# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_tkp300118_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2113531'
loop_
_audit_author_name
_audit_author_address
'Sandip Munshi'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-10-03 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-04-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H28 Fe N6, 2(Cl O4)'
_chemical_formula_sum            'C33 H28 Cl2 Fe N6 O8'
_chemical_formula_weight         763.36
_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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.758(2)
_cell_length_b                   11.781(3)
_cell_length_c                   13.237(3)
_cell_angle_alpha                78.686(7)
_cell_angle_beta                 74.910(7)
_cell_angle_gamma                66.246(7)
_cell_volume                     1611.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8570
_cell_measurement_temperature    100.07
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.303
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1585 before and 0.1039 after correction.
The Ratio of minimum to maximum transmission is 0.6185.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14106
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.074
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_temperature      100.07
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4657
_reflns_number_total             5606
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         1.957
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0927
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1397P)²+9.5551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.2581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C10(H10), C13(H13), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.23590(8) 0.76789(8) 0.21594(6) 0.0194(3) Uani 1 1 d . . . . .
Cl1 Cl 0.32825(15) 1.07857(15) 0.68972(11) 0.0244(4) Uani 1 1 d . . . . .
Cl2 Cl 0.24398(15) 0.33440(15) 0.06983(12) 0.0262(4) Uani 1 1 d . . . . .
O2 O 0.3207(5) 0.9590(5) 0.6932(4) 0.0346(12) Uani 1 1 d . . . . .
N2 N 0.3384(4) 0.8780(4) 0.1796(3) 0.0141(10) Uani 1 1 d . . . . .
O3 O 0.4568(5) 1.0700(5) 0.6508(4) 0.0385(13) Uani 1 1 d . . . . .
O1 O 0.2863(5) 1.1170(5) 0.7947(3) 0.0325(11) Uani 1 1 d . . . . .
N3 N 0.1797(4) 0.8390(5) 0.3614(4) 0.0167(10) Uani 1 1 d . . . . .
N4 N 0.3181(4) 0.7304(5) 0.0660(4) 0.0166(10) Uani 1 1 d . . . . .
O4 O 0.3128(5) 0.2027(4) 0.0780(4) 0.0354(12) Uani 1 1 d . . . . .
N1 N 0.1109(5) 0.9239(5) 0.1554(3) 0.0170(10) Uani 1 1 d . . . . .
N5 N 0.3976(5) 0.6384(5) 0.2708(4) 0.0186(10) Uani 1 1 d . . . . .
O5 O 0.2403(5) 0.3858(5) 0.1607(4) 0.0410(13) Uani 1 1 d . . . . .
O6 O 0.2472(6) 1.1681(6) 0.6237(5) 0.0519(16) Uani 1 1 d . . . . .
O7 O 0.3049(6) 0.3910(5) -0.0207(4) 0.0517(16) Uani 1 1 d . . . . .
C2 C 0.1694(5) 0.9945(5) 0.0869(4) 0.0159(11) Uani 1 1 d . . . . .
O8 O 0.1161(5) 0.3586(6) 0.0632(6) 0.0574(17) Uani 1 1 d . . . . .
N6 N 0.1280(5) 0.6770(7) 0.2187(4) 0.0336(15) Uani 1 1 d . . . . .
C3 C 0.3527(5) 0.8243(5) 0.0093(4) 0.0147(11) Uani 1 1 d . . . . .
C4 C -0.0170(5) 0.9678(6) 0.1745(4) 0.0180(12) Uani 1 1 d . . . . .
H4 H -0.059793 0.919222 0.222087 0.022 Uiso 1 1 calc R U . . .
C5 C 0.2284(5) 0.9228(5) 0.3606(4) 0.0170(12) Uani 1 1 d . . . . .
C6 C 0.4748(5) 0.8005(5) 0.1765(4) 0.0176(12) Uani 1 1 d . . . . .
H6A H 0.515423 0.848003 0.198656 0.021 Uiso 1 1 calc R U . . .
H6B H 0.517616 0.780930 0.103530 0.021 Uiso 1 1 calc R U . . .
C7 C 0.3429(6) 0.6306(6) 0.0201(5) 0.0239(13) Uani 1 1 d . . . . .
H7 H 0.320746 0.563550 0.060204 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1044(6) 1.1073(6) 0.0366(4) 0.0185(12) Uani 1 1 d . . . . .
H8 H 0.148628 1.153713 -0.012192 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2893(5) 0.9708(6) 0.2563(4) 0.0174(12) Uani 1 1 d . . . . .
H9A H 0.226315 1.048490 0.228984 0.021 Uiso 1 1 calc R U . . .
H9B H 0.359867 0.990846 0.265413 0.021 Uiso 1 1 calc R U . . .
C1 C 0.3116(5) 0.9333(5) 0.0729(4) 0.0163(12) Uani 1 1 d . . . . .
H1 H 0.355015 0.992876 0.039250 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4145(6) 0.8196(6) -0.0941(4) 0.0224(13) Uani 1 1 d . . . . .
H10 H 0.440795 0.885285 -0.131478 0.027 Uiso 1 1 calc R U . . .
C11 C 0.4902(6) 0.6820(6) 0.2474(4) 0.0191(12) Uani 1 1 d . . . . .
C12 C 0.1148(5) 0.8010(6) 0.4567(4) 0.0194(12) Uani 1 1 d . . . . .
C13 C -0.0273(6) 1.1519(6) 0.0586(5) 0.0233(13) Uani 1 1 d . . . . .
H13 H -0.074639 1.230501 0.026453 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1065(5) 0.8458(6) 0.5510(4) 0.0200(12) Uani 1 1 d . . . . .
C15 C -0.0882(6) 1.0811(6) 0.1274(5) 0.0219(13) Uani 1 1 d . . . . .
H15 H -0.178196 1.109432 0.142470 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4164(6) 0.5244(6) 0.3301(4) 0.0216(13) Uani 1 1 d . . . . .
C17 C 0.2226(6) 0.9710(6) 0.4518(5) 0.0212(13) Uani 1 1 d . . . . .
H17 H 0.260717 1.029752 0.447407 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4004(6) 0.6214(6) -0.0849(5) 0.0261(14) Uani 1 1 d . . . . .
H18 H 0.414320 0.550463 -0.117275 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4371(6) 0.7164(7) -0.1421(5) 0.0287(15) Uani 1 1 d . . . . .
H19 H 0.477809 0.710936 -0.214059 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3239(7) 0.4719(7) 0.3529(5) 0.0316(15) Uani 1 1 d . . . . .
H20 H 0.246883 0.515138 0.328361 0.038 Uiso 1 1 calc R U . . .
C21 C 0.0575(6) 0.7153(6) 0.4616(5) 0.0272(14) Uani 1 1 d . . . . .
H21 H 0.063317 0.683196 0.399244 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6055(6) 0.6201(6) 0.2822(5) 0.0276(14) Uani 1 1 d . . . . .
H22 H 0.668144 0.656172 0.264344 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1626(6) 0.9331(6) 0.5456(5) 0.0243(13) Uani 1 1 d . . . . .
H23 H 0.158051 0.965010 0.607679 0.029 Uiso 1 1 calc R U . . .
C24 C -0.0067(7) 0.6777(7) 0.5557(5) 0.0305(15) Uani 1 1 d . . . . .
H24 H -0.047859 0.622395 0.556982 0.037 Uiso 1 1 calc R U . . .
C25 C 0.0416(6) 0.8026(7) 0.6471(5) 0.0291(15) Uani 1 1 d . . . . .
H25 H 0.035956 0.832263 0.710620 0.035 Uiso 1 1 calc R U . . .
C26 C 0.5320(7) 0.4569(6) 0.3668(5) 0.0283(14) Uani 1 1 d . . . . .
C27 C -0.0128(6) 0.7192(7) 0.6496(5) 0.0303(15) Uani 1 1 d . . . . .
H27 H -0.054419 0.689483 0.714645 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6265(7) 0.5082(7) 0.3415(5) 0.0324(15) Uani 1 1 d . . . . .
H28 H 0.703953 0.465148 0.365438 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5472(8) 0.3407(7) 0.4253(5) 0.0374(17) Uani 1 1 d . . . . .
H29 H 0.623660 0.295295 0.450320 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4554(8) 0.2900(7) 0.4476(6) 0.0390(18) Uani 1 1 d . . . . .
H30 H 0.467893 0.210878 0.487097 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3447(8) 0.3576(7) 0.4110(6) 0.0397(18) Uani 1 1 d . . . . .
H31 H 0.280394 0.323765 0.426577 0.048 Uiso 1 1 calc R U . . .
C32 C 0.0581(8) 0.6498(7) 0.2072(6) 0.0379(18) Uani 1 1 d . . . . .
C33 C -0.0416(8) 0.6117(9) 0.1909(8) 0.053(2) Uani 1 1 d . . . . .
H33A H -0.003875 0.550285 0.139468 0.079 Uiso 1 1 calc R U . . .
H33B H -0.108370 0.684952 0.164583 0.079 Uiso 1 1 calc R U . . .
H33C H -0.078260 0.574752 0.257769 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.020(5) . ?
Fe1 N3 2.091(5) . ?
Fe1 N4 2.018(5) . ?
Fe1 N1 2.010(5) . ?
Fe1 N5 2.102(5) . ?
Fe1 N6 1.952(6) . ?
Cl1 O2 1.438(5) . ?
Cl1 O3 1.433(5) . ?
Cl1 O1 1.446(5) . ?
Cl1 O6 1.430(5) . ?
Cl2 O4 1.429(5) . ?
Cl2 O5 1.433(5) . ?
Cl2 O7 1.420(6) . ?
Cl2 O8 1.437(6) . ?
N2 C6 1.485(7) . ?
N2 C9 1.478(7) . ?
N2 C1 1.491(7) . ?
N3 C5 1.323(8) . ?
N3 C12 1.388(7) . ?
N4 C3 1.353(7) . ?
N4 C7 1.322(8) . ?
N1 C2 1.351(7) . ?
N1 C4 1.349(8) . ?
N5 C11 1.326(8) . ?
N5 C16 1.380(8) . ?
C2 C8 1.376(8) . ?
C2 C1 1.507(8) . ?
N6 C32 1.047(9) . ?
C3 C1 1.518(8) . ?
C3 C10 1.373(8) . ?
C4 H4 0.9500 . ?
C4 C15 1.384(9) . ?
C5 C9 1.498(8) . ?
C5 C17 1.408(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C11 1.495(8) . ?
C7 H7 0.9500 . ?
C7 C18 1.382(9) . ?
C8 H8 0.9500 . ?
C8 C13 1.388(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C1 H1 1.0000 . ?
C10 H10 0.9500 . ?
C10 C19 1.381(9) . ?
C11 C22 1.406(9) . ?
C12 C14 1.414(8) . ?
C12 C21 1.406(9) . ?
C13 H13 0.9500 . ?
C13 C15 1.372(9) . ?
C14 C23 1.411(9) . ?
C14 C25 1.418(8) . ?
C15 H15 0.9500 . ?
C16 C20 1.397(9) . ?
C16 C26 1.428(10) . ?
C17 H17 0.9500 . ?
C17 C23 1.349(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C31 1.376(10) . ?
C21 H21 0.9500 . ?
C21 C24 1.371(9) . ?
C22 H22 0.9500 . ?
C22 C28 1.359(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C27 1.399(10) . ?
C25 H25 0.9500 . ?
C25 C27 1.363(10) . ?
C26 C28 1.406(10) . ?
C26 C29 1.402(10) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.376(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.490(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N3 82.89(18) . . ?
N2 Fe1 N5 82.74(19) . . ?
N3 Fe1 N5 86.29(18) . . ?
N4 Fe1 N2 81.10(19) . . ?
N4 Fe1 N3 163.98(19) . . ?
N4 Fe1 N5 91.78(18) . . ?
N1 Fe1 N2 80.40(19) . . ?
N1 Fe1 N3 90.73(18) . . ?
N1 Fe1 N4 86.52(19) . . ?
N1 Fe1 N5 163.1(2) . . ?
N6 Fe1 N2 166.7(2) . . ?
N6 Fe1 N3 106.7(2) . . ?
N6 Fe1 N4 89.1(2) . . ?
N6 Fe1 N1 90.1(2) . . ?
N6 Fe1 N5 106.7(2) . . ?
O2 Cl1 O1 109.2(3) . . ?
O3 Cl1 O2 109.8(3) . . ?
O3 Cl1 O1 108.9(3) . . ?
O6 Cl1 O2 109.3(3) . . ?
O6 Cl1 O3 110.6(3) . . ?
O6 Cl1 O1 109.0(4) . . ?
O4 Cl2 O5 110.7(3) . . ?
O4 Cl2 O8 108.9(3) . . ?
O5 Cl2 O8 108.5(3) . . ?
O7 Cl2 O4 109.2(3) . . ?
O7 Cl2 O5 108.7(3) . . ?
O7 Cl2 O8 110.9(4) . . ?
C6 N2 Fe1 110.0(3) . . ?
C6 N2 C1 112.4(4) . . ?
C9 N2 Fe1 109.8(3) . . ?
C9 N2 C6 111.6(4) . . ?
C9 N2 C1 113.3(4) . . ?
C1 N2 Fe1 99.0(3) . . ?
C5 N3 Fe1 111.6(4) . . ?
C5 N3 C12 118.1(5) . . ?
C12 N3 Fe1 129.8(4) . . ?
C3 N4 Fe1 111.2(4) . . ?
C7 N4 Fe1 129.7(4) . . ?
C7 N4 C3 119.1(5) . . ?
C2 N1 Fe1 111.8(4) . . ?
C4 N1 Fe1 130.6(4) . . ?
C4 N1 C2 117.6(5) . . ?
C11 N5 Fe1 111.2(4) . . ?
C11 N5 C16 118.4(5) . . ?
C16 N5 Fe1 130.3(4) . . ?
N1 C2 C8 123.0(5) . . ?
N1 C2 C1 111.6(5) . . ?
C8 C2 C1 125.5(5) . . ?
C32 N6 Fe1 164.4(7) . . ?
N4 C3 C1 111.9(5) . . ?
N4 C3 C10 122.6(5) . . ?
C10 C3 C1 125.5(5) . . ?
N1 C4 H4 118.8 . . ?
N1 C4 C15 122.4(5) . . ?
C15 C4 H4 118.8 . . ?
N3 C5 C9 117.8(5) . . ?
N3 C5 C17 123.4(5) . . ?
C17 C5 C9 118.8(5) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 C11 110.9(5) . . ?
H6A C6 H6B 108.1 . . ?
C11 C6 H6A 109.5 . . ?
C11 C6 H6B 109.5 . . ?
N4 C7 H7 119.2 . . ?
N4 C7 C18 121.6(6) . . ?
C18 C7 H7 119.2 . . ?
C2 C8 H8 120.7 . . ?
C2 C8 C13 118.6(5) . . ?
C13 C8 H8 120.7 . . ?
N2 C9 C5 111.2(5) . . ?
N2 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C5 C9 H9A 109.4 . . ?
C5 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C1 C2 106.3(4) . . ?
N2 C1 C3 106.1(5) . . ?
N2 C1 H1 112.4 . . ?
C2 C1 C3 106.8(4) . . ?
C2 C1 H1 112.4 . . ?
C3 C1 H1 112.4 . . ?
C3 C10 H10 121.0 . . ?
C3 C10 C19 117.9(6) . . ?
C19 C10 H10 121.0 . . ?
N5 C11 C6 118.8(5) . . ?
N5 C11 C22 123.6(6) . . ?
C22 C11 C6 117.6(5) . . ?
N3 C12 C14 120.9(5) . . ?
N3 C12 C21 120.5(5) . . ?
C21 C12 C14 118.5(5) . . ?
C8 C13 H13 120.4 . . ?
C15 C13 C8 119.2(6) . . ?
C15 C13 H13 120.4 . . ?
C12 C14 C25 119.2(6) . . ?
C23 C14 C12 118.4(5) . . ?
C23 C14 C25 122.4(6) . . ?
C4 C15 H15 120.4 . . ?
C13 C15 C4 119.2(6) . . ?
C13 C15 H15 120.4 . . ?
N5 C16 C20 120.6(6) . . ?
N5 C16 C26 120.4(6) . . ?
C20 C16 C26 119.0(6) . . ?
C5 C17 H17 120.3 . . ?
C23 C17 C5 119.4(6) . . ?
C23 C17 H17 120.3 . . ?
C7 C18 H18 120.4 . . ?
C19 C18 C7 119.2(6) . . ?
C19 C18 H18 120.4 . . ?
C10 C19 H19 120.2 . . ?
C18 C19 C10 119.6(6) . . ?
C18 C19 H19 120.2 . . ?
C16 C20 H20 120.1 . . ?
C31 C20 C16 119.9(7) . . ?
C31 C20 H20 120.1 . . ?
C12 C21 H21 119.7 . . ?
C24 C21 C12 120.7(6) . . ?
C24 C21 H21 119.7 . . ?
C11 C22 H22 120.3 . . ?
C28 C22 C11 119.5(6) . . ?
C28 C22 H22 120.3 . . ?
C14 C23 H23 120.1 . . ?
C17 C23 C14 119.7(5) . . ?
C17 C23 H23 120.1 . . ?
C21 C24 H24 119.4 . . ?
C21 C24 C27 121.2(6) . . ?
C27 C24 H24 119.4 . . ?
C14 C25 H25 119.5 . . ?
C27 C25 C14 121.1(6) . . ?
C27 C25 H25 119.5 . . ?
C28 C26 C16 119.0(6) . . ?
C29 C26 C16 118.2(7) . . ?
C29 C26 C28 122.8(7) . . ?
C24 C27 H27 120.3 . . ?
C25 C27 C24 119.3(6) . . ?
C25 C27 H27 120.3 . . ?
C22 C28 C26 119.1(6) . . ?
C22 C28 H28 120.5 . . ?
C26 C28 H28 120.5 . . ?
C26 C29 H29 118.8 . . ?
C30 C29 C26 122.4(7) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118.0(7) . . ?
C31 C30 H30 121.0 . . ?
C20 C31 C30 122.5(7) . . ?
C20 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
N6 C32 C33 179.8(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C6 C11 -27.5(5) . . . . ?
Fe1 N2 C9 C5 27.6(5) . . . . ?
Fe1 N2 C1 C2 56.8(4) . . . . ?
Fe1 N2 C1 C3 -56.6(4) . . . . ?
Fe1 N3 C5 C9 12.1(6) . . . . ?
Fe1 N3 C5 C17 -169.7(5) . . . . ?
Fe1 N3 C12 C14 167.9(4) . . . . ?
Fe1 N3 C12 C21 -11.1(8) . . . . ?
Fe1 N4 C3 C1 -3.8(5) . . . . ?
Fe1 N4 C3 C10 177.7(4) . . . . ?
Fe1 N4 C7 C18 179.9(4) . . . . ?
Fe1 N1 C2 C8 -178.6(4) . . . . ?
Fe1 N1 C2 C1 2.1(5) . . . . ?
Fe1 N1 C4 C15 177.5(4) . . . . ?
Fe1 N5 C11 C6 -8.4(6) . . . . ?
Fe1 N5 C11 C22 174.3(5) . . . . ?
Fe1 N5 C16 C20 7.4(8) . . . . ?
Fe1 N5 C16 C26 -174.1(4) . . . . ?
N2 C6 C11 N5 24.3(7) . . . . ?
N2 C6 C11 C22 -158.3(5) . . . . ?
N3 C5 C9 N2 -27.0(7) . . . . ?
N3 C5 C17 C23 -1.4(9) . . . . ?
N3 C12 C14 C23 1.9(9) . . . . ?
N3 C12 C14 C25 -178.6(6) . . . . ?
N3 C12 C21 C24 -180.0(6) . . . . ?
N4 C3 C1 N2 42.0(6) . . . . ?
N4 C3 C1 C2 -71.1(6) . . . . ?
N4 C3 C10 C19 2.6(9) . . . . ?
N4 C7 C18 C19 2.6(9) . . . . ?
N1 C2 C8 C13 1.3(8) . . . . ?
N1 C2 C1 N2 -40.8(6) . . . . ?
N1 C2 C1 C3 72.2(5) . . . . ?
N1 C4 C15 C13 0.0(9) . . . . ?
N5 C11 C22 C28 1.3(10) . . . . ?
N5 C16 C20 C31 179.3(6) . . . . ?
N5 C16 C26 C28 -0.2(9) . . . . ?
N5 C16 C26 C29 -179.0(6) . . . . ?
C2 N1 C4 C15 -0.4(8) . . . . ?
C2 C8 C13 C15 -1.7(8) . . . . ?
C3 N4 C7 C18 -1.6(9) . . . . ?
C3 C10 C19 C18 -1.5(9) . . . . ?
C4 N1 C2 C8 -0.2(8) . . . . ?
C4 N1 C2 C1 -179.6(5) . . . . ?
C5 N3 C12 C14 -3.2(8) . . . . ?
C5 N3 C12 C21 177.9(6) . . . . ?
C5 C17 C23 C14 0.0(9) . . . . ?
C6 N2 C9 C5 -94.6(5) . . . . ?
C6 N2 C1 C2 172.9(4) . . . . ?
C6 N2 C1 C3 59.5(5) . . . . ?
C6 C11 C22 C28 -176.0(6) . . . . ?
C7 N4 C3 C1 177.4(5) . . . . ?
C7 N4 C3 C10 -1.0(8) . . . . ?
C7 C18 C19 C10 -0.9(9) . . . . ?
C8 C2 C1 N2 139.9(5) . . . . ?
C8 C2 C1 C3 -107.1(6) . . . . ?
C8 C13 C15 C4 1.1(9) . . . . ?
C9 N2 C6 C11 94.6(5) . . . . ?
C9 N2 C1 C2 -59.4(6) . . . . ?
C9 N2 C1 C3 -172.8(4) . . . . ?
C9 C5 C17 C23 176.8(6) . . . . ?
C1 N2 C6 C11 -136.7(5) . . . . ?
C1 N2 C9 C5 137.3(5) . . . . ?
C1 C2 C8 C13 -179.5(5) . . . . ?
C1 C3 C10 C19 -175.6(5) . . . . ?
C10 C3 C1 N2 -139.7(6) . . . . ?
C10 C3 C1 C2 107.3(6) . . . . ?
C11 N5 C16 C20 -177.2(5) . . . . ?
C11 N5 C16 C26 1.4(8) . . . . ?
C11 C22 C28 C26 -0.1(10) . . . . ?
C12 N3 C5 C9 -175.3(5) . . . . ?
C12 N3 C5 C17 3.0(8) . . . . ?
C12 C14 C23 C17 -0.3(9) . . . . ?
C12 C14 C25 C27 -0.2(9) . . . . ?
C12 C21 C24 C27 -2.6(11) . . . . ?
C14 C12 C21 C24 1.0(10) . . . . ?
C14 C25 C27 C24 -1.4(10) . . . . ?
C16 N5 C11 C6 175.3(5) . . . . ?
C16 N5 C11 C22 -1.9(8) . . . . ?
C16 C20 C31 C30 -0.8(11) . . . . ?
C16 C26 C28 C22 -0.4(10) . . . . ?
C16 C26 C29 C30 0.3(10) . . . . ?
C17 C5 C9 N2 154.6(5) . . . . ?
C20 C16 C26 C28 178.3(6) . . . . ?
C20 C16 C26 C29 -0.5(9) . . . . ?
C21 C12 C14 C23 -179.1(6) . . . . ?
C21 C12 C14 C25 0.4(9) . . . . ?
C21 C24 C27 C25 2.8(11) . . . . ?
C23 C14 C25 C27 179.3(6) . . . . ?
C25 C14 C23 C17 -179.8(6) . . . . ?
C26 C16 C20 C31 0.7(10) . . . . ?
C26 C29 C30 C31 -0.3(11) . . . . ?
C28 C26 C29 C30 -178.5(7) . . . . ?
C29 C26 C28 C22 178.3(7) . . . . ?
C29 C30 C31 C20 0.6(11) . . . . ?

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

data_mo_tkp160419_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2045257'
loop_
_audit_author_name
_audit_author_address
'Sandip Munshi'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-11-01 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-10-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C27 H23 Fe N5 O), 8(Cl O4), 4(H2 O)'
_chemical_formula_sum            'C108 H100 Cl8 Fe4 N20 O40'
_chemical_formula_weight         2825.07
_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'
Cl Cl 0.1484 0.1585 '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                   12.4606(13)
_cell_length_b                   17.2148(19)
_cell_length_c                   13.1304(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.235(4)
_cell_angle_gamma                90
_cell_volume                     2780.1(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4646
_cell_measurement_temperature    130.0
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1486 before and 0.0840 after correction.
The Ratio of minimum to maximum transmission is 0.7662.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20724
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.065
_diffrn_reflns_theta_max         25.065
_diffrn_reflns_theta_min         2.459
_diffrn_ambient_temperature      130.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3311
_reflns_number_total             4905
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.291
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0928
_refine_ls_restrained_S_all      1.291
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2321
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5) O8B(0.5) O9(0.5) O2B(0.5) O2A(0.5) O8A(0.5) O2(0.5) O8(0.5)
3.a Free rotating group:
 O10(H10A,H10B)
3.b Ternary CH refined with riding coordinates:
 C00Y(H00Y)
3.c Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00S(H00C,H00E)
3.d Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00K(H00K), C00M(H00M), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z),
 C010(H010), C012(H012), C013(H013), C015(H015), C016(H016), C017(H017)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.60391(7) 0.70562(6) 0.28520(7) 0.0265(3) Uani 1 1 d . . . . .
Cl02 Cl 0.47623(16) 0.64498(11) 0.66729(15) 0.0426(5) Uani 1 1 d . . . . .
Cl03 Cl 0.83195(15) 0.42847(12) -0.12072(15) 0.0453(5) Uani 1 1 d . . . . .
O1 O 0.6673(4) 0.7892(3) 0.3048(3) 0.0378(12) Uani 1 1 d . . . . .
N5 N 0.5273(4) 0.7161(3) 0.1377(4) 0.0315(14) Uani 1 1 d . . . . .
N1 N 0.4688(4) 0.7371(4) 0.3360(4) 0.0279(13) Uani 1 1 d . . . . .
N2 N 0.6660(4) 0.6649(4) 0.4219(4) 0.0315(14) Uani 1 1 d . . . . .
N4 N 0.7180(4) 0.6459(3) 0.2305(4) 0.0274(13) Uani 1 1 d . . . . .
O3 O 0.3667(4) 0.6403(3) 0.6875(5) 0.0558(16) Uani 1 1 d . . . . .
N3 N 0.5314(4) 0.5982(3) 0.2759(4) 0.0289(13) Uani 1 1 d . . . . .
O4 O 0.7642(5) 0.3625(3) -0.1481(5) 0.0641(18) Uani 1 1 d . . . . .
O5 O 0.9146(5) 0.4089(4) -0.0375(4) 0.0633(17) Uani 1 1 d . . . . .
C00D C 0.7901(5) 0.6719(4) 0.1724(4) 0.0288(16) Uani 1 1 d . . . . .
H00D H 0.793049 0.725808 0.157674 0.035 Uiso 1 1 calc R U . . .
O6 O 0.4864(5) 0.5991(4) 0.5796(5) 0.077(2) Uani 1 1 d . . . . .
C00F C 0.4791(5) 0.6501(4) 0.0997(5) 0.0318(17) Uani 1 1 d . . . . .
C00G C 0.8603(5) 0.6214(5) 0.1334(4) 0.0322(18) Uani 1 1 d . . . . .
H00G H 0.911423 0.640610 0.093129 0.039 Uiso 1 1 calc R U . . .
C00H C 0.4023(6) 0.6785(4) 0.3507(5) 0.0311(17) Uani 1 1 d . . . . .
C00I C 0.7148(5) 0.5689(4) 0.2515(5) 0.0313(17) Uani 1 1 d . . . . .
C00J C 0.6714(5) 0.5873(5) 0.4242(5) 0.0332(18) Uani 1 1 d . . . . .
C00K C 0.4406(6) 0.8113(4) 0.3499(5) 0.0327(17) Uani 1 1 d . . . . .
H00K H 0.489937 0.851937 0.341113 0.039 Uiso 1 1 calc R U . . .
C00L C 0.5264(5) 0.7802(5) 0.0724(5) 0.0339(18) Uani 1 1 d . . . . .
C00M C 0.7802(6) 0.5160(5) 0.2137(5) 0.0347(17) Uani 1 1 d . . . . .
H00M H 0.774620 0.462184 0.227981 0.042 Uiso 1 1 calc R U . . .
O7 O 0.7619(8) 0.4860(6) -0.0700(8) 0.029(2) Uani 0.5 1 d . . P A 1
C00O C 0.6985(5) 0.7064(5) 0.5073(5) 0.0357(18) Uani 1 1 d . . . . .
H00O H 0.689318 0.761169 0.505871 0.043 Uiso 1 1 calc R U . . .
C00P C 0.4901(6) 0.5800(5) 0.1662(5) 0.0387(19) Uani 1 1 d . . . . .
H00A H 0.540463 0.543046 0.140465 0.046 Uiso 1 1 calc R U . . .
H00B H 0.418357 0.554381 0.161208 0.046 Uiso 1 1 calc R U . . .
C00Q C 0.2993(6) 0.6934(5) 0.3756(6) 0.043(2) Uani 1 1 d . . . . .
H00Q H 0.250514 0.652298 0.383489 0.052 Uiso 1 1 calc R U . . .
C00R C 0.7154(6) 0.5473(5) 0.5120(6) 0.047(2) Uani 1 1 d . . . . .
H00R H 0.719040 0.492208 0.512551 0.056 Uiso 1 1 calc R U . . .
C00S C 0.4442(6) 0.5974(4) 0.3412(5) 0.0367(18) Uani 1 1 d . . . . .
H00C H 0.473424 0.576789 0.410538 0.044 Uiso 1 1 calc R U . . .
H00E H 0.384084 0.563107 0.309745 0.044 Uiso 1 1 calc R U . . .
C00T C 0.7454(6) 0.6705(6) 0.5976(5) 0.046(2) Uani 1 1 d . . . . .
H00T H 0.771251 0.700491 0.657254 0.055 Uiso 1 1 calc R U . . .
C00U C 0.4780(6) 0.7733(5) -0.0315(5) 0.043(2) Uani 1 1 d . . . . .
C00V C 0.8552(6) 0.5427(5) 0.1538(5) 0.0374(19) Uani 1 1 d . . . . .
H00V H 0.902331 0.507378 0.127228 0.045 Uiso 1 1 calc R U . . .
C00W C 0.7543(7) 0.5907(6) 0.6002(5) 0.051(2) Uani 1 1 d . . . . .
H00W H 0.786770 0.565291 0.661754 0.061 Uiso 1 1 calc R U . . .
C00X C 0.3419(7) 0.8289(5) 0.3766(5) 0.043(2) Uani 1 1 d . . . . .
H00X H 0.323168 0.881500 0.386840 0.051 Uiso 1 1 calc R U . . .
C00Y C 0.6320(6) 0.5524(5) 0.3204(6) 0.0361(18) Uani 1 1 d . . . . .
H00Y H 0.616662 0.495625 0.324938 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.5731(6) 0.8508(5) 0.1071(5) 0.0408(19) Uani 1 1 d . . . . .
H00Z H 0.602043 0.857038 0.178101 0.049 Uiso 1 1 calc R U . . .
C010 C 0.4865(7) 0.8368(6) -0.0994(6) 0.055(2) Uani 1 1 d . . . . .
H010 H 0.457481 0.831557 -0.170555 0.066 Uiso 1 1 calc R U . . .
O8B O 0.5402(9) 0.5978(7) 0.7484(8) 0.041(3) Uiso 0.5 1 d . . P B 2
C012 C 0.2703(7) 0.7710(5) 0.3885(6) 0.045(2) Uani 1 1 d . . . . .
H012 H 0.200959 0.783280 0.405461 0.054 Uiso 1 1 calc R U . . .
C013 C 0.4235(7) 0.7053(6) -0.0682(6) 0.053(2) Uani 1 1 d . . . . .
H013 H 0.387376 0.701734 -0.137467 0.064 Uiso 1 1 calc R U . . .
O9 O 0.8748(11) 0.4738(8) -0.1930(8) 0.054(4) Uani 0.5 1 d . . P A 1
C015 C 0.4237(7) 0.6447(6) -0.0021(6) 0.057(3) Uani 1 1 d . . . . .
H015 H 0.386242 0.598194 -0.024829 0.068 Uiso 1 1 calc R U . . .
C016 C 0.5341(8) 0.9032(7) -0.0656(7) 0.061(3) Uani 1 1 d . . . . .
H016 H 0.538929 0.944794 -0.112185 0.073 Uiso 1 1 calc R U . . .
C017 C 0.5778(7) 0.9114(5) 0.0408(6) 0.055(2) Uani 1 1 d . . . . .
H017 H 0.610265 0.959055 0.065692 0.066 Uiso 1 1 calc R U . . .
O2B O 0.4898(11) 0.7198(7) 0.6147(11) 0.064(4) Uiso 0.5 1 d . . P B 2
O10 O 0.6246(12) 0.5743(10) -0.0261(12) 0.182(5) Uani 1 1 d G . . . .
H10A H 0.654669 0.562046 -0.079351 0.273 Uiso 1 1 d G U . . .
H10B H 0.574138 0.539514 -0.025188 0.273 Uiso 1 1 d G U . . .
O2A O 0.5145(10) 0.7220(7) 0.6763(10) 0.053(3) Uiso 0.5 1 d . . P B 1
O8A O 0.5540(13) 0.6392(10) 0.7533(12) 0.083(5) Uiso 0.5 1 d . . P B 1
O2 O 0.7682(16) 0.4926(12) -0.1201(14) 0.090(7) Uiso 0.5 1 d . . P A 2
O8 O 0.8839(12) 0.4340(9) -0.2157(11) 0.065(5) Uiso 0.5 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.642(5) . ?
Fe1 N5 2.025(5) . ?
Fe1 N1 1.984(6) . ?
Fe1 N2 1.966(5) . ?
Fe1 N4 1.981(5) . ?
Fe1 N3 2.053(6) . ?
Cl02 O3 1.434(5) . ?
Cl02 O6 1.419(6) . ?
Cl02 O8B 1.468(11) . ?
Cl02 O2B 1.483(13) . ?
Cl02 O2A 1.407(12) . ?
Cl02 O8A 1.368(16) . ?
Cl03 O4 1.426(6) . ?
Cl03 O5 1.417(6) . ?
Cl03 O7 1.541(11) . ?
Cl03 O9 1.399(11) . ?
Cl03 O2 1.36(2) . ?
Cl03 O8 1.497(15) . ?
N5 C00F 1.343(9) . ?
N5 C00L 1.396(9) . ?
N1 C00H 1.340(9) . ?
N1 C00K 1.344(9) . ?
N2 C00J 1.338(9) . ?
N2 C00O 1.336(9) . ?
N4 C00D 1.345(8) . ?
N4 C00I 1.357(9) . ?
N3 C00P 1.483(8) . ?
N3 C00S 1.489(8) . ?
N3 C00Y 1.517(9) . ?
C00D H00D 0.9500 . ?
C00D C00G 1.388(10) . ?
C00F C00P 1.483(10) . ?
C00F C015 1.406(10) . ?
C00G H00G 0.9500 . ?
C00G C00V 1.383(10) . ?
C00H C00Q 1.398(10) . ?
C00H C00S 1.503(10) . ?
C00I C00M 1.368(10) . ?
C00I C00Y 1.504(9) . ?
C00J C00R 1.378(9) . ?
C00J C00Y 1.497(10) . ?
C00K H00K 0.9500 . ?
C00K C00X 1.366(10) . ?
C00L C00U 1.405(9) . ?
C00L C00Z 1.392(10) . ?
C00M H00M 0.9500 . ?
C00M C00V 1.393(10) . ?
C00O H00O 0.9500 . ?
C00O C00T 1.381(10) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00Q H00Q 0.9500 . ?
C00Q C012 1.401(11) . ?
C00R H00R 0.9500 . ?
C00R C00W 1.399(12) . ?
C00S H00C 0.9900 . ?
C00S H00E 0.9900 . ?
C00T H00T 0.9500 . ?
C00T C00W 1.378(12) . ?
C00U C010 1.426(11) . ?
C00U C013 1.399(12) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C012 1.363(11) . ?
C00Y H00Y 1.0000 . ?
C00Z H00Z 0.9500 . ?
C00Z C017 1.366(10) . ?
C010 H010 0.9500 . ?
C010 C016 1.331(13) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C015 1.358(12) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C017 1.422(12) . ?
C017 H017 0.9500 . ?
O10 H10A 0.8697 . ?
O10 H10B 0.8700 . ?
O2A O8A 1.77(2) . ?

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 Fe1 N5 102.3(2) . . ?
O1 Fe1 N1 96.9(2) . . ?
O1 Fe1 N2 93.5(2) . . ?
O1 Fe1 N4 99.0(2) . . ?
O1 Fe1 N3 174.2(2) . . ?
N5 Fe1 N3 83.6(2) . . ?
N1 Fe1 N5 90.1(2) . . ?
N1 Fe1 N3 83.0(2) . . ?
N2 Fe1 N5 163.9(3) . . ?
N2 Fe1 N1 91.2(2) . . ?
N2 Fe1 N4 86.9(2) . . ?
N2 Fe1 N3 80.7(2) . . ?
N4 Fe1 N5 87.4(2) . . ?
N4 Fe1 N1 164.1(2) . . ?
N4 Fe1 N3 81.1(2) . . ?
O3 Cl02 O8B 104.9(5) . . ?
O3 Cl02 O2B 108.6(6) . . ?
O6 Cl02 O3 109.3(4) . . ?
O6 Cl02 O8B 99.9(6) . . ?
O6 Cl02 O2B 94.2(6) . . ?
O8B Cl02 O2B 136.7(7) . . ?
O2A Cl02 O3 110.9(6) . . ?
O2A Cl02 O6 121.3(6) . . ?
O8A Cl02 O3 114.3(7) . . ?
O8A Cl02 O6 119.1(8) . . ?
O8A Cl02 O2A 79.2(9) . . ?
O4 Cl03 O7 105.5(5) . . ?
O4 Cl03 O8 99.1(6) . . ?
O5 Cl03 O4 109.4(4) . . ?
O5 Cl03 O7 102.2(5) . . ?
O5 Cl03 O8 107.5(6) . . ?
O9 Cl03 O4 123.3(6) . . ?
O9 Cl03 O5 110.3(6) . . ?
O9 Cl03 O7 103.8(7) . . ?
O2 Cl03 O4 109.0(9) . . ?
O2 Cl03 O5 122.8(8) . . ?
O2 Cl03 O8 106.5(10) . . ?
C00F N5 Fe1 113.2(5) . . ?
C00F N5 C00L 118.8(6) . . ?
C00L N5 Fe1 127.9(5) . . ?
C00H N1 Fe1 114.8(5) . . ?
C00H N1 C00K 121.0(6) . . ?
C00K N1 Fe1 124.0(5) . . ?
C00J N2 Fe1 112.8(4) . . ?
C00O N2 Fe1 126.7(5) . . ?
C00O N2 C00J 120.5(6) . . ?
C00D N4 Fe1 128.1(5) . . ?
C00D N4 C00I 119.0(6) . . ?
C00I N4 Fe1 112.7(4) . . ?
C00P N3 Fe1 109.2(4) . . ?
C00P N3 C00S 112.7(5) . . ?
C00P N3 C00Y 113.7(5) . . ?
C00S N3 Fe1 109.2(4) . . ?
C00S N3 C00Y 114.0(5) . . ?
C00Y N3 Fe1 96.7(4) . . ?
N4 C00D H00D 119.4 . . ?
N4 C00D C00G 121.3(7) . . ?
C00G C00D H00D 119.4 . . ?
N5 C00F C00P 118.5(6) . . ?
N5 C00F C015 122.1(7) . . ?
C015 C00F C00P 119.3(7) . . ?
C00D C00G H00G 120.3 . . ?
C00V C00G C00D 119.4(7) . . ?
C00V C00G H00G 120.3 . . ?
N1 C00H C00Q 120.4(7) . . ?
N1 C00H C00S 117.2(6) . . ?
C00Q C00H C00S 122.3(7) . . ?
N4 C00I C00M 122.5(7) . . ?
N4 C00I C00Y 110.7(6) . . ?
C00M C00I C00Y 126.8(7) . . ?
N2 C00J C00R 121.9(7) . . ?
N2 C00J C00Y 111.9(6) . . ?
C00R C00J C00Y 126.1(7) . . ?
N1 C00K H00K 119.6 . . ?
N1 C00K C00X 120.7(7) . . ?
C00X C00K H00K 119.6 . . ?
N5 C00L C00U 119.2(7) . . ?
C00Z C00L N5 121.8(6) . . ?
C00Z C00L C00U 118.9(7) . . ?
C00I C00M H00M 120.7 . . ?
C00I C00M C00V 118.6(7) . . ?
C00V C00M H00M 120.7 . . ?
N2 C00O H00O 119.6 . . ?
N2 C00O C00T 120.8(8) . . ?
C00T C00O H00O 119.6 . . ?
N3 C00P H00A 109.1 . . ?
N3 C00P H00B 109.1 . . ?
C00F C00P N3 112.6(6) . . ?
C00F C00P H00A 109.1 . . ?
C00F C00P H00B 109.1 . . ?
H00A C00P H00B 107.8 . . ?
C00H C00Q H00Q 121.0 . . ?
C00H C00Q C012 117.9(7) . . ?
C012 C00Q H00Q 121.0 . . ?
C00J C00R H00R 121.1 . . ?
C00J C00R C00W 117.7(8) . . ?
C00W C00R H00R 121.1 . . ?
N3 C00S C00H 109.5(6) . . ?
N3 C00S H00C 109.8 . . ?
N3 C00S H00E 109.8 . . ?
C00H C00S H00C 109.8 . . ?
C00H C00S H00E 109.8 . . ?
H00C C00S H00E 108.2 . . ?
C00O C00T H00T 120.4 . . ?
C00W C00T C00O 119.3(8) . . ?
C00W C00T H00T 120.4 . . ?
C00L C00U C010 118.6(8) . . ?
C013 C00U C00L 121.0(7) . . ?
C013 C00U C010 120.4(7) . . ?
C00G C00V C00M 119.3(7) . . ?
C00G C00V H00V 120.4 . . ?
C00M C00V H00V 120.4 . . ?
C00R C00W H00W 120.1 . . ?
C00T C00W C00R 119.7(7) . . ?
C00T C00W H00W 120.1 . . ?
C00K C00X H00X 120.0 . . ?
C012 C00X C00K 120.0(8) . . ?
C012 C00X H00X 120.0 . . ?
N3 C00Y H00Y 112.1 . . ?
C00I C00Y N3 105.9(5) . . ?
C00I C00Y H00Y 112.1 . . ?
C00J C00Y N3 105.8(6) . . ?
C00J C00Y C00I 108.4(6) . . ?
C00J C00Y H00Y 112.1 . . ?
C00L C00Z H00Z 119.5 . . ?
C017 C00Z C00L 121.1(7) . . ?
C017 C00Z H00Z 119.5 . . ?
C00U C010 H010 119.2 . . ?
C016 C010 C00U 121.6(8) . . ?
C016 C010 H010 119.2 . . ?
C00Q C012 H012 120.1 . . ?
C00X C012 C00Q 119.8(7) . . ?
C00X C012 H012 120.1 . . ?
C00U C013 H013 120.9 . . ?
C015 C013 C00U 118.2(7) . . ?
C015 C013 H013 120.9 . . ?
C00F C015 H015 119.8 . . ?
C013 C015 C00F 120.4(8) . . ?
C013 C015 H015 119.8 . . ?
C010 C016 H016 120.2 . . ?
C010 C016 C017 119.5(8) . . ?
C017 C016 H016 120.2 . . ?
C00Z C017 C016 120.1(9) . . ?
C00Z C017 H017 119.9 . . ?
C016 C017 H017 119.9 . . ?
H10A O10 H10B 104.5 . . ?
Cl02 O2A O8A 49.4(7) . . ?
Cl02 O8A O2A 51.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N5 C00F C00P -1.8(8) . . . . ?
Fe1 N5 C00F C015 -178.5(6) . . . . ?
Fe1 N5 C00L C00U 173.2(5) . . . . ?
Fe1 N5 C00L C00Z -6.3(9) . . . . ?
Fe1 N1 C00H C00Q -173.1(5) . . . . ?
Fe1 N1 C00H C00S 8.1(7) . . . . ?
Fe1 N1 C00K C00X 174.3(5) . . . . ?
Fe1 N2 C00J C00R 178.1(5) . . . . ?
Fe1 N2 C00J C00Y 1.9(7) . . . . ?
Fe1 N2 C00O C00T -177.1(5) . . . . ?
Fe1 N4 C00D C00G -175.2(4) . . . . ?
Fe1 N4 C00I C00M 174.4(5) . . . . ?
Fe1 N4 C00I C00Y -5.9(7) . . . . ?
Fe1 N3 C00P C00F -18.6(7) . . . . ?
Fe1 N3 C00S C00H 26.5(6) . . . . ?
Fe1 N3 C00Y C00I -58.2(6) . . . . ?
Fe1 N3 C00Y C00J 56.7(5) . . . . ?
N5 C00F C00P N3 14.1(9) . . . . ?
N5 C00F C015 C013 4.4(12) . . . . ?
N5 C00L C00U C010 -174.2(6) . . . . ?
N5 C00L C00U C013 5.0(11) . . . . ?
N5 C00L C00Z C017 175.7(7) . . . . ?
N1 C00H C00Q C012 -2.4(10) . . . . ?
N1 C00H C00S N3 -23.6(8) . . . . ?
N1 C00K C00X C012 -0.6(10) . . . . ?
N2 C00J C00R C00W 0.3(10) . . . . ?
N2 C00J C00Y N3 -41.9(7) . . . . ?
N2 C00J C00Y C00I 71.4(7) . . . . ?
N2 C00O C00T C00W -2.7(10) . . . . ?
N4 C00D C00G C00V 0.7(9) . . . . ?
N4 C00I C00M C00V 1.9(10) . . . . ?
N4 C00I C00Y N3 45.3(7) . . . . ?
N4 C00I C00Y C00J -67.9(7) . . . . ?
O3 Cl02 O2A O8A 112.1(8) . . . . ?
O3 Cl02 O8A O2A -108.2(7) . . . . ?
C00D N4 C00I C00M -1.7(9) . . . . ?
C00D N4 C00I C00Y 177.9(5) . . . . ?
C00D C00G C00V C00M -0.5(9) . . . . ?
O6 Cl02 O2A O8A -117.6(8) . . . . ?
O6 Cl02 O8A O2A 120.0(7) . . . . ?
C00F N5 C00L C00U -1.7(9) . . . . ?
C00F N5 C00L C00Z 178.8(7) . . . . ?
C00H N1 C00K C00X -1.9(9) . . . . ?
C00H C00Q C012 C00X 0.0(11) . . . . ?
C00I N4 C00D C00G 0.3(9) . . . . ?
C00I C00M C00V C00G -0.8(9) . . . . ?
C00J N2 C00O C00T 4.6(9) . . . . ?
C00J C00R C00W C00T 1.6(11) . . . . ?
C00K N1 C00H C00Q 3.4(9) . . . . ?
C00K N1 C00H C00S -175.4(5) . . . . ?
C00K C00X C012 C00Q 1.4(11) . . . . ?
C00L N5 C00F C00P 173.8(6) . . . . ?
C00L N5 C00F C015 -2.9(10) . . . . ?
C00L C00U C010 C016 -3.5(12) . . . . ?
C00L C00U C013 C015 -3.5(12) . . . . ?
C00L C00Z C017 C016 0.4(12) . . . . ?
C00M C00I C00Y N3 -135.1(7) . . . . ?
C00M C00I C00Y C00J 111.7(8) . . . . ?
C00O N2 C00J C00R -3.3(10) . . . . ?
C00O N2 C00J C00Y -179.5(5) . . . . ?
C00O C00T C00W C00R -0.4(11) . . . . ?
C00P N3 C00S C00H -95.0(7) . . . . ?
C00P N3 C00Y C00I 56.2(7) . . . . ?
C00P N3 C00Y C00J 171.1(5) . . . . ?
C00P C00F C015 C013 -172.2(7) . . . . ?
C00Q C00H C00S N3 157.6(6) . . . . ?
C00R C00J C00Y N3 142.2(7) . . . . ?
C00R C00J C00Y C00I -104.6(8) . . . . ?
C00S N3 C00P C00F 103.0(7) . . . . ?
C00S N3 C00Y C00I -172.7(6) . . . . ?
C00S N3 C00Y C00J -57.8(7) . . . . ?
C00S C00H C00Q C012 176.3(6) . . . . ?
C00U C00L C00Z C017 -3.8(11) . . . . ?
C00U C010 C016 C017 0.0(13) . . . . ?
C00U C013 C015 C00F -1.1(12) . . . . ?
C00Y N3 C00P C00F -125.3(6) . . . . ?
C00Y N3 C00S C00H 133.4(6) . . . . ?
C00Y C00I C00M C00V -177.6(6) . . . . ?
C00Y C00J C00R C00W 175.8(6) . . . . ?
C00Z C00L C00U C010 5.3(10) . . . . ?
C00Z C00L C00U C013 -175.5(7) . . . . ?
C010 C00U C013 C015 175.7(8) . . . . ?
C010 C016 C017 C00Z 1.6(13) . . . . ?
C013 C00U C010 C016 177.3(9) . . . . ?
C015 C00F C00P N3 -169.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#
_vrf_PLAT420_mo_tkp160419_0m_a   
;
PROBLEM:  D-H Bond Without Acceptor  O10      --H10B     .     Please Check    
RESPONSE: The position of the hydrogen atom of the solvent molecule has been
calculated geometrically and fixed.
;

# end Validation Reply Form
####################################################################### 
# 
# 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_mo_tkp120118a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2113532'
loop_
_audit_author_name
_audit_author_address
'Sandip Munshi'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-10-03 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-04-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C31 H24 Cl Fe N5), 2(Cl O4), 4(C6 H6), 2(C6 H5), [+ solvents]'
_chemical_formula_sum            'C104 H90 Cl4 Fe2 N10 O8'
_chemical_formula_weight         1861.35
_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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.045(2)
_cell_length_b                   15.049(4)
_cell_length_c                   15.944(4)
_cell_angle_alpha                74.903(7)
_cell_angle_beta                 85.255(7)
_cell_angle_gamma                74.213(7)
_cell_volume                     2239.1(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3974
_cell_measurement_temperature    100.05
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1435 before and 0.1056 after correction.
The Ratio of minimum to maximum transmission is 0.6406.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1180
_diffrn_reflns_av_unetI/netI     0.1648
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16544
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.033
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_min         2.384
_diffrn_ambient_temperature      100.05
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4119
_reflns_number_total             7565
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         1.154
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0018(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.0915
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1311P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2819
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C48) = Uanis(C49) = Uanis(C46) = Uanis(C43) = Uanis(C47) = Uanis(C45)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C1A(H1A), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C38(H38), C50(H50), C52(H52)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.80141(11) 0.73625(7) 0.14877(6) 0.0297(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7182(2) 0.58321(13) 0.58724(11) 0.0373(5) Uani 1 1 d . . . . .
Cl1 Cl 0.7093(2) 0.87589(12) 0.04766(11) 0.0368(5) Uani 1 1 d . . . . .
O2 O 0.6695(6) 0.6841(3) 0.5706(4) 0.0536(16) Uani 1 1 d . . . . .
N2 N 0.9966(6) 0.7425(4) 0.2030(4) 0.0300(14) Uani 1 1 d . . . . .
O1 O 0.6113(6) 0.5429(4) 0.5704(4) 0.0512(15) Uani 1 1 d . . . . .
O3 O 0.7582(6) 0.5435(3) 0.6766(3) 0.0460(14) Uani 1 1 d . . . . .
N3 N 0.8420(6) 0.6119(4) 0.2651(4) 0.0303(14) Uani 1 1 d . . . . .
N1 N 0.6383(6) 0.6640(4) 0.1444(3) 0.0286(13) Uani 1 1 d . . . . .
N4 N 0.9513(6) 0.6216(4) 0.0968(3) 0.0289(14) Uani 1 1 d . . . . .
N5 N 0.6637(6) 0.7837(4) 0.2540(4) 0.0340(15) Uani 1 1 d . . . . .
O4 O 0.8351(6) 0.5569(4) 0.5320(4) 0.0563(16) Uani 1 1 d . . . . .
C2 C 1.0237(7) 0.6870(5) 0.2829(4) 0.0303(16) Uani 1 1 d . . . . .
C3 C 0.9930(7) 0.5398(5) 0.1567(4) 0.0304(17) Uani 1 1 d . . . . .
C4 C 0.6139(7) 0.6091(5) 0.2226(4) 0.0281(16) Uani 1 1 d . . . . .
C5 C 1.0915(7) 0.7921(4) 0.1641(4) 0.0282(16) Uani 1 1 d . . . . .
C1 C 0.6948(7) 0.6146(5) 0.2964(4) 0.0306(17) Uani 1 1 d . . . . .
C6 C 0.9137(7) 0.5230(4) 0.2395(4) 0.0299(17) Uani 1 1 d . . . . .
H6A H 0.977772 0.481122 0.286194 0.036 Uiso 1 1 calc R U . . .
H6B H 0.844381 0.489293 0.233535 0.036 Uiso 1 1 calc R U . . .
C7 C 0.6314(8) 0.7115(5) 0.3145(4) 0.0338(18) Uani 1 1 d . . . . .
C8 C 1.1373(8) 0.5594(5) 0.0020(4) 0.0307(17) Uani 1 1 d . . . . .
C9 C 1.0219(7) 0.6316(5) 0.0169(4) 0.0289(16) Uani 1 1 d . . . . .
C10 C 1.1081(7) 0.4651(5) 0.1446(5) 0.0316(17) Uani 1 1 d . . . . .
H10 H 1.135609 0.408706 0.189808 0.038 Uiso 1 1 calc R U . . .
C11 C 1.1426(7) 0.6763(5) 0.3288(4) 0.0314(17) Uani 1 1 d . . . . .
H11 H 1.158764 0.634365 0.385004 0.038 Uiso 1 1 calc R U . . .
C12 C 1.2119(7) 0.7854(5) 0.2060(5) 0.0313(17) Uani 1 1 d . . . . .
C13 C 0.5612(7) 0.6712(5) 0.0778(4) 0.0316(17) Uani 1 1 d . . . . .
H13 H 0.577328 0.710017 0.022582 0.038 Uiso 1 1 calc R U . . .
C14 C 0.9213(8) 0.6320(5) 0.3278(5) 0.0359(18) Uani 1 1 d . . . . .
H14A H 0.971640 0.571233 0.366513 0.043 Uiso 1 1 calc R U . . .
H14B H 0.856923 0.669438 0.364079 0.043 Uiso 1 1 calc R U . . .
C15 C 1.0671(8) 0.8512(5) 0.0792(5) 0.0351(18) Uani 1 1 d . . . . .
H15 H 0.985802 0.856310 0.049776 0.042 Uiso 1 1 calc R U . . .
C16 C 1.1793(8) 0.4748(5) 0.0671(4) 0.0309(17) Uani 1 1 d . . . . .
H16 H 1.256066 0.425097 0.057652 0.037 Uiso 1 1 calc R U . . .
C17 C 1.2842(8) 0.8929(5) 0.0802(5) 0.0403(19) Uani 1 1 d . . . . .
H17 H 1.349915 0.925740 0.051105 0.048 Uiso 1 1 calc R U . . .
C18 C 1.3064(8) 0.8367(5) 0.1623(5) 0.0329(17) Uani 1 1 d . . . . .
H18 H 1.388006 0.831907 0.191194 0.039 Uiso 1 1 calc R U . . .
C19 C 1.2335(8) 0.7268(5) 0.2916(5) 0.0352(18) Uani 1 1 d . . . . .
H19 H 1.312176 0.723030 0.322811 0.042 Uiso 1 1 calc R U . . .
C20 C 1.2036(8) 0.5739(5) -0.0818(5) 0.0355(18) Uani 1 1 d . . . . .
H20 H 1.281377 0.526179 -0.093684 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6055(8) 0.8725(5) 0.2622(5) 0.0366(18) Uani 1 1 d . . . . .
H21 H 0.623604 0.924823 0.218926 0.044 Uiso 1 1 calc R U . . .
C22 C 1.1596(8) 0.9009(5) 0.0391(5) 0.0387(19) Uani 1 1 d . . . . .
H22 H 1.140322 0.941681 -0.017436 0.046 Uiso 1 1 calc R U . . .
C23 C 1.0384(9) 0.7255(5) -0.1273(5) 0.0387(19) Uani 1 1 d . . . . .
H23 H 1.004225 0.781406 -0.171812 0.046 Uiso 1 1 calc R U . . .
C24 C 1.1560(9) 0.6555(5) -0.1447(5) 0.042(2) Uani 1 1 d . . . . .
H24 H 1.201414 0.665342 -0.199675 0.050 Uiso 1 1 calc R U . . .
C25 C 0.5455(7) 0.7249(6) 0.3846(4) 0.0364(18) Uani 1 1 d . . . . .
H25 H 0.526017 0.672112 0.426553 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5993(9) 0.7387(5) 0.7743(5) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.646338 0.694965 0.741373 0.054 Uiso 1 1 calc R U . . .
C27 C 0.9736(8) 0.7150(5) -0.0491(4) 0.0345(18) Uani 1 1 d . . . . .
H27 H 0.895873 0.763574 -0.038623 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4359(8) 0.5663(5) 0.1664(5) 0.0375(18) Uani 1 1 d . . . . .
H28 H 0.367489 0.531895 0.173509 0.045 Uiso 1 1 calc R U . . .
C29 C 0.5201(8) 0.8900(5) 0.3316(5) 0.041(2) Uani 1 1 d . . . . .
H29 H 0.483160 0.953455 0.337005 0.049 Uiso 1 1 calc R U . . .
C30 C 0.5141(8) 0.5594(5) 0.2356(5) 0.0375(18) Uani 1 1 d . . . . .
H30 H 0.499710 0.521050 0.291463 0.045 Uiso 1 1 calc R U . . .
C31 C 0.4889(9) 0.8161(6) 0.3924(5) 0.044(2) Uani 1 1 d . . . . .
H31 H 0.428535 0.827610 0.439694 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4578(8) 0.6238(5) 0.0862(5) 0.0374(18) Uani 1 1 d . . . . .
H32 H 0.403238 0.630856 0.037773 0.045 Uiso 1 1 calc R U . . .
C33 C 0.2521(9) 0.6481(6) 0.5669(5) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.321536 0.601693 0.546052 0.057 Uiso 1 1 calc R U . . .
C34 C 0.1140(10) 0.6494(6) 0.5648(5) 0.046(2) Uani 1 1 d . . . . .
H34 H 0.089761 0.603308 0.542442 0.055 Uiso 1 1 calc R U . . .
C35 C 0.5946(10) 0.8658(6) 0.8377(5) 0.051(2) Uani 1 1 d . . . . .
H35 H 0.639101 0.909712 0.848802 0.062 Uiso 1 1 calc R U . . .
C36 C 0.0130(9) 0.7146(6) 0.5939(5) 0.048(2) Uani 1 1 d . . . . .
H36 H -0.081103 0.713946 0.592353 0.058 Uiso 1 1 calc R U . . .
C37 C 0.4644(10) 0.8660(6) 0.8699(6) 0.055(2) Uani 1 1 d . . . . .
H37 H 0.417393 0.910448 0.902197 0.066 Uiso 1 1 calc R U . . .
C39 C 0.2872(10) 0.7133(7) 0.5987(6) 0.054(2) Uani 1 1 d . . . . .
H39 H 0.381782 0.712344 0.600982 0.065 Uiso 1 1 calc R U . . .
C40 C 0.1850(12) 0.7819(6) 0.6283(5) 0.060(3) Uani 1 1 d . . . . .
H40 H 0.209396 0.828401 0.650047 0.072 Uiso 1 1 calc R U . . .
C1A C 0.6627(9) 0.8029(6) 0.7894(5) 0.052(2) Uani 1 1 d . . . . .
H1A H 0.752930 0.803991 0.766740 0.062 Uiso 1 1 calc R U . . .
C41 C 0.4696(10) 0.7369(6) 0.8059(6) 0.060(3) Uani 1 1 d . . . . .
H41 H 0.425779 0.692684 0.794677 0.072 Uiso 1 1 calc R U . . .
C42 C 0.0475(11) 0.7819(6) 0.6257(5) 0.054(2) Uani 1 1 d . . . . .
H42 H -0.022953 0.828299 0.645845 0.065 Uiso 1 1 calc R U . . .
C43 C 1.1121(11) 0.9506(7) 0.3711(7) 0.0718(12) Uani 1 1 d . . . . .
H43 H 1.177021 0.940430 0.415000 0.086 Uiso 1 1 calc R U . . .
C44 C 0.4022(11) 0.8005(7) 0.8546(6) 0.064(3) Uani 1 1 d . . . . .
H44 H 0.312386 0.799013 0.877620 0.076 Uiso 1 1 calc R U . . .
C45 C 1.0406(11) 1.0153(7) 0.2239(7) 0.0718(12) Uani 1 1 d . . . . .
H45 H 1.056726 1.049253 0.166432 0.086 Uiso 1 1 calc R U . . .
C46 C 0.9986(11) 0.9171(7) 0.3896(7) 0.0718(12) Uani 1 1 d . . . . .
H46 H 0.982571 0.883361 0.447160 0.086 Uiso 1 1 calc R U . . .
C47 C 1.1319(11) 0.9998(7) 0.2874(7) 0.0718(12) Uani 1 1 d . . . . .
H47 H 1.211643 1.023426 0.273688 0.086 Uiso 1 1 calc R U . . .
C48 C 0.9268(11) 0.9824(7) 0.2427(7) 0.0718(12) Uani 1 1 d . . . . .
H48 H 0.861240 0.994347 0.198839 0.086 Uiso 1 1 calc R U . . .
C49 C 0.9058(11) 0.9319(7) 0.3251(7) 0.0718(12) Uani 1 1 d . . . . .
H49 H 0.827137 0.906870 0.337888 0.086 Uiso 1 1 calc R U . . .
C38 C 0.5101(11) 1.0799(6) 0.4388(5) 0.053(2) Uani 1 1 d . . . . .
H38 H 0.515393 1.136001 0.395804 0.064 Uiso 1 1 calc R U . . .
C50 C 0.3843(10) 1.0662(6) 0.4676(6) 0.054(2) Uani 1 1 d . . . . .
H50 H 0.302842 1.113198 0.444753 0.065 Uiso 1 1 calc R U . . .
C52 C 0.3729(10) 0.9851(7) 0.5297(6) 0.053(2) Uani 1 1 d . . . . .
H52 H 0.284797 0.975543 0.549459 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.3011(19) . ?
Fe1 N2 2.241(6) . ?
Fe1 N3 2.239(5) . ?
Fe1 N1 2.214(5) . ?
Fe1 N4 2.249(6) . ?
Fe1 N5 2.223(6) . ?
Cl2 O2 1.422(5) . ?
Cl2 O1 1.442(5) . ?
Cl2 O3 1.439(5) . ?
Cl2 O4 1.438(6) . ?
N2 C2 1.331(8) . ?
N2 C5 1.378(8) . ?
N3 C1 1.514(9) . ?
N3 C6 1.479(8) . ?
N3 C14 1.464(9) . ?
N1 C4 1.350(8) . ?
N1 C13 1.330(8) . ?
N4 C3 1.333(8) . ?
N4 C9 1.398(9) . ?
N5 C7 1.346(9) . ?
N5 C21 1.340(9) . ?
C2 C11 1.402(9) . ?
C2 C14 1.513(9) . ?
C3 C6 1.485(9) . ?
C3 C10 1.417(10) . ?
C4 C1 1.515(9) . ?
C4 C30 1.379(9) . ?
C5 C12 1.397(9) . ?
C5 C15 1.411(9) . ?
C1 C7 1.516(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C25 1.377(10) . ?
C8 C9 1.409(10) . ?
C8 C16 1.403(9) . ?
C8 C20 1.434(10) . ?
C9 C27 1.408(9) . ?
C10 H10 0.9500 . ?
C10 C16 1.370(10) . ?
C11 H11 0.9500 . ?
C11 C19 1.347(9) . ?
C12 C18 1.411(9) . ?
C12 C19 1.415(10) . ?
C13 H13 0.9500 . ?
C13 C32 1.391(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C22 1.365(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.360(10) . ?
C17 C22 1.422(10) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C24 1.364(10) . ?
C21 H21 0.9500 . ?
C21 C29 1.379(11) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.415(11) . ?
C23 C27 1.350(10) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C31 1.369(10) . ?
C26 H26 0.9500 . ?
C26 C1A 1.371(11) . ?
C26 C41 1.362(12) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C30 1.373(10) . ?
C28 C32 1.384(10) . ?
C29 H29 0.9500 . ?
C29 C31 1.361(10) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.385(11) . ?
C33 C39 1.350(11) . ?
C34 H34 0.9500 . ?
C34 C36 1.351(11) . ?
C35 H35 0.9500 . ?
C35 C37 1.365(12) . ?
C35 C1A 1.377(12) . ?
C36 H36 0.9500 . ?
C36 C42 1.375(12) . ?
C37 H37 0.9500 . ?
C37 C44 1.381(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(13) . ?
C40 H40 0.9500 . ?
C40 C42 1.386(13) . ?
C1A H1A 0.9500 . ?
C41 H41 0.9500 . ?
C41 C44 1.387(12) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C46 1.349(13) . ?
C43 C47 1.376(14) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C47 1.353(13) . ?
C45 C48 1.348(13) . ?
C46 H46 0.9500 . ?
C46 C49 1.381(14) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.366(14) . ?
C49 H49 0.9500 . ?
C38 H38 0.9500 . ?
C38 C50 1.359(13) . ?
C38 C52 1.345(12) 2_676 ?
C50 H50 0.9500 . ?
C50 C52 1.382(12) . ?
C52 H52 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 Cl1 110.51(15) . . ?
N2 Fe1 N4 81.4(2) . . ?
N3 Fe1 Cl1 165.70(17) . . ?
N3 Fe1 N2 76.2(2) . . ?
N3 Fe1 N4 77.1(2) . . ?
N1 Fe1 Cl1 97.66(15) . . ?
N1 Fe1 N2 151.8(2) . . ?
N1 Fe1 N3 75.9(2) . . ?
N1 Fe1 N4 88.1(2) . . ?
N1 Fe1 N5 81.2(2) . . ?
N4 Fe1 Cl1 115.82(14) . . ?
N5 Fe1 Cl1 92.47(16) . . ?
N5 Fe1 N2 95.4(2) . . ?
N5 Fe1 N3 74.1(2) . . ?
N5 Fe1 N4 150.9(2) . . ?
O2 Cl2 O1 110.4(3) . . ?
O2 Cl2 O3 109.9(3) . . ?
O2 Cl2 O4 110.5(4) . . ?
O3 Cl2 O1 108.6(3) . . ?
O4 Cl2 O1 108.0(4) . . ?
O4 Cl2 O3 109.2(3) . . ?
C2 N2 Fe1 113.5(4) . . ?
C2 N2 C5 117.5(6) . . ?
C5 N2 Fe1 129.0(4) . . ?
C1 N3 Fe1 99.7(4) . . ?
C6 N3 Fe1 110.8(4) . . ?
C6 N3 C1 113.0(5) . . ?
C14 N3 Fe1 108.8(4) . . ?
C14 N3 C1 111.7(5) . . ?
C14 N3 C6 112.2(6) . . ?
C4 N1 Fe1 112.6(4) . . ?
C13 N1 Fe1 129.0(5) . . ?
C13 N1 C4 118.3(6) . . ?
C3 N4 Fe1 113.4(4) . . ?
C3 N4 C9 117.7(6) . . ?
C9 N4 Fe1 127.8(4) . . ?
C7 N5 Fe1 113.3(5) . . ?
C21 N5 Fe1 129.0(5) . . ?
C21 N5 C7 117.5(7) . . ?
N2 C2 C11 123.8(6) . . ?
N2 C2 C14 118.8(6) . . ?
C11 C2 C14 117.4(6) . . ?
N4 C3 C6 119.4(6) . . ?
N4 C3 C10 123.3(6) . . ?
C10 C3 C6 117.2(6) . . ?
N1 C4 C1 114.4(6) . . ?
N1 C4 C30 122.6(6) . . ?
C30 C4 C1 122.7(6) . . ?
N2 C5 C12 121.9(6) . . ?
N2 C5 C15 119.2(6) . . ?
C12 C5 C15 118.8(6) . . ?
C4 C1 N3 108.4(5) . . ?
C4 C1 C7 106.7(5) . . ?
C7 C1 N3 107.3(5) . . ?
N3 C6 H6A 108.9 . . ?
N3 C6 H6B 108.9 . . ?
C3 C6 N3 113.1(5) . . ?
C3 C6 H6A 108.9 . . ?
C3 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
N5 C7 C1 113.6(6) . . ?
N5 C7 C25 123.0(7) . . ?
C25 C7 C1 123.4(7) . . ?
C9 C8 C20 118.0(6) . . ?
C16 C8 C9 119.6(6) . . ?
C16 C8 C20 122.4(7) . . ?
N4 C9 C8 121.0(6) . . ?
N4 C9 C27 118.5(6) . . ?
C8 C9 C27 120.5(6) . . ?
C3 C10 H10 120.3 . . ?
C16 C10 C3 119.4(6) . . ?
C16 C10 H10 120.3 . . ?
C2 C11 H11 120.6 . . ?
C19 C11 C2 118.7(6) . . ?
C19 C11 H11 120.6 . . ?
C5 C12 C18 119.4(6) . . ?
C5 C12 C19 117.9(6) . . ?
C19 C12 C18 122.7(7) . . ?
N1 C13 H13 118.9 . . ?
N1 C13 C32 122.3(6) . . ?
C32 C13 H13 118.9 . . ?
N3 C14 C2 111.6(6) . . ?
N3 C14 H14A 109.3 . . ?
N3 C14 H14B 109.3 . . ?
C2 C14 H14A 109.3 . . ?
C2 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C5 C15 H15 119.8 . . ?
C22 C15 C5 120.4(7) . . ?
C22 C15 H15 119.8 . . ?
C8 C16 H16 120.5 . . ?
C10 C16 C8 119.0(7) . . ?
C10 C16 H16 120.5 . . ?
C18 C17 H17 121.0 . . ?
C18 C17 C22 117.9(7) . . ?
C22 C17 H17 121.0 . . ?
C12 C18 H18 119.0 . . ?
C17 C18 C12 122.1(7) . . ?
C17 C18 H18 119.0 . . ?
C11 C19 C12 120.1(7) . . ?
C11 C19 H19 119.9 . . ?
C12 C19 H19 119.9 . . ?
C8 C20 H20 119.7 . . ?
C24 C20 C8 120.6(7) . . ?
C24 C20 H20 119.7 . . ?
N5 C21 H21 119.1 . . ?
N5 C21 C29 121.8(7) . . ?
C29 C21 H21 119.1 . . ?
C15 C22 C17 121.4(7) . . ?
C15 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C24 C23 H23 119.1 . . ?
C27 C23 H23 119.1 . . ?
C27 C23 C24 121.8(7) . . ?
C20 C24 C23 119.5(7) . . ?
C20 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C7 C25 H25 120.8 . . ?
C31 C25 C7 118.4(7) . . ?
C31 C25 H25 120.8 . . ?
C1A C26 H26 119.6 . . ?
C41 C26 H26 119.6 . . ?
C41 C26 C1A 120.9(9) . . ?
C9 C27 H27 120.2 . . ?
C23 C27 C9 119.5(7) . . ?
C23 C27 H27 120.2 . . ?
C30 C28 H28 120.4 . . ?
C32 C28 H28 120.4 . . ?
C32 C28 C30 119.3(7) . . ?
C21 C29 H29 120.1 . . ?
C31 C29 C21 119.8(7) . . ?
C31 C29 H29 120.1 . . ?
C4 C30 H30 120.6 . . ?
C28 C30 C4 118.8(7) . . ?
C28 C30 H30 120.6 . . ?
C25 C31 H31 120.4 . . ?
C29 C31 C25 119.3(8) . . ?
C29 C31 H31 120.4 . . ?
C13 C32 H32 120.7 . . ?
C28 C32 C13 118.7(7) . . ?
C28 C32 H32 120.7 . . ?
C34 C33 H33 120.3 . . ?
C39 C33 H33 120.3 . . ?
C39 C33 C34 119.5(9) . . ?
C33 C34 H34 119.2 . . ?
C36 C34 C33 121.6(8) . . ?
C36 C34 H34 119.2 . . ?
C37 C35 H35 119.4 . . ?
C37 C35 C1A 121.1(8) . . ?
C1A C35 H35 119.4 . . ?
C34 C36 H36 120.3 . . ?
C34 C36 C42 119.4(8) . . ?
C42 C36 H36 120.3 . . ?
C35 C37 H37 120.6 . . ?
C35 C37 C44 118.7(9) . . ?
C44 C37 H37 120.6 . . ?
C33 C39 H39 119.9 . . ?
C33 C39 C40 120.1(9) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C42 119.4(8) . . ?
C42 C40 H40 120.3 . . ?
C26 C1A C35 119.4(8) . . ?
C26 C1A H1A 120.3 . . ?
C35 C1A H1A 120.3 . . ?
C26 C41 H41 120.4 . . ?
C26 C41 C44 119.1(9) . . ?
C44 C41 H41 120.4 . . ?
C36 C42 C40 120.0(9) . . ?
C36 C42 H42 120.0 . . ?
C40 C42 H42 120.0 . . ?
C46 C43 H43 120.7 . . ?
C46 C43 C47 118.5(11) . . ?
C47 C43 H43 120.7 . . ?
C37 C44 C41 120.7(9) . . ?
C37 C44 H44 119.6 . . ?
C41 C44 H44 119.6 . . ?
C47 C45 H45 120.2 . . ?
C48 C45 H45 120.2 . . ?
C48 C45 C47 119.5(11) . . ?
C43 C46 H46 120.0 . . ?
C43 C46 C49 120.1(11) . . ?
C49 C46 H46 120.0 . . ?
C43 C47 H47 119.1 . . ?
C45 C47 C43 121.8(11) . . ?
C45 C47 H47 119.1 . . ?
C45 C48 H48 120.0 . . ?
C45 C48 C49 120.0(11) . . ?
C49 C48 H48 120.0 . . ?
C46 C49 H49 119.9 . . ?
C48 C49 C46 120.1(11) . . ?
C48 C49 H49 119.9 . . ?
C50 C38 H38 119.6 . . ?
C52 C38 H38 119.6 2_676 . ?
C52 C38 C50 120.8(8) 2_676 . ?
C38 C50 H50 119.5 . . ?
C38 C50 C52 121.1(8) . . ?
C52 C50 H50 119.5 . . ?
C38 C52 C50 118.1(9) 2_676 . ?
C38 C52 H52 120.9 2_676 . ?
C50 C52 H52 120.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C11 177.5(5) . . . . ?
Fe1 N2 C2 C14 -2.7(8) . . . . ?
Fe1 N2 C5 C12 -177.4(5) . . . . ?
Fe1 N2 C5 C15 2.2(9) . . . . ?
Fe1 N3 C1 C4 56.2(5) . . . . ?
Fe1 N3 C1 C7 -58.6(5) . . . . ?
Fe1 N3 C6 C3 24.8(7) . . . . ?
Fe1 N3 C14 C2 -36.1(7) . . . . ?
Fe1 N1 C4 C1 4.2(7) . . . . ?
Fe1 N1 C4 C30 178.3(5) . . . . ?
Fe1 N1 C13 C32 -177.2(5) . . . . ?
Fe1 N4 C3 C6 16.4(7) . . . . ?
Fe1 N4 C3 C10 -165.8(5) . . . . ?
Fe1 N4 C9 C8 163.8(5) . . . . ?
Fe1 N4 C9 C27 -17.2(8) . . . . ?
Fe1 N5 C7 C1 -0.7(7) . . . . ?
Fe1 N5 C7 C25 -178.9(5) . . . . ?
Fe1 N5 C21 C29 179.0(5) . . . . ?
N2 C2 C11 C19 1.9(11) . . . . ?
N2 C2 C14 N3 27.1(9) . . . . ?
N2 C5 C12 C18 179.0(6) . . . . ?
N2 C5 C12 C19 -1.2(10) . . . . ?
N2 C5 C15 C22 -179.8(6) . . . . ?
N3 C1 C7 N5 41.7(7) . . . . ?
N3 C1 C7 C25 -140.1(6) . . . . ?
N1 C4 C1 N3 -43.0(8) . . . . ?
N1 C4 C1 C7 72.2(7) . . . . ?
N1 C4 C30 C28 -0.4(11) . . . . ?
N1 C13 C32 C28 -0.9(11) . . . . ?
N4 C3 C6 N3 -28.5(9) . . . . ?
N4 C3 C10 C16 -1.8(10) . . . . ?
N4 C9 C27 C23 -178.8(6) . . . . ?
N5 C7 C25 C31 1.0(10) . . . . ?
N5 C21 C29 C31 -2.5(11) . . . . ?
C2 N2 C5 C12 -0.1(10) . . . . ?
C2 N2 C5 C15 179.5(6) . . . . ?
C2 C11 C19 C12 -3.2(10) . . . . ?
C3 N4 C9 C8 -3.1(9) . . . . ?
C3 N4 C9 C27 176.0(6) . . . . ?
C3 C10 C16 C8 0.8(10) . . . . ?
C4 N1 C13 C32 -0.4(10) . . . . ?
C4 C1 C7 N5 -74.2(7) . . . . ?
C4 C1 C7 C25 104.0(7) . . . . ?
C5 N2 C2 C11 -0.2(10) . . . . ?
C5 N2 C2 C14 179.6(6) . . . . ?
C5 C12 C18 C17 -0.1(11) . . . . ?
C5 C12 C19 C11 2.9(10) . . . . ?
C5 C15 C22 C17 1.8(11) . . . . ?
C1 N3 C6 C3 135.7(6) . . . . ?
C1 N3 C14 C2 -145.2(6) . . . . ?
C1 C4 C30 C28 173.3(7) . . . . ?
C1 C7 C25 C31 -177.0(6) . . . . ?
C6 N3 C1 C4 -61.4(7) . . . . ?
C6 N3 C1 C7 -176.2(5) . . . . ?
C6 N3 C14 C2 86.7(7) . . . . ?
C6 C3 C10 C16 176.0(6) . . . . ?
C7 N5 C21 C29 2.7(10) . . . . ?
C7 C25 C31 C29 -0.7(11) . . . . ?
C8 C9 C27 C23 0.2(10) . . . . ?
C8 C20 C24 C23 -1.3(10) . . . . ?
C9 N4 C3 C6 -174.8(6) . . . . ?
C9 N4 C3 C10 2.9(9) . . . . ?
C9 C8 C16 C10 -1.0(10) . . . . ?
C9 C8 C20 C24 0.3(10) . . . . ?
C10 C3 C6 N3 153.6(6) . . . . ?
C11 C2 C14 N3 -153.1(6) . . . . ?
C12 C5 C15 C22 -0.2(11) . . . . ?
C13 N1 C4 C1 -173.1(6) . . . . ?
C13 N1 C4 C30 1.1(10) . . . . ?
C14 N3 C1 C4 171.0(5) . . . . ?
C14 N3 C1 C7 56.1(7) . . . . ?
C14 N3 C6 C3 -96.9(7) . . . . ?
C14 C2 C11 C19 -177.9(6) . . . . ?
C15 C5 C12 C18 -0.6(10) . . . . ?
C15 C5 C12 C19 179.2(6) . . . . ?
C16 C8 C9 N4 2.2(10) . . . . ?
C16 C8 C9 C27 -176.8(6) . . . . ?
C16 C8 C20 C24 177.3(7) . . . . ?
C18 C12 C19 C11 -177.3(6) . . . . ?
C18 C17 C22 C15 -2.4(11) . . . . ?
C19 C12 C18 C17 -179.9(7) . . . . ?
C20 C8 C9 N4 179.3(6) . . . . ?
C20 C8 C9 C27 0.3(10) . . . . ?
C20 C8 C16 C10 -178.0(6) . . . . ?
C21 N5 C7 C1 176.2(6) . . . . ?
C21 N5 C7 C25 -2.0(10) . . . . ?
C21 C29 C31 C25 1.4(11) . . . . ?
C22 C17 C18 C12 1.6(11) . . . . ?
C24 C23 C27 C9 -1.2(11) . . . . ?
C26 C41 C44 C37 1.0(13) . . . . ?
C27 C23 C24 C20 1.8(11) . . . . ?
C30 C4 C1 N3 142.8(7) . . . . ?
C30 C4 C1 C7 -102.0(7) . . . . ?
C30 C28 C32 C13 1.6(11) . . . . ?
C32 C28 C30 C4 -1.0(11) . . . . ?
C33 C34 C36 C42 0.5(11) . . . . ?
C33 C39 C40 C42 0.8(12) . . . . ?
C34 C33 C39 C40 -0.8(12) . . . . ?
C34 C36 C42 C40 -0.5(12) . . . . ?
C35 C37 C44 C41 -1.3(13) . . . . ?
C37 C35 C1A C26 -0.8(12) . . . . ?
C39 C33 C34 C36 0.1(12) . . . . ?
C39 C40 C42 C36 -0.2(12) . . . . ?
C1A C26 C41 C44 -0.6(13) . . . . ?
C1A C35 C37 C44 1.2(13) . . . . ?
C41 C26 C1A C35 0.5(12) . . . . ?
C43 C46 C49 C48 -1.6(15) . . . . ?
C45 C48 C49 C46 2.1(15) . . . . ?
C46 C43 C47 C45 0.2(15) . . . . ?
C47 C43 C46 C49 0.5(15) . . . . ?
C47 C45 C48 C49 -1.4(15) . . . . ?
C48 C45 C47 C43 0.3(15) . . . . ?
C38 C50 C52 C38 0.4(14) . . . 2_676 ?
C52 C38 C50 C52 -0.4(14) 2_676 . . . ?

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

data_mkh267
_database_code_depnum_ccdc_archive 'CCDC 2113533'
loop_
_audit_author_name
_audit_author_address
'Matti Haukka'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-10-03 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H27 Fe N5 O, 2(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C33 H31 F6 Fe N5 O9 S2'
_chemical_formula_weight         875.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.0414(10)
_cell_length_b                   13.1870(9)
_cell_length_c                   21.1873(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.150(8)
_cell_angle_gamma                90
_cell_volume                     3634.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2693
_cell_measurement_theta_min      3.9460
_cell_measurement_theta_max      75.5860

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    5.230
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6025
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker, 2012)
Additional spherical absorption correction applied with mu*r =  0.2000
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            23307
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.398
_diffrn_reflns_theta_max         77.031
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7632
_reflns_number_gt                5140
_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       
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0839P)²+2.9722P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7632
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1945
_refine_ls_wR_factor_gt          0.1652
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.23113(5) 0.29176(5) 0.48306(3) 0.02745(18) Uani 1 1 d . . . . .
N1 N 0.3850(3) 0.2328(3) 0.4646(2) 0.0305(8) Uani 1 1 d . . . . .
N2 N 0.1702(3) 0.1474(3) 0.4437(2) 0.0292(8) Uani 1 1 d . . . . .
N3 N 0.0829(3) 0.3680(3) 0.4565(2) 0.0299(8) Uani 1 1 d . . . . .
N4 N 0.2946(3) 0.4472(3) 0.47446(19) 0.0287(8) Uani 1 1 d . . . . .
N5 N 0.2334(3) 0.3180(3) 0.38080(18) 0.0289(8) Uani 1 1 d . . . . .
O9 O 0.2103(3) 0.3040(3) 0.57742(17) 0.0365(7) Uani 1 1 d . . . . .
H9A H 0.2466 0.3458 0.5985 0.055 Uiso 1 1 d R U . . .
H9B H 0.1585 0.2908 0.5971 0.055 Uiso 1 1 d R U . . .
C1 C 0.4522(3) 0.1784(3) 0.5054(2) 0.0307(9) Uani 1 1 d . . . . .
C2 C 0.4333(3) 0.1693(4) 0.5690(3) 0.0369(10) Uani 1 1 d . . . . .
H2 H 0.3729 0.1984 0.5839 0.044 Uiso 1 1 calc R U . . .
C3 C 0.5015(4) 0.1186(4) 0.6104(3) 0.0379(10) Uani 1 1 d . . . . .
H3 H 0.4889 0.1146 0.6539 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5900(4) 0.0724(4) 0.5886(3) 0.0396(11) Uani 1 1 d . . . . .
H4 H 0.6357 0.0358 0.6172 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6099(4) 0.0802(4) 0.5269(3) 0.0380(11) Uani 1 1 d . . . . .
H5 H 0.6697 0.0491 0.5127 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5427(3) 0.1342(3) 0.4833(2) 0.0330(10) Uani 1 1 d . . . . .
C7 C 0.5634(4) 0.1479(4) 0.4201(3) 0.0376(11) Uani 1 1 d . . . . .
H7 H 0.6231 0.1184 0.4046 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4977(3) 0.2036(4) 0.3807(2) 0.0329(9) Uani 1 1 d . . . . .
H8 H 0.5117 0.2146 0.3379 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4080(3) 0.2448(3) 0.4053(2) 0.0305(9) Uani 1 1 d . . . . .
C10 C 0.3406(3) 0.3120(4) 0.3627(2) 0.0332(10) Uani 1 1 d . . . . .
H10A H 0.3703 0.3811 0.3633 0.040 Uiso 1 1 calc R U . . .
H10B H 0.3403 0.2862 0.3188 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1667(3) 0.2433(3) 0.3449(2) 0.0314(9) Uani 1 1 d . . . . .
H11A H 0.1963 0.2280 0.3042 0.038 Uiso 1 1 calc R U . . .
H11B H 0.0977 0.2732 0.3353 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1562(3) 0.1458(3) 0.3816(2) 0.0303(9) Uani 1 1 d . . . . .
C13 C 0.1268(3) 0.0581(4) 0.3462(3) 0.0360(10) Uani 1 1 d . . . . .
H13 H 0.1182 0.0612 0.3014 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1111(4) -0.0301(4) 0.3766(3) 0.0400(11) Uani 1 1 d . . . . .
H14 H 0.0921 -0.0897 0.3533 0.048 Uiso 1 1 calc R U . . .
C15 C 0.1232(4) -0.0324(4) 0.4436(3) 0.0362(10) Uani 1 1 d . . . . .
C16 C 0.1103(4) -0.1214(4) 0.4789(3) 0.0456(13) Uani 1 1 d . . . . .
H16 H 0.0926 -0.1829 0.4575 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1229(4) -0.1207(4) 0.5436(3) 0.0441(12) Uani 1 1 d . . . . .
H17 H 0.1114 -0.1807 0.5669 0.053 Uiso 1 1 calc R U . . .
C18 C 0.1525(4) -0.0317(4) 0.5754(3) 0.0403(11) Uani 1 1 d . . . . .
H18 H 0.1611 -0.0317 0.6203 0.048 Uiso 1 1 calc R U . . .
C19 C 0.1695(3) 0.0567(4) 0.5424(2) 0.0338(10) Uani 1 1 d . . . . .
H19 H 0.1918 0.1162 0.5647 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1540(3) 0.0584(3) 0.4766(2) 0.0321(9) Uani 1 1 d . . . . .
C21 C 0.1912(3) 0.4240(3) 0.3761(2) 0.0305(9) Uani 1 1 d . . . . .
H21 H 0.1876 0.4498 0.3316 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2583(3) 0.4909(3) 0.4205(2) 0.0296(9) Uani 1 1 d . . . . .
C23 C 0.2788(4) 0.5911(4) 0.4056(3) 0.0371(10) Uani 1 1 d . . . . .
H23 H 0.2514 0.6204 0.3671 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3401(4) 0.6467(4) 0.4487(3) 0.0399(11) Uani 1 1 d . . . . .
H24 H 0.3558 0.7155 0.4400 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3784(4) 0.6019(4) 0.5044(3) 0.0382(11) Uani 1 1 d . . . . .
H25 H 0.4212 0.6392 0.5342 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3536(3) 0.5020(4) 0.5161(2) 0.0332(10) Uani 1 1 d . . . . .
H26 H 0.3791 0.4715 0.5547 0.040 Uiso 1 1 calc R U . . .
C27 C 0.0854(3) 0.4199(3) 0.4021(2) 0.0321(9) Uani 1 1 d . . . . .
C28 C -0.0010(4) 0.4658(4) 0.3720(3) 0.0364(10) Uani 1 1 d . . . . .
H28 H 0.0031 0.5022 0.3336 0.044 Uiso 1 1 calc R U . . .
C29 C -0.0931(4) 0.4564(4) 0.4000(3) 0.0423(12) Uani 1 1 d . . . . .
H29 H -0.1540 0.4855 0.3804 0.051 Uiso 1 1 calc R U . . .
C30 C -0.0966(4) 0.4051(4) 0.4563(3) 0.0414(12) Uani 1 1 d . . . . .
H30 H -0.1593 0.3988 0.4761 0.050 Uiso 1 1 calc R U . . .
C31 C -0.0068(3) 0.3626(4) 0.4837(3) 0.0338(10) Uani 1 1 d . . . . .
H31 H -0.0089 0.3285 0.5231 0.041 Uiso 1 1 calc R U . . .
S1 S 0.36427(9) 0.38497(9) 0.71779(6) 0.0363(3) Uani 1 1 d . . . . .
F1 F 0.5545(3) 0.4275(4) 0.7577(2) 0.0698(12) Uani 1 1 d . . . . .
F2 F 0.5243(3) 0.4370(4) 0.6574(2) 0.0743(12) Uani 1 1 d . . . . .
F3 F 0.4694(3) 0.5534(3) 0.7165(2) 0.0661(10) Uani 1 1 d . . . . .
O1 O 0.3309(3) 0.4157(3) 0.77756(19) 0.0452(9) Uani 1 1 d . . . . .
O2 O 0.3927(3) 0.2801(3) 0.7132(2) 0.0512(10) Uani 1 1 d . . . . .
O3 O 0.3035(3) 0.4238(3) 0.66286(19) 0.0446(9) Uani 1 1 d . . . . .
C32 C 0.4843(4) 0.4535(5) 0.7123(3) 0.0503(14) Uani 1 1 d . . . . .
S2 S -0.14149(9) 0.18039(10) 0.25929(7) 0.0414(3) Uani 1 1 d . . . . .
F4 F -0.3089(3) 0.2706(3) 0.2129(2) 0.0793(14) Uani 1 1 d . . . . .
F5 F -0.2848(3) 0.2754(4) 0.3143(2) 0.0759(12) Uani 1 1 d . . . . .
F6 F -0.1958(4) 0.3700(3) 0.2580(2) 0.0758(13) Uani 1 1 d . . . . .
O4 O -0.0729(3) 0.2028(4) 0.3137(2) 0.0548(11) Uani 1 1 d . . . . .
O5 O -0.0998(4) 0.1954(4) 0.1988(2) 0.0647(13) Uani 1 1 d . . . . .
O6 O -0.2006(3) 0.0893(3) 0.2617(2) 0.0564(11) Uani 1 1 d . . . . .
C33 C -0.2381(5) 0.2800(5) 0.2612(3) 0.0504(14) Uani 1 1 d . . . . .
O7 O 0.2260(4) 0.3768(3) 0.2154(2) 0.0578(11) Uani 1 1 d G . . . .
H7A H 0.2359 0.4401 0.2115 0.087 Uiso 1 1 d G U . . .
H7B H 0.2834 0.3459 0.2163 0.087 Uiso 1 1 d G U . . .
O8 O 0.0719(3) 0.2293(3) 0.6467(2) 0.0526(10) Uani 1 1 d G . . . .
H8A H 0.1144 0.2022 0.6740 0.079 Uiso 1 1 d G U . . .
H8B H 0.0272 0.2624 0.6655 0.079 Uiso 1 1 d G U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O9 2.043(4) . yes
Fe1 N5 2.197(4) . yes
Fe1 N2 2.204(4) . yes
Fe1 N1 2.213(4) . yes
Fe1 N3 2.215(4) . yes
Fe1 N4 2.223(4) . yes
N1 C9 1.323(7) . ?
N1 C1 1.386(6) . ?
N2 C12 1.316(7) . ?
N2 C20 1.389(6) . ?
N3 C27 1.343(7) . ?
N3 C31 1.343(6) . ?
N4 C22 1.337(6) . ?
N4 C26 1.340(6) . ?
N5 C10 1.479(6) . ?
N5 C11 1.487(6) . ?
N5 C21 1.502(6) . ?
O9 H9A 0.8337 . ?
O9 H9B 0.8368 . ?
C1 C2 1.391(8) . ?
C1 C6 1.425(6) . ?
C2 C3 1.376(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.353(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(8) . ?
C7 C8 1.367(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.503(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.513(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.416(6) . ?
C13 C14 1.352(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.417(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(7) . ?
C15 C20 1.429(7) . ?
C16 C17 1.369(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(7) . ?
C19 H19 0.9500 . ?
C21 C22 1.519(6) . ?
C21 C27 1.524(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.389(7) . ?
C23 C24 1.379(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.393(6) . ?
C28 C29 1.383(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
S1 O1 1.427(4) . ?
S1 O2 1.437(4) . ?
S1 O3 1.453(4) . ?
S1 C32 1.819(6) . ?
F1 C32 1.324(7) . ?
F2 C32 1.327(8) . ?
F3 C32 1.336(8) . ?
S2 O6 1.430(4) . ?
S2 O4 1.438(4) . ?
S2 O5 1.442(5) . ?
S2 C33 1.823(6) . ?
F4 C33 1.334(7) . ?
F5 C33 1.318(8) . ?
F6 C33 1.313(8) . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8505 . ?
O8 H8A 0.8498 . ?
O8 H8B 0.8501 . ?

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
O9 Fe1 N5 164.75(14) . . ?
O9 Fe1 N2 111.66(15) . . ?
N5 Fe1 N2 78.06(15) . . ?
O9 Fe1 N1 112.76(15) . . ?
N5 Fe1 N1 78.72(15) . . ?
N2 Fe1 N1 86.34(13) . . ?
O9 Fe1 N3 92.13(15) . . ?
N5 Fe1 N3 75.62(15) . . ?
N2 Fe1 N3 90.69(13) . . ?
N1 Fe1 N3 154.22(16) . . ?
O9 Fe1 N4 94.80(15) . . ?
N5 Fe1 N4 75.05(15) . . ?
N2 Fe1 N4 153.10(16) . . ?
N1 Fe1 N4 87.79(13) . . ?
N3 Fe1 N4 83.36(13) . . ?
C9 N1 C1 118.6(4) . . ?
C9 N1 Fe1 113.3(3) . . ?
C1 N1 Fe1 127.8(3) . . ?
C12 N2 C20 118.3(4) . . ?
C12 N2 Fe1 114.3(3) . . ?
C20 N2 Fe1 127.1(3) . . ?
C27 N3 C31 118.1(4) . . ?
C27 N3 Fe1 112.0(3) . . ?
C31 N3 Fe1 129.7(3) . . ?
C22 N4 C26 118.8(4) . . ?
C22 N4 Fe1 110.9(3) . . ?
C26 N4 Fe1 130.0(3) . . ?
C10 N5 C11 111.1(4) . . ?
C10 N5 C21 112.4(4) . . ?
C11 N5 C21 112.7(3) . . ?
C10 N5 Fe1 109.2(3) . . ?
C11 N5 Fe1 110.5(3) . . ?
C21 N5 Fe1 100.4(3) . . ?
Fe1 O9 H9A 117.8 . . ?
Fe1 O9 H9B 129.7 . . ?
H9A O9 H9B 108.5 . . ?
N1 C1 C2 120.0(4) . . ?
N1 C1 C6 120.5(4) . . ?
C2 C1 C6 119.5(4) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 122.4(5) . . ?
C7 C6 C1 119.0(4) . . ?
C5 C6 C1 118.5(5) . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 118.5(5) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N1 C9 C8 123.4(4) . . ?
N1 C9 C10 118.6(4) . . ?
C8 C9 C10 117.8(4) . . ?
N5 C10 C9 113.5(4) . . ?
N5 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
N5 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N5 C11 C12 111.8(4) . . ?
N5 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N5 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N2 C12 C13 123.7(5) . . ?
N2 C12 C11 119.3(4) . . ?
C13 C12 C11 116.9(4) . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.0(5) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 122.7(5) . . ?
C16 C15 C20 118.5(5) . . ?
C14 C15 C20 118.7(4) . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
N2 C20 C19 119.9(4) . . ?
N2 C20 C15 120.6(5) . . ?
C19 C20 C15 119.4(4) . . ?
N5 C21 C22 107.9(3) . . ?
N5 C21 C27 106.2(4) . . ?
C22 C21 C27 107.0(4) . . ?
N5 C21 H21 111.8 . . ?
C22 C21 H21 111.8 . . ?
C27 C21 H21 111.8 . . ?
N4 C22 C23 122.8(4) . . ?
N4 C22 C21 115.6(4) . . ?
C23 C22 C21 121.6(4) . . ?
C24 C23 C22 117.9(5) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 119.6(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.1(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N4 C26 C25 121.8(4) . . ?
N4 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
N3 C27 C28 123.1(5) . . ?
N3 C27 C21 114.1(4) . . ?
C28 C27 C21 122.9(5) . . ?
C29 C28 C27 117.6(5) . . ?
C29 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C30 C29 C28 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 118.9(5) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
N3 C31 C30 122.3(5) . . ?
N3 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
O1 S1 O2 115.5(3) . . ?
O1 S1 O3 115.3(2) . . ?
O2 S1 O3 114.4(2) . . ?
O1 S1 C32 103.6(3) . . ?
O2 S1 C32 104.2(3) . . ?
O3 S1 C32 101.3(3) . . ?
F1 C32 F2 107.5(5) . . ?
F1 C32 F3 107.6(5) . . ?
F2 C32 F3 106.8(5) . . ?
F1 C32 S1 112.2(4) . . ?
F2 C32 S1 111.7(5) . . ?
F3 C32 S1 110.8(4) . . ?
O6 S2 O4 116.7(3) . . ?
O6 S2 O5 112.7(3) . . ?
O4 S2 O5 115.6(3) . . ?
O6 S2 C33 103.3(3) . . ?
O4 S2 C33 103.0(3) . . ?
O5 S2 C33 103.1(3) . . ?
F6 C33 F5 107.9(6) . . ?
F6 C33 F4 108.3(5) . . ?
F5 C33 F4 108.2(6) . . ?
F6 C33 S2 110.9(5) . . ?
F5 C33 S2 110.4(4) . . ?
F4 C33 S2 110.9(5) . . ?
H7A O7 H7B 109.5 . . ?
H8A O8 H8B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 176.3(4) . . . . ?
Fe1 N1 C1 C2 -10.6(6) . . . . ?
C9 N1 C1 C6 -1.6(6) . . . . ?
Fe1 N1 C1 C6 171.5(3) . . . . ?
N1 C1 C2 C3 -177.6(4) . . . . ?
C6 C1 C2 C3 0.3(7) . . . . ?
C1 C2 C3 C4 -1.9(7) . . . . ?
C2 C3 C4 C5 1.8(7) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 C7 176.9(5) . . . . ?
C4 C5 C6 C1 -1.4(7) . . . . ?
N1 C1 C6 C7 0.9(6) . . . . ?
C2 C1 C6 C7 -177.0(4) . . . . ?
N1 C1 C6 C5 179.3(4) . . . . ?
C2 C1 C6 C5 1.4(6) . . . . ?
C5 C6 C7 C8 -177.7(4) . . . . ?
C1 C6 C7 C8 0.6(7) . . . . ?
C6 C7 C8 C9 -1.3(7) . . . . ?
C1 N1 C9 C8 0.8(6) . . . . ?
Fe1 N1 C9 C8 -173.2(3) . . . . ?
C1 N1 C9 C10 -174.2(4) . . . . ?
Fe1 N1 C9 C10 11.7(5) . . . . ?
C7 C8 C9 N1 0.6(7) . . . . ?
C7 C8 C9 C10 175.7(4) . . . . ?
C11 N5 C10 C9 -94.5(4) . . . . ?
C21 N5 C10 C9 138.2(4) . . . . ?
Fe1 N5 C10 C9 27.7(4) . . . . ?
N1 C9 C10 N5 -27.5(6) . . . . ?
C8 C9 C10 N5 157.2(4) . . . . ?
C10 N5 C11 C12 95.0(5) . . . . ?
C21 N5 C11 C12 -137.8(4) . . . . ?
Fe1 N5 C11 C12 -26.3(4) . . . . ?
C20 N2 C12 C13 -0.9(6) . . . . ?
Fe1 N2 C12 C13 174.0(3) . . . . ?
C20 N2 C12 C11 176.1(4) . . . . ?
Fe1 N2 C12 C11 -9.0(5) . . . . ?
N5 C11 C12 N2 24.3(6) . . . . ?
N5 C11 C12 C13 -158.5(4) . . . . ?
N2 C12 C13 C14 0.4(7) . . . . ?
C11 C12 C13 C14 -176.6(4) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C13 C14 C15 C16 -178.7(5) . . . . ?
C13 C14 C15 C20 -1.4(7) . . . . ?
C14 C15 C16 C17 179.9(5) . . . . ?
C20 C15 C16 C17 2.6(8) . . . . ?
C15 C16 C17 C18 -2.3(8) . . . . ?
C16 C17 C18 C19 0.0(8) . . . . ?
C17 C18 C19 C20 2.0(7) . . . . ?
C12 N2 C20 C19 179.1(4) . . . . ?
Fe1 N2 C20 C19 5.0(6) . . . . ?
C12 N2 C20 C15 0.2(6) . . . . ?
Fe1 N2 C20 C15 -174.0(3) . . . . ?
C18 C19 C20 N2 179.4(4) . . . . ?
C18 C19 C20 C15 -1.7(7) . . . . ?
C16 C15 C20 N2 178.4(4) . . . . ?
C14 C15 C20 N2 1.0(7) . . . . ?
C16 C15 C20 C19 -0.6(7) . . . . ?
C14 C15 C20 C19 -178.0(4) . . . . ?
C10 N5 C21 C22 -60.1(5) . . . . ?
C11 N5 C21 C22 173.4(4) . . . . ?
Fe1 N5 C21 C22 55.7(4) . . . . ?
C10 N5 C21 C27 -174.6(4) . . . . ?
C11 N5 C21 C27 58.9(5) . . . . ?
Fe1 N5 C21 C27 -58.7(3) . . . . ?
C26 N4 C22 C23 -0.1(7) . . . . ?
Fe1 N4 C22 C23 174.5(4) . . . . ?
C26 N4 C22 C21 -179.4(4) . . . . ?
Fe1 N4 C22 C21 -4.8(5) . . . . ?
N5 C21 C22 N4 -35.8(5) . . . . ?
C27 C21 C22 N4 78.2(5) . . . . ?
N5 C21 C22 C23 144.9(4) . . . . ?
C27 C21 C22 C23 -101.1(5) . . . . ?
N4 C22 C23 C24 0.5(8) . . . . ?
C21 C22 C23 C24 179.8(5) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C23 C24 C25 C26 -0.6(8) . . . . ?
C22 N4 C26 C25 -0.6(7) . . . . ?
Fe1 N4 C26 C25 -174.1(4) . . . . ?
C24 C25 C26 N4 1.0(8) . . . . ?
C31 N3 C27 C28 -1.8(7) . . . . ?
Fe1 N3 C27 C28 173.3(4) . . . . ?
C31 N3 C27 C21 178.4(4) . . . . ?
Fe1 N3 C27 C21 -6.6(5) . . . . ?
N5 C21 C27 N3 45.6(5) . . . . ?
C22 C21 C27 N3 -69.5(5) . . . . ?
N5 C21 C27 C28 -134.3(4) . . . . ?
C22 C21 C27 C28 110.6(5) . . . . ?
N3 C27 C28 C29 -0.2(7) . . . . ?
C21 C27 C28 C29 179.7(4) . . . . ?
C27 C28 C29 C30 1.3(7) . . . . ?
C28 C29 C30 C31 -0.6(7) . . . . ?
C27 N3 C31 C30 2.6(7) . . . . ?
Fe1 N3 C31 C30 -171.4(3) . . . . ?
C29 C30 C31 N3 -1.5(7) . . . . ?
O1 S1 C32 F1 62.1(5) . . . . ?
O2 S1 C32 F1 -59.1(5) . . . . ?
O3 S1 C32 F1 -178.1(5) . . . . ?
O1 S1 C32 F2 -177.1(5) . . . . ?
O2 S1 C32 F2 61.7(5) . . . . ?
O3 S1 C32 F2 -57.4(5) . . . . ?
O1 S1 C32 F3 -58.2(5) . . . . ?
O2 S1 C32 F3 -179.4(4) . . . . ?
O3 S1 C32 F3 61.6(5) . . . . ?
O6 S2 C33 F6 -178.7(5) . . . . ?
O4 S2 C33 F6 59.4(5) . . . . ?
O5 S2 C33 F6 -61.2(5) . . . . ?
O6 S2 C33 F5 61.7(5) . . . . ?
O4 S2 C33 F5 -60.2(5) . . . . ?
O5 S2 C33 F5 179.2(4) . . . . ?
O6 S2 C33 F4 -58.3(5) . . . . ?
O4 S2 C33 F4 179.8(5) . . . . ?
O5 S2 C33 F4 59.2(5) . . . . ?

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
O9 H9A O3 0.83 1.82 2.632(5) 163.3 . yes
O9 H9B O8 0.84 1.79 2.602(6) 162.1 . yes
C11 H11B O4 0.99 2.42 3.191(6) 134.0 . yes
O7 H7A O6 0.85 2.11 2.868(6) 148.7 2 yes
O7 H7B O2 0.85 2.19 3.004(7) 159.1 4_565 yes
O8 H8A O7 0.85 1.95 2.773(7) 163.9 4_566 yes
O8 H8B O5 0.85 1.93 2.752(6) 162.9 4_566 yes

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.098



####################################################################### 
# 
# 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_ads_1044_sq
_database_code_depnum_ccdc_archive 'CCDC 2113534'
loop_
_audit_author_name
_audit_author_address
'Matti Haukka'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-10-03 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H26 Fe N6, 2(B F4) [+ solvent]'
_chemical_formula_sum            'C29 H26 B2 F8 Fe N6'
_chemical_formula_weight         688.03

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_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                   10.6887(2)
_cell_length_b                   15.5556(3)
_cell_length_c                   21.2702(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.547(2)
_cell_angle_gamma                90
_cell_volume                     3513.51(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5992
_cell_measurement_theta_min      2.4140
_cell_measurement_theta_max      30.9660

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    0.499
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            19839
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.927
_diffrn_reflns_theta_max         30.953
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9939
_reflns_number_gt                7699
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    
'CrystaMaker X (CrystalMaker Software ltd., 2018)'
_computing_publication_material  'SHELXL-2017 (Sheldrick, 2017)'
_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)+(0.0821P)²+2.7914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         9939
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1663
_refine_ls_wR_factor_gt          0.1533
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.83751(3) 0.56161(2) 0.17849(2) 0.02286(10) Uani 1 1 d . . . . .
N1 N 0.8468(2) 0.65835(13) 0.12015(9) 0.0316(4) Uani 1 1 d . . . . .
N2 N 0.93316(18) 0.48784(12) 0.12577(9) 0.0251(4) Uani 1 1 d . . . . .
N3 N 1.00752(18) 0.59659(13) 0.21510(9) 0.0282(4) Uani 1 1 d . . . . .
N4 N 0.86264(17) 0.47176(12) 0.24288(8) 0.0234(4) Uani 1 1 d . . . . .
N5 N 0.77833(18) 0.64177(12) 0.24547(9) 0.0260(4) Uani 1 1 d . . . . .
N6 N 0.68172(18) 0.51237(13) 0.13878(9) 0.0273(4) Uani 1 1 d . . . . .
C1 C 0.7504(3) 0.69111(16) 0.07883(12) 0.0351(5) Uani 1 1 d . . . . .
H1 H 0.669342 0.665382 0.076350 0.042 Uiso 1 1 calc R U . . .
C2 C 0.7692(3) 0.76036(19) 0.04111(13) 0.0423(6) Uani 1 1 d . . . . .
H2 H 0.701426 0.783072 0.013255 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8871(3) 0.79663(18) 0.04398(13) 0.0414(6) Uani 1 1 d . . . . .
H3 H 0.901778 0.843365 0.017011 0.050 Uiso 1 1 calc R U . . .
C4 C 0.9848(3) 0.76486(18) 0.08634(13) 0.0418(6) Uani 1 1 d . . . . .
H4 H 1.066010 0.790478 0.089890 0.050 Uiso 1 1 calc R U . . .
C5 C 0.9602(3) 0.69413(16) 0.12357(12) 0.0359(5) Uani 1 1 d . . . . .
C6 C 1.0634(2) 0.65368(17) 0.16894(13) 0.0367(6) Uani 1 1 d . . . . .
H6A H 1.119986 0.619636 0.144832 0.044 Uiso 1 1 calc R U . . .
H6B H 1.113976 0.699387 0.192126 0.044 Uiso 1 1 calc R U . . .
C7 C 1.0039(2) 0.63697(18) 0.27801(12) 0.0340(5) Uani 1 1 d . . . . .
H7A H 1.061985 0.686730 0.282167 0.041 Uiso 1 1 calc R U . . .
H7B H 1.033056 0.594985 0.311484 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8740(2) 0.66642(16) 0.28700(11) 0.0290(5) Uani 1 1 d . . . . .
C9 C 0.8605(3) 0.71666(19) 0.34108(13) 0.0420(6) Uani 1 1 d . . . . .
H9 H 0.932715 0.733663 0.368487 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7448(3) 0.7403(2) 0.35361(14) 0.0460(7) Uani 1 1 d . . . . .
H10 H 0.734536 0.773031 0.390385 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6407(3) 0.71648(17) 0.31227(13) 0.0373(6) Uani 1 1 d . . . . .
C12 C 0.5182(3) 0.7402(2) 0.32411(14) 0.0462(7) Uani 1 1 d . . . . .
H12 H 0.506722 0.771278 0.361456 0.055 Uiso 1 1 calc R U . . .
C13 C 0.4152(3) 0.7188(2) 0.28229(15) 0.0472(7) Uani 1 1 d . . . . .
H13 H 0.332943 0.735343 0.290358 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4333(3) 0.6722(2) 0.22739(14) 0.0434(6) Uani 1 1 d . . . . .
H14 H 0.362755 0.657373 0.198147 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5523(2) 0.64790(18) 0.21556(13) 0.0363(5) Uani 1 1 d . . . . .
H15 H 0.562063 0.616574 0.178091 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6583(2) 0.66786(15) 0.25687(12) 0.0309(5) Uani 1 1 d . . . . .
C17 C 0.9009(2) 0.45482(15) 0.06770(11) 0.0303(5) Uani 1 1 d . . . . .
H17 H 0.818836 0.465005 0.046887 0.036 Uiso 1 1 calc R U . . .
C18 C 0.9855(3) 0.40606(18) 0.03757(12) 0.0370(6) Uani 1 1 d . . . . .
H18 H 0.960417 0.382018 -0.002970 0.044 Uiso 1 1 calc R U . . .
C19 C 1.1047(3) 0.39287(18) 0.06652(13) 0.0412(6) Uani 1 1 d . . . . .
H19 H 1.163776 0.361032 0.045731 0.049 Uiso 1 1 calc R U . . .
C20 C 1.1391(2) 0.42638(17) 0.12658(13) 0.0352(5) Uani 1 1 d . . . . .
H20 H 1.221546 0.418107 0.147541 0.042 Uiso 1 1 calc R U . . .
C21 C 1.0499(2) 0.47203(16) 0.15491(11) 0.0287(5) Uani 1 1 d . . . . .
C22 C 1.0680(2) 0.50851(16) 0.22067(11) 0.0284(5) Uani 1 1 d . . . . .
H22 H 1.158361 0.510270 0.239055 0.034 Uiso 1 1 calc R U . . .
C23 C 0.9860(2) 0.45645(16) 0.26029(11) 0.0267(4) Uani 1 1 d . . . . .
C24 C 1.0279(2) 0.39837(17) 0.30713(12) 0.0335(5) Uani 1 1 d . . . . .
H24 H 1.115385 0.388779 0.318441 0.040 Uiso 1 1 calc R U . . .
C25 C 0.9388(3) 0.35450(19) 0.33712(12) 0.0379(6) Uani 1 1 d . . . . .
H25 H 0.964628 0.314337 0.369681 0.045 Uiso 1 1 calc R U . . .
C26 C 0.8118(2) 0.36948(18) 0.31937(12) 0.0358(5) Uani 1 1 d . . . . .
H26 H 0.749783 0.339404 0.339353 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7764(2) 0.42901(15) 0.27204(11) 0.0284(5) Uani 1 1 d . . . . .
H27 H 0.689439 0.439753 0.260004 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5963(2) 0.47760(16) 0.11392(11) 0.0296(5) Uani 1 1 d . . . . .
C29 C 0.4852(3) 0.43565(19) 0.08156(14) 0.0412(6) Uani 1 1 d . . . . .
H29A H 0.504365 0.413966 0.040469 0.062 Uiso 1 1 calc R U . . .
H29B H 0.415925 0.477138 0.075112 0.062 Uiso 1 1 calc R U . . .
H29C H 0.460581 0.387641 0.107331 0.062 Uiso 1 1 calc R U . . .
F5 F 0.3055(2) 0.68155(17) -0.01266(10) 0.0721(6) Uani 1 1 d . . . . .
F6 F 0.45975(19) 0.6503(2) 0.06315(11) 0.0788(7) Uani 1 1 d . . . . .
F7 F 0.3031(3) 0.74078(16) 0.08623(12) 0.0815(7) Uani 1 1 d . . . . .
F8 F 0.2654(2) 0.59998(15) 0.07036(10) 0.0625(5) Uani 1 1 d . . . . .
B2 B 0.3338(3) 0.6705(3) 0.05121(17) 0.0467(8) Uani 1 1 d . . . . .
F1 F 1.12906(17) 0.81834(12) 0.30935(10) 0.0541(5) Uani 1 1 d . . . . .
F2 F 1.0758(3) 0.95326(13) 0.27458(11) 0.0740(7) Uani 1 1 d . . . . .
F3 F 0.97977(16) 0.83760(14) 0.22609(10) 0.0599(5) Uani 1 1 d . . . . .
F4 F 1.18170(18) 0.86411(18) 0.21453(12) 0.0755(7) Uani 1 1 d . . . . .
B1 B 1.0907(3) 0.8694(2) 0.25559(19) 0.0485(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N6 1.937(2) . yes
Fe1 N4 1.9539(19) . yes
Fe1 N1 1.960(2) . yes
Fe1 N2 1.9701(18) . yes
Fe1 N3 1.970(2) . yes
Fe1 N5 2.0471(18) . yes
N1 C5 1.328(4) . ?
N1 C1 1.374(3) . ?
N2 C17 1.346(3) . ?
N2 C21 1.351(3) . ?
N3 C7 1.483(3) . ?
N3 C6 1.498(3) . ?
N3 C22 1.514(3) . ?
N4 C27 1.344(3) . ?
N4 C23 1.350(3) . ?
N5 C8 1.329(3) . ?
N5 C16 1.393(3) . ?
N6 C28 1.138(3) . ?
C1 C2 1.372(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.517(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.495(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.412(3) . ?
C9 C10 1.346(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.410(4) . ?
C11 C16 1.431(3) . ?
C12 C13 1.375(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.366(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.501(3) . ?
C22 C23 1.517(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.381(3) . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.458(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
F5 B2 1.369(4) . ?
F6 B2 1.377(4) . ?
F7 B2 1.383(4) . ?
F8 B2 1.405(4) . ?
F1 B1 1.414(5) . ?
F2 B1 1.380(4) . ?
F3 B1 1.369(4) . ?
F4 B1 1.382(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
N6 Fe1 N4 93.75(8) . . ?
N6 Fe1 N1 97.51(9) . . ?
N4 Fe1 N1 168.54(9) . . ?
N6 Fe1 N2 89.86(8) . . ?
N4 Fe1 N2 86.76(8) . . ?
N1 Fe1 N2 91.14(8) . . ?
N6 Fe1 N3 171.81(8) . . ?
N4 Fe1 N3 82.74(8) . . ?
N1 Fe1 N3 85.82(9) . . ?
N2 Fe1 N3 82.57(8) . . ?
N6 Fe1 N5 103.05(8) . . ?
N4 Fe1 N5 88.65(8) . . ?
N1 Fe1 N5 90.86(8) . . ?
N2 Fe1 N5 166.55(8) . . ?
N3 Fe1 N5 84.31(8) . . ?
C5 N1 C1 119.5(2) . . ?
C5 N1 Fe1 113.51(18) . . ?
C1 N1 Fe1 126.95(18) . . ?
C17 N2 C21 118.6(2) . . ?
C17 N2 Fe1 130.51(17) . . ?
C21 N2 Fe1 110.92(15) . . ?
C7 N3 C6 113.2(2) . . ?
C7 N3 C22 111.6(2) . . ?
C6 N3 C22 112.91(18) . . ?
C7 N3 Fe1 110.84(14) . . ?
C6 N3 Fe1 108.87(16) . . ?
C22 N3 Fe1 98.48(13) . . ?
C27 N4 C23 119.1(2) . . ?
C27 N4 Fe1 129.08(16) . . ?
C23 N4 Fe1 111.75(15) . . ?
C8 N5 C16 117.02(19) . . ?
C8 N5 Fe1 111.27(15) . . ?
C16 N5 Fe1 131.49(16) . . ?
C28 N6 Fe1 174.02(19) . . ?
C2 C1 N1 121.1(3) . . ?
C2 C1 H1 119.5 . . ?
N1 C1 H1 119.5 . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C6 117.0(2) . . ?
C4 C5 C6 121.1(3) . . ?
N3 C6 C5 110.3(2) . . ?
N3 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N3 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N3 C7 C8 111.4(2) . . ?
N3 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N3 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N5 C8 C9 124.0(2) . . ?
N5 C8 C7 118.8(2) . . ?
C9 C8 C7 117.2(2) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 C16 119.5(2) . . ?
C12 C11 C16 119.8(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.8(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 N5 121.8(2) . . ?
C15 C16 C11 117.7(2) . . ?
N5 C16 C11 120.5(2) . . ?
N2 C17 C18 121.3(2) . . ?
N2 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.5(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 118.1(2) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
N2 C21 C20 122.7(2) . . ?
N2 C21 C22 111.87(19) . . ?
C20 C21 C22 125.4(2) . . ?
C21 C22 N3 105.11(19) . . ?
C21 C22 C23 107.13(19) . . ?
N3 C22 C23 104.94(17) . . ?
C21 C22 H22 113.0 . . ?
N3 C22 H22 113.0 . . ?
C23 C22 H22 113.0 . . ?
N4 C23 C24 122.7(2) . . ?
N4 C23 C22 111.2(2) . . ?
C24 C23 C22 126.1(2) . . ?
C23 C24 C25 118.1(2) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C24 C25 C26 119.7(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 119.1(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
N4 C27 C26 121.3(2) . . ?
N4 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
N6 C28 C29 178.2(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F5 B2 F6 108.2(3) . . ?
F5 B2 F7 113.3(3) . . ?
F6 B2 F7 111.6(3) . . ?
F5 B2 F8 108.8(3) . . ?
F6 B2 F8 107.4(3) . . ?
F7 B2 F8 107.3(3) . . ?
F3 B1 F2 110.7(3) . . ?
F3 B1 F4 108.9(3) . . ?
F2 B1 F4 110.8(3) . . ?
F3 B1 F1 108.9(3) . . ?
F2 B1 F1 109.1(3) . . ?
F4 B1 F1 108.5(3) . . ?

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
C5 N1 C1 C2 -0.2(3) . . . . ?
Fe1 N1 C1 C2 178.93(18) . . . . ?
N1 C1 C2 C3 1.1(4) . . . . ?
C1 C2 C3 C4 -2.1(4) . . . . ?
C2 C3 C4 C5 2.2(4) . . . . ?
C1 N1 C5 C4 0.2(3) . . . . ?
Fe1 N1 C5 C4 -178.96(19) . . . . ?
C1 N1 C5 C6 -178.6(2) . . . . ?
Fe1 N1 C5 C6 2.2(3) . . . . ?
C3 C4 C5 N1 -1.2(4) . . . . ?
C3 C4 C5 C6 177.5(2) . . . . ?
C7 N3 C6 C5 -101.3(2) . . . . ?
C22 N3 C6 C5 130.7(2) . . . . ?
Fe1 N3 C6 C5 22.4(2) . . . . ?
N1 C5 C6 N3 -16.8(3) . . . . ?
C4 C5 C6 N3 164.4(2) . . . . ?
C6 N3 C7 C8 103.8(2) . . . . ?
C22 N3 C7 C8 -127.6(2) . . . . ?
Fe1 N3 C7 C8 -18.9(3) . . . . ?
C16 N5 C8 C9 0.1(4) . . . . ?
Fe1 N5 C8 C9 -175.2(2) . . . . ?
C16 N5 C8 C7 177.6(2) . . . . ?
Fe1 N5 C8 C7 2.3(3) . . . . ?
N3 C7 C8 N5 11.0(3) . . . . ?
N3 C7 C8 C9 -171.4(2) . . . . ?
N5 C8 C9 C10 1.7(5) . . . . ?
C7 C8 C9 C10 -175.8(3) . . . . ?
C8 C9 C10 C11 -1.4(5) . . . . ?
C9 C10 C11 C12 179.9(3) . . . . ?
C9 C10 C11 C16 -0.5(4) . . . . ?
C10 C11 C12 C13 178.1(3) . . . . ?
C16 C11 C12 C13 -1.5(4) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C15 C16 N5 178.7(3) . . . . ?
C14 C15 C16 C11 -1.2(4) . . . . ?
C8 N5 C16 C15 178.0(2) . . . . ?
Fe1 N5 C16 C15 -7.9(4) . . . . ?
C8 N5 C16 C11 -2.1(3) . . . . ?
Fe1 N5 C16 C11 172.02(18) . . . . ?
C10 C11 C16 C15 -177.8(3) . . . . ?
C12 C11 C16 C15 1.8(4) . . . . ?
C10 C11 C16 N5 2.4(4) . . . . ?
C12 C11 C16 N5 -178.1(2) . . . . ?
C21 N2 C17 C18 -0.6(3) . . . . ?
Fe1 N2 C17 C18 177.64(18) . . . . ?
N2 C17 C18 C19 -1.6(4) . . . . ?
C17 C18 C19 C20 1.8(4) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C17 N2 C21 C20 2.7(3) . . . . ?
Fe1 N2 C21 C20 -175.89(19) . . . . ?
C17 N2 C21 C22 -176.4(2) . . . . ?
Fe1 N2 C21 C22 5.1(2) . . . . ?
C19 C20 C21 N2 -2.5(4) . . . . ?
C19 C20 C21 C22 176.5(2) . . . . ?
N2 C21 C22 N3 -42.4(2) . . . . ?
C20 C21 C22 N3 138.6(2) . . . . ?
N2 C21 C22 C23 68.9(2) . . . . ?
C20 C21 C22 C23 -110.2(3) . . . . ?
C7 N3 C22 C21 173.05(18) . . . . ?
C6 N3 C22 C21 -58.1(2) . . . . ?
Fe1 N3 C22 C21 56.58(17) . . . . ?
C7 N3 C22 C23 60.2(2) . . . . ?
C6 N3 C22 C23 -170.95(19) . . . . ?
Fe1 N3 C22 C23 -56.25(17) . . . . ?
C27 N4 C23 C24 0.0(3) . . . . ?
Fe1 N4 C23 C24 177.11(19) . . . . ?
C27 N4 C23 C22 178.2(2) . . . . ?
Fe1 N4 C23 C22 -4.7(2) . . . . ?
C21 C22 C23 N4 -69.4(2) . . . . ?
N3 C22 C23 N4 42.0(2) . . . . ?
C21 C22 C23 C24 108.7(3) . . . . ?
N3 C22 C23 C24 -139.9(2) . . . . ?
N4 C23 C24 C25 0.0(4) . . . . ?
C22 C23 C24 C25 -178.0(2) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C23 N4 C27 C26 -0.2(3) . . . . ?
Fe1 N4 C27 C26 -176.77(18) . . . . ?
C25 C26 C27 N4 0.5(4) . . . . ?

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
C1 H1 F6 0.95 2.24 3.151(4) 160.8 . no
C6 H6A F8 0.99 2.36 3.285(3) 154.7 1_655 no
C7 H7A F1 0.99 2.22 3.161(3) 157.4 . no
C15 H15 N6 0.95 2.28 3.089(3) 142.3 . no
C20 H20 F1 0.95 2.34 3.171(3) 146.1 2_745 no
C24 H24 F4 0.95 2.39 3.233(3) 148.4 2_745 no
C29 H29C F1 0.98 2.37 3.294(4) 157.3 2_645 no

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.077

# SQUEEZE RESULTS (Version =  80818)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.016 -0.000 -0.000 416 100 ' '
2 -0.013 0.500 0.500 416 100 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Solvent of crystallization was disordered and could not be unambiguously 
identified. Therefore, solvent was omitted from the final structure. 
The contribution of the missing solvent to the calculated structure factors 
was taken into account by using the SQUEEZE routine of PLATON (Spek, 2003).
;



####################################################################### 
# 
# 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_mkh259vial3sq
_database_code_depnum_ccdc_archive 'CCDC 2113535'
loop_
_audit_author_name
_audit_author_address
'Matti Haukka'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-10-03 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H54 Fe2 N10 O3, 4(Cl O4)'
_chemical_formula_sum            'C62 H54 Cl4 Fe2 N10 O19'
_chemical_formula_weight         1496.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

_cell_length_a                   27.777(2)
_cell_length_b                   10.3493(5)
_cell_length_c                   28.717(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.920(12)
_cell_angle_gamma                90
_cell_volume                     7294.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4015
_cell_measurement_theta_min      3.4970
_cell_measurement_theta_max      23.9080

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    0.617
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            37535
_diffrn_reflns_av_unetI/netI     0.1379
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.974
_diffrn_reflns_theta_max         30.567
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             19779
_reflns_number_gt                8181
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.1397P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19779
_refine_ls_number_parameters     887
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.2001
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_ref         0.3029
_refine_ls_wR_factor_gt          0.2302
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.53991(3) 0.66054(7) 0.32016(3) 0.0316(2) Uani 1 1 d . . . . .
O1 O 0.5000 0.6535(4) 0.2500 0.0332(11) Uani 1 2 d S T P . .
O2 O 0.58408(14) 0.8203(3) 0.32706(14) 0.0368(8) Uani 1 1 d . . . . .
H2A H 0.5748 0.9112 0.3147 0.055 Uiso 1 1 d R U . . .
H2B H 0.6207 0.8042 0.3440 0.055 Uiso 1 1 d R U . . .
N1 N 0.48758(17) 0.7777(4) 0.33949(18) 0.0361(10) Uani 1 1 d . . . . .
N2 N 0.57304(18) 0.6361(4) 0.40907(18) 0.0387(10) Uani 1 1 d . . . . .
N3 N 0.49351(16) 0.5009(4) 0.33054(17) 0.0338(10) Uani 1 1 d . . . . .
N4 N 0.61436(16) 0.5564(4) 0.34427(17) 0.0329(9) Uani 1 1 d . . . . .
N5 N 0.67261(18) 0.7882(4) 0.41526(19) 0.0415(11) Uani 1 1 d . . . . .
C1 C 0.4565(2) 0.8760(5) 0.3113(2) 0.0399(13) Uani 1 1 d . . . . .
H1 H 0.4592 0.9038 0.2811 0.048 Uiso 1 1 calc R U . . .
C2 C 0.4205(2) 0.9388(5) 0.3243(2) 0.0472(14) Uani 1 1 d . . . . .
H2 H 0.3986 1.0082 0.3035 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4172(2) 0.8973(6) 0.3690(3) 0.0505(15) Uani 1 1 d . . . . .
H3 H 0.3924 0.9369 0.3788 0.061 Uiso 1 1 calc R U . . .
C4 C 0.4502(2) 0.7984(6) 0.3984(2) 0.0476(14) Uani 1 1 d . . . . .
H4 H 0.4490 0.7705 0.4294 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4854(2) 0.7390(5) 0.3835(2) 0.0382(12) Uani 1 1 d . . . . .
C6 C 0.5205(2) 0.6223(5) 0.4100(2) 0.0397(12) Uani 1 1 d . . . . .
H6 H 0.5260 0.6114 0.4468 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4902(2) 0.5086(5) 0.3756(2) 0.0389(12) Uani 1 1 d . . . . .
C8 C 0.4595(2) 0.4240(6) 0.3884(2) 0.0472(14) Uani 1 1 d . . . . .
H8 H 0.4585 0.4300 0.4210 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4301(2) 0.3293(6) 0.3511(3) 0.0537(16) Uani 1 1 d . . . . .
H9 H 0.4076 0.2706 0.3575 0.064 Uiso 1 1 calc R U . . .
C10 C 0.4337(2) 0.3213(5) 0.3050(2) 0.0451(14) Uani 1 1 d . . . . .
H10 H 0.4139 0.2569 0.2796 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4662(2) 0.4074(5) 0.2960(2) 0.0405(13) Uani 1 1 d . . . . .
H11 H 0.4694 0.4002 0.2646 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6052(2) 0.5141(5) 0.4226(2) 0.0403(13) Uani 1 1 d . . . . .
H12A H 0.5803 0.4395 0.4151 0.048 Uiso 1 1 calc R U . . .
H12B H 0.6312 0.5135 0.4608 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6357(2) 0.5016(5) 0.3917(2) 0.0395(13) Uani 1 1 d . . . . .
C14 C 0.6852(2) 0.4310(5) 0.4131(2) 0.0429(13) Uani 1 1 d . . . . .
H14 H 0.6985 0.3897 0.4464 0.051 Uiso 1 1 calc R U . . .
C15 C 0.7133(2) 0.4233(6) 0.3851(3) 0.0519(16) Uani 1 1 d . . . . .
H15 H 0.7466 0.3766 0.3989 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6933(2) 0.4838(5) 0.3360(2) 0.0438(14) Uani 1 1 d . . . . .
C17 C 0.7223(2) 0.4848(6) 0.3064(3) 0.0552(17) Uani 1 1 d . . . . .
H17 H 0.7566 0.4424 0.3198 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7018(2) 0.5454(6) 0.2595(3) 0.0544(16) Uani 1 1 d . . . . .
H18 H 0.7209 0.5411 0.2395 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6522(2) 0.6156(5) 0.2392(3) 0.0467(14) Uani 1 1 d . . . . .
H19 H 0.6386 0.6597 0.2065 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6243(2) 0.6182(5) 0.2680(2) 0.0391(12) Uani 1 1 d . . . . .
H20 H 0.5914 0.6660 0.2553 0.047 Uiso 1 1 calc R U . . .
C21 C 0.6437(2) 0.5511(5) 0.3162(2) 0.0335(11) Uani 1 1 d . . . . .
C22 C 0.6051(2) 0.7431(5) 0.4450(2) 0.0443(13) Uani 1 1 d . . . . .
H22A H 0.6052 0.7324 0.4793 0.053 Uiso 1 1 calc R U . . .
H22B H 0.5873 0.8265 0.4297 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6645(2) 0.7466(5) 0.4541(2) 0.0446(14) Uani 1 1 d . . . . .
C24 C 0.7071(3) 0.7047(6) 0.5030(2) 0.0571(17) Uani 1 1 d . . . . .
H24 H 0.6998 0.6808 0.5310 0.069 Uiso 1 1 calc R U . . .
C25 C 0.7587(2) 0.6993(6) 0.5092(3) 0.0516(16) Uani 1 1 d . . . . .
H25 H 0.7878 0.6692 0.5413 0.062 Uiso 1 1 calc R U . . .
C26 C 0.7687(2) 0.7390(5) 0.4672(3) 0.0497(15) Uani 1 1 d . . . . .
C27 C 0.8199(3) 0.7331(6) 0.4682(3) 0.068(2) Uani 1 1 d . . . . .
H27 H 0.8504 0.7027 0.4992 0.081 Uiso 1 1 calc R U . . .
C28 C 0.8268(3) 0.7700(7) 0.4259(3) 0.076(2) Uani 1 1 d . . . . .
H28 H 0.8617 0.7660 0.4274 0.091 Uiso 1 1 calc R U . . .
C29 C 0.7811(3) 0.8141(7) 0.3798(3) 0.069(2) Uani 1 1 d . . . . .
H29 H 0.7856 0.8388 0.3503 0.083 Uiso 1 1 calc R U . . .
C30 C 0.7308(3) 0.8222(6) 0.3765(3) 0.0575(17) Uani 1 1 d . . . . .
H30 H 0.7009 0.8535 0.3453 0.069 Uiso 1 1 calc R U . . .
C31 C 0.7236(2) 0.7838(5) 0.4198(2) 0.0458(14) Uani 1 1 d . . . . .
Fe1B Fe 0.03368(3) 0.89280(8) 0.32032(4) 0.0460(3) Uani 1 1 d . . . . .
O1B O 0.0000 0.8910(5) 0.2500 0.0503(15) Uani 1 2 d S T P . .
O2B O 0.08098(16) 1.0505(4) 0.33382(18) 0.0619(13) Uani 1 1 d . . . . .
H2BA H 0.0610 1.1219 0.3266 0.093 Uiso 1 1 d R U . . .
H2BB H 0.1061 1.0533 0.3674 0.093 Uiso 1 1 d R U . . .
N1B N -0.01814(18) 0.7331(5) 0.3223(2) 0.0490(12) Uani 1 1 d . . . . .
N2B N 0.05730(19) 0.8601(5) 0.4064(2) 0.0564(15) Uani 1 1 d . . . . .
N3B N -0.0234(2) 1.0074(5) 0.3346(3) 0.0692(18) Uani 1 1 d . U . . .
N4B N 0.10892(16) 0.7861(4) 0.35010(19) 0.0380(10) Uani 1 1 d . . . . .
N5B N 0.1626(2) 1.0095(5) 0.4266(2) 0.0537(14) Uani 1 1 d . . . . .
C1B C -0.0438(2) 0.6437(6) 0.2847(3) 0.0539(16) Uani 1 1 d . . . . .
H1B H -0.0374 0.6402 0.2550 0.065 Uiso 1 1 calc R U . . .
C2B C -0.0792(3) 0.5574(7) 0.2887(3) 0.071(2) Uani 1 1 d . . . . .
H2BC H -0.0973 0.4954 0.2617 0.085 Uiso 1 1 calc R U . . .
C3B C -0.0886(3) 0.5599(8) 0.3312(4) 0.083(2) Uani 1 1 d . . . . .
H3B H -0.1129 0.4998 0.3341 0.099 Uiso 1 1 calc R U . . .
C4B C -0.0617(3) 0.6527(8) 0.3705(3) 0.080(2) Uani 1 1 d . . . . .
H4B H -0.0672 0.6570 0.4008 0.096 Uiso 1 1 calc R U . . .
C5B C -0.0270(3) 0.7377(6) 0.3639(3) 0.0593(18) Uani 1 1 d . . . . .
C6B C 0.0023(3) 0.8472(7) 0.4012(3) 0.066(2) Uani 1 1 d . . . . .
H6B H 0.0040 0.8324 0.4364 0.079 Uiso 1 1 calc R U . . .
C7B C -0.0297(3) 0.9683(8) 0.3756(4) 0.076(2) Uani 1 1 d . U . . .
C8B C -0.0650(3) 1.0287(9) 0.3906(4) 0.096(3) Uani 1 1 d . U . . .
H8B H -0.0688 1.0014 0.4203 0.116 Uiso 1 1 calc R U . . .
C9B C -0.0946(4) 1.1329(10) 0.3587(5) 0.106(3) Uani 1 1 d . U . . .
H9B H -0.1196 1.1764 0.3672 0.127 Uiso 1 1 calc R U . . .
C10B C -0.0894(4) 1.1750(9) 0.3165(5) 0.111(3) Uani 1 1 d . U . . .
H10B H -0.1101 1.2454 0.2955 0.133 Uiso 1 1 calc R U . . .
C11B C -0.0520(3) 1.1091(7) 0.3058(4) 0.081(2) Uani 1 1 d . U . . .
H11B H -0.0465 1.1371 0.2771 0.097 Uiso 1 1 calc R U . . .
C12B C 0.0881(2) 0.7375(6) 0.4204(3) 0.0501(15) Uani 1 1 d . . . . .
H12C H 0.0623 0.6640 0.4085 0.060 Uiso 1 1 calc R U . . .
H12D H 0.1101 0.7319 0.4592 0.060 Uiso 1 1 calc R U . . .
C13B C 0.1248(2) 0.7286(5) 0.3955(2) 0.0389(12) Uani 1 1 d . . . . .
C14B C 0.1747(2) 0.6607(5) 0.4216(3) 0.0486(14) Uani 1 1 d . . . . .
H14B H 0.1842 0.6179 0.4540 0.058 Uiso 1 1 calc R U . . .
C15B C 0.2087(2) 0.6574(6) 0.4000(3) 0.0547(16) Uani 1 1 d . . . . .
H15B H 0.2422 0.6118 0.4170 0.066 Uiso 1 1 calc R U . . .
C16B C 0.1940(2) 0.7221(5) 0.3521(2) 0.0454(14) Uani 1 1 d . . . . .
C17B C 0.2285(3) 0.7272(7) 0.3286(3) 0.0635(19) Uani 1 1 d . . . . .
H17B H 0.2625 0.6831 0.3447 0.076 Uiso 1 1 calc R U . . .
C18B C 0.2145(3) 0.7934(8) 0.2836(3) 0.071(2) Uani 1 1 d . . . . .
H18B H 0.2382 0.7950 0.2682 0.086 Uiso 1 1 calc R U . . .
C19B C 0.1642(3) 0.8607(7) 0.2593(3) 0.070(2) Uani 1 1 d . . . . .
H19B H 0.1545 0.9090 0.2280 0.083 Uiso 1 1 calc R U . . .
C20B C 0.1299(2) 0.8559(6) 0.2807(3) 0.0542(16) Uani 1 1 d . . . . .
H20B H 0.0961 0.9005 0.2641 0.065 Uiso 1 1 calc R U . . .
C21B C 0.1435(2) 0.7865(5) 0.3267(2) 0.0394(12) Uani 1 1 d . . . . .
C22B C 0.0875(3) 0.9628(7) 0.4456(3) 0.068(2) Uani 1 1 d . . . . .
H22C H 0.0831 0.9483 0.4775 0.081 Uiso 1 1 calc R U . . .
H22D H 0.0711 1.0476 0.4306 0.081 Uiso 1 1 calc R U . . .
C23B C 0.1485(2) 0.9675(6) 0.4617(3) 0.0559(17) Uani 1 1 d . . . . .
C24B C 0.1869(3) 0.9213(6) 0.5126(3) 0.0578(17) Uani 1 1 d . . . . .
H24B H 0.1754 0.8954 0.5376 0.069 Uiso 1 1 calc R U . . .
C25B C 0.2401(3) 0.9153(6) 0.5243(3) 0.0536(16) Uani 1 1 d . . . . .
H25B H 0.2664 0.8851 0.5579 0.064 Uiso 1 1 calc R U . . .
C26B C 0.2565(2) 0.9536(6) 0.4869(3) 0.0548(17) Uani 1 1 d . . . . .
C27B C 0.3110(3) 0.9421(7) 0.4952(3) 0.0661(19) Uani 1 1 d . . . . .
H27B H 0.3388 0.9080 0.5272 0.079 Uiso 1 1 calc R U . . .
C28B C 0.3222(3) 0.9804(8) 0.4569(4) 0.083(2) Uani 1 1 d . . . . .
H28B H 0.3589 0.9759 0.4630 0.100 Uiso 1 1 calc R U . . .
C29B C 0.2822(3) 1.0273(8) 0.4078(3) 0.081(2) Uani 1 1 d . . . . .
H29B H 0.2920 1.0502 0.3813 0.098 Uiso 1 1 calc R U . . .
C30B C 0.2304(3) 1.0397(7) 0.3985(3) 0.071(2) Uani 1 1 d . . . . .
H30B H 0.2036 1.0735 0.3658 0.085 Uiso 1 1 calc R U . . .
C31B C 0.2157(2) 1.0023(5) 0.4376(3) 0.0527(16) Uani 1 1 d . . . . .
Cl3 Cl 0.59174(8) 0.15017(17) 0.33430(11) 0.1030(10) Uani 1 1 d D . . . .
O13 O 0.54697(18) 0.0661(4) 0.3148(2) 0.0854(17) Uani 1 1 d D U . . .
O14 O 0.6376(2) 0.1092(5) 0.3723(3) 0.108(2) Uani 1 1 d D U . . .
O15 O 0.57930(18) 0.2710(4) 0.31533(19) 0.0699(14) Uani 1 1 d D U . . .
O16 O 0.6154(4) 0.1054(9) 0.2914(4) 0.070(5) Uani 0.411(12) 1 d D U P A 1
O16B O 0.5787(5) 0.1922(12) 0.3801(5) 0.174(7) Uani 0.589(12) 1 d D U P A 2
Cl4 Cl 0.08067(7) 0.38130(16) 0.34408(8) 0.0665(5) Uani 1 1 d . . . . .
O17 O 0.1126(7) 0.3391(14) 0.3195(7) 0.290(7) Uani 1 1 d . U . . .
O18 O 0.0406(2) 0.2919(5) 0.3199(3) 0.132(3) Uani 1 1 d . U . . .
O19 O 0.1181(4) 0.3551(8) 0.3901(4) 0.177(4) Uani 1 1 d . U . . .
O20 O 0.0699(3) 0.5000(5) 0.3243(2) 0.118(2) Uani 1 1 d . U . . .
Cl1 Cl 0.37289(6) 0.5456(2) 0.43946(7) 0.0653(5) Uani 1 1 d . . . . .
O5 O 0.3349(2) 0.5884(7) 0.4558(2) 0.116(3) Uani 1 1 d . . . . .
O6 O 0.42677(18) 0.5840(5) 0.47602(18) 0.0737(14) Uani 1 1 d . . . . .
O7 O 0.35845(18) 0.5881(5) 0.38727(17) 0.0702(14) Uani 1 1 d . . . . .
O8 O 0.3719(2) 0.4053(6) 0.4387(3) 0.1001(19) Uani 1 1 d . . . . .
Cl2 Cl 0.12491(8) 0.3779(2) 0.05880(8) 0.0805(6) Uani 1 1 d . . . . .
O9 O 0.0908(2) 0.2695(6) 0.0362(2) 0.101(2) Uani 1 1 d . . . . .
O10 O 0.15674(19) 0.4074(5) 0.0332(2) 0.0772(15) Uani 1 1 d . . . . .
O11 O 0.1568(4) 0.3560(12) 0.1111(3) 0.231(6) Uani 1 1 d . . . . .
O12 O 0.0909(5) 0.4894(10) 0.0523(6) 0.247(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.7893(8) . yes
Fe1 O2 2.013(3) . yes
Fe1 N4 2.140(4) . yes
Fe1 N1 2.156(4) . yes
Fe1 N3 2.200(4) . yes
Fe1 N2 2.287(5) . yes
O1 Fe1 1.7894(8) 2_655 yes
O2 H2A 0.9962 . ?
O2 H2B 0.9135 . ?
N1 C1 1.334(7) . ?
N1 C5 1.355(6) . ?
N2 C6 1.480(7) . ?
N2 C12 1.489(6) . ?
N2 C22 1.491(7) . ?
N3 C11 1.338(7) . ?
N3 C7 1.343(6) . ?
N4 C13 1.331(7) . ?
N4 C21 1.391(6) . ?
N5 C23 1.309(7) . ?
N5 C31 1.362(7) . ?
C1 C2 1.384(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.396(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.515(7) . ?
C6 C7 1.513(8) . ?
C6 H6 1.0000 . ?
C7 C8 1.385(7) . ?
C8 C9 1.399(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.494(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.418(7) . ?
C14 C15 1.362(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(8) . ?
C15 H15 0.9500 . ?
C16 C21 1.405(7) . ?
C16 C17 1.418(8) . ?
C17 C18 1.346(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.417(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.409(7) . ?
C20 H20 0.9500 . ?
C22 C23 1.546(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.416(8) . ?
C24 C25 1.361(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.419(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.409(9) . ?
C26 C31 1.428(8) . ?
C27 C28 1.373(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.414(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.356(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.405(9) . ?
C30 H30 0.9500 . ?
Fe1B O1B 1.7845(10) . yes
Fe1B O2B 2.016(4) . yes
Fe1B N4B 2.155(4) . yes
Fe1B N3B 2.168(5) . yes
Fe1B N1B 2.209(5) . yes
Fe1B N2B 2.265(6) . yes
O1B Fe1B 1.7844(10) 2 yes
O2B H2BA 0.8881 . ?
O2B H2BB 0.8873 . ?
N1B C5B 1.329(8) . ?
N1B C1B 1.346(7) . ?
N2B C6B 1.470(7) . ?
N2B C12B 1.477(7) . ?
N2B C22B 1.489(8) . ?
N3B C7B 1.331(10) . ?
N3B C11B 1.344(9) . ?
N4B C13B 1.307(7) . ?
N4B C21B 1.406(7) . ?
N5B C23B 1.315(8) . ?
N5B C31B 1.358(7) . ?
C1B C2B 1.372(9) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.361(10) . ?
C2B H2BC 0.9500 . ?
C3B C4B 1.402(10) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.382(9) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.510(9) . ?
C6B C7B 1.513(11) . ?
C6B H6B 1.0000 . ?
C7B C8B 1.391(10) . ?
C8B C9B 1.404(13) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.357(14) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.392(11) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12B C13B 1.499(8) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.415(7) . ?
C14B C15B 1.351(8) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.406(8) . ?
C15B H15B 0.9500 . ?
C16B C21B 1.409(7) . ?
C16B C17B 1.410(8) . ?
C17B C18B 1.348(9) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.418(9) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.353(9) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.393(8) . ?
C20B H20B 0.9500 . ?
C22B C23B 1.533(8) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.429(9) . ?
C24B C25B 1.355(8) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.407(9) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.424(9) . ?
C26B C31B 1.427(9) . ?
C27B C28B 1.336(10) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.410(11) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.343(10) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.415(10) . ?
C30B H30B 0.9500 . ?
Cl3 O14 1.301(5) . ?
Cl3 O15 1.343(4) . ?
Cl3 O13 1.402(4) . ?
Cl3 O16B 1.579(12) . ?
Cl3 O16 1.708(8) . ?
Cl4 O19 1.271(7) . ?
Cl4 O20 1.327(5) . ?
Cl4 O18 1.361(6) . ?
Cl4 O17 1.436(15) . ?
Cl1 O5 1.414(5) . ?
Cl1 O6 1.424(5) . ?
Cl1 O7 1.427(4) . ?
Cl1 O8 1.452(6) . ?
Cl2 O11 1.359(7) . ?
Cl2 O9 1.415(5) . ?
Cl2 O10 1.422(5) . ?
Cl2 O12 1.447(9) . ?

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 Fe1 O2 99.90(16) . . ?
O1 Fe1 N4 109.83(15) . . ?
O2 Fe1 N4 85.97(14) . . ?
O1 Fe1 N1 100.13(15) . . ?
O2 Fe1 N1 88.05(15) . . ?
N4 Fe1 N1 150.02(17) . . ?
O1 Fe1 N3 91.64(16) . . ?
O2 Fe1 N3 166.52(16) . . ?
N4 Fe1 N3 96.70(15) . . ?
N1 Fe1 N3 83.05(16) . . ?
O1 Fe1 N2 165.00(14) . . ?
O2 Fe1 N2 94.17(15) . . ?
N4 Fe1 N2 76.13(16) . . ?
N1 Fe1 N2 75.04(16) . . ?
N3 Fe1 N2 73.79(16) . . ?
Fe1 O1 Fe1 175.3(3) . 2_655 ?
Fe1 O2 H2A 134.1 . . ?
Fe1 O2 H2B 112.2 . . ?
H2A O2 H2B 113.6 . . ?
C1 N1 C5 119.5(4) . . ?
C1 N1 Fe1 126.5(4) . . ?
C5 N1 Fe1 113.9(3) . . ?
C6 N2 C12 112.9(4) . . ?
C6 N2 C22 109.6(4) . . ?
C12 N2 C22 111.0(4) . . ?
C6 N2 Fe1 98.4(3) . . ?
C12 N2 Fe1 105.3(3) . . ?
C22 N2 Fe1 119.2(3) . . ?
C11 N3 C7 119.2(4) . . ?
C11 N3 Fe1 127.4(4) . . ?
C7 N3 Fe1 113.3(3) . . ?
C13 N4 C21 118.4(4) . . ?
C13 N4 Fe1 116.5(3) . . ?
C21 N4 Fe1 124.9(3) . . ?
C23 N5 C31 119.6(5) . . ?
N1 C1 C2 122.6(6) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.1(5) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 120.4(5) . . ?
N1 C5 C6 113.8(4) . . ?
C4 C5 C6 125.6(5) . . ?
N2 C6 C7 108.4(4) . . ?
N2 C6 C5 108.8(4) . . ?
C7 C6 C5 105.2(5) . . ?
N2 C6 H6 111.4 . . ?
C7 C6 H6 111.4 . . ?
C5 C6 H6 111.4 . . ?
N3 C7 C8 123.1(5) . . ?
N3 C7 C6 114.0(4) . . ?
C8 C7 C6 122.8(5) . . ?
C7 C8 C9 116.8(6) . . ?
C7 C8 H8 121.6 . . ?
C9 C8 H8 121.6 . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.5(6) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N3 C11 C10 121.5(6) . . ?
N3 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
N2 C12 C13 110.8(4) . . ?
N2 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N4 C13 C14 122.7(5) . . ?
N4 C13 C12 117.8(5) . . ?
C14 C13 C12 119.5(5) . . ?
C15 C14 C13 118.8(5) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C21 118.8(5) . . ?
C15 C16 C17 122.6(5) . . ?
C21 C16 C17 118.6(6) . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 121.7(6) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 118.4(6) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 121.1(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
N4 C21 C16 121.0(5) . . ?
N4 C21 C20 119.4(4) . . ?
C16 C21 C20 119.5(5) . . ?
N2 C22 C23 112.3(4) . . ?
N2 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
N2 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N5 C23 C24 123.3(6) . . ?
N5 C23 C22 117.3(5) . . ?
C24 C23 C22 119.4(6) . . ?
C25 C24 C23 118.8(6) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 119.3(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 124.4(6) . . ?
C27 C26 C31 117.4(7) . . ?
C25 C26 C31 118.2(6) . . ?
C28 C27 C26 121.9(7) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 118.7(7) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 122.1(7) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 119.2(7) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N5 C31 C30 118.6(6) . . ?
N5 C31 C26 120.7(6) . . ?
C30 C31 C26 120.7(6) . . ?
O1B Fe1B O2B 100.08(19) . . ?
O1B Fe1B N4B 109.93(16) . . ?
O2B Fe1B N4B 85.13(16) . . ?
O1B Fe1B N3B 100.2(2) . . ?
O2B Fe1B N3B 89.39(19) . . ?
N4B Fe1B N3B 149.9(2) . . ?
O1B Fe1B N1B 91.06(18) . . ?
O2B Fe1B N1B 167.0(2) . . ?
N4B Fe1B N1B 97.40(17) . . ?
N3B Fe1B N1B 82.0(2) . . ?
O1B Fe1B N2B 164.45(16) . . ?
O2B Fe1B N2B 94.66(18) . . ?
N4B Fe1B N2B 76.05(17) . . ?
N3B Fe1B N2B 74.9(2) . . ?
N1B Fe1B N2B 73.74(19) . . ?
Fe1B O1B Fe1B 178.8(3) 2 . ?
Fe1B O2B H2BA 110.4 . . ?
Fe1B O2B H2BB 110.2 . . ?
H2BA O2B H2BB 108.3 . . ?
C5B N1B C1B 119.6(5) . . ?
C5B N1B Fe1B 113.2(4) . . ?
C1B N1B Fe1B 126.9(4) . . ?
C6B N2B C12B 113.0(5) . . ?
C6B N2B C22B 109.4(5) . . ?
C12B N2B C22B 110.9(5) . . ?
C6B N2B Fe1B 98.5(4) . . ?
C12B N2B Fe1B 105.2(4) . . ?
C22B N2B Fe1B 119.5(5) . . ?
C7B N3B C11B 119.9(7) . . ?
C7B N3B Fe1B 114.2(5) . . ?
C11B N3B Fe1B 125.8(6) . . ?
C13B N4B C21B 119.3(4) . . ?
C13B N4B Fe1B 116.2(4) . . ?
C21B N4B Fe1B 124.1(4) . . ?
C23B N5B C31B 119.0(6) . . ?
N1B C1B C2B 120.7(7) . . ?
N1B C1B H1B 119.6 . . ?
C2B C1B H1B 119.6 . . ?
C3B C2B C1B 120.6(7) . . ?
C3B C2B H2BC 119.7 . . ?
C1B C2B H2BC 119.7 . . ?
C2B C3B C4B 118.9(7) . . ?
C2B C3B H3B 120.6 . . ?
C4B C3B H3B 120.6 . . ?
C5B C4B C3B 117.8(7) . . ?
C5B C4B H4B 121.1 . . ?
C3B C4B H4B 121.1 . . ?
N1B C5B C4B 122.5(6) . . ?
N1B C5B C6B 113.5(5) . . ?
C4B C5B C6B 124.0(6) . . ?
N2B C6B C5B 109.3(5) . . ?
N2B C6B C7B 108.7(6) . . ?
C5B C6B C7B 106.1(6) . . ?
N2B C6B H6B 110.9 . . ?
C5B C6B H6B 110.9 . . ?
C7B C6B H6B 110.9 . . ?
N3B C7B C8B 122.7(9) . . ?
N3B C7B C6B 113.1(6) . . ?
C8B C7B C6B 124.1(9) . . ?
C7B C8B C9B 115.2(10) . . ?
C7B C8B H8B 122.4 . . ?
C9B C8B H8B 122.4 . . ?
C10B C9B C8B 123.6(9) . . ?
C10B C9B H9B 118.2 . . ?
C8B C9B H9B 118.2 . . ?
C9B C10B C11B 116.3(10) . . ?
C9B C10B H10B 121.9 . . ?
C11B C10B H10B 121.9 . . ?
N3B C11B C10B 122.2(10) . . ?
N3B C11B H11B 118.9 . . ?
C10B C11B H11B 118.9 . . ?
N2B C12B C13B 111.0(5) . . ?
N2B C12B H12C 109.4 . . ?
C13B C12B H12C 109.4 . . ?
N2B C12B H12D 109.4 . . ?
C13B C12B H12D 109.4 . . ?
H12C C12B H12D 108.0 . . ?
N4B C13B C14B 122.9(5) . . ?
N4B C13B C12B 117.4(5) . . ?
C14B C13B C12B 119.6(5) . . ?
C15B C14B C13B 119.4(6) . . ?
C15B C14B H14B 120.3 . . ?
C13B C14B H14B 120.3 . . ?
C14B C15B C16B 119.4(6) . . ?
C14B C15B H15B 120.3 . . ?
C16B C15B H15B 120.3 . . ?
C15B C16B C21B 119.6(5) . . ?
C15B C16B C17B 122.4(5) . . ?
C21B C16B C17B 118.0(6) . . ?
C18B C17B C16B 121.4(6) . . ?
C18B C17B H17B 119.3 . . ?
C16B C17B H17B 119.3 . . ?
C17B C18B C19B 119.9(6) . . ?
C17B C18B H18B 120.1 . . ?
C19B C18B H18B 120.1 . . ?
C20B C19B C18B 119.9(7) . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C21B 120.9(6) . . ?
C19B C20B H20B 119.5 . . ?
C21B C20B H20B 119.5 . . ?
C20B C21B N4B 120.8(5) . . ?
C20B C21B C16B 119.8(5) . . ?
N4B C21B C16B 119.3(5) . . ?
N2B C22B C23B 113.8(5) . . ?
N2B C22B H22C 108.8 . . ?
C23B C22B H22C 108.8 . . ?
N2B C22B H22D 108.8 . . ?
C23B C22B H22D 108.8 . . ?
H22C C22B H22D 107.7 . . ?
N5B C23B C24B 123.1(6) . . ?
N5B C23B C22B 117.5(6) . . ?
C24B C23B C22B 119.2(7) . . ?
C25B C24B C23B 118.3(7) . . ?
C25B C24B H24B 120.9 . . ?
C23B C24B H24B 120.9 . . ?
C24B C25B C26B 120.3(6) . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B H25B 119.9 . . ?
C25B C26B C27B 123.2(6) . . ?
C25B C26B C31B 117.8(6) . . ?
C27B C26B C31B 118.9(7) . . ?
C28B C27B C26B 118.5(7) . . ?
C28B C27B H27B 120.7 . . ?
C26B C27B H27B 120.7 . . ?
C27B C28B C29B 123.0(8) . . ?
C27B C28B H28B 118.5 . . ?
C29B C28B H28B 118.5 . . ?
C30B C29B C28B 120.2(8) . . ?
C30B C29B H29B 119.9 . . ?
C28B C29B H29B 119.9 . . ?
C29B C30B C31B 119.7(7) . . ?
C29B C30B H30B 120.1 . . ?
C31B C30B H30B 120.1 . . ?
N5B C31B C30B 119.0(6) . . ?
N5B C31B C26B 121.4(7) . . ?
C30B C31B C26B 119.6(6) . . ?
O14 Cl3 O15 127.5(3) . . ?
O14 Cl3 O13 118.1(3) . . ?
O15 Cl3 O13 113.8(3) . . ?
O14 Cl3 O16B 84.8(5) . . ?
O15 Cl3 O16B 88.0(5) . . ?
O13 Cl3 O16B 89.8(5) . . ?
O14 Cl3 O16 87.6(5) . . ?
O15 Cl3 O16 94.2(4) . . ?
O13 Cl3 O16 96.5(4) . . ?
O19 Cl4 O20 123.6(5) . . ?
O19 Cl4 O18 117.5(5) . . ?
O20 Cl4 O18 116.3(4) . . ?
O19 Cl4 O17 93.0(8) . . ?
O20 Cl4 O17 98.0(7) . . ?
O18 Cl4 O17 95.1(7) . . ?
O5 Cl1 O6 111.0(4) . . ?
O5 Cl1 O7 111.5(3) . . ?
O6 Cl1 O7 111.7(3) . . ?
O5 Cl1 O8 107.9(4) . . ?
O6 Cl1 O8 107.2(3) . . ?
O7 Cl1 O8 107.3(4) . . ?
O11 Cl2 O9 108.9(5) . . ?
O11 Cl2 O10 111.5(5) . . ?
O9 Cl2 O10 112.3(3) . . ?
O11 Cl2 O12 108.9(8) . . ?
O9 Cl2 O12 108.5(6) . . ?
O10 Cl2 O12 106.8(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -1.8(8) . . . . ?
Fe1 N1 C1 C2 174.2(4) . . . . ?
N1 C1 C2 C3 0.3(8) . . . . ?
C1 C2 C3 C4 1.3(9) . . . . ?
C2 C3 C4 C5 -1.4(9) . . . . ?
C1 N1 C5 C4 1.7(8) . . . . ?
Fe1 N1 C5 C4 -174.9(4) . . . . ?
C1 N1 C5 C6 176.9(5) . . . . ?
Fe1 N1 C5 C6 0.4(6) . . . . ?
C3 C4 C5 N1 0.0(9) . . . . ?
C3 C4 C5 C6 -174.7(5) . . . . ?
C12 N2 C6 C7 -52.7(6) . . . . ?
C22 N2 C6 C7 -176.9(4) . . . . ?
Fe1 N2 C6 C7 57.9(4) . . . . ?
C12 N2 C6 C5 -166.7(4) . . . . ?
C22 N2 C6 C5 69.1(5) . . . . ?
Fe1 N2 C6 C5 -56.0(4) . . . . ?
N1 C5 C6 N2 41.1(6) . . . . ?
C4 C5 C6 N2 -143.9(5) . . . . ?
N1 C5 C6 C7 -74.8(5) . . . . ?
C4 C5 C6 C7 100.2(6) . . . . ?
C11 N3 C7 C8 -0.2(8) . . . . ?
Fe1 N3 C7 C8 175.0(4) . . . . ?
C11 N3 C7 C6 -177.0(4) . . . . ?
Fe1 N3 C7 C6 -1.9(5) . . . . ?
N2 C6 C7 N3 -41.1(6) . . . . ?
C5 C6 C7 N3 75.2(5) . . . . ?
N2 C6 C7 C8 142.1(5) . . . . ?
C5 C6 C7 C8 -101.6(6) . . . . ?
N3 C7 C8 C9 -1.6(8) . . . . ?
C6 C7 C8 C9 174.9(5) . . . . ?
C7 C8 C9 C10 1.8(9) . . . . ?
C8 C9 C10 C11 -0.3(9) . . . . ?
C7 N3 C11 C10 1.9(8) . . . . ?
Fe1 N3 C11 C10 -172.6(4) . . . . ?
C9 C10 C11 N3 -1.6(8) . . . . ?
C6 N2 C12 C13 144.8(5) . . . . ?
C22 N2 C12 C13 -91.8(5) . . . . ?
Fe1 N2 C12 C13 38.5(5) . . . . ?
C21 N4 C13 C14 -4.3(7) . . . . ?
Fe1 N4 C13 C14 -179.2(4) . . . . ?
C21 N4 C13 C12 176.8(4) . . . . ?
Fe1 N4 C13 C12 1.9(6) . . . . ?
N2 C12 C13 N4 -29.3(7) . . . . ?
N2 C12 C13 C14 151.7(5) . . . . ?
N4 C13 C14 C15 2.8(8) . . . . ?
C12 C13 C14 C15 -178.2(5) . . . . ?
C13 C14 C15 C16 -0.2(9) . . . . ?
C14 C15 C16 C21 -0.6(9) . . . . ?
C14 C15 C16 C17 176.5(6) . . . . ?
C15 C16 C17 C18 -179.4(6) . . . . ?
C21 C16 C17 C18 -2.2(9) . . . . ?
C16 C17 C18 C19 3.3(10) . . . . ?
C17 C18 C19 C20 -1.6(9) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C13 N4 C21 C16 3.3(7) . . . . ?
Fe1 N4 C21 C16 177.7(4) . . . . ?
C13 N4 C21 C20 -174.4(5) . . . . ?
Fe1 N4 C21 C20 0.1(6) . . . . ?
C15 C16 C21 N4 -0.8(8) . . . . ?
C17 C16 C21 N4 -178.1(5) . . . . ?
C15 C16 C21 C20 176.8(5) . . . . ?
C17 C16 C21 C20 -0.5(8) . . . . ?
C19 C20 C21 N4 179.8(5) . . . . ?
C19 C20 C21 C16 2.1(8) . . . . ?
C6 N2 C22 C23 169.3(5) . . . . ?
C12 N2 C22 C23 43.9(6) . . . . ?
Fe1 N2 C22 C23 -78.6(5) . . . . ?
C31 N5 C23 C24 4.7(8) . . . . ?
C31 N5 C23 C22 -175.0(5) . . . . ?
N2 C22 C23 N5 73.6(6) . . . . ?
N2 C22 C23 C24 -106.1(6) . . . . ?
N5 C23 C24 C25 -4.4(9) . . . . ?
C22 C23 C24 C25 175.3(5) . . . . ?
C23 C24 C25 C26 1.8(9) . . . . ?
C24 C25 C26 C27 -177.4(6) . . . . ?
C24 C25 C26 C31 0.2(8) . . . . ?
C25 C26 C27 C28 178.4(6) . . . . ?
C31 C26 C27 C28 0.7(9) . . . . ?
C26 C27 C28 C29 -0.6(11) . . . . ?
C27 C28 C29 C30 0.7(11) . . . . ?
C28 C29 C30 C31 -1.0(11) . . . . ?
C23 N5 C31 C30 176.5(5) . . . . ?
C23 N5 C31 C26 -2.5(8) . . . . ?
C29 C30 C31 N5 -177.7(6) . . . . ?
C29 C30 C31 C26 1.2(9) . . . . ?
C27 C26 C31 N5 177.9(5) . . . . ?
C25 C26 C31 N5 0.1(8) . . . . ?
C27 C26 C31 C30 -1.0(8) . . . . ?
C25 C26 C31 C30 -178.9(6) . . . . ?
C5B N1B C1B C2B 0.1(9) . . . . ?
Fe1B N1B C1B C2B -173.5(5) . . . . ?
N1B C1B C2B C3B -0.6(11) . . . . ?
C1B C2B C3B C4B 0.4(13) . . . . ?
C2B C3B C4B C5B 0.3(13) . . . . ?
C1B N1B C5B C4B 0.6(10) . . . . ?
Fe1B N1B C5B C4B 175.0(6) . . . . ?
C1B N1B C5B C6B -177.0(6) . . . . ?
Fe1B N1B C5B C6B -2.6(7) . . . . ?
C3B C4B C5B N1B -0.8(12) . . . . ?
C3B C4B C5B C6B 176.6(7) . . . . ?
C12B N2B C6B C5B -52.6(8) . . . . ?
C22B N2B C6B C5B -176.6(6) . . . . ?
Fe1B N2B C6B C5B 57.9(6) . . . . ?
C12B N2B C6B C7B -167.9(5) . . . . ?
C22B N2B C6B C7B 68.1(8) . . . . ?
Fe1B N2B C6B C7B -57.4(5) . . . . ?
N1B C5B C6B N2B -40.3(9) . . . . ?
C4B C5B C6B N2B 142.1(7) . . . . ?
N1B C5B C6B C7B 76.6(7) . . . . ?
C4B C5B C6B C7B -100.9(9) . . . . ?
C11B N3B C7B C8B -0.1(11) . . . . ?
Fe1B N3B C7B C8B -179.3(6) . . . . ?
C11B N3B C7B C6B 175.9(5) . . . . ?
Fe1B N3B C7B C6B -3.2(7) . . . . ?
N2B C6B C7B N3B 44.3(8) . . . . ?
C5B C6B C7B N3B -73.1(7) . . . . ?
N2B C6B C7B C8B -139.7(7) . . . . ?
C5B C6B C7B C8B 102.9(8) . . . . ?
N3B C7B C8B C9B 1.2(12) . . . . ?
C6B C7B C8B C9B -174.4(7) . . . . ?
C7B C8B C9B C10B -0.9(14) . . . . ?
C8B C9B C10B C11B -0.5(14) . . . . ?
C7B N3B C11B C10B -1.4(11) . . . . ?
Fe1B N3B C11B C10B 177.7(6) . . . . ?
C9B C10B C11B N3B 1.7(12) . . . . ?
C6B N2B C12B C13B 146.2(5) . . . . ?
C22B N2B C12B C13B -90.6(6) . . . . ?
Fe1B N2B C12B C13B 39.9(5) . . . . ?
C21B N4B C13B C14B -3.0(8) . . . . ?
Fe1B N4B C13B C14B -176.5(4) . . . . ?
C21B N4B C13B C12B 176.3(5) . . . . ?
Fe1B N4B C13B C12B 2.9(6) . . . . ?
N2B C12B C13B N4B -30.9(7) . . . . ?
N2B C12B C13B C14B 148.5(5) . . . . ?
N4B C13B C14B C15B 2.0(9) . . . . ?
C12B C13B C14B C15B -177.3(5) . . . . ?
C13B C14B C15B C16B 0.4(9) . . . . ?
C14B C15B C16B C21B -1.6(9) . . . . ?
C14B C15B C16B C17B 177.2(6) . . . . ?
C15B C16B C17B C18B -177.7(7) . . . . ?
C21B C16B C17B C18B 1.1(10) . . . . ?
C16B C17B C18B C19B 0.6(12) . . . . ?
C17B C18B C19B C20B -1.4(12) . . . . ?
C18B C19B C20B C21B 0.6(11) . . . . ?
C19B C20B C21B N4B 177.3(6) . . . . ?
C19B C20B C21B C16B 1.1(10) . . . . ?
C13B N4B C21B C20B -174.6(5) . . . . ?
Fe1B N4B C21B C20B -1.7(7) . . . . ?
C13B N4B C21B C16B 1.6(8) . . . . ?
Fe1B N4B C21B C16B 174.5(4) . . . . ?
C15B C16B C21B C20B 176.9(6) . . . . ?
C17B C16B C21B C20B -2.0(9) . . . . ?
C15B C16B C21B N4B 0.6(8) . . . . ?
C17B C16B C21B N4B -178.2(5) . . . . ?
C6B N2B C22B C23B 169.2(6) . . . . ?
C12B N2B C22B C23B 44.0(8) . . . . ?
Fe1B N2B C22B C23B -78.5(7) . . . . ?
C31B N5B C23B C24B 3.8(9) . . . . ?
C31B N5B C23B C22B -173.2(5) . . . . ?
N2B C22B C23B N5B 70.8(8) . . . . ?
N2B C22B C23B C24B -106.3(7) . . . . ?
N5B C23B C24B C25B -2.9(9) . . . . ?
C22B C23B C24B C25B 174.0(5) . . . . ?
C23B C24B C25B C26B -0.2(9) . . . . ?
C24B C25B C26B C27B -175.8(6) . . . . ?
C24B C25B C26B C31B 2.0(9) . . . . ?
C25B C26B C27B C28B 179.5(7) . . . . ?
C31B C26B C27B C28B 1.6(10) . . . . ?
C26B C27B C28B C29B -2.4(12) . . . . ?
C27B C28B C29B C30B 2.5(14) . . . . ?
C28B C29B C30B C31B -1.7(12) . . . . ?
C23B N5B C31B C30B 176.0(6) . . . . ?
C23B N5B C31B C26B -1.8(8) . . . . ?
C29B C30B C31B N5B -176.8(6) . . . . ?
C29B C30B C31B C26B 1.0(10) . . . . ?
C25B C26B C31B N5B -1.1(9) . . . . ?
C27B C26B C31B N5B 176.8(6) . . . . ?
C25B C26B C31B C30B -178.9(6) . . . . ?
C27B C26B C31B C30B -0.9(9) . . . . ?

_refine_diff_density_max         1.087
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.095

# SQUEEZE RESULTS (Version = 150616)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.025 0.316 0.048 66 21 ' '
2 0.025 0.316 0.452 66 21 ' '
3 -0.025 0.684 0.548 66 21 ' '
4 0.025 0.684 0.952 66 21 ' '
5 0.254 0.207 0.264 175 55 ' '
6 0.254 0.793 0.764 175 55 ' '
7 0.500 -0.000 0.500 146 46 ' '
8 0.500 1.000 1.000 146 46 ' '
9 0.746 0.207 0.236 175 55 ' '
10 0.746 0.793 0.736 174 55 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The contribution of the missing solvent to the calculated structure factors
was taken into account with the BYPASS algorithm (van der Sluis & Spek, 1990),
implemented as the SQUEEZE option in PLATON (Spek, 2003).
;




