(11) 0.6903(7) 0.4880(5) 0.093(4) Uani 1 1 d . . . . .
H22 H 0.697551 0.708864 0.475303 0.111 Uiso 1 1 calc R U . . .
C23 C 0.8651(16) 0.7138(9) 0.4548(5) 0.113(5) Uani 1 1 d . . . . .
H23 H 0.846673 0.750822 0.420508 0.136 Uiso 1 1 calc R U . . .
C24 C 0.9742(13) 0.6861(9) 0.4696(7) 0.100(4) Uani 1 1 d . . . . .
H24 H 1.032230 0.703749 0.445784 0.120 Uiso 1 1 calc R U . . .
C25 C 1.0068(13) 0.6314(9) 0.5196(6) 0.092(4) Uani 1 1 d . . . . .
C26 C 1.1165(13) 0.5933(11) 0.5366(8) 0.119(6) Uani 1 1 d . . . . .
H26 H 1.177179 0.608474 0.513791 0.143 Uiso 1 1 calc R U . . .
C27 C 1.1441(13) 0.5347(11) 0.5842(7) 0.110(5) Uani 1 1 d . . . . .
H27 H 1.220666 0.509362 0.594643 0.132 Uiso 1 1 calc R U . . .
C28 C 1.0453(10) 0.5138(9) 0.6183(5) 0.100(4) Uani 1 1 d . . . . .
H28 H 1.058962 0.473108 0.651540 0.120 Uiso 1 1 calc R U . . .
C29 C 0.9165(11) 0.6065(8) 0.5551(5) 0.076(3) Uani 1 1 d . . . . .
C30 C 0.6185(9) 0.6662(8) 0.5736(4) 0.081(3) Uani 1 1 d . . . . .
H30 H 0.602308 0.710303 0.541936 0.097 Uiso 1 1 calc R U . . .
C31 C 0.5332(8) 0.6578(7) 0.6099(4) 0.064(2) Uani 1 1 d . . . . .
C32 C 0.4382(10) 0.7239(7) 0.6013(4) 0.079(3) Uani 1 1 d . . . . .
H32 H 0.436316 0.771670 0.571139 0.095 Uiso 1 1 calc R U . . .
C33 C 0.3502(9) 0.7233(8) 0.6332(5) 0.088(3) Uani 1 1 d . . . . .
H33 H 0.289089 0.771547 0.625833 0.106 Uiso 1 1 calc R U . . .
C34 C 0.3455(9) 0.6546(8) 0.6766(4) 0.072(3) Uani 1 1 d . . . . .
C35 C 0.4371(8) 0.5869(7) 0.6863(4) 0.064(2) Uani 1 1 d . . . . .
H35 H 0.434117 0.538136 0.715606 0.077 Uiso 1 1 calc R U . . .
C36 C 0.5337(8) 0.5859(7) 0.6554(4) 0.058(2) Uani 1 1 d . . . . .
C37 C 0.1498(10) 0.7274(9) 0.6944(6) 0.118(4) Uani 1 1 d . . . . .
H37A H 0.131242 0.735068 0.652673 0.142 Uiso 1 1 calc R U . . .
H37B H 0.079320 0.701407 0.710041 0.142 Uiso 1 1 calc R U . . .
C38 C 0.1820(13) 0.8228(11) 0.7192(7) 0.158(6) Uani 1 1 d . . . . .
H01L H 0.257874 0.843488 0.707915 0.237 Uiso 1 1 calc R U . . .
H38A H 0.187630 0.817211 0.760789 0.237 Uiso 1 1 calc R U . . .
H38C H 0.122835 0.873477 0.706164 0.237 Uiso 1 1 calc R U . . .
C39 C 0.2412(10) 0.5825(10) 0.7524(6) 0.106(4) Uani 1 1 d . . . . .
H39A H 0.276064 0.517293 0.742247 0.128 Uiso 1 1 calc R U . . .
H39B H 0.156955 0.570188 0.754479 0.128 Uiso 1 1 calc R U . . .
C40 C 0.2950(11) 0.6112(13) 0.8103(5) 0.155(6) Uani 1 1 d . . . . .
H40A H 0.378258 0.625365 0.809195 0.232 Uiso 1 1 calc R U . . .
H40B H 0.285900 0.555424 0.836773 0.232 Uiso 1 1 calc R U . . .
H40C H 0.256169 0.671928 0.822982 0.232 Uiso 1 1 calc R U . . .
Fe Fe 0.78092(11) 0.51626(9) 0.64561(6) 0.0637(5) Uani 1 1 d . . . . .
N1 N 0.8712(6) 0.4389(6) 0.7160(3) 0.066(2) Uani 1 1 d . . . . .
N2 N 0.8426(7) 0.6375(6) 0.7076(4) 0.069(2) Uani 1 1 d . . . . .
N3 N 0.7224(7) 0.6183(5) 0.5785(3) 0.066(2) Uani 1 1 d . . . . .
N4 N 0.9412(8) 0.5496(6) 0.6039(4) 0.074(2) Uani 1 1 d . . . . .
N5 N 0.7545(7) 0.0298(5) 0.5629(4) 0.069(2) Uani 1 1 d . . . . .
N6 N 0.2516(8) 0.6519(6) 0.7073(4) 0.093(3) Uani 1 1 d . . . . .
O1 O 0.7620(5) 0.3807(4) 0.6056(2) 0.0658(17) Uani 1 1 d . . . . .
O2 O 0.6175(5) 0.5215(5) 0.6682(2) 0.0700(17) Uani 1 1 d . . . . .
O3A O 0.538(5) 0.397(7) 0.5366(19) 0.238(9) Uani 0.5 1 d D . P A 1
C41A C 0.438(4) 0.430(3) 0.4943(19) 0.238(9) Uani 0.5 1 d D . P A 1
O3B O 0.533(5) 0.366(7) 0.5523(19) 0.238(9) Uani 0.5 1 d D . P B 2
C41B C 0.440(4) 0.420(4) 0.5755(19) 0.238(9) Uani 0.5 1 d D . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.380(12) . ?
C1 C9 1.417(12) . ?
C1 N1 1.427(11) . ?
C2 C3 1.407(13) . ?
C3 C4 1.363(14) . ?
C4 C5 1.374(13) . ?
C5 C9 1.420(13) . ?
C5 C6 1.421(13) . ?
C6 C7 1.342(13) . ?
C7 C8 1.378(13) . ?
C8 N2 1.339(11) . ?
C9 N2 1.347(11) . ?
C10 N1 1.298(11) . ?
C10 C11 1.413(12) . ?
C11 C12 1.401(12) . ?
C11 C16 1.419(12) . ?
C12 O1 1.301(9) . ?
C12 C13 1.399(11) . ?
C13 C14 1.405(11) . ?
C14 N5 1.367(11) . ?
C14 C15 1.431(12) . ?
C15 C16 1.365(12) . ?
C17 N5 1.468(11) . ?
C17 C18 1.513(13) . ?
C19 N5 1.434(12) . ?
C19 C20 1.489(13) . ?
C21 C22 1.382(13) . ?
C21 N3 1.395(11) . ?
C21 C29 1.415(14) . ?
C22 C23 1.395(15) . ?
C23 C24 1.318(16) . ?
C24 C25 1.399(16) . ?
C25 C26 1.377(17) . ?
C25 C29 1.444(14) . ?
C26 C27 1.372(18) . ?
C27 C28 1.491(15) . ?
C28 N4 1.298(12) . ?
C29 N4 1.380(13) . ?
C30 N3 1.347(11) . ?
C30 C31 1.377(12) . ?
C31 C32 1.396(12) . ?
C31 C36 1.435(12) . ?
C32 C33 1.328(13) . ?
C33 C34 1.375(13) . ?
C34 N6 1.368(11) . ?
C34 C35 1.381(12) . ?
C35 C36 1.396(11) . ?
C36 O2 1.296(9) . ?
C37 C38 1.421(15) . ?
C37 N6 1.542(14) . ?
C39 N6 1.421(13) . ?
C39 C40 1.486(15) . ?
Fe O2 2.013(6) . ?
Fe O1 2.023(6) . ?
Fe N1 2.123(8) . ?
Fe N3 2.132(8) . ?
Fe N2 2.230(8) . ?
Fe N4 2.231(8) . ?
O3A C41A 1.50(2) . ?
O3B C41B 1.44(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
C2 C1 C9 117.6(9) . . ?
C2 C1 N1 127.5(9) . . ?
C9 C1 N1 114.9(9) . . ?
C1 C2 C3 121.4(9) . . ?
C4 C3 C2 120.4(11) . . ?
C3 C4 C5 120.5(11) . . ?
C4 C5 C9 119.7(10) . . ?
C4 C5 C6 123.4(11) . . ?
C9 C5 C6 116.9(11) . . ?
C7 C6 C5 119.2(11) . . ?
C6 C7 C8 120.9(11) . . ?
N2 C8 C7 122.2(10) . . ?
N2 C9 C1 117.6(10) . . ?
N2 C9 C5 122.1(9) . . ?
C1 C9 C5 120.3(10) . . ?
N1 C10 C11 126.5(9) . . ?
C12 C11 C10 126.8(8) . . ?
C12 C11 C16 116.5(9) . . ?
C10 C11 C16 116.5(9) . . ?
O1 C12 C13 117.4(9) . . ?
O1 C12 C11 122.4(8) . . ?
C13 C12 C11 120.2(8) . . ?
C12 C13 C14 122.2(9) . . ?
N5 C14 C13 122.4(9) . . ?
N5 C14 C15 119.5(8) . . ?
C13 C14 C15 118.0(9) . . ?
C16 C15 C14 118.3(9) . . ?
C15 C16 C11 124.6(9) . . ?
N5 C17 C18 114.8(8) . . ?
N5 C19 C20 113.0(10) . . ?
C22 C21 N3 126.6(11) . . ?
C22 C21 C29 118.7(10) . . ?
N3 C21 C29 114.7(10) . . ?
C21 C22 C23 120.3(12) . . ?
C24 C23 C22 121.9(13) . . ?
C23 C24 C25 121.7(13) . . ?
C26 C25 C24 125.9(14) . . ?
C26 C25 C29 116.3(14) . . ?
C24 C25 C29 117.7(14) . . ?
C27 C26 C25 124.5(15) . . ?
C26 C27 C28 115.3(14) . . ?
N4 C28 C27 121.8(13) . . ?
N4 C29 C21 119.5(10) . . ?
N4 C29 C25 121.0(12) . . ?
C21 C29 C25 119.5(13) . . ?
N3 C30 C31 126.6(9) . . ?
C30 C31 C32 117.4(9) . . ?
C30 C31 C36 125.2(9) . . ?
C32 C31 C36 117.3(9) . . ?
C33 C32 C31 123.3(9) . . ?
C32 C33 C34 121.5(10) . . ?
N6 C34 C33 120.8(10) . . ?
N6 C34 C35 121.9(10) . . ?
C33 C34 C35 117.2(9) . . ?
C34 C35 C36 123.9(9) . . ?
O2 C36 C35 120.0(8) . . ?
O2 C36 C31 123.3(8) . . ?
C35 C36 C31 116.6(9) . . ?
C38 C37 N6 109.4(11) . . ?
N6 C39 C40 117.7(12) . . ?
O2 Fe O1 95.7(2) . . ?
O2 Fe N1 101.5(2) . . ?
O1 Fe N1 87.6(3) . . ?
O2 Fe N3 87.0(3) . . ?
O1 Fe N3 101.7(3) . . ?
N1 Fe N3 166.8(3) . . ?
O2 Fe N2 92.3(2) . . ?
O1 Fe N2 161.8(3) . . ?
N1 Fe N2 74.8(3) . . ?
N3 Fe N2 95.0(3) . . ?
O2 Fe N4 162.5(3) . . ?
O1 Fe N4 91.1(2) . . ?
N1 Fe N4 94.8(3) . . ?
N3 Fe N4 75.8(3) . . ?
N2 Fe N4 86.0(3) . . ?
C10 N1 C1 117.8(9) . . ?
C10 N1 Fe 125.1(7) . . ?
C1 N1 Fe 117.0(6) . . ?
C8 N2 C9 118.6(9) . . ?
C8 N2 Fe 126.1(8) . . ?
C9 N2 Fe 115.1(6) . . ?
C30 N3 C21 118.7(9) . . ?
C30 N3 Fe 124.4(6) . . ?
C21 N3 Fe 116.9(7) . . ?
C28 N4 C29 121.1(10) . . ?
C28 N4 Fe 126.7(9) . . ?
C29 N4 Fe 111.9(7) . . ?
C14 N5 C19 123.1(8) . . ?
C14 N5 C17 119.8(8) . . ?
C19 N5 C17 116.8(8) . . ?
C34 N6 C39 123.6(9) . . ?
C34 N6 C37 120.4(9) . . ?
C39 N6 C37 116.1(9) . . ?
C12 O1 Fe 131.6(6) . . ?
C36 O2 Fe 130.9(5) . . ?

_refine_diff_density_max         0.609
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.075



