# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_scs-pakjno2
_database_code_depnum_ccdc_archive 'CCDC 2181978'
loop_
_audit_author_name
_audit_author_address
'Pankaj Kumar'
;Indian Institute of Science Education and Research, Tirupati
India
;
_audit_update_record             
;
2022-06-26 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2022-06-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H28 Fe N5 O2, C F3 O3 S'
_chemical_formula_sum            'C13 H28 F3 Fe N5 O5 S'
_chemical_formula_weight         479.31
_chemical_absolute_configuration ?
_chemical_compound_source        synthesized
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co F S O N C H'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1966(5)
_cell_length_b                   16.5801(5)
_cell_length_c                   16.2444(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.654(3)
_cell_angle_gamma                90
_cell_volume                     4287.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16268
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2650
_cell_measurement_theta_min      3.2990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37140
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.148
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 -26.00   0.50   20.00    --   -9.95 135.00  86.00   50
  2  ω    -60.00 -35.00   0.50   20.00    --   -9.95 135.00 -93.00   50
  3  ω     12.00  37.00   0.50   20.00    --   10.22-135.00-159.00   50
  4  ω     12.00  37.00   0.50   20.00    --   10.22-135.00  20.00   50
  5  ω    -58.00  -9.00   0.50   20.00    --   -9.95 125.00-180.00   98
  6  ω    -19.00  40.00   0.50   20.00    --   10.22 -99.00-180.00  118
  7  ω     -8.00  39.00   0.50   20.00    --   10.22 -99.00  60.00   94
  8  ω    -12.00  70.00   0.50   20.00    --   10.22  77.00   0.00  164
  9  ω    -50.00  22.00   0.50   20.00    --   10.22 -38.00  60.00  144
 10  ω     19.00  44.00   0.50   20.00    --   10.22  38.00-120.00   50
 11  ω    -21.00  24.00   0.50   20.00    --   10.22 -38.00-180.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0095756000
_diffrn_orient_matrix_UB_12      -0.0101809000
_diffrn_orient_matrix_UB_13      -0.0431196000
_diffrn_orient_matrix_UB_21      0.0422713000
_diffrn_orient_matrix_UB_22      0.0076785000
_diffrn_orient_matrix_UB_23      -0.0035727000
_diffrn_orient_matrix_UB_31      0.0103542000
_diffrn_orient_matrix_UB_32      -0.0408479000
_diffrn_orient_matrix_UB_33      0.0100380000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5388
_reflns_number_total             8656
_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       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.110
_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)+(0.1321P)²+0.0202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2304
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 O10A, O10, O9A, O9
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
2. Others
 Fixed Sof: O9(0.5) O3(0.7) O4A(0.5) O4(0.5) O10A(0.5) O10(0.5) O9A(0.5)
 O3A(0.3)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C2(H2A,H2B), C5(H5A,H5B), C1(H1A,H1B),
 C8(H8A,H8B), C18(H18A,H18B), C15(H15A,H15B), C13(H13A,H13B), C17(H17A,H17B),
 C19(H19A,H19B), C7(H7A,H7B), C16(H16A,H16B), C20(H20A,H20B), C14(H14A,H14B)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C22(H22A,H22B,H22C), C9(H9A,H9B,H9C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.71774(3) 0.70563(3) 1.06282(4) 0.0508(2) Uani 1 1 d . . . . .
Fe2 Fe 0.21514(3) 0.69593(3) 0.52116(3) 0.0521(2) Uani 1 1 d . . . . .
S1 S 0.49507(10) 0.98737(9) 0.73191(11) 0.0931(5) Uani 1 1 d . . . . .
S2 S -0.00172(10) 0.40559(8) 0.25209(10) 0.0899(5) Uani 1 1 d . . . . .
O6 O 0.4814(3) 1.0698(3) 0.7379(4) 0.150(2) Uani 1 1 d . . . . .
N1 N 0.5812(3) 0.7014(3) 1.0161(3) 0.0832(12) Uani 1 1 d . . . . .
N8 N 0.2604(3) 0.6964(3) 0.6577(2) 0.0840(13) Uani 1 1 d . . . . .
N9 N 0.1197(3) 0.7780(2) 0.5579(3) 0.0921(14) Uani 1 1 d . . . . .
N3 N 0.7990(2) 0.6492(2) 1.1730(2) 0.0728(10) Uani 1 1 d . . . . .
N7 N 0.2416(3) 0.5667(3) 0.5428(3) 0.1003(15) Uani 1 1 d . . . . .
O8 O -0.0359(3) 0.4663(3) 0.2930(3) 0.1193(15) Uani 1 1 d . . . . .
N2 N 0.7027(3) 0.5782(2) 1.0253(3) 0.0765(11) Uani 1 1 d . . . . .
N4 N 0.6759(3) 0.7713(2) 1.1661(3) 0.0846(12) Uani 1 1 d . . . . .
N5 N 0.8014(4) 0.7945(4) 0.9704(3) 0.0890(14) Uani 1 1 d . . . . .
O5 O 0.4475(3) 0.9478(4) 0.6555(3) 0.155(2) Uani 1 1 d . . . . .
O1 O 0.8189(4) 0.7275(4) 0.9943(4) 0.151(2) Uani 1 1 d . . . . .
N6 N 0.0989(3) 0.6434(3) 0.4483(2) 0.0857(12) Uani 1 1 d . . . . .
F4 F 0.1169(4) 0.4953(4) 0.2204(4) 0.225(3) Uani 1 1 d . . . . .
O7 O 0.5786(3) 0.9598(3) 0.7500(4) 0.160(2) Uani 1 1 d . . . . .
N10 N 0.3114(5) 0.7727(8) 0.4331(5) 0.128(2) Uani 1 1 d . . . . .
F5 F 0.0956(3) 0.4003(3) 0.1440(3) 0.180(2) Uani 1 1 d . . . . .
C3 C 0.7636(4) 0.5300(3) 1.0895(5) 0.1056(19) Uani 1 1 d . . . . .
H3A H 0.743135 0.475204 1.091108 0.127 Uiso 1 1 calc R U . . .
H3B H 0.817849 0.527944 1.072252 0.127 Uiso 1 1 calc R U . . .
F2 F 0.3612(4) 0.9568(4) 0.7922(5) 0.209(3) Uani 1 1 d . . . . .
F1 F 0.4515(4) 0.8646(3) 0.8106(4) 0.219(3) Uani 1 1 d . . . . .
F6 F 0.0145(4) 0.4927(4) 0.1295(4) 0.226(3) Uani 1 1 d . . . . .
C10 C 0.7228(5) 0.5629(5) 0.9411(4) 0.125(2) Uani 1 1 d . . . . .
H10A H 0.690647 0.598767 0.901078 0.187 Uiso 1 1 calc R U . . .
H10B H 0.709223 0.508111 0.925006 0.187 Uiso 1 1 calc R U . . .
H10C H 0.781647 0.572044 0.942719 0.187 Uiso 1 1 calc R U . . .
C26 C 0.0577(4) 0.4506(4) 0.1864(5) 0.0990(18) Uani 1 1 d . . . . .
C4 C 0.7737(4) 0.5643(3) 1.1711(4) 0.0977(17) Uani 1 1 d . . . . .
H4A H 0.815826 0.533816 1.208811 0.117 Uiso 1 1 calc R U . . .
H4B H 0.721119 0.559752 1.191235 0.117 Uiso 1 1 calc R U . . .
C6 C 0.6993(6) 0.7215(4) 1.2406(4) 0.126(2) Uani 1 1 d . . . . .
H6A H 0.660269 0.676864 1.238078 0.151 Uiso 1 1 calc R U . . .
H6B H 0.695471 0.753339 1.289813 0.151 Uiso 1 1 calc R U . . .
O2 O 0.7407(5) 0.8130(3) 0.9927(5) 0.167(3) Uani 1 1 d . . . . .
C2 C 0.6159(4) 0.5581(4) 1.0255(5) 0.111(2) Uani 1 1 d . . . . .
H2A H 0.602880 0.506772 0.997466 0.133 Uiso 1 1 calc R U . . .
H2B H 0.607969 0.552092 1.082984 0.133 Uiso 1 1 calc R U . . .
C5 C 0.7849(5) 0.6900(5) 1.2480(4) 0.123(2) Uani 1 1 d . . . . .
H5A H 0.824451 0.734199 1.260269 0.148 Uiso 1 1 calc R U . . .
H5B H 0.795788 0.652549 1.294666 0.148 Uiso 1 1 calc R U . . .
C1 C 0.5596(4) 0.6176(4) 0.9852(4) 0.118(2) Uani 1 1 d . . . . .
H1A H 0.503299 0.604827 0.993684 0.141 Uiso 1 1 calc R U . . .
H1B H 0.559283 0.615686 0.925472 0.141 Uiso 1 1 calc R U . . .
C22 C 0.3181(6) 0.5416(5) 0.5116(6) 0.184(4) Uani 1 1 d . . . . .
H22A H 0.304432 0.533307 0.452159 0.277 Uiso 1 1 calc R U . . .
H22B H 0.339283 0.492385 0.538599 0.277 Uiso 1 1 calc R U . . .
H22C H 0.360037 0.583000 0.523827 0.277 Uiso 1 1 calc R U . . .
C9 C 0.5514(4) 0.7592(5) 0.9475(5) 0.151(3) Uani 1 1 d . . . . .
H9A H 0.562558 0.813245 0.967632 0.227 Uiso 1 1 calc R U . . .
H9B H 0.492076 0.752365 0.928517 0.227 Uiso 1 1 calc R U . . .
H9C H 0.580258 0.749351 0.901905 0.227 Uiso 1 1 calc R U . . .
O9 O 0.0708(9) 0.3805(9) 0.3241(6) 0.135(5) Uani 0.5 1 d . . P A 2
F3 F 0.4765(5) 0.9731(4) 0.8817(3) 0.222(3) Uani 1 1 d . . . . .
C12 C 0.7139(5) 0.8539(3) 1.1770(5) 0.139(3) Uani 1 1 d . . . . .
H12A H 0.773631 0.849967 1.181025 0.208 Uiso 1 1 calc R U . . .
H12B H 0.701652 0.877790 1.227191 0.208 Uiso 1 1 calc R U . . .
H12C H 0.690688 0.886749 1.129701 0.208 Uiso 1 1 calc R U . . .
C11 C 0.8911(3) 0.6559(4) 1.1674(4) 0.1079(19) Uani 1 1 d . . . . .
H11A H 0.899655 0.634708 1.114661 0.162 Uiso 1 1 calc R U . . .
H11B H 0.924109 0.625697 1.212199 0.162 Uiso 1 1 calc R U . . .
H11C H 0.907854 0.711495 1.171907 0.162 Uiso 1 1 calc R U . . .
C8 C 0.5430(4) 0.7162(5) 1.0912(5) 0.127(2) Uani 1 1 d . . . . .
H8A H 0.484521 0.731007 1.072791 0.153 Uiso 1 1 calc R U . . .
H8B H 0.544315 0.666426 1.122677 0.153 Uiso 1 1 calc R U . . .
O3 O 0.2755(12) 0.7133(8) 0.4161(9) 0.150(5) Uani 0.7 1 d . . P . .
C18 C 0.1332(6) 0.7776(4) 0.6475(4) 0.128(3) Uani 1 1 d . . . . .
H18A H 0.141539 0.833232 0.665665 0.154 Uiso 1 1 calc R U . . .
H18B H 0.081233 0.759785 0.663191 0.154 Uiso 1 1 calc R U . . .
C15 C 0.2571(6) 0.5516(5) 0.6294(5) 0.146(3) Uani 1 1 d . . . . .
H15A H 0.207949 0.524488 0.642243 0.175 Uiso 1 1 calc R U . . .
H15B H 0.303242 0.513522 0.640859 0.175 Uiso 1 1 calc R U . . .
C21 C 0.0981(5) 0.6513(4) 0.3563(4) 0.122(2) Uani 1 1 d . . . . .
H21A H 0.104479 0.706979 0.342632 0.183 Uiso 1 1 calc R U . . .
H21B H 0.045691 0.631366 0.325548 0.183 Uiso 1 1 calc R U . . .
H21C H 0.143513 0.620529 0.341786 0.183 Uiso 1 1 calc R U . . .
C13 C 0.1011(6) 0.5569(5) 0.4692(4) 0.141(3) Uani 1 1 d . . . . .
H13A H 0.066544 0.549065 0.511325 0.170 Uiso 1 1 calc R U . . .
H13B H 0.074075 0.528099 0.419458 0.170 Uiso 1 1 calc R U . . .
C25 C 0.4466(6) 0.9434(6) 0.8078(5) 0.132(2) Uani 1 1 d . . . . .
C17 C 0.1963(6) 0.7337(9) 0.6935(4) 0.221(6) Uani 1 1 d . . . . .
H17A H 0.169912 0.691324 0.720617 0.265 Uiso 1 1 calc R U . . .
H17B H 0.224404 0.768888 0.737723 0.265 Uiso 1 1 calc R U . . .
C19 C 0.0375(5) 0.7393(8) 0.5264(8) 0.218(6) Uani 1 1 d . . . . .
H19A H 0.018937 0.715843 0.574577 0.262 Uiso 1 1 calc R U . . .
H19B H -0.001655 0.782259 0.506211 0.262 Uiso 1 1 calc R U . . .
C23 C 0.3374(6) 0.7404(8) 0.6851(5) 0.202(5) Uani 1 1 d . . . . .
H23A H 0.381591 0.716419 0.661412 0.304 Uiso 1 1 calc R U . . .
H23B H 0.351863 0.738514 0.745129 0.304 Uiso 1 1 calc R U . . .
H23C H 0.329856 0.795475 0.667125 0.304 Uiso 1 1 calc R U . . .
C7 C 0.5827(5) 0.7767(5) 1.1444(6) 0.137(3) Uani 1 1 d . . . . .
H7A H 0.560579 0.775265 1.195986 0.164 Uiso 1 1 calc R U . . .
H7B H 0.567882 0.828576 1.118235 0.164 Uiso 1 1 calc R U . . .
C16 C 0.2756(8) 0.6137(6) 0.6846(5) 0.198(5) Uani 1 1 d . . . . .
H16A H 0.334742 0.609363 0.709100 0.237 Uiso 1 1 calc R U . . .
H16B H 0.244602 0.604482 0.729448 0.237 Uiso 1 1 calc R U . . .
C24 C 0.1295(8) 0.8604(4) 0.5239(6) 0.200(5) Uani 1 1 d . . . . .
H24A H 0.184004 0.881203 0.547575 0.299 Uiso 1 1 calc R U . . .
H24B H 0.087003 0.895321 0.538149 0.299 Uiso 1 1 calc R U . . .
H24C H 0.123705 0.857595 0.464061 0.299 Uiso 1 1 calc R U . . .
C20 C 0.0280(5) 0.6852(8) 0.4696(7) 0.190(5) Uani 1 1 d . . . . .
H20A H -0.001709 0.710083 0.418611 0.228 Uiso 1 1 calc R U . . .
H20B H -0.009158 0.644568 0.485518 0.228 Uiso 1 1 calc R U . . .
O4A O 0.2902(12) 0.8063(7) 0.4908(13) 0.154(5) Uani 0.5 1 d . . P . .
C14 C 0.1706(7) 0.5229(4) 0.4953(10) 0.246(9) Uani 1 1 d . . . . .
H14A H 0.189130 0.500248 0.446778 0.296 Uiso 1 1 calc R U . . .
H14B H 0.159547 0.477797 0.529729 0.296 Uiso 1 1 calc R U . . .
O4 O 0.3330(7) 0.7374(14) 0.4991(9) 0.180(7) Uani 0.5 1 d . . P . .
O10A O -0.0814(6) 0.3886(9) 0.1805(8) 0.134(4) Uani 0.5 1 d . . P A 1
O10 O -0.0374(12) 0.3403(8) 0.2156(8) 0.135(5) Uani 0.5 1 d . . P A 2
O9A O 0.0337(12) 0.3367(9) 0.2731(16) 0.207(10) Uani 0.5 1 d . . P A 1
O3A O 0.2416(15) 0.761(3) 0.4149(16) 0.157(13) Uani 0.3 1 d . . P . .


_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 N1 2.203(4) . ?
Fe1 N3 2.222(3) . ?
Fe1 N2 2.200(4) . ?
Fe1 N4 2.209(4) . ?
Fe1 O1 2.175(5) . ?
Fe1 O2 2.182(5) . ?
Fe2 N8 2.203(4) . ?
Fe2 N9 2.222(4) . ?
Fe2 N7 2.201(5) . ?
Fe2 N6 2.209(4) . ?
Fe2 O3 2.138(12) . ?
Fe2 O4A 2.300(11) . ?
Fe2 O4 2.120(9) . ?
Fe2 O3A 2.14(2) . ?
S1 O6 1.390(4) . ?
S1 O5 1.486(5) . ?
S1 O7 1.407(5) . ?
S1 C25 1.739(9) . ?
S2 O8 1.378(4) . ?
S2 C26 1.732(7) . ?
S2 O9 1.553(11) . ?
S2 O10A 1.594(11) . ?
S2 O10 1.316(9) . ?
S2 O9A 1.295(10) . ?
N1 C1 1.497(7) . ?
N1 C9 1.480(7) . ?
N1 C8 1.487(8) . ?
N8 C17 1.422(8) . ?
N8 C23 1.442(8) . ?
N8 C16 1.447(9) . ?
N9 C18 1.431(8) . ?
N9 C19 1.481(10) . ?
N9 C24 1.493(8) . ?
N3 C4 1.465(6) . ?
N3 C5 1.447(7) . ?
N3 C11 1.516(7) . ?
N7 C22 1.481(8) . ?
N7 C15 1.404(9) . ?
N7 C14 1.456(10) . ?
N2 C3 1.523(8) . ?
N2 C10 1.486(7) . ?
N2 C2 1.446(7) . ?
N4 C6 1.455(8) . ?
N4 C12 1.498(7) . ?
N4 C7 1.488(8) . ?
N5 O1 1.194(6) . ?
N5 O2 1.151(7) . ?
N6 C21 1.498(7) . ?
N6 C13 1.474(8) . ?
N6 C20 1.436(10) . ?
F4 C26 1.256(7) . ?
N10 O3 1.151(15) . ?
N10 O4A 1.193(16) . ?
N10 O4 1.216(14) . ?
N10 O3A 1.13(3) . ?
F5 C26 1.306(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.424(9) . ?
F2 C25 1.378(9) . ?
F1 C25 1.309(9) . ?
F6 C26 1.261(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.465(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.419(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
F3 C25 1.305(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.401(9) . ?
O3 O4 1.54(2) . ?
O3 O3A 0.96(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.361(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.362(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.259(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.276(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O4A O4 1.33(2) . ?
O4A O3A 1.53(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 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
N1 Fe1 N3 132.18(15) . . ?
N1 Fe1 N4 81.27(18) . . ?
N2 Fe1 N1 79.69(16) . . ?
N2 Fe1 N3 80.67(15) . . ?
N2 Fe1 N4 130.54(16) . . ?
N4 Fe1 N3 79.31(17) . . ?
O1 Fe1 N1 129.2(2) . . ?
O1 Fe1 N3 95.3(2) . . ?
O1 Fe1 N2 94.2(2) . . ?
O1 Fe1 N4 132.3(2) . . ?
O1 Fe1 O2 51.7(2) . . ?
O2 Fe1 N1 95.9(2) . . ?
O2 Fe1 N3 129.1(2) . . ?
O2 Fe1 N2 131.3(2) . . ?
O2 Fe1 N4 95.7(2) . . ?
N8 Fe2 N9 81.15(17) . . ?
N8 Fe2 N6 129.25(16) . . ?
N8 Fe2 O4A 97.0(5) . . ?
N9 Fe2 O4A 89.5(5) . . ?
N7 Fe2 N8 79.86(19) . . ?
N7 Fe2 N9 132.69(18) . . ?
N7 Fe2 N6 79.8(2) . . ?
N7 Fe2 O4A 135.5(5) . . ?
N6 Fe2 N9 79.56(18) . . ?
N6 Fe2 O4A 129.1(6) . . ?
O3 Fe2 N8 133.4(6) . . ?
O3 Fe2 N9 125.1(4) . . ?
O3 Fe2 N7 98.9(4) . . ?
O3 Fe2 N6 95.5(6) . . ?
O3 Fe2 O4A 51.9(6) . . ?
O3 Fe2 O3A 25.8(9) . . ?
O4 Fe2 N8 91.5(4) . . ?
O4 Fe2 N9 122.6(7) . . ?
O4 Fe2 N7 100.8(7) . . ?
O4 Fe2 N6 137.9(5) . . ?
O4 Fe2 O3 42.5(6) . . ?
O4 Fe2 O4A 34.7(6) . . ?
O4 Fe2 O3A 51.8(8) . . ?
O3A Fe2 N8 136.9(11) . . ?
O3A Fe2 N9 99.3(10) . . ?
O3A Fe2 N7 123.7(12) . . ?
O3A Fe2 N6 92.5(10) . . ?
O3A Fe2 O4A 40.2(12) . . ?
O6 S1 O5 115.3(3) . . ?
O6 S1 O7 117.6(3) . . ?
O6 S1 C25 105.3(4) . . ?
O5 S1 C25 100.1(4) . . ?
O7 S1 O5 111.2(3) . . ?
O7 S1 C25 105.0(4) . . ?
O8 S2 C26 107.5(3) . . ?
O8 S2 O9 98.5(6) . . ?
O8 S2 O10A 97.9(5) . . ?
O9 S2 C26 98.6(6) . . ?
O10A S2 C26 95.4(6) . . ?
O10 S2 O8 129.5(8) . . ?
O10 S2 C26 109.0(5) . . ?
O10 S2 O9 109.1(10) . . ?
O9A S2 O8 135.6(11) . . ?
O9A S2 C26 105.8(8) . . ?
O9A S2 O10A 107.2(12) . . ?
C1 N1 Fe1 107.6(3) . . ?
C9 N1 Fe1 113.9(4) . . ?
C9 N1 C1 109.0(5) . . ?
C9 N1 C8 112.5(5) . . ?
C8 N1 Fe1 104.8(4) . . ?
C8 N1 C1 108.7(5) . . ?
C17 N8 Fe2 106.4(4) . . ?
C17 N8 C23 107.9(8) . . ?
C17 N8 C16 112.6(8) . . ?
C23 N8 Fe2 114.9(4) . . ?
C23 N8 C16 107.3(7) . . ?
C16 N8 Fe2 107.9(4) . . ?
C18 N9 Fe2 106.7(4) . . ?
C18 N9 C19 107.9(7) . . ?
C18 N9 C24 111.9(6) . . ?
C19 N9 Fe2 105.5(4) . . ?
C19 N9 C24 114.8(8) . . ?
C24 N9 Fe2 109.6(4) . . ?
C4 N3 Fe1 105.4(3) . . ?
C4 N3 C11 110.0(4) . . ?
C5 N3 Fe1 108.7(4) . . ?
C5 N3 C4 112.3(5) . . ?
C5 N3 C11 109.0(5) . . ?
C11 N3 Fe1 111.3(3) . . ?
C22 N7 Fe2 111.6(5) . . ?
C15 N7 Fe2 109.1(4) . . ?
C15 N7 C22 106.7(6) . . ?
C15 N7 C14 114.8(8) . . ?
C14 N7 Fe2 106.8(4) . . ?
C14 N7 C22 107.9(8) . . ?
C3 N2 Fe1 106.8(3) . . ?
C10 N2 Fe1 112.8(4) . . ?
C10 N2 C3 108.4(5) . . ?
C2 N2 Fe1 106.2(3) . . ?
C2 N2 C3 112.6(5) . . ?
C2 N2 C10 110.0(5) . . ?
C6 N4 Fe1 106.4(3) . . ?
C6 N4 C12 112.5(5) . . ?
C6 N4 C7 109.1(6) . . ?
C12 N4 Fe1 111.3(4) . . ?
C7 N4 Fe1 106.9(4) . . ?
C7 N4 C12 110.4(5) . . ?
O2 N5 O1 108.1(5) . . ?
N5 O1 Fe1 99.5(4) . . ?
C21 N6 Fe2 110.5(4) . . ?
C13 N6 Fe2 106.2(4) . . ?
C13 N6 C21 108.0(5) . . ?
C20 N6 Fe2 108.7(5) . . ?
C20 N6 C21 109.8(6) . . ?
C20 N6 C13 113.7(7) . . ?
O3 N10 O4A 112.5(11) . . ?
O3 N10 O4 81.3(15) . . ?
O4A N10 O4 67.0(10) . . ?
O3A N10 O3 49.6(19) . . ?
O3A N10 O4A 83(2) . . ?
O3A N10 O4 104.9(13) . . ?
N2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 N2 112.1(5) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F4 C26 S2 116.7(6) . . ?
F4 C26 F5 102.4(6) . . ?
F4 C26 F6 105.7(6) . . ?
F5 C26 S2 114.7(4) . . ?
F6 C26 S2 113.2(5) . . ?
F6 C26 F5 102.6(7) . . ?
N3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
C3 C4 N3 112.7(5) . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N4 C6 H6A 109.3 . . ?
N4 C6 H6B 109.3 . . ?
N4 C6 C5 111.6(6) . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
N5 O2 Fe1 100.6(4) . . ?
N2 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 N2 112.4(5) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
N3 C5 C6 113.0(5) . . ?
N3 C5 H5A 109.0 . . ?
N3 C5 H5B 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 N1 113.6(5) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C7 C8 N1 114.3(6) . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
N10 O3 Fe2 102.0(8) . . ?
N10 O3 O4 51.1(11) . . ?
O4 O3 Fe2 68.1(6) . . ?
O3A O3 Fe2 77.4(16) . . ?
O3A O3 N10 64(3) . . ?
O3A O3 O4 93(3) . . ?
N9 C18 H18A 107.0 . . ?
N9 C18 H18B 107.0 . . ?
H18A C18 H18B 106.7 . . ?
C17 C18 N9 121.3(5) . . ?
C17 C18 H18A 107.0 . . ?
C17 C18 H18B 107.0 . . ?
N7 C15 H15A 107.3 . . ?
N7 C15 H15B 107.3 . . ?
H15A C15 H15B 106.9 . . ?
C16 C15 N7 120.1(6) . . ?
C16 C15 H15A 107.3 . . ?
C16 C15 H15B 107.3 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C13 H13A 107.4 . . ?
N6 C13 H13B 107.4 . . ?
H13A C13 H13B 106.9 . . ?
C14 C13 N6 119.7(7) . . ?
C14 C13 H13A 107.4 . . ?
C14 C13 H13B 107.4 . . ?
F2 C25 S1 111.8(6) . . ?
F1 C25 S1 114.2(7) . . ?
F1 C25 F2 102.7(8) . . ?
F3 C25 S1 110.8(7) . . ?
F3 C25 F2 107.3(8) . . ?
F3 C25 F1 109.6(7) . . ?
N8 C17 H17A 106.7 . . ?
N8 C17 H17B 106.7 . . ?
C18 C17 N8 122.6(6) . . ?
C18 C17 H17A 106.7 . . ?
C18 C17 H17B 106.7 . . ?
H17A C17 H17B 106.6 . . ?
N9 C19 H19A 106.8 . . ?
N9 C19 H19B 106.8 . . ?
H19A C19 H19B 106.6 . . ?
C20 C19 N9 122.3(7) . . ?
C20 C19 H19A 106.8 . . ?
C20 C19 H19B 106.8 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C7 H7A 108.4 . . ?
N4 C7 H7B 108.4 . . ?
C8 C7 N4 115.7(5) . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
N8 C16 H16A 107.1 . . ?
N8 C16 H16B 107.1 . . ?
C15 C16 N8 120.9(6) . . ?
C15 C16 H16A 107.1 . . ?
C15 C16 H16B 107.1 . . ?
H16A C16 H16B 106.8 . . ?
N9 C24 H24A 109.5 . . ?
N9 C24 H24B 109.5 . . ?
N9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C20 H20A 107.0 . . ?
N6 C20 H20B 107.0 . . ?
C19 C20 N6 121.2(7) . . ?
C19 C20 H20A 107.0 . . ?
C19 C20 H20B 107.0 . . ?
H20A C20 H20B 106.8 . . ?
N10 O4A Fe2 92.1(8) . . ?
N10 O4A O4 57.3(10) . . ?
N10 O4A O3A 47.0(12) . . ?
O4 O4A Fe2 65.2(6) . . ?
O4 O4A O3A 80.7(17) . . ?
O3A O4A Fe2 64.4(11) . . ?
N7 C14 H14A 106.9 . . ?
N7 C14 H14B 106.9 . . ?
C13 C14 N7 121.7(7) . . ?
C13 C14 H14A 106.9 . . ?
C13 C14 H14B 106.9 . . ?
H14A C14 H14B 106.7 . . ?
N10 O4 Fe2 100.6(7) . . ?
N10 O4 O3 47.5(8) . . ?
N10 O4 O4A 55.7(10) . . ?
O3 O4 Fe2 69.4(7) . . ?
O4A O4 Fe2 80.1(9) . . ?
O4A O4 O3 85.1(11) . . ?
N10 O3A Fe2 102.5(12) . . ?
N10 O3A O4A 50.5(18) . . ?
O3 O3A Fe2 76.8(19) . . ?
O3 O3A N10 66.3(19) . . ?
O3 O3A O4A 100(3) . . ?
O4A O3A Fe2 75.4(10) . . ?

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 N1 C1 C2 27.2(7) . . . . ?
Fe1 N1 C8 C7 41.6(8) . . . . ?
Fe1 N3 C4 C3 44.5(6) . . . . ?
Fe1 N3 C5 C6 30.5(7) . . . . ?
Fe1 N2 C3 C4 33.7(6) . . . . ?
Fe1 N2 C2 C1 46.0(6) . . . . ?
Fe1 N4 C6 C5 44.6(7) . . . . ?
Fe1 N4 C7 C8 25.7(8) . . . . ?
Fe2 N8 C17 C18 -15.4(15) . . . . ?
Fe2 N8 C16 C15 -3.8(13) . . . . ?
Fe2 N9 C18 C17 1.3(12) . . . . ?
Fe2 N9 C19 C20 -18.8(17) . . . . ?
Fe2 N7 C15 C16 -17.0(12) . . . . ?
Fe2 N7 C14 C13 -17.6(17) . . . . ?
Fe2 N6 C13 C14 -24.0(12) . . . . ?
Fe2 N6 C20 C19 -4.2(16) . . . . ?
Fe2 O3 O4 N10 -127.7(15) . . . . ?
Fe2 O3 O4 O4A -81.2(9) . . . . ?
Fe2 O3 O3A N10 110.2(9) . . . . ?
Fe2 O3 O3A O4A 72.2(12) . . . . ?
Fe2 O4A O4 N10 110.2(8) . . . . ?
Fe2 O4A O4 O3 69.9(6) . . . . ?
Fe2 O4A O3A N10 -120.2(19) . . . . ?
Fe2 O4A O3A O3 -73(2) . . . . ?
O6 S1 C25 F2 62.7(7) . . . . ?
O6 S1 C25 F1 178.8(6) . . . . ?
O6 S1 C25 F3 -57.0(8) . . . . ?
N1 C8 C7 N4 -47.7(10) . . . . ?
N9 C18 C17 N8 10.3(19) . . . . ?
N9 C19 C20 N6 17(2) . . . . ?
N7 C15 C16 N8 14.8(17) . . . . ?
O8 S2 C26 F4 59.2(7) . . . . ?
O8 S2 C26 F5 178.9(5) . . . . ?
O8 S2 C26 F6 -63.9(7) . . . . ?
N2 C3 C4 N3 -54.8(7) . . . . ?
N2 C2 C1 N1 -51.0(8) . . . . ?
N4 C6 C5 N3 -52.5(8) . . . . ?
O5 S1 C25 F2 -57.2(7) . . . . ?
O5 S1 C25 F1 58.9(7) . . . . ?
O5 S1 C25 F3 -176.9(6) . . . . ?
O1 N5 O2 Fe1 1.8(7) . . . . ?
N6 C13 C14 N7 30(2) . . . . ?
O7 S1 C25 F2 -172.5(6) . . . . ?
O7 S1 C25 F1 -56.4(7) . . . . ?
O7 S1 C25 F3 67.8(7) . . . . ?
N10 O3 O4 Fe2 127.7(15) . . . . ?
N10 O3 O4 O4A 46.5(12) . . . . ?
N10 O3 O3A Fe2 -110.2(9) . . . . ?
N10 O3 O3A O4A -38.0(14) . . . . ?
N10 O4A O4 Fe2 -110.2(8) . . . . ?
N10 O4A O4 O3 -40.3(8) . . . . ?
N10 O4A O3A Fe2 120.2(19) . . . . ?
N10 O4A O3A O3 47.0(18) . . . . ?
C3 N2 C2 C1 162.6(6) . . . . ?
C10 N2 C3 C4 155.5(5) . . . . ?
C10 N2 C2 C1 -76.3(7) . . . . ?
C4 N3 C5 C6 -85.8(7) . . . . ?
C6 N4 C7 C8 -89.0(8) . . . . ?
O2 N5 O1 Fe1 -1.8(7) . . . . ?
C2 N2 C3 C4 -82.5(6) . . . . ?
C5 N3 C4 C3 162.7(6) . . . . ?
C1 N1 C8 C7 156.5(7) . . . . ?
C22 N7 C15 C16 103.8(11) . . . . ?
C22 N7 C14 C13 -137.7(13) . . . . ?
C9 N1 C1 C2 151.2(6) . . . . ?
C9 N1 C8 C7 -82.7(8) . . . . ?
O9 S2 C26 F4 -42.6(8) . . . . ?
O9 S2 C26 F5 77.1(8) . . . . ?
O9 S2 C26 F6 -165.6(8) . . . . ?
C12 N4 C6 C5 -77.5(7) . . . . ?
C12 N4 C7 C8 146.9(7) . . . . ?
C11 N3 C4 C3 -75.7(6) . . . . ?
C11 N3 C5 C6 152.0(6) . . . . ?
C8 N1 C1 C2 -85.8(7) . . . . ?
O3 N10 O4A Fe2 10.9(17) . . . . ?
O3 N10 O4A O4 69.3(17) . . . . ?
O3 N10 O4A O3A -40.4(16) . . . . ?
O3 N10 O4 Fe2 -48.9(14) . . . . ?
O3 N10 O4 O4A -119.0(13) . . . . ?
O3 N10 O3A Fe2 69.3(17) . . . . ?
O3 N10 O3A O4A 128.2(19) . . . . ?
C18 N9 C19 C20 -132.5(14) . . . . ?
C15 N7 C14 C13 103.5(14) . . . . ?
C21 N6 C13 C14 94.5(12) . . . . ?
C21 N6 C20 C19 -125.1(14) . . . . ?
C13 N6 C20 C19 113.8(14) . . . . ?
C17 N8 C16 C15 113.3(12) . . . . ?
C19 N9 C18 C17 114.3(12) . . . . ?
C23 N8 C17 C18 108.4(13) . . . . ?
C23 N8 C16 C15 -128.1(11) . . . . ?
C7 N4 C6 C5 159.5(6) . . . . ?
C16 N8 C17 C18 -133.4(13) . . . . ?
C24 N9 C18 C17 -118.5(11) . . . . ?
C24 N9 C19 C20 101.9(14) . . . . ?
C20 N6 C13 C14 -143.5(12) . . . . ?
O4A N10 O3 Fe2 -12.0(19) . . . . ?
O4A N10 O3 O4 -60.6(12) . . . . ?
O4A N10 O3 O3A 57(2) . . . . ?
O4A N10 O4 Fe2 70.1(11) . . . . ?
O4A N10 O4 O3 119.0(13) . . . . ?
O4A N10 O3A Fe2 -59(2) . . . . ?
O4A N10 O3A O3 -128.2(19) . . . . ?
C14 N7 C15 C16 -136.7(11) . . . . ?
O4 N10 O3 Fe2 48.7(14) . . . . ?
O4 N10 O3 O3A 118(2) . . . . ?
O4 N10 O4A Fe2 -58.5(6) . . . . ?
O4 N10 O4A O3A -110(2) . . . . ?
O4 N10 O3A Fe2 5(3) . . . . ?
O4 N10 O3A O3 -64(3) . . . . ?
O4 N10 O3A O4A 63.7(15) . . . . ?
O4 O3 O3A Fe2 -66.7(9) . . . . ?
O4 O3 O3A N10 43.5(9) . . . . ?
O4 O3 O3A O4A 5.5(19) . . . . ?
O4 O4A O3A Fe2 66.9(9) . . . . ?
O4 O4A O3A N10 -53.4(15) . . . . ?
O4 O4A O3A O3 -6(2) . . . . ?
O10A S2 C26 F4 159.3(8) . . . . ?
O10A S2 C26 F5 -81.0(8) . . . . ?
O10A S2 C26 F6 36.3(8) . . . . ?
O10 S2 C26 F4 -156.3(11) . . . . ?
O10 S2 C26 F5 -36.6(12) . . . . ?
O10 S2 C26 F6 80.6(11) . . . . ?
O9A S2 C26 F4 -91.1(15) . . . . ?
O9A S2 C26 F5 28.7(15) . . . . ?
O9A S2 C26 F6 145.9(14) . . . . ?
O3A N10 O3 Fe2 -69.4(15) . . . . ?
O3A N10 O3 O4 -118(2) . . . . ?
O3A N10 O4A Fe2 51.2(18) . . . . ?
O3A N10 O4A O4 110(2) . . . . ?
O3A N10 O4 Fe2 -5(3) . . . . ?
O3A N10 O4 O3 44(2) . . . . ?
O3A N10 O4 O4A -75(3) . . . . ?
O3A O3 O4 Fe2 75(2) . . . . ?
O3A O3 O4 N10 -53(2) . . . . ?
O3A O3 O4 O4A -6(2) . . . . ?
O3A O4A O4 Fe2 -66.0(10) . . . . ?
O3A O4A O4 N10 44.2(10) . . . . ?
O3A O4A O4 O3 3.9(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.525
_oxdiff_exptl_absorpt_empirical_full_min 0.657
_vrf_PLAT230_scs-pakjno2         
;
PROBLEM: Hirshfeld Test Diff for    O1       --N5       .        9.5 s.u.  
RESPONSE:The NO2 was disordered resulting in a large Hirshfeld difference between O1 and N5.
;
_vrf_PLAT241_scs-pakjno2         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C14 Check 
RESPONSE:The enalarged displacement parameters are indicative of the probable
thermal motion or disorder which result in this alert.
;
_vrf_PLAT242_scs-pakjno2         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Fe2 Check 
RESPONSE:The atom is located in a position were either thermal
motion or multiple positions are possible. The enalarged displacement parameters are
indicative of the probable thermal motion or disorder which result in this
alert.
;
_vrf_PLAT360_scs-pakjno2         
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C13      - C14      .       1.26 Ang.  
RESPONSE:Due to disoerder in the cyclic ring c-taoms
;
# start Validation Reply Form
_vrf_PLAT410_scs-pakjno2         
;
PROBLEM: Short Intra H...H Contact  H18B     ..H19A     .       1.76 Ang.  
RESPONSE: Due to disorder in the cooresponding C-atoms
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Fe(NO)(12TMC)
_database_code_depnum_ccdc_archive 'CCDC 2181979'
loop_
_audit_author_name
_audit_author_address
'Pankaj Kumar'
;Indian Institute of Science Education and Research, Tirupati
India
;
_audit_update_record             
;
2022-06-26 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C12 H28 Fe N5 O, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C16 H31 F6 Fe N6 O7 S2'
_chemical_compound_source        synthesized
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         653.44

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   11.791(2)
_cell_length_b                   14.711(3)
_cell_length_c                   15.692(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.111(5)
_cell_angle_gamma                90
_cell_volume                     2639.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3212
_cell_measurement_theta_min      1.925
_cell_measurement_theta_max      24.782
_exptl_crystal_density_meas      1.644
_exptl_crystal_density_method    Mo
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.820
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'selaled tube x-ray'
_diffrn_source_type              'supernova Mo'
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       Mo
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46121
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.1344
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         24.782
_diffrn_reflns_theta_full        24.782
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4519
_reflns_number_gt                3212
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+30.2483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4519
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2012
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.196
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.26657(9) 0.75265(8) 0.46734(7) 0.0203(3) Uani 1 1 d . . . . .
S1 S 0.44080(18) 0.54331(14) 0.73075(12) 0.0262(5) Uani 1 1 d . . . . .
S2 S 0.14274(17) 0.19228(14) 0.41161(13) 0.0242(4) Uani 1 1 d . . . . .
F1 F 0.2523(5) 0.4701(4) 0.7628(3) 0.0503(16) Uani 1 1 d . . . . .
F2 F 0.2384(4) 0.4979(4) 0.6275(3) 0.0436(13) Uani 1 1 d . . . . .
F3 F 0.3413(5) 0.3850(3) 0.6892(4) 0.0459(14) Uani 1 1 d . . . . .
F4 F 0.2598(4) 0.3430(3) 0.4125(3) 0.0386(12) Uani 1 1 d . . . . .
F5 F 0.1947(5) 0.3236(4) 0.5270(3) 0.0435(13) Uani 1 1 d . . . . .
F6 F 0.0772(4) 0.3630(4) 0.4050(4) 0.0441(13) Uani 1 1 d . . . . .
O1 O 0.1833(6) 0.7021(5) 0.6144(4) 0.0524(19) Uani 1 1 d . . . . .
O2 O 0.3942(5) 0.6308(4) 0.7486(4) 0.0340(14) Uani 1 1 d . . . . .
O3 O 0.4849(5) 0.5417(4) 0.6537(3) 0.0296(13) Uani 1 1 d . . . . .
O4 O 0.5126(5) 0.4993(5) 0.8063(4) 0.0429(16) Uani 1 1 d . . . . .
O5 O 0.2518(5) 0.1504(4) 0.4551(4) 0.0341(14) Uani 1 1 d . . . . .
O6 O 0.0452(5) 0.1704(4) 0.4474(4) 0.0422(16) Uani 1 1 d . . . . .
O7 O 0.1186(6) 0.1940(4) 0.3178(4) 0.0415(16) Uani 1 1 d . . . . .
N1 N 0.2237(5) 0.8843(5) 0.4635(4) 0.0243(15) Uani 1 1 d . . . . .
N2 N 0.1264(6) 0.7370(5) 0.3636(4) 0.0239(14) Uani 1 1 d . . . . .
N3 N 0.3348(5) 0.6468(4) 0.4143(4) 0.0218(14) Uani 1 1 d . . . . .
N4 N 0.4345(5) 0.7958(4) 0.5098(4) 0.0215(14) Uani 1 1 d . . . . .
N5 N 0.2231(6) 0.7147(4) 0.5561(4) 0.0240(15) Uani 1 1 d . . . . .
N6 N 0.1533(7) 0.0349(5) 0.7209(5) 0.0381(18) Uani 1 1 d . . . . .
C1 C 0.1151(7) 0.9000(5) 0.3933(5) 0.0242(17) Uani 1 1 d . . . . .
H1A H 0.115716 0.960783 0.369521 0.029 Uiso 1 1 calc R U . . .
H1B H 0.047108 0.894232 0.417413 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1095(7) 0.8303(6) 0.3215(5) 0.0275(18) Uani 1 1 d . . . . .
H2A H 0.170347 0.842135 0.291034 0.033 Uiso 1 1 calc R U . . .
H2B H 0.034383 0.833517 0.279268 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1546(7) 0.6697(6) 0.2997(5) 0.0235(17) Uani 1 1 d . . . . .
H3A H 0.122512 0.690309 0.239969 0.028 Uiso 1 1 calc R U . . .
H3B H 0.120361 0.611122 0.306902 0.028 Uiso 1 1 calc R U . . .
C4 C 0.2862(7) 0.6609(6) 0.3170(5) 0.0255(18) Uani 1 1 d . . . . .
H4A H 0.306285 0.609703 0.284548 0.031 Uiso 1 1 calc R U . . .
H4B H 0.319073 0.715544 0.297980 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4642(7) 0.6560(5) 0.4372(5) 0.0240(17) Uani 1 1 d . . . . .
H5A H 0.495661 0.629466 0.391258 0.029 Uiso 1 1 calc R U . . .
H5B H 0.497398 0.623922 0.491610 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4963(7) 0.7547(5) 0.4476(5) 0.0236(16) Uani 1 1 d . . . . .
H6A H 0.580134 0.761128 0.470051 0.028 Uiso 1 1 calc R U . . .
H6B H 0.473637 0.785113 0.391190 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4370(7) 0.8977(5) 0.5019(5) 0.0221(16) Uani 1 1 d . . . . .
H7A H 0.443492 0.925425 0.558974 0.027 Uiso 1 1 calc R U . . .
H7B H 0.503903 0.916186 0.480398 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3259(7) 0.9280(5) 0.4391(5) 0.0231(17) Uani 1 1 d . . . . .
H8A H 0.319037 0.993579 0.441279 0.028 Uiso 1 1 calc R U . . .
H8B H 0.327234 0.910886 0.379621 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2073(7) 0.9264(6) 0.5474(5) 0.0270(18) Uani 1 1 d . . . . .
H9A H 0.192189 0.990234 0.538573 0.041 Uiso 1 1 calc R U . . .
H9B H 0.276920 0.917711 0.593412 0.041 Uiso 1 1 calc R U . . .
H9C H 0.142391 0.897912 0.563700 0.041 Uiso 1 1 calc R U . . .
C10 C 0.0184(7) 0.7066(6) 0.3892(5) 0.0305(19) Uani 1 1 d . . . . .
H10A H -0.042498 0.695342 0.337278 0.046 Uiso 1 1 calc R U . . .
H10B H -0.006297 0.753135 0.423590 0.046 Uiso 1 1 calc R U . . .
H10C H 0.034622 0.651774 0.423196 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3047(8) 0.5548(6) 0.4389(5) 0.0300(19) Uani 1 1 d . . . . .
H11A H 0.336912 0.510415 0.406580 0.045 Uiso 1 1 calc R U . . .
H11B H 0.221160 0.548260 0.425463 0.045 Uiso 1 1 calc R U . . .
H11C H 0.336290 0.545677 0.500738 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4928(7) 0.7702(6) 0.6023(5) 0.0264(18) Uani 1 1 d . . . . .
H12A H 0.571704 0.792474 0.616762 0.040 Uiso 1 1 calc R U . . .
H12B H 0.493294 0.705267 0.608074 0.040 Uiso 1 1 calc R U . . .
H12C H 0.450743 0.796547 0.641468 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2090(8) 0.0941(6) 0.7103(5) 0.0301(19) Uani 1 1 d . . . . .
C14 C 0.2770(9) 0.1743(6) 0.6945(6) 0.042(2) Uani 1 1 d . . . . .
H14A H 0.355728 0.169653 0.729717 0.063 Uiso 1 1 calc R U . . .
H14B H 0.241547 0.228621 0.710099 0.063 Uiso 1 1 calc R U . . .
H14C H 0.277752 0.176768 0.633537 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3129(8) 0.4712(6) 0.7021(5) 0.032(2) Uani 1 1 d . . . . .
C16 C 0.1695(7) 0.3123(6) 0.4403(5) 0.0296(19) 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
Fe01 N5 1.692(6) . ?
Fe01 N1 1.999(7) . ?
Fe01 N3 2.023(6) . ?
Fe01 N2 2.031(6) . ?
Fe01 N4 2.031(6) . ?
S1 O3 1.428(6) . ?
S1 O4 1.432(6) . ?
S1 O2 1.453(6) . ?
S1 C15 1.808(9) . ?
S2 O7 1.430(6) . ?
S2 O6 1.435(6) . ?
S2 O5 1.440(6) . ?
S2 C16 1.830(9) . ?
F1 C15 1.324(9) . ?
F2 C15 1.340(10) . ?
F3 C15 1.340(10) . ?
F4 C16 1.325(9) . ?
F5 C16 1.332(9) . ?
F6 C16 1.323(10) . ?
O1 N5 1.141(8) . ?
N1 C1 1.490(10) . ?
N1 C8 1.495(10) . ?
N1 C9 1.509(9) . ?
N2 C10 1.494(10) . ?
N2 C3 1.502(9) . ?
N2 C2 1.515(10) . ?
N3 C11 1.476(10) . ?
N3 C5 1.486(10) . ?
N3 C4 1.509(9) . ?
N4 C6 1.482(9) . ?
N4 C12 1.495(9) . ?
N4 C7 1.504(10) . ?
N6 C13 1.127(11) . ?
C1 C2 1.512(11) . ?
C3 C4 1.514(11) . ?
C5 C6 1.498(11) . ?
C7 C8 1.502(11) . ?
C13 C14 1.481(13) . ?

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
N5 Fe01 N1 102.7(3) . . ?
N5 Fe01 N3 108.4(3) . . ?
N1 Fe01 N3 148.9(3) . . ?
N5 Fe01 N2 105.8(3) . . ?
N1 Fe01 N2 86.3(3) . . ?
N3 Fe01 N2 84.8(3) . . ?
N5 Fe01 N4 107.5(3) . . ?
N1 Fe01 N4 85.7(3) . . ?
N3 Fe01 N4 85.5(3) . . ?
N2 Fe01 N4 146.7(2) . . ?
O3 S1 O4 115.4(4) . . ?
O3 S1 O2 114.2(3) . . ?
O4 S1 O2 114.6(4) . . ?
O3 S1 C15 103.5(3) . . ?
O4 S1 C15 103.3(4) . . ?
O2 S1 C15 103.6(4) . . ?
O7 S2 O6 115.5(4) . . ?
O7 S2 O5 115.3(4) . . ?
O6 S2 O5 115.3(4) . . ?
O7 S2 C16 102.4(4) . . ?
O6 S2 C16 103.1(4) . . ?
O5 S2 C16 102.5(4) . . ?
C1 N1 C8 110.2(6) . . ?
C1 N1 C9 108.2(6) . . ?
C8 N1 C9 109.3(6) . . ?
C1 N1 Fe01 109.7(5) . . ?
C8 N1 Fe01 102.1(5) . . ?
C9 N1 Fe01 117.1(5) . . ?
C10 N2 C3 108.9(6) . . ?
C10 N2 C2 111.0(6) . . ?
C3 N2 C2 109.5(6) . . ?
C10 N2 Fe01 113.5(5) . . ?
C3 N2 Fe01 109.9(4) . . ?
C2 N2 Fe01 103.9(5) . . ?
C11 N3 C5 108.6(6) . . ?
C11 N3 C4 109.6(6) . . ?
C5 N3 C4 110.3(6) . . ?
C11 N3 Fe01 116.9(5) . . ?
C5 N3 Fe01 108.6(4) . . ?
C4 N3 Fe01 102.7(4) . . ?
C6 N4 C12 110.7(6) . . ?
C6 N4 C7 109.3(6) . . ?
C12 N4 C7 108.5(6) . . ?
C6 N4 Fe01 104.6(4) . . ?
C12 N4 Fe01 114.8(5) . . ?
C7 N4 Fe01 108.7(5) . . ?
O1 N5 Fe01 168.6(6) . . ?
N1 C1 C2 108.6(6) . . ?
C1 C2 N2 108.2(6) . . ?
N2 C3 C4 108.7(6) . . ?
N3 C4 C3 108.2(6) . . ?
N3 C5 C6 109.3(6) . . ?
N4 C6 C5 108.4(6) . . ?
C8 C7 N4 108.6(6) . . ?
N1 C8 C7 109.4(6) . . ?
N6 C13 C14 177.2(10) . . ?
F1 C15 F2 106.1(7) . . ?
F1 C15 F3 107.1(7) . . ?
F2 C15 F3 106.3(6) . . ?
F1 C15 S1 113.1(6) . . ?
F2 C15 S1 112.1(6) . . ?
F3 C15 S1 111.7(6) . . ?
F6 C16 F4 108.4(7) . . ?
F6 C16 F5 108.2(7) . . ?
F4 C16 F5 107.3(7) . . ?
F6 C16 S2 111.5(6) . . ?
F4 C16 S2 110.6(6) . . ?
F5 C16 S2 110.8(6) . . ?

_refine_diff_density_max         0.617
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.129

