# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Fe3
_database_code_depnum_ccdc_archive 'CCDC 2455812'
loop_
_audit_author_name
_audit_author_address
'Dr. Samya Banerjee'
;Indian Institute of Technology (BHU)
India
;
_audit_update_record             
;
2025-06-02 deposited with the CCDC.	2025-07-01 downloaded from the CCDC.
;
_audit_creation_date             2025-05-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Fe3
_chemical_name_systematic        Fe3
_chemical_formula_moiety         'C29 H24 Fe N4 O2, Cl O4'
_chemical_formula_sum            'C29 H24 Cl Fe N4 O6'
_chemical_formula_weight         615.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe O N C H Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   10.6073(2)
_cell_length_b                   11.5933(2)
_cell_length_c                   11.0071(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.432(2)
_cell_angle_gamma                90
_cell_volume                     1335.28(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7247
_cell_measurement_temperature    298
_cell_measurement_theta_max      67.9390
_cell_measurement_theta_min      3.8100
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    5.898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_preparation       'Slow evaporation'
_exptl_crystal_recrystallization_method NA
_exptl_crystal_size_max          0.03
_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  0.0379
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12851
_diffrn_reflns_point_group_measured_fraction_full 0.713
_diffrn_reflns_point_group_measured_fraction_max 0.709
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.164
_diffrn_reflns_theta_min         3.813
_diffrn_ambient_temperature      298
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -35.00   0.50    0.50    --  -40.83 172.00-157.00  166
  2  ω    -82.00  -5.00   0.50    0.50    --  -40.83 115.00  60.00  154
  3  ω   -112.00 -43.00   0.50    0.50    --  -40.83-172.00-170.00  138
  4  ω     57.00 118.00   0.50    0.50    --   40.83-172.00-170.00  122
  5  ω    -84.00 -18.00   0.50    2.01    --  -82.50 115.00  60.00  132
  6  ω   -147.00 -79.00   0.50    2.01    --  -82.50-115.00 -29.00  136
  7  ω   -121.00 -35.00   0.50    2.01    --  -82.50 172.00-157.00  172
  8  ω   -121.00 -35.00   0.50    2.01    --  -82.50 172.00-157.00  172
  9  ω     57.00 146.00   0.50    2.01    --   96.04-172.00-170.00  178
 10  ω     32.00 110.00   0.50    2.01    --   96.04-115.00 -29.00  156
 11  ω    101.00 161.00   0.50    2.01    --   96.04 115.00  60.00  120
 12  ω     65.00 149.00   0.50    2.01    --   96.04 172.00-157.00  168
 13  ω    -48.00  26.00   0.50    0.50    --  -40.83  43.00  60.00  148
 14  ω    -28.00  31.00   0.50    0.50    --  -40.83  21.00-180.00  118
 15  ω   -107.00 -24.00   0.50    0.50    --  -40.83 -43.00 -30.00  166
 16  ω   -107.00 -24.00   0.50    0.50    --  -40.83 -43.00 -30.00  166
 17  ω    -35.00  24.00   0.50    0.50    --   40.83 -11.00 -30.00  118
 18  ω     27.00  82.00   0.50    0.50    --   40.83-115.00 -29.00  110
 19  ω     21.00 108.00   0.50    0.50    --   40.83  54.00  60.00  174
 20  ω     21.00 108.00   0.50    0.50    --   40.83  54.00  60.00  174
 21  ω    -27.00  37.00   0.50    0.50    --   40.83 -32.00  30.00  128
 22  ω   -150.00 -66.00   0.50    2.01    --  -82.50 -42.00   0.00  168
 23  ω     81.00 166.00   0.50    2.01    --   96.04  25.00-120.00  170
 24  ω     29.00  57.00   0.50    2.01    --   96.04 -50.00 150.00   56
 25  ω     99.00 160.00   0.50    2.01    --   96.04 117.00-150.00  122
 26  ω     26.00 127.00   0.50    2.01    --   96.04 -87.00 -30.00  202
 27  ω     28.00  68.00   0.50    2.01    --   96.04 -59.00   0.00   80
 28  ω     29.00  57.00   0.50    2.01    --   96.04 -50.00-180.00   56
 29  ω     28.00  83.00   0.50    2.01    --   96.04 -68.00 -30.00  110
 30  ω     29.00  57.00   0.50    2.01    --   96.04 -50.00   0.00   56
 31  ω    105.00 170.00   0.50    2.01    --   96.04  96.00  90.00  130
 32  ω     29.00  57.00   0.50    2.01    --   96.04 -50.00 120.00   56
 33  ω     82.00 164.00   0.50    2.01    --   96.04  33.00 -30.00  164
 34  ω     23.00 106.00   0.50    2.01    --   96.04 -96.00 120.00  166
 35  ω    105.00 170.00   0.50    2.01    --   96.04  96.00   0.00  130
 36  ω    105.00 170.00   0.50    2.01    --   96.04  96.00   0.00  130
 37  ω     29.00  57.00   0.50    2.01    --   96.04 -50.00  30.00   56
 38  ω     28.00  68.00   0.50    2.01    --   96.04 -59.00  30.00   80
 39  ω     29.00  57.00   0.50    2.01    --   96.04 -50.00 -30.00   56
 40  ω     81.00 166.00   0.50    2.01    --   96.04  25.00-120.00  170
 41  ω     29.00  57.00   0.50    2.01    --   96.04 -50.00  90.00   56
 42  ω   -108.00 -17.00   0.50    0.50    --  -40.83 -65.00 150.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0419609000
_diffrn_orient_matrix_UB_12      0.1262229000
_diffrn_orient_matrix_UB_13      -0.0115373000
_diffrn_orient_matrix_UB_21      -0.0740292000
_diffrn_orient_matrix_UB_22      0.0349415000
_diffrn_orient_matrix_UB_23      0.1035931000
_diffrn_orient_matrix_UB_31      0.1201655000
_diffrn_orient_matrix_UB_32      -0.0224395000
_diffrn_orient_matrix_UB_33      0.0962150000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          NA
_reflns_Friedel_coverage         0.427
_reflns_Friedel_fraction_full    0.429
_reflns_Friedel_fraction_max     0.426
_reflns_number_gt                3152
_reflns_number_total             3455
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.014(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3455
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.056
_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)+(0.0759P)²+0.1465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1138
_refine_special_details          NA
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N005(H005)
2.b Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00P(H00C,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015)
;
_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
Fe01 Fe 0.65517(7) 0.64957(6) 0.47783(7) 0.0460(2) Uani 1 1 d . . . . .
Cl02 Cl 0.66198(14) 0.78634(10) -0.03791(13) 0.0557(3) Uani 1 1 d . . . . .
O003 O 0.5016(4) 0.7367(4) 0.4773(4) 0.0595(10) Uani 1 1 d . . . . .
O004 O 0.7882(4) 0.5470(4) 0.4433(4) 0.0580(10) Uani 1 1 d . . . . .
N005 N 0.7481(4) 0.7071(4) 0.6543(4) 0.0467(10) Uani 1 1 d . . . . .
H005 H 0.684348 0.751103 0.690213 0.056 Uiso 1 1 calc R U . . .
O006 O 0.5933(4) 0.7986(4) -0.1611(4) 0.0653(11) Uani 1 1 d . . . . .
N007 N 0.5723(4) 0.5977(4) 0.3010(4) 0.0441(9) Uani 1 1 d . . . . .
N008 N 0.7566(5) 0.7973(4) 0.4339(4) 0.0550(11) Uani 1 1 d . . . . .
N009 N 0.5973(5) 0.5266(4) 0.6015(4) 0.0519(11) Uani 1 1 d . . . . .
C00A C 0.6461(5) 0.5086(4) 0.2585(5) 0.0454(12) Uani 1 1 d . . . . .
O00B O 0.7923(5) 0.8106(6) -0.0411(7) 0.104(2) Uani 1 1 d . . . . .
C00C C 0.3987(5) 0.7373(4) 0.2668(5) 0.0460(11) Uani 1 1 d . . . . .
C00D C 0.4152(6) 0.7778(5) 0.3890(5) 0.0529(13) Uani 1 1 d . . . . .
C00E C 0.4779(6) 0.6476(4) 0.2319(5) 0.0462(11) Uani 1 1 d . . . . .
H00E H 0.459448 0.622557 0.150671 0.055 Uiso 1 1 calc R U . . .
C00F C 0.6140(6) 0.4446(4) 0.1507(5) 0.0504(13) Uani 1 1 d . . . . .
H00F H 0.538596 0.460074 0.097219 0.060 Uiso 1 1 calc R U . . .
C00G C 0.8365(6) 0.8469(5) 0.5253(5) 0.0517(12) Uani 1 1 d . . . . .
C00H C 0.7607(5) 0.4861(5) 0.3391(5) 0.0475(12) Uani 1 1 d . . . . .
O00I O 0.6519(8) 0.6721(4) 0.0028(6) 0.0999(19) Uani 1 1 d . . . . .
C00J C 0.6705(6) 0.5226(5) 0.7136(5) 0.0484(12) Uani 1 1 d . . . . .
C00K C 0.6944(7) 0.3583(5) 0.1237(6) 0.0586(15) Uani 1 1 d . . . . .
H00K H 0.671776 0.313557 0.053403 0.070 Uiso 1 1 calc R U . . .
C00L C 0.7805(6) 0.6059(5) 0.7341(5) 0.0523(13) Uani 1 1 d . . . . .
H00A H 0.797066 0.629618 0.819711 0.063 Uiso 1 1 calc R U . . .
H00B H 0.856875 0.569108 0.714620 0.063 Uiso 1 1 calc R U . . .
C00M C 0.5468(8) 0.3689(6) 0.7751(8) 0.0702(19) Uani 1 1 d . . . . .
H00M H 0.529784 0.315328 0.833209 0.084 Uiso 1 1 calc R U . . .
C00N C 0.4736(7) 0.3725(6) 0.6608(8) 0.0704(19) Uani 1 1 d . . . . .
H00N H 0.406199 0.321034 0.640282 0.084 Uiso 1 1 calc R U . . .
C00O C 0.6453(6) 0.4452(5) 0.8023(6) 0.0588(14) Uani 1 1 d . . . . .
H00O H 0.695211 0.445160 0.880116 0.071 Uiso 1 1 calc R U . . .
C00P C 0.8554(6) 0.7862(5) 0.6484(6) 0.0591(14) Uani 1 1 d . . . . .
H00C H 0.934888 0.743138 0.659491 0.071 Uiso 1 1 calc R U . . .
H00D H 0.860554 0.842639 0.714101 0.071 Uiso 1 1 calc R U . . .
C00Q C 0.2979(6) 0.7871(4) 0.1770(6) 0.0515(13) Uani 1 1 d . . . . .
C00R C 0.8432(6) 0.4008(5) 0.3082(6) 0.0569(14) Uani 1 1 d . . . . .
H00R H 0.920412 0.386289 0.359230 0.068 Uiso 1 1 calc R U . . .
C00S C 0.3356(7) 0.8671(5) 0.4215(6) 0.0617(15) Uani 1 1 d . . . . .
H00S H 0.346937 0.893420 0.502362 0.074 Uiso 1 1 calc R U . . .
C00T C 0.2691(6) 0.7506(6) 0.0534(6) 0.0653(16) Uani 1 1 d . . . . .
H00T H 0.316954 0.691307 0.026734 0.078 Uiso 1 1 calc R U . . .
C00U C 0.9026(7) 0.9460(6) 0.5069(6) 0.0729(18) Uani 1 1 d . . . . .
H00U H 0.957455 0.980050 0.571589 0.087 Uiso 1 1 calc R U . . .
C00V C 0.7388(8) 0.8446(6) 0.3218(6) 0.0707(18) Uani 1 1 d . . . . .
H00V H 0.681777 0.810469 0.258900 0.085 Uiso 1 1 calc R U . . .
C00W C 0.4998(7) 0.4526(6) 0.5763(7) 0.0685(16) Uani 1 1 d . . . . .
H00W H 0.448320 0.455325 0.499409 0.082 Uiso 1 1 calc R U . . .
O00X O 0.6128(9) 0.8640(7) 0.0385(5) 0.131(3) Uani 1 1 d . . . . .
C00Y C 0.2443(7) 0.9142(5) 0.3375(7) 0.0702(18) Uani 1 1 d . . . . .
H00Y H 0.193902 0.972924 0.361396 0.084 Uiso 1 1 calc R U . . .
C00Z C 0.8087(7) 0.3383(5) 0.2010(6) 0.0587(16) Uani 1 1 d . . . . .
H00Z H 0.863608 0.281651 0.180480 0.070 Uiso 1 1 calc R U . . .
C010 C 0.2223(6) 0.8767(5) 0.2128(7) 0.0596(15) Uani 1 1 d . . . . .
C011 C 0.8857(8) 0.9937(7) 0.3908(7) 0.084(2) Uani 1 1 d . . . . .
H011 H 0.930202 1.059947 0.375884 0.101 Uiso 1 1 calc R U . . .
C012 C 0.1235(7) 0.9260(6) 0.1257(8) 0.0765(19) Uani 1 1 d . . . . .
H012 H 0.073969 0.985003 0.150442 0.092 Uiso 1 1 calc R U . . .
C013 C 0.1730(8) 0.7995(6) -0.0288(8) 0.081(2) Uani 1 1 d . . . . .
H013 H 0.156336 0.772831 -0.109528 0.097 Uiso 1 1 calc R U . . .
C014 C 0.0998(7) 0.8895(7) 0.0081(8) 0.079(2) Uani 1 1 d . . . . .
H014 H 0.035480 0.923622 -0.047949 0.095 Uiso 1 1 calc R U . . .
C015 C 0.8031(8) 0.9430(7) 0.2973(7) 0.086(2) Uani 1 1 d . . . . .
H015 H 0.790550 0.974532 0.218489 0.103 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
Fe01 O003 1.916(4) . ?
Fe01 O004 1.930(4) . ?
Fe01 N005 2.136(4) . ?
Fe01 N007 2.088(5) . ?
Fe01 N008 2.121(5) . ?
Fe01 N009 2.130(5) . ?
Cl02 O006 1.437(5) . ?
Cl02 O00B 1.416(6) . ?
Cl02 O00I 1.408(5) . ?
Cl02 O00X 1.391(6) . ?
O003 C00D 1.311(7) . ?
O004 C00H 1.338(7) . ?
N005 H005 0.9800 . ?
N005 C00L 1.472(7) . ?
N005 C00P 1.471(7) . ?
N007 C00A 1.421(7) . ?
N007 C00E 1.292(7) . ?
N008 C00G 1.335(8) . ?
N008 C00V 1.335(8) . ?
N009 C00J 1.347(8) . ?
N009 C00W 1.337(8) . ?
C00A C00F 1.393(8) . ?
C00A C00H 1.407(8) . ?
C00C C00D 1.408(8) . ?
C00C C00E 1.428(7) . ?
C00C C00Q 1.452(8) . ?
C00D C00S 1.418(8) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00F C00K 1.379(8) . ?
C00G C00P 1.511(8) . ?
C00G C00U 1.378(8) . ?
C00H C00R 1.399(8) . ?
C00J C00L 1.503(9) . ?
C00J C00O 1.384(8) . ?
C00K H00K 0.9300 . ?
C00K C00Z 1.382(10) . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00M H00M 0.9300 . ?
C00M C00N 1.366(11) . ?
C00M C00O 1.364(10) . ?
C00N H00N 0.9300 . ?
C00N C00W 1.374(10) . ?
C00O H00O 0.9300 . ?
C00P H00C 0.9700 . ?
C00P H00D 0.9700 . ?
C00Q C00T 1.410(9) . ?
C00Q C010 1.407(8) . ?
C00R H00R 0.9300 . ?
C00R C00Z 1.381(9) . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.341(10) . ?
C00T H00T 0.9300 . ?
C00T C013 1.370(10) . ?
C00U H00U 0.9300 . ?
C00U C011 1.377(10) . ?
C00V H00V 0.9300 . ?
C00V C015 1.378(9) . ?
C00W H00W 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.422(10) . ?
C00Z H00Z 0.9300 . ?
C010 C012 1.420(10) . ?
C011 H011 0.9300 . ?
C011 C015 1.370(10) . ?
C012 H012 0.9300 . ?
C012 C014 1.345(11) . ?
C013 H013 0.9300 . ?
C013 C014 1.400(10) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?

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
O003 Fe01 O004 166.63(17) . . ?
O003 Fe01 N005 95.92(18) . . ?
O003 Fe01 N007 85.49(17) . . ?
O003 Fe01 N008 92.1(2) . . ?
O003 Fe01 N009 91.20(18) . . ?
O004 Fe01 N005 97.38(17) . . ?
O004 Fe01 N007 81.30(17) . . ?
O004 Fe01 N008 92.17(19) . . ?
O004 Fe01 N009 90.59(18) . . ?
N007 Fe01 N005 176.86(17) . . ?
N007 Fe01 N008 99.90(17) . . ?
N007 Fe01 N009 106.34(18) . . ?
N008 Fe01 N005 77.26(18) . . ?
N008 Fe01 N009 153.73(18) . . ?
N009 Fe01 N005 76.47(18) . . ?
O00B Cl02 O006 107.6(3) . . ?
O00I Cl02 O006 109.9(4) . . ?
O00I Cl02 O00B 108.7(4) . . ?
O00X Cl02 O006 108.9(3) . . ?
O00X Cl02 O00B 110.5(5) . . ?
O00X Cl02 O00I 111.2(5) . . ?
C00D O003 Fe01 133.2(3) . . ?
C00H O004 Fe01 115.5(3) . . ?
Fe01 N005 H005 106.5 . . ?
C00L N005 Fe01 108.7(3) . . ?
C00L N005 H005 106.5 . . ?
C00P N005 Fe01 113.6(3) . . ?
C00P N005 H005 106.5 . . ?
C00P N005 C00L 114.6(5) . . ?
C00A N007 Fe01 110.2(3) . . ?
C00E N007 Fe01 126.0(4) . . ?
C00E N007 C00A 123.2(5) . . ?
C00G N008 Fe01 117.3(4) . . ?
C00G N008 C00V 119.7(5) . . ?
C00V N008 Fe01 122.9(4) . . ?
C00J N009 Fe01 115.2(4) . . ?
C00W N009 Fe01 126.2(4) . . ?
C00W N009 C00J 118.5(5) . . ?
C00F C00A N007 126.6(5) . . ?
C00F C00A C00H 120.2(5) . . ?
C00H C00A N007 113.1(5) . . ?
C00D C00C C00E 120.9(5) . . ?
C00D C00C C00Q 118.7(5) . . ?
C00E C00C C00Q 120.4(5) . . ?
O003 C00D C00C 123.3(5) . . ?
O003 C00D C00S 116.8(5) . . ?
C00C C00D C00S 119.9(6) . . ?
N007 C00E C00C 126.9(5) . . ?
N007 C00E H00E 116.5 . . ?
C00C C00E H00E 116.5 . . ?
C00A C00F H00F 120.1 . . ?
C00K C00F C00A 119.8(6) . . ?
C00K C00F H00F 120.1 . . ?
N008 C00G C00P 116.7(5) . . ?
N008 C00G C00U 121.6(6) . . ?
C00U C00G C00P 121.6(6) . . ?
O004 C00H C00A 119.2(5) . . ?
O004 C00H C00R 121.7(5) . . ?
C00R C00H C00A 119.2(5) . . ?
N009 C00J C00L 115.6(5) . . ?
N009 C00J C00O 121.3(6) . . ?
C00O C00J C00L 123.1(6) . . ?
C00F C00K H00K 120.0 . . ?
C00F C00K C00Z 120.0(6) . . ?
C00Z C00K H00K 120.0 . . ?
N005 C00L C00J 108.9(5) . . ?
N005 C00L H00A 109.9 . . ?
N005 C00L H00B 109.9 . . ?
C00J C00L H00A 109.9 . . ?
C00J C00L H00B 109.9 . . ?
H00A C00L H00B 108.3 . . ?
C00N C00M H00M 120.6 . . ?
C00O C00M H00M 120.6 . . ?
C00O C00M C00N 118.8(7) . . ?
C00M C00N H00N 120.1 . . ?
C00M C00N C00W 119.7(7) . . ?
C00W C00N H00N 120.1 . . ?
C00J C00O H00O 120.2 . . ?
C00M C00O C00J 119.7(7) . . ?
C00M C00O H00O 120.2 . . ?
N005 C00P C00G 109.9(5) . . ?
N005 C00P H00C 109.7 . . ?
N005 C00P H00D 109.7 . . ?
C00G C00P H00C 109.7 . . ?
C00G C00P H00D 109.7 . . ?
H00C C00P H00D 108.2 . . ?
C00T C00Q C00C 123.9(5) . . ?
C010 C00Q C00C 119.5(6) . . ?
C010 C00Q C00T 116.6(6) . . ?
C00H C00R H00R 120.3 . . ?
C00Z C00R C00H 119.4(6) . . ?
C00Z C00R H00R 120.3 . . ?
C00D C00S H00S 119.5 . . ?
C00Y C00S C00D 121.1(6) . . ?
C00Y C00S H00S 119.5 . . ?
C00Q C00T H00T 118.9 . . ?
C013 C00T C00Q 122.2(6) . . ?
C013 C00T H00T 118.9 . . ?
C00G C00U H00U 120.7 . . ?
C011 C00U C00G 118.6(6) . . ?
C011 C00U H00U 120.7 . . ?
N008 C00V H00V 119.3 . . ?
N008 C00V C015 121.4(7) . . ?
C015 C00V H00V 119.3 . . ?
N009 C00W C00N 121.9(7) . . ?
N009 C00W H00W 119.0 . . ?
C00N C00W H00W 119.0 . . ?
C00S C00Y H00Y 119.1 . . ?
C00S C00Y C010 121.8(5) . . ?
C010 C00Y H00Y 119.1 . . ?
C00K C00Z H00Z 119.3 . . ?
C00R C00Z C00K 121.4(5) . . ?
C00R C00Z H00Z 119.3 . . ?
C00Q C010 C00Y 119.0(6) . . ?
C00Q C010 C012 120.0(7) . . ?
C012 C010 C00Y 121.0(6) . . ?
C00U C011 H011 120.2 . . ?
C015 C011 C00U 119.7(6) . . ?
C015 C011 H011 120.2 . . ?
C010 C012 H012 119.2 . . ?
C014 C012 C010 121.6(6) . . ?
C014 C012 H012 119.2 . . ?
C00T C013 H013 119.8 . . ?
C00T C013 C014 120.3(7) . . ?
C014 C013 H013 119.8 . . ?
C012 C014 C013 119.3(7) . . ?
C012 C014 H014 120.4 . . ?
C013 C014 H014 120.4 . . ?
C00V C015 H015 120.5 . . ?
C011 C015 C00V 118.9(7) . . ?
C011 C015 H015 120.5 . . ?

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
Fe01 O003 C00D C00C 18.9(8) . . . . ?
Fe01 O003 C00D C00S -161.3(4) . . . . ?
Fe01 O004 C00H C00A 6.2(6) . . . . ?
Fe01 O004 C00H C00R -174.0(4) . . . . ?
Fe01 N005 C00L C00J -41.4(5) . . . . ?
Fe01 N005 C00P C00G 25.3(6) . . . . ?
Fe01 N007 C00A C00F 172.9(4) . . . . ?
Fe01 N007 C00A C00H -5.8(5) . . . . ?
Fe01 N007 C00E C00C -9.8(8) . . . . ?
Fe01 N008 C00G C00P 5.4(7) . . . . ?
Fe01 N008 C00G C00U -177.2(5) . . . . ?
Fe01 N008 C00V C015 177.7(6) . . . . ?
Fe01 N009 C00J C00L 0.5(6) . . . . ?
Fe01 N009 C00J C00O -178.8(4) . . . . ?
Fe01 N009 C00W C00N 176.9(5) . . . . ?
O003 C00D C00S C00Y -179.8(6) . . . . ?
O004 C00H C00R C00Z 178.4(5) . . . . ?
N007 C00A C00F C00K -178.1(5) . . . . ?
N007 C00A C00H O004 0.2(7) . . . . ?
N007 C00A C00H C00R -179.6(5) . . . . ?
N008 C00G C00P N005 -20.2(7) . . . . ?
N008 C00G C00U C011 -0.5(11) . . . . ?
N008 C00V C015 C011 -0.8(13) . . . . ?
N009 C00J C00L N005 27.5(7) . . . . ?
N009 C00J C00O C00M 2.0(9) . . . . ?
C00A N007 C00E C00C 179.9(5) . . . . ?
C00A C00F C00K C00Z -2.4(8) . . . . ?
C00A C00H C00R C00Z -1.8(8) . . . . ?
C00C C00D C00S C00Y 0.0(9) . . . . ?
C00C C00Q C00T C013 179.9(7) . . . . ?
C00C C00Q C010 C00Y -1.8(8) . . . . ?
C00C C00Q C010 C012 180.0(6) . . . . ?
C00D C00C C00E N007 -2.8(8) . . . . ?
C00D C00C C00Q C00T -177.5(6) . . . . ?
C00D C00C C00Q C010 2.1(8) . . . . ?
C00D C00S C00Y C010 0.4(10) . . . . ?
C00E N007 C00A C00F -15.4(8) . . . . ?
C00E N007 C00A C00H 165.9(5) . . . . ?
C00E C00C C00D O003 -0.4(8) . . . . ?
C00E C00C C00D C00S 179.9(5) . . . . ?
C00E C00C C00Q C00T 1.4(8) . . . . ?
C00E C00C C00Q C010 -178.9(5) . . . . ?
C00F C00A C00H O004 -178.6(5) . . . . ?
C00F C00A C00H C00R 1.6(8) . . . . ?
C00F C00K C00Z C00R 2.2(9) . . . . ?
C00G N008 C00V C015 1.2(11) . . . . ?
C00G C00U C011 C015 0.9(13) . . . . ?
C00H C00A C00F C00K 0.5(8) . . . . ?
C00H C00R C00Z C00K 0.0(9) . . . . ?
C00J N009 C00W C00N -0.6(10) . . . . ?
C00L N005 C00P C00G 151.1(5) . . . . ?
C00L C00J C00O C00M -177.2(6) . . . . ?
C00M C00N C00W N009 1.3(11) . . . . ?
C00N C00M C00O C00J -1.3(10) . . . . ?
C00O C00J C00L N005 -153.2(5) . . . . ?
C00O C00M C00N C00W -0.3(11) . . . . ?
C00P N005 C00L C00J -169.7(4) . . . . ?
C00P C00G C00U C011 176.7(7) . . . . ?
C00Q C00C C00D O003 178.5(5) . . . . ?
C00Q C00C C00D C00S -1.2(8) . . . . ?
C00Q C00C C00E N007 178.3(5) . . . . ?
C00Q C00T C013 C014 0.5(12) . . . . ?
C00Q C010 C012 C014 -0.2(11) . . . . ?
C00S C00Y C010 C00Q 0.5(10) . . . . ?
C00S C00Y C010 C012 178.8(7) . . . . ?
C00T C00Q C010 C00Y 177.9(6) . . . . ?
C00T C00Q C010 C012 -0.4(9) . . . . ?
C00T C013 C014 C012 -1.1(13) . . . . ?
C00U C00G C00P N005 162.4(6) . . . . ?
C00U C011 C015 C00V -0.3(13) . . . . ?
C00V N008 C00G C00P -177.9(6) . . . . ?
C00V N008 C00G C00U -0.5(10) . . . . ?
C00W N009 C00J C00L 178.3(5) . . . . ?
C00W N009 C00J C00O -1.0(8) . . . . ?
C00Y C010 C012 C014 -178.4(7) . . . . ?
C010 C00Q C00T C013 0.3(10) . . . . ?
C010 C012 C014 C013 1.0(12) . . . . ?

_olex2_exptl_crystal_mounting_method NA
_olex2_submission_original_sample_id Fe3
_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 1.534
_oxdiff_exptl_absorpt_empirical_full_min 0.647
_chemical_properties_physical    Light-sensitive,Photo-sensitive
