# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_NO3@100K
_database_code_depnum_ccdc_archive 'CCDC 2367591'
loop_
_audit_author_name
_audit_author_address
'Xinli Liu'
;Nanjing University
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_audit_creation_date             2024-07-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 Br2 Fe N4 O2, N O3, C H4 O'
_chemical_formula_sum            'C41 H28 Br2 Fe N5 O6'
_chemical_formula_weight         902.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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'

_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                   11.352(3)
_cell_length_b                   12.600(3)
_cell_length_c                   13.448(3)
_cell_angle_alpha                110.230(7)
_cell_angle_beta                 94.715(8)
_cell_angle_gamma                103.082(8)
_cell_volume                     1730.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5191
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      53.859
_cell_measurement_theta_min      3.533
_shelx_estimated_absorpt_T_max   0.660
_shelx_estimated_absorpt_T_min   0.590
_exptl_absorpt_coefficient_mu    4.530
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1510 before and 0.0975 after correction.
 
For component 2:
 wR2(int) was 0.1551 before and 0.0941 after correction.
 The Ratio of minimum to maximum transmission is 0.56.

Final HKLF 4 output contains 24348 reflections, Rint = 0.0904
 (16320 with I > 3sig(I), Rint = 0.0856)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5871
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        52.980
_diffrn_reflns_theta_max         52.980
_diffrn_reflns_theta_min         3.095
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker D8 VENTURE metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4814
_reflns_number_total             5871
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         5871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1627P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2249
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.589(3)
 0.411(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C38(H38), C39(H39), C40(H40)
3.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
3.c Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.08834(8) 0.02665(7) 0.91173(7) 0.0420(3) Uani 1 1 d . . . . .
Br2 Br 0.62848(8) 0.02665(7) 0.25576(6) 0.0377(3) Uani 1 1 d . . . . .
Fe1 Fe 0.47106(10) 0.39420(7) 0.71528(8) 0.0216(3) Uani 1 1 d . . . . .
O1 O 0.6195(5) 0.5055(4) 0.7318(4) 0.0265(11) Uani 1 1 d . . . . .
O2 O 0.3940(5) 0.5122(4) 0.7796(4) 0.0248(11) Uani 1 1 d . . . . .
N1 N 0.5110(5) 0.3872(4) 0.8552(4) 0.0204(12) Uani 1 1 d . . . . .
N2 N 0.3201(6) 0.2724(5) 0.7029(5) 0.0260(14) Uani 1 1 d . . . . .
N3 N 0.5445(5) 0.2668(5) 0.6411(4) 0.0211(13) Uani 1 1 d . . . . .
N4 N 0.4263(5) 0.3903(5) 0.5723(4) 0.0225(12) Uani 1 1 d . . . . .
C1 C 0.3262(7) 0.5578(6) 0.7307(5) 0.0235(15) Uani 1 1 d . . . . .
C2 C 0.2796(8) 0.6482(6) 0.7993(6) 0.0317(17) Uani 1 1 d . . . . .
H2 H 0.301078 0.672844 0.875183 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2060(8) 0.6990(6) 0.7584(6) 0.0311(17) Uani 1 1 d . . . . .
H3 H 0.177624 0.758932 0.806743 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1689(6) 0.6660(6) 0.6448(6) 0.0262(15) Uani 1 1 d . . . . .
C5 C 0.2187(7) 0.5816(6) 0.5745(6) 0.0278(16) Uani 1 1 d . . . . .
C6 C 0.2999(7) 0.5263(5) 0.6173(6) 0.0242(15) Uani 1 1 d . . . . .
C7 C 0.3542(6) 0.4480(6) 0.5454(5) 0.0236(14) Uani 1 1 d . . . . .
H7 H 0.337148 0.436010 0.471364 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1867(8) 0.5536(7) 0.4619(6) 0.040(2) Uani 1 1 d . . . . .
H8 H 0.218133 0.496794 0.412958 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1124(9) 0.6061(8) 0.4229(7) 0.054(3) Uani 1 1 d . . . . .
H9 H 0.095178 0.588339 0.347692 0.064 Uiso 1 1 calc R U . . .
C10 C 0.0598(9) 0.6886(8) 0.4959(8) 0.050(2) Uani 1 1 d . . . . .
H10 H 0.004028 0.722243 0.468804 0.060 Uiso 1 1 calc R U . . .
C11 C 0.0904(9) 0.7182(8) 0.6037(7) 0.044(2) Uani 1 1 d . . . . .
H11 H 0.058177 0.775040 0.651870 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4706(7) 0.3099(6) 0.4916(5) 0.0232(15) Uani 1 1 d . . . . .
C13 C 0.4550(7) 0.2879(6) 0.3839(5) 0.0260(16) Uani 1 1 d . . . . .
H13 H 0.412177 0.330784 0.355666 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5025(7) 0.2017(6) 0.3144(6) 0.0287(16) Uani 1 1 d . . . . .
H14 H 0.489547 0.186211 0.239465 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5663(7) 0.1403(6) 0.3522(6) 0.0277(16) Uani 1 1 d . . . . .
C16 C 0.5847(7) 0.1589(6) 0.4632(6) 0.0286(16) Uani 1 1 d . . . . .
C17 C 0.6470(7) 0.0975(6) 0.5120(6) 0.0310(17) Uani 1 1 d . . . . .
H17 H 0.682131 0.039475 0.469222 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6558(7) 0.1223(6) 0.6190(6) 0.0303(17) Uani 1 1 d . . . . .
H18 H 0.697627 0.082114 0.651693 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6029(7) 0.2074(6) 0.6817(6) 0.0300(17) Uani 1 1 d . . . . .
H19 H 0.609501 0.223049 0.756561 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5341(6) 0.2434(5) 0.5318(5) 0.0207(14) Uani 1 1 d . . . . .
C21 C 0.7115(7) 0.5500(6) 0.8131(5) 0.0263(15) Uani 1 1 d . . . . .
C22 C 0.8128(7) 0.6377(6) 0.8053(6) 0.0304(17) Uani 1 1 d . . . . .
H22 H 0.809107 0.660423 0.745038 0.036 Uiso 1 1 calc R U . . .
C23 C 0.9140(8) 0.6879(7) 0.8848(6) 0.0378(19) Uani 1 1 d . . . . .
H23 H 0.979777 0.745766 0.878535 0.045 Uiso 1 1 calc R U . . .
C24 C 0.9245(7) 0.6571(6) 0.9756(6) 0.0321(17) Uani 1 1 d . . . . .
C25 C 0.8278(6) 0.5761(6) 0.9884(5) 0.0258(15) Uani 1 1 d . . . . .
C26 C 0.7172(8) 0.5201(5) 0.9056(6) 0.0242(14) Uani 1 1 d . . . . .
C27 C 0.8384(8) 0.5535(7) 1.0835(6) 0.041(2) Uani 1 1 d . . . . .
H27 H 0.771259 0.501470 1.095431 0.049 Uiso 1 1 calc R U . . .
C28 C 0.9457(8) 0.6058(8) 1.1610(6) 0.043(2) Uani 1 1 d . . . . .
H28 H 0.952198 0.587116 1.223522 0.052 Uiso 1 1 calc R U . . .
C29 C 1.0440(9) 0.6865(8) 1.1459(7) 0.052(3) Uani 1 1 d . . . . .
H29 H 1.116975 0.722799 1.198408 0.062 Uiso 1 1 calc R U . . .
C30 C 1.0338(8) 0.7123(7) 1.0553(7) 0.043(2) Uani 1 1 d . . . . .
H30 H 1.099680 0.767108 1.045177 0.051 Uiso 1 1 calc R U . . .
C31 C 0.6156(6) 0.4432(5) 0.9218(5) 0.0222(14) Uani 1 1 d . . . . .
H31 H 0.623881 0.430964 0.987564 0.027 Uiso 1 1 calc R U . . .
C32 C 0.4155(7) 0.3081(5) 0.8790(5) 0.0239(15) Uani 1 1 d . . . . .
C33 C 0.4163(8) 0.2849(6) 0.9718(6) 0.0305(17) Uani 1 1 d . . . . .
H33 H 0.483952 0.325518 1.029507 0.037 Uiso 1 1 calc R U . . .
C34 C 0.3177(8) 0.2015(6) 0.9812(6) 0.0311(17) Uani 1 1 d . . . . .
H34 H 0.319830 0.185189 1.045122 0.037 Uiso 1 1 calc R U . . .
C35 C 0.2168(7) 0.1423(6) 0.8990(6) 0.0309(16) Uani 1 1 d . . . . .
C36 C 0.2109(7) 0.1647(6) 0.8021(6) 0.0290(16) Uani 1 1 d . . . . .
C37 C 0.3117(7) 0.2474(5) 0.7938(5) 0.0250(15) Uani 1 1 d . . . . .
C38 C 0.1141(8) 0.1096(6) 0.7126(6) 0.0362(18) Uani 1 1 d . . . . .
H38 H 0.042599 0.055428 0.715893 0.043 Uiso 1 1 calc R U . . .
C39 C 0.1225(8) 0.1332(6) 0.6227(6) 0.0352(18) Uani 1 1 d . . . . .
H39 H 0.057972 0.095012 0.562210 0.042 Uiso 1 1 calc R U . . .
C40 C 0.2291(8) 0.2160(6) 0.6193(6) 0.0329(17) Uani 1 1 d . . . . .
H40 H 0.235326 0.231374 0.555276 0.040 Uiso 1 1 calc R U . . .
O3 O 0.1777(6) 0.0472(5) 0.3551(5) 0.0541(16) Uani 1 1 d . . . . .
O4 O 0.1726(5) 0.2221(5) 0.3727(4) 0.0381(13) Uani 1 1 d . . . . .
O5 O 0.2142(6) 0.1075(5) 0.2231(5) 0.0437(14) Uani 1 1 d . . . . .
N5 N 0.1890(6) 0.1247(6) 0.3162(6) 0.0390(16) Uani 1 1 d . . . . .
O6 O 0.3089(7) -0.0905(5) 0.1460(5) 0.0573(17) Uani 1 1 d . . . . .
H6 H 0.276391 -0.037199 0.177122 0.086 Uiso 1 1 calc R U . . .
C41 C 0.3513(11) -0.0729(8) 0.0551(8) 0.063(3) Uani 1 1 d . . . . .
H41A H 0.280856 -0.090272 -0.000778 0.094 Uiso 1 1 calc R U . . .
H41B H 0.403019 -0.125149 0.027092 0.094 Uiso 1 1 calc R U . . .
H41C H 0.399381 0.009052 0.076206 0.094 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
Br1 C35 1.879(7) . ?
Br2 C15 1.885(7) . ?
Fe1 O1 1.873(5) . ?
Fe1 O2 1.883(5) . ?
Fe1 N1 1.936(5) . ?
Fe1 N2 1.976(7) . ?
Fe1 N3 1.975(5) . ?
Fe1 N4 1.929(5) . ?
O1 C21 1.313(8) . ?
O2 C1 1.317(8) . ?
N1 C31 1.310(9) . ?
N1 C32 1.435(9) . ?
N2 C37 1.369(9) . ?
N2 C40 1.327(10) . ?
N3 C19 1.320(9) . ?
N3 C20 1.386(8) . ?
N4 C7 1.316(9) . ?
N4 C12 1.421(8) . ?
C1 C2 1.433(9) . ?
C1 C6 1.422(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.349(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.436(10) . ?
C4 C5 1.416(9) . ?
C4 C11 1.404(10) . ?
C5 C6 1.465(9) . ?
C5 C8 1.425(10) . ?
C6 C7 1.416(9) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.357(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.440(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.359(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(9) . ?
C12 C20 1.426(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.410(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.359(10) . ?
C15 C16 1.418(10) . ?
C16 C17 1.433(10) . ?
C16 C20 1.414(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.354(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.404(10) . ?
C19 H19 0.9500 . ?
C21 C22 1.441(10) . ?
C21 C26 1.420(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.407(12) . ?
C24 C25 1.387(10) . ?
C24 C30 1.430(11) . ?
C25 C26 1.463(10) . ?
C25 C27 1.404(11) . ?
C26 C31 1.414(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.410(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(13) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.377(10) . ?
C32 C37 1.432(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(11) . ?
C35 C36 1.425(10) . ?
C36 C37 1.403(10) . ?
C36 C38 1.413(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.347(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.423(11) . ?
C40 H40 0.9500 . ?
O3 N5 1.246(8) . ?
O4 N5 1.265(8) . ?
O5 N5 1.264(9) . ?
O6 H6 0.8400 . ?
O6 C41 1.418(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
O1 Fe1 O2 92.0(2) . . ?
O1 Fe1 N1 93.6(2) . . ?
O1 Fe1 N2 176.4(2) . . ?
O1 Fe1 N3 89.9(2) . . ?
O1 Fe1 N4 89.4(2) . . ?
O2 Fe1 N1 88.6(2) . . ?
O2 Fe1 N2 90.0(2) . . ?
O2 Fe1 N3 176.9(2) . . ?
O2 Fe1 N4 93.6(2) . . ?
N1 Fe1 N2 83.5(2) . . ?
N1 Fe1 N3 93.8(2) . . ?
N3 Fe1 N2 88.3(2) . . ?
N4 Fe1 N1 176.3(2) . . ?
N4 Fe1 N2 93.5(2) . . ?
N4 Fe1 N3 83.9(2) . . ?
C21 O1 Fe1 127.6(5) . . ?
C1 O2 Fe1 127.4(4) . . ?
C31 N1 Fe1 125.2(5) . . ?
C31 N1 C32 121.6(6) . . ?
C32 N1 Fe1 113.1(4) . . ?
C37 N2 Fe1 113.8(5) . . ?
C40 N2 Fe1 127.7(5) . . ?
C40 N2 C37 118.6(7) . . ?
C19 N3 Fe1 129.4(5) . . ?
C19 N3 C20 118.6(6) . . ?
C20 N3 Fe1 112.0(4) . . ?
C7 N4 Fe1 125.8(5) . . ?
C7 N4 C12 120.1(6) . . ?
C12 N4 Fe1 113.9(4) . . ?
O2 C1 C2 116.0(6) . . ?
O2 C1 C6 125.0(6) . . ?
C6 C1 C2 119.0(6) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(7) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.6(7) . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 117.5(6) . . ?
C11 C4 C3 121.8(7) . . ?
C11 C4 C5 120.6(7) . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 C8 117.3(6) . . ?
C8 C5 C6 122.0(6) . . ?
C1 C6 C5 118.6(6) . . ?
C7 C6 C1 122.1(6) . . ?
C7 C6 C5 119.1(6) . . ?
N4 C7 C6 125.6(6) . . ?
N4 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
C5 C8 H8 119.1 . . ?
C9 C8 C5 121.7(8) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(8) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(8) . . ?
C11 C10 H10 120.2 . . ?
C4 C11 H11 119.6 . . ?
C10 C11 C4 120.9(8) . . ?
C10 C11 H11 119.6 . . ?
N4 C12 C20 113.4(6) . . ?
C13 C12 N4 127.7(6) . . ?
C13 C12 C20 118.9(6) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(7) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(7) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 Br2 119.8(5) . . ?
C14 C15 C16 120.8(6) . . ?
C16 C15 Br2 119.4(5) . . ?
C15 C16 C17 125.9(7) . . ?
C20 C16 C15 117.2(6) . . ?
C20 C16 C17 116.8(7) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(7) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(7) . . ?
C19 C18 H18 120.1 . . ?
N3 C19 C18 122.9(7) . . ?
N3 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
N3 C20 C12 116.6(6) . . ?
N3 C20 C16 122.0(6) . . ?
C16 C20 C12 121.4(6) . . ?
O1 C21 C22 115.2(6) . . ?
O1 C21 C26 125.6(7) . . ?
C26 C21 C22 119.1(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(7) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.4(8) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C30 119.5(8) . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 C30 120.6(8) . . ?
C24 C25 C26 119.7(7) . . ?
C24 C25 C27 118.2(7) . . ?
C27 C25 C26 122.1(7) . . ?
C21 C26 C25 119.0(7) . . ?
C31 C26 C21 121.2(7) . . ?
C31 C26 C25 119.8(7) . . ?
C25 C27 H27 119.3 . . ?
C28 C27 C25 121.4(8) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(8) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(8) . . ?
C30 C29 H29 120.2 . . ?
C24 C30 H30 119.8 . . ?
C29 C30 C24 120.4(9) . . ?
C29 C30 H30 119.8 . . ?
N1 C31 C26 126.6(6) . . ?
N1 C31 H31 116.7 . . ?
C26 C31 H31 116.7 . . ?
C33 C32 N1 126.8(7) . . ?
C33 C32 C37 119.1(7) . . ?
C37 C32 N1 114.1(6) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(7) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(7) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 Br1 120.3(6) . . ?
C34 C35 C36 120.7(7) . . ?
C36 C35 Br1 118.9(6) . . ?
C37 C36 C35 117.0(7) . . ?
C37 C36 C38 116.9(7) . . ?
C38 C36 C35 126.1(7) . . ?
N2 C37 C32 115.4(6) . . ?
N2 C37 C36 122.7(7) . . ?
C36 C37 C32 121.8(6) . . ?
C36 C38 H38 119.7 . . ?
C39 C38 C36 120.5(8) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.3(7) . . ?
C40 C39 H39 120.3 . . ?
N2 C40 C39 121.9(7) . . ?
N2 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
O3 N5 O4 117.7(7) . . ?
O3 N5 O5 121.9(7) . . ?
O5 N5 O4 120.4(6) . . ?
C41 O6 H6 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
Br1 C35 C36 C37 -176.8(5) . . . . ?
Br1 C35 C36 C38 1.8(10) . . . . ?
Br2 C15 C16 C17 -0.7(10) . . . . ?
Br2 C15 C16 C20 -178.7(5) . . . . ?
Fe1 O1 C21 C22 -177.9(4) . . . . ?
Fe1 O1 C21 C26 1.2(10) . . . . ?
Fe1 O2 C1 C2 -179.1(5) . . . . ?
Fe1 O2 C1 C6 -1.0(10) . . . . ?
Fe1 N1 C31 C26 1.1(10) . . . . ?
Fe1 N1 C32 C33 -179.5(6) . . . . ?
Fe1 N1 C32 C37 1.9(7) . . . . ?
Fe1 N2 C37 C32 -3.4(8) . . . . ?
Fe1 N2 C37 C36 179.1(5) . . . . ?
Fe1 N2 C40 C39 -177.3(5) . . . . ?
Fe1 N3 C19 C18 -176.8(6) . . . . ?
Fe1 N3 C20 C12 -2.1(7) . . . . ?
Fe1 N3 C20 C16 177.3(5) . . . . ?
Fe1 N4 C7 C6 2.2(10) . . . . ?
Fe1 N4 C12 C13 -179.5(6) . . . . ?
Fe1 N4 C12 C20 3.1(7) . . . . ?
O1 Fe1 O2 C1 95.2(6) . . . . ?
O1 C21 C22 C23 -178.8(7) . . . . ?
O1 C21 C26 C25 178.7(6) . . . . ?
O1 C21 C26 C31 -5.2(11) . . . . ?
O2 Fe1 O1 C21 91.4(6) . . . . ?
O2 C1 C2 C3 -178.0(7) . . . . ?
O2 C1 C6 C5 177.5(7) . . . . ?
O2 C1 C6 C7 -5.5(11) . . . . ?
N1 Fe1 O1 C21 2.7(6) . . . . ?
N1 Fe1 O2 C1 -171.2(6) . . . . ?
N1 C32 C33 C34 -177.4(6) . . . . ?
N1 C32 C37 N2 1.0(9) . . . . ?
N1 C32 C37 C36 178.5(6) . . . . ?
N2 Fe1 O2 C1 -87.7(6) . . . . ?
N3 Fe1 O1 C21 -91.1(6) . . . . ?
N4 Fe1 O1 C21 -175.0(6) . . . . ?
N4 Fe1 O2 C1 5.7(6) . . . . ?
N4 C12 C13 C14 -178.0(7) . . . . ?
N4 C12 C20 N3 -0.6(9) . . . . ?
N4 C12 C20 C16 180.0(6) . . . . ?
C1 C2 C3 C4 0.4(12) . . . . ?
C1 C6 C7 N4 4.8(11) . . . . ?
C2 C1 C6 C5 -4.4(10) . . . . ?
C2 C1 C6 C7 172.5(7) . . . . ?
C2 C3 C4 C5 -3.8(11) . . . . ?
C2 C3 C4 C11 178.8(8) . . . . ?
C3 C4 C5 C6 3.0(10) . . . . ?
C3 C4 C5 C8 -176.8(7) . . . . ?
C3 C4 C11 C10 177.7(8) . . . . ?
C4 C5 C6 C1 1.0(10) . . . . ?
C4 C5 C6 C7 -176.0(7) . . . . ?
C4 C5 C8 C9 0.6(13) . . . . ?
C5 C4 C11 C10 0.4(13) . . . . ?
C5 C6 C7 N4 -178.3(7) . . . . ?
C5 C8 C9 C10 -2.6(15) . . . . ?
C6 C1 C2 C3 3.8(11) . . . . ?
C6 C5 C8 C9 -179.3(9) . . . . ?
C7 N4 C12 C13 5.1(11) . . . . ?
C7 N4 C12 C20 -172.4(6) . . . . ?
C8 C5 C6 C1 -179.2(7) . . . . ?
C8 C5 C6 C7 3.8(11) . . . . ?
C8 C9 C10 C11 3.6(16) . . . . ?
C9 C10 C11 C4 -2.5(15) . . . . ?
C11 C4 C5 C6 -179.5(7) . . . . ?
C11 C4 C5 C8 0.6(11) . . . . ?
C12 N4 C7 C6 177.1(7) . . . . ?
C12 C13 C14 C15 -1.3(11) . . . . ?
C13 C12 C20 N3 -178.3(6) . . . . ?
C13 C12 C20 C16 2.3(10) . . . . ?
C13 C14 C15 Br2 -179.6(5) . . . . ?
C13 C14 C15 C16 1.6(11) . . . . ?
C14 C15 C16 C17 178.1(7) . . . . ?
C14 C15 C16 C20 0.0(10) . . . . ?
C15 C16 C17 C18 -178.5(7) . . . . ?
C15 C16 C20 N3 178.6(6) . . . . ?
C15 C16 C20 C12 -2.0(10) . . . . ?
C16 C17 C18 C19 0.5(11) . . . . ?
C17 C16 C20 N3 0.4(10) . . . . ?
C17 C16 C20 C12 179.8(6) . . . . ?
C17 C18 C19 N3 -0.5(12) . . . . ?
C19 N3 C20 C12 -179.8(6) . . . . ?
C19 N3 C20 C16 -0.4(10) . . . . ?
C20 N3 C19 C18 0.5(11) . . . . ?
C20 C12 C13 C14 -0.7(10) . . . . ?
C20 C16 C17 C18 -0.4(10) . . . . ?
C21 C22 C23 C24 0.3(12) . . . . ?
C21 C26 C31 N1 3.9(11) . . . . ?
C22 C21 C26 C25 -2.2(9) . . . . ?
C22 C21 C26 C31 173.8(6) . . . . ?
C22 C23 C24 C25 -2.4(12) . . . . ?
C22 C23 C24 C30 179.3(7) . . . . ?
C23 C24 C25 C26 2.1(10) . . . . ?
C23 C24 C25 C27 -175.8(7) . . . . ?
C23 C24 C30 C29 177.7(8) . . . . ?
C24 C25 C26 C21 0.2(10) . . . . ?
C24 C25 C26 C31 -175.9(6) . . . . ?
C24 C25 C27 C28 -3.4(12) . . . . ?
C25 C24 C30 C29 -0.6(12) . . . . ?
C25 C26 C31 N1 180.0(6) . . . . ?
C25 C27 C28 C29 2.4(13) . . . . ?
C26 C21 C22 C23 2.0(10) . . . . ?
C26 C25 C27 C28 178.7(7) . . . . ?
C27 C25 C26 C21 178.0(7) . . . . ?
C27 C25 C26 C31 1.9(10) . . . . ?
C27 C28 C29 C30 -0.4(14) . . . . ?
C28 C29 C30 C24 -0.5(13) . . . . ?
C30 C24 C25 C26 -179.6(7) . . . . ?
C30 C24 C25 C27 2.5(11) . . . . ?
C31 N1 C32 C33 3.3(10) . . . . ?
C31 N1 C32 C37 -175.2(6) . . . . ?
C32 N1 C31 C26 177.9(6) . . . . ?
C32 C33 C34 C35 -1.1(11) . . . . ?
C33 C32 C37 N2 -177.7(6) . . . . ?
C33 C32 C37 C36 -0.2(10) . . . . ?
C33 C34 C35 Br1 177.7(5) . . . . ?
C33 C34 C35 C36 0.1(11) . . . . ?
C34 C35 C36 C37 0.8(10) . . . . ?
C34 C35 C36 C38 179.4(7) . . . . ?
C35 C36 C37 N2 176.6(6) . . . . ?
C35 C36 C37 C32 -0.8(10) . . . . ?
C35 C36 C38 C39 -176.0(7) . . . . ?
C36 C38 C39 C40 -1.1(12) . . . . ?
C37 N2 C40 C39 1.6(10) . . . . ?
C37 C32 C33 C34 1.1(10) . . . . ?
C37 C36 C38 C39 2.6(11) . . . . ?
C38 C36 C37 N2 -2.1(11) . . . . ?
C38 C36 C37 C32 -179.5(6) . . . . ?
C38 C39 C40 N2 -1.1(12) . . . . ?
C40 N2 C37 C32 177.6(6) . . . . ?
C40 N2 C37 C36 0.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.589(3)
2 0.411(3)
####################################################################### 
# 
# 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_OTfdesol@100K
_database_code_depnum_ccdc_archive 'CCDC 2384171'
loop_
_audit_author_name
_audit_author_address
'Xinli Liu'
;Nanjing University
China
;
_audit_update_record             
;
2024-09-15 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_audit_creation_date             2024-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 Br2 Fe N4 O2, C F3 O3 S, 0.6(H2 O)'
_chemical_formula_sum            'C41 H25.20 Br2 F3 Fe N4 O5.60 S'
_chemical_formula_weight         968.18
_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'
Br Br -0.2901 2.4595 '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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0553(8)
_cell_length_b                   12.1274(8)
_cell_length_c                   13.4499(9)
_cell_angle_alpha                107.357(2)
_cell_angle_beta                 90.604(2)
_cell_angle_gamma                102.644(2)
_cell_volume                     1825.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    2.731
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5120
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1448 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.6871.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29727
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.088
_diffrn_reflns_theta_max         25.088
_diffrn_reflns_theta_min         2.008
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_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                5684
_reflns_number_total             6398
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+3.5386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C004-S005 \\sim C41-S1
 with sigma of 0.02
 C004-F2A \\sim C41-F2
 with sigma of 0.02
 C004-F1A \\sim C41-F1
 with sigma of 0.02
 C004-F3A \\sim C41-F3
 with sigma of 0.02
 S005-O3A \\sim S1-O3
 with sigma of 0.02
 S005-O5A \\sim S1-O5
 with sigma of 0.02
 S005-O4A \\sim S1-O4
 with sigma of 0.02
 C004-O3A \\sim C41-O3
 with sigma of 0.04
 C004-O5A \\sim C41-O5
 with sigma of 0.04
 C004-O4A \\sim C41-O4
 with sigma of 0.04
 S005-F2A \\sim S1-F2
 with sigma of 0.04
 S005-F1A \\sim S1-F1
 with sigma of 0.04
 S005-F3A \\sim S1-F3
 with sigma of 0.04
 O3A-O5A \\sim O3-O5
 with sigma of 0.04
 O3A-O4A \\sim O3-O4
 with sigma of 0.04
 O5A-O4A \\sim O5-O4
 with sigma of 0.04
 F2A-F1A \\sim F2-F1
 with sigma of 0.04
 F2A-F3A \\sim F2-F3
 with sigma of 0.04
 F1A-F3A \\sim F1-F3
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F1 \\sim S005 \\sim C004 \\sim F2A \\sim F1A \\sim F3A \\sim O3A \\sim O5A
\\sim O4A \\sim S1 \\sim C41 \\sim O3 \\sim O4 \\sim O5 \\sim F3 \\sim F2:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(O3)=Sof(S1)=Sof(O4)=Sof(O5)=Sof(C41)=Sof(F3)=Sof(F1)=Sof(F2)=1-FVAR(1)
 Sof(C004)=Sof(S005)=Sof(O3A)=Sof(O5A)=Sof(F2A)=Sof(O4A)=Sof(F1A)=Sof(F3A)=
 FVAR(1)
 Fixed Sof: O6(0.6) H6A(0.6) H6B(0.6)
5.a Riding coordinates:
 O6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C30(H30), C6(H6), C23(H23), C10(H10), C39(H39), C27(H27), C21(H21),
 C26(H26), C33(H33), C38(H38), C19(H19), C36(H36), C22(H22), C18(H18), C13(H13),
  C35(H35), C1(H1), C34(H34), C3(H3), C16(H16), C2(H2), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.84806(3) 0.97701(3) 0.02619(2) 0.03519(11) Uani 1 1 d . . . . .
Br2 Br 0.39123(3) 0.98061(3) 0.72993(3) 0.03955(11) Uani 1 1 d . . . . .
Fe1 Fe 0.51961(4) 0.57090(4) 0.26329(3) 0.02433(12) Uani 1 1 d . . . . .
C004 C 0.843(2) 0.938(2) 0.7243(14) 0.029(3) Uani 0.371(4) 1 d D U P A 1
S005 S 0.8415(8) 0.8775(8) 0.5902(5) 0.0277(12) Uani 0.371(4) 1 d D U P A 1
O3A O 0.814(3) 0.751(2) 0.578(3) 0.035(4) Uani 0.371(4) 1 d D U P A 1
O2 O 0.37386(19) 0.4611(2) 0.24103(17) 0.0306(5) Uani 1 1 d . . . . .
O5A O 0.752(3) 0.922(3) 0.556(3) 0.028(4) Uani 0.371(4) 1 d D U P A 1
O1 O 0.60497(19) 0.44972(19) 0.22373(16) 0.0281(5) Uani 1 1 d . . . . .
F2A F 0.869(3) 1.058(2) 0.761(3) 0.043(4) Uani 0.371(4) 1 d D U P A 1
O4A O 0.9566(16) 0.935(3) 0.571(2) 0.037(4) Uani 0.371(4) 1 d D U P A 1
F1A F 0.9229(16) 0.914(2) 0.7804(18) 0.031(3) Uani 0.371(4) 1 d D U P A 1
F3A F 0.7424(19) 0.9032(13) 0.7696(19) 0.040(4) Uani 0.371(4) 1 d D U P A 1
N2 N 0.4764(2) 0.5990(2) 0.12200(19) 0.0254(5) Uani 1 1 d . . . . .
N1 N 0.6637(2) 0.7018(2) 0.24881(19) 0.0257(5) Uani 1 1 d . . . . .
N4 N 0.5724(2) 0.5930(2) 0.41917(19) 0.0243(5) Uani 1 1 d . . . . .
N3 N 0.4472(2) 0.7134(2) 0.3515(2) 0.0290(6) Uani 1 1 d . . . . .
C8 C 0.5306(3) 0.6782(3) 0.4968(2) 0.0253(6) Uani 1 1 d . . . . .
C40 C 0.2842(3) 0.4313(3) 0.1750(2) 0.0271(7) Uani 1 1 d . . . . .
C31 C 0.2827(3) 0.4731(3) 0.0872(2) 0.0267(6) Uani 1 1 d . . . . .
C5 C 0.4442(3) 0.8572(3) 0.6340(2) 0.0298(7) Uani 1 1 d . . . . .
C24 C 0.7476(3) 0.8247(3) 0.1431(2) 0.0264(6) Uani 1 1 d . . . . .
C7 C 0.5480(3) 0.7038(3) 0.6031(2) 0.0271(6) Uani 1 1 d . . . . .
H7 H 0.589564 0.659929 0.630675 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3772(3) 0.5534(3) 0.0673(2) 0.0275(7) Uani 1 1 d . . . . .
H30 H 0.367832 0.577415 0.007252 0.033 Uiso 1 1 calc R U . . .
C28 C 0.5584(3) 0.6846(3) 0.0919(2) 0.0259(6) Uani 1 1 d . . . . .
C20 C 0.6777(3) 0.4144(3) 0.2736(2) 0.0259(6) Uani 1 1 d . . . . .
C6 C 0.5049(3) 0.7941(3) 0.6715(2) 0.0298(7) Uani 1 1 d . . . . .
H6 H 0.518360 0.811115 0.744851 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6579(3) 0.7380(3) 0.1623(2) 0.0250(6) Uani 1 1 d . . . . .
C9 C 0.4651(3) 0.7425(3) 0.4573(2) 0.0276(7) Uani 1 1 d . . . . .
C23 C 0.8434(3) 0.8726(3) 0.2171(3) 0.0309(7) Uani 1 1 d . . . . .
H23 H 0.904916 0.931509 0.207391 0.037 Uiso 1 1 calc R U . . .
C32 C 0.1799(3) 0.4302(3) 0.0144(2) 0.0279(7) Uani 1 1 d . . . . .
C10 C 0.6471(3) 0.5416(3) 0.4477(2) 0.0261(6) Uani 1 1 d . . . . .
H10 H 0.666374 0.562988 0.520744 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7331(3) 0.8583(3) 0.0526(2) 0.0286(7) Uani 1 1 d . . . . .
C4 C 0.4200(3) 0.8333(3) 0.5255(3) 0.0319(7) Uani 1 1 d . . . . .
C39 C 0.1866(3) 0.3521(3) 0.1923(3) 0.0327(7) Uani 1 1 d . . . . .
H39 H 0.187934 0.325214 0.251669 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7024(3) 0.4581(3) 0.3829(2) 0.0265(6) Uani 1 1 d . . . . .
C27 C 0.5506(3) 0.7187(3) 0.0041(2) 0.0300(7) Uani 1 1 d . . . . .
H27 H 0.485113 0.683301 -0.044121 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7558(3) 0.7486(3) 0.3156(3) 0.0319(7) Uani 1 1 d . . . . .
H21 H 0.759494 0.722634 0.375360 0.038 Uiso 1 1 calc R U . . .
C26 C 0.6385(3) 0.8056(3) -0.0155(2) 0.0310(7) Uani 1 1 d . . . . .
H26 H 0.631743 0.827705 -0.076911 0.037 Uiso 1 1 calc R U . . .
C33 C 0.1712(3) 0.4621(3) -0.0777(2) 0.0300(7) Uani 1 1 d . . . . .
H33 H 0.234718 0.513108 -0.094789 0.036 Uiso 1 1 calc R U . . .
C37 C 0.0853(3) 0.3518(3) 0.0352(3) 0.0305(7) Uani 1 1 d . . . . .
C38 C 0.0911(3) 0.3141(3) 0.1254(3) 0.0339(7) Uani 1 1 d . . . . .
H38 H 0.026761 0.261145 0.139076 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7308(3) 0.3254(3) 0.2127(3) 0.0302(7) Uani 1 1 d . . . . .
H19 H 0.715080 0.296771 0.138957 0.036 Uiso 1 1 calc R U . . .
C36 C -0.0148(3) 0.3092(3) -0.0338(3) 0.0381(8) Uani 1 1 d . . . . .
H36 H -0.078280 0.256094 -0.019150 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7810(3) 0.4106(3) 0.4325(3) 0.0297(7) Uani 1 1 d . . . . .
C22 C 0.8476(3) 0.8344(3) 0.3020(3) 0.0341(7) Uani 1 1 d . . . . .
H22 H 0.912197 0.865560 0.351545 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8036(3) 0.2813(3) 0.2591(3) 0.0326(7) Uani 1 1 d . . . . .
H18 H 0.837275 0.221462 0.216853 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8100(3) 0.4470(3) 0.5408(3) 0.0397(8) Uani 1 1 d . . . . .
H13 H 0.778455 0.507148 0.585403 0.048 Uiso 1 1 calc R U . . .
C35 C -0.0216(3) 0.3436(3) -0.1213(3) 0.0386(8) Uani 1 1 d . . . . .
H35 H -0.089412 0.315305 -0.166796 0.046 Uiso 1 1 calc R U . . .
C17 C 0.8312(3) 0.3218(3) 0.3690(3) 0.0332(7) Uani 1 1 d . . . . .
C1 C 0.3853(3) 0.7706(3) 0.3115(3) 0.0360(8) Uani 1 1 d . . . . .
H1 H 0.373273 0.750115 0.237704 0.043 Uiso 1 1 calc R U . . .
C34 C 0.0729(3) 0.4209(3) -0.1429(3) 0.0374(8) Uani 1 1 d . . . . .
H34 H 0.068717 0.445176 -0.203574 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3546(3) 0.8914(3) 0.4802(3) 0.0414(9) Uani 1 1 d . . . . .
H3 H 0.322776 0.952468 0.523122 0.050 Uiso 1 1 calc R U . . .
C16 C 0.9059(3) 0.2724(4) 0.4148(3) 0.0444(9) Uani 1 1 d . . . . .
H16 H 0.938384 0.211997 0.371775 0.053 Uiso 1 1 calc R U . . .
C2 C 0.3373(4) 0.8594(4) 0.3739(3) 0.0473(10) Uani 1 1 d . . . . .
H2 H 0.292701 0.897592 0.342597 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8826(4) 0.3978(4) 0.5835(3) 0.0523(11) Uani 1 1 d . . . . .
H14 H 0.899830 0.423247 0.657045 0.063 Uiso 1 1 calc R U . . .
C15 C 0.9316(4) 0.3102(4) 0.5195(3) 0.0536(11) Uani 1 1 d . . . . .
H15 H 0.982928 0.277281 0.549453 0.064 Uiso 1 1 calc R U . . .
O6 O 0.6889(4) 1.1717(4) 0.9034(4) 0.0534(12) Uani 0.6 1 d . . P B 1
H6A H 0.627739 1.128449 0.863859 0.080 Uiso 0.6 1 d R U P B 1
H6B H 0.743569 1.139599 0.875449 0.080 Uiso 0.6 1 d R U P B 1
O3 O 0.8484(18) 1.0623(17) 0.7695(18) 0.040(3) Uani 0.629(4) 1 d D U P A 2
S1 S 0.8431(3) 0.9360(3) 0.7445(2) 0.0302(6) Uani 0.629(4) 1 d D U P A 2
O4 O 0.9462(12) 0.8992(15) 0.7708(13) 0.032(2) Uani 0.629(4) 1 d D U P A 2
O5 O 0.7382(15) 0.8680(9) 0.7658(14) 0.038(2) Uani 0.629(4) 1 d D U P A 2
C41 C 0.8372(18) 0.8852(19) 0.6094(12) 0.029(2) Uani 0.629(4) 1 d D U P A 2
F3 F 0.7453(14) 0.9031(15) 0.5555(15) 0.038(3) Uani 0.629(4) 1 d D U P A 2
F1 F 0.9280(8) 0.9326(14) 0.5654(12) 0.042(2) Uani 0.629(4) 1 d D U P A 2
F2 F 0.8270(14) 0.7672(11) 0.5651(12) 0.034(2) Uani 0.629(4) 1 d D U 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
Br1 C25 1.887(3) . ?
Br2 C5 1.896(3) . ?
Fe1 O2 1.917(2) . ?
Fe1 O1 1.926(2) . ?
Fe1 N2 2.108(3) . ?
Fe1 N1 2.136(3) . ?
Fe1 N4 2.106(2) . ?
Fe1 N3 2.148(3) . ?
C004 S005 1.732(16) . ?
C004 F2A 1.35(3) . ?
C004 F1A 1.35(3) . ?
C004 F3A 1.40(3) . ?
S005 O3A 1.46(3) . ?
S005 O5A 1.43(2) . ?
S005 O4A 1.474(19) . ?
O2 C40 1.306(4) . ?
O1 C20 1.314(4) . ?
N2 C30 1.314(4) . ?
N2 C28 1.424(4) . ?
N1 C29 1.367(4) . ?
N1 C21 1.327(4) . ?
N4 C8 1.416(4) . ?
N4 C10 1.315(4) . ?
N3 C9 1.362(4) . ?
N3 C1 1.330(4) . ?
C8 C7 1.372(4) . ?
C8 C9 1.423(4) . ?
C40 C31 1.418(4) . ?
C40 C39 1.416(5) . ?
C31 C30 1.412(5) . ?
C31 C32 1.468(4) . ?
C5 C6 1.358(5) . ?
C5 C4 1.415(5) . ?
C24 C29 1.417(4) . ?
C24 C23 1.414(5) . ?
C24 C25 1.414(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.405(4) . ?
C30 H30 0.9500 . ?
C28 C29 1.423(4) . ?
C28 C27 1.372(4) . ?
C20 C11 1.410(4) . ?
C20 C19 1.426(4) . ?
C6 H6 0.9500 . ?
C9 C4 1.422(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.359(5) . ?
C32 C33 1.413(4) . ?
C32 C37 1.405(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.418(4) . ?
C25 C26 1.363(5) . ?
C4 C3 1.407(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.359(5) . ?
C11 C12 1.460(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.409(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(5) . ?
C26 H26 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.372(5) . ?
C37 C38 1.425(5) . ?
C37 C36 1.415(5) . ?
C38 H38 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.356(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.367(5) . ?
C12 C13 1.405(5) . ?
C12 C17 1.415(5) . ?
C22 H22 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.421(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.401(5) . ?
C17 C16 1.413(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(5) . ?
C34 H34 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.365(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.353(6) . ?
C2 H2 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.400(6) . ?
C15 H15 0.9500 . ?
O6 H6A 0.8701 . ?
O6 H6B 0.8703 . ?
O3 S1 1.454(19) . ?
S1 O4 1.482(12) . ?
S1 O5 1.433(15) . ?
S1 C41 1.731(14) . ?
C41 F3 1.41(2) . ?
C41 F1 1.35(2) . ?
C41 F2 1.35(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
O2 Fe1 O1 94.77(10) . . ?
O2 Fe1 N2 86.45(10) . . ?
O2 Fe1 N1 163.42(10) . . ?
O2 Fe1 N4 103.11(9) . . ?
O2 Fe1 N3 90.93(10) . . ?
O1 Fe1 N2 104.72(9) . . ?
O1 Fe1 N1 90.86(10) . . ?
O1 Fe1 N4 86.72(9) . . ?
O1 Fe1 N3 163.29(10) . . ?
N2 Fe1 N1 77.03(10) . . ?
N2 Fe1 N3 91.28(10) . . ?
N1 Fe1 N3 88.04(10) . . ?
N4 Fe1 N2 164.58(10) . . ?
N4 Fe1 N1 92.75(10) . . ?
N4 Fe1 N3 76.68(10) . . ?
F2A C004 S005 116(2) . . ?
F2A C004 F1A 100(2) . . ?
F2A C004 F3A 105(2) . . ?
F1A C004 S005 114.9(19) . . ?
F1A C004 F3A 102.9(19) . . ?
F3A C004 S005 116.3(18) . . ?
O3A S005 C004 101.7(15) . . ?
O3A S005 O4A 119.4(19) . . ?
O5A S005 C004 100.5(17) . . ?
O5A S005 O3A 116(2) . . ?
O5A S005 O4A 114(2) . . ?
O4A S005 C004 101.4(15) . . ?
C40 O2 Fe1 135.6(2) . . ?
C20 O1 Fe1 134.61(19) . . ?
C30 N2 Fe1 125.1(2) . . ?
C30 N2 C28 118.9(3) . . ?
C28 N2 Fe1 115.63(19) . . ?
C29 N1 Fe1 115.5(2) . . ?
C21 N1 Fe1 125.5(2) . . ?
C21 N1 C29 119.0(3) . . ?
C8 N4 Fe1 115.99(19) . . ?
C10 N4 Fe1 124.8(2) . . ?
C10 N4 C8 118.9(3) . . ?
C9 N3 Fe1 115.3(2) . . ?
C1 N3 Fe1 125.6(2) . . ?
C1 N3 C9 119.1(3) . . ?
N4 C8 C9 114.6(3) . . ?
C7 C8 N4 126.8(3) . . ?
C7 C8 C9 118.6(3) . . ?
O2 C40 C31 122.6(3) . . ?
O2 C40 C39 117.5(3) . . ?
C39 C40 C31 119.9(3) . . ?
C40 C31 C32 118.7(3) . . ?
C30 C31 C40 122.1(3) . . ?
C30 C31 C32 119.1(3) . . ?
C6 C5 Br2 119.0(2) . . ?
C6 C5 C4 121.6(3) . . ?
C4 C5 Br2 119.4(2) . . ?
C23 C24 C29 117.5(3) . . ?
C23 C24 C25 125.1(3) . . ?
C25 C24 C29 117.4(3) . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
N2 C30 C31 127.7(3) . . ?
N2 C30 H30 116.1 . . ?
C31 C30 H30 116.1 . . ?
C29 C28 N2 114.6(3) . . ?
C27 C28 N2 126.9(3) . . ?
C27 C28 C29 118.5(3) . . ?
O1 C20 C11 123.2(3) . . ?
O1 C20 C19 117.2(3) . . ?
C11 C20 C19 119.6(3) . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
N1 C29 C24 121.4(3) . . ?
N1 C29 C28 117.2(3) . . ?
C24 C29 C28 121.4(3) . . ?
N3 C9 C8 117.3(3) . . ?
N3 C9 C4 121.4(3) . . ?
C4 C9 C8 121.2(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C33 C32 C31 123.3(3) . . ?
C37 C32 C31 119.1(3) . . ?
C37 C32 C33 117.6(3) . . ?
N4 C10 H10 116.0 . . ?
N4 C10 C11 128.0(3) . . ?
C11 C10 H10 116.0 . . ?
C24 C25 Br1 119.0(2) . . ?
C26 C25 Br1 120.0(2) . . ?
C26 C25 C24 121.0(3) . . ?
C5 C4 C9 117.0(3) . . ?
C3 C4 C5 125.3(3) . . ?
C3 C4 C9 117.7(3) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 H39 119.4 . . ?
C20 C11 C10 121.9(3) . . ?
C20 C11 C12 119.6(3) . . ?
C10 C11 C12 118.4(3) . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
N1 C21 H21 118.6 . . ?
N1 C21 C22 122.9(3) . . ?
C22 C21 H21 118.6 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(3) . . ?
C34 C33 H33 119.4 . . ?
C32 C37 C38 119.7(3) . . ?
C32 C37 C36 120.2(3) . . ?
C36 C37 C38 120.1(3) . . ?
C39 C38 C37 121.4(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C37 C36 H36 119.5 . . ?
C35 C36 C37 120.9(3) . . ?
C35 C36 H36 119.5 . . ?
C13 C12 C11 124.0(3) . . ?
C13 C12 C17 117.3(3) . . ?
C17 C12 C11 118.8(3) . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C19 C18 H18 118.9 . . ?
C19 C18 C17 122.1(3) . . ?
C17 C18 H18 118.9 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C36 C35 H35 120.4 . . ?
C36 C35 C34 119.2(3) . . ?
C34 C35 H35 120.4 . . ?
C12 C17 C18 119.3(3) . . ?
C16 C17 C12 120.1(3) . . ?
C16 C17 C18 120.6(3) . . ?
N3 C1 H1 118.8 . . ?
N3 C1 C2 122.4(3) . . ?
C2 C1 H1 118.8 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
H6A O6 H6B 104.4 . . ?
O3 S1 O4 118.2(10) . . ?
O3 S1 C41 104.6(11) . . ?
O4 S1 C41 100.0(10) . . ?
O5 S1 O3 114.2(10) . . ?
O5 S1 O4 114.4(10) . . ?
O5 S1 C41 102.2(10) . . ?
F3 C41 S1 116.2(15) . . ?
F1 C41 S1 116.0(15) . . ?
F1 C41 F3 102.4(16) . . ?
F1 C41 F2 102.4(15) . . ?
F2 C41 S1 116.5(14) . . ?
F2 C41 F3 101.0(15) . . ?

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
Br1 C25 C26 C27 -178.5(2) . . . . ?
Br2 C5 C6 C7 -178.5(2) . . . . ?
Br2 C5 C4 C9 178.0(2) . . . . ?
Br2 C5 C4 C3 -2.5(5) . . . . ?
Fe1 O2 C40 C31 7.6(5) . . . . ?
Fe1 O2 C40 C39 -173.6(2) . . . . ?
Fe1 O1 C20 C11 6.8(5) . . . . ?
Fe1 O1 C20 C19 -174.8(2) . . . . ?
Fe1 N2 C30 C31 -3.7(5) . . . . ?
Fe1 N2 C28 C29 0.3(3) . . . . ?
Fe1 N2 C28 C27 180.0(3) . . . . ?
Fe1 N1 C29 C24 179.8(2) . . . . ?
Fe1 N1 C29 C28 -0.5(3) . . . . ?
Fe1 N1 C21 C22 -179.9(3) . . . . ?
Fe1 N4 C8 C7 176.3(3) . . . . ?
Fe1 N4 C8 C9 -4.2(3) . . . . ?
Fe1 N4 C10 C11 -3.5(5) . . . . ?
Fe1 N3 C9 C8 1.3(4) . . . . ?
Fe1 N3 C9 C4 -178.6(2) . . . . ?
Fe1 N3 C1 C2 177.5(3) . . . . ?
O2 C40 C31 C30 -2.3(5) . . . . ?
O2 C40 C31 C32 177.1(3) . . . . ?
O2 C40 C39 C38 -178.1(3) . . . . ?
O1 C20 C11 C10 2.1(5) . . . . ?
O1 C20 C11 C12 177.6(3) . . . . ?
O1 C20 C19 C18 -177.6(3) . . . . ?
F2A C004 S005 O3A 179(2) . . . . ?
F2A C004 S005 O5A -62(3) . . . . ?
F2A C004 S005 O4A 55(3) . . . . ?
F1A C004 S005 O3A 62(3) . . . . ?
F1A C004 S005 O5A -178(3) . . . . ?
F1A C004 S005 O4A -61(2) . . . . ?
F3A C004 S005 O3A -58(3) . . . . ?
F3A C004 S005 O5A 61(2) . . . . ?
F3A C004 S005 O4A 179(2) . . . . ?
N2 C28 C29 N1 0.1(4) . . . . ?
N2 C28 C29 C24 179.8(3) . . . . ?
N2 C28 C27 C26 179.6(3) . . . . ?
N1 C21 C22 C23 0.2(5) . . . . ?
N4 C8 C7 C6 177.6(3) . . . . ?
N4 C8 C9 N3 1.8(4) . . . . ?
N4 C8 C9 C4 -178.3(3) . . . . ?
N4 C10 C11 C20 -3.1(5) . . . . ?
N4 C10 C11 C12 -178.6(3) . . . . ?
N3 C9 C4 C5 -179.5(3) . . . . ?
N3 C9 C4 C3 0.9(5) . . . . ?
N3 C1 C2 C3 0.9(7) . . . . ?
C8 N4 C10 C11 -177.4(3) . . . . ?
C8 C7 C6 C5 0.6(5) . . . . ?
C8 C9 C4 C5 0.5(5) . . . . ?
C8 C9 C4 C3 -179.1(3) . . . . ?
C40 C31 C30 N2 0.9(5) . . . . ?
C40 C31 C32 C33 -177.2(3) . . . . ?
C40 C31 C32 C37 1.6(4) . . . . ?
C40 C39 C38 C37 0.2(5) . . . . ?
C31 C40 C39 C38 0.7(5) . . . . ?
C31 C32 C33 C34 -179.3(3) . . . . ?
C31 C32 C37 C38 -0.8(5) . . . . ?
C31 C32 C37 C36 180.0(3) . . . . ?
C5 C4 C3 C2 -179.8(4) . . . . ?
C24 C23 C22 C21 -0.7(5) . . . . ?
C24 C25 C26 C27 2.0(5) . . . . ?
C7 C8 C9 N3 -178.6(3) . . . . ?
C7 C8 C9 C4 1.3(5) . . . . ?
C30 N2 C28 C29 173.5(3) . . . . ?
C30 N2 C28 C27 -6.8(5) . . . . ?
C30 C31 C32 C33 2.2(5) . . . . ?
C30 C31 C32 C37 -179.0(3) . . . . ?
C28 N2 C30 C31 -176.2(3) . . . . ?
C28 C27 C26 C25 -0.3(5) . . . . ?
C20 C11 C12 C13 -179.1(3) . . . . ?
C20 C11 C12 C17 0.5(5) . . . . ?
C20 C19 C18 C17 -0.7(5) . . . . ?
C6 C5 C4 C9 -1.9(5) . . . . ?
C6 C5 C4 C3 177.7(4) . . . . ?
C29 N1 C21 C22 0.4(5) . . . . ?
C29 C24 C23 C22 0.7(5) . . . . ?
C29 C24 C25 Br1 178.0(2) . . . . ?
C29 C24 C25 C26 -2.6(5) . . . . ?
C29 C28 C27 C26 -0.7(5) . . . . ?
C9 N3 C1 C2 -0.2(5) . . . . ?
C9 C8 C7 C6 -1.9(5) . . . . ?
C9 C4 C3 C2 -0.2(6) . . . . ?
C23 C24 C29 N1 -0.1(4) . . . . ?
C23 C24 C29 C28 -179.8(3) . . . . ?
C23 C24 C25 Br1 -0.6(4) . . . . ?
C23 C24 C25 C26 178.8(3) . . . . ?
C32 C31 C30 N2 -178.4(3) . . . . ?
C32 C33 C34 C35 -1.4(5) . . . . ?
C32 C37 C38 C39 -0.1(5) . . . . ?
C32 C37 C36 C35 -0.1(5) . . . . ?
C10 N4 C8 C7 -9.3(5) . . . . ?
C10 N4 C8 C9 170.2(3) . . . . ?
C10 C11 C12 C13 -3.4(5) . . . . ?
C10 C11 C12 C17 176.1(3) . . . . ?
C25 C24 C29 N1 -178.8(3) . . . . ?
C25 C24 C29 C28 1.5(4) . . . . ?
C25 C24 C23 C22 179.3(3) . . . . ?
C4 C5 C6 C7 1.3(5) . . . . ?
C4 C3 C2 C1 -0.6(6) . . . . ?
C39 C40 C31 C30 179.0(3) . . . . ?
C39 C40 C31 C32 -1.6(4) . . . . ?
C11 C20 C19 C18 0.9(5) . . . . ?
C11 C12 C13 C14 178.7(4) . . . . ?
C11 C12 C17 C18 -0.2(5) . . . . ?
C11 C12 C17 C16 -178.8(3) . . . . ?
C27 C28 C29 N1 -179.6(3) . . . . ?
C27 C28 C29 C24 0.1(4) . . . . ?
C21 N1 C29 C24 -0.4(4) . . . . ?
C21 N1 C29 C28 179.2(3) . . . . ?
C33 C32 C37 C38 178.1(3) . . . . ?
C33 C32 C37 C36 -1.1(5) . . . . ?
C37 C32 C33 C34 1.9(5) . . . . ?
C37 C36 C35 C34 0.7(5) . . . . ?
C38 C37 C36 C35 -179.4(3) . . . . ?
C19 C20 C11 C10 -176.3(3) . . . . ?
C19 C20 C11 C12 -0.8(5) . . . . ?
C19 C18 C17 C12 0.3(5) . . . . ?
C19 C18 C17 C16 178.9(3) . . . . ?
C36 C37 C38 C39 179.1(3) . . . . ?
C36 C35 C34 C33 0.0(5) . . . . ?
C12 C13 C14 C15 0.9(7) . . . . ?
C12 C17 C16 C15 -1.0(6) . . . . ?
C18 C17 C16 C15 -179.5(4) . . . . ?
C13 C12 C17 C18 179.4(3) . . . . ?
C13 C12 C17 C16 0.8(5) . . . . ?
C13 C14 C15 C16 -1.0(7) . . . . ?
C17 C12 C13 C14 -0.8(6) . . . . ?
C17 C16 C15 C14 1.0(7) . . . . ?
C1 N3 C9 C8 179.3(3) . . . . ?
C1 N3 C9 C4 -0.7(5) . . . . ?
O3 S1 C41 F3 -58.5(19) . . . . ?
O3 S1 C41 F1 62(2) . . . . ?
O3 S1 C41 F2 -177.4(15) . . . . ?
O4 S1 C41 F3 178.7(17) . . . . ?
O4 S1 C41 F1 -60.9(16) . . . . ?
O4 S1 C41 F2 59.8(18) . . . . ?
O5 S1 C41 F3 60.9(16) . . . . ?
O5 S1 C41 F1 -178.7(16) . . . . ?
O5 S1 C41 F2 -58.0(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_OTfdesol@100K       
;
PROBLEM: D-H Bond Without Acceptor  O01M     --H01E     .     Please Check
RESPONSE: No suitable acceptor has been found.
;
# end Validation Reply Form
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_NO3@300K
_database_code_depnum_ccdc_archive 'CCDC 2367592'
loop_
_audit_author_name
_audit_author_address
'Xinli Liu'
;Nanjing University
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_audit_creation_date             2024-07-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 Br2 Fe N4 O2, C H4 O, N O3'
_chemical_formula_sum            'C41 H28 Br2 Fe N5 O6'
_chemical_formula_weight         902.35
_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 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   11.649(7)
_cell_length_b                   12.268(8)
_cell_length_c                   13.964(8)
_cell_angle_alpha                110.74(3)
_cell_angle_beta                 95.023(17)
_cell_angle_gamma                103.366(19)
_cell_volume                     1784.0(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1474
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      29.89
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.668
_shelx_estimated_absorpt_T_min   0.599
_exptl_absorpt_coefficient_mu    4.394
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.2009
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1361 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.6670.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.13
_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  ?
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6298
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.192
_diffrn_reflns_theta_min         2.996
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3356
_reflns_number_total             6298
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.851
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6298
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      1.080
_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)+(0.0700P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2304
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.716(6)
 0.284(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 N5-O3 \\sim N5A-O3A
 with sigma of 0.02
 O3-N5 \\sim O3A-N5A
 with sigma of 0.01
 O3-O5 \\sim O3A-O5A
 with sigma of 0.04
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 N5-O5 \\sim N5A-O5A
 with sigma of 0.01
 N5-O4 \\sim N5A-O4A
 with sigma of 0.01
 O5-O4 \\sim O5A-O4A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O3 \\sim N5 \\sim O5 \\sim O4 \\sim N5A \\sim O3A \\sim O5A \\sim O4A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(N5A)=Sof(O3A)=Sof(O5A)=Sof(O4A)=1-FVAR(1)
 Sof(N5)=Sof(O3)=Sof(O5)=Sof(O4)=FVAR(1)
 Fixed X: N5A(0.18482)
6.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C17(H17), C13(H13), C14(H14), C7(H7), C2(H2), C3(H3),
 C8(H8), C9(H9), C10(H10), C11(H11), C40(H40), C39(H39), C38(H38), C33(H33),
 C34(H34), C31(H31), C27(H27), C28(H28), C29(H29), C30(H30), C23(H23), C22(H22)
6.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
6.c Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.47187(11) 0.91055(12) 0.71912(11) 0.0489(4) Uani 1 1 d . . . . .
C19 C 0.6081(8) 0.7098(9) 0.6708(8) 0.061(3) Uani 1 1 d . . . . .
H19 H 0.617370 0.727096 0.741967 0.073 Uiso 1 1 calc R U . . .
Br1 Br 0.62515(12) 0.52715(12) 0.26152(12) 0.0932(5) Uani 1 1 d . . . . .
N3 N 0.5465(6) 0.7691(6) 0.6334(6) 0.0498(19) Uani 1 1 d . . . . .
O2 O 0.3859(6) 1.0303(6) 0.7600(5) 0.0683(19) Uani 1 1 d . . . . .
C18 C 0.6595(9) 0.6237(10) 0.6111(10) 0.074(3) Uani 1 1 d . . . . .
H18 H 0.701074 0.583613 0.640724 0.089 Uiso 1 1 calc R U . . .
Br2 Br 0.09212(12) 0.52237(12) 0.91525(13) 0.0998(6) Uani 1 1 d . . . . .
O1 O 0.6280(5) 1.0253(6) 0.7577(5) 0.0569(16) Uani 1 1 d . . . . .
N4 N 0.4207(6) 0.8920(6) 0.5675(6) 0.0458(17) Uani 1 1 d . . . . .
N2 N 0.3171(6) 0.7710(6) 0.7113(6) 0.0505(19) Uani 1 1 d . . . . .
C17 C 0.6465(9) 0.6005(9) 0.5077(11) 0.075(3) Uani 1 1 d . . . . .
H17 H 0.681213 0.544109 0.466139 0.090 Uiso 1 1 calc R U . . .
N1 N 0.5100(6) 0.8879(6) 0.8591(6) 0.0444(17) Uani 1 1 d . . . . .
C16 C 0.5820(8) 0.6589(8) 0.4604(9) 0.058(3) Uani 1 1 d . . . . .
C20 C 0.5316(7) 0.7433(8) 0.5277(8) 0.049(2) Uani 1 1 d . . . . .
C12 C 0.4661(7) 0.8103(7) 0.4911(7) 0.046(2) Uani 1 1 d . . . . .
C13 C 0.4509(7) 0.7883(8) 0.3869(7) 0.049(2) Uani 1 1 d . . . . .
H13 H 0.408192 0.830563 0.361177 0.059 Uiso 1 1 calc R U . . .
C14 C 0.4985(8) 0.7030(9) 0.3181(9) 0.064(3) Uani 1 1 d . . . . .
H14 H 0.487016 0.688985 0.247527 0.077 Uiso 1 1 calc R U . . .
C15 C 0.5618(8) 0.6407(9) 0.3552(9) 0.060(3) Uani 1 1 d . . . . .
C7 C 0.3434(7) 0.9421(8) 0.5372(8) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.323265 0.920256 0.465618 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2876(8) 1.0247(8) 0.5996(9) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.3116(8) 1.0649(9) 0.7090(9) 0.058(3) Uani 1 1 d . . . . .
C2 C 0.2530(10) 1.1501(9) 0.7682(9) 0.072(3) Uani 1 1 d . . . . .
H2 H 0.268417 1.178480 0.840544 0.086 Uiso 1 1 calc R U . . .
C3 C 0.1751(11) 1.1898(11) 0.7196(12) 0.090(4) Uani 1 1 d . . . . .
H3 H 0.135432 1.241626 0.759994 0.108 Uiso 1 1 calc R U . . .
C4 C 0.1521(9) 1.1558(10) 0.6111(10) 0.068(3) Uani 1 1 d . . . . .
C5 C 0.2087(7) 1.0746(8) 0.5499(8) 0.057(3) Uani 1 1 d . . . . .
C8 C 0.1876(8) 1.0463(9) 0.4408(8) 0.063(3) Uani 1 1 d . . . . .
H8 H 0.225809 0.994676 0.398031 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1125(10) 1.0938(11) 0.3982(10) 0.091(4) Uani 1 1 d . . . . .
H9 H 0.098024 1.071631 0.326347 0.109 Uiso 1 1 calc R U . . .
C10 C 0.0570(11) 1.1744(13) 0.4593(14) 0.104(5) Uani 1 1 d . . . . .
H10 H 0.006590 1.206710 0.428925 0.125 Uiso 1 1 calc R U . . .
C11 C 0.0771(10) 1.2059(11) 0.5645(14) 0.095(4) Uani 1 1 d . . . . .
H11 H 0.041046 1.260976 0.606023 0.115 Uiso 1 1 calc R U . . .
C40 C 0.2251(8) 0.7138(9) 0.6323(8) 0.062(3) Uani 1 1 d . . . . .
H40 H 0.227914 0.729325 0.571917 0.075 Uiso 1 1 calc R U . . .
C39 C 0.1238(9) 0.6309(10) 0.6378(11) 0.084(4) Uani 1 1 d . . . . .
H39 H 0.059679 0.593713 0.581857 0.100 Uiso 1 1 calc R U . . .
C38 C 0.1179(9) 0.6040(10) 0.7228(12) 0.083(4) Uani 1 1 d . . . . .
H38 H 0.050441 0.547599 0.724937 0.100 Uiso 1 1 calc R U . . .
C36 C 0.2133(8) 0.6611(8) 0.8082(9) 0.057(3) Uani 1 1 d . . . . .
C37 C 0.3147(7) 0.7462(8) 0.7992(7) 0.046(2) Uani 1 1 d . . . . .
C32 C 0.4172(7) 0.8070(8) 0.8796(7) 0.046(2) Uani 1 1 d . . . . .
C33 C 0.4162(8) 0.7812(8) 0.9683(8) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.481813 0.820656 1.022955 0.066 Uiso 1 1 calc R U . . .
C34 C 0.3175(10) 0.6961(9) 0.9774(9) 0.068(3) Uani 1 1 d . . . . .
H34 H 0.319006 0.680307 1.037864 0.082 Uiso 1 1 calc R U . . .
C35 C 0.2207(9) 0.6374(9) 0.8996(10) 0.069(3) Uani 1 1 d . . . . .
C31 C 0.6142(8) 0.9347(8) 0.9212(7) 0.048(2) Uani 1 1 d . . . . .
H31 H 0.621993 0.911533 0.977551 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7168(7) 1.0164(7) 0.9132(7) 0.045(2) Uani 1 1 d . . . . .
C25 C 0.8213(8) 1.0650(8) 0.9980(8) 0.054(2) Uani 1 1 d . . . . .
C27 C 0.8258(8) 1.0383(9) 1.0876(8) 0.062(3) Uani 1 1 d . . . . .
H27 H 0.758801 0.986324 1.095696 0.075 Uiso 1 1 calc R U . . .
C28 C 0.9274(9) 1.0875(11) 1.1640(9) 0.078(3) Uani 1 1 d . . . . .
H28 H 0.928466 1.066631 1.221849 0.093 Uiso 1 1 calc R U . . .
C29 C 1.0280(10) 1.1673(11) 1.1561(11) 0.087(4) Uani 1 1 d . . . . .
H29 H 1.095349 1.201856 1.209143 0.104 Uiso 1 1 calc R U . . .
C30 C 1.0271(9) 1.1944(12) 1.0702(10) 0.086(4) Uani 1 1 d . . . . .
H30 H 1.095809 1.245985 1.064032 0.103 Uiso 1 1 calc R U . . .
C24 C 0.9267(8) 1.1477(9) 0.9909(9) 0.063(3) Uani 1 1 d . . . . .
C23 C 0.9235(9) 1.1828(9) 0.9045(9) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.992139 1.235887 0.900000 0.081 Uiso 1 1 calc R U . . .
C22 C 0.8253(9) 1.1428(9) 0.8278(9) 0.067(3) Uani 1 1 d . . . . .
H22 H 0.826903 1.169241 0.773095 0.080 Uiso 1 1 calc R U . . .
C21 C 0.7201(8) 1.0601(8) 0.8324(8) 0.053(2) Uani 1 1 d . . . . .
O6 O 0.3101(13) 1.3888(15) 1.1408(16) 0.196(7) Uani 1 1 d . . . . .
H6 H 0.269015 1.432768 1.168416 0.293 Uiso 1 1 calc R U . . .
C41 C 0.3380(18) 1.408(2) 1.0528(14) 0.179(9) Uani 1 1 d . . . . .
H41A H 0.368985 1.493524 1.069794 0.269 Uiso 1 1 calc R U . . .
H41B H 0.266951 1.375744 0.999846 0.269 Uiso 1 1 calc R U . . .
H41C H 0.397375 1.367928 1.027511 0.269 Uiso 1 1 calc R U . . .
N5 N 0.179(2) 1.619(2) 1.310(2) 0.113(5) Uani 0.52(3) 1 d D U P A 1
O3 O 0.177(2) 1.7166(19) 1.375(2) 0.111(6) Uani 0.52(3) 1 d D U P A 1
O5 O 0.2156(19) 1.618(2) 1.2255(17) 0.113(6) Uani 0.52(3) 1 d D U P A 1
O4 O 0.176(2) 1.523(2) 1.321(3) 0.122(6) Uani 0.52(3) 1 d D U P A 1
N5A N 0.184820 1.614(2) 1.327(2) 0.112(5) Uani 0.48(3) 1 d D U P A 2
O3A O 0.151(3) 1.704(2) 1.335(3) 0.116(6) Uani 0.48(3) 1 d D U P A 2
O5A O 0.209(2) 1.554(3) 1.238(2) 0.135(7) Uani 0.48(3) 1 d D U P A 2
O4A O 0.178(2) 1.563(3) 1.388(3) 0.120(6) Uani 0.48(3) 1 d D U 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 N3 2.146(7) . ?
Fe1 O2 1.917(6) . ?
Fe1 O1 1.920(6) . ?
Fe1 N4 2.066(7) . ?
Fe1 N2 2.144(7) . ?
Fe1 N1 2.094(7) . ?
C19 H19 0.9300 . ?
C19 N3 1.328(10) . ?
C19 C18 1.388(14) . ?
Br1 C15 1.884(9) . ?
N3 C20 1.381(11) . ?
O2 C1 1.308(10) . ?
C18 H18 0.9300 . ?
C18 C17 1.357(15) . ?
Br2 C35 1.893(10) . ?
O1 C21 1.303(11) . ?
N4 C12 1.418(10) . ?
N4 C7 1.320(9) . ?
N2 C40 1.325(11) . ?
N2 C37 1.366(11) . ?
C17 H17 0.9300 . ?
C17 C16 1.418(13) . ?
N1 C32 1.413(10) . ?
N1 C31 1.302(11) . ?
C16 C20 1.410(13) . ?
C16 C15 1.395(13) . ?
C20 C12 1.427(10) . ?
C12 C13 1.370(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.405(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(13) . ?
C7 H7 0.9300 . ?
C7 C6 1.410(12) . ?
C6 C1 1.408(14) . ?
C6 C5 1.466(11) . ?
C1 C2 1.434(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.404(16) . ?
C4 C5 1.399(13) . ?
C4 C11 1.413(14) . ?
C5 C8 1.422(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.360(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(18) . ?
C11 H11 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.396(15) . ?
C39 H39 0.9300 . ?
C39 C38 1.342(16) . ?
C38 H38 0.9300 . ?
C38 C36 1.402(15) . ?
C36 C37 1.433(12) . ?
C36 C35 1.405(14) . ?
C37 C32 1.415(12) . ?
C32 C33 1.383(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.412(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.351(15) . ?
C31 H31 0.9300 . ?
C31 C26 1.413(11) . ?
C26 C25 1.467(12) . ?
C26 C21 1.410(12) . ?
C25 C27 1.401(13) . ?
C25 C24 1.437(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(16) . ?
C29 H29 0.9300 . ?
C29 C30 1.354(16) . ?
C30 H30 0.9300 . ?
C30 C24 1.392(14) . ?
C24 C23 1.417(14) . ?
C23 H23 0.9300 . ?
C23 C22 1.360(14) . ?
C22 H22 0.9300 . ?
C22 C21 1.421(13) . ?
O6 H6 0.8200 . ?
O6 C41 1.38(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
N5 O3 1.227(17) . ?
N5 O5 1.29(2) . ?
N5 O4 1.23(2) . ?
N5A O3A 1.227(17) . ?
N5A O5A 1.29(2) . ?
N5A O4A 1.23(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
O2 Fe1 N3 165.0(3) . . ?
O2 Fe1 O1 95.4(3) . . ?
O2 Fe1 N4 87.1(3) . . ?
O2 Fe1 N2 91.0(3) . . ?
O2 Fe1 N1 101.0(3) . . ?
O1 Fe1 N3 89.8(3) . . ?
O1 Fe1 N4 101.5(3) . . ?
O1 Fe1 N2 164.0(3) . . ?
O1 Fe1 N1 87.3(3) . . ?
N4 Fe1 N3 78.0(3) . . ?
N4 Fe1 N2 93.4(3) . . ?
N4 Fe1 N1 167.5(3) . . ?
N2 Fe1 N3 87.7(3) . . ?
N1 Fe1 N3 93.3(3) . . ?
N1 Fe1 N2 77.0(3) . . ?
N3 C19 H19 117.7 . . ?
N3 C19 C18 124.6(10) . . ?
C18 C19 H19 117.7 . . ?
C19 N3 Fe1 127.7(7) . . ?
C19 N3 C20 118.1(8) . . ?
C20 N3 Fe1 114.1(5) . . ?
C1 O2 Fe1 134.0(7) . . ?
C19 C18 H18 121.5 . . ?
C17 C18 C19 117.0(9) . . ?
C17 C18 H18 121.5 . . ?
C21 O1 Fe1 134.9(6) . . ?
C12 N4 Fe1 115.6(5) . . ?
C7 N4 Fe1 125.1(6) . . ?
C7 N4 C12 119.0(8) . . ?
C40 N2 Fe1 125.7(7) . . ?
C40 N2 C37 119.5(8) . . ?
C37 N2 Fe1 114.7(6) . . ?
C18 C17 H17 118.7 . . ?
C18 C17 C16 122.6(9) . . ?
C16 C17 H17 118.7 . . ?
C32 N1 Fe1 115.6(5) . . ?
C31 N1 Fe1 124.4(6) . . ?
C31 N1 C32 119.8(7) . . ?
C20 C16 C17 115.8(10) . . ?
C15 C16 C17 127.2(9) . . ?
C15 C16 C20 117.0(8) . . ?
N3 C20 C16 122.0(8) . . ?
N3 C20 C12 116.2(8) . . ?
C16 C20 C12 121.8(9) . . ?
N4 C12 C20 115.7(8) . . ?
C13 C12 N4 126.4(7) . . ?
C13 C12 C20 117.9(8) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(8) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(10) . . ?
C15 C14 H14 120.1 . . ?
C16 C15 Br1 118.7(7) . . ?
C14 C15 Br1 119.1(8) . . ?
C14 C15 C16 122.2(9) . . ?
N4 C7 H7 115.9 . . ?
N4 C7 C6 128.1(9) . . ?
C6 C7 H7 115.9 . . ?
C7 C6 C5 119.3(9) . . ?
C1 C6 C7 121.1(8) . . ?
C1 C6 C5 119.6(8) . . ?
O2 C1 C6 123.6(8) . . ?
O2 C1 C2 118.1(10) . . ?
C6 C1 C2 118.4(8) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(11) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.9(10) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C11 121.0(11) . . ?
C5 C4 C3 118.6(9) . . ?
C5 C4 C11 120.4(12) . . ?
C4 C5 C6 119.8(10) . . ?
C4 C5 C8 117.1(8) . . ?
C8 C5 C6 123.1(8) . . ?
C5 C8 H8 119.5 . . ?
C9 C8 C5 120.9(10) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(12) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(10) . . ?
C11 C10 H10 120.4 . . ?
C4 C11 H11 119.7 . . ?
C10 C11 C4 120.7(11) . . ?
C10 C11 H11 119.7 . . ?
N2 C40 H40 119.3 . . ?
N2 C40 C39 121.5(11) . . ?
C39 C40 H40 119.3 . . ?
C40 C39 H39 119.6 . . ?
C38 C39 C40 120.9(11) . . ?
C38 C39 H39 119.6 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C36 120.0(10) . . ?
C36 C38 H38 120.0 . . ?
C38 C36 C37 117.0(10) . . ?
C38 C36 C35 125.7(10) . . ?
C35 C36 C37 117.2(9) . . ?
N2 C37 C36 121.1(8) . . ?
N2 C37 C32 117.1(8) . . ?
C32 C37 C36 121.8(8) . . ?
N1 C32 C37 115.2(7) . . ?
C33 C32 N1 127.3(8) . . ?
C33 C32 C37 117.5(8) . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.1(10) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(10) . . ?
C35 C34 H34 119.5 . . ?
C36 C35 Br2 119.5(8) . . ?
C34 C35 Br2 119.1(9) . . ?
C34 C35 C36 121.4(9) . . ?
N1 C31 H31 116.2 . . ?
N1 C31 C26 127.7(8) . . ?
C26 C31 H31 116.2 . . ?
C31 C26 C25 117.7(8) . . ?
C21 C26 C31 123.3(8) . . ?
C21 C26 C25 118.8(8) . . ?
C27 C25 C26 124.7(8) . . ?
C27 C25 C24 116.8(9) . . ?
C24 C25 C26 118.5(9) . . ?
C25 C27 H27 119.3 . . ?
C28 C27 C25 121.3(10) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(11) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.1(11) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 118.9 . . ?
C29 C30 C24 122.1(11) . . ?
C24 C30 H30 118.9 . . ?
C30 C24 C25 119.5(10) . . ?
C30 C24 C23 121.9(10) . . ?
C23 C24 C25 118.6(9) . . ?
C24 C23 H23 118.3 . . ?
C22 C23 C24 123.4(9) . . ?
C22 C23 H23 118.3 . . ?
C23 C22 H22 120.4 . . ?
C23 C22 C21 119.1(10) . . ?
C21 C22 H22 120.4 . . ?
O1 C21 C26 121.8(8) . . ?
O1 C21 C22 116.9(9) . . ?
C26 C21 C22 121.3(9) . . ?
C41 O6 H6 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 N5 O5 118(2) . . ?
O3 N5 O4 129(3) . . ?
O4 N5 O5 111(2) . . ?
O3A N5A O5A 117(3) . . ?
O3A N5A O4A 126(3) . . ?
O4A N5A O5A 115(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C20 C16 175.6(6) . . . . ?
Fe1 N3 C20 C12 -2.1(9) . . . . ?
Fe1 O2 C1 C6 -8.3(14) . . . . ?
Fe1 O2 C1 C2 172.8(7) . . . . ?
Fe1 O1 C21 C26 -4.2(14) . . . . ?
Fe1 O1 C21 C22 174.8(6) . . . . ?
Fe1 N4 C12 C20 5.7(9) . . . . ?
Fe1 N4 C12 C13 -175.8(7) . . . . ?
Fe1 N4 C7 C6 5.5(13) . . . . ?
Fe1 N2 C40 C39 -174.8(7) . . . . ?
Fe1 N2 C37 C36 175.7(6) . . . . ?
Fe1 N2 C37 C32 -5.1(9) . . . . ?
Fe1 N1 C32 C37 4.3(9) . . . . ?
Fe1 N1 C32 C33 -176.0(7) . . . . ?
Fe1 N1 C31 C26 6.0(13) . . . . ?
C19 N3 C20 C16 -1.6(12) . . . . ?
C19 N3 C20 C12 -179.2(8) . . . . ?
C19 C18 C17 C16 -1.0(16) . . . . ?
N3 C19 C18 C17 0.8(16) . . . . ?
N3 C20 C12 N4 -2.3(11) . . . . ?
N3 C20 C12 C13 179.1(8) . . . . ?
O2 C1 C2 C3 179.7(10) . . . . ?
C18 C19 N3 Fe1 -176.2(7) . . . . ?
C18 C19 N3 C20 0.4(14) . . . . ?
C18 C17 C16 C20 0.0(15) . . . . ?
C18 C17 C16 C15 -179.0(10) . . . . ?
N4 C12 C13 C14 -178.7(8) . . . . ?
N4 C7 C6 C1 0.3(14) . . . . ?
N4 C7 C6 C5 176.8(8) . . . . ?
N2 C40 C39 C38 -1.7(16) . . . . ?
N2 C37 C32 N1 0.7(11) . . . . ?
N2 C37 C32 C33 -179.1(7) . . . . ?
C17 C16 C20 N3 1.4(13) . . . . ?
C17 C16 C20 C12 178.9(8) . . . . ?
C17 C16 C15 Br1 -0.1(14) . . . . ?
C17 C16 C15 C14 -179.6(10) . . . . ?
N1 C32 C33 C34 -178.8(8) . . . . ?
N1 C31 C26 C25 174.8(8) . . . . ?
N1 C31 C26 C21 -0.2(14) . . . . ?
C16 C20 C12 N4 -179.9(8) . . . . ?
C16 C20 C12 C13 1.5(13) . . . . ?
C20 C16 C15 Br1 -179.1(6) . . . . ?
C20 C16 C15 C14 1.4(14) . . . . ?
C20 C12 C13 C14 -0.3(13) . . . . ?
C12 N4 C7 C6 179.8(8) . . . . ?
C12 C13 C14 C15 -0.3(14) . . . . ?
C13 C14 C15 Br1 -179.8(7) . . . . ?
C13 C14 C15 C16 -0.3(15) . . . . ?
C15 C16 C20 N3 -179.5(8) . . . . ?
C15 C16 C20 C12 -2.0(13) . . . . ?
C7 N4 C12 C20 -169.1(7) . . . . ?
C7 N4 C12 C13 9.3(13) . . . . ?
C7 C6 C1 O2 0.4(14) . . . . ?
C7 C6 C1 C2 179.3(8) . . . . ?
C7 C6 C5 C4 179.5(8) . . . . ?
C7 C6 C5 C8 -1.8(14) . . . . ?
C6 C1 C2 C3 0.8(15) . . . . ?
C6 C5 C8 C9 179.2(10) . . . . ?
C1 C6 C5 C4 -3.9(13) . . . . ?
C1 C6 C5 C8 174.8(9) . . . . ?
C1 C2 C3 C4 -3.4(18) . . . . ?
C2 C3 C4 C5 2.1(17) . . . . ?
C2 C3 C4 C11 -175.5(11) . . . . ?
C3 C4 C5 C6 1.5(15) . . . . ?
C3 C4 C5 C8 -177.3(10) . . . . ?
C3 C4 C11 C10 178.7(12) . . . . ?
C4 C5 C8 C9 -2.0(15) . . . . ?
C5 C6 C1 O2 -176.1(8) . . . . ?
C5 C6 C1 C2 2.7(13) . . . . ?
C5 C4 C11 C10 1.1(18) . . . . ?
C5 C8 C9 C10 2.3(19) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C4 -1(2) . . . . ?
C11 C4 C5 C6 179.1(9) . . . . ?
C11 C4 C5 C8 0.4(15) . . . . ?
C40 N2 C37 C36 -1.2(12) . . . . ?
C40 N2 C37 C32 178.0(8) . . . . ?
C40 C39 C38 C36 1.1(16) . . . . ?
C39 C38 C36 C37 -0.5(14) . . . . ?
C39 C38 C36 C35 -177.0(10) . . . . ?
C38 C36 C37 N2 0.6(12) . . . . ?
C38 C36 C37 C32 -178.5(8) . . . . ?
C38 C36 C35 Br2 -1.7(13) . . . . ?
C38 C36 C35 C34 179.1(10) . . . . ?
C36 C37 C32 N1 179.8(7) . . . . ?
C36 C37 C32 C33 0.0(12) . . . . ?
C37 N2 C40 C39 1.7(13) . . . . ?
C37 C36 C35 Br2 -178.1(6) . . . . ?
C37 C36 C35 C34 2.6(14) . . . . ?
C37 C32 C33 C34 0.9(12) . . . . ?
C32 N1 C31 C26 179.9(8) . . . . ?
C32 C33 C34 C35 -0.1(14) . . . . ?
C33 C34 C35 Br2 179.0(6) . . . . ?
C33 C34 C35 C36 -1.8(15) . . . . ?
C35 C36 C37 N2 177.4(8) . . . . ?
C35 C36 C37 C32 -1.7(12) . . . . ?
C31 N1 C32 C37 -170.2(7) . . . . ?
C31 N1 C32 C33 9.6(13) . . . . ?
C31 C26 C25 C27 -1.5(13) . . . . ?
C31 C26 C25 C24 179.7(8) . . . . ?
C31 C26 C21 O1 -1.4(14) . . . . ?
C31 C26 C21 C22 179.7(8) . . . . ?
C26 C25 C27 C28 179.9(9) . . . . ?
C26 C25 C24 C30 -179.7(9) . . . . ?
C26 C25 C24 C23 2.6(13) . . . . ?
C25 C26 C21 O1 -176.4(8) . . . . ?
C25 C26 C21 C22 4.7(13) . . . . ?
C25 C27 C28 C29 1.5(17) . . . . ?
C25 C24 C23 C22 0.4(15) . . . . ?
C27 C25 C24 C30 1.4(14) . . . . ?
C27 C25 C24 C23 -176.3(9) . . . . ?
C27 C28 C29 C30 -1.9(19) . . . . ?
C28 C29 C30 C24 2.2(19) . . . . ?
C29 C30 C24 C25 -1.9(18) . . . . ?
C29 C30 C24 C23 175.7(11) . . . . ?
C30 C24 C23 C22 -177.2(11) . . . . ?
C24 C25 C27 C28 -1.2(14) . . . . ?
C24 C23 C22 C21 -1.0(16) . . . . ?
C23 C22 C21 O1 179.3(9) . . . . ?
C23 C22 C21 C26 -1.7(15) . . . . ?
C21 C26 C25 C27 173.8(8) . . . . ?
C21 C26 C25 C24 -5.1(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.716(6)
2 0.284(6)
# start Validation Reply Form
_vrf_PLAT341_NO3@300K            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01624 Ang.
RESPONSE: This level B Alert is due to the low resolution.
;
####################################################################### 
# 
# 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_otf@100k
_database_code_depnum_ccdc_archive 'CCDC 2367594'
loop_
_audit_author_name
_audit_author_address
'Xinli Liu'
;Nanjing University
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_audit_creation_date             2024-07-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H24 Br2 Fe N4 O2, C F3 O3 S, H2 O, 2(C H4 O)'
_chemical_formula_sum            'C43 H34 Br2 F3 Fe N4 O8 S'
_chemical_formula_weight         1039.47
_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 0.0148 0.0070 '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'
Br Br -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2784 2.5795 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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                   12.0896(18)
_cell_length_b                   13.4142(19)
_cell_length_c                   13.4157(18)
_cell_angle_alpha                71.329(5)
_cell_angle_beta                 73.875(5)
_cell_angle_gamma                83.853(5)
_cell_volume                     1979.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9439
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      54.21
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.641
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    4.441
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22950
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.257
_diffrn_reflns_theta_min         3.026
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5038
_reflns_number_total             7137
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0009(3)
_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   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         7137
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1058P)²+0.9848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups, All O(H,H)
  groups
2. Restrained distances
 O8-C42 = O8A-C42A
 1.43 with sigma of 0.01
 O7A-C41
 1.43 with sigma of 0.01
 O8A-C42A \\sim O8-C42
 with sigma of 0.01
 O7A-C41 \\sim O7-C41
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O8 \\sim O8A \\sim C42 \\sim C42A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O6 \\sim O6A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O7 \\sim O7A \\sim C41: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C42) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O6) \\sim Ueq, Uanis(O6A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(O8)=Sof(H8)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=1-FVAR(1)
 Sof(O8A)=Sof(H8A)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=FVAR(1)
 Sof(O7)=Sof(H7A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(2)
 Sof(O7A)=Sof(H7AA)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2)
 Sof(O6)=Sof(H6A)=Sof(H6B)=1-FVAR(3)
 Sof(O6A)=Sof(H6AA)=Sof(H6AB)=FVAR(3)
5.a Riding coordinates:
 O6(H6A,H6B), O6A(H6AA,H6AB)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C27(H27), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39)
5.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C41(H41D,H41E,H41F), C41(H41A,H41B,H41C), C42A(H42D,H42E,
 H42F)
5.d Idealised tetrahedral OH refined as rotating group:
 O7(H7A), O7A(H7AA), O8(H8), O8A(H8A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.01042(5) 0.39929(5) -0.20571(5) 0.0495(2) Uani 1 1 d . . . . .
Br2 Br 0.88018(6) 0.84210(5) 0.38906(6) 0.0545(2) Uani 1 1 d . . . . .
Fe1 Fe 0.59373(7) 0.53212(6) 0.21316(6) 0.0353(2) Uani 1 1 d . . . . .
O1 O 0.4534(3) 0.5994(3) 0.2588(3) 0.0413(9) Uani 1 1 d . . . . .
O2 O 0.5220(3) 0.4051(3) 0.2414(3) 0.0388(8) Uani 1 1 d . . . . .
N1 N 0.7420(4) 0.4676(3) 0.1545(3) 0.0366(10) Uani 1 1 d . . . . .
N2 N 0.5847(4) 0.5723(3) 0.0635(3) 0.0352(9) Uani 1 1 d . . . . .
N3 N 0.6769(4) 0.6596(3) 0.1922(3) 0.0387(10) Uani 1 1 d . . . . .
N4 N 0.6141(4) 0.4950(3) 0.3599(3) 0.0370(10) Uani 1 1 d . . . . .
C1 C 0.8164(5) 0.4125(4) 0.2096(5) 0.0417(13) Uani 1 1 d . . . . .
H1 H 0.801176 0.404682 0.285103 0.050 Uiso 1 1 calc R U . . .
C2 C 0.9168(5) 0.3656(4) 0.1593(5) 0.0445(13) Uani 1 1 d . . . . .
H2 H 0.967861 0.326405 0.200826 0.053 Uiso 1 1 calc R U . . .
C3 C 0.9409(5) 0.3765(4) 0.0502(5) 0.0414(12) Uani 1 1 d . . . . .
H3 H 1.008721 0.345176 0.015802 0.050 Uiso 1 1 calc R U . . .
C4 C 0.8638(4) 0.4349(4) -0.0106(5) 0.0405(12) Uani 1 1 d . . . . .
C5 C 0.8787(5) 0.4540(4) -0.1239(4) 0.0416(12) Uani 1 1 d . . . . .
C6 C 0.7981(5) 0.5104(4) -0.1750(5) 0.0433(13) Uani 1 1 d . . . . .
H6 H 0.810008 0.522845 -0.251031 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6976(5) 0.5503(4) -0.1160(4) 0.0401(12) Uani 1 1 d . . . . .
H7 H 0.641432 0.587577 -0.152315 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6799(4) 0.5359(4) -0.0078(4) 0.0364(12) Uani 1 1 d . . . . .
C9 C 0.7646(4) 0.4782(4) 0.0459(4) 0.0358(11) Uani 1 1 d . . . . .
C10 C 0.5036(5) 0.6318(4) 0.0242(4) 0.0396(12) Uani 1 1 d . . . . .
H10 H 0.510295 0.646507 -0.051306 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4068(4) 0.6759(4) 0.0849(4) 0.0348(11) Uani 1 1 d . . . . .
C12 C 0.3249(5) 0.7402(4) 0.0274(5) 0.0404(12) Uani 1 1 d . . . . .
C13 C 0.3373(5) 0.7637(4) -0.0847(5) 0.0461(14) Uani 1 1 d . . . . .
H13 H 0.403706 0.737623 -0.126953 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2575(5) 0.8227(4) -0.1363(5) 0.0491(14) Uani 1 1 d . . . . .
H14 H 0.267120 0.834728 -0.211886 0.059 Uiso 1 1 calc R U . . .
C15 C 0.1597(5) 0.8658(4) -0.0738(5) 0.0496(15) Uani 1 1 d . . . . .
H15 H 0.105150 0.908959 -0.108455 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1447(5) 0.8451(5) 0.0342(5) 0.0493(14) Uani 1 1 d . . . . .
H16 H 0.078687 0.873024 0.075133 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2262(5) 0.7821(4) 0.0881(5) 0.0428(13) Uani 1 1 d . . . . .
C18 C 0.2080(5) 0.7587(4) 0.2029(5) 0.0458(13) Uani 1 1 d . . . . .
H18 H 0.141393 0.786453 0.243278 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2840(5) 0.6972(4) 0.2559(5) 0.0430(13) Uani 1 1 d . . . . .
H19 H 0.268770 0.681729 0.332621 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3866(4) 0.6557(4) 0.1979(4) 0.0362(11) Uani 1 1 d . . . . .
C21 C 0.7034(5) 0.7417(4) 0.1037(4) 0.0434(13) Uani 1 1 d . . . . .
H21 H 0.682964 0.741594 0.040289 0.052 Uiso 1 1 calc R U . . .
C22 C 0.7604(5) 0.8287(5) 0.1002(5) 0.0510(15) Uani 1 1 d . . . . .
H22 H 0.776714 0.886632 0.035502 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7922(5) 0.8308(4) 0.1881(5) 0.0476(14) Uani 1 1 d . . . . .
H23 H 0.832258 0.889332 0.185193 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7655(4) 0.7449(4) 0.2850(4) 0.0407(12) Uani 1 1 d . . . . .
C25 C 0.7950(5) 0.7345(4) 0.3829(5) 0.0443(13) Uani 1 1 d . . . . .
C26 C 0.7629(5) 0.6492(4) 0.4732(5) 0.0429(13) Uani 1 1 d . . . . .
H26 H 0.781973 0.645337 0.538474 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7019(5) 0.5672(4) 0.4700(4) 0.0412(12) Uani 1 1 d . . . . .
H27 H 0.680324 0.508539 0.533358 0.049 Uiso 1 1 calc R U . . .
C28 C 0.6729(4) 0.5705(4) 0.3767(4) 0.0364(11) Uani 1 1 d . . . . .
C29 C 0.7058(4) 0.6604(4) 0.2839(4) 0.0385(12) Uani 1 1 d . . . . .
C30 C 0.5856(4) 0.4059(4) 0.4353(4) 0.0376(12) Uani 1 1 d . . . . .
H30 H 0.603879 0.396186 0.502322 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5303(5) 0.3219(4) 0.4278(4) 0.0363(11) Uani 1 1 d . . . . .
C32 C 0.5042(5) 0.2283(4) 0.5227(4) 0.0392(12) Uani 1 1 d . . . . .
C33 C 0.5340(5) 0.2148(4) 0.6193(4) 0.0434(13) Uani 1 1 d . . . . .
H33 H 0.573187 0.269687 0.624905 0.052 Uiso 1 1 calc R U . . .
C34 C 0.5089(6) 0.1253(5) 0.7069(5) 0.0524(15) Uani 1 1 d . . . . .
H34 H 0.531676 0.118651 0.771114 0.063 Uiso 1 1 calc R U . . .
C35 C 0.4495(5) 0.0439(5) 0.7012(5) 0.0494(14) Uani 1 1 d . . . . .
H35 H 0.431670 -0.018152 0.761391 0.059 Uiso 1 1 calc R U . . .
C36 C 0.4180(5) 0.0544(4) 0.6090(5) 0.0453(13) Uani 1 1 d . . . . .
H36 H 0.377150 -0.000557 0.605451 0.054 Uiso 1 1 calc R U . . .
C37 C 0.4443(5) 0.1450(4) 0.5185(4) 0.0414(13) Uani 1 1 d . . . . .
C38 C 0.4109(5) 0.1568(4) 0.4214(4) 0.0416(13) Uani 1 1 d . . . . .
H38 H 0.368241 0.102428 0.419081 0.050 Uiso 1 1 calc R U . . .
C39 C 0.4372(4) 0.2418(4) 0.3329(4) 0.0402(12) Uani 1 1 d . . . . .
H39 H 0.414337 0.245210 0.269614 0.048 Uiso 1 1 calc R U . . .
C40 C 0.4984(4) 0.3263(4) 0.3326(4) 0.0375(12) Uani 1 1 d . . . . .
S1 S 0.79855(13) 0.81936(11) -0.20402(12) 0.0479(4) Uani 1 1 d . . . . .
F1 F 0.7796(7) 1.0018(4) -0.1722(5) 0.130(2) Uani 1 1 d . . . . .
F2 F 0.7500(5) 1.0043(4) -0.3248(4) 0.1041(17) Uani 1 1 d . . . . .
F3 F 0.9212(5) 0.9865(5) -0.3056(5) 0.130(2) Uani 1 1 d . . . . .
O3 O 0.6772(4) 0.8070(4) -0.1517(3) 0.0613(12) Uani 1 1 d . . . . .
O4 O 0.8707(4) 0.7873(4) -0.1303(4) 0.0701(13) Uani 1 1 d . . . . .
O5 O 0.8384(5) 0.7883(4) -0.3015(4) 0.0750(14) Uani 1 1 d . . . . .
C43 C 0.8135(7) 0.9597(6) -0.2556(7) 0.075(2) Uani 1 1 d . . . . .
O6 O 0.461(3) 0.973(2) -0.002(2) 0.112(6) Uani 0.45(3) 1 d . U P A 1
H6A H 0.432081 1.023580 -0.047106 0.167 Uiso 0.45(3) 1 d R U P A 1
H6B H 0.407251 0.947980 0.057884 0.167 Uiso 0.45(3) 1 d R U P A 1
O6A O 0.514(2) 0.9300(18) -0.0102(17) 0.119(5) Uani 0.55(3) 1 d . U P A 2
H6AA H 0.555024 0.900637 -0.058188 0.179 Uiso 0.55(3) 1 d R U P A 2
H6AB H 0.489184 0.877497 0.047782 0.179 Uiso 0.55(3) 1 d R U P A 2
O7 O 0.852(2) 0.113(2) 0.4129(15) 0.060(5) Uani 0.28(2) 1 d D U P B 2
H7A H 0.867444 0.126160 0.344965 0.089 Uiso 0.28(2) 1 calc R U P B 2
O7A O 0.8071(6) 0.1676(8) 0.4181(6) 0.051(3) Uani 0.72(2) 1 d D U P B 1
H7AA H 0.795138 0.102846 0.436437 0.076 Uiso 0.72(2) 1 calc R U P B 1
O8 O 0.8266(10) 0.3646(8) 0.4771(8) 0.033(3) Uani 0.382(12) 1 d D U P C 2
H8 H 0.786693 0.326692 0.462081 0.049 Uiso 0.382(12) 1 calc R U P C 2
O8A O 0.8887(8) 0.3333(5) 0.4604(5) 0.041(2) Uani 0.618(12) 1 d D U P C 1
H8A H 0.820391 0.322892 0.498387 0.061 Uiso 0.618(12) 1 calc R U P C 1
C42 C 0.9392(11) 0.3371(15) 0.4476(15) 0.037(4) Uani 0.382(12) 1 d D U P C 2
H42A H 0.973878 0.380121 0.372914 0.055 Uiso 0.382(12) 1 calc R U P C 2
H42B H 0.945968 0.262598 0.451356 0.055 Uiso 0.382(12) 1 calc R U P C 2
H42C H 0.979320 0.348650 0.497057 0.055 Uiso 0.382(12) 1 calc R U P C 2
C41 C 0.9181(6) 0.1834(6) 0.4395(7) 0.074(2) Uani 1 1 d D U . . .
H41D H 0.905110 0.256691 0.398675 0.111 Uiso 0.28(2) 1 calc R U P B 2
H41E H 1.000333 0.165398 0.419563 0.111 Uiso 0.28(2) 1 calc R U P B 2
H41F H 0.892712 0.174673 0.517725 0.111 Uiso 0.28(2) 1 calc R U P B 2
H41A H 0.980724 0.190472 0.373169 0.111 Uiso 0.72(2) 1 calc R U P B 1
H41B H 0.934236 0.122757 0.498090 0.111 Uiso 0.72(2) 1 calc R U P B 1
H41C H 0.912007 0.247411 0.461078 0.111 Uiso 0.72(2) 1 calc R U P B 1
C42A C 0.9359(9) 0.4059(8) 0.4864(9) 0.066(3) Uani 0.618(12) 1 d D U P C 1
H42D H 1.013872 0.421162 0.439005 0.099 Uiso 0.618(12) 1 calc R U P C 1
H42E H 0.939238 0.378268 0.562515 0.099 Uiso 0.618(12) 1 calc R U P C 1
H42F H 0.888561 0.470582 0.476286 0.099 Uiso 0.618(12) 1 calc R U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C5 1.891(6) . ?
Br2 C25 1.896(5) . ?
Fe1 O1 1.875(4) . ?
Fe1 O2 1.876(3) . ?
Fe1 N1 1.975(5) . ?
Fe1 N2 1.936(4) . ?
Fe1 N3 1.979(4) . ?
Fe1 N4 1.950(4) . ?
O1 C20 1.316(6) . ?
O2 C40 1.318(6) . ?
N1 C1 1.335(6) . ?
N1 C9 1.369(7) . ?
N2 C8 1.431(7) . ?
N2 C10 1.314(6) . ?
N3 C21 1.324(7) . ?
N3 C29 1.372(6) . ?
N4 C28 1.404(6) . ?
N4 C30 1.301(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.406(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(7) . ?
C4 C5 1.421(8) . ?
C4 C9 1.406(8) . ?
C5 C6 1.369(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.409(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.360(7) . ?
C8 C9 1.431(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.419(8) . ?
C11 C12 1.461(7) . ?
C11 C20 1.405(7) . ?
C12 C13 1.402(8) . ?
C12 C17 1.419(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.431(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.347(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.426(8) . ?
C17 C18 1.427(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.362(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.431(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.347(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.418(8) . ?
C24 C25 1.415(8) . ?
C24 C29 1.414(7) . ?
C25 C26 1.369(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.405(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(7) . ?
C28 C29 1.425(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.413(7) . ?
C31 C32 1.462(7) . ?
C31 C40 1.416(7) . ?
C32 C33 1.390(7) . ?
C32 C37 1.420(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.354(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.406(7) . ?
C37 C38 1.424(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.347(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.416(7) . ?
S1 O3 1.441(5) . ?
S1 O4 1.432(4) . ?
S1 O5 1.439(5) . ?
S1 C43 1.796(8) . ?
F1 C43 1.355(10) . ?
F2 C43 1.324(9) . ?
F3 C43 1.317(9) . ?
O6 H6A 0.8699 . ?
O6 H6B 0.8700 . ?
O6A H6AA 0.8702 . ?
O6A H6AB 0.8699 . ?
O7 H7A 0.8400 . ?
O7 C41 1.481(10) . ?
O7A H7AA 0.8400 . ?
O7A C41 1.497(7) . ?
O8 H8 0.8400 . ?
O8 C42 1.354(7) . ?
O8A H8A 0.8400 . ?
O8A C42A 1.357(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41D 0.9800 . ?
C41 H41E 0.9800 . ?
C41 H41F 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 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
O1 Fe1 O2 92.57(16) . . ?
O1 Fe1 N1 175.96(16) . . ?
O1 Fe1 N2 93.33(17) . . ?
O1 Fe1 N3 89.88(17) . . ?
O1 Fe1 N4 89.40(17) . . ?
O2 Fe1 N1 88.82(16) . . ?
O2 Fe1 N2 89.73(16) . . ?
O2 Fe1 N3 175.19(16) . . ?
O2 Fe1 N4 93.14(16) . . ?
N1 Fe1 N3 89.01(18) . . ?
N2 Fe1 N1 82.88(17) . . ?
N2 Fe1 N3 94.26(17) . . ?
N2 Fe1 N4 175.95(17) . . ?
N4 Fe1 N1 94.31(18) . . ?
N4 Fe1 N3 82.75(17) . . ?
C20 O1 Fe1 127.3(3) . . ?
C40 O2 Fe1 128.6(3) . . ?
C1 N1 Fe1 127.4(4) . . ?
C1 N1 C9 118.6(5) . . ?
C9 N1 Fe1 114.0(3) . . ?
C8 N2 Fe1 114.3(3) . . ?
C10 N2 Fe1 125.8(4) . . ?
C10 N2 C8 119.8(4) . . ?
C21 N3 Fe1 128.0(4) . . ?
C21 N3 C29 118.7(5) . . ?
C29 N3 Fe1 113.4(3) . . ?
C28 N4 Fe1 113.9(3) . . ?
C30 N4 Fe1 125.0(4) . . ?
C30 N4 C28 120.8(4) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 121.9(5) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 125.5(5) . . ?
C9 C4 C3 117.2(5) . . ?
C9 C4 C5 117.3(5) . . ?
C4 C5 Br1 119.8(4) . . ?
C6 C5 Br1 119.1(4) . . ?
C6 C5 C4 121.0(5) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(5) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 N2 128.1(5) . . ?
C7 C8 C9 118.8(5) . . ?
C9 C8 N2 113.1(4) . . ?
N1 C9 C4 122.8(5) . . ?
N1 C9 C8 115.8(5) . . ?
C4 C9 C8 121.4(5) . . ?
N2 C10 H10 117.2 . . ?
N2 C10 C11 125.6(5) . . ?
C11 C10 H10 117.2 . . ?
C10 C11 C12 118.1(5) . . ?
C20 C11 C10 121.6(5) . . ?
C20 C11 C12 120.2(5) . . ?
C13 C12 C11 124.2(5) . . ?
C13 C12 C17 117.3(5) . . ?
C17 C12 C11 118.4(5) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 C12 122.9(6) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.7(6) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(6) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 119.7(5) . . ?
C12 C17 C18 119.6(5) . . ?
C16 C17 C18 120.6(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(5) . . ?
C20 C19 H19 119.5 . . ?
O1 C20 C11 126.1(5) . . ?
O1 C20 C19 114.7(5) . . ?
C11 C20 C19 119.2(5) . . ?
N3 C21 H21 118.8 . . ?
N3 C21 C22 122.4(5) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(5) . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 126.0(5) . . ?
C29 C24 C23 117.4(5) . . ?
C29 C24 C25 116.5(5) . . ?
C24 C25 Br2 119.0(4) . . ?
C26 C25 Br2 119.3(4) . . ?
C26 C25 C24 121.7(5) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(5) . . ?
C28 C27 H27 119.4 . . ?
N4 C28 C29 114.2(4) . . ?
C27 C28 N4 128.1(5) . . ?
C27 C28 C29 117.7(5) . . ?
N3 C29 C24 121.8(5) . . ?
N3 C29 C28 115.8(5) . . ?
C24 C29 C28 122.5(5) . . ?
N4 C30 H30 116.7 . . ?
N4 C30 C31 126.6(5) . . ?
C31 C30 H30 116.7 . . ?
C30 C31 C32 118.2(4) . . ?
C30 C31 C40 122.3(4) . . ?
C40 C31 C32 119.4(4) . . ?
C33 C32 C31 124.1(5) . . ?
C33 C32 C37 116.7(5) . . ?
C37 C32 C31 119.1(5) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.7(5) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.4(5) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(5) . . ?
C37 C36 H36 119.3 . . ?
C32 C37 C38 118.3(5) . . ?
C36 C37 C32 120.1(5) . . ?
C36 C37 C38 121.7(5) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.7(5) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.1(5) . . ?
C40 C39 H39 119.4 . . ?
O2 C40 C31 124.1(4) . . ?
O2 C40 C39 116.6(4) . . ?
C31 C40 C39 119.3(5) . . ?
O3 S1 C43 103.0(3) . . ?
O4 S1 O3 114.1(3) . . ?
O4 S1 O5 115.6(3) . . ?
O4 S1 C43 103.4(3) . . ?
O5 S1 O3 115.6(3) . . ?
O5 S1 C43 102.5(4) . . ?
F1 C43 S1 109.9(5) . . ?
F2 C43 S1 112.1(6) . . ?
F2 C43 F1 107.7(7) . . ?
F3 C43 S1 111.7(6) . . ?
F3 C43 F1 107.3(7) . . ?
F3 C43 F2 107.9(7) . . ?
H6A O6 H6B 109.5 . . ?
H6AA O6A H6AB 104.5 . . ?
C41 O7 H7A 109.5 . . ?
C41 O7A H7AA 109.5 . . ?
C42 O8 H8 109.5 . . ?
C42A O8A H8A 109.5 . . ?
O8 C42 H42A 109.5 . . ?
O8 C42 H42B 109.5 . . ?
O8 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C41 H41D 109.5 . . ?
O7 C41 H41E 109.5 . . ?
O7 C41 H41F 109.5 . . ?
O7A C41 H41A 109.5 . . ?
O7A C41 H41B 109.5 . . ?
O7A C41 H41C 109.5 . . ?
H41D C41 H41E 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O8A C42A H42D 109.5 . . ?
O8A C42A H42E 109.5 . . ?
O8A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 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
Br1 C5 C6 C7 178.5(4) . . . . ?
Br2 C25 C26 C27 -178.6(4) . . . . ?
Fe1 O1 C20 C11 0.8(7) . . . . ?
Fe1 O1 C20 C19 179.8(3) . . . . ?
Fe1 O2 C40 C31 -3.6(7) . . . . ?
Fe1 O2 C40 C39 176.4(3) . . . . ?
Fe1 N1 C1 C2 176.5(4) . . . . ?
Fe1 N1 C9 C4 -177.9(4) . . . . ?
Fe1 N1 C9 C8 1.6(5) . . . . ?
Fe1 N2 C8 C7 179.2(4) . . . . ?
Fe1 N2 C8 C9 -1.1(5) . . . . ?
Fe1 N2 C10 C11 -1.1(7) . . . . ?
Fe1 N3 C21 C22 178.4(4) . . . . ?
Fe1 N3 C29 C24 -179.9(4) . . . . ?
Fe1 N3 C29 C28 0.7(6) . . . . ?
Fe1 N4 C28 C27 -179.2(5) . . . . ?
Fe1 N4 C28 C29 0.6(6) . . . . ?
Fe1 N4 C30 C31 -3.3(8) . . . . ?
O1 Fe1 O2 C40 -89.0(4) . . . . ?
O2 Fe1 O1 C20 -93.0(4) . . . . ?
N1 Fe1 O2 C40 94.8(4) . . . . ?
N1 C1 C2 C3 0.5(8) . . . . ?
N2 Fe1 O1 C20 -3.1(4) . . . . ?
N2 Fe1 O2 C40 177.7(4) . . . . ?
N2 C8 C9 N1 -0.4(6) . . . . ?
N2 C8 C9 C4 179.2(4) . . . . ?
N2 C10 C11 C12 -179.9(5) . . . . ?
N2 C10 C11 C20 -2.5(8) . . . . ?
N3 Fe1 O1 C20 91.2(4) . . . . ?
N3 C21 C22 C23 1.0(9) . . . . ?
N4 Fe1 O1 C20 173.9(4) . . . . ?
N4 Fe1 O2 C40 0.6(4) . . . . ?
N4 C28 C29 N3 -0.9(7) . . . . ?
N4 C28 C29 C24 179.8(5) . . . . ?
N4 C30 C31 C32 -179.2(5) . . . . ?
N4 C30 C31 C40 -0.1(9) . . . . ?
C1 N1 C9 C4 -1.1(7) . . . . ?
C1 N1 C9 C8 178.4(4) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C5 179.0(5) . . . . ?
C2 C3 C4 C9 -0.7(7) . . . . ?
C3 C4 C5 Br1 0.0(7) . . . . ?
C3 C4 C5 C6 179.1(5) . . . . ?
C3 C4 C9 N1 1.3(7) . . . . ?
C3 C4 C9 C8 -178.2(5) . . . . ?
C4 C5 C6 C7 -0.6(8) . . . . ?
C5 C4 C9 N1 -178.3(4) . . . . ?
C5 C4 C9 C8 2.2(7) . . . . ?
C5 C6 C7 C8 1.7(8) . . . . ?
C6 C7 C8 N2 178.8(5) . . . . ?
C6 C7 C8 C9 -0.9(7) . . . . ?
C7 C8 C9 N1 179.4(4) . . . . ?
C7 C8 C9 C4 -1.1(7) . . . . ?
C8 N2 C10 C11 -177.8(5) . . . . ?
C9 N1 C1 C2 0.2(7) . . . . ?
C9 C4 C5 Br1 179.6(4) . . . . ?
C9 C4 C5 C6 -1.3(8) . . . . ?
C10 N2 C8 C7 -3.7(8) . . . . ?
C10 N2 C8 C9 176.0(4) . . . . ?
C10 C11 C12 C13 -1.8(8) . . . . ?
C10 C11 C12 C17 178.2(5) . . . . ?
C10 C11 C20 O1 2.7(8) . . . . ?
C10 C11 C20 C19 -176.3(5) . . . . ?
C11 C12 C13 C14 178.6(5) . . . . ?
C11 C12 C17 C16 -180.0(5) . . . . ?
C11 C12 C17 C18 -1.5(8) . . . . ?
C12 C11 C20 O1 -179.9(5) . . . . ?
C12 C11 C20 C19 1.1(7) . . . . ?
C12 C13 C14 C15 2.5(8) . . . . ?
C12 C17 C18 C19 0.5(8) . . . . ?
C13 C12 C17 C16 0.1(8) . . . . ?
C13 C12 C17 C18 178.5(5) . . . . ?
C13 C14 C15 C16 -2.4(8) . . . . ?
C14 C15 C16 C17 1.2(9) . . . . ?
C15 C16 C17 C12 0.0(8) . . . . ?
C15 C16 C17 C18 -178.4(5) . . . . ?
C16 C17 C18 C19 178.9(5) . . . . ?
C17 C12 C13 C14 -1.4(8) . . . . ?
C17 C18 C19 C20 1.3(8) . . . . ?
C18 C19 C20 O1 178.7(5) . . . . ?
C18 C19 C20 C11 -2.1(8) . . . . ?
C20 C11 C12 C13 -179.3(5) . . . . ?
C20 C11 C12 C17 0.7(7) . . . . ?
C21 N3 C29 C24 -1.8(8) . . . . ?
C21 N3 C29 C28 178.9(5) . . . . ?
C21 C22 C23 C24 -1.2(9) . . . . ?
C22 C23 C24 C25 178.6(6) . . . . ?
C22 C23 C24 C29 0.0(8) . . . . ?
C23 C24 C25 Br2 -1.0(8) . . . . ?
C23 C24 C25 C26 178.6(6) . . . . ?
C23 C24 C29 N3 1.5(8) . . . . ?
C23 C24 C29 C28 -179.2(5) . . . . ?
C24 C25 C26 C27 1.9(9) . . . . ?
C25 C24 C29 N3 -177.2(5) . . . . ?
C25 C24 C29 C28 2.1(8) . . . . ?
C25 C26 C27 C28 0.0(8) . . . . ?
C26 C27 C28 N4 179.1(5) . . . . ?
C26 C27 C28 C29 -0.7(8) . . . . ?
C27 C28 C29 N3 179.0(5) . . . . ?
C27 C28 C29 C24 -0.4(8) . . . . ?
C28 N4 C30 C31 -177.5(5) . . . . ?
C29 N3 C21 C22 0.5(8) . . . . ?
C29 C24 C25 Br2 177.6(4) . . . . ?
C29 C24 C25 C26 -2.8(8) . . . . ?
C30 N4 C28 C27 -4.4(8) . . . . ?
C30 N4 C28 C29 175.4(5) . . . . ?
C30 C31 C32 C33 -2.4(8) . . . . ?
C30 C31 C32 C37 177.3(5) . . . . ?
C30 C31 C40 O2 3.7(8) . . . . ?
C30 C31 C40 C39 -176.3(5) . . . . ?
C31 C32 C33 C34 -179.4(6) . . . . ?
C31 C32 C37 C36 -179.8(5) . . . . ?
C31 C32 C37 C38 -0.7(8) . . . . ?
C32 C31 C40 O2 -177.2(5) . . . . ?
C32 C31 C40 C39 2.7(8) . . . . ?
C32 C33 C34 C35 -0.9(10) . . . . ?
C32 C37 C38 C39 2.3(8) . . . . ?
C33 C32 C37 C36 -0.1(8) . . . . ?
C33 C32 C37 C38 179.0(5) . . . . ?
C33 C34 C35 C36 0.2(10) . . . . ?
C34 C35 C36 C37 0.6(9) . . . . ?
C35 C36 C37 C32 -0.6(9) . . . . ?
C35 C36 C37 C38 -179.7(6) . . . . ?
C36 C37 C38 C39 -178.6(6) . . . . ?
C37 C32 C33 C34 0.8(9) . . . . ?
C37 C38 C39 C40 -1.4(9) . . . . ?
C38 C39 C40 O2 178.7(5) . . . . ?
C38 C39 C40 C31 -1.2(8) . . . . ?
C40 C31 C32 C33 178.5(5) . . . . ?
C40 C31 C32 C37 -1.8(8) . . . . ?
O3 S1 C43 F1 60.0(6) . . . . ?
O3 S1 C43 F2 -59.7(7) . . . . ?
O3 S1 C43 F3 179.1(6) . . . . ?
O4 S1 C43 F1 -59.0(7) . . . . ?
O4 S1 C43 F2 -178.8(6) . . . . ?
O4 S1 C43 F3 60.0(7) . . . . ?
O5 S1 C43 F1 -179.6(6) . . . . ?
O5 S1 C43 F2 60.7(7) . . . . ?
O5 S1 C43 F3 -60.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_otf@100k            
;
PROBLEM: D-H Bond Without Acceptor  O6A      --H6AB     .     Please Check
RESPONSE: The level B Alert is due to disordered solvent and no suitable 
acceptor has been found.
;
####################################################################### 
# 
# 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_ClO4@90K
_database_code_depnum_ccdc_archive 'CCDC 2367593'
loop_
_audit_author_name
_audit_author_address
'Xinli Liu'
;Nanjing University
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_audit_creation_date             2024-07-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 Br2 Fe N4 O2, Cl O4, C H4 O'
_chemical_formula_sum            'C41 H28 Br2 Cl Fe N4 O7'
_chemical_formula_weight         939.79
_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 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   11.811(2)
_cell_length_b                   12.312(2)
_cell_length_c                   13.297(2)
_cell_angle_alpha                106.646(8)
_cell_angle_beta                 93.560(8)
_cell_angle_gamma                101.853(8)
_cell_volume                     1797.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8472
_cell_measurement_temperature    90.00
_cell_measurement_theta_max      53.80
_cell_measurement_theta_min      3.35
_shelx_estimated_absorpt_T_max   0.644
_shelx_estimated_absorpt_T_min   0.572
_exptl_absorpt_coefficient_mu    4.833
_exptl_absorpt_correction_T_max  0.0508
_exptl_absorpt_correction_T_min  0.0041
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1449 before and 0.0929 after correction.
The Ratio of minimum to maximum transmission is 0.0807.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.13
_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  ?
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6100
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        52.975
_diffrn_reflns_theta_max         52.975
_diffrn_reflns_theta_min         3.352
_diffrn_ambient_temperature      90.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2604
_reflns_number_total             6100
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.782
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         6100
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.1050
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2356
_refine_ls_wR_factor_ref         0.2632
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.607(4)
 0.393(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O7-C41
 1.43 with sigma of 0.01
 C41-O7 \\sim C41A-O7A
 with sigma of 0.01
4. Restrained planarity
 N1, C1, C2, C3, C4, C5
 with sigma of 0.001
 C1, C2, C3, C4, C5, N1, C6, C7, C8, C9
 with sigma of 0.001
5. Rigid bond restraints
 C3, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Uiso/Uaniso restraints and constraints
O7A \\sim C41A \\sim C41 \\sim O7: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O7A) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(O7)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
7. Others
 Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(O7A)=Sof(H7AA)=1-FVAR(1)
 Sof(O7)=Sof(H7A)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(1)
8.a Riding coordinates:
 O7A(H7AA)
8.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C27(H27), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39)
8.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C41A(H41D,H41E,H41F)
8.d Idealised tetrahedral OH refined as rotating group:
 O7(H7A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.4740(2) 0.39991(18) 0.72251(19) 0.0798(6) Uani 1 1 d . . . . .
C1 C 0.6068(3) 0.2157(4) 0.6963(9) 0.089(4) Uani 1 1 d . . . . .
H1 H 0.614570 0.232299 0.771071 0.107 Uiso 1 1 calc R U . . .
Br1 Br 0.6344(2) 0.03180(18) 0.27729(15) 0.1062(7) Uani 1 1 d . . . . .
Cl1 Cl 0.1603(4) 0.1050(4) 0.3299(4) 0.0982(12) Uani 1 1 d . . . . .
O1 O 0.3931(9) 0.5164(9) 0.7800(8) 0.089(3) Uani 1 1 d . . . . .
N1 N 0.5498(5) 0.2759(6) 0.6550(9) 0.083(3) Uani 1 1 d . . . . .
O2 O 0.6103(9) 0.5105(9) 0.7273(7) 0.081(3) Uani 1 1 d . . . . .
Br2 Br 0.13786(17) 0.03744(17) 0.96617(15) 0.0979(6) Uani 1 1 d . . . . .
C2 C 0.6595(2) 0.1248(3) 0.6360(7) 0.093(5) Uani 1 1 d . U . . .
H2 H 0.699886 0.084414 0.671585 0.112 Uiso 1 1 calc R U . . .
N2 N 0.4274(11) 0.3938(11) 0.5785(9) 0.081(3) Uani 1 1 d . . . . .
N3 N 0.3361(11) 0.2797(12) 0.7254(9) 0.083(3) Uani 1 1 d . . . . .
C3 C 0.6510(3) 0.0970(4) 0.5272(8) 0.105(5) Uani 1 1 d . U . . .
H3 H 0.684213 0.038227 0.485114 0.126 Uiso 1 1 calc R U . . .
O3 O 0.1965(11) 0.2230(10) 0.4032(9) 0.106(3) Uani 1 1 d . . . . .
O4 O 0.1305(11) 0.0251(10) 0.3873(9) 0.107(3) Uani 1 1 d . . . . .
C4 C 0.5864(7) 0.1656(9) 0.4814(11) 0.084(4) Uani 1 1 d . . . . .
N4 N 0.5174(11) 0.3955(10) 0.8653(9) 0.072(3) Uani 1 1 d . . . . .
C5 C 0.5383(7) 0.2511(9) 0.5434(12) 0.081(4) Uani 1 1 d . . . . .
O5 O 0.2505(10) 0.0738(11) 0.2653(9) 0.114(4) Uani 1 1 d . . . . .
C6 C 0.4761(8) 0.3179(10) 0.5015(12) 0.080(4) Uani 1 1 d . . . . .
O6 O 0.0629(10) 0.0994(10) 0.2525(9) 0.104(3) Uani 1 1 d . . . . .
C7 C 0.4644(9) 0.2946(12) 0.3933(12) 0.089(5) Uani 1 1 d . . . . .
H7 H 0.422977 0.337902 0.362235 0.107 Uiso 1 1 calc R U . . .
C8 C 0.5112(8) 0.2097(11) 0.3283(11) 0.083(4) Uani 1 1 d . . . . .
H8 H 0.500782 0.196790 0.254086 0.099 Uiso 1 1 calc R U . . .
C9 C 0.5701(8) 0.1458(10) 0.3663(11) 0.086(4) Uani 1 1 d . . . . .
C10 C 0.3544(13) 0.4505(13) 0.5486(12) 0.079(4) Uani 1 1 d . . . . .
H10 H 0.336085 0.436370 0.474706 0.095 Uiso 1 1 calc R U . . .
C11 C 0.3016(14) 0.5297(15) 0.6167(12) 0.082(4) Uani 1 1 d . . . . .
C12 C 0.2211(15) 0.5811(15) 0.5718(13) 0.093(5) Uani 1 1 d . . . . .
C13 C 0.1878(18) 0.5518(16) 0.4602(15) 0.110(6) Uani 1 1 d . . . . .
H13 H 0.215911 0.492662 0.412620 0.131 Uiso 1 1 calc R U . . .
C14 C 0.1154(18) 0.6091(19) 0.4218(15) 0.119(7) Uani 1 1 d . . . . .
H14 H 0.098074 0.591504 0.347360 0.143 Uiso 1 1 calc R U . . .
C15 C 0.0669(19) 0.6914(19) 0.4878(18) 0.121(7) Uani 1 1 d . . . . .
H15 H 0.015557 0.727931 0.458610 0.145 Uiso 1 1 calc R U . . .
C16 C 0.094(2) 0.721(2) 0.5975(19) 0.132(7) Uani 1 1 d . . . . .
H16 H 0.063986 0.779000 0.644279 0.158 Uiso 1 1 calc R U . . .
C17 C 0.1663(14) 0.6605(18) 0.6359(13) 0.097(5) Uani 1 1 d . . . . .
C18 C 0.1989(15) 0.6940(15) 0.7455(15) 0.095(5) Uani 1 1 d . . . . .
H18 H 0.166005 0.751824 0.789424 0.114 Uiso 1 1 calc R U . . .
C19 C 0.2742(14) 0.6492(13) 0.7922(12) 0.081(4) Uani 1 1 d . . . . .
H19 H 0.293706 0.676038 0.866978 0.098 Uiso 1 1 calc R U . . .
C20 C 0.3250(13) 0.5610(13) 0.7292(12) 0.079(4) Uani 1 1 d . . . . .
C21 C 0.2484(15) 0.2247(15) 0.6505(13) 0.088(4) Uani 1 1 d . . . . .
H21 H 0.249849 0.240763 0.584774 0.106 Uiso 1 1 calc R U . . .
C22 C 0.1537(16) 0.1442(14) 0.6630(12) 0.092(5) Uani 1 1 d . . . . .
H22 H 0.092104 0.106836 0.606453 0.111 Uiso 1 1 calc R U . . .
C23 C 0.1484(13) 0.1178(14) 0.7578(13) 0.087(4) Uani 1 1 d . . . . .
H23 H 0.082451 0.065501 0.768614 0.104 Uiso 1 1 calc R U . . .
C24 C 0.2440(14) 0.1712(13) 0.8364(12) 0.079(4) Uani 1 1 d . . . . .
C25 C 0.2565(13) 0.1500(13) 0.9375(12) 0.076(4) Uani 1 1 d . . . . .
C26 C 0.3513(15) 0.2098(14) 1.0114(14) 0.092(5) Uani 1 1 d . . . . .
H26 H 0.358001 0.193150 1.076685 0.111 Uiso 1 1 calc R U . . .
C27 C 0.4368(15) 0.2932(14) 0.9934(14) 0.087(5) Uani 1 1 d . . . . .
H27 H 0.499739 0.336464 1.047307 0.104 Uiso 1 1 calc R U . . .
C28 C 0.4316(14) 0.3142(14) 0.8972(11) 0.080(4) Uani 1 1 d . . . . .
C29 C 0.3358(13) 0.2550(12) 0.8179(11) 0.076(4) Uani 1 1 d . . . . .
C30 C 0.6162(15) 0.4489(14) 0.9220(14) 0.086(4) Uani 1 1 d . . . . .
H30 H 0.627668 0.434173 0.987830 0.103 Uiso 1 1 calc R U . . .
C31 C 0.7080(14) 0.5249(14) 0.9001(12) 0.080(4) Uani 1 1 d . . . . .
C32 C 0.8166(15) 0.5770(15) 0.9756(12) 0.088(5) Uani 1 1 d . . . . .
C33 C 0.8310(17) 0.5493(16) 1.0719(14) 0.098(5) Uani 1 1 d . . . . .
H33 H 0.771460 0.495621 1.089242 0.117 Uiso 1 1 calc R U . . .
C34 C 0.9310(15) 0.6010(16) 1.1375(13) 0.092(5) Uani 1 1 d . . . . .
H34 H 0.943559 0.578050 1.198893 0.111 Uiso 1 1 calc R U . . .
C35 C 1.0139(18) 0.6839(18) 1.1201(16) 0.110(6) Uani 1 1 d . . . . .
H35 H 1.080182 0.723011 1.171522 0.132 Uiso 1 1 calc R U . . .
C36 C 1.0023(17) 0.7122(17) 1.0270(15) 0.109(6) Uani 1 1 d . . . . .
H36 H 1.062023 0.768989 1.013646 0.131 Uiso 1 1 calc R U . . .
C37 C 0.9054(14) 0.6587(16) 0.9544(12) 0.092(5) Uani 1 1 d . . . . .
C38 C 0.8883(17) 0.6900(16) 0.8563(13) 0.097(5) Uani 1 1 d . . . . .
H38 H 0.947457 0.746736 0.842183 0.116 Uiso 1 1 calc R U . . .
C39 C 0.7911(14) 0.6403(14) 0.7864(12) 0.081(4) Uani 1 1 d . . . . .
H39 H 0.783172 0.663637 0.724620 0.098 Uiso 1 1 calc R U . . .
C40 C 0.7002(15) 0.5542(14) 0.8022(12) 0.081(4) Uani 1 1 d . . . . .
O7 O 0.7104(11) 0.1953(15) 0.9293(10) 0.080(4) Uani 0.666(16) 1 d D U P A 1
H7A H 0.719846 0.212315 0.873115 0.121 Uiso 0.666(16) 1 calc R U P A 1
C41 C 0.656(2) 0.0754(17) 0.904(3) 0.107(6) Uani 0.666(16) 1 d D U P A 1
H41A H 0.653233 0.037135 0.828591 0.160 Uiso 0.666(16) 1 calc R U P A 1
H41B H 0.575802 0.067277 0.922872 0.160 Uiso 0.666(16) 1 calc R U P A 1
H41C H 0.699622 0.038926 0.944855 0.160 Uiso 0.666(16) 1 calc R U P A 1
C41A C 0.639(3) 0.103(4) 0.958(3) 0.074(7) Uani 0.334(16) 1 d D U P A 2
H41D H 0.629719 0.068229 0.880646 0.110 Uiso 0.334(16) 1 calc R U P A 2
H41E H 0.714599 0.099041 0.988553 0.110 Uiso 0.334(16) 1 calc R U P A 2
H41F H 0.633372 0.184451 0.974920 0.110 Uiso 0.334(16) 1 calc R U P A 2
O7A O 0.548(2) 0.040(2) 1.000(2) 0.079(7) Uani 0.334(16) 1 d D U P A 2
H7AA H 0.539332 0.084128 1.058492 0.118 Uiso 0.334(16) 1 d R U 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 1.893(11) . ?
Fe1 N1 1.954(10) . ?
Fe1 O2 1.867(11) . ?
Fe1 N2 1.936(11) . ?
Fe1 N3 1.974(14) . ?
Fe1 N4 1.954(11) . ?
C1 H1 0.9500 . ?
C1 N1 1.303(12) . ?
C1 C2 1.455(8) . ?
Br1 C9 1.883(14) . ?
Cl1 O3 1.458(12) . ?
Cl1 O4 1.412(11) . ?
Cl1 O5 1.454(12) . ?
Cl1 O6 1.472(11) . ?
O1 C20 1.315(16) . ?
N1 C5 1.418(18) . ?
O2 C40 1.317(17) . ?
Br2 C25 1.898(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(13) . ?
N2 C6 1.414(19) . ?
N2 C10 1.324(18) . ?
N3 C21 1.312(19) . ?
N3 C29 1.349(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.472(15) . ?
C4 C5 1.385(18) . ?
C4 C9 1.47(2) . ?
N4 C28 1.45(2) . ?
N4 C30 1.287(19) . ?
C5 C6 1.409(18) . ?
C6 C7 1.38(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.39(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.329(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.41(2) . ?
C11 C12 1.43(2) . ?
C11 C20 1.43(2) . ?
C12 C13 1.43(2) . ?
C12 C17 1.40(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.37(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.39(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.40(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.40(2) . ?
C17 C18 1.40(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.35(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.43(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.39(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.39(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.40(2) . ?
C24 C25 1.445(19) . ?
C24 C29 1.42(2) . ?
C25 C26 1.37(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.37(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.38(2) . ?
C28 C29 1.41(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.38(2) . ?
C31 C32 1.48(2) . ?
C31 C40 1.45(2) . ?
C32 C33 1.42(2) . ?
C32 C37 1.40(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.34(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.34(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.38(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.37(2) . ?
C37 C38 1.48(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.35(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.42(2) . ?
O7 H7A 0.8400 . ?
O7 C41 1.417(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C41A O7A 1.424(14) . ?
O7A H7AA 0.8401 . ?

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 N1 176.2(4) . . ?
O1 Fe1 N2 92.8(5) . . ?
O1 Fe1 N3 89.4(5) . . ?
O1 Fe1 N4 89.3(4) . . ?
N1 Fe1 N3 88.9(4) . . ?
N1 Fe1 N4 93.8(5) . . ?
O2 Fe1 O1 92.3(4) . . ?
O2 Fe1 N1 89.6(3) . . ?
O2 Fe1 N2 89.8(5) . . ?
O2 Fe1 N3 175.8(4) . . ?
O2 Fe1 N4 92.9(5) . . ?
N2 Fe1 N1 83.9(5) . . ?
N2 Fe1 N3 93.9(5) . . ?
N2 Fe1 N4 176.4(5) . . ?
N4 Fe1 N3 83.2(5) . . ?
N1 C1 H1 117.7 . . ?
N1 C1 C2 124.5(10) . . ?
C2 C1 H1 117.7 . . ?
O3 Cl1 O6 109.1(7) . . ?
O4 Cl1 O3 109.5(7) . . ?
O4 Cl1 O5 109.7(8) . . ?
O4 Cl1 O6 112.4(7) . . ?
O5 Cl1 O3 112.1(8) . . ?
O5 Cl1 O6 103.9(7) . . ?
C20 O1 Fe1 128.2(10) . . ?
C1 N1 Fe1 130.3(9) . . ?
C1 N1 C5 117.8(10) . . ?
C5 N1 Fe1 112.0(8) . . ?
C40 O2 Fe1 128.4(9) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 H2 119.9 . . ?
C6 N2 Fe1 114.0(9) . . ?
C10 N2 Fe1 126.0(11) . . ?
C10 N2 C6 119.9(12) . . ?
C21 N3 Fe1 128.0(10) . . ?
C21 N3 C29 118.7(14) . . ?
C29 N3 Fe1 113.2(10) . . ?
C2 C3 H3 122.6 . . ?
C2 C3 C4 114.8(7) . . ?
C4 C3 H3 122.6 . . ?
C3 C4 C9 121.0(12) . . ?
C5 C4 C3 122.2(12) . . ?
C5 C4 C9 116.9(12) . . ?
C28 N4 Fe1 112.8(10) . . ?
C30 N4 Fe1 124.7(11) . . ?
C30 N4 C28 122.2(12) . . ?
C4 C5 N1 120.6(12) . . ?
C4 C5 C6 123.2(14) . . ?
C6 C5 N1 116.2(12) . . ?
C5 C6 N2 113.5(13) . . ?
C7 C6 N2 129.6(13) . . ?
C7 C6 C5 116.7(14) . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.9(14) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.4(14) . . ?
C9 C8 H8 118.8 . . ?
C4 C9 Br1 119.1(10) . . ?
C8 C9 Br1 121.9(11) . . ?
C8 C9 C4 119.0(13) . . ?
N2 C10 H10 117.2 . . ?
N2 C10 C11 125.7(13) . . ?
C11 C10 H10 117.2 . . ?
C10 C11 C12 118.9(14) . . ?
C10 C11 C20 122.5(13) . . ?
C20 C11 C12 118.6(15) . . ?
C13 C12 C11 123.0(16) . . ?
C17 C12 C11 121.3(15) . . ?
C17 C12 C13 115.7(15) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(16) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.3(18) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(17) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 121.2 . . ?
C15 C16 C17 118(2) . . ?
C17 C16 H16 121.2 . . ?
C12 C17 C16 124.2(17) . . ?
C12 C17 C18 117.4(14) . . ?
C16 C17 C18 117.7(18) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 C17 123.9(16) . . ?
C19 C18 H18 118.1 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(15) . . ?
C20 C19 H19 120.0 . . ?
O1 C20 C11 124.5(14) . . ?
O1 C20 C19 117.0(13) . . ?
C11 C20 C19 118.5(13) . . ?
N3 C21 H21 118.6 . . ?
N3 C21 C22 122.9(14) . . ?
C22 C21 H21 118.6 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(15) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 121.3 . . ?
C22 C23 C24 117.3(15) . . ?
C24 C23 H23 121.3 . . ?
C23 C24 C25 125.1(15) . . ?
C23 C24 C29 118.4(13) . . ?
C29 C24 C25 116.5(14) . . ?
C24 C25 Br2 118.5(12) . . ?
C26 C25 Br2 120.4(12) . . ?
C26 C25 C24 121.0(15) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.5(16) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(17) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 N4 126.2(15) . . ?
C27 C28 C29 120.9(16) . . ?
C29 C28 N4 112.9(12) . . ?
N3 C29 C24 122.1(13) . . ?
N3 C29 C28 117.9(14) . . ?
C28 C29 C24 120.0(13) . . ?
N4 C30 H30 115.7 . . ?
N4 C30 C31 128.6(15) . . ?
C31 C30 H30 115.7 . . ?
C30 C31 C32 120.7(14) . . ?
C30 C31 C40 120.6(15) . . ?
C40 C31 C32 118.7(15) . . ?
C33 C32 C31 121.5(16) . . ?
C37 C32 C31 119.5(14) . . ?
C37 C32 C33 118.9(15) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.4(17) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 118.6 . . ?
C33 C34 C35 122.8(17) . . ?
C35 C34 H34 118.6 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(18) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(18) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C38 118.7(15) . . ?
C36 C37 C32 119.6(15) . . ?
C36 C37 C38 121.6(17) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.7(17) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 121.9(14) . . ?
C40 C39 H39 119.0 . . ?
O2 C40 C31 124.4(15) . . ?
O2 C40 C39 116.4(13) . . ?
C39 C40 C31 119.1(15) . . ?
C41 O7 H7A 109.5 . . ?
O7 C41 H41A 109.5 . . ?
O7 C41 H41B 109.5 . . ?
O7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
O7A C41A H41D 109.5 . . ?
O7A C41A H41E 109.5 . . ?
O7A C41A H41F 109.5 . . ?
C41A O7A H7AA 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C20 C11 -2(2) . . . . ?
Fe1 O1 C20 C19 -179.8(10) . . . . ?
Fe1 N1 C5 C4 180.0(3) . . . . ?
Fe1 N1 C5 C6 0.0(3) . . . . ?
Fe1 O2 C40 C31 -2(2) . . . . ?
Fe1 O2 C40 C39 -178.1(10) . . . . ?
Fe1 N2 C6 C5 7.0(9) . . . . ?
Fe1 N2 C6 C7 -178.2(3) . . . . ?
Fe1 N2 C10 C11 3(2) . . . . ?
Fe1 N3 C21 C22 -177.7(12) . . . . ?
Fe1 N3 C29 C24 179.7(11) . . . . ?
Fe1 N3 C29 C28 -1.2(17) . . . . ?
Fe1 N4 C28 C27 -179.0(12) . . . . ?
Fe1 N4 C28 C29 0.5(14) . . . . ?
Fe1 N4 C30 C31 5(2) . . . . ?
C1 N1 C5 C4 0.00(5) . . . . ?
C1 N1 C5 C6 180.00(4) . . . . ?
C1 C2 C3 C4 0.00(2) . . . . ?
O1 Fe1 O2 C40 94.3(12) . . . . ?
N1 Fe1 O2 C40 -89.0(12) . . . . ?
N1 C1 C2 C3 0.000(13) . . . . ?
N1 C5 C6 N2 -4.5(7) . . . . ?
N1 C5 C6 C7 180.00(4) . . . . ?
O2 Fe1 O1 C20 94.8(13) . . . . ?
Br2 C25 C26 C27 -178.6(12) . . . . ?
C2 C1 N1 Fe1 -180.0(3) . . . . ?
C2 C1 N1 C5 0.00(2) . . . . ?
C2 C3 C4 C5 0.00(5) . . . . ?
C2 C3 C4 C9 180.00(4) . . . . ?
N2 Fe1 O1 C20 4.9(13) . . . . ?
N2 Fe1 O2 C40 -172.9(12) . . . . ?
N2 C6 C7 C8 -174.6(8) . . . . ?
N2 C10 C11 C12 -177.9(15) . . . . ?
N2 C10 C11 C20 2(3) . . . . ?
N3 Fe1 O1 C20 -89.0(13) . . . . ?
N3 C21 C22 C23 0(3) . . . . ?
C3 C4 C5 N1 0.00(6) . . . . ?
C3 C4 C5 C6 180.00(5) . . . . ?
C3 C4 C9 Br1 -0.6(3) . . . . ?
C3 C4 C9 C8 180.00(5) . . . . ?
C4 C5 C6 N2 175.5(7) . . . . ?
C4 C5 C6 C7 0.00(8) . . . . ?
N4 Fe1 O1 C20 -172.3(13) . . . . ?
N4 Fe1 O2 C40 4.8(12) . . . . ?
N4 C28 C29 N3 0.5(19) . . . . ?
N4 C28 C29 C24 179.6(13) . . . . ?
N4 C30 C31 C32 -179.2(15) . . . . ?
N4 C30 C31 C40 0(3) . . . . ?
C5 C4 C9 Br1 179.4(3) . . . . ?
C5 C4 C9 C8 0.00(8) . . . . ?
C5 C6 C7 C8 0.00(9) . . . . ?
C6 N2 C10 C11 -178.8(14) . . . . ?
C6 C7 C8 C9 0.00(10) . . . . ?
C7 C8 C9 Br1 -179.4(3) . . . . ?
C7 C8 C9 C4 0.00(9) . . . . ?
C9 C4 C5 N1 180.00(4) . . . . ?
C9 C4 C5 C6 0.00(7) . . . . ?
C10 N2 C6 C5 -171.3(10) . . . . ?
C10 N2 C6 C7 3.5(16) . . . . ?
C10 C11 C12 C13 3(3) . . . . ?
C10 C11 C12 C17 -179.9(16) . . . . ?
C10 C11 C20 O1 -3(3) . . . . ?
C10 C11 C20 C19 175.2(15) . . . . ?
C11 C12 C13 C14 -176.2(19) . . . . ?
C11 C12 C17 C16 174.9(19) . . . . ?
C11 C12 C17 C18 4(3) . . . . ?
C12 C11 C20 O1 177.0(15) . . . . ?
C12 C11 C20 C19 -5(2) . . . . ?
C12 C13 C14 C15 -4(3) . . . . ?
C12 C17 C18 C19 -4(3) . . . . ?
C13 C12 C17 C16 -7(3) . . . . ?
C13 C12 C17 C18 -178.2(17) . . . . ?
C13 C14 C15 C16 2(4) . . . . ?
C14 C15 C16 C17 -2(4) . . . . ?
C15 C16 C17 C12 6(3) . . . . ?
C15 C16 C17 C18 176(2) . . . . ?
C16 C17 C18 C19 -175.4(19) . . . . ?
C17 C12 C13 C14 6(3) . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C18 C19 C20 O1 -176.5(14) . . . . ?
C18 C19 C20 C11 5(2) . . . . ?
C20 C11 C12 C13 -177.2(17) . . . . ?
C20 C11 C12 C17 0(3) . . . . ?
C21 N3 C29 C24 0(2) . . . . ?
C21 N3 C29 C28 179.3(13) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 C25 -176.8(14) . . . . ?
C22 C23 C24 C29 5(2) . . . . ?
C23 C24 C25 Br2 2(2) . . . . ?
C23 C24 C25 C26 -177.5(14) . . . . ?
C23 C24 C29 N3 -3(2) . . . . ?
C23 C24 C29 C28 177.5(14) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C24 C29 N3 177.8(13) . . . . ?
C25 C24 C29 C28 -1(2) . . . . ?
C25 C26 C27 C28 -3(2) . . . . ?
C26 C27 C28 N4 -177.3(14) . . . . ?
C26 C27 C28 C29 3(2) . . . . ?
C27 C28 C29 N3 180.0(13) . . . . ?
C27 C28 C29 C24 -1(2) . . . . ?
C28 N4 C30 C31 177.2(14) . . . . ?
C29 N3 C21 C22 2(2) . . . . ?
C29 C24 C25 Br2 -179.1(10) . . . . ?
C29 C24 C25 C26 1(2) . . . . ?
C30 N4 C28 C27 8(2) . . . . ?
C30 N4 C28 C29 -172.8(13) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C30 C31 C32 C37 -176.3(16) . . . . ?
C30 C31 C40 O2 -2(2) . . . . ?
C30 C31 C40 C39 174.3(14) . . . . ?
C31 C32 C33 C34 -179.0(15) . . . . ?
C31 C32 C37 C36 175.9(16) . . . . ?
C31 C32 C37 C38 0(2) . . . . ?
C32 C31 C40 O2 177.5(13) . . . . ?
C32 C31 C40 C39 -6(2) . . . . ?
C32 C33 C34 C35 5(3) . . . . ?
C32 C37 C38 C39 -1(2) . . . . ?
C33 C32 C37 C36 -2(3) . . . . ?
C33 C32 C37 C38 -177.9(15) . . . . ?
C33 C34 C35 C36 -5(3) . . . . ?
C34 C35 C36 C37 2(3) . . . . ?
C35 C36 C37 C32 1(3) . . . . ?
C35 C36 C37 C38 177.6(18) . . . . ?
C36 C37 C38 C39 -177.7(18) . . . . ?
C37 C32 C33 C34 -2(3) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C38 C39 C40 O2 -178.8(14) . . . . ?
C38 C39 C40 C31 5(2) . . . . ?
C40 C31 C32 C33 -178.3(15) . . . . ?
C40 C31 C32 C37 4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.607(4)
2 0.393(4)

# start Validation Reply Form
_vrf_PLAT341_ClO4@90K            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02274 Ang.
RESPONSE: This level B Alert is due to poor crystal quality and low resolution.
;
_vrf_PLAT420_ClO4@90K            
;
PROBLEM: D-H Bond Without Acceptor  O7       --H7A      .     Please Check
RESPONSE: This level B Alert is due to disordered solvent and no suitable 
acceptor has been found.
;
####################################################################### 
# 
# 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_otf@300k
_database_code_depnum_ccdc_archive 'CCDC 2367595'
loop_
_audit_author_name
_audit_author_address
'Xinli Liu'
;Nanjing University
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_audit_creation_date             2024-07-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H24 Br2 Fe N4 O2, C F3 O3 S, H2 O1, 2(C H4 O)'
_chemical_formula_sum            'C43 H34 Br2 F3 Fe N4 O8 S'
_chemical_formula_weight         1039.47
_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 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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                   11.794(8)
_cell_length_b                   13.661(8)
_cell_length_c                   13.806(7)
_cell_angle_alpha                72.55(3)
_cell_angle_beta                 73.62(3)
_cell_angle_gamma                85.64(3)
_cell_volume                     2036(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4536
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      57.04
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    4.302
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5315
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.7075.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26069
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.946
_diffrn_reflns_theta_min         3.398
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6092
_reflns_number_total             8282
_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 V8.40B (?, 2016)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0029(4)
_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   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         8282
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+2.6108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1730
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O8-C43
 1.43 with sigma of 0.01
 F1-S1
 2.5 with sigma of 0.01
 S1-C41A \\sim S1-C41
 with sigma of 0.02
 O8-C43 \\sim O8A-C43A
 with sigma of 0.02
 C43-O8 \\sim O8A-C43A
 with sigma of 0.01
 C42-O7A \\sim C42A-O7B
 with sigma of 0.02
 O7A-C42 \\sim C42A-O7B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O6 \\sim O6A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim C41 \\sim C41A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C42 \\sim O7A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C43 \\sim O8 \\sim O8A \\sim C43A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O7A \\sim C42A \\sim O7B \\sim C42: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O6A) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Same fragment restrains
{F1A, F2A, F3A, C41A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{F1, F2, F3, C41}
5. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(C41A)=Sof(O6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C41)=Sof(O6)=Sof(H6A)=Sof(H6B)=FVAR(1)
 Sof(O8A)=Sof(H8A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(2)
 Sof(O8)=Sof(H8)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(2)
 Sof(O7B)=Sof(H7B)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(3)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(O7A)=Sof(H7A)=FVAR(3)
6.a Riding coordinates:
 O6(H6A,H6B), O6A(H6AA,H6AB)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C27(H27), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39)
6.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C43A(H43D,H43E,H43F), C42A(H42D,
 H42E,H42F)
6.d Idealised tetrahedral OH refined as rotating group:
 O8(H8), O7A(H7A), O8A(H8A), O7B(H7B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.50726(5) 0.40835(5) 0.28372(5) 0.0794(2) Uani 1 1 d . . . . .
Br2 Br 0.38430(6) 0.84055(5) 0.89407(6) 0.0828(2) Uani 1 1 d . . . . .
Fe1 Fe 0.07834(5) 0.53055(5) 0.71453(5) 0.04346(19) Uani 1 1 d . . . . .
O1 O -0.0651(3) 0.6039(3) 0.7406(2) 0.0556(8) Uani 1 1 d . . . . .
O2 O 0.0031(3) 0.3988(2) 0.7641(2) 0.0544(7) Uani 1 1 d . . . . .
N1 N 0.2382(3) 0.4662(3) 0.6410(3) 0.0463(8) Uani 1 1 d . . . . .
N2 N 0.0814(3) 0.5754(2) 0.5552(3) 0.0406(7) Uani 1 1 d . . . . .
N3 N 0.1775(3) 0.6611(3) 0.6994(3) 0.0490(8) Uani 1 1 d . . . . .
N4 N 0.1141(3) 0.4955(3) 0.8621(3) 0.0432(7) Uani 1 1 d . . . . .
C1 C 0.3124(4) 0.4107(4) 0.6913(4) 0.0550(11) Uani 1 1 d . . . . .
H1 H 0.297870 0.400740 0.763384 0.066 Uiso 1 1 calc R U . . .
C2 C 0.4118(4) 0.3668(4) 0.6386(4) 0.0623(12) Uani 1 1 d . . . . .
H2 H 0.462258 0.327543 0.675878 0.075 Uiso 1 1 calc R U . . .
C3 C 0.4359(4) 0.3807(4) 0.5329(4) 0.0585(12) Uani 1 1 d . . . . .
H3 H 0.502648 0.351349 0.498140 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3599(3) 0.4395(3) 0.4767(4) 0.0484(10) Uani 1 1 d . . . . .
C5 C 0.3741(4) 0.4607(4) 0.3675(4) 0.0546(11) Uani 1 1 d . . . . .
C6 C 0.2959(4) 0.5163(4) 0.3197(4) 0.0568(11) Uani 1 1 d . . . . .
H6 H 0.307708 0.528548 0.247574 0.068 Uiso 1 1 calc R U . . .
C7 C 0.1959(4) 0.5561(4) 0.3793(4) 0.0522(10) Uani 1 1 d . . . . .
H7 H 0.141559 0.594047 0.345905 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1773(3) 0.5399(3) 0.4850(3) 0.0426(9) Uani 1 1 d . . . . .
C9 C 0.2601(3) 0.4811(3) 0.5356(3) 0.0420(9) Uani 1 1 d . . . . .
C10 C 0.0064(4) 0.6382(3) 0.5146(3) 0.0451(9) Uani 1 1 d . . . . .
H10 H 0.020084 0.654981 0.441802 0.054 Uiso 1 1 calc R U . . .
C11 C -0.0935(3) 0.6835(3) 0.5694(3) 0.0429(9) Uani 1 1 d . . . . .
C12 C -0.1680(4) 0.7488(3) 0.5100(4) 0.0505(10) Uani 1 1 d . . . . .
C13 C -0.1487(4) 0.7679(4) 0.4004(4) 0.0602(12) Uani 1 1 d . . . . .
H13 H -0.082894 0.739648 0.363056 0.072 Uiso 1 1 calc R U . . .
C14 C -0.2240(5) 0.8267(4) 0.3474(5) 0.0722(15) Uani 1 1 d . . . . .
H14 H -0.210543 0.837146 0.275377 0.087 Uiso 1 1 calc R U . . .
C15 C -0.3217(5) 0.8709(4) 0.4037(6) 0.0829(18) Uani 1 1 d . . . . .
H15 H -0.372568 0.911927 0.368120 0.100 Uiso 1 1 calc R U . . .
C16 C -0.3431(5) 0.8551(4) 0.5080(6) 0.0755(16) Uani 1 1 d . . . . .
H16 H -0.408813 0.885006 0.543544 0.091 Uiso 1 1 calc R U . . .
C17 C -0.2671(4) 0.7935(4) 0.5652(4) 0.0579(12) Uani 1 1 d . . . . .
C18 C -0.2920(4) 0.7744(4) 0.6755(5) 0.0659(14) Uani 1 1 d . . . . .
H18 H -0.356741 0.805769 0.710385 0.079 Uiso 1 1 calc R U . . .
C19 C -0.2242(4) 0.7120(4) 0.7314(4) 0.0604(12) Uani 1 1 d . . . . .
H19 H -0.243607 0.699838 0.804120 0.072 Uiso 1 1 calc R U . . .
C20 C -0.1236(4) 0.6647(3) 0.6804(4) 0.0499(10) Uani 1 1 d . . . . .
C21 C 0.2069(5) 0.7403(4) 0.6160(4) 0.0621(12) Uani 1 1 d . . . . .
H21 H 0.186401 0.740150 0.555745 0.075 Uiso 1 1 calc R U . . .
C22 C 0.2678(5) 0.8251(4) 0.6131(5) 0.0756(16) Uani 1 1 d . . . . .
H22 H 0.287398 0.880110 0.552033 0.091 Uiso 1 1 calc R U . . .
C23 C 0.2977(5) 0.8265(4) 0.6997(4) 0.0669(13) Uani 1 1 d . . . . .
H23 H 0.337127 0.883280 0.699108 0.080 Uiso 1 1 calc R U . . .
C24 C 0.2698(4) 0.7426(3) 0.7911(4) 0.0533(11) Uani 1 1 d . . . . .
C25 C 0.2992(4) 0.7337(4) 0.8859(4) 0.0557(11) Uani 1 1 d . . . . .
C26 C 0.2676(4) 0.6500(4) 0.9708(4) 0.0558(11) Uani 1 1 d . . . . .
H26 H 0.287476 0.646546 1.032316 0.067 Uiso 1 1 calc R U . . .
C27 C 0.2058(4) 0.5689(4) 0.9669(4) 0.0512(10) Uani 1 1 d . . . . .
H27 H 0.184764 0.512163 1.026045 0.061 Uiso 1 1 calc R U . . .
C28 C 0.1753(3) 0.5714(3) 0.8773(3) 0.0428(9) Uani 1 1 d . . . . .
C29 C 0.2083(3) 0.6600(3) 0.7885(3) 0.0466(9) Uani 1 1 d . . . . .
C30 C 0.0902(3) 0.4077(3) 0.9344(3) 0.0438(9) Uani 1 1 d . . . . .
H30 H 0.114363 0.400864 0.994656 0.053 Uiso 1 1 calc R U . . .
C31 C 0.0327(4) 0.3217(3) 0.9336(3) 0.0457(9) Uani 1 1 d . . . . .
C32 C 0.0122(4) 0.2318(3) 1.0261(4) 0.0494(10) Uani 1 1 d . . . . .
C33 C 0.0469(5) 0.2251(4) 1.1170(4) 0.0583(11) Uani 1 1 d . . . . .
H33 H 0.085447 0.280692 1.119763 0.070 Uiso 1 1 calc R U . . .
C34 C 0.0255(5) 0.1392(4) 1.2017(4) 0.0713(14) Uani 1 1 d . . . . .
H34 H 0.049950 0.137004 1.260694 0.086 Uiso 1 1 calc R U . . .
C35 C -0.0326(5) 0.0547(4) 1.2003(4) 0.0698(14) Uani 1 1 d . . . . .
H35 H -0.046470 -0.003960 1.257821 0.084 Uiso 1 1 calc R U . . .
C36 C -0.0681(5) 0.0592(4) 1.1152(4) 0.0647(13) Uani 1 1 d . . . . .
H36 H -0.107631 0.003005 1.114707 0.078 Uiso 1 1 calc R U . . .
C37 C -0.0473(4) 0.1466(3) 1.0262(4) 0.0516(10) Uani 1 1 d . . . . .
C38 C -0.0866(4) 0.1507(4) 0.9376(4) 0.0574(11) Uani 1 1 d . . . . .
H38 H -0.126172 0.094078 0.938225 0.069 Uiso 1 1 calc R U . . .
C39 C -0.0690(4) 0.2335(4) 0.8524(4) 0.0537(11) Uani 1 1 d . . . . .
H39 H -0.096320 0.232876 0.795585 0.064 Uiso 1 1 calc R U . . .
C40 C -0.0096(3) 0.3213(3) 0.8479(3) 0.0466(9) Uani 1 1 d . . . . .
S1 S 0.30392(14) 0.81599(12) 0.30291(13) 0.0797(4) Uani 1 1 d D . . . .
F1 F 0.4455(13) 0.9636(11) 0.2332(14) 0.176(6) Uani 0.456(10) 1 d D U P A 1
F2 F 0.2740(18) 1.0100(14) 0.2799(19) 0.190(6) Uani 0.456(10) 1 d D U P A 1
F3 F 0.2590(19) 0.9676(12) 0.1681(17) 0.175(6) Uani 0.456(10) 1 d D U P A 1
C41 C 0.337(3) 0.9385(12) 0.2420(19) 0.169(5) Uani 0.456(10) 1 d D U P A 1
F1A F 0.3024(14) 0.9825(8) 0.3485(9) 0.163(4) Uani 0.544(10) 1 d D U P A 2
F2A F 0.278(2) 1.0059(13) 0.2006(16) 0.196(6) Uani 0.544(10) 1 d D U P A 2
F3A F 0.4288(13) 0.9779(10) 0.1659(11) 0.176(5) Uani 0.544(10) 1 d D U P A 2
C41A C 0.332(2) 0.9431(11) 0.268(2) 0.166(5) Uani 0.544(10) 1 d D U P A 2
O3 O 0.3700(5) 0.7867(6) 0.3761(5) 0.149(3) Uani 1 1 d . . . . .
O4 O 0.3488(6) 0.7801(5) 0.2127(4) 0.137(2) Uani 1 1 d . . . . .
O5 O 0.1806(4) 0.8074(4) 0.3498(4) 0.1088(16) Uani 1 1 d . . . . .
O6 O -0.033(3) 0.986(3) 0.501(4) 0.233(9) Uani 0.456(10) 1 d . U P A 1
H6A H -0.005221 0.985849 0.437399 0.350 Uiso 0.456(10) 1 d R U P A 1
H6B H -0.098411 1.016038 0.503689 0.350 Uiso 0.456(10) 1 d R U P A 1
O6A O 0.035(3) 0.9186(17) 0.5080(19) 0.244(8) Uani 0.544(10) 1 d . U P A 1
H6AA H 0.110269 0.917379 0.487054 0.365 Uiso 0.544(10) 1 d R U P A 1
H6AB H 0.008729 0.958649 0.459244 0.365 Uiso 0.544(10) 1 d R U P A 1
O8 O 0.3724(9) 0.3272(9) 0.9587(7) 0.089(3) Uani 0.622(13) 1 d D U P B 1
H8 H 0.320878 0.293191 1.008441 0.133 Uiso 0.622(13) 1 calc R U P B 1
C42 C 0.3968(16) 0.182(2) 0.948(2) 0.130(6) Uani 0.58(3) 1 d D U P C 1
H42A H 0.454733 0.228244 0.893026 0.195 Uiso 0.58(3) 1 calc R U P C 1
H42B H 0.432729 0.117224 0.971522 0.195 Uiso 0.58(3) 1 calc R U P C 1
H42C H 0.366207 0.210491 1.005475 0.195 Uiso 0.58(3) 1 calc R U P C 1
C43 C 0.4295(11) 0.3908(10) 0.9939(12) 0.129(5) Uani 0.622(13) 1 d D U P B 1
H43A H 0.510427 0.400887 0.952635 0.194 Uiso 0.622(13) 1 calc R U P B 1
H43B H 0.426400 0.359137 1.066802 0.194 Uiso 0.622(13) 1 calc R U P B 1
H43C H 0.390598 0.455930 0.986436 0.194 Uiso 0.622(13) 1 calc R U P B 1
O7A O 0.3028(11) 0.1679(15) 0.9069(15) 0.105(4) Uani 0.58(3) 1 d D U P C 1
H7A H 0.282621 0.107325 0.929073 0.157 Uiso 0.58(3) 1 calc R U P C 1
O8A O 0.3248(10) 0.3613(11) 0.9933(12) 0.084(4) Uani 0.378(13) 1 d D U P B 2
H8A H 0.266448 0.343941 0.981158 0.127 Uiso 0.378(13) 1 calc R U P B 2
C43A C 0.425(2) 0.324(2) 0.936(2) 0.108(7) Uani 0.378(13) 1 d D U P B 2
H43D H 0.440551 0.361643 0.862747 0.162 Uiso 0.378(13) 1 calc R U P B 2
H43E H 0.413806 0.252622 0.944712 0.162 Uiso 0.378(13) 1 calc R U P B 2
H43F H 0.491418 0.331375 0.961038 0.162 Uiso 0.378(13) 1 calc R U P B 2
O7B O 0.321(3) 0.128(2) 0.918(2) 0.115(5) Uani 0.42(3) 1 d D U P C 2
H7B H 0.329408 0.086503 0.972743 0.173 Uiso 0.42(3) 1 calc R U P C 2
C42A C 0.397(2) 0.2138(18) 0.890(3) 0.112(6) Uani 0.42(3) 1 d D U P C 2
H42D H 0.410579 0.248654 0.816148 0.167 Uiso 0.42(3) 1 calc R U P C 2
H42E H 0.470936 0.191119 0.904964 0.167 Uiso 0.42(3) 1 calc R U P C 2
H42F H 0.360432 0.259932 0.930156 0.167 Uiso 0.42(3) 1 calc R U P C 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
Br1 C5 1.903(4) . ?
Br2 C25 1.881(4) . ?
Fe1 O1 1.900(3) . ?
Fe1 O2 1.912(3) . ?
Fe1 N1 2.136(4) . ?
Fe1 N2 2.090(4) . ?
Fe1 N3 2.132(4) . ?
Fe1 N4 2.105(4) . ?
O1 C20 1.296(5) . ?
O2 C40 1.295(5) . ?
N1 C1 1.323(6) . ?
N1 C9 1.358(5) . ?
N2 C8 1.427(5) . ?
N2 C10 1.306(5) . ?
N3 C21 1.305(6) . ?
N3 C29 1.373(6) . ?
N4 C28 1.403(5) . ?
N4 C30 1.300(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.362(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(7) . ?
C4 C5 1.409(7) . ?
C4 C9 1.417(5) . ?
C5 C6 1.341(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.410(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(6) . ?
C8 C9 1.419(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.419(5) . ?
C11 C12 1.445(6) . ?
C11 C20 1.418(6) . ?
C12 C13 1.409(7) . ?
C12 C17 1.410(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.403(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.342(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.422(7) . ?
C17 C18 1.412(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.345(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.417(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.394(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.345(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.403(7) . ?
C24 C25 1.415(7) . ?
C24 C29 1.401(6) . ?
C25 C26 1.354(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(6) . ?
C28 C29 1.425(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.404(6) . ?
C31 C32 1.459(6) . ?
C31 C40 1.409(6) . ?
C32 C33 1.402(7) . ?
C32 C37 1.404(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.365(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.339(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.411(7) . ?
C37 C38 1.410(7) . ?
C38 H38 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.344(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.413(6) . ?
S1 C41 1.652(15) . ?
S1 C41A 1.690(13) . ?
S1 O3 1.394(6) . ?
S1 O4 1.424(5) . ?
S1 O5 1.413(5) . ?
F1 C41 1.32(3) . ?
F2 C41 1.32(2) . ?
F3 C41 1.50(3) . ?
F1A C41A 1.33(3) . ?
F2A C41A 1.34(2) . ?
F3A C41A 1.51(3) . ?
O6 H6A 1.23(8) 2_576 ?
O6 H6A 0.8499 . ?
O6 H6B 0.8502 . ?
O6 O6A 1.28(4) 2_576 ?
O6 H6AB 0.8076 . ?
O6 H6AB 1.15(4) 2_576 ?
O6A H6A 1.2965 . ?
O6A H6AA 0.8500 . ?
O6A H6AB 0.8499 . ?
O8 H8 0.8200 . ?
O8 C43 1.405(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 O7A 1.425(15) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
O7A H7A 0.8200 . ?
O8A H8A 0.8200 . ?
O8A C43A 1.383(11) . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
O7B H7B 0.8200 . ?
O7B C42A 1.422(16) . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?

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 94.67(15) . . ?
O1 Fe1 N1 164.10(14) . . ?
O1 Fe1 N2 87.91(13) . . ?
O1 Fe1 N3 90.83(15) . . ?
O1 Fe1 N4 100.60(14) . . ?
O2 Fe1 N1 89.98(14) . . ?
O2 Fe1 N2 101.78(13) . . ?
O2 Fe1 N3 163.72(14) . . ?
O2 Fe1 N4 86.73(13) . . ?
N2 Fe1 N1 76.25(13) . . ?
N2 Fe1 N3 93.71(14) . . ?
N2 Fe1 N4 167.52(13) . . ?
N3 Fe1 N1 88.85(14) . . ?
N4 Fe1 N1 94.83(14) . . ?
N4 Fe1 N3 77.19(14) . . ?
C20 O1 Fe1 133.9(3) . . ?
C40 O2 Fe1 135.4(3) . . ?
C1 N1 Fe1 124.8(3) . . ?
C1 N1 C9 119.2(4) . . ?
C9 N1 Fe1 116.0(3) . . ?
C8 N2 Fe1 117.1(3) . . ?
C10 N2 Fe1 124.9(3) . . ?
C10 N2 C8 117.9(3) . . ?
C21 N3 Fe1 126.0(3) . . ?
C21 N3 C29 119.1(4) . . ?
C29 N3 Fe1 114.9(3) . . ?
C28 N4 Fe1 115.7(3) . . ?
C30 N4 Fe1 124.3(3) . . ?
C30 N4 C28 119.8(4) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(5) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 125.9(4) . . ?
C3 C4 C9 116.5(4) . . ?
C5 C4 C9 117.5(4) . . ?
C4 C5 Br1 119.6(4) . . ?
C6 C5 Br1 118.1(4) . . ?
C6 C5 C4 122.3(4) . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(4) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 N2 127.6(4) . . ?
C7 C8 C9 119.1(4) . . ?
C9 C8 N2 113.3(4) . . ?
N1 C9 C4 122.5(4) . . ?
N1 C9 C8 117.4(3) . . ?
C4 C9 C8 120.1(4) . . ?
N2 C10 H10 116.4 . . ?
N2 C10 C11 127.1(4) . . ?
C11 C10 H10 116.4 . . ?
C10 C11 C12 118.6(4) . . ?
C20 C11 C10 122.0(4) . . ?
C20 C11 C12 119.4(4) . . ?
C13 C12 C11 123.5(4) . . ?
C13 C12 C17 118.3(4) . . ?
C17 C12 C11 118.1(4) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 121.9(5) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.9(6) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(5) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(5) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 118.6(5) . . ?
C12 C17 C18 120.4(4) . . ?
C18 C17 C16 121.0(5) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
O1 C20 C11 123.8(4) . . ?
O1 C20 C19 116.4(4) . . ?
C19 C20 C11 119.8(4) . . ?
N3 C21 H21 118.5 . . ?
N3 C21 C22 122.9(5) . . ?
C22 C21 H21 118.5 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(5) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 125.5(4) . . ?
C29 C24 C23 117.6(5) . . ?
C29 C24 C25 116.9(4) . . ?
C24 C25 Br2 119.2(4) . . ?
C26 C25 Br2 119.2(4) . . ?
C26 C25 C24 121.6(4) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(4) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
N4 C28 C29 115.0(4) . . ?
C27 C28 N4 127.2(4) . . ?
C27 C28 C29 117.8(4) . . ?
N3 C29 C24 121.0(4) . . ?
N3 C29 C28 117.1(4) . . ?
C24 C29 C28 121.9(4) . . ?
N4 C30 H30 115.7 . . ?
N4 C30 C31 128.6(4) . . ?
C31 C30 H30 115.7 . . ?
C30 C31 C32 118.9(4) . . ?
C30 C31 C40 121.9(4) . . ?
C40 C31 C32 119.1(4) . . ?
C33 C32 C31 124.0(4) . . ?
C33 C32 C37 117.1(4) . . ?
C37 C32 C31 118.9(4) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(5) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.5(5) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.1(5) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.9(5) . . ?
C37 C36 H36 119.1 . . ?
C32 C37 C36 119.6(4) . . ?
C32 C37 C38 119.2(4) . . ?
C38 C37 C36 121.3(4) . . ?
C37 C38 H38 118.8 . . ?
H38 C38 C37 118.8 . . ?
H38 C38 H38 0.0 . . ?
H38 C38 C39 118.8 . . ?
C39 C38 C37 122.4(4) . . ?
C39 C38 H38 118.8 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(4) . . ?
C40 C39 H39 119.6 . . ?
O2 C40 C31 122.8(4) . . ?
O2 C40 C39 117.7(4) . . ?
C31 C40 C39 119.5(4) . . ?
O3 S1 C41 105.1(10) . . ?
O3 S1 C41A 96.3(9) . . ?
O3 S1 O4 114.3(4) . . ?
O3 S1 O5 113.3(4) . . ?
O4 S1 C41 96.8(10) . . ?
O4 S1 C41A 109.0(10) . . ?
O5 S1 C41 108.0(10) . . ?
O5 S1 C41A 104.2(9) . . ?
O5 S1 O4 117.0(4) . . ?
F1 C41 S1 113.8(16) . . ?
F1 C41 F2 102.2(18) . . ?
F1 C41 F3 133.2(17) . . ?
F2 C41 S1 120.0(18) . . ?
F2 C41 F3 81.9(19) . . ?
F3 C41 S1 103.0(15) . . ?
F1A C41A S1 113.7(16) . . ?
F1A C41A F2A 101.9(18) . . ?
F1A C41A F3A 128.6(14) . . ?
F2A C41A S1 117.8(17) . . ?
F2A C41A F3A 75.7(17) . . ?
F3A C41A S1 112.1(15) . . ?
H6A O6 H6A 134.4 . 2_576 ?
H6A O6 H6B 104.5 . . ?
H6A O6 H6AB 127.1 . 2_576 ?
H6A O6 H6AB 31.8 . . ?
H6A O6 H6AB 21.8 2_576 2_576 ?
H6B O6 H6A 103.2 . 2_576 ?
H6B O6 H6AB 131.7 . . ?
H6B O6 H6AB 87.7 . 2_576 ?
O6A O6 H6A 101.1 2_576 . ?
O6A O6 H6A 62(3) 2_576 2_576 ?
O6A O6 H6B 61.8 2_576 . ?
O6A O6 H6AB 125.5 2_576 . ?
O6A O6 H6AB 40.6(13) 2_576 2_576 ?
H6AB O6 H6A 122.7 . 2_576 ?
H6AB O6 H6AB 130.5 . 2_576 ?
H6A O6A H6B 84.1 . 2_576 ?
H6A O6A H6AA 109.8 . . ?
H6A O6A H6AB 4.9 . . ?
H6AA O6A H6B 54.2 . 2_576 ?
H6AA O6A H6AB 109.5 . . ?
H6AB O6A H6B 87.7 . 2_576 ?
C43 O8 H8 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7A C42 H42A 109.5 . . ?
O7A C42 H42B 109.5 . . ?
O7A C42 H42C 109.5 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 O7A H7A 109.5 . . ?
C43A O8A H8A 109.5 . . ?
O8A C43A H43D 109.5 . . ?
O8A C43A H43E 109.5 . . ?
O8A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C42A O7B H7B 109.5 . . ?
O7B C42A H42D 109.5 . . ?
O7B C42A H42E 109.5 . . ?
O7B C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 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
Br1 C5 C6 C7 179.8(3) . . . . ?
Br2 C25 C26 C27 -179.2(3) . . . . ?
Fe1 O1 C20 C11 6.8(7) . . . . ?
Fe1 O1 C20 C19 -174.6(3) . . . . ?
Fe1 O2 C40 C31 3.1(7) . . . . ?
Fe1 O2 C40 C39 -177.2(3) . . . . ?
Fe1 N1 C1 C2 176.6(3) . . . . ?
Fe1 N1 C9 C4 -177.3(3) . . . . ?
Fe1 N1 C9 C8 1.8(5) . . . . ?
Fe1 N2 C8 C7 177.6(3) . . . . ?
Fe1 N2 C8 C9 -2.2(4) . . . . ?
Fe1 N2 C10 C11 -3.5(6) . . . . ?
Fe1 N3 C21 C22 177.2(4) . . . . ?
Fe1 N3 C29 C24 -177.6(3) . . . . ?
Fe1 N3 C29 C28 2.5(4) . . . . ?
Fe1 N4 C28 C27 177.7(3) . . . . ?
Fe1 N4 C28 C29 -2.3(4) . . . . ?
Fe1 N4 C30 C31 -3.3(6) . . . . ?
N1 C1 C2 C3 0.6(7) . . . . ?
N2 C8 C9 N1 0.2(5) . . . . ?
N2 C8 C9 C4 179.4(3) . . . . ?
N2 C10 C11 C12 -178.1(4) . . . . ?
N2 C10 C11 C20 0.4(6) . . . . ?
N3 C21 C22 C23 -0.2(9) . . . . ?
N4 C28 C29 N3 -0.2(5) . . . . ?
N4 C28 C29 C24 180.0(4) . . . . ?
N4 C30 C31 C32 -178.0(4) . . . . ?
N4 C30 C31 C40 -0.5(7) . . . . ?
C1 N1 C9 C4 -0.1(6) . . . . ?
C1 N1 C9 C8 179.1(4) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C2 C3 C4 C5 179.6(4) . . . . ?
C2 C3 C4 C9 -0.3(6) . . . . ?
C3 C4 C5 Br1 -0.6(6) . . . . ?
C3 C4 C5 C6 178.7(5) . . . . ?
C3 C4 C9 N1 0.4(6) . . . . ?
C3 C4 C9 C8 -178.7(4) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C5 C4 C9 N1 -179.5(4) . . . . ?
C5 C4 C9 C8 1.4(6) . . . . ?
C5 C6 C7 C8 0.6(7) . . . . ?
C6 C7 C8 N2 179.6(4) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C7 C8 C9 N1 -179.6(4) . . . . ?
C7 C8 C9 C4 -0.4(6) . . . . ?
C8 N2 C10 C11 -179.1(4) . . . . ?
C9 N1 C1 C2 -0.4(6) . . . . ?
C9 C4 C5 Br1 179.3(3) . . . . ?
C9 C4 C5 C6 -1.4(6) . . . . ?
C10 N2 C8 C7 -6.4(6) . . . . ?
C10 N2 C8 C9 173.7(3) . . . . ?
C10 C11 C12 C13 1.8(6) . . . . ?
C10 C11 C12 C17 180.0(4) . . . . ?
C10 C11 C20 O1 -1.6(6) . . . . ?
C10 C11 C20 C19 179.9(4) . . . . ?
C11 C12 C13 C14 177.2(5) . . . . ?
C11 C12 C17 C16 -177.9(4) . . . . ?
C11 C12 C17 C18 0.0(6) . . . . ?
C12 C11 C20 O1 176.9(4) . . . . ?
C12 C11 C20 C19 -1.6(6) . . . . ?
C12 C13 C14 C15 1.4(8) . . . . ?
C12 C17 C18 C19 -1.4(8) . . . . ?
C13 C12 C17 C16 0.3(7) . . . . ?
C13 C12 C17 C18 178.3(4) . . . . ?
C13 C14 C15 C16 -1.1(9) . . . . ?
C14 C15 C16 C17 0.4(9) . . . . ?
C15 C16 C17 C12 0.0(8) . . . . ?
C15 C16 C17 C18 -178.0(5) . . . . ?
C16 C17 C18 C19 176.5(5) . . . . ?
C17 C12 C13 C14 -1.0(7) . . . . ?
C17 C18 C19 C20 1.3(8) . . . . ?
C18 C19 C20 O1 -178.4(4) . . . . ?
C18 C19 C20 C11 0.3(7) . . . . ?
C20 C11 C12 C13 -176.7(4) . . . . ?
C20 C11 C12 C17 1.4(6) . . . . ?
C21 N3 C29 C24 0.5(6) . . . . ?
C21 N3 C29 C28 -179.4(4) . . . . ?
C21 C22 C23 C24 1.1(9) . . . . ?
C22 C23 C24 C25 178.2(5) . . . . ?
C22 C23 C24 C29 -1.3(7) . . . . ?
C23 C24 C25 Br2 -0.6(6) . . . . ?
C23 C24 C25 C26 179.4(5) . . . . ?
C23 C24 C29 N3 0.5(6) . . . . ?
C23 C24 C29 C28 -179.7(4) . . . . ?
C24 C25 C26 C27 0.7(7) . . . . ?
C25 C24 C29 N3 -179.0(4) . . . . ?
C25 C24 C29 C28 0.8(6) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
C26 C27 C28 N4 179.5(4) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C27 C28 C29 N3 179.8(4) . . . . ?
C27 C28 C29 C24 -0.1(6) . . . . ?
C28 N4 C30 C31 -178.5(4) . . . . ?
C29 N3 C21 C22 -0.6(7) . . . . ?
C29 C24 C25 Br2 178.8(3) . . . . ?
C29 C24 C25 C26 -1.1(6) . . . . ?
C30 N4 C28 C27 -6.7(6) . . . . ?
C30 N4 C28 C29 173.3(3) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C30 C31 C32 C37 178.8(4) . . . . ?
C30 C31 C40 O2 1.1(6) . . . . ?
C30 C31 C40 C39 -178.6(4) . . . . ?
C31 C32 C33 C34 180.0(5) . . . . ?
C31 C32 C37 C36 -179.8(4) . . . . ?
C31 C32 C37 C38 -0.7(6) . . . . ?
C32 C31 C40 O2 178.6(4) . . . . ?
C32 C31 C40 C39 -1.1(6) . . . . ?
C32 C33 C34 C35 -0.3(9) . . . . ?
C32 C37 C38 H38 -179.8 . . . . ?
C32 C37 C38 C39 0.2(7) . . . . ?
C33 C32 C37 C36 -0.7(7) . . . . ?
C33 C32 C37 C38 178.4(4) . . . . ?
C33 C34 C35 C36 -0.5(9) . . . . ?
C34 C35 C36 C37 0.7(9) . . . . ?
C35 C36 C37 C32 -0.1(8) . . . . ?
C35 C36 C37 C38 -179.1(5) . . . . ?
C36 C37 C38 H38 -0.7 . . . . ?
C36 C37 C38 C39 179.3(5) . . . . ?
C37 C32 C33 C34 0.9(7) . . . . ?
C37 C38 C39 C40 -0.1(7) . . . . ?
C38 C39 C40 O2 -179.2(4) . . . . ?
C38 C39 C40 C31 0.6(7) . . . . ?
H38 C38 C39 C40 179.9 . . . . ?
C40 C31 C32 C33 -177.8(4) . . . . ?
C40 C31 C32 C37 1.2(6) . . . . ?
O3 S1 C41 F1 32(2) . . . . ?
O3 S1 C41 F2 -89(3) . . . . ?
O3 S1 C41 F3 -177.3(13) . . . . ?
O3 S1 C41A F1A -56.5(18) . . . . ?
O3 S1 C41A F2A -175(2) . . . . ?
O3 S1 C41A F3A 99.5(15) . . . . ?
O4 S1 C41 F1 -85.3(19) . . . . ?
O4 S1 C41 F2 153(2) . . . . ?
O4 S1 C41 F3 65.2(16) . . . . ?
O4 S1 C41A F1A -174.9(15) . . . . ?
O4 S1 C41A F2A 66(2) . . . . ?
O4 S1 C41A F3A -18.9(18) . . . . ?
O5 S1 C41 F1 153.4(17) . . . . ?
O5 S1 C41 F2 32(3) . . . . ?
O5 S1 C41 F3 -56.1(16) . . . . ?
O5 S1 C41A F1A 59.6(19) . . . . ?
O5 S1 C41A F2A -59(2) . . . . ?
O5 S1 C41A F3A -144.5(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_otf@300k            
;
PROBLEM: D-H Bond Without Acceptor  O7A      --H7A      .     Please Check
RESPONSE: This level B Alert is due to the disordered solvent and no suitable 
acceptor has been found.
;
####################################################################### 
# 
# 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_NTf@100K
_database_code_depnum_ccdc_archive 'CCDC 2367597'
loop_
_audit_author_name
_audit_author_address
'Xinli Liu'
;Nanjing University
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_audit_creation_date             2024-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 Br2 Fe N4 O2, C2 F6 N O4 S2, C H2 Cl2'
_chemical_formula_sum            'C43 H26 Br2 Cl2 F6 Fe N5 O6 S2'
_chemical_formula_weight         1173.38
_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 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   13.346(3)
_cell_length_b                   13.720(3)
_cell_length_c                   13.909(3)
_cell_angle_alpha                104.951(6)
_cell_angle_beta                 101.543(7)
_cell_angle_gamma                112.366(6)
_cell_volume                     2145.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      54.00
_cell_measurement_theta_min      3.30
_shelx_estimated_absorpt_T_max   0.597
_shelx_estimated_absorpt_T_min   0.549
_exptl_absorpt_coefficient_mu    5.234
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4893
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1053 before and 0.0810 after correction.
The Ratio of minimum to maximum transmission is 0.6519.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27535
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.017
_diffrn_reflns_theta_min         3.260
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.85
_diffrn_source_power             0.1986165
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6914
_reflns_number_total             7611
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+0.9680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C10(H10), C19(H19), C28(H28), C33(H33), C11(H11), C13(H13), C9(H9),
 C20(H20), C7(H7), C31(H31), C39(H39), C40(H40), C8(H8), C18(H18), C38(H38),
 C2(H2), C30(H30), C27(H27), C22(H22), C23(H23), C34(H34), C29(H29), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.50340(2) 0.14525(2) -0.34412(2) 0.02431(10) Uani 1 1 d . . . . .
Br1 Br 0.58465(2) 1.00456(2) 0.12855(2) 0.02137(10) Uani 1 1 d . . . . .
Fe1 Fe 0.91489(3) 0.72341(3) -0.02952(3) 0.01389(11) Uani 1 1 d . . . . .
O2 O 1.03834(16) 0.81088(15) 0.10343(14) 0.0180(4) Uani 1 1 d . . . . .
C14 C 0.6837(2) 0.2702(2) -0.1469(2) 0.0189(6) Uani 1 1 d . . . . .
H14 H 0.663380 0.197808 -0.141910 0.023 Uiso 1 1 calc R U . . .
O1 O 1.01591(16) 0.72926(16) -0.11113(15) 0.0189(4) Uani 1 1 d . . . . .
N3 N 0.89554(18) 0.57871(18) 0.00694(17) 0.0143(4) Uani 1 1 d . . . . .
N4 N 0.79597(19) 0.75046(19) 0.04421(17) 0.0158(5) Uani 1 1 d . . . . .
N1 N 0.89346(19) 0.85057(18) -0.07565(17) 0.0152(5) Uani 1 1 d . . . . .
N2 N 0.77342(19) 0.58879(19) -0.16211(18) 0.0172(5) Uani 1 1 d . . . . .
C10 C 1.0724(2) 0.5505(2) 0.2791(2) 0.0189(6) Uani 1 1 d . . . . .
H10 H 1.013294 0.484824 0.222197 0.023 Uiso 1 1 calc R U . . .
C19 C 0.6290(2) 0.5091(3) -0.3315(2) 0.0228(6) Uani 1 1 d . . . . .
H19 H 0.592066 0.521059 -0.390008 0.027 Uiso 1 1 calc R U . . .
C28 C 1.0275(2) 1.0056(2) -0.2807(2) 0.0204(6) Uani 1 1 d . . . . .
H28 H 0.981565 1.029251 -0.245962 0.024 Uiso 1 1 calc R U . . .
C33 C 0.7936(2) 0.9731(2) -0.0506(2) 0.0185(6) Uani 1 1 d . . . . .
H33 H 0.824946 1.010054 -0.094380 0.022 Uiso 1 1 calc R U . . .
C6 C 1.0463(2) 0.6756(2) 0.1809(2) 0.0140(5) Uani 1 1 d . . . . .
C4 C 1.1924(2) 0.7539(2) 0.3588(2) 0.0178(6) Uani 1 1 d . . . . .
C15 C 0.6236(2) 0.2788(2) -0.2340(2) 0.0183(6) Uani 1 1 d . . . . .
C11 C 0.9589(2) 0.5800(2) 0.0931(2) 0.0151(5) Uani 1 1 d . . . . .
H11 H 0.944480 0.508076 0.097132 0.018 Uiso 1 1 calc R U . . .
C37 C 0.7705(2) 0.8346(2) 0.0306(2) 0.0147(5) Uani 1 1 d . . . . .
C13 C 0.7750(2) 0.3672(2) -0.0645(2) 0.0181(6) Uani 1 1 d . . . . .
H13 H 0.816036 0.359562 -0.004966 0.022 Uiso 1 1 calc R U . . .
C17 C 0.7417(2) 0.4820(2) -0.1594(2) 0.0154(5) Uani 1 1 d . . . . .
C32 C 0.8199(2) 0.8895(2) -0.03499(19) 0.0148(5) Uani 1 1 d . . . . .
C9 C 1.1271(3) 0.5394(3) 0.3671(2) 0.0234(6) Uani 1 1 d . . . . .
H9 H 1.104284 0.465944 0.370074 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8050(2) 0.4730(2) -0.0699(2) 0.0152(5) Uani 1 1 d . . . . .
C21 C 1.0434(2) 0.7787(2) -0.1769(2) 0.0164(5) Uani 1 1 d . . . . .
C24 C 1.1206(2) 0.8859(2) -0.3161(2) 0.0199(6) Uani 1 1 d . . . . .
C20 C 0.5946(2) 0.4025(2) -0.3307(2) 0.0220(6) Uani 1 1 d . . . . .
H20 H 0.533105 0.339687 -0.388499 0.026 Uiso 1 1 calc R U . . .
C7 C 1.2481(2) 0.7389(3) 0.4475(2) 0.0216(6) Uani 1 1 d . . . . .
H7 H 1.309114 0.803125 0.504449 0.026 Uiso 1 1 calc R U . . .
C36 C 0.6993(2) 0.8675(2) 0.0810(2) 0.0169(5) Uani 1 1 d . . . . .
C35 C 0.6763(2) 0.9548(2) 0.0613(2) 0.0169(5) Uani 1 1 d . . . . .
C31 C 1.1630(3) 0.9410(3) -0.3830(2) 0.0236(6) Uani 1 1 d . . . . .
H31 H 1.209816 0.919124 -0.417742 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6822(2) 0.7265(3) 0.1579(2) 0.0226(6) Uani 1 1 d . . . . .
H39 H 0.652798 0.687173 0.200922 0.027 Uiso 1 1 calc R U . . .
C40 C 0.6559(2) 0.8106(2) 0.1460(2) 0.0185(6) Uani 1 1 d . . . . .
H40 H 0.608547 0.830708 0.181336 0.022 Uiso 1 1 calc R U . . .
C8 C 1.2157(3) 0.6332(3) 0.4528(2) 0.0242(6) Uani 1 1 d . . . . .
H8 H 1.252589 0.623876 0.513236 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7185(2) 0.6004(2) -0.2461(2) 0.0208(6) Uani 1 1 d . . . . .
H18 H 0.741579 0.674285 -0.247896 0.025 Uiso 1 1 calc R U . . .
C38 C 0.7531(2) 0.6990(2) 0.1061(2) 0.0195(6) Uani 1 1 d . . . . .
H38 H 0.771431 0.640875 0.115645 0.023 Uiso 1 1 calc R U . . .
C2 C 1.1747(2) 0.8805(2) 0.2700(2) 0.0188(6) Uani 1 1 d . . . . .
H2 H 1.199834 0.955090 0.269508 0.023 Uiso 1 1 calc R U . . .
C1 C 1.0827(2) 0.7873(2) 0.1821(2) 0.0168(5) Uani 1 1 d . . . . .
C5 C 1.1025(2) 0.6586(2) 0.2718(2) 0.0162(5) Uani 1 1 d . . . . .
C16 C 0.6508(2) 0.3852(2) -0.2434(2) 0.0180(6) Uani 1 1 d . . . . .
C30 C 1.1384(3) 1.0247(3) -0.3987(2) 0.0250(6) Uani 1 1 d . . . . .
H30 H 1.167592 1.060787 -0.443892 0.030 Uiso 1 1 calc R U . . .
C27 C 0.9389(2) 0.8925(2) -0.1406(2) 0.0157(5) Uani 1 1 d . . . . .
H27 H 0.922025 0.949800 -0.154517 0.019 Uiso 1 1 calc R U . . .
C22 C 1.1119(2) 0.7485(2) -0.2331(2) 0.0203(6) Uani 1 1 d . . . . .
H22 H 1.132880 0.691977 -0.223447 0.024 Uiso 1 1 calc R U . . .
C23 C 1.1479(2) 0.7989(2) -0.3004(2) 0.0205(6) Uani 1 1 d . . . . .
H23 H 1.192180 0.775747 -0.337840 0.025 Uiso 1 1 calc R U . . .
C34 C 0.7217(2) 1.0053(2) -0.0034(2) 0.0195(6) Uani 1 1 d . . . . .
H34 H 0.704283 1.062648 -0.016571 0.023 Uiso 1 1 calc R U . . .
C29 C 1.0689(3) 1.0569(3) -0.3468(2) 0.0248(6) Uani 1 1 d . . . . .
H29 H 1.050576 1.114539 -0.357602 0.030 Uiso 1 1 calc R U . . .
C26 C 1.0104(2) 0.8617(2) -0.1923(2) 0.0162(5) Uani 1 1 d . . . . .
C25 C 1.0512(2) 0.9187(2) -0.26289(19) 0.0163(5) Uani 1 1 d . . . . .
C3 C 1.2267(2) 0.8640(2) 0.3544(2) 0.0201(6) Uani 1 1 d . . . . .
H3 H 1.287557 0.927572 0.411985 0.024 Uiso 1 1 calc R U . . .
S1 S 0.70613(6) 0.42935(6) 0.22278(5) 0.01926(16) Uani 1 1 d . . . . .
S2 S 0.69782(6) 0.59237(6) 0.38568(5) 0.02032(16) Uani 1 1 d . . . . .
F5 F 0.55796(17) 0.25973(17) 0.05296(16) 0.0458(5) Uani 1 1 d . . . . .
F1 F 0.91207(17) 0.74866(17) 0.45793(17) 0.0477(6) Uani 1 1 d . . . . .
F3 F 0.84778(18) 0.69292(16) 0.57458(14) 0.0397(5) Uani 1 1 d . . . . .
F6 F 0.48215(15) 0.34817(18) 0.14252(16) 0.0413(5) Uani 1 1 d . . . . .
F2 F 0.89089(15) 0.58721(17) 0.46345(15) 0.0356(4) Uani 1 1 d . . . . .
F4 F 0.57603(17) 0.42159(17) 0.04926(14) 0.0384(5) Uani 1 1 d . . . . .
O3 O 0.79209(18) 0.44205(19) 0.17282(16) 0.0281(5) Uani 1 1 d . . . . .
O4 O 0.68915(19) 0.35577(18) 0.28112(17) 0.0281(5) Uani 1 1 d . . . . .
O5 O 0.63418(18) 0.50733(18) 0.42205(16) 0.0270(5) Uani 1 1 d . . . . .
O6 O 0.6716(2) 0.68505(19) 0.39078(17) 0.0310(5) Uani 1 1 d . . . . .
N5 N 0.7119(2) 0.5482(2) 0.27485(19) 0.0235(5) Uani 1 1 d . . . . .
C43 C 0.8462(3) 0.6593(3) 0.4754(2) 0.0278(7) Uani 1 1 d . . . . .
C42 C 0.5724(3) 0.3614(3) 0.1103(2) 0.0294(7) Uani 1 1 d . . . . .
Cl1 Cl 0.65431(9) 0.78064(8) 0.62660(8) 0.0449(2) Uani 1 1 d . . . . .
Cl2 Cl 0.52788(7) 0.90288(7) 0.69021(7) 0.0377(2) Uani 1 1 d . . . . .
C41 C 0.5512(3) 0.7839(3) 0.6873(3) 0.0373(8) Uani 1 1 d . . . . .
H41A H 0.578018 0.787163 0.760337 0.045 Uiso 1 1 calc R U . . .
H41B H 0.477985 0.713713 0.648000 0.045 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
Br2 C15 1.900(3) . ?
Br1 C35 1.898(3) . ?
Fe1 O2 1.9248(19) . ?
Fe1 O1 1.9210(19) . ?
Fe1 N3 2.109(2) . ?
Fe1 N4 2.147(2) . ?
Fe1 N1 2.103(2) . ?
Fe1 N2 2.138(2) . ?
O2 C1 1.311(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(4) . ?
C14 C13 1.410(4) . ?
O1 C21 1.303(3) . ?
N3 C11 1.313(3) . ?
N3 C12 1.434(3) . ?
N4 C37 1.368(3) . ?
N4 C38 1.331(3) . ?
N1 C32 1.426(3) . ?
N1 C27 1.317(3) . ?
N2 C17 1.375(3) . ?
N2 C18 1.330(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.370(4) . ?
C10 C5 1.418(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.360(4) . ?
C19 C18 1.390(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(4) . ?
C28 C25 1.410(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.375(4) . ?
C33 C34 1.404(4) . ?
C6 C11 1.418(4) . ?
C6 C1 1.416(4) . ?
C6 C5 1.456(4) . ?
C4 C7 1.413(4) . ?
C4 C5 1.422(4) . ?
C4 C3 1.425(4) . ?
C15 C16 1.412(4) . ?
C11 H11 0.9500 . ?
C37 C32 1.432(4) . ?
C37 C36 1.424(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.379(4) . ?
C17 C12 1.420(4) . ?
C17 C16 1.416(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.400(4) . ?
C21 C22 1.424(4) . ?
C21 C26 1.417(4) . ?
C24 C31 1.416(4) . ?
C24 C23 1.428(4) . ?
C24 C25 1.424(4) . ?
C20 H20 0.9500 . ?
C20 C16 1.419(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(4) . ?
C36 C35 1.420(4) . ?
C36 C40 1.412(4) . ?
C35 C34 1.370(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.366(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.366(4) . ?
C39 C38 1.400(4) . ?
C40 H40 0.9500 . ?
C8 H8 0.9500 . ?
C18 H18 0.9500 . ?
C38 H38 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.427(4) . ?
C2 C3 1.356(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.412(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.425(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.358(4) . ?
C23 H23 0.9500 . ?
C34 H34 0.9500 . ?
C29 H29 0.9500 . ?
C26 C25 1.469(4) . ?
C3 H3 0.9500 . ?
S1 O3 1.435(2) . ?
S1 O4 1.432(2) . ?
S1 N5 1.569(3) . ?
S1 C42 1.834(3) . ?
S2 O5 1.436(2) . ?
S2 O6 1.430(2) . ?
S2 N5 1.581(2) . ?
S2 C43 1.833(3) . ?
F5 C42 1.334(4) . ?
F1 C43 1.324(3) . ?
F3 C43 1.330(4) . ?
F6 C42 1.333(4) . ?
F2 C43 1.328(4) . ?
F4 C42 1.324(4) . ?
Cl1 C41 1.761(4) . ?
Cl2 C41 1.766(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 N3 87.02(8) . . ?
O2 Fe1 N4 90.37(8) . . ?
O2 Fe1 N1 102.03(8) . . ?
O2 Fe1 N2 164.11(8) . . ?
O1 Fe1 O2 94.02(8) . . ?
O1 Fe1 N3 102.03(8) . . ?
O1 Fe1 N4 164.03(8) . . ?
O1 Fe1 N1 86.75(8) . . ?
O1 Fe1 N2 90.41(9) . . ?
N3 Fe1 N4 93.53(8) . . ?
N3 Fe1 N2 77.12(8) . . ?
N1 Fe1 N3 167.02(9) . . ?
N1 Fe1 N4 77.31(8) . . ?
N1 Fe1 N2 93.44(9) . . ?
N2 Fe1 N4 89.52(9) . . ?
C1 O2 Fe1 134.80(17) . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C21 O1 Fe1 135.22(18) . . ?
C11 N3 Fe1 124.84(18) . . ?
C11 N3 C12 119.6(2) . . ?
C12 N3 Fe1 115.52(16) . . ?
C37 N4 Fe1 115.01(17) . . ?
C38 N4 Fe1 125.96(19) . . ?
C38 N4 C37 118.8(2) . . ?
C32 N1 Fe1 115.67(17) . . ?
C27 N1 Fe1 125.22(18) . . ?
C27 N1 C32 119.1(2) . . ?
C17 N2 Fe1 115.49(17) . . ?
C18 N2 Fe1 125.49(19) . . ?
C18 N2 C17 119.0(2) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C5 121.1(3) . . ?
C5 C10 H10 119.5 . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C29 C28 H28 119.1 . . ?
C29 C28 C25 121.8(3) . . ?
C25 C28 H28 119.1 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.7(3) . . ?
C34 C33 H33 119.2 . . ?
C11 C6 C5 119.3(2) . . ?
C1 C6 C11 122.0(2) . . ?
C1 C6 C5 118.8(2) . . ?
C7 C4 C5 120.2(3) . . ?
C7 C4 C3 120.6(3) . . ?
C5 C4 C3 119.1(2) . . ?
C14 C15 Br2 119.4(2) . . ?
C14 C15 C16 120.9(3) . . ?
C16 C15 Br2 119.7(2) . . ?
N3 C11 C6 128.0(2) . . ?
N3 C11 H11 116.0 . . ?
C6 C11 H11 116.0 . . ?
N4 C37 C32 117.2(2) . . ?
N4 C37 C36 121.4(2) . . ?
C36 C37 C32 121.4(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
N2 C17 C12 117.2(2) . . ?
N2 C17 C16 121.2(2) . . ?
C16 C17 C12 121.7(2) . . ?
N1 C32 C37 114.7(2) . . ?
C33 C32 N1 127.5(2) . . ?
C33 C32 C37 117.8(2) . . ?
C10 C9 H9 119.1 . . ?
C10 C9 C8 121.9(3) . . ?
C8 C9 H9 119.1 . . ?
C13 C12 N3 126.6(2) . . ?
C13 C12 C17 118.7(2) . . ?
C17 C12 N3 114.7(2) . . ?
O1 C21 C22 117.5(2) . . ?
O1 C21 C26 122.9(2) . . ?
C26 C21 C22 119.6(2) . . ?
C31 C24 C23 120.7(3) . . ?
C31 C24 C25 119.6(3) . . ?
C25 C24 C23 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C16 119.9(3) . . ?
C16 C20 H20 120.1 . . ?
C4 C7 H7 119.4 . . ?
C8 C7 C4 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C35 C36 C37 117.4(2) . . ?
C40 C36 C37 117.8(2) . . ?
C40 C36 C35 124.8(3) . . ?
C36 C35 Br1 119.3(2) . . ?
C34 C35 Br1 119.7(2) . . ?
C34 C35 C36 121.0(2) . . ?
C24 C31 H31 119.2 . . ?
C30 C31 C24 121.7(3) . . ?
C30 C31 H31 119.2 . . ?
C40 C39 H39 120.3 . . ?
C40 C39 C38 119.3(3) . . ?
C38 C39 H39 120.3 . . ?
C36 C40 H40 120.2 . . ?
C39 C40 C36 119.7(3) . . ?
C39 C40 H40 120.2 . . ?
C9 C8 H8 120.7 . . ?
C7 C8 C9 118.5(3) . . ?
C7 C8 H8 120.7 . . ?
N2 C18 C19 122.9(3) . . ?
N2 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
N4 C38 C39 123.0(3) . . ?
N4 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.8(3) . . ?
O2 C1 C6 123.1(2) . . ?
O2 C1 C2 116.8(2) . . ?
C6 C1 C2 120.1(2) . . ?
C10 C5 C6 123.4(2) . . ?
C10 C5 C4 117.1(2) . . ?
C4 C5 C6 119.5(2) . . ?
C15 C16 C17 117.5(2) . . ?
C15 C16 C20 125.0(3) . . ?
C17 C16 C20 117.5(3) . . ?
C31 C30 H30 120.6 . . ?
C31 C30 C29 118.9(3) . . ?
C29 C30 H30 120.6 . . ?
N1 C27 H27 116.3 . . ?
N1 C27 C26 127.5(3) . . ?
C26 C27 H27 116.3 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22 119.3 . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.3 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C21 C26 C27 121.9(2) . . ?
C21 C26 C25 119.4(2) . . ?
C27 C26 C25 118.7(2) . . ?
C28 C25 C24 117.3(2) . . ?
C28 C25 C26 124.2(2) . . ?
C24 C25 C26 118.4(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H3 119.1 . . ?
O3 S1 N5 109.27(13) . . ?
O3 S1 C42 102.81(14) . . ?
O4 S1 O3 118.46(13) . . ?
O4 S1 N5 117.52(13) . . ?
O4 S1 C42 105.07(14) . . ?
N5 S1 C42 100.84(14) . . ?
O5 S2 N5 116.46(13) . . ?
O5 S2 C43 104.95(13) . . ?
O6 S2 O5 118.89(13) . . ?
O6 S2 N5 108.33(13) . . ?
O6 S2 C43 104.13(14) . . ?
N5 S2 C43 101.78(14) . . ?
S1 N5 S2 125.21(16) . . ?
F1 C43 S2 111.0(2) . . ?
F1 C43 F3 108.7(3) . . ?
F1 C43 F2 108.1(3) . . ?
F3 C43 S2 109.2(2) . . ?
F2 C43 S2 111.1(2) . . ?
F2 C43 F3 108.6(2) . . ?
F5 C42 S1 108.5(2) . . ?
F6 C42 S1 111.2(2) . . ?
F6 C42 F5 108.9(3) . . ?
F4 C42 S1 111.5(2) . . ?
F4 C42 F5 108.4(3) . . ?
F4 C42 F6 108.2(3) . . ?
Cl1 C41 Cl2 110.77(18) . . ?
Cl1 C41 H41A 109.5 . . ?
Cl1 C41 H41B 109.5 . . ?
Cl2 C41 H41A 109.5 . . ?
Cl2 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?

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
Br2 C15 C16 C17 -179.55(18) . . . . ?
Br2 C15 C16 C20 0.0(4) . . . . ?
Br1 C35 C34 C33 177.4(2) . . . . ?
Fe1 O2 C1 C6 3.9(4) . . . . ?
Fe1 O2 C1 C2 -178.30(18) . . . . ?
Fe1 O1 C21 C22 -171.42(19) . . . . ?
Fe1 O1 C21 C26 10.0(4) . . . . ?
Fe1 N3 C11 C6 4.4(4) . . . . ?
Fe1 N3 C12 C13 -179.9(2) . . . . ?
Fe1 N3 C12 C17 0.0(3) . . . . ?
Fe1 N4 C37 C32 3.4(3) . . . . ?
Fe1 N4 C37 C36 -175.58(19) . . . . ?
Fe1 N4 C38 C39 175.2(2) . . . . ?
Fe1 N1 C32 C33 178.3(2) . . . . ?
Fe1 N1 C32 C37 -0.7(3) . . . . ?
Fe1 N1 C27 C26 0.0(4) . . . . ?
Fe1 N2 C17 C12 0.4(3) . . . . ?
Fe1 N2 C17 C16 -178.72(19) . . . . ?
Fe1 N2 C18 C19 178.1(2) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C14 C15 C16 C20 179.3(3) . . . . ?
C14 C13 C12 N3 -179.8(2) . . . . ?
C14 C13 C12 C17 0.4(4) . . . . ?
O1 C21 C22 C23 -177.6(2) . . . . ?
O1 C21 C26 C27 -3.5(4) . . . . ?
O1 C21 C26 C25 176.1(2) . . . . ?
N4 C37 C32 N1 -1.8(3) . . . . ?
N4 C37 C32 C33 179.1(2) . . . . ?
N4 C37 C36 C35 -179.3(2) . . . . ?
N4 C37 C36 C40 0.2(4) . . . . ?
N1 C27 C26 C21 -1.0(4) . . . . ?
N1 C27 C26 C25 179.4(2) . . . . ?
N2 C17 C12 N3 -0.2(3) . . . . ?
N2 C17 C12 C13 179.6(2) . . . . ?
N2 C17 C16 C15 -179.8(2) . . . . ?
N2 C17 C16 C20 0.7(4) . . . . ?
C10 C9 C8 C7 -0.1(5) . . . . ?
C19 C20 C16 C15 -179.4(3) . . . . ?
C19 C20 C16 C17 0.1(4) . . . . ?
C4 C7 C8 C9 1.2(4) . . . . ?
C15 C14 C13 C12 0.5(4) . . . . ?
C11 N3 C12 C13 -0.3(4) . . . . ?
C11 N3 C12 C17 179.6(2) . . . . ?
C11 C6 C1 O2 0.7(4) . . . . ?
C11 C6 C1 C2 -177.0(2) . . . . ?
C11 C6 C5 C10 -2.0(4) . . . . ?
C11 C6 C5 C4 178.3(2) . . . . ?
C37 N4 C38 C39 0.4(4) . . . . ?
C37 C36 C35 Br1 -178.67(18) . . . . ?
C37 C36 C35 C34 -0.2(4) . . . . ?
C37 C36 C40 C39 -0.5(4) . . . . ?
C13 C14 C15 Br2 178.7(2) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C17 N2 C18 C19 0.9(4) . . . . ?
C32 N1 C27 C26 -177.5(2) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C32 C37 C36 C35 1.8(4) . . . . ?
C32 C37 C36 C40 -178.7(2) . . . . ?
C9 C10 C5 C6 -179.1(3) . . . . ?
C9 C10 C5 C4 0.7(4) . . . . ?
C12 N3 C11 C6 -175.2(2) . . . . ?
C12 C17 C16 C15 1.1(4) . . . . ?
C12 C17 C16 C20 -178.4(2) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C21 C26 C25 C28 -177.3(2) . . . . ?
C21 C26 C25 C24 1.7(4) . . . . ?
C24 C31 C30 C29 0.0(4) . . . . ?
C20 C19 C18 N2 0.0(4) . . . . ?
C7 C4 C5 C10 0.4(4) . . . . ?
C7 C4 C5 C6 -179.8(2) . . . . ?
C7 C4 C3 C2 179.8(3) . . . . ?
C36 C37 C32 N1 177.2(2) . . . . ?
C36 C37 C32 C33 -1.9(4) . . . . ?
C36 C35 C34 C33 -1.1(4) . . . . ?
C35 C36 C40 C39 179.0(3) . . . . ?
C31 C24 C23 C22 177.2(3) . . . . ?
C31 C24 C25 C28 0.4(4) . . . . ?
C31 C24 C25 C26 -178.7(2) . . . . ?
C31 C30 C29 C28 0.6(4) . . . . ?
C40 C36 C35 Br1 1.9(4) . . . . ?
C40 C36 C35 C34 -179.7(3) . . . . ?
C40 C39 C38 N4 -0.6(4) . . . . ?
C18 N2 C17 C12 177.9(2) . . . . ?
C18 N2 C17 C16 -1.2(4) . . . . ?
C18 C19 C20 C16 -0.5(4) . . . . ?
C38 N4 C37 C32 178.9(2) . . . . ?
C38 N4 C37 C36 -0.2(4) . . . . ?
C38 C39 C40 C36 0.7(4) . . . . ?
C1 C6 C11 N3 -4.9(4) . . . . ?
C1 C6 C5 C10 179.6(2) . . . . ?
C1 C6 C5 C4 -0.2(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C5 C10 C9 C8 -0.8(4) . . . . ?
C5 C6 C11 N3 176.7(2) . . . . ?
C5 C6 C1 O2 179.0(2) . . . . ?
C5 C6 C1 C2 1.4(4) . . . . ?
C5 C4 C7 C8 -1.3(4) . . . . ?
C5 C4 C3 C2 1.0(4) . . . . ?
C16 C17 C12 N3 178.9(2) . . . . ?
C16 C17 C12 C13 -1.3(4) . . . . ?
C27 N1 C32 C33 -4.0(4) . . . . ?
C27 N1 C32 C37 177.0(2) . . . . ?
C27 C26 C25 C28 2.3(4) . . . . ?
C27 C26 C25 C24 -178.7(2) . . . . ?
C22 C21 C26 C27 178.0(2) . . . . ?
C22 C21 C26 C25 -2.5(4) . . . . ?
C23 C24 C31 C30 -179.7(3) . . . . ?
C23 C24 C25 C28 179.6(2) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C34 C33 C32 N1 -178.4(2) . . . . ?
C34 C33 C32 C37 0.6(4) . . . . ?
C29 C28 C25 C24 0.2(4) . . . . ?
C29 C28 C25 C26 179.3(3) . . . . ?
C26 C21 C22 C23 1.0(4) . . . . ?
C25 C28 C29 C30 -0.7(4) . . . . ?
C25 C24 C31 C30 -0.5(4) . . . . ?
C25 C24 C23 C22 -2.0(4) . . . . ?
C3 C4 C7 C8 179.9(3) . . . . ?
C3 C4 C5 C10 179.2(2) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C3 C2 C1 O2 -179.2(2) . . . . ?
C3 C2 C1 C6 -1.4(4) . . . . ?
O3 S1 N5 S2 -140.12(18) . . . . ?
O3 S1 C42 F5 63.5(2) . . . . ?
O3 S1 C42 F6 -176.7(2) . . . . ?
O3 S1 C42 F4 -55.8(2) . . . . ?
O4 S1 N5 S2 -1.4(3) . . . . ?
O4 S1 C42 F5 -61.0(2) . . . . ?
O4 S1 C42 F6 58.7(3) . . . . ?
O4 S1 C42 F4 179.6(2) . . . . ?
O5 S2 N5 S1 -24.5(2) . . . . ?
O5 S2 C43 F1 -172.8(2) . . . . ?
O5 S2 C43 F3 -52.9(2) . . . . ?
O5 S2 C43 F2 66.8(2) . . . . ?
O6 S2 N5 S1 -161.70(18) . . . . ?
O6 S2 C43 F1 -47.1(3) . . . . ?
O6 S2 C43 F3 72.7(2) . . . . ?
O6 S2 C43 F2 -167.5(2) . . . . ?
N5 S1 C42 F5 176.4(2) . . . . ?
N5 S1 C42 F6 -63.9(3) . . . . ?
N5 S1 C42 F4 57.0(2) . . . . ?
N5 S2 C43 F1 65.4(3) . . . . ?
N5 S2 C43 F3 -174.7(2) . . . . ?
N5 S2 C43 F2 -55.0(2) . . . . ?
C43 S2 N5 S1 88.9(2) . . . . ?
C42 S1 N5 S2 112.1(2) . . . . ?

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

data_ligand@193K
_database_code_depnum_ccdc_archive 'CCDC 2367599'
loop_
_audit_author_name
_audit_author_address
'Xinli Liu'
;Nanjing University
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_audit_creation_date             2024-04-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H13 Br N2 O'
_chemical_formula_sum            'C20 H13 Br N2 O'
_chemical_formula_weight         377.23
_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 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.340(2)
_cell_length_b                   8.4310(13)
_cell_length_c                   23.738(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3070.2(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.71
_cell_measurement_theta_min      4.10
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    2.450
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0860 after correction.
The Ratio of minimum to maximum transmission is 0.8051.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35295
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.840
_diffrn_reflns_theta_min         3.239
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.85
_diffrn_source_power             0.1986735
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2149
_reflns_number_total             2756
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1036P)²+1.8248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1561
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.44490(2) 0.79942(5) 0.13047(2) 0.0411(2) Uani 1 1 d . . . . .
O1 O 0.07923(16) 0.3572(3) 0.34662(12) 0.0422(6) Uani 1 1 d . . . . .
H1 H 0.116203 0.413135 0.329679 0.063 Uiso 1 1 d R U . . .
N1 N 0.23298(16) 0.4401(3) 0.30710(11) 0.0287(6) Uani 1 1 d . . . . .
N2 N 0.14972(17) 0.6139(3) 0.22944(12) 0.0313(6) Uani 1 1 d . . . . .
C1 C 0.1180(2) 0.2739(4) 0.38305(15) 0.0316(8) Uani 1 1 d . . . . .
C2 C 0.0685(2) 0.1782(5) 0.42179(19) 0.0441(10) Uani 1 1 d . . . . .
H2 H 0.006688 0.177009 0.419017 0.053 Uiso 1 1 calc R U . . .
C3 C 0.1078(2) 0.0898(5) 0.46204(16) 0.0433(9) Uani 1 1 d . . . . .
H3 H 0.072511 0.027784 0.486476 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2009(2) 0.0862(4) 0.46929(14) 0.0343(8) Uani 1 1 d . . . . .
C5 C 0.2383(3) -0.0055(4) 0.51237(15) 0.0391(8) Uani 1 1 d . . . . .
H5 H 0.201710 -0.064194 0.537045 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3283(3) -0.0112(4) 0.51929(16) 0.0419(9) Uani 1 1 d . . . . .
H6 H 0.353931 -0.073167 0.548323 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3794(3) 0.0764(5) 0.48254(18) 0.0459(9) Uani 1 1 d . . . . .
H7 H 0.441009 0.073841 0.486777 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3440(2) 0.1665(4) 0.44029(16) 0.0385(8) Uani 1 1 d . . . . .
H8 H 0.381528 0.225249 0.416239 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2536(2) 0.1738(4) 0.43177(14) 0.0276(7) Uani 1 1 d . . . . .
C10 C 0.2127(2) 0.2682(4) 0.38748(14) 0.0281(7) Uani 1 1 d . . . . .
C11 C 0.2628(2) 0.3495(4) 0.34939(14) 0.0281(7) Uani 1 1 d . . . . .
H11 H 0.324267 0.341013 0.353284 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2845(2) 0.5205(4) 0.26747(14) 0.0287(7) Uani 1 1 d . . . . .
C13 C 0.3745(2) 0.5150(4) 0.26617(15) 0.0341(8) Uani 1 1 d . . . . .
H13 H 0.405116 0.454660 0.293600 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4212(2) 0.5977(4) 0.22463(15) 0.0360(8) Uani 1 1 d . . . . .
H14 H 0.483003 0.592291 0.223927 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3784(2) 0.6854(4) 0.18549(14) 0.0314(8) Uani 1 1 d . . . . .
C16 C 0.2859(2) 0.6954(3) 0.18378(14) 0.0284(7) Uani 1 1 d . . . . .
C17 C 0.2376(2) 0.7811(4) 0.14423(15) 0.0334(8) Uani 1 1 d . . . . .
H17 H 0.266414 0.839332 0.115482 0.040 Uiso 1 1 calc R U . . .
C18 C 0.1487(2) 0.7807(4) 0.14713(16) 0.0350(8) Uani 1 1 d . . . . .
H18 H 0.114978 0.836766 0.120090 0.042 Uiso 1 1 calc R U . . .
C19 C 0.1079(2) 0.6962(4) 0.19065(15) 0.0344(8) Uani 1 1 d . . . . .
H19 H 0.046001 0.698356 0.192320 0.041 Uiso 1 1 calc R U . . .
C20 C 0.2391(2) 0.6111(4) 0.22637(13) 0.0263(7) 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
Br1 C15 1.916(3) . ?
O1 H1 0.8401 . ?
O1 C1 1.262(4) . ?
N1 C11 1.342(4) . ?
N1 C12 1.403(4) . ?
N2 C19 1.320(4) . ?
N2 C20 1.374(4) . ?
C1 C2 1.440(5) . ?
C1 C10 1.458(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.353(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.439(5) . ?
C4 C5 1.404(5) . ?
C4 C9 1.412(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(5) . ?
C9 C10 1.460(4) . ?
C10 C11 1.371(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(4) . ?
C12 C20 1.421(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.404(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.356(5) . ?
C15 C16 1.422(4) . ?
C16 C17 1.398(5) . ?
C16 C20 1.429(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.366(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(5) . ?
C19 H19 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
C1 O1 H1 108.8 . . ?
C11 N1 C12 125.7(3) . . ?
C19 N2 C20 117.3(3) . . ?
O1 C1 C2 120.0(4) . . ?
O1 C1 C10 122.5(3) . . ?
C2 C1 C10 117.4(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 C9 120.9(3) . . ?
C9 C4 C3 118.8(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 118.0(3) . . ?
C7 C6 H6 121.0 . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.1(4) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.5(4) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C10 119.6(3) . . ?
C8 C9 C4 116.9(3) . . ?
C8 C9 C10 123.5(3) . . ?
C1 C10 C9 119.9(3) . . ?
C11 C10 C1 119.6(3) . . ?
C11 C10 C9 120.5(3) . . ?
N1 C11 C10 125.9(3) . . ?
N1 C11 H11 117.0 . . ?
C10 C11 H11 117.0 . . ?
N1 C12 C20 116.3(3) . . ?
C13 C12 N1 124.2(3) . . ?
C13 C12 C20 119.5(3) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 Br1 118.9(2) . . ?
C14 C15 C16 122.3(3) . . ?
C16 C15 Br1 118.8(2) . . ?
C15 C16 C20 116.8(3) . . ?
C17 C16 C15 125.4(3) . . ?
C17 C16 C20 117.8(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
N2 C19 C18 124.3(3) . . ?
N2 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
N2 C20 C12 117.5(3) . . ?
N2 C20 C16 122.0(3) . . ?
C12 C20 C16 120.5(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
Br1 C15 C16 C17 1.0(4) . . . . ?
Br1 C15 C16 C20 -178.7(2) . . . . ?
O1 C1 C2 C3 -178.7(4) . . . . ?
O1 C1 C10 C9 177.9(3) . . . . ?
O1 C1 C10 C11 -3.1(5) . . . . ?
N1 C12 C13 C14 179.3(3) . . . . ?
N1 C12 C20 N2 0.9(4) . . . . ?
N1 C12 C20 C16 -179.1(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C1 C10 C11 N1 1.2(5) . . . . ?
C2 C1 C10 C9 -2.9(5) . . . . ?
C2 C1 C10 C11 176.0(3) . . . . ?
C2 C3 C4 C5 178.9(4) . . . . ?
C2 C3 C4 C9 -2.2(6) . . . . ?
C3 C4 C5 C6 179.3(3) . . . . ?
C3 C4 C9 C8 -179.8(3) . . . . ?
C3 C4 C9 C10 1.2(5) . . . . ?
C4 C5 C6 C7 0.1(6) . . . . ?
C4 C9 C10 C1 1.3(4) . . . . ?
C4 C9 C10 C11 -177.6(3) . . . . ?
C5 C4 C9 C8 -0.9(5) . . . . ?
C5 C4 C9 C10 -179.9(3) . . . . ?
C5 C6 C7 C8 -0.1(6) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C7 C8 C9 C4 1.0(5) . . . . ?
C7 C8 C9 C10 179.9(3) . . . . ?
C8 C9 C10 C1 -177.6(3) . . . . ?
C8 C9 C10 C11 3.5(5) . . . . ?
C9 C4 C5 C6 0.4(5) . . . . ?
C9 C10 C11 N1 -179.8(3) . . . . ?
C10 C1 C2 C3 2.1(6) . . . . ?
C11 N1 C12 C13 1.1(5) . . . . ?
C11 N1 C12 C20 -179.5(3) . . . . ?
C12 N1 C11 C10 -178.6(3) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C12 C20 N2 -179.7(3) . . . . ?
C13 C12 C20 C16 0.3(4) . . . . ?
C13 C14 C15 Br1 178.9(3) . . . . ?
C13 C14 C15 C16 -1.3(5) . . . . ?
C14 C15 C16 C17 -178.9(3) . . . . ?
C14 C15 C16 C20 1.4(5) . . . . ?
C15 C16 C17 C18 179.8(3) . . . . ?
C15 C16 C20 N2 179.0(3) . . . . ?
C15 C16 C20 C12 -0.9(4) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C17 C16 C20 N2 -0.6(4) . . . . ?
C17 C16 C20 C12 179.4(3) . . . . ?
C17 C18 C19 N2 -0.8(5) . . . . ?
C19 N2 C20 C12 -179.0(3) . . . . ?
C19 N2 C20 C16 1.1(4) . . . . ?
C20 N2 C19 C18 -0.3(5) . . . . ?
C20 C12 C13 C14 -0.1(5) . . . . ?
C20 C16 C17 C18 -0.5(5) . . . . ?

_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_NTf@300K
_database_code_depnum_ccdc_archive 'CCDC 2367598'
loop_
_audit_author_name
_audit_author_address
'Xinli Liu'
;Nanjing University
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_audit_creation_date             2024-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 Br2 Fe N4 O2, C2 F6 N O4 S2, C H2 Cl2'
_chemical_formula_sum            'C43 H26 Br2 Cl2 F6 Fe N5 O6 S2'
_chemical_formula_weight         1173.38
_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 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   13.2508(12)
_cell_length_b                   13.8357(13)
_cell_length_c                   14.0684(14)
_cell_angle_alpha                104.455(3)
_cell_angle_beta                 99.916(4)
_cell_angle_gamma                111.885(3)
_cell_volume                     2214.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6894
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      51.11
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.605
_shelx_estimated_absorpt_T_min   0.559
_exptl_absorpt_coefficient_mu    5.070
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5707
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1345 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.7603.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31139
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.014
_diffrn_reflns_theta_min         2.954
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5052
_reflns_number_total             8096
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8096
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²+2.2794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1502
_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(F1) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C27(H27), C13(H13), C3(H3), C2(H2), C10(H10), C33(H33), C34(H34),
 C14(H14), C18(H18), C19(H19), C20(H20), C28(H28), C22(H22), C40(H40), C38(H38),
  C23(H23), C8(H8), C7(H7), C39(H39), C31(H31), C9(H9), C30(H30), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.07714(5) 0.99730(5) 0.62695(5) 0.0646(2) Uani 1 1 d . . . . .
Br2 Br 0.02251(6) 0.16245(5) 0.17057(5) 0.0692(2) Uani 1 1 d . . . . .
Fe1 Fe 0.41701(6) 0.72338(6) 0.47346(6) 0.0409(2) Uani 1 1 d . . . . .
S1 S 0.19689(12) 0.43162(13) 0.73080(11) 0.0603(4) Uani 1 1 d . . . . .
S2 S 0.19277(13) 0.59159(13) 0.89224(12) 0.0660(4) Uani 1 1 d . . . . .
Cl2 Cl 0.0188(2) 0.8958(2) 1.1600(3) 0.1672(12) Uani 1 1 d . . . . .
Cl1 Cl 0.1783(3) 0.8051(2) 1.1552(3) 0.1696(12) Uani 1 1 d . . . . .
O2 O 0.5359(3) 0.8049(3) 0.6005(3) 0.0500(9) Uani 1 1 d . . . . .
O1 O 0.5198(3) 0.7308(3) 0.3921(3) 0.0528(9) Uani 1 1 d . . . . .
N1 N 0.3960(3) 0.8502(3) 0.4288(3) 0.0379(9) Uani 1 1 d . . . . .
N3 N 0.3964(3) 0.5791(3) 0.5095(3) 0.0399(9) Uani 1 1 d . . . . .
N4 N 0.2952(3) 0.7491(3) 0.5461(3) 0.0425(10) Uani 1 1 d . . . . .
N2 N 0.2800(3) 0.5936(3) 0.3457(3) 0.0447(10) Uani 1 1 d . . . . .
F2 F 0.3892(3) 0.5926(4) 0.9597(3) 0.1022(13) Uani 1 1 d . . . . .
C32 C 0.3219(4) 0.8886(4) 0.4705(3) 0.0379(11) Uani 1 1 d . . . . .
O5 O 0.1383(4) 0.5118(4) 0.9350(3) 0.0857(13) Uani 1 1 d . . . . .
C37 C 0.2693(4) 0.8335(4) 0.5337(4) 0.0384(11) Uani 1 1 d . . . . .
C17 C 0.2497(4) 0.4885(4) 0.3478(4) 0.0419(11) Uani 1 1 d . . . . .
O4 O 0.1914(4) 0.3621(4) 0.7900(4) 0.0877(14) Uani 1 1 d . . . . .
C6 C 0.5381(4) 0.6704(4) 0.6794(4) 0.0401(11) Uani 1 1 d . . . . .
C12 C 0.3105(4) 0.4783(4) 0.4361(4) 0.0417(11) Uani 1 1 d . . . . .
O3 O 0.2753(4) 0.4434(5) 0.6717(4) 0.1000(16) Uani 1 1 d . . . . .
C11 C 0.4542(4) 0.5792(4) 0.5956(4) 0.0429(12) Uani 1 1 d . . . . .
H11 H 0.437352 0.509909 0.601822 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4415(4) 0.8916(4) 0.3636(4) 0.0409(11) Uani 1 1 d . . . . .
H27 H 0.424271 0.947019 0.350242 0.049 Uiso 1 1 calc R U . . .
C1 C 0.5763(4) 0.7807(4) 0.6788(4) 0.0429(12) Uani 1 1 d . . . . .
N5 N 0.1998(4) 0.5463(4) 0.7818(4) 0.0681(14) Uani 1 1 d . . . . .
C26 C 0.5134(4) 0.8621(4) 0.3115(4) 0.0409(11) Uani 1 1 d . . . . .
C13 C 0.2797(5) 0.3729(4) 0.4412(4) 0.0514(13) Uani 1 1 d . . . . .
H13 H 0.317167 0.363610 0.498054 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1364(4) 0.2907(4) 0.2775(4) 0.0512(13) Uani 1 1 d . . . . .
C16 C 0.1629(4) 0.3954(4) 0.2679(4) 0.0459(12) Uani 1 1 d . . . . .
C36 C 0.1956(4) 0.8640(4) 0.5819(4) 0.0424(12) Uani 1 1 d . . . . .
C5 C 0.5893(4) 0.6515(4) 0.7692(4) 0.0428(12) Uani 1 1 d . . . . .
C25 C 0.5545(4) 0.9180(4) 0.2411(4) 0.0446(12) Uani 1 1 d . . . . .
C24 C 0.6257(4) 0.8874(4) 0.1884(4) 0.0500(13) Uani 1 1 d . . . . .
C4 C 0.6761(4) 0.7422(4) 0.8529(4) 0.0487(13) Uani 1 1 d . . . . .
C21 C 0.5486(4) 0.7805(4) 0.3263(4) 0.0452(12) Uani 1 1 d . . . . .
F3 F 0.3484(4) 0.6948(4) 1.0677(3) 0.1260(17) Uani 1 1 d . . . . .
C3 C 0.7115(5) 0.8503(4) 0.8460(4) 0.0543(14) Uani 1 1 d . . . . .
H3 H 0.768787 0.910239 0.900568 0.065 Uiso 1 1 calc R U . . .
F1 F 0.3997(4) 0.7436(4) 0.9460(4) 0.1379(18) Uani 1 1 d . U . . .
C2 C 0.6649(4) 0.8691(4) 0.7635(4) 0.0506(13) Uani 1 1 d . . . . .
H2 H 0.691299 0.940991 0.761988 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5584(5) 0.5455(5) 0.7779(4) 0.0558(14) Uani 1 1 d . . . . .
H10 H 0.502118 0.483439 0.724467 0.067 Uiso 1 1 calc R U . . .
O6 O 0.1626(5) 0.6809(4) 0.8971(4) 0.1054(17) Uani 1 1 d . . . . .
C33 C 0.2973(4) 0.9731(4) 0.4565(4) 0.0484(13) Uani 1 1 d . . . . .
H33 H 0.330930 1.010955 0.415843 0.058 Uiso 1 1 calc R U . . .
C34 C 0.2223(4) 1.0036(4) 0.5024(4) 0.0521(13) Uani 1 1 d . . . . .
H34 H 0.205719 1.060014 0.490573 0.063 Uiso 1 1 calc R U . . .
C35 C 0.1743(4) 0.9514(4) 0.5636(4) 0.0472(12) Uani 1 1 d . . . . .
C14 C 0.1926(5) 0.2799(4) 0.3616(4) 0.0553(14) Uani 1 1 d . . . . .
H14 H 0.173051 0.209803 0.366452 0.066 Uiso 1 1 calc R U . . .
C18 C 0.2280(5) 0.6064(5) 0.2639(4) 0.0566(14) Uani 1 1 d . . . . .
H18 H 0.250413 0.677892 0.261846 0.068 Uiso 1 1 calc R U . . .
C19 C 0.1430(5) 0.5206(5) 0.1818(4) 0.0628(15) Uani 1 1 d . . . . .
H19 H 0.108974 0.534004 0.126168 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1093(5) 0.4148(5) 0.1833(4) 0.0573(14) Uani 1 1 d . . . . .
H20 H 0.051186 0.355716 0.128679 0.069 Uiso 1 1 calc R U . . .
C28 C 0.5286(5) 1.0029(4) 0.2227(4) 0.0561(14) Uani 1 1 d . . . . .
H28 H 0.481647 1.024712 0.255863 0.067 Uiso 1 1 calc R U . . .
C22 C 0.6192(5) 0.7526(4) 0.2713(4) 0.0543(14) Uani 1 1 d . . . . .
H22 H 0.641363 0.698548 0.281115 0.065 Uiso 1 1 calc R U . . .
C40 C 0.1510(5) 0.8061(5) 0.6449(4) 0.0551(14) Uani 1 1 d . . . . .
H40 H 0.102859 0.824513 0.678785 0.066 Uiso 1 1 calc R U . . .
C38 C 0.2502(5) 0.6968(5) 0.6068(4) 0.0537(14) Uani 1 1 d . . . . .
H38 H 0.268156 0.640257 0.616191 0.064 Uiso 1 1 calc R U . . .
F5 F 0.0494(5) 0.2640(4) 0.5765(5) 0.159(2) Uani 1 1 d . . . . .
C23 C 0.6553(5) 0.8030(4) 0.2048(4) 0.0547(14) Uani 1 1 d . . . . .
H23 H 0.700572 0.781872 0.168743 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6943(5) 0.6222(5) 0.9450(4) 0.0645(16) Uani 1 1 d . . . . .
H8 H 0.727839 0.611662 1.002866 0.077 Uiso 1 1 calc R U . . .
C7 C 0.7279(5) 0.7262(5) 0.9394(4) 0.0576(14) Uani 1 1 d . . . . .
H7 H 0.785407 0.786732 0.993279 0.069 Uiso 1 1 calc R U . . .
C39 C 0.1774(5) 0.7238(5) 0.6568(4) 0.0594(15) Uani 1 1 d . . . . .
H39 H 0.146935 0.685100 0.698230 0.071 Uiso 1 1 calc R U . . .
F4 F 0.0569(5) 0.4181(5) 0.5694(4) 0.157(2) Uani 1 1 d . . . . .
C31 C 0.6675(5) 0.9421(5) 0.1218(4) 0.0671(17) Uani 1 1 d . . . . .
H31 H 0.715208 0.922147 0.088277 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6101(5) 0.5327(5) 0.8637(5) 0.0665(17) Uani 1 1 d . . . . .
H9 H 0.587915 0.461954 0.867479 0.080 Uiso 1 1 calc R U . . .
F6 F -0.0231(4) 0.3472(5) 0.6688(5) 0.164(3) Uani 1 1 d . . . . .
C30 C 0.6404(6) 1.0231(5) 0.1050(5) 0.0748(19) Uani 1 1 d . . . . .
H30 H 0.667841 1.057239 0.059582 0.090 Uiso 1 1 calc R U . . .
C29 C 0.5709(5) 1.0542(5) 0.1569(5) 0.0685(17) Uani 1 1 d . . . . .
H29 H 0.552823 1.110419 0.146811 0.082 Uiso 1 1 calc R U . . .
C43 C 0.3409(6) 0.6603(6) 0.9703(6) 0.079(2) Uani 1 1 d . . . . .
C42 C 0.0621(7) 0.3623(8) 0.6324(7) 0.097(2) Uani 1 1 d . . . . .
C41 C 0.0411(9) 0.7811(8) 1.1312(11) 0.181(5) Uani 1 1 d . . . . .
H41A H 0.006359 0.736170 1.170097 0.217 Uiso 1 1 calc R U . . .
H41B H 0.002736 0.738297 1.058898 0.217 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
Br1 C35 1.892(5) . ?
Br2 C15 1.892(5) . ?
Fe1 O2 1.910(3) . ?
Fe1 O1 1.915(3) . ?
Fe1 N1 2.099(4) . ?
Fe1 N3 2.113(4) . ?
Fe1 N4 2.142(4) . ?
Fe1 N2 2.141(4) . ?
S1 O4 1.412(4) . ?
S1 O3 1.427(4) . ?
S1 N5 1.552(5) . ?
S1 C42 1.799(8) . ?
S2 O5 1.410(5) . ?
S2 N5 1.557(5) . ?
S2 O6 1.424(5) . ?
S2 C43 1.819(7) . ?
Cl2 C41 1.685(10) . ?
Cl1 C41 1.677(11) . ?
O2 C1 1.314(5) . ?
O1 C21 1.310(5) . ?
N1 C32 1.421(6) . ?
N1 C27 1.314(6) . ?
N3 C12 1.415(6) . ?
N3 C11 1.316(6) . ?
N4 C37 1.376(6) . ?
N4 C38 1.330(6) . ?
N2 C17 1.367(6) . ?
N2 C18 1.324(6) . ?
F2 C43 1.310(8) . ?
C32 C37 1.419(6) . ?
C32 C33 1.375(6) . ?
C37 C36 1.408(7) . ?
C17 C12 1.429(7) . ?
C17 C16 1.404(7) . ?
C6 C11 1.407(7) . ?
C6 C1 1.420(6) . ?
C6 C5 1.458(6) . ?
C12 C13 1.384(7) . ?
C11 H11 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.411(6) . ?
C1 C2 1.419(7) . ?
C26 C25 1.459(6) . ?
C26 C21 1.420(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.404(7) . ?
C15 C16 1.406(7) . ?
C15 C14 1.357(7) . ?
C16 C20 1.415(7) . ?
C36 C35 1.411(7) . ?
C36 C40 1.399(7) . ?
C5 C4 1.416(7) . ?
C5 C10 1.412(7) . ?
C25 C24 1.415(7) . ?
C25 C28 1.410(7) . ?
C24 C23 1.419(7) . ?
C24 C31 1.406(7) . ?
C4 C3 1.426(7) . ?
C4 C7 1.400(7) . ?
C21 C22 1.412(7) . ?
F3 C43 1.307(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.349(7) . ?
F1 C43 1.293(7) . ?
C2 H2 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.367(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.407(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.350(7) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.372(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(8) . ?
C20 H20 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.373(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.350(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.349(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.392(7) . ?
F5 C42 1.321(9) . ?
C23 H23 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.367(8) . ?
C8 C9 1.382(8) . ?
C7 H7 0.9300 . ?
C39 H39 0.9300 . ?
F4 C42 1.322(10) . ?
C31 H31 0.9300 . ?
C31 C30 1.359(8) . ?
C9 H9 0.9300 . ?
F6 C42 1.286(9) . ?
C30 H30 0.9300 . ?
C30 C29 1.392(8) . ?
C29 H29 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O1 93.89(16) . . ?
O2 Fe1 N1 102.19(14) . . ?
O2 Fe1 N3 87.07(14) . . ?
O2 Fe1 N4 91.03(15) . . ?
O2 Fe1 N2 163.75(14) . . ?
O1 Fe1 N1 86.44(14) . . ?
O1 Fe1 N3 102.71(14) . . ?
O1 Fe1 N4 163.44(14) . . ?
O1 Fe1 N2 90.30(15) . . ?
N1 Fe1 N3 166.63(15) . . ?
N1 Fe1 N4 77.06(14) . . ?
N1 Fe1 N2 93.73(15) . . ?
N3 Fe1 N4 93.32(14) . . ?
N3 Fe1 N2 76.69(15) . . ?
N2 Fe1 N4 89.35(15) . . ?
O4 S1 O3 117.8(3) . . ?
O4 S1 N5 118.0(3) . . ?
O4 S1 C42 105.1(4) . . ?
O3 S1 N5 109.4(3) . . ?
O3 S1 C42 102.0(4) . . ?
N5 S1 C42 101.6(4) . . ?
O5 S2 N5 116.4(3) . . ?
O5 S2 O6 119.3(3) . . ?
O5 S2 C43 104.7(3) . . ?
N5 S2 C43 103.2(3) . . ?
O6 S2 N5 107.6(3) . . ?
O6 S2 C43 103.4(3) . . ?
C1 O2 Fe1 135.2(3) . . ?
C21 O1 Fe1 135.8(3) . . ?
C32 N1 Fe1 115.5(3) . . ?
C27 N1 Fe1 125.2(3) . . ?
C27 N1 C32 119.3(4) . . ?
C12 N3 Fe1 115.7(3) . . ?
C11 N3 Fe1 124.3(3) . . ?
C11 N3 C12 119.9(4) . . ?
C37 N4 Fe1 115.5(3) . . ?
C38 N4 Fe1 125.9(3) . . ?
C38 N4 C37 118.4(4) . . ?
C17 N2 Fe1 116.0(3) . . ?
C18 N2 Fe1 125.6(4) . . ?
C18 N2 C17 118.3(5) . . ?
C37 C32 N1 115.7(4) . . ?
C33 C32 N1 126.9(4) . . ?
C33 C32 C37 117.3(4) . . ?
N4 C37 C32 116.1(4) . . ?
N4 C37 C36 121.8(4) . . ?
C36 C37 C32 122.1(4) . . ?
N2 C17 C12 116.4(4) . . ?
N2 C17 C16 121.9(4) . . ?
C16 C17 C12 121.7(4) . . ?
C11 C6 C1 122.1(4) . . ?
C11 C6 C5 119.3(4) . . ?
C1 C6 C5 118.7(5) . . ?
N3 C12 C17 115.2(4) . . ?
C13 C12 N3 127.2(4) . . ?
C13 C12 C17 117.6(5) . . ?
N3 C11 C6 128.4(4) . . ?
N3 C11 H11 115.8 . . ?
C6 C11 H11 115.8 . . ?
N1 C27 H27 116.0 . . ?
N1 C27 C26 128.0(4) . . ?
C26 C27 H27 116.0 . . ?
O2 C1 C6 122.6(5) . . ?
O2 C1 C2 117.6(4) . . ?
C2 C1 C6 119.7(4) . . ?
S1 N5 S2 126.1(3) . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 C21 122.0(4) . . ?
C21 C26 C25 118.6(4) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C16 C15 Br2 119.5(4) . . ?
C14 C15 Br2 119.4(4) . . ?
C14 C15 C16 121.1(5) . . ?
C17 C16 C15 117.8(5) . . ?
C17 C16 C20 117.0(5) . . ?
C15 C16 C20 125.1(5) . . ?
C37 C36 C35 117.1(4) . . ?
C40 C36 C37 117.2(4) . . ?
C40 C36 C35 125.7(5) . . ?
C4 C5 C6 119.9(4) . . ?
C10 C5 C6 123.5(5) . . ?
C10 C5 C4 116.6(4) . . ?
C24 C25 C26 119.1(4) . . ?
C28 C25 C26 123.8(5) . . ?
C28 C25 C24 117.1(5) . . ?
C25 C24 C23 119.4(5) . . ?
C31 C24 C25 119.6(5) . . ?
C31 C24 C23 121.0(5) . . ?
C5 C4 C3 118.3(4) . . ?
C7 C4 C5 121.1(5) . . ?
C7 C4 C3 120.6(5) . . ?
O1 C21 C26 122.0(4) . . ?
O1 C21 C22 117.9(4) . . ?
C22 C21 C26 120.0(5) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 C4 122.5(5) . . ?
C2 C3 H3 118.7 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(5) . . ?
C3 C2 H2 119.6 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 120.9(6) . . ?
C9 C10 H10 119.5 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.5(5) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34 119.9 . . ?
C36 C35 Br1 119.3(4) . . ?
C34 C35 Br1 119.1(4) . . ?
C34 C35 C36 121.6(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
N2 C18 H18 118.0 . . ?
N2 C18 C19 123.9(5) . . ?
C19 C18 H18 118.0 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.9(5) . . ?
C20 C19 H19 120.6 . . ?
C16 C20 H20 120.0 . . ?
C19 C20 C16 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C25 C28 H28 119.2 . . ?
C29 C28 C25 121.6(5) . . ?
C29 C28 H28 119.2 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C36 C40 H40 119.8 . . ?
C39 C40 C36 120.5(5) . . ?
C39 C40 H40 119.8 . . ?
N4 C38 H38 118.8 . . ?
N4 C38 C39 122.3(5) . . ?
C39 C38 H38 118.8 . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.7(5) . . ?
C22 C23 H23 119.2 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(5) . . ?
C9 C8 H8 120.3 . . ?
C4 C7 H7 119.9 . . ?
C8 C7 C4 120.3(6) . . ?
C8 C7 H7 119.9 . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C24 C31 H31 119.0 . . ?
C30 C31 C24 122.0(6) . . ?
C30 C31 H31 119.0 . . ?
C10 C9 C8 121.8(5) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C31 C30 H30 120.6 . . ?
C31 C30 C29 118.8(5) . . ?
C29 C30 H30 120.6 . . ?
C28 C29 C30 120.9(6) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
F2 C43 S2 111.7(5) . . ?
F3 C43 S2 110.5(6) . . ?
F3 C43 F2 106.2(6) . . ?
F1 C43 S2 111.6(5) . . ?
F1 C43 F2 107.6(7) . . ?
F1 C43 F3 109.2(7) . . ?
F5 C42 S1 109.4(6) . . ?
F5 C42 F4 107.0(8) . . ?
F4 C42 S1 111.3(6) . . ?
F6 C42 S1 113.0(7) . . ?
F6 C42 F5 107.8(8) . . ?
F6 C42 F4 108.1(8) . . ?
Cl2 C41 H41A 108.5 . . ?
Cl2 C41 H41B 108.5 . . ?
Cl1 C41 Cl2 114.9(6) . . ?
Cl1 C41 H41A 108.5 . . ?
Cl1 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?

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
Br2 C15 C16 C17 -178.6(3) . . . . ?
Br2 C15 C16 C20 1.1(7) . . . . ?
Br2 C15 C14 C13 178.2(4) . . . . ?
Fe1 O2 C1 C6 5.7(7) . . . . ?
Fe1 O2 C1 C2 -176.9(3) . . . . ?
Fe1 O1 C21 C26 9.9(8) . . . . ?
Fe1 O1 C21 C22 -171.7(4) . . . . ?
Fe1 N1 C32 C37 -2.1(5) . . . . ?
Fe1 N1 C32 C33 177.4(4) . . . . ?
Fe1 N1 C27 C26 -0.7(7) . . . . ?
Fe1 N3 C12 C17 0.0(5) . . . . ?
Fe1 N3 C12 C13 -179.8(4) . . . . ?
Fe1 N3 C11 C6 0.4(7) . . . . ?
Fe1 N4 C37 C32 3.1(5) . . . . ?
Fe1 N4 C37 C36 -176.3(4) . . . . ?
Fe1 N4 C38 C39 175.5(4) . . . . ?
Fe1 N2 C17 C12 1.8(5) . . . . ?
Fe1 N2 C17 C16 -178.6(3) . . . . ?
Fe1 N2 C18 C19 177.7(4) . . . . ?
O2 C1 C2 C3 -179.3(5) . . . . ?
O1 C21 C22 C23 -177.9(5) . . . . ?
N1 C32 C37 N4 -0.7(6) . . . . ?
N1 C32 C37 C36 178.7(4) . . . . ?
N1 C32 C33 C34 -179.8(5) . . . . ?
N1 C27 C26 C25 179.5(4) . . . . ?
N1 C27 C26 C21 -1.4(8) . . . . ?
N3 C12 C13 C14 -179.6(5) . . . . ?
N4 C37 C36 C35 -179.7(4) . . . . ?
N4 C37 C36 C40 1.1(7) . . . . ?
N4 C38 C39 C40 -0.5(9) . . . . ?
N2 C17 C12 N3 -1.2(6) . . . . ?
N2 C17 C12 C13 178.6(4) . . . . ?
N2 C17 C16 C15 -179.0(4) . . . . ?
N2 C17 C16 C20 1.4(7) . . . . ?
N2 C18 C19 C20 -0.2(9) . . . . ?
C32 N1 C27 C26 -177.7(5) . . . . ?
C32 C37 C36 C35 1.0(7) . . . . ?
C32 C37 C36 C40 -178.2(5) . . . . ?
C32 C33 C34 C35 1.4(8) . . . . ?
O5 S2 N5 S1 -25.0(5) . . . . ?
O5 S2 C43 F2 65.8(6) . . . . ?
O5 S2 C43 F3 -52.2(6) . . . . ?
O5 S2 C43 F1 -173.8(6) . . . . ?
C37 N4 C38 C39 0.8(8) . . . . ?
C37 C32 C33 C34 -0.4(7) . . . . ?
C37 C36 C35 Br1 -179.5(4) . . . . ?
C37 C36 C35 C34 0.1(7) . . . . ?
C37 C36 C40 C39 -0.9(8) . . . . ?
C17 N2 C18 C19 1.8(8) . . . . ?
C17 C12 C13 C14 0.6(7) . . . . ?
C17 C16 C20 C19 0.2(8) . . . . ?
O4 S1 N5 S2 -2.4(6) . . . . ?
O4 S1 C42 F5 -60.5(7) . . . . ?
O4 S1 C42 F4 -178.5(6) . . . . ?
O4 S1 C42 F6 59.6(8) . . . . ?
C6 C1 C2 C3 -1.8(8) . . . . ?
C6 C5 C4 C3 -0.5(7) . . . . ?
C6 C5 C4 C7 -179.0(5) . . . . ?
C6 C5 C10 C9 179.5(5) . . . . ?
C12 N3 C11 C6 -176.6(4) . . . . ?
C12 C17 C16 C15 0.5(7) . . . . ?
C12 C17 C16 C20 -179.1(4) . . . . ?
C12 C13 C14 C15 0.1(8) . . . . ?
O3 S1 N5 S2 -140.8(4) . . . . ?
O3 S1 C42 F5 62.9(8) . . . . ?
O3 S1 C42 F4 -55.0(7) . . . . ?
O3 S1 C42 F6 -177.0(7) . . . . ?
C11 N3 C12 C17 177.2(4) . . . . ?
C11 N3 C12 C13 -2.5(7) . . . . ?
C11 C6 C1 O2 0.2(7) . . . . ?
C11 C6 C1 C2 -177.1(5) . . . . ?
C11 C6 C5 C4 178.3(4) . . . . ?
C11 C6 C5 C10 -0.8(7) . . . . ?
C27 N1 C32 C37 175.1(4) . . . . ?
C27 N1 C32 C33 -5.4(7) . . . . ?
C27 C26 C25 C24 -179.4(5) . . . . ?
C27 C26 C25 C28 1.3(8) . . . . ?
C27 C26 C21 O1 -2.6(8) . . . . ?
C27 C26 C21 C22 179.1(5) . . . . ?
C1 C6 C11 N3 -3.0(8) . . . . ?
C1 C6 C5 C4 -0.6(7) . . . . ?
C1 C6 C5 C10 -179.6(5) . . . . ?
N5 S1 C42 F5 176.0(6) . . . . ?
N5 S1 C42 F4 58.0(7) . . . . ?
N5 S1 C42 F6 -63.9(8) . . . . ?
N5 S2 C43 F2 -56.5(6) . . . . ?
N5 S2 C43 F3 -174.5(5) . . . . ?
N5 S2 C43 F1 63.9(7) . . . . ?
C26 C25 C24 C23 0.2(7) . . . . ?
C26 C25 C24 C31 -178.8(5) . . . . ?
C26 C25 C28 C29 178.9(5) . . . . ?
C26 C21 C22 C23 0.5(8) . . . . ?
C15 C16 C20 C19 -179.4(5) . . . . ?
C16 C17 C12 N3 179.3(4) . . . . ?
C16 C17 C12 C13 -0.9(7) . . . . ?
C16 C15 C14 C13 -0.5(8) . . . . ?
C36 C40 C39 C38 0.6(9) . . . . ?
C5 C6 C11 N3 178.2(4) . . . . ?
C5 C6 C1 O2 179.0(4) . . . . ?
C5 C6 C1 C2 1.7(7) . . . . ?
C5 C4 C3 C2 0.5(8) . . . . ?
C5 C4 C7 C8 -0.8(8) . . . . ?
C5 C10 C9 C8 -0.2(9) . . . . ?
C25 C26 C21 O1 176.5(4) . . . . ?
C25 C26 C21 C22 -1.8(7) . . . . ?
C25 C24 C23 C22 -1.5(8) . . . . ?
C25 C24 C31 C30 -0.9(9) . . . . ?
C25 C28 C29 C30 0.6(10) . . . . ?
C24 C25 C28 C29 -0.3(8) . . . . ?
C24 C31 C30 C29 1.2(10) . . . . ?
C4 C5 C10 C9 0.4(8) . . . . ?
C4 C3 C2 C1 0.7(8) . . . . ?
C21 C26 C25 C24 1.4(7) . . . . ?
C21 C26 C25 C28 -177.8(5) . . . . ?
C21 C22 C23 C24 1.2(9) . . . . ?
C3 C4 C7 C8 -179.3(5) . . . . ?
C10 C5 C4 C3 178.6(5) . . . . ?
C10 C5 C4 C7 0.1(7) . . . . ?
O6 S2 N5 S1 -162.0(4) . . . . ?
O6 S2 C43 F2 -168.6(5) . . . . ?
O6 S2 C43 F3 73.5(6) . . . . ?
O6 S2 C43 F1 -48.1(7) . . . . ?
C33 C32 C37 N4 179.8(4) . . . . ?
C33 C32 C37 C36 -0.8(7) . . . . ?
C33 C34 C35 Br1 178.3(4) . . . . ?
C33 C34 C35 C36 -1.2(8) . . . . ?
C35 C36 C40 C39 -180.0(5) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C14 C15 C16 C20 179.8(5) . . . . ?
C18 N2 C17 C12 178.1(4) . . . . ?
C18 N2 C17 C16 -2.3(7) . . . . ?
C18 C19 C20 C16 -0.8(9) . . . . ?
C28 C25 C24 C23 179.5(5) . . . . ?
C28 C25 C24 C31 0.4(8) . . . . ?
C40 C36 C35 Br1 -0.4(7) . . . . ?
C40 C36 C35 C34 179.2(5) . . . . ?
C38 N4 C37 C32 178.3(4) . . . . ?
C38 N4 C37 C36 -1.1(7) . . . . ?
C23 C24 C31 C30 -180.0(6) . . . . ?
C7 C4 C3 C2 179.0(5) . . . . ?
C7 C8 C9 C10 -0.6(9) . . . . ?
C31 C24 C23 C22 177.5(6) . . . . ?
C31 C30 C29 C28 -1.1(10) . . . . ?
C9 C8 C7 C4 1.1(9) . . . . ?
C43 S2 N5 S1 89.0(5) . . . . ?
C42 S1 N5 S2 111.8(5) . . . . ?

_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_OTfdesol@150K
_database_code_depnum_ccdc_archive 'CCDC 2367596'
loop_
_audit_author_name
_audit_author_address
'Xinli Liu'
;Nanjing University
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_audit_creation_date             2024-07-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 Br2 Fe N4 O2, C F3 O3 S, 0.605(H2 O)'
_chemical_formula_sum            'C41 H25.19 Br2 F3 Fe N4 O5.60 S'
_chemical_formula_weight         968.17
_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 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   12.0862(18)
_cell_length_b                   12.2200(17)
_cell_length_c                   13.5092(19)
_cell_angle_alpha                107.475(5)
_cell_angle_beta                 90.727(6)
_cell_angle_gamma                102.509(6)
_cell_volume                     1851.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9383
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      54.19
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.627
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    4.673
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4994
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1148 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.6653.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33272
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.595
_diffrn_reflns_theta_min         2.994
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5756
_reflns_number_total             6800
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         6800
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+1.8692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1231
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 S1-O3 \\sim S1A-O3A
 with sigma of 0.02
 S1-O4 \\sim S1A-O4A
 with sigma of 0.02
 S1-O5 \\sim S1A-O5A
 with sigma of 0.02
 F1-C41 \\sim F1A-C41A
 with sigma of 0.02
 F2-C41 \\sim F2A-C41A
 with sigma of 0.02
 F3-C41 \\sim F3A-C41A
 with sigma of 0.02
 S1-F1 \\sim S1A-F1A
 with sigma of 0.04
 S1-F2 \\sim S1A-F2A
 with sigma of 0.04
 S1-F3 \\sim S1A-F3A
 with sigma of 0.04
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 O3-O5 \\sim O3A-O5A
 with sigma of 0.04
 O3-C41 \\sim O3A-C41A
 with sigma of 0.04
 O4-O5 \\sim O4A-O5A
 with sigma of 0.04
 O4-C41 \\sim O4A-C41A
 with sigma of 0.04
 O5-C41 \\sim O5A-C41A
 with sigma of 0.04
 S1-C41 \\sim S1A-C41A
 with sigma of 0.01
 S1-O4 \\sim S1-O3 \\sim S1-O5 \\sim S1A-O4A \\sim S1A-O5A \\sim S1A-O3A
 with sigma of 0.01
 F2-C41 \\sim F3-C41 \\sim F1-C41 \\sim F1A-C41A \\sim F2A-C41A \\sim F3A-C41A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim S1 \\sim O3 \\sim O4 \\sim O5 \\sim C41 \\sim F2 \\sim F3 \\sim C41A
\\sim F1A \\sim F2A \\sim S1A \\sim F3A \\sim O4A \\sim O5A \\sim O3A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(O4A)=Sof(S1A)=Sof(C41A)=Sof(O5A)=Sof(O3A)=Sof(F2A)=Sof(F3A)=Sof(F1A)=1-
 FVAR(1)
 Sof(S1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(C41)=FVAR(1)
 Sof(O6)=Sof(H6A)=Sof(H6B)=FVAR(2)
5.a Riding coordinates:
 O6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C27(H27), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.84599(4) 0.97546(4) 0.02752(3) 0.05004(14) Uani 1 1 d . . . . .
Br2 Br 0.39126(4) 0.97809(4) 0.72915(3) 0.05718(15) Uani 1 1 d . . . . .
Fe03 Fe 0.51980(4) 0.57215(4) 0.26404(3) 0.03078(13) Uani 1 1 d . . . . .
O1 O 0.6051(2) 0.4518(2) 0.22493(17) 0.0373(5) Uani 1 1 d . . . . .
O2 O 0.3747(2) 0.4631(2) 0.24162(18) 0.0397(5) Uani 1 1 d . . . . .
N1 N 0.6630(2) 0.7026(2) 0.2495(2) 0.0325(6) Uani 1 1 d . . . . .
N2 N 0.4764(2) 0.5997(2) 0.1228(2) 0.0323(6) Uani 1 1 d . . . . .
N3 N 0.4474(3) 0.7137(3) 0.3521(2) 0.0378(6) Uani 1 1 d . . . . .
N4 N 0.5725(2) 0.5936(2) 0.41909(19) 0.0308(6) Uani 1 1 d . . . . .
C1 C 0.3862(4) 0.7708(4) 0.3123(3) 0.0506(10) Uani 1 1 d . . . . .
H1 H 0.374390 0.750673 0.238757 0.061 Uiso 1 1 calc R U . . .
C2 C 0.3386(5) 0.8595(4) 0.3747(3) 0.0663(13) Uani 1 1 d . . . . .
H2 H 0.294198 0.897650 0.343615 0.080 Uiso 1 1 calc R U . . .
C3 C 0.3559(4) 0.8909(4) 0.4800(3) 0.0577(11) Uani 1 1 d . . . . .
H3 H 0.324573 0.951967 0.522766 0.069 Uiso 1 1 calc R U . . .
C4 C 0.4207(3) 0.8327(3) 0.5258(3) 0.0405(8) Uani 1 1 d . . . . .
C5 C 0.4438(3) 0.8556(3) 0.6331(3) 0.0397(8) Uani 1 1 d . . . . .
C6 C 0.5041(3) 0.7926(3) 0.6708(3) 0.0379(8) Uani 1 1 d . . . . .
H6 H 0.517295 0.809386 0.743847 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5473(3) 0.7025(3) 0.6022(2) 0.0344(7) Uani 1 1 d . . . . .
H7 H 0.588381 0.658541 0.629617 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5306(3) 0.6779(3) 0.4968(2) 0.0310(7) Uani 1 1 d . . . . .
C9 C 0.4651(3) 0.7422(3) 0.4577(3) 0.0342(7) Uani 1 1 d . . . . .
C10 C 0.6480(3) 0.5429(3) 0.4478(2) 0.0323(7) Uani 1 1 d . . . . .
H10 H 0.668169 0.565148 0.520472 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7024(3) 0.4592(3) 0.3831(3) 0.0334(7) Uani 1 1 d . . . . .
C12 C 0.7818(3) 0.4127(3) 0.4321(3) 0.0389(8) Uani 1 1 d . . . . .
C13 C 0.8099(4) 0.4490(4) 0.5402(3) 0.0571(11) Uani 1 1 d . . . . .
H13 H 0.777936 0.508266 0.584767 0.068 Uiso 1 1 calc R U . . .
C14 C 0.8835(5) 0.3995(5) 0.5823(4) 0.0767(16) Uani 1 1 d . . . . .
H14 H 0.900615 0.424503 0.655594 0.092 Uiso 1 1 calc R U . . .
C15 C 0.9327(5) 0.3137(5) 0.5190(4) 0.0769(15) Uani 1 1 d . . . . .
H15 H 0.984537 0.281616 0.548821 0.092 Uiso 1 1 calc R U . . .
C16 C 0.9069(4) 0.2761(4) 0.4154(4) 0.0648(12) Uani 1 1 d . . . . .
H16 H 0.939773 0.216456 0.372520 0.078 Uiso 1 1 calc R U . . .
C17 C 0.8312(3) 0.3245(3) 0.3693(3) 0.0444(8) Uani 1 1 d . . . . .
C18 C 0.8037(3) 0.2846(3) 0.2594(3) 0.0444(8) Uani 1 1 d . . . . .
H18 H 0.837683 0.225545 0.217098 0.053 Uiso 1 1 calc R U . . .
C19 C 0.7309(3) 0.3278(3) 0.2134(3) 0.0401(8) Uani 1 1 d . . . . .
H19 H 0.714978 0.299140 0.139922 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6779(3) 0.4162(3) 0.2743(2) 0.0336(7) Uani 1 1 d . . . . .
C21 C 0.7554(3) 0.7499(3) 0.3168(3) 0.0414(8) Uani 1 1 d . . . . .
H21 H 0.759629 0.724463 0.376341 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8459(3) 0.8351(3) 0.3030(3) 0.0463(9) Uani 1 1 d . . . . .
H22 H 0.910154 0.866827 0.352558 0.056 Uiso 1 1 calc R U . . .
C23 C 0.8418(3) 0.8727(3) 0.2182(3) 0.0416(8) Uani 1 1 d . . . . .
H23 H 0.902934 0.931216 0.208756 0.050 Uiso 1 1 calc R U . . .
C24 C 0.7465(3) 0.8246(3) 0.1442(2) 0.0332(7) Uani 1 1 d . . . . .
C25 C 0.7318(3) 0.8575(3) 0.0540(3) 0.0367(7) Uani 1 1 d . . . . .
C26 C 0.6375(3) 0.8039(3) -0.0144(3) 0.0410(8) Uani 1 1 d . . . . .
H26 H 0.630520 0.825204 -0.075882 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5508(3) 0.7177(3) 0.0052(2) 0.0384(8) Uani 1 1 d . . . . .
H27 H 0.485795 0.681877 -0.043207 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5582(3) 0.6843(3) 0.0929(2) 0.0314(7) Uani 1 1 d . . . . .
C29 C 0.6578(3) 0.7383(3) 0.1636(2) 0.0301(6) Uani 1 1 d . . . . .
C30 C 0.3773(3) 0.5540(3) 0.0679(2) 0.0346(7) Uani 1 1 d . . . . .
H30 H 0.367586 0.577550 0.008110 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2835(3) 0.4737(3) 0.0880(2) 0.0328(7) Uani 1 1 d . . . . .
C32 C 0.1812(3) 0.4308(3) 0.0147(3) 0.0352(7) Uani 1 1 d . . . . .
C33 C 0.1713(3) 0.4623(3) -0.0760(3) 0.0409(8) Uani 1 1 d . . . . .
H33 H 0.234056 0.514005 -0.092295 0.049 Uiso 1 1 calc R U . . .
C34 C 0.0737(3) 0.4207(4) -0.1424(3) 0.0492(9) Uani 1 1 d . . . . .
H34 H 0.069424 0.444522 -0.202811 0.059 Uiso 1 1 calc R U . . .
C35 C -0.0199(3) 0.3427(4) -0.1206(3) 0.0536(10) Uani 1 1 d . . . . .
H35 H -0.087575 0.314004 -0.166133 0.064 Uiso 1 1 calc R U . . .
C36 C -0.0129(3) 0.3088(4) -0.0343(3) 0.0506(10) Uani 1 1 d . . . . .
H36 H -0.075849 0.255601 -0.020094 0.061 Uiso 1 1 calc R U . . .
C37 C 0.0870(3) 0.3516(3) 0.0352(3) 0.0403(8) Uani 1 1 d . . . . .
C38 C 0.0936(3) 0.3142(3) 0.1251(3) 0.0441(8) Uani 1 1 d . . . . .
H38 H 0.030044 0.260895 0.138374 0.053 Uiso 1 1 calc R U . . .
C39 C 0.1886(3) 0.3529(3) 0.1922(3) 0.0432(8) Uani 1 1 d . . . . .
H39 H 0.190354 0.326475 0.251382 0.052 Uiso 1 1 calc R U . . .
C40 C 0.2852(3) 0.4324(3) 0.1750(3) 0.0361(7) Uani 1 1 d . . . . .
S1 S 0.8429(2) 0.9367(2) 0.74493(19) 0.0418(7) Uani 0.610(4) 1 d D U P A 1
F1 F 0.9274(7) 0.9359(11) 0.5648(9) 0.064(3) Uani 0.610(4) 1 d D U P A 1
F2 F 0.8266(14) 0.7692(7) 0.5648(9) 0.0487(19) Uani 0.610(4) 1 d D U P A 1
F3 F 0.7436(10) 0.9060(13) 0.5615(11) 0.048(2) Uani 0.610(4) 1 d D U P A 1
O3 O 0.8449(13) 1.0601(9) 0.7706(12) 0.057(3) Uani 0.610(4) 1 d D U P A 1
O4 O 0.9435(11) 0.9000(15) 0.7682(12) 0.047(3) Uani 0.610(4) 1 d D U P A 1
O5 O 0.7388(9) 0.8680(7) 0.7675(10) 0.050(2) Uani 0.610(4) 1 d D U P A 1
C41 C 0.8366(9) 0.8887(9) 0.6118(11) 0.044(3) Uani 0.610(4) 1 d D U P A 1
O6 O 0.6889(5) 1.1713(6) 0.9045(5) 0.084(3) Uani 0.605(11) 1 d . . P . .
H6A H 0.622891 1.129501 0.873743 0.125 Uiso 0.605(11) 1 d R U P . .
H6B H 0.737551 1.134531 0.870363 0.125 Uiso 0.605(11) 1 d R U P . .
O4A O 0.9567(9) 0.9310(16) 0.5775(16) 0.043(3) Uani 0.390(4) 1 d D U P A 2
S1A S 0.8426(4) 0.8783(4) 0.5920(4) 0.0359(10) Uani 0.390(4) 1 d D U P A 2
C41A C 0.8439(12) 0.9385(13) 0.7240(13) 0.041(3) Uani 0.390(4) 1 d D U P A 2
O5A O 0.7580(19) 0.919(3) 0.546(2) 0.047(4) Uani 0.390(4) 1 d D U P A 2
O3A O 0.816(3) 0.7554(11) 0.5835(19) 0.049(4) Uani 0.390(4) 1 d D U P A 2
F2A F 0.8725(16) 1.0609(12) 0.7598(18) 0.066(4) Uani 0.390(4) 1 d D U P A 2
F3A F 0.7420(12) 0.9093(11) 0.7669(13) 0.062(3) Uani 0.390(4) 1 d D U P A 2
F1A F 0.9251(16) 0.917(2) 0.7851(15) 0.053(3) Uani 0.390(4) 1 d D U 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
Br1 C25 1.890(3) . ?
Br2 C5 1.896(3) . ?
Fe03 O1 1.926(2) . ?
Fe03 O2 1.916(2) . ?
Fe03 N1 2.139(3) . ?
Fe03 N2 2.113(3) . ?
Fe03 N3 2.149(3) . ?
Fe03 N4 2.104(3) . ?
O1 C20 1.316(4) . ?
O2 C40 1.312(4) . ?
N1 C21 1.337(4) . ?
N1 C29 1.362(4) . ?
N2 C28 1.424(4) . ?
N2 C30 1.318(4) . ?
N3 C1 1.328(5) . ?
N3 C9 1.365(4) . ?
N4 C8 1.418(4) . ?
N4 C10 1.321(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.396(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.358(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(5) . ?
C4 C5 1.404(5) . ?
C4 C9 1.420(5) . ?
C5 C6 1.361(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.410(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(5) . ?
C8 C9 1.426(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.419(4) . ?
C11 C12 1.458(5) . ?
C11 C20 1.408(5) . ?
C12 C13 1.406(5) . ?
C12 C17 1.408(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.344(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.420(6) . ?
C17 C18 1.426(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.350(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.427(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.359(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.412(5) . ?
C24 C25 1.414(5) . ?
C24 C29 1.420(4) . ?
C25 C26 1.366(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.405(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(5) . ?
C28 C29 1.430(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.416(5) . ?
C31 C32 1.469(5) . ?
C31 C40 1.413(5) . ?
C32 C33 1.402(5) . ?
C32 C37 1.416(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.408(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.358(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.419(5) . ?
C37 C38 1.427(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.357(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.418(5) . ?
S1 O3 1.437(9) . ?
S1 O4 1.446(9) . ?
S1 O5 1.444(8) . ?
S1 C41 1.711(13) . ?
F1 C41 1.380(10) . ?
F2 C41 1.384(10) . ?
F3 C41 1.393(10) . ?
O6 H6A 0.8699 . ?
O6 H6B 0.8703 . ?
O4A S1A 1.433(10) . ?
S1A C41A 1.711(14) . ?
S1A O5A 1.438(10) . ?
S1A O3A 1.435(10) . ?
C41A F2A 1.388(11) . ?
C41A F3A 1.390(11) . ?
C41A F1A 1.390(11) . ?

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 Fe03 N1 91.12(10) . . ?
O1 Fe03 N2 104.76(10) . . ?
O1 Fe03 N3 163.14(10) . . ?
O1 Fe03 N4 86.43(10) . . ?
O2 Fe03 O1 94.69(11) . . ?
O2 Fe03 N1 163.23(10) . . ?
O2 Fe03 N2 86.49(10) . . ?
O2 Fe03 N3 90.98(11) . . ?
O2 Fe03 N4 102.99(10) . . ?
N1 Fe03 N3 87.91(11) . . ?
N2 Fe03 N1 76.81(10) . . ?
N2 Fe03 N3 91.41(11) . . ?
N4 Fe03 N1 93.05(10) . . ?
N4 Fe03 N2 164.85(10) . . ?
N4 Fe03 N3 76.82(10) . . ?
C20 O1 Fe03 135.1(2) . . ?
C40 O2 Fe03 135.7(2) . . ?
C21 N1 Fe03 125.4(2) . . ?
C21 N1 C29 118.6(3) . . ?
C29 N1 Fe03 116.0(2) . . ?
C28 N2 Fe03 115.6(2) . . ?
C30 N2 Fe03 125.1(2) . . ?
C30 N2 C28 119.0(3) . . ?
C1 N3 Fe03 125.6(2) . . ?
C1 N3 C9 119.3(3) . . ?
C9 N3 Fe03 115.1(2) . . ?
C8 N4 Fe03 116.0(2) . . ?
C10 N4 Fe03 125.0(2) . . ?
C10 N4 C8 118.7(3) . . ?
N3 C1 H1 118.8 . . ?
N3 C1 C2 122.3(4) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C9 117.4(3) . . ?
C5 C4 C3 125.5(3) . . ?
C5 C4 C9 117.1(3) . . ?
C4 C5 Br2 119.7(3) . . ?
C6 C5 Br2 118.6(3) . . ?
C6 C5 C4 121.7(3) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
N4 C8 C9 114.6(3) . . ?
C7 C8 N4 126.9(3) . . ?
C7 C8 C9 118.6(3) . . ?
N3 C9 C4 121.4(3) . . ?
N3 C9 C8 117.3(3) . . ?
C4 C9 C8 121.3(3) . . ?
N4 C10 H10 116.1 . . ?
N4 C10 C11 127.8(3) . . ?
C11 C10 H10 116.1 . . ?
C10 C11 C12 118.5(3) . . ?
C20 C11 C10 121.9(3) . . ?
C20 C11 C12 119.6(3) . . ?
C13 C12 C11 123.5(3) . . ?
C13 C12 C17 117.5(3) . . ?
C17 C12 C11 119.0(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.9(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(4) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 120.0(4) . . ?
C12 C17 C18 119.1(3) . . ?
C16 C17 C18 120.9(3) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(3) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
O1 C20 C11 123.0(3) . . ?
O1 C20 C19 117.4(3) . . ?
C11 C20 C19 119.5(3) . . ?
N1 C21 H21 118.7 . . ?
N1 C21 C22 122.6(3) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 125.2(3) . . ?
C23 C24 C29 117.1(3) . . ?
C25 C24 C29 117.7(3) . . ?
C24 C25 Br1 119.0(3) . . ?
C26 C25 Br1 120.1(3) . . ?
C26 C25 C24 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.4 . . ?
N2 C28 C29 114.7(3) . . ?
C27 C28 N2 127.1(3) . . ?
C27 C28 C29 118.2(3) . . ?
N1 C29 C24 122.1(3) . . ?
N1 C29 C28 116.8(3) . . ?
C24 C29 C28 121.1(3) . . ?
N2 C30 H30 116.3 . . ?
N2 C30 C31 127.4(3) . . ?
C31 C30 H30 116.3 . . ?
C30 C31 C32 118.6(3) . . ?
C40 C31 C30 122.5(3) . . ?
C40 C31 C32 118.9(3) . . ?
C33 C32 C31 124.0(3) . . ?
C33 C32 C37 117.3(3) . . ?
C37 C32 C31 118.7(3) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.1(3) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.1(4) . . ?
C37 C36 H36 119.5 . . ?
C32 C37 C36 119.9(3) . . ?
C32 C37 C38 119.7(3) . . ?
C36 C37 C38 120.5(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.5(3) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(3) . . ?
C40 C39 H39 119.6 . . ?
O2 C40 C31 122.5(3) . . ?
O2 C40 C39 117.2(3) . . ?
C31 C40 C39 120.3(3) . . ?
O3 S1 O4 119.8(9) . . ?
O3 S1 O5 113.3(7) . . ?
O3 S1 C41 104.3(7) . . ?
O4 S1 C41 99.4(8) . . ?
O5 S1 O4 113.7(9) . . ?
O5 S1 C41 103.2(6) . . ?
F1 C41 S1 117.6(10) . . ?
F1 C41 F2 101.1(10) . . ?
F1 C41 F3 103.0(11) . . ?
F2 C41 S1 116.7(9) . . ?
F2 C41 F3 100.8(12) . . ?
F3 C41 S1 115.2(9) . . ?
H6A O6 H6B 104.5 . . ?
O4A S1A C41A 99.6(10) . . ?
O4A S1A O5A 113.4(13) . . ?
O4A S1A O3A 117.7(14) . . ?
O5A S1A C41A 106.5(13) . . ?
O3A S1A C41A 99.9(11) . . ?
O3A S1A O5A 116.4(16) . . ?
F2A C41A S1A 114.7(12) . . ?
F2A C41A F3A 103.7(14) . . ?
F2A C41A F1A 98.8(15) . . ?
F3A C41A S1A 115.9(12) . . ?
F3A C41A F1A 104.7(14) . . ?
F1A C41A S1A 116.9(14) . . ?

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
Br1 C25 C26 C27 -178.8(3) . . . . ?
Br2 C5 C6 C7 -178.5(2) . . . . ?
Fe03 O1 C20 C11 7.0(5) . . . . ?
Fe03 O1 C20 C19 -174.7(2) . . . . ?
Fe03 O2 C40 C31 6.8(5) . . . . ?
Fe03 O2 C40 C39 -174.3(2) . . . . ?
Fe03 N1 C21 C22 -179.8(3) . . . . ?
Fe03 N1 C29 C24 179.7(2) . . . . ?
Fe03 N1 C29 C28 -0.5(3) . . . . ?
Fe03 N2 C28 C27 179.7(3) . . . . ?
Fe03 N2 C28 C29 -0.2(3) . . . . ?
Fe03 N2 C30 C31 -3.8(5) . . . . ?
Fe03 N3 C1 C2 177.8(4) . . . . ?
Fe03 N3 C9 C4 -179.0(3) . . . . ?
Fe03 N3 C9 C8 1.3(4) . . . . ?
Fe03 N4 C8 C7 176.0(3) . . . . ?
Fe03 N4 C8 C9 -4.5(3) . . . . ?
Fe03 N4 C10 C11 -4.7(5) . . . . ?
N1 C21 C22 C23 -0.1(6) . . . . ?
N2 C28 C29 N1 0.4(4) . . . . ?
N2 C28 C29 C24 -179.8(3) . . . . ?
N2 C30 C31 C32 -178.3(3) . . . . ?
N2 C30 C31 C40 1.0(5) . . . . ?
N3 C1 C2 C3 1.0(8) . . . . ?
N4 C8 C9 N3 2.0(4) . . . . ?
N4 C8 C9 C4 -177.7(3) . . . . ?
N4 C10 C11 C12 -178.7(3) . . . . ?
N4 C10 C11 C20 -1.8(5) . . . . ?
C1 N3 C9 C4 -0.8(5) . . . . ?
C1 N3 C9 C8 179.5(3) . . . . ?
C1 C2 C3 C4 -0.9(8) . . . . ?
C2 C3 C4 C5 -179.2(5) . . . . ?
C2 C3 C4 C9 0.0(7) . . . . ?
C3 C4 C5 Br2 -2.7(5) . . . . ?
C3 C4 C5 C6 177.9(4) . . . . ?
C3 C4 C9 N3 0.9(5) . . . . ?
C3 C4 C9 C8 -179.4(3) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C5 C4 C9 N3 -179.9(3) . . . . ?
C5 C4 C9 C8 -0.2(5) . . . . ?
C5 C6 C7 C8 0.8(5) . . . . ?
C6 C7 C8 N4 177.3(3) . . . . ?
C6 C7 C8 C9 -2.2(5) . . . . ?
C7 C8 C9 N3 -178.4(3) . . . . ?
C7 C8 C9 C4 1.9(5) . . . . ?
C8 N4 C10 C11 -178.4(3) . . . . ?
C9 N3 C1 C2 -0.2(6) . . . . ?
C9 C4 C5 Br2 178.2(3) . . . . ?
C9 C4 C5 C6 -1.3(5) . . . . ?
C10 N4 C8 C7 -9.8(5) . . . . ?
C10 N4 C8 C9 169.8(3) . . . . ?
C10 C11 C12 C13 -2.0(5) . . . . ?
C10 C11 C12 C17 176.3(3) . . . . ?
C10 C11 C20 O1 1.3(5) . . . . ?
C10 C11 C20 C19 -176.9(3) . . . . ?
C11 C12 C13 C14 178.3(5) . . . . ?
C11 C12 C17 C16 -178.7(4) . . . . ?
C11 C12 C17 C18 1.0(5) . . . . ?
C12 C11 C20 O1 178.2(3) . . . . ?
C12 C11 C20 C19 0.0(5) . . . . ?
C12 C13 C14 C15 0.8(9) . . . . ?
C12 C17 C18 C19 -0.5(6) . . . . ?
C13 C12 C17 C16 -0.4(6) . . . . ?
C13 C12 C17 C18 179.4(4) . . . . ?
C13 C14 C15 C16 -1.4(10) . . . . ?
C14 C15 C16 C17 1.1(9) . . . . ?
C15 C16 C17 C12 -0.2(7) . . . . ?
C15 C16 C17 C18 -179.9(5) . . . . ?
C16 C17 C18 C19 179.2(4) . . . . ?
C17 C12 C13 C14 0.1(7) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C18 C19 C20 O1 -177.9(3) . . . . ?
C18 C19 C20 C11 0.5(5) . . . . ?
C20 C11 C12 C13 -179.0(4) . . . . ?
C20 C11 C12 C17 -0.7(5) . . . . ?
C21 N1 C29 C24 -0.7(5) . . . . ?
C21 N1 C29 C28 179.1(3) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C22 C23 C24 C25 179.1(3) . . . . ?
C22 C23 C24 C29 0.5(5) . . . . ?
C23 C24 C25 Br1 -0.4(5) . . . . ?
C23 C24 C25 C26 178.5(3) . . . . ?
C23 C24 C29 N1 0.1(5) . . . . ?
C23 C24 C29 C28 -179.7(3) . . . . ?
C24 C25 C26 C27 2.3(5) . . . . ?
C25 C24 C29 N1 -178.6(3) . . . . ?
C25 C24 C29 C28 1.6(4) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C27 C28 N2 179.1(3) . . . . ?
C26 C27 C28 C29 -1.0(5) . . . . ?
C27 C28 C29 N1 -179.5(3) . . . . ?
C27 C28 C29 C24 0.3(5) . . . . ?
C28 N2 C30 C31 -176.7(3) . . . . ?
C29 N1 C21 C22 0.7(5) . . . . ?
C29 C24 C25 Br1 178.2(2) . . . . ?
C29 C24 C25 C26 -2.9(5) . . . . ?
C30 N2 C28 C27 -6.7(5) . . . . ?
C30 N2 C28 C29 173.4(3) . . . . ?
C30 C31 C32 C33 1.7(5) . . . . ?
C30 C31 C32 C37 -179.3(3) . . . . ?
C30 C31 C40 O2 -1.9(5) . . . . ?
C30 C31 C40 C39 179.3(3) . . . . ?
C31 C32 C33 C34 -179.6(3) . . . . ?
C31 C32 C37 C36 -180.0(3) . . . . ?
C31 C32 C37 C38 -0.7(5) . . . . ?
C32 C31 C40 O2 177.4(3) . . . . ?
C32 C31 C40 C39 -1.4(5) . . . . ?
C32 C33 C34 C35 -0.8(6) . . . . ?
C32 C37 C38 C39 0.1(5) . . . . ?
C33 C32 C37 C36 -0.9(5) . . . . ?
C33 C32 C37 C38 178.3(3) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C35 C36 C37 0.6(6) . . . . ?
C35 C36 C37 C32 -0.1(6) . . . . ?
C35 C36 C37 C38 -179.3(4) . . . . ?
C36 C37 C38 C39 179.3(4) . . . . ?
C37 C32 C33 C34 1.3(5) . . . . ?
C37 C38 C39 C40 -0.1(6) . . . . ?
C38 C39 C40 O2 -178.1(3) . . . . ?
C38 C39 C40 C31 0.7(5) . . . . ?
C40 C31 C32 C33 -177.7(3) . . . . ?
C40 C31 C32 C37 1.4(5) . . . . ?
O3 S1 C41 F1 63.4(10) . . . . ?
O3 S1 C41 F2 -176.2(10) . . . . ?
O3 S1 C41 F3 -58.3(11) . . . . ?
O4 S1 C41 F1 -60.8(10) . . . . ?
O4 S1 C41 F2 59.6(13) . . . . ?
O4 S1 C41 F3 177.5(12) . . . . ?
O5 S1 C41 F1 -178.0(9) . . . . ?
O5 S1 C41 F2 -57.6(11) . . . . ?
O5 S1 C41 F3 60.3(9) . . . . ?
O4A S1A C41A F2A 56.9(15) . . . . ?
O4A S1A C41A F3A 177.7(13) . . . . ?
O4A S1A C41A F1A -58.0(15) . . . . ?
O5A S1A C41A F2A -61.1(17) . . . . ?
O5A S1A C41A F3A 59.7(15) . . . . ?
O5A S1A C41A F1A -176.0(19) . . . . ?
O3A S1A C41A F2A 177.5(16) . . . . ?
O3A S1A C41A F3A -61.7(18) . . . . ?
O3A S1A C41A F1A 63(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_OTfdesol@150K       
;
PROBLEM: D-H Bond Without Acceptor  O6       --H6A      .     Please Check
RESPONSE: No suitable acceptor has been found.
;
