# 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_rdt54b-300k
_database_code_depnum_ccdc_archive 'CCDC 2220036'
loop_
_audit_author_name
_audit_author_address
'David J. Harding and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
_audit_creation_date             2020-04-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Fe I2 N4 O2, N O3, 2(C H4 O)'
_chemical_formula_sum            'C34 H28 Fe I2 N5 O7'
_chemical_formula_weight         928.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H28FeI2N5O7
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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      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                   12.0079(9)
_cell_length_b                   12.4717(10)
_cell_length_c                   12.8977(5)
_cell_angle_alpha                80.540(5)
_cell_angle_beta                 69.855(5)
_cell_angle_gamma                69.795(7)
_cell_volume                     1699.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17300
_cell_measurement_temperature    300.0(2)
_cell_measurement_theta_max      68.4160
_cell_measurement_theta_min      3.6160
_shelx_estimated_absorpt_T_max   0.427
_shelx_estimated_absorpt_T_min   0.032
_exptl_absorpt_coefficient_mu    18.295
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             910
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 5 0.3462
-4 -5 0 0.0551
-2 -1 -5 0.1798
4 5 0 0.0510
5 -1 0 0.0297
-5 1 0 0.0260
2 -5 0 0.0557
-1 0 5 0.3405

_exptl_crystal_size_max          0.609
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.056
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0149 -2.0569 4.9778 0.0167 0.1932 -0.6747
-3.9611 -5.0473 -0.0376 0.0690 0.6994 -0.1868
-1.9897 -0.9650 -5.0002 0.0706 0.1917 0.5637
3.9611 5.0473 0.0376 -0.0690 -0.6994 0.1868
5.0353 -0.9149 -0.0063 0.6795 -0.3628 -0.0223
-5.0353 0.9149 0.0063 -0.6795 0.3628 0.0223
2.0673 -4.9494 -0.0363 0.7576 0.1794 -0.1712
-1.0130 -0.0804 4.9922 -0.3093 0.1388 -0.6068

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25766
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.570
_diffrn_reflns_theta_min         3.655
_diffrn_ambient_temperature      300.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -31.00   0.50    1.00    --  -40.91 -22.00  48.00  158
  2  ω    -28.00  51.00   0.50    1.00    --   40.91 -22.00  48.00  158
  3  ω     31.00 110.00   0.50    1.00    --   40.91  22.00-145.00  158
  4  ω     28.00 106.00   0.50    3.00    --   96.59 -22.00  48.00  156
  5  ω     87.00 157.00   0.50    3.00    --   96.59  22.00-145.00  140
  6  ω    -50.00  28.00   0.50    1.00    --  -40.91  22.00-145.00  156
  7  ω    -97.00 -14.00   0.50    1.00    --  -40.91 138.00-180.00  166
  8  ω    -66.00  24.00   0.50    1.00    --  -40.91  77.00  90.00  180
  9  ω    -77.00  14.00   0.50    1.00    --  -40.91 104.00 120.00  182
 10  ω    -50.00  27.00   0.50    1.00    --  -40.91  25.00  90.00  154
 11  ω    -57.00  22.00   0.50    1.00    --  -40.91  50.00 -30.00  158
 12  ω    -53.00  23.00   0.50    1.00    --  -40.91  37.00 -30.00  152
 13  ω     29.00 105.00   0.50    1.00    --   40.91  37.00 -90.00  152
 14  ω    -32.00  63.00   0.50    1.00    --   40.91 -12.00 -90.00  190
 15  ω     15.00  42.00   0.50    1.00    --   40.91  81.00  48.42   54
 16  ω     14.00  97.00   0.50    1.00    --   40.91-138.00-120.00  166
 17  ω     16.00  42.00   0.50    1.00    --   40.91  79.00   6.21   52
 18  ω     16.00  42.00   0.50    1.00    --   40.91  78.00 -36.29   52
 19  ω     34.00 113.00   0.50    3.00    --   96.59 -50.00-150.00  158
 20  ω     31.00 106.00   0.50    3.00    --   96.59 -33.00 -60.00  150
 21  ω     33.00 126.00   0.50    3.00    --   96.59-144.00  90.00  186
 22  ω     32.00 122.00   0.50    3.00    --   96.59 -77.00 -30.00  180
 23  ω     27.00 105.00   0.50    3.00    --   96.59 -96.00  90.00  156
 24  ω     33.00 126.00   0.50    3.00    --   96.59-144.00 -90.00  186
 25  ω     33.00 118.00   0.50    3.00    --   96.59 -68.00  90.00  170
 26  ω     31.00 124.00   0.50    3.00    --   96.59 -86.00-120.00  186
 27  ω     32.00 109.00   0.50    3.00    --   96.59-117.00  90.00  154
 28  ω     88.00 157.00   0.50    3.00    --   96.59  25.00  90.00  138
 29  ω     83.00 157.00   0.50    3.00    --   96.59  17.00 -30.00  148
 30  ω     78.00 157.00   0.50    3.00    --   96.59  59.00  60.00  158
 31  ω     34.00 110.00   0.50    3.00    --   96.59 -42.00 120.00  152
 32  ω     32.00 109.00   0.50    3.00    --   96.59-117.00-120.00  154
 33  ω     31.00 106.00   0.50    3.00    --   96.59 -33.00-150.00  150
 34  ω     33.00 126.00   0.50    3.00    --   96.59-144.00   0.00  186
 35  ω     81.00 157.00   0.50    3.00    --   96.59 117.00 120.00  152
 36  ω     84.00 157.00   0.50    3.00    --   96.59  42.00   0.00  146
 37  ω     32.00 109.00   0.50    3.00    --   96.59-117.00-180.00  154
 38  ω     32.00 109.00   0.50    3.00    --   96.59-117.00 -90.00  154
 39  ω     27.00 105.00   0.50    3.00    --   96.59 -96.00 120.00  156
 40  ω     34.00 110.00   0.50    3.00    --   96.59 -42.00  30.00  152
 41  ω     81.00 157.00   0.50    3.00    --   96.59  50.00-120.00  152
 42  ω   -105.00 -29.00   0.50    1.00    --  -40.91 -37.00 120.00  152
 43  ω   -104.00 -23.00   0.50    1.00    --  -40.91 -54.00  88.85  162
 44  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00   0.00  166
 45  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00 -90.00  166
 46  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00  30.00  166
 47  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00 -60.00  166
 48  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00-180.00  166
 49  ω     16.00  42.00   0.50    1.00    --   40.91  80.00-137.27   52
 50  ω     15.00  42.00   0.50    1.00    --   40.91  81.00  25.72   54
 51  ω     16.00  42.00   0.50    1.00    --   40.91  79.00 133.45   52
 52  ω     16.00  42.00   0.50    1.00    --   40.91  79.00-153.74   52
 53  ω     16.00  42.00   0.50    1.00    --   40.91  76.00 103.23   52
 54  ω     15.00  42.00   0.50    1.00    --   40.91  82.00 159.04   54
 55  ω     16.00  42.00   0.50    1.00    --   40.91  79.00 -73.73   52
 56  ω     16.00  42.00   0.50    1.00    --   40.91  79.00-101.35   52
 57  ω     79.00 157.00   0.50    3.00    --   96.59  57.00  28.20  156
 58  ω     78.00 157.00   0.50    3.00    --   96.59  59.00 120.00  158
;
_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      0.1159361000
_diffrn_orient_matrix_UB_12      -0.1043537000
_diffrn_orient_matrix_UB_13      -0.0401209000
_diffrn_orient_matrix_UB_21      -0.0850935000
_diffrn_orient_matrix_UB_22      -0.0718491000
_diffrn_orient_matrix_UB_23      0.0093800000
_diffrn_orient_matrix_UB_31      0.0020203000
_diffrn_orient_matrix_UB_32      0.0363203000
_diffrn_orient_matrix_UB_33      -0.1205506000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5491
_reflns_number_total             6209
_reflns_odcompleteness_completeness 99.75
_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 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.064
_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)+(0.0825P)²+5.5550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1612
_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
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C28(H28), C30(H30), C31(H31)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
2.c Idealised tetrahedral OH refined as rotating group:
 O6(H6A), O7(H7A)
;
_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
I1 I 0.68492(5) 0.94709(4) 0.40848(4) 0.06109(18) Uani 1 1 d . . . . .
I2 I 0.69721(5) 0.02236(4) -0.05097(4) 0.06170(18) Uani 1 1 d . . . . .
Fe1 Fe 0.37136(9) 0.55674(8) 0.29212(7) 0.0362(2) Uani 1 1 d . . . . .
O1 O 0.4827(4) 0.6456(4) 0.2290(3) 0.0478(10) Uani 1 1 d . . . . .
O2 O 0.4989(4) 0.4114(4) 0.2739(4) 0.0466(10) Uani 1 1 d . . . . .
N1 N 0.2400(5) 0.4736(4) 0.4014(4) 0.0398(11) Uani 1 1 d . . . . .
N2 N 0.3629(4) 0.5905(4) 0.4503(4) 0.0354(10) Uani 1 1 d . . . . .
N3 N 0.2151(5) 0.7038(4) 0.2827(4) 0.0416(11) Uani 1 1 d . . . . .
N4 N 0.3384(5) 0.5324(4) 0.1483(4) 0.0387(10) Uani 1 1 d . . . . .
C00N C 0.5380(6) 0.3309(5) 0.2042(5) 0.0406(13) Uani 1 1 d . . . . .
C1 C 0.1834(7) 0.4157(6) 0.3713(6) 0.0518(16) Uani 1 1 d . . . . .
H1 H 0.194503 0.413586 0.296616 0.062 Uiso 1 1 calc R U . . .
C2 C 0.1063(7) 0.3569(6) 0.4503(7) 0.0555(17) Uani 1 1 d . . . . .
H2 H 0.066794 0.317130 0.427415 0.067 Uiso 1 1 calc R U . . .
C3 C 0.0906(7) 0.3588(6) 0.5586(6) 0.0527(16) Uani 1 1 d . . . . .
H3 H 0.040620 0.319688 0.610587 0.063 Uiso 1 1 calc R U . . .
C4 C 0.1491(6) 0.4192(6) 0.5933(6) 0.0480(15) Uani 1 1 d . . . . .
C5 C 0.1369(8) 0.4265(7) 0.7052(6) 0.0609(19) Uani 1 1 d . . . . .
H5 H 0.088094 0.388997 0.760703 0.073 Uiso 1 1 calc R U . . .
C6 C 0.1962(8) 0.4879(7) 0.7323(6) 0.0612(19) Uani 1 1 d . . . . .
H6 H 0.186000 0.493450 0.806265 0.073 Uiso 1 1 calc R U . . .
C7 C 0.2733(7) 0.5435(6) 0.6489(5) 0.0482(15) Uani 1 1 d . . . . .
H7 H 0.315074 0.583402 0.668515 0.058 Uiso 1 1 calc R U . . .
C8 C 0.2868(5) 0.5393(5) 0.5408(5) 0.0376(12) Uani 1 1 d . . . . .
C9 C 0.2239(6) 0.4771(5) 0.5121(5) 0.0396(12) Uani 1 1 d . . . . .
C10 C 0.4194(6) 0.6551(5) 0.4672(5) 0.0396(12) Uani 1 1 d . . . . .
H10 H 0.410799 0.662362 0.540358 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4926(6) 0.7153(5) 0.3856(5) 0.0394(12) Uani 1 1 d . . . . .
C12 C 0.5409(6) 0.7844(5) 0.4242(5) 0.0442(14) Uani 1 1 d . . . . .
H12 H 0.523770 0.787625 0.499844 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6118(6) 0.8460(6) 0.3526(6) 0.0470(14) Uani 1 1 d . . . . .
C14 C 0.6356(7) 0.8429(7) 0.2380(6) 0.0554(17) Uani 1 1 d . . . . .
H14 H 0.682112 0.886661 0.188716 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5914(7) 0.7768(6) 0.1989(5) 0.0517(16) Uani 1 1 d . . . . .
H15 H 0.609192 0.774879 0.122973 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5192(6) 0.7112(5) 0.2710(5) 0.0425(13) Uani 1 1 d . . . . .
C17 C 0.1577(7) 0.7869(6) 0.3529(6) 0.0498(15) Uani 1 1 d . . . . .
H17 H 0.182342 0.780241 0.415231 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0616(7) 0.8842(6) 0.3373(7) 0.0593(18) Uani 1 1 d . . . . .
H18 H 0.023822 0.940702 0.388549 0.071 Uiso 1 1 calc R U . . .
C19 C 0.0241(7) 0.8957(6) 0.2481(6) 0.0564(17) Uani 1 1 d . . . . .
H19 H -0.038606 0.960889 0.236700 0.068 Uiso 1 1 calc R U . . .
C20 C 0.0808(6) 0.8076(6) 0.1710(6) 0.0487(15) Uani 1 1 d . . . . .
C21 C 0.0494(8) 0.8107(7) 0.0752(7) 0.063(2) Uani 1 1 d . . . . .
H21 H -0.014683 0.872209 0.060126 0.075 Uiso 1 1 calc R U . . .
C22 C 0.1112(8) 0.7251(8) 0.0045(7) 0.066(2) Uani 1 1 d . . . . .
H22 H 0.089390 0.729122 -0.058876 0.079 Uiso 1 1 calc R U . . .
C23 C 0.2077(7) 0.6303(7) 0.0249(6) 0.0549(17) Uani 1 1 d . . . . .
H23 H 0.248836 0.572213 -0.024699 0.066 Uiso 1 1 calc R U . . .
C24 C 0.2416(6) 0.6231(6) 0.1181(5) 0.0424(13) Uani 1 1 d . . . . .
C25 C 0.1781(6) 0.7127(5) 0.1923(5) 0.0429(13) Uani 1 1 d . . . . .
C26 C 0.3991(6) 0.4431(6) 0.0895(5) 0.0423(13) Uani 1 1 d . . . . .
H26 H 0.379142 0.443223 0.025876 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4932(6) 0.3451(5) 0.1127(5) 0.0409(13) Uani 1 1 d . . . . .
C28 C 0.5411(7) 0.2544(6) 0.0401(5) 0.0474(15) Uani 1 1 d . . . . .
H28 H 0.512162 0.262397 -0.019860 0.057 Uiso 1 1 calc R U . . .
C29 C 0.6292(7) 0.1556(5) 0.0577(5) 0.0465(14) Uani 1 1 d . . . . .
C30 C 0.6750(7) 0.1429(6) 0.1457(6) 0.0513(16) Uani 1 1 d . . . . .
H30 H 0.736262 0.075872 0.156134 0.062 Uiso 1 1 calc R U . . .
C31 C 0.6298(7) 0.2293(6) 0.2174(5) 0.0492(15) Uani 1 1 d . . . . .
H31 H 0.661279 0.219749 0.276060 0.059 Uiso 1 1 calc R U . . .
O3 O 0.1898(7) 0.8369(6) 0.5938(6) 0.0844(18) Uani 1 1 d . . . . .
O4 O 0.0102(7) 0.8273(7) 0.6148(5) 0.0857(19) Uani 1 1 d . . . . .
O5 O 0.0688(9) 0.8176(8) 0.7556(6) 0.107(3) Uani 1 1 d . . . . .
N5 N 0.0905(7) 0.8253(5) 0.6558(6) 0.0592(15) Uani 1 1 d . . . . .
O6 O 0.2241(9) 0.3374(9) 0.0825(10) 0.123(3) Uani 1 1 d . . . . .
H6A H 0.220695 0.298230 0.140471 0.184 Uiso 1 1 calc R U . . .
C32 C 0.1188(12) 0.3560(14) 0.0562(12) 0.122(5) Uani 1 1 d . . . . .
H32A H 0.136130 0.306640 -0.001045 0.183 Uiso 1 1 calc R U . . .
H32B H 0.090377 0.434292 0.030569 0.183 Uiso 1 1 calc R U . . .
H32C H 0.055359 0.340103 0.120411 0.183 Uiso 1 1 calc R U . . .
O7 O 0.2242(7) 0.1506(7) 0.2278(6) 0.090(2) Uani 1 1 d . . . . .
H7A H 0.194195 0.218938 0.239550 0.136 Uiso 1 1 calc R U . . .
C33 C 0.3089(13) 0.0983(12) 0.2860(10) 0.112(4) Uani 1 1 d . . . . .
H33A H 0.390876 0.099034 0.240182 0.168 Uiso 1 1 calc R U . . .
H33B H 0.309400 0.020638 0.306866 0.168 Uiso 1 1 calc R U . . .
H33C H 0.285094 0.139026 0.351226 0.168 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
I1 C13 2.093(6) . ?
I2 C29 2.106(6) . ?
Fe1 O1 1.912(4) . ?
Fe1 O2 1.913(5) . ?
Fe1 N1 2.160(5) . ?
Fe1 N2 2.111(5) . ?
Fe1 N3 2.146(5) . ?
Fe1 N4 2.113(5) . ?
O1 C16 1.308(8) . ?
O2 C00N 1.310(7) . ?
N1 C1 1.321(8) . ?
N1 C9 1.379(8) . ?
N2 C8 1.424(7) . ?
N2 C10 1.302(8) . ?
N3 C17 1.324(9) . ?
N3 C25 1.360(8) . ?
N4 C24 1.429(8) . ?
N4 C26 1.297(8) . ?
C00N C27 1.421(8) . ?
C00N C31 1.394(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.417(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.347(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(10) . ?
C4 C5 1.416(10) . ?
C4 C9 1.406(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.360(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.417(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.354(9) . ?
C8 C9 1.414(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.416(8) . ?
C11 C12 1.418(8) . ?
C11 C16 1.407(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.358(9) . ?
C13 C14 1.410(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.403(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.343(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.426(11) . ?
C20 C21 1.403(11) . ?
C20 C25 1.415(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.352(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.404(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(9) . ?
C24 C25 1.416(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.420(9) . ?
C27 C28 1.419(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.365(10) . ?
C29 C30 1.387(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(9) . ?
C31 H31 0.9300 . ?
O3 N5 1.227(9) . ?
O4 N5 1.242(9) . ?
O5 N5 1.216(9) . ?
O6 H6A 0.8200 . ?
O6 C32 1.354(14) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O7 H7A 0.8200 . ?
O7 C33 1.389(12) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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 95.6(2) . . ?
O1 Fe1 N1 165.60(18) . . ?
O1 Fe1 N2 88.48(18) . . ?
O1 Fe1 N3 90.7(2) . . ?
O1 Fe1 N4 99.79(18) . . ?
O2 Fe1 N1 89.2(2) . . ?
O2 Fe1 N2 99.27(18) . . ?
O2 Fe1 N3 165.30(19) . . ?
O2 Fe1 N4 88.80(18) . . ?
N2 Fe1 N1 77.32(18) . . ?
N2 Fe1 N3 94.16(19) . . ?
N2 Fe1 N4 167.9(2) . . ?
N3 Fe1 N1 88.01(19) . . ?
N4 Fe1 N1 93.88(19) . . ?
N4 Fe1 N3 77.0(2) . . ?
C16 O1 Fe1 133.2(4) . . ?
C00N O2 Fe1 133.3(4) . . ?
C1 N1 Fe1 126.3(4) . . ?
C1 N1 C9 119.5(5) . . ?
C9 N1 Fe1 114.1(4) . . ?
C8 N2 Fe1 115.2(4) . . ?
C10 N2 Fe1 124.0(4) . . ?
C10 N2 C8 120.7(5) . . ?
C17 N3 Fe1 126.0(4) . . ?
C17 N3 C25 118.7(6) . . ?
C25 N3 Fe1 115.2(4) . . ?
C24 N4 Fe1 115.0(4) . . ?
C26 N4 Fe1 124.4(4) . . ?
C26 N4 C24 120.6(5) . . ?
O2 C00N C27 122.2(6) . . ?
O2 C00N C31 119.3(5) . . ?
C31 C00N C27 118.5(6) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.5(7) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 124.1(6) . . ?
C3 C4 C9 118.1(6) . . ?
C9 C4 C5 117.8(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(6) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(6) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(6) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 N2 125.5(5) . . ?
C7 C8 C9 118.9(6) . . ?
C9 C8 N2 115.5(5) . . ?
N1 C9 C4 121.0(6) . . ?
N1 C9 C8 117.7(5) . . ?
C4 C9 C8 121.3(6) . . ?
N2 C10 H10 116.6 . . ?
N2 C10 C11 126.7(5) . . ?
C11 C10 H10 116.6 . . ?
C10 C11 C12 116.6(5) . . ?
C16 C11 C10 124.4(6) . . ?
C16 C11 C12 118.9(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 I1 121.5(5) . . ?
C12 C13 C14 119.4(6) . . ?
C14 C13 I1 119.1(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(6) . . ?
C16 C15 H15 119.4 . . ?
O1 C16 C11 122.5(6) . . ?
O1 C16 C15 118.8(6) . . ?
C15 C16 C11 118.7(6) . . ?
N3 C17 H17 118.6 . . ?
N3 C17 C18 122.8(7) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(7) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(7) . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 124.7(7) . . ?
C21 C20 C25 118.5(7) . . ?
C25 C20 C19 116.8(6) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(7) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(7) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(7) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 N4 125.9(6) . . ?
C23 C24 C25 119.0(6) . . ?
C25 C24 N4 115.1(5) . . ?
N3 C25 C20 122.1(6) . . ?
N3 C25 C24 117.6(5) . . ?
C20 C25 C24 120.3(6) . . ?
N4 C26 H26 116.8 . . ?
N4 C26 C27 126.3(5) . . ?
C27 C26 H26 116.8 . . ?
C26 C27 C00N 124.8(6) . . ?
C28 C27 C00N 118.9(6) . . ?
C28 C27 C26 116.3(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(6) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 I2 119.4(5) . . ?
C28 C29 C30 120.6(6) . . ?
C30 C29 I2 119.9(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(6) . . ?
C31 C30 H30 120.0 . . ?
C00N C31 H31 119.2 . . ?
C30 C31 C00N 121.5(6) . . ?
C30 C31 H31 119.2 . . ?
O3 N5 O4 118.5(7) . . ?
O5 N5 O3 120.7(8) . . ?
O5 N5 O4 120.6(8) . . ?
C32 O6 H6A 109.5 . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 O7 H7A 109.5 . . ?
O7 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
O7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C13 C14 C15 178.9(6) . . . . ?
I2 C29 C30 C31 -179.3(5) . . . . ?
Fe1 O1 C16 C11 10.3(10) . . . . ?
Fe1 O1 C16 C15 -172.0(5) . . . . ?
Fe1 O2 C00N C27 6.6(9) . . . . ?
Fe1 O2 C00N C31 -175.8(5) . . . . ?
Fe1 N1 C1 C2 174.9(5) . . . . ?
Fe1 N1 C9 C4 -175.0(5) . . . . ?
Fe1 N1 C9 C8 4.0(7) . . . . ?
Fe1 N2 C8 C7 175.9(5) . . . . ?
Fe1 N2 C8 C9 -2.4(6) . . . . ?
Fe1 N2 C10 C11 1.6(9) . . . . ?
Fe1 N3 C17 C18 175.5(5) . . . . ?
Fe1 N3 C25 C20 -176.6(5) . . . . ?
Fe1 N3 C25 C24 2.9(7) . . . . ?
Fe1 N4 C24 C23 176.0(5) . . . . ?
Fe1 N4 C24 C25 -3.1(6) . . . . ?
Fe1 N4 C26 C27 2.8(9) . . . . ?
O2 C00N C27 C26 -3.1(10) . . . . ?
O2 C00N C27 C28 179.3(6) . . . . ?
O2 C00N C31 C30 -179.2(6) . . . . ?
N1 C1 C2 C3 -0.5(11) . . . . ?
N2 C8 C9 N1 -1.1(8) . . . . ?
N2 C8 C9 C4 177.8(5) . . . . ?
N2 C10 C11 C12 177.4(6) . . . . ?
N2 C10 C11 C16 -2.3(10) . . . . ?
N3 C17 C18 C19 0.1(11) . . . . ?
N4 C24 C25 N3 0.1(8) . . . . ?
N4 C24 C25 C20 179.6(5) . . . . ?
N4 C26 C27 C00N -1.6(10) . . . . ?
N4 C26 C27 C28 176.1(6) . . . . ?
C00N C27 C28 C29 -0.4(9) . . . . ?
C1 N1 C9 C4 0.6(9) . . . . ?
C1 N1 C9 C8 179.5(6) . . . . ?
C1 C2 C3 C4 0.5(11) . . . . ?
C2 C3 C4 C5 179.5(7) . . . . ?
C2 C3 C4 C9 0.0(10) . . . . ?
C3 C4 C5 C6 -179.4(8) . . . . ?
C3 C4 C9 N1 -0.6(9) . . . . ?
C3 C4 C9 C8 -179.5(6) . . . . ?
C4 C5 C6 C7 -1.4(13) . . . . ?
C5 C4 C9 N1 179.9(6) . . . . ?
C5 C4 C9 C8 1.0(10) . . . . ?
C5 C6 C7 C8 1.8(12) . . . . ?
C6 C7 C8 N2 -179.1(6) . . . . ?
C6 C7 C8 C9 -0.8(10) . . . . ?
C7 C8 C9 N1 -179.6(6) . . . . ?
C7 C8 C9 C4 -0.6(9) . . . . ?
C8 N2 C10 C11 -176.8(6) . . . . ?
C9 N1 C1 C2 0.0(10) . . . . ?
C9 C4 C5 C6 0.0(11) . . . . ?
C10 N2 C8 C7 -5.6(9) . . . . ?
C10 N2 C8 C9 176.1(5) . . . . ?
C10 C11 C12 C13 -179.7(6) . . . . ?
C10 C11 C16 O1 -3.4(10) . . . . ?
C10 C11 C16 C15 178.9(6) . . . . ?
C11 C12 C13 I1 -179.4(5) . . . . ?
C11 C12 C13 C14 1.3(10) . . . . ?
C12 C11 C16 O1 176.9(6) . . . . ?
C12 C11 C16 C15 -0.8(9) . . . . ?
C12 C13 C14 C15 -1.8(11) . . . . ?
C13 C14 C15 C16 1.0(12) . . . . ?
C14 C15 C16 O1 -177.5(7) . . . . ?
C14 C15 C16 C11 0.3(11) . . . . ?
C16 C11 C12 C13 0.0(10) . . . . ?
C17 N3 C25 C20 0.1(9) . . . . ?
C17 N3 C25 C24 179.6(6) . . . . ?
C17 C18 C19 C20 1.2(11) . . . . ?
C18 C19 C20 C21 -179.8(7) . . . . ?
C18 C19 C20 C25 -1.9(10) . . . . ?
C19 C20 C21 C22 177.6(7) . . . . ?
C19 C20 C25 N3 1.2(9) . . . . ?
C19 C20 C25 C24 -178.3(6) . . . . ?
C20 C21 C22 C23 0.6(12) . . . . ?
C21 C20 C25 N3 179.3(6) . . . . ?
C21 C20 C25 C24 -0.1(9) . . . . ?
C21 C22 C23 C24 -0.2(12) . . . . ?
C22 C23 C24 N4 -179.4(6) . . . . ?
C22 C23 C24 C25 -0.3(10) . . . . ?
C23 C24 C25 N3 -179.0(6) . . . . ?
C23 C24 C25 C20 0.5(9) . . . . ?
C24 N4 C26 C27 -177.0(6) . . . . ?
C25 N3 C17 C18 -0.8(10) . . . . ?
C25 C20 C21 C22 -0.4(11) . . . . ?
C26 N4 C24 C23 -4.1(9) . . . . ?
C26 N4 C24 C25 176.8(5) . . . . ?
C26 C27 C28 C29 -178.2(6) . . . . ?
C27 C00N C31 C30 -1.4(10) . . . . ?
C27 C28 C29 I2 179.5(5) . . . . ?
C27 C28 C29 C30 -1.1(10) . . . . ?
C28 C29 C30 C31 1.3(11) . . . . ?
C29 C30 C31 C00N 0.0(11) . . . . ?
C31 C00N C27 C26 179.2(6) . . . . ?
C31 C00N C27 C28 1.6(9) . . . . ?

_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 2.231
_oxdiff_exptl_absorpt_empirical_full_min 0.455
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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_nut10_240k
_database_code_depnum_ccdc_archive 'CCDC 2220037'
loop_
_audit_author_name
_audit_author_address
'David J. Harding and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
_audit_creation_date             2018-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Fe I2 N4 O2, N O3, 2(C H4 O)'
_chemical_formula_sum            'C34 H28 Fe I2 N5 O7'
_chemical_formula_weight         928.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H28FeI2N5O7
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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      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                   11.96519(17)
_cell_length_b                   12.45379(18)
_cell_length_c                   12.83894(17)
_cell_angle_alpha                80.7420(11)
_cell_angle_beta                 69.6815(13)
_cell_angle_gamma                69.7944(13)
_cell_volume                     1681.88(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14368
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      68.8440
_cell_measurement_theta_min      3.6630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.487
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             910
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 5 0.0750
0 -1 -5 0.0791
-1 -5 0 0.0275
1 5 0 0.0334
0 -5 -1 0.0451
-5 -2 -1 0.0354
-5 2 0 0.0191
5 2 1 0.0131

_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.048
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0034 1.0019 5.0032 -0.1433 -0.5785 -0.2547
-0.0034 -1.0019 -5.0032 0.1433 0.5785 0.2547
-0.9991 -4.9992 0.0032 -0.0339 -0.1987 0.5965
0.9991 4.9992 -0.0032 0.0339 0.1987 -0.5965
0.0004 -4.9992 -0.9974 -0.1179 -0.0027 0.6556
-5.0011 -2.0022 -1.0001 0.5675 -0.3056 0.1113
-5.0013 1.9973 -0.0020 0.6549 -0.3276 -0.4184
5.0011 2.0022 1.0001 -0.5675 0.3056 -0.1113

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24574
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.267
_diffrn_reflns_theta_min         3.675
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00   9.00   0.50    2.00    --  -40.91 111.00 -59.00  180
  2  ω     80.00 157.00   0.50    8.00    --   98.15 111.00 -59.00  154
  3  ω     32.00 111.00   0.50    8.00    --   98.15-111.00-153.00  158
  4  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00  60.00  166
  5  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00-150.00  166
  6  ω    -77.00  17.00   0.50    2.00    --  -40.91 104.00  60.00  188
  7  ω     15.00 106.00   0.50    2.00    --   40.91  77.00 150.00  182
  8  ω    -16.00  77.00   0.50    2.00    --   40.91-104.00 -60.00  186
  9  ω     -9.00  81.00   0.50    2.00    --   40.91-111.00-153.00  180
 10  ω    -23.00  53.00   0.50    2.00    --   40.91 -37.00-120.00  152
 11  ω     11.00  97.00   0.50    2.00    --   40.91-138.00  60.00  172
 12  ω     29.00 105.00   0.50    2.00    --   40.91  37.00 -90.00  152
 13  ω     21.00 105.00   0.50    2.00    --   40.91  63.00 120.00  168
 14  ω     15.00 106.00   0.50    2.00    --   40.91  77.00 -60.00  182
 15  ω     29.00 105.00   0.50    2.00    --   40.91  37.00  60.00  152
 16  ω    -23.00  61.00   0.50    2.00    --   40.91 -63.00 120.00  168
 17  ω    -23.00  53.00   0.50    2.00    --   40.91 -37.00 -30.00  152
 18  ω     33.00 107.00   0.50    8.00    --   98.15 -33.00   0.00  148
 19  ω     80.00 157.00   0.50    8.00    --   98.15  59.00-180.00  154
 20  ω     33.00 107.00   0.50    8.00    --   98.15 -33.00 -90.00  148
 21  ω     80.00 157.00   0.50    8.00    --   98.15  59.00-120.00  154
 22  ω     80.00 157.00   0.50    8.00    --   98.15  59.00 -60.00  154
 23  ω     28.00 109.00   0.50    8.00    --   98.15 -96.00-150.00  162
 24  ω     34.00 113.00   0.50    8.00    --   98.15-117.00  30.00  158
 25  ω     28.00 109.00   0.50    8.00    --   98.15 -96.00  60.00  162
 26  ω     35.00 117.00   0.50    8.00    --   98.15 -59.00-180.00  164
 27  ω     80.00 157.00   0.50    8.00    --   98.15  59.00-150.00  154
 28  ω     28.00 109.00   0.50    8.00    --   98.15 -96.00  90.00  162
 29  ω     34.00 120.00   0.50    8.00    --   98.15 -68.00-150.00  172
 30  ω     34.00 113.00   0.50    8.00    --   98.15-117.00  60.00  158
 31  ω     63.00 157.00   0.50    8.00    --   98.15 144.00  60.00  188
 32  ω     34.00 113.00   0.50    8.00    --   98.15-117.00   0.00  158
 33  ω     82.00 157.00   0.50    8.00    --   98.15  50.00 -90.00  150
 34  ω     33.00 107.00   0.50    8.00    --   98.15 -33.00-180.00  148
 35  ω     34.00 120.00   0.50    8.00    --   98.15 -68.00  90.00  172
 36  ω     89.00 157.00   0.50    8.00    --   98.15  33.00-120.00  136
 37  ω     35.00 111.00   0.50    8.00    --   98.15 -42.00  30.00  152
 38  ω     77.00 157.00   0.50    8.00    --   98.15  68.00 150.00  160
 39  ω     34.00 113.00   0.50    8.00    --   98.15-117.00-180.00  158
 40  ω   -105.00 -15.00   0.50    2.00    --  -40.91 -77.00 -30.00  180
 41  ω   -105.00 -15.00   0.50    2.00    --  -40.91 -77.00 -90.00  180
 42  ω   -105.00 -15.00   0.50    2.00    --  -40.91 -77.00   0.00  180
 43  ω   -105.00 -15.00   0.50    2.00    --  -40.91 -77.00  30.00  180
 44  ω   -105.00 -15.00   0.50    2.00    --  -40.91 -77.00 -60.00  180
 45  ω   -105.00 -15.00   0.50    2.00    --  -40.91 -77.00-150.00  180
 46  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00 150.00  166
 47  ω    -63.00  32.00   0.50    2.00    --  -40.91  12.00 -60.00  190
;
_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      -0.1187553000
_diffrn_orient_matrix_UB_12      0.0304877000
_diffrn_orient_matrix_UB_13      -0.0346612000
_diffrn_orient_matrix_UB_21      0.0753703000
_diffrn_orient_matrix_UB_22      0.0246085000
_diffrn_orient_matrix_UB_23      -0.1206055000
_diffrn_orient_matrix_UB_31      0.0333389000
_diffrn_orient_matrix_UB_32      -0.1260064000
_diffrn_orient_matrix_UB_33      -0.0256989000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5405
_reflns_number_total             6223
_reflns_odcompleteness_completeness 100.00
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.085
_refine_diff_density_min         -2.045
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.100
_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)+(0.0619P)²+1.4214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1207
_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
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C28(H28), C30(H30), C31(H31)
2.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
2.c Idealised tetrahedral OH refined as rotating group:
 O6(H6A), O7(H7A)
;
_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
I1 I 0.68567(3) 0.94707(3) 0.40879(3) 0.05878(13) Uani 1 1 d . . . . .
I2 I 0.69954(4) 0.01969(3) -0.05233(3) 0.05804(13) Uani 1 1 d . . . . .
Fe1 Fe 0.37108(6) 0.55630(5) 0.29242(5) 0.03385(16) Uani 1 1 d . . . . .
O1 O 0.4835(3) 0.6440(3) 0.2273(2) 0.0451(7) Uani 1 1 d . . . . .
O2 O 0.4994(3) 0.4108(3) 0.2751(3) 0.0430(7) Uani 1 1 d . . . . .
N1 N 0.2393(3) 0.4744(3) 0.4010(3) 0.0364(8) Uani 1 1 d . . . . .
N2 N 0.3625(3) 0.5901(3) 0.4505(3) 0.0341(7) Uani 1 1 d . . . . .
N3 N 0.2160(3) 0.7036(3) 0.2840(3) 0.0382(8) Uani 1 1 d . . . . .
N4 N 0.3390(3) 0.5314(3) 0.1483(3) 0.0363(8) Uani 1 1 d . . . . .
C1 C 0.1834(5) 0.4159(4) 0.3701(4) 0.0458(10) Uani 1 1 d . . . . .
H1 H 0.195425 0.413753 0.294798 0.055 Uiso 1 1 calc R . . . .
C2 C 0.1056(5) 0.3563(4) 0.4482(5) 0.0515(12) Uani 1 1 d . . . . .
H2 H 0.065922 0.316934 0.424592 0.062 Uiso 1 1 calc R . . . .
C3 C 0.0901(5) 0.3576(4) 0.5572(5) 0.0503(12) Uani 1 1 d . . . . .
H3 H 0.040705 0.317387 0.608855 0.060 Uiso 1 1 calc R . . . .
C4 C 0.1474(4) 0.4186(4) 0.5938(4) 0.0438(10) Uani 1 1 d . . . . .
C5 C 0.1343(5) 0.4262(5) 0.7062(4) 0.0533(12) Uani 1 1 d . . . . .
H5 H 0.083992 0.389683 0.761856 0.064 Uiso 1 1 calc R . . . .
C6 C 0.1947(5) 0.4863(5) 0.7336(4) 0.0549(13) Uani 1 1 d . . . . .
H6 H 0.185236 0.490203 0.808075 0.066 Uiso 1 1 calc R . . . .
C7 C 0.2712(5) 0.5429(4) 0.6517(4) 0.0444(10) Uani 1 1 d . . . . .
H7 H 0.311541 0.583588 0.672579 0.053 Uiso 1 1 calc R . . . .
C8 C 0.2867(4) 0.5384(4) 0.5418(3) 0.0343(8) Uani 1 1 d . . . . .
C9 C 0.2234(4) 0.4766(4) 0.5117(3) 0.0359(9) Uani 1 1 d . . . . .
C10 C 0.4191(4) 0.6537(4) 0.4686(4) 0.0372(9) Uani 1 1 d . . . . .
H10 H 0.410878 0.659963 0.542263 0.045 Uiso 1 1 calc R . . . .
C11 C 0.4929(4) 0.7153(4) 0.3862(4) 0.0367(9) Uani 1 1 d . . . . .
C12 C 0.5422(4) 0.7839(4) 0.4244(4) 0.0426(10) Uani 1 1 d . . . . .
H12 H 0.526259 0.786161 0.500411 0.051 Uiso 1 1 calc R . . . .
C13 C 0.6122(5) 0.8463(4) 0.3526(4) 0.0457(11) Uani 1 1 d . . . . .
C14 C 0.6377(5) 0.8419(5) 0.2373(4) 0.0517(12) Uani 1 1 d . . . . .
H14 H 0.685239 0.885058 0.187896 0.062 Uiso 1 1 calc R . . . .
C15 C 0.5941(5) 0.7757(5) 0.1974(4) 0.0512(12) Uani 1 1 d . . . . .
H15 H 0.612839 0.773621 0.120998 0.061 Uiso 1 1 calc R . . . .
C16 C 0.5205(4) 0.7096(4) 0.2696(4) 0.0397(9) Uani 1 1 d . . . . .
C17 C 0.1599(5) 0.7871(4) 0.3540(4) 0.0469(11) Uani 1 1 d . . . . .
H17 H 0.186169 0.781038 0.415480 0.056 Uiso 1 1 calc R . . . .
C18 C 0.0624(5) 0.8848(4) 0.3397(5) 0.0528(12) Uani 1 1 d . . . . .
H18 H 0.024108 0.941274 0.391623 0.063 Uiso 1 1 calc R . . . .
C19 C 0.0251(5) 0.8955(4) 0.2498(5) 0.0536(13) Uani 1 1 d . . . . .
H19 H -0.037990 0.960811 0.238635 0.064 Uiso 1 1 calc R . . . .
C20 C 0.0809(4) 0.8083(4) 0.1722(4) 0.0463(11) Uani 1 1 d . . . . .
C21 C 0.0488(5) 0.8116(5) 0.0752(5) 0.0573(14) Uani 1 1 d . . . . .
H21 H -0.014712 0.873671 0.059609 0.069 Uiso 1 1 calc R . . . .
C22 C 0.1106(5) 0.7244(5) 0.0050(5) 0.0580(14) Uani 1 1 d . . . . .
H22 H 0.088435 0.727949 -0.058369 0.070 Uiso 1 1 calc R . . . .
C23 C 0.2068(5) 0.6290(5) 0.0250(4) 0.0511(12) Uani 1 1 d . . . . .
H23 H 0.247265 0.570494 -0.024710 0.061 Uiso 1 1 calc R . . . .
C24 C 0.2417(4) 0.6218(4) 0.1182(4) 0.0385(9) Uani 1 1 d . . . . .
C25 C 0.1785(4) 0.7124(4) 0.1924(4) 0.0398(9) Uani 1 1 d . . . . .
C26 C 0.4014(4) 0.4426(4) 0.0879(3) 0.0387(9) Uani 1 1 d . . . . .
H26 H 0.383130 0.443390 0.023002 0.046 Uiso 1 1 calc R . . . .
C27 C 0.4955(4) 0.3437(4) 0.1120(3) 0.0386(9) Uani 1 1 d . . . . .
C28 C 0.5436(5) 0.2531(4) 0.0397(4) 0.0458(11) Uani 1 1 d . . . . .
H28 H 0.514847 0.261164 -0.020671 0.055 Uiso 1 1 calc R . . . .
C29 C 0.6311(5) 0.1544(4) 0.0566(4) 0.0457(10) Uani 1 1 d . . . . .
C30 C 0.6775(5) 0.1416(4) 0.1466(4) 0.0480(11) Uani 1 1 d . . . . .
H30 H 0.739175 0.074734 0.157143 0.058 Uiso 1 1 calc R . . . .
C31 C 0.6314(5) 0.2280(4) 0.2181(4) 0.0463(11) Uani 1 1 d . . . . .
H31 H 0.662379 0.218898 0.277171 0.056 Uiso 1 1 calc R . . . .
C32 C 0.5389(4) 0.3297(4) 0.2051(4) 0.0382(9) Uani 1 1 d . . . . .
O3 O -0.0077(4) 0.1728(4) 0.3827(4) 0.0768(12) Uani 1 1 d . . . . .
O4 O -0.1893(4) 0.1626(4) 0.4054(4) 0.0749(12) Uani 1 1 d . . . . .
O5 O -0.0672(6) 0.1845(5) 0.2421(4) 0.0984(17) Uani 1 1 d . . . . .
N5 N -0.0900(4) 0.1753(3) 0.3426(3) 0.0474(9) Uani 1 1 d . . . . .
O6 O 0.2269(4) 0.1544(4) 0.2271(4) 0.0765(12) Uani 1 1 d . . . . .
H6A H 0.160747 0.140464 0.259433 0.115 Uiso 1 1 calc GR . . . .
O7 O 0.2233(6) 0.3399(5) 0.0837(6) 0.1038(18) Uani 1 1 d . . . . .
H7A H 0.227931 0.290306 0.133888 0.156 Uiso 1 1 calc GR . . . .
C33 C 0.3119(8) 0.1000(8) 0.2847(7) 0.100(3) Uani 1 1 d . . . . .
H33A H 0.395216 0.076910 0.232976 0.150 Uiso 1 1 calc GR . . . .
H33B H 0.292207 0.033682 0.325602 0.150 Uiso 1 1 calc GR . . . .
H33C H 0.306952 0.151642 0.335275 0.150 Uiso 1 1 calc GR . . . .
C34 C 0.1197(7) 0.3547(8) 0.0568(8) 0.098(3) Uani 1 1 d . . . . .
H34A H 0.140490 0.307110 -0.003297 0.147 Uiso 1 1 calc GR . . . .
H34B H 0.086842 0.433544 0.034456 0.147 Uiso 1 1 calc GR . . . .
H34C H 0.057761 0.334148 0.120164 0.147 Uiso 1 1 calc GR . . . .


_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
I1 C13 2.089(5) . ?
I2 C29 2.109(5) . ?
Fe1 O1 1.908(3) . ?
Fe1 O2 1.913(3) . ?
Fe1 N1 2.145(4) . ?
Fe1 N2 2.099(3) . ?
Fe1 N3 2.132(4) . ?
Fe1 N4 2.105(3) . ?
O1 C16 1.311(5) . ?
O2 C32 1.310(5) . ?
N1 C1 1.323(6) . ?
N1 C9 1.371(5) . ?
N2 C8 1.425(5) . ?
N2 C10 1.296(5) . ?
N3 C17 1.319(6) . ?
N3 C25 1.373(6) . ?
N4 C24 1.428(5) . ?
N4 C26 1.298(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.418(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.348(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.402(7) . ?
C4 C5 1.412(7) . ?
C4 C9 1.415(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.357(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.407(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(6) . ?
C8 C9 1.420(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.430(6) . ?
C11 C12 1.416(6) . ?
C11 C16 1.424(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.356(7) . ?
C13 C14 1.410(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.354(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.414(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.349(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.415(8) . ?
C20 C21 1.417(7) . ?
C20 C25 1.415(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.354(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.402(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(6) . ?
C24 C25 1.418(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.429(6) . ?
C27 C28 1.409(6) . ?
C27 C32 1.424(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.356(7) . ?
C29 C30 1.413(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.363(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.396(7) . ?
O3 N5 1.249(6) . ?
O4 N5 1.229(6) . ?
O5 N5 1.218(6) . ?
O6 H6A 0.8200 . ?
O6 C33 1.386(8) . ?
O7 H7A 0.8200 . ?
O7 C34 1.345(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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 95.27(15) . . ?
O1 Fe1 N1 166.50(14) . . ?
O1 Fe1 N2 89.15(13) . . ?
O1 Fe1 N3 90.39(14) . . ?
O1 Fe1 N4 99.09(13) . . ?
O2 Fe1 N1 89.18(14) . . ?
O2 Fe1 N2 98.62(13) . . ?
O2 Fe1 N3 166.31(13) . . ?
O2 Fe1 N4 89.22(13) . . ?
N2 Fe1 N1 77.57(13) . . ?
N2 Fe1 N3 93.91(14) . . ?
N2 Fe1 N4 168.10(14) . . ?
N3 Fe1 N1 88.15(14) . . ?
N4 Fe1 N1 93.70(14) . . ?
N4 Fe1 N3 77.56(14) . . ?
C16 O1 Fe1 132.5(3) . . ?
C32 O2 Fe1 132.9(3) . . ?
C1 N1 Fe1 126.1(3) . . ?
C1 N1 C9 119.3(4) . . ?
C9 N1 Fe1 114.2(3) . . ?
C8 N2 Fe1 115.3(3) . . ?
C10 N2 Fe1 124.7(3) . . ?
C10 N2 C8 120.0(4) . . ?
C17 N3 Fe1 126.1(3) . . ?
C17 N3 C25 118.9(4) . . ?
C25 N3 Fe1 114.9(3) . . ?
C24 N4 Fe1 115.0(3) . . ?
C26 N4 Fe1 124.5(3) . . ?
C26 N4 C24 120.4(4) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(5) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 124.7(4) . . ?
C3 C4 C9 117.3(4) . . ?
C5 C4 C9 118.0(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.3(5) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 N2 126.4(4) . . ?
C7 C8 C9 118.8(4) . . ?
C9 C8 N2 114.8(4) . . ?
N1 C9 C4 121.4(4) . . ?
N1 C9 C8 117.8(4) . . ?
C4 C9 C8 120.8(4) . . ?
N2 C10 H10 116.8 . . ?
N2 C10 C11 126.3(4) . . ?
C11 C10 H10 116.8 . . ?
C12 C11 C10 117.1(4) . . ?
C12 C11 C16 119.1(4) . . ?
C16 C11 C10 123.8(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 I1 121.4(4) . . ?
C12 C13 C14 119.5(5) . . ?
C14 C13 I1 119.1(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(5) . . ?
C16 C15 H15 119.3 . . ?
O1 C16 C11 122.9(4) . . ?
O1 C16 C15 119.3(4) . . ?
C15 C16 C11 117.9(4) . . ?
N3 C17 H17 118.5 . . ?
N3 C17 C18 122.9(5) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(5) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 124.9(5) . . ?
C19 C20 C25 117.0(4) . . ?
C25 C20 C21 118.1(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.1(5) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 N4 126.4(5) . . ?
C23 C24 C25 118.7(4) . . ?
C25 C24 N4 114.9(4) . . ?
N3 C25 C20 121.5(4) . . ?
N3 C25 C24 117.5(4) . . ?
C20 C25 C24 121.0(4) . . ?
N4 C26 H26 117.0 . . ?
N4 C26 C27 126.0(4) . . ?
C27 C26 H26 117.0 . . ?
C28 C27 C26 116.3(4) . . ?
C28 C27 C32 119.0(4) . . ?
C32 C27 C26 124.7(4) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 I2 120.1(3) . . ?
C28 C29 C30 120.1(4) . . ?
C30 C29 I2 119.8(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.9(4) . . ?
C32 C31 H31 119.1 . . ?
O2 C32 C27 122.3(4) . . ?
O2 C32 C31 119.4(4) . . ?
C31 C32 C27 118.3(4) . . ?
O4 N5 O3 119.0(4) . . ?
O5 N5 O3 119.1(5) . . ?
O5 N5 O4 121.8(5) . . ?
C33 O6 H6A 109.5 . . ?
C34 O7 H7A 109.5 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O7 C34 H34A 109.5 . . ?
O7 C34 H34B 109.5 . . ?
O7 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_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 2.850
_oxdiff_exptl_absorpt_empirical_full_min 0.430
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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_nut10-150k
_database_code_depnum_ccdc_archive 'CCDC 2220038'
loop_
_audit_author_name
_audit_author_address
'David J. Harding and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Fe I2 N4 O2, N O3, 2(C H4 O)'
_chemical_formula_sum            'C34 H28 Fe I2 N5 O7'
_chemical_formula_weight         928.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H28FeI2N5O7
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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      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                   12.75426(7)
_cell_length_b                   13.88144(8)
_cell_length_c                   20.01371(9)
_cell_angle_alpha                92.0011(4)
_cell_angle_beta                 107.5267(5)
_cell_angle_gamma                99.7927(5)
_cell_volume                     3315.63(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    58867
_cell_measurement_temperature    149.7(6)
_cell_measurement_theta_max      69.1680
_cell_measurement_theta_min      3.6940
_shelx_estimated_absorpt_T_max   0.521
_shelx_estimated_absorpt_T_min   0.156
_exptl_absorpt_coefficient_mu    18.756
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 5 0.0217
5 1 0 0.0815
1 5 -4 0.0411
0 5 4 0.0258
5 -2 -1 0.0761
-5 0 3 0.0679
0 4 -5 0.0217
0 -3 -5 0.0074

_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0077 -3.9988 4.9894 -0.0274 -0.1596 0.5554
0.9913 4.9989 -3.9879 0.1051 -0.0358 -0.6295
5.0008 -1.9920 -1.0061 -0.3677 -0.5039 0.0001
-0.0042 4.9946 4.0099 0.5264 -0.3235 -0.2765
0.0012 -2.9958 -5.0051 -0.4407 0.3268 0.0599
-4.9972 -0.0072 3.0010 0.3300 0.4495 0.2572
4.9975 1.0053 0.0003 -0.1191 -0.6265 -0.2229
-0.0077 3.9988 -4.9894 0.0274 0.1596 -0.5554

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            95849
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.333
_diffrn_reflns_theta_min         2.325
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.7(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  67.00   0.50    2.50    --   40.91 -81.00  72.00  182
  2  ω     80.00 157.00   0.50   10.00    --   98.15  81.00-165.00  154
  3  ω     33.00 124.00   0.50   10.00    --   98.15 -81.00  72.00  182
  4  ω    -48.00  -2.00   0.50    2.50    --    0.00 124.00-127.65   92
  5  ω    -33.00  -4.00   0.50    2.50    --   16.00 126.00  18.75   58
  6  ω    -28.00  -2.00   0.50    2.50    --   20.00 124.00 176.23   52
  7  ω    -10.00  17.00   0.50    2.50    --   24.00 101.00 -75.30   54
  8  ω     -3.00  23.00   0.50    2.50    --   28.00  96.00  54.81   52
  9  ω      4.00  33.00   0.50    2.50    --   32.00  87.00  -0.10   58
 10  ω      2.00  28.00   0.50    2.50    --   32.00  91.00-113.51   52
 11  ω      2.00  28.00   0.50    2.50    --   32.00  91.00 -49.28   52
 12  ω      2.00  28.00   0.50    2.50    --   32.00  91.00 139.06   52
 13  ω      2.00  28.00   0.50    2.50    --   32.00  91.00 177.95   52
 14  ω      9.00  35.00   0.50    2.50    --   36.00  85.00 -77.36   52
 15  ω      9.00  37.00   0.50    2.50    --   36.00  84.00  88.66   56
 16  ω    -77.00  17.00   0.50    2.50    --  -40.91 104.00 -90.00  188
 17  ω    -66.00  24.00   0.50    2.50    --  -40.91  81.00-165.00  180
 18  ω    -97.00 -11.00   0.50    2.50    --  -40.91 138.00 -90.00  172
 19  ω     11.00  97.00   0.50    2.50    --   40.91-138.00 120.00  172
 20  ω     11.00  97.00   0.50    2.50    --   40.91-138.00 -60.00  172
 21  ω     19.00  45.00   0.50    2.50    --   44.00  81.00-127.05   52
 22  ω     18.00  45.00   0.50    2.50    --   44.00  82.00 -35.73   54
 23  ω     18.00  45.00   0.50    2.50    --   44.00  82.00 156.51   54
 24  ω     19.00  45.00   0.50    2.50    --   44.00  79.00 -71.72   52
 25  ω     19.00  45.00   0.50    2.50    --   44.00  81.00  47.55   52
 26  ω     19.00  45.00   0.50    2.50    --   44.00  81.00-168.21   52
 27  ω     19.00  45.00   0.50    2.50    --   44.00  80.00-150.54   52
 28  ω     19.00  45.00   0.50    2.50    --   44.00  80.00 116.18   52
 29  ω     19.00  45.00   0.50    2.50    --   44.00  81.00  -6.65   52
 30  ω     19.00  45.00   0.50    2.50    --   44.00  81.00  17.33   52
 31  ω     18.00  45.00   0.50    2.50    --   44.00  82.00 134.83   54
 32  ω     19.00  45.00   0.50    2.50    --   44.00  81.00  80.75   52
 33  ω     24.00 112.00   0.50    2.50    --   48.00  75.00 122.08  176
 34  ω     27.00 117.00   0.50    2.50    --   52.00  77.00  63.71  180
 35  ω     27.00 117.00   0.50    2.50    --   52.00  77.00  33.94  180
 36  ω     28.00 116.00   0.50    2.50    --   52.00  75.00 163.39  176
 37  ω     28.00 116.00   0.50    2.50    --   52.00  75.00 -16.34  176
 38  ω     33.00 120.00   0.50    2.50    --   56.00  72.00-148.50  174
 39  ω     31.00 121.00   0.50    2.50    --   56.00  77.00 -81.11  180
 40  ω     31.00 121.00   0.50    2.50    --   56.00  76.00-110.81  180
 41  ω     37.00 124.00   0.50    2.50    --   60.00  73.00  84.42  174
 42  ω     37.00 124.00   0.50    2.50    --   60.00  74.00-134.01  174
 43  ω     39.00 129.00   0.50    2.50    --   64.00  76.00 125.81  180
 44  ω     40.00 128.00   0.50    2.50    --   64.00  75.00  20.46  176
 45  ω     41.00 128.00   0.50    2.50    --   64.00  73.00 109.07  174
 46  ω     39.00 129.00   0.50    2.50    --   64.00  76.00 175.45  180
 47  ω     39.00 129.00   0.50    2.50    --   64.00  77.00-109.22  180
 48  ω     39.00 129.00   0.50    2.50    --   64.00  77.00  36.15  180
 49  ω     39.00 129.00   0.50    2.50    --   64.00  76.00  -8.59  180
 50  ω     39.00 129.00   0.50    2.50    --   64.00  76.00 -52.67  180
 51  ω     50.00 136.00   0.50   10.00    --   72.00  70.00  34.79  172
 52  ω     50.00 136.00   0.50   10.00    --   72.00  71.00  53.26  172
 53  ω     52.00 136.00   0.50   10.00    --   72.00  64.00 126.44  168
 54  ω     47.00 137.00   0.50   10.00    --   72.00  77.00 133.59  180
 55  ω     49.00 136.00   0.50   10.00    --   72.00  72.00-124.57  174
 56  ω     51.00 141.00   0.50   10.00    --   76.00  76.00 -63.17  180
 57  ω     51.00 141.00   0.50   10.00    --   76.00  77.00 156.82  180
 58  ω     52.00 140.00   0.50   10.00    --   76.00  75.00 -98.65  176
 59  ω     51.00 141.00   0.50   10.00    --   76.00  76.00-165.87  180
 60  ω     58.00 144.00   0.50   10.00    --   80.00  71.00-114.61  172
 61  ω     62.00 148.00   0.50   10.00    --   84.00  69.00  33.19  172
 62  ω     64.00 148.00   0.50   10.00    --   84.00  64.00 127.64  168
 63  ω     77.00 157.00   0.50   10.00    --   98.15  68.00 120.00  160
 64  ω     73.00 157.00   0.50   10.00    --   98.15  77.00-120.00  168
 65  ω     28.00 109.00   0.50   10.00    --   98.15 -96.00  60.00  162
 66  ω     73.00 157.00   0.50   10.00    --   98.15  77.00 -60.00  168
 67  ω     80.00 157.00   0.50   10.00    --   98.15  59.00 150.00  154
 68  ω     80.00 157.00   0.50   10.00    --   98.15  59.00 -60.00  154
 69  ω     33.00 107.00   0.50   10.00    --   98.15 -33.00  30.00  148
 70  ω     80.00 157.00   0.50   10.00    --   98.15  59.00-120.00  154
 71  ω     73.00 157.00   0.50   10.00    --   98.15  77.00-180.00  168
 72  ω     80.00 157.00   0.50   10.00    --   98.15  59.00  90.00  154
 73  ω     80.00 157.00   0.50   10.00    --   98.15  59.00  30.00  154
 74  ω     34.00 113.00   0.50   10.00    --   98.15-117.00  60.00  158
 75  ω     33.00 107.00   0.50   10.00    --   98.15 -33.00-150.00  148
 76  ω     80.00 157.00   0.50   10.00    --   98.15  59.00 -90.00  154
 77  ω     73.00 157.00   0.50   10.00    --   98.15  77.00 -30.00  168
 78  ω     80.00 157.00   0.50   10.00    --   98.15  59.00  60.00  154
 79  ω     78.00 157.00   0.50   10.00    --   98.15  64.00  -2.52  158
 80  ω     73.00 157.00   0.50   10.00    --   98.15  77.00  30.00  168
 81  ω     73.00 157.00   0.50   10.00    --   98.15  77.00  60.00  168
 82  ω     73.00 157.00   0.50   10.00    --   98.15  77.00  90.00  168
 83  ω     34.00 120.00   0.50   10.00    --   98.15 -68.00 120.00  172
 84  ω     35.00 111.00   0.50   10.00    --   98.15 -42.00 120.00  152
 85  ω     75.00 157.00   0.50   10.00    --   98.15  73.00 164.04  164
 86  ω     77.00 157.00   0.50   10.00    --   98.15  68.00 -30.00  160
 87  ω     73.00 157.00   0.50   10.00    --   98.15  77.00 150.00  168
 88  ω     73.00 157.00   0.50   10.00    --   98.15  77.00-150.00  168
 89  ω     28.00 109.00   0.50   10.00    --   98.15 -96.00 120.00  162
 90  ω     73.00 157.00   0.50   10.00    --   98.15  77.00 120.00  168
 91  ω     35.00 130.00   0.50   10.00    --   98.15-144.00 -60.00  190
 92  ω     35.00 117.00   0.50   10.00    --   98.15 -59.00-120.00  164
 93  ω     35.00 130.00   0.50   10.00    --   98.15-144.00  60.00  190
 94  ω     73.00 157.00   0.50   10.00    --   98.15  77.00 -90.00  168
 95  ω     73.00 157.00   0.50   10.00    --   98.15  77.00   0.00  168
 96  ω     35.00 130.00   0.50   10.00    --   98.15-144.00  30.00  190
 97  ω     28.00 109.00   0.50   10.00    --   98.15 -96.00 -90.00  162
 98  ω     -4.00  22.00   0.50    2.50    --   28.00  97.00-137.76   52
 99  ω     -3.00  24.00   0.50    2.50    --   28.00  95.00-112.06   54
100  ω      3.00  32.00   0.50    2.50    --   32.00  90.00  88.28   58
101  ω      4.00  33.00   0.50    2.50    --   32.00  87.00  30.43   58
102  ω      9.00  35.00   0.50    2.50    --   36.00  85.00-133.91   52
103  ω      9.00  35.00   0.50    2.50    --   36.00  85.00-167.50   52
104  ω     14.00  45.00   0.50    2.50    --   40.00  82.00 124.37   62
105  ω    -61.00  23.00   0.50    2.50    --  -40.91  63.00 150.00  168
106  ω    -27.00  71.00   0.50    2.50    --   40.91 -91.00 -30.00  196
107  ω     18.00  45.00   0.50    2.50    --   44.00  82.00-110.59   54
108  ω     19.00  41.50   0.50    2.50    --   44.00  79.00 -48.45   45
;
_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      -0.0372605000
_diffrn_orient_matrix_UB_12      0.0667663000
_diffrn_orient_matrix_UB_13      0.0480705000
_diffrn_orient_matrix_UB_21      -0.1205487000
_diffrn_orient_matrix_UB_22      -0.0239344000
_diffrn_orient_matrix_UB_23      -0.0509928000
_diffrn_orient_matrix_UB_31      -0.0268743000
_diffrn_orient_matrix_UB_32      -0.0880928000
_diffrn_orient_matrix_UB_33      0.0407473000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11370
_reflns_number_total             12346
_reflns_odcompleteness_completeness 99.98
_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 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.384
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         12346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.039
_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)+(0.0660P)²+3.5015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C58(H58), C10(H10), C60(H60), C26(H26), C44(H44), C35(H35),
 C42(H42), C3(H3), C1(H1), C12(H12), C7(H7), C14(H14), C33(H33), C47(H47),
 C39(H39), C46(H46), C15(H15), C51(H51), C18(H18), C19(H19), C49(H49), C55(H55),
  C23(H23), C53(H53), C17(H17), C50(H50), C22(H22), C62(H62), C38(H38),
 C21(H21), C31(H31), C34(H34), C6(H6), C2(H2), C37(H37), C54(H54), C63(H63),
 C5(H5), C30(H30)
1.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C65(H65A,H65B,
 H65C)
1.c Idealised tetrahedral OH refined as rotating group:
 O8(H8), O13(H13), O9(H9), O14(H14A)
;
_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
I4 I 0.07320(2) 0.35843(2) 0.81576(2) 0.03358(8) Uani 1 1 d . . . . .
I1 I 0.46045(2) -0.35276(2) 0.13129(2) 0.03362(8) Uani 1 1 d . . . . .
I3 I 0.56386(2) 0.84016(2) 0.35562(2) 0.03261(8) Uani 1 1 d . . . . .
I2 I 0.88668(2) 0.11456(2) -0.31221(2) 0.03488(8) Uani 1 1 d . . . . .
Fe1 Fe 0.79748(4) 0.10178(4) 0.04487(3) 0.01815(12) Uani 1 1 d . . . . .
Fe2 Fe 0.20768(4) 0.40918(4) 0.46696(3) 0.01826(11) Uani 1 1 d . . . . .
O4 O 0.2684(2) 0.4208(2) 0.56735(12) 0.0266(5) Uani 1 1 d . . . . .
O1 O 0.79694(19) -0.03340(18) 0.04983(12) 0.0234(5) Uani 1 1 d . . . . .
O3 O 0.2304(2) 0.54731(18) 0.45822(13) 0.0241(5) Uani 1 1 d . . . . .
O2 O 0.71575(19) 0.08700(19) -0.05155(12) 0.0242(5) Uani 1 1 d . . . . .
O7 O 0.8964(2) 0.1733(2) 0.51450(16) 0.0413(7) Uani 1 1 d . . . . .
O8 O 0.7357(2) -0.0366(2) 0.30634(17) 0.0396(7) Uani 1 1 d . . . . .
H8 H 0.773506 -0.004571 0.343539 0.059 Uiso 1 1 calc GR . . . .
N6 N 0.3523(2) 0.4039(2) 0.43744(14) 0.0196(6) Uani 1 1 d . . . . .
O5 O 0.8824(2) 0.0903(2) 0.41798(15) 0.0382(7) Uani 1 1 d . . . . .
N3 N 0.8906(2) 0.1234(2) 0.14567(14) 0.0206(6) Uani 1 1 d . . . . .
O10 O 0.1259(2) 0.4171(2) 0.08723(15) 0.0397(7) Uani 1 1 d . . . . .
N8 N 0.0461(2) 0.3865(2) 0.47780(14) 0.0193(6) Uani 1 1 d . . . . .
N1 N 0.7949(2) 0.2442(2) 0.04475(14) 0.0216(6) Uani 1 1 d . . . . .
O13 O 0.2877(2) 0.5383(2) 0.19431(17) 0.0442(7) Uani 1 1 d . . . . .
H13 H 0.245014 0.504850 0.158931 0.066 Uiso 1 1 calc GR . . . .
N2 N 0.6564(2) 0.0962(2) 0.06533(14) 0.0200(6) Uani 1 1 d . . . . .
N5 N 0.2135(2) 0.2558(2) 0.46372(14) 0.0208(6) Uani 1 1 d . . . . .
N4 N 0.9431(2) 0.1148(2) 0.02951(14) 0.0193(6) Uani 1 1 d . . . . .
N7 N 0.0998(2) 0.3871(2) 0.35915(14) 0.0211(6) Uani 1 1 d . . . . .
O11 O 0.0988(2) 0.3250(2) -0.00795(15) 0.0385(7) Uani 1 1 d . . . . .
O9 O 0.5906(3) 0.0580(3) 0.21581(15) 0.0454(8) Uani 1 1 d . . . . .
H9 H 0.634967 0.026000 0.238799 0.068 Uiso 1 1 calc GR . . . .
N9 N 0.8373(3) 0.1316(2) 0.45600(18) 0.0313(7) Uani 1 1 d . . . . .
O12 O 0.2666(3) 0.3750(3) 0.06238(19) 0.0545(9) Uani 1 1 d . . . . .
N10 N 0.1646(3) 0.3716(2) 0.04727(17) 0.0297(7) Uani 1 1 d . . . . .
O6 O 0.7359(3) 0.1290(3) 0.4365(2) 0.0576(10) Uani 1 1 d . . . . .
C56 C -0.0443(3) 0.3753(2) 0.41385(17) 0.0196(7) Uani 1 1 d . . . . .
C25 C 1.0032(3) 0.1312(2) 0.15451(18) 0.0206(7) Uani 1 1 d . . . . .
C24 C 1.0351(3) 0.1280(2) 0.09264(17) 0.0193(7) Uani 1 1 d . . . . .
C40 C 0.3801(3) 0.3090(3) 0.43382(17) 0.0228(7) Uani 1 1 d . . . . .
C57 C -0.0123(3) 0.3777(2) 0.35158(17) 0.0203(7) Uani 1 1 d . . . . .
O14 O 0.4233(4) 0.4389(3) 0.28485(17) 0.0642(11) Uani 1 1 d . . . . .
H14A H 0.375710 0.468816 0.262812 0.096 Uiso 1 1 calc GR . . . .
C45 C 0.4529(3) 0.7403(3) 0.39107(19) 0.0276(8) Uani 1 1 d . . . . .
C28 C 0.9086(3) 0.1099(3) -0.15755(18) 0.0249(7) Uani 1 1 d . . . . .
H28 H 0.984531 0.117372 -0.152508 0.030 Uiso 1 1 calc R . . . .
C8 C 0.6255(3) 0.1893(3) 0.06998(17) 0.0238(7) Uani 1 1 d . . . . .
C58 C 0.0251(3) 0.3801(3) 0.53770(17) 0.0213(7) Uani 1 1 d . . . . .
H58 H -0.049655 0.371626 0.535880 0.026 Uiso 1 1 calc R . . . .
C10 C 0.5941(3) 0.0176(3) 0.07480(17) 0.0232(7) Uani 1 1 d . . . . .
H10 H 0.526132 0.023833 0.081113 0.028 Uiso 1 1 calc R . . . .
C27 C 0.8733(3) 0.1044(3) -0.09709(17) 0.0210(7) Uani 1 1 d . . . . .
C60 C 0.0634(3) 0.3716(3) 0.66296(18) 0.0249(7) Uani 1 1 d . . . . .
H60 H -0.013494 0.360647 0.655106 0.030 Uiso 1 1 calc R . . . .
C61 C 0.1347(3) 0.3748(3) 0.73030(19) 0.0261(7) Uani 1 1 d . . . . .
C9 C 0.7016(3) 0.2677(3) 0.05785(17) 0.0217(7) Uani 1 1 d . . . . .
C29 C 0.8335(3) 0.1044(3) -0.22312(18) 0.0267(8) Uani 1 1 d . . . . .
C26 C 0.9596(3) 0.1121(3) -0.03138(18) 0.0216(7) Uani 1 1 d . . . . .
H26 H 1.032649 0.115421 -0.032190 0.026 Uiso 1 1 calc R . . . .
C20 C 1.0837(3) 0.1421(3) 0.22163(18) 0.0245(7) Uani 1 1 d . . . . .
C43 C 0.3931(3) 0.5772(3) 0.41968(17) 0.0205(7) Uani 1 1 d . . . . .
C64 C 0.2237(3) 0.4030(3) 0.61791(18) 0.0239(7) Uani 1 1 d . . . . .
C44 C 0.4679(3) 0.6458(3) 0.39791(18) 0.0243(7) Uani 1 1 d . . . . .
H44 H 0.528331 0.626374 0.388041 0.029 Uiso 1 1 calc R . . . .
C13 C 0.5687(3) -0.2461(3) 0.09890(18) 0.0267(8) Uani 1 1 d . . . . .
C59 C 0.1055(3) 0.3848(3) 0.60553(18) 0.0219(7) Uani 1 1 d . . . . .
C35 C 0.2437(3) 0.0610(3) 0.46360(19) 0.0294(8) Uani 1 1 d . . . . .
H35 H 0.253747 -0.003783 0.464472 0.035 Uiso 1 1 calc R . . . .
C4 C 0.6832(3) 0.3652(3) 0.05863(18) 0.0286(8) Uani 1 1 d . . . . .
C32 C 0.7572(3) 0.0935(3) -0.10417(18) 0.0232(7) Uani 1 1 d . . . . .
C41 C 0.3040(3) 0.2317(3) 0.44823(16) 0.0217(7) Uani 1 1 d . . . . .
C42 C 0.4145(3) 0.4795(3) 0.42320(17) 0.0224(7) Uani 1 1 d . . . . .
H42 H 0.479378 0.468935 0.414413 0.027 Uiso 1 1 calc R . . . .
C3 C 0.7616(3) 0.4378(3) 0.04360(19) 0.0300(8) Uani 1 1 d . . . . .
H3 H 0.751233 0.502536 0.042454 0.036 Uiso 1 1 calc R . . . .
C11 C 0.6213(3) -0.0784(3) 0.07637(17) 0.0223(7) Uani 1 1 d . . . . .
C1 C 0.8677(3) 0.3155(3) 0.03175(18) 0.0252(7) Uani 1 1 d . . . . .
H1 H 0.930631 0.299730 0.023037 0.030 Uiso 1 1 calc R . . . .
C52 C -0.0934(3) 0.3708(3) 0.28481(18) 0.0238(7) Uani 1 1 d . . . . .
C12 C 0.5477(3) -0.1531(3) 0.09351(18) 0.0257(8) Uani 1 1 d . . . . .
H12 H 0.483371 -0.139082 0.101352 0.031 Uiso 1 1 calc R . . . .
C7 C 0.5306(3) 0.2085(3) 0.08376(18) 0.0282(8) Uani 1 1 d . . . . .
H7 H 0.479912 0.157813 0.092409 0.034 Uiso 1 1 calc R . . . .
C14 C 0.6623(3) -0.2688(3) 0.08370(19) 0.0280(8) Uani 1 1 d . . . . .
H14 H 0.674742 -0.332934 0.084988 0.034 Uiso 1 1 calc R . . . .
C48 C 0.3011(3) 0.6078(3) 0.43574(17) 0.0213(7) Uani 1 1 d . . . . .
C16 C 0.7203(3) -0.0995(3) 0.06409(17) 0.0206(7) Uani 1 1 d . . . . .
C33 C 0.1414(3) 0.1853(3) 0.47775(18) 0.0254(7) Uani 1 1 d . . . . .
H33 H 0.079921 0.202138 0.487854 0.030 Uiso 1 1 calc R . . . .
C47 C 0.2898(3) 0.7058(3) 0.42898(18) 0.0261(7) Uani 1 1 d . . . . .
H47 H 0.231181 0.727399 0.439752 0.031 Uiso 1 1 calc R . . . .
C39 C 0.4721(3) 0.2872(3) 0.41840(19) 0.0276(8) Uani 1 1 d . . . . .
H39 H 0.522877 0.336976 0.408888 0.033 Uiso 1 1 calc R . . . .
C46 C 0.3633(3) 0.7704(3) 0.40684(19) 0.0283(8) Uani 1 1 d . . . . .
H46 H 0.353485 0.834995 0.402251 0.034 Uiso 1 1 calc R . . . .
C15 C 0.7359(3) -0.1971(3) 0.06693(18) 0.0256(7) Uani 1 1 d . . . . .
H15 H 0.797812 -0.213623 0.057166 0.031 Uiso 1 1 calc R . . . .
C51 C -0.0552(3) 0.3752(3) 0.22558(19) 0.0278(8) Uani 1 1 d . . . . .
H51 H -0.106242 0.371833 0.180796 0.033 Uiso 1 1 calc R . . . .
C18 C 0.9330(3) 0.1358(3) 0.27111(18) 0.0271(8) Uani 1 1 d . . . . .
H18 H 0.906777 0.137151 0.309664 0.032 Uiso 1 1 calc R . . . .
C19 C 1.0444(3) 0.1431(3) 0.28081(18) 0.0273(8) Uani 1 1 d . . . . .
H19 H 1.094543 0.148637 0.326060 0.033 Uiso 1 1 calc R . . . .
C36 C 0.3221(3) 0.1342(3) 0.44719(18) 0.0250(7) Uani 1 1 d . . . . .
C49 C 0.1319(3) 0.3897(3) 0.30238(18) 0.0257(7) Uani 1 1 d . . . . .
H49 H 0.207776 0.395291 0.307733 0.031 Uiso 1 1 calc R . . . .
C55 C -0.1561(3) 0.3646(3) 0.40769(18) 0.0257(8) Uani 1 1 d . . . . .
H55 H -0.178481 0.362284 0.447846 0.031 Uiso 1 1 calc R . . . .
C23 C 1.1467(3) 0.1371(3) 0.09846(19) 0.0251(7) Uani 1 1 d . . . . .
H23 H 1.168725 0.135808 0.058209 0.030 Uiso 1 1 calc R . . . .
C53 C -0.2077(3) 0.3600(3) 0.28054(19) 0.0307(8) Uani 1 1 d . . . . .
H53 H -0.262414 0.354870 0.236983 0.037 Uiso 1 1 calc R . . . .
C17 C 0.8575(3) 0.1263(3) 0.20210(18) 0.0243(7) Uani 1 1 d . . . . .
H17 H 0.781595 0.121790 0.196180 0.029 Uiso 1 1 calc R . . . .
C50 C 0.0559(3) 0.3842(3) 0.23359(19) 0.0289(8) Uani 1 1 d . . . . .
H50 H 0.081406 0.386796 0.194659 0.035 Uiso 1 1 calc R . . . .
C22 C 1.2272(3) 0.1485(3) 0.1652(2) 0.0312(8) Uani 1 1 d . . . . .
H22 H 1.302468 0.154824 0.168538 0.037 Uiso 1 1 calc R . . . .
C62 C 0.2503(3) 0.3906(3) 0.74224(19) 0.0303(8) Uani 1 1 d . . . . .
H62 H 0.298310 0.391994 0.787780 0.036 Uiso 1 1 calc R . . . .
C38 C 0.4896(3) 0.1898(3) 0.4170(2) 0.0312(9) Uani 1 1 d . . . . .
H38 H 0.551666 0.176210 0.405977 0.037 Uiso 1 1 calc R . . . .
C21 C 1.1976(3) 0.1504(3) 0.22608(19) 0.0295(8) Uani 1 1 d . . . . .
H21 H 1.252310 0.157054 0.269768 0.035 Uiso 1 1 calc R . . . .
C31 C 0.6822(3) 0.0868(3) -0.17299(19) 0.0286(8) Uani 1 1 d . . . . .
H31 H 0.605881 0.078318 -0.179199 0.034 Uiso 1 1 calc R . . . .
C34 C 0.1528(3) 0.0865(3) 0.4782(2) 0.0305(8) Uani 1 1 d . . . . .
H34 H 0.099930 0.039220 0.488166 0.037 Uiso 1 1 calc R . . . .
C6 C 0.5116(3) 0.3058(3) 0.08455(19) 0.0330(9) Uani 1 1 d . . . . .
H6 H 0.447510 0.318178 0.093581 0.040 Uiso 1 1 calc R . . . .
C2 C 0.8539(3) 0.4130(3) 0.0306(2) 0.0301(8) Uani 1 1 d . . . . .
H2 H 0.906668 0.460883 0.021056 0.036 Uiso 1 1 calc R . . . .
C37 C 0.4178(3) 0.1151(3) 0.43131(19) 0.0298(8) Uani 1 1 d . . . . .
H37 H 0.431687 0.051524 0.430667 0.036 Uiso 1 1 calc R . . . .
C54 C -0.2370(3) 0.3570(3) 0.3408(2) 0.0315(9) Uani 1 1 d . . . . .
H54 H -0.312270 0.349831 0.337623 0.038 Uiso 1 1 calc R . . . .
C63 C 0.2939(3) 0.4042(3) 0.68747(19) 0.0285(8) Uani 1 1 d . . . . .
H63 H 0.371049 0.414281 0.696550 0.034 Uiso 1 1 calc R . . . .
C5 C 0.5842(3) 0.3818(3) 0.07250(19) 0.0308(9) Uani 1 1 d . . . . .
H5 H 0.569143 0.445020 0.073311 0.037 Uiso 1 1 calc R . . . .
C30 C 0.7179(3) 0.0924(3) -0.23091(19) 0.0297(8) Uani 1 1 d . . . . .
H30 H 0.666054 0.088395 -0.275505 0.036 Uiso 1 1 calc R . . . .
C66 C 0.5589(4) 0.1162(4) 0.2609(2) 0.0450(11) Uani 1 1 d . . . . .
H66A H 0.542297 0.175058 0.239704 0.067 Uiso 1 1 calc GR . . . .
H66B H 0.618864 0.132901 0.304381 0.067 Uiso 1 1 calc GR . . . .
H66C H 0.493625 0.080985 0.269793 0.067 Uiso 1 1 calc GR . . . .
C67 C 0.2387(4) 0.6162(4) 0.2101(3) 0.0554(13) Uani 1 1 d . . . . .
H67A H 0.296406 0.669514 0.236464 0.083 Uiso 1 1 calc GR . . . .
H67B H 0.190561 0.594089 0.237552 0.083 Uiso 1 1 calc GR . . . .
H67C H 0.195622 0.637975 0.167225 0.083 Uiso 1 1 calc GR . . . .
C68 C 0.4489(4) 0.3788(4) 0.2390(3) 0.0529(13) Uani 1 1 d . . . . .
H68A H 0.458625 0.317519 0.258545 0.079 Uiso 1 1 calc GR . . . .
H68B H 0.516949 0.409495 0.231086 0.079 Uiso 1 1 calc GR . . . .
H68C H 0.389164 0.367099 0.195201 0.079 Uiso 1 1 calc GR . . . .
C65 C 0.7949(5) -0.1062(4) 0.2892(4) 0.0627(15) Uani 1 1 d . . . . .
H65A H 0.743176 -0.158276 0.257065 0.094 Uiso 1 1 calc GR . . . .
H65B H 0.833798 -0.132620 0.331273 0.094 Uiso 1 1 calc GR . . . .
H65C H 0.847942 -0.074845 0.267649 0.094 Uiso 1 1 calc GR . . . .


_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
I4 C61 2.090(4) . ?
I1 C13 2.104(4) . ?
I3 C45 2.105(4) . ?
I2 C29 2.091(4) . ?
Fe1 O1 1.882(2) . ?
Fe1 O2 1.882(2) . ?
Fe1 N3 1.991(3) . ?
Fe1 N1 1.983(3) . ?
Fe1 N2 1.952(3) . ?
Fe1 N4 1.952(3) . ?
Fe2 O4 1.913(2) . ?
Fe2 O3 1.912(3) . ?
Fe2 N6 2.110(3) . ?
Fe2 N8 2.109(3) . ?
Fe2 N5 2.143(3) . ?
Fe2 N7 2.160(3) . ?
O4 C64 1.314(4) . ?
O1 C16 1.326(4) . ?
O3 C48 1.317(4) . ?
O2 C32 1.312(4) . ?
O7 N9 1.244(4) . ?
O8 H8 0.8200 . ?
O8 C65 1.415(5) . ?
N6 C40 1.427(4) . ?
N6 C42 1.298(5) . ?
O5 N9 1.258(4) . ?
N3 C25 1.378(4) . ?
N3 C17 1.321(4) . ?
O10 N10 1.262(4) . ?
N8 C56 1.424(4) . ?
N8 C58 1.307(4) . ?
N1 C9 1.380(4) . ?
N1 C1 1.326(5) . ?
O13 H13 0.8200 . ?
O13 C67 1.409(6) . ?
N2 C8 1.422(4) . ?
N2 C10 1.291(5) . ?
N5 C41 1.372(4) . ?
N5 C33 1.322(5) . ?
N4 C24 1.423(4) . ?
N4 C26 1.298(4) . ?
N7 C57 1.375(4) . ?
N7 C49 1.318(5) . ?
O11 N10 1.245(4) . ?
O9 H9 0.8200 . ?
O9 C66 1.381(5) . ?
N9 O6 1.228(4) . ?
O12 N10 1.235(4) . ?
C56 C57 1.423(5) . ?
C56 C55 1.376(5) . ?
C25 C24 1.417(5) . ?
C25 C20 1.409(5) . ?
C24 C23 1.376(5) . ?
C40 C41 1.418(5) . ?
C40 C39 1.377(5) . ?
C57 C52 1.410(5) . ?
O14 H14A 0.8200 . ?
O14 C68 1.365(6) . ?
C45 C44 1.364(5) . ?
C45 C46 1.397(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.413(5) . ?
C28 C29 1.363(5) . ?
C8 C9 1.408(5) . ?
C8 C7 1.385(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.425(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.432(5) . ?
C27 C26 1.425(5) . ?
C27 C32 1.426(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.374(5) . ?
C60 C59 1.413(5) . ?
C61 C62 1.397(5) . ?
C9 C4 1.413(5) . ?
C29 C30 1.415(5) . ?
C26 H26 0.9300 . ?
C20 C19 1.419(5) . ?
C20 C21 1.413(5) . ?
C43 C44 1.406(5) . ?
C43 C42 1.428(5) . ?
C43 C48 1.431(4) . ?
C64 C59 1.428(5) . ?
C64 C63 1.408(5) . ?
C44 H44 0.9300 . ?
C13 C12 1.363(5) . ?
C13 C14 1.400(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.420(6) . ?
C35 C34 1.375(5) . ?
C4 C3 1.403(6) . ?
C4 C5 1.424(5) . ?
C32 C31 1.410(5) . ?
C41 C36 1.411(5) . ?
C42 H42 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.373(5) . ?
C11 C12 1.401(5) . ?
C11 C16 1.431(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.395(5) . ?
C52 C51 1.410(5) . ?
C52 C53 1.416(5) . ?
C12 H12 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.412(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(5) . ?
C48 C47 1.398(5) . ?
C16 C15 1.404(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.404(5) . ?
C47 H47 0.9300 . ?
C47 C46 1.368(6) . ?
C39 H39 0.9300 . ?
C39 C38 1.407(6) . ?
C46 H46 0.9300 . ?
C15 H15 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.360(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.359(5) . ?
C18 C17 1.413(5) . ?
C19 H19 0.9300 . ?
C36 C37 1.414(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.416(5) . ?
C55 H55 0.9300 . ?
C55 C54 1.411(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.403(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.366(6) . ?
C17 H17 0.9300 . ?
C50 H50 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.381(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.376(6) . ?
C38 H38 0.9300 . ?
C38 C37 1.361(6) . ?
C21 H21 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.367(5) . ?
C34 H34 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.360(6) . ?
C2 H2 0.9300 . ?
C37 H37 0.9300 . ?
C54 H54 0.9300 . ?
C63 H63 0.9300 . ?
C5 H5 0.9300 . ?
C30 H30 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 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 93.74(11) . . ?
O1 Fe1 N3 88.36(11) . . ?
O1 Fe1 N1 176.52(11) . . ?
O1 Fe1 N2 94.59(11) . . ?
O1 Fe1 N4 87.91(11) . . ?
O2 Fe1 N3 176.63(12) . . ?
O2 Fe1 N1 88.52(11) . . ?
O2 Fe1 N2 88.35(11) . . ?
O2 Fe1 N4 94.53(11) . . ?
N1 Fe1 N3 89.51(11) . . ?
N2 Fe1 N3 94.11(11) . . ?
N2 Fe1 N1 82.83(12) . . ?
N4 Fe1 N3 82.90(11) . . ?
N4 Fe1 N1 94.55(12) . . ?
N4 Fe1 N2 176.06(11) . . ?
O4 Fe2 N6 101.16(10) . . ?
O4 Fe2 N8 88.51(11) . . ?
O4 Fe2 N5 90.26(11) . . ?
O4 Fe2 N7 165.62(11) . . ?
O3 Fe2 O4 95.42(11) . . ?
O3 Fe2 N6 88.76(11) . . ?
O3 Fe2 N8 99.93(11) . . ?
O3 Fe2 N5 165.63(11) . . ?
O3 Fe2 N7 88.43(11) . . ?
N6 Fe2 N5 77.18(11) . . ?
N6 Fe2 N7 92.75(11) . . ?
N8 Fe2 N6 166.39(11) . . ?
N8 Fe2 N5 93.39(11) . . ?
N8 Fe2 N7 77.17(11) . . ?
N5 Fe2 N7 89.30(11) . . ?
C64 O4 Fe2 133.2(2) . . ?
C16 O1 Fe1 126.8(2) . . ?
C48 O3 Fe2 133.6(2) . . ?
C32 O2 Fe1 126.6(2) . . ?
C65 O8 H8 109.5 . . ?
C40 N6 Fe2 115.3(2) . . ?
C42 N6 Fe2 124.6(2) . . ?
C42 N6 C40 120.1(3) . . ?
C25 N3 Fe1 112.6(2) . . ?
C17 N3 Fe1 128.6(2) . . ?
C17 N3 C25 118.7(3) . . ?
C56 N8 Fe2 115.6(2) . . ?
C58 N8 Fe2 124.7(2) . . ?
C58 N8 C56 119.7(3) . . ?
C9 N1 Fe1 113.0(2) . . ?
C1 N1 Fe1 128.5(2) . . ?
C1 N1 C9 118.5(3) . . ?
C67 O13 H13 109.5 . . ?
C8 N2 Fe1 113.7(2) . . ?
C10 N2 Fe1 125.5(2) . . ?
C10 N2 C8 120.8(3) . . ?
C41 N5 Fe2 115.1(2) . . ?
C33 N5 Fe2 126.1(2) . . ?
C33 N5 C41 118.8(3) . . ?
C24 N4 Fe1 113.9(2) . . ?
C26 N4 Fe1 125.5(2) . . ?
C26 N4 C24 120.6(3) . . ?
C57 N7 Fe2 114.4(2) . . ?
C49 N7 Fe2 126.5(2) . . ?
C49 N7 C57 118.9(3) . . ?
C66 O9 H9 109.5 . . ?
O7 N9 O5 119.2(3) . . ?
O6 N9 O7 120.1(3) . . ?
O6 N9 O5 120.6(4) . . ?
O11 N10 O10 119.0(3) . . ?
O12 N10 O10 120.2(3) . . ?
O12 N10 O11 120.8(3) . . ?
C57 C56 N8 115.0(3) . . ?
C55 C56 N8 126.2(3) . . ?
C55 C56 C57 118.8(3) . . ?
N3 C25 C24 116.9(3) . . ?
N3 C25 C20 122.1(3) . . ?
C20 C25 C24 121.0(3) . . ?
C25 C24 N4 113.5(3) . . ?
C23 C24 N4 127.1(3) . . ?
C23 C24 C25 119.3(3) . . ?
C41 C40 N6 115.0(3) . . ?
C39 C40 N6 126.3(3) . . ?
C39 C40 C41 118.7(3) . . ?
N7 C57 C56 117.6(3) . . ?
N7 C57 C52 121.7(3) . . ?
C52 C57 C56 120.7(3) . . ?
C68 O14 H14A 109.5 . . ?
C44 C45 I3 119.9(3) . . ?
C44 C45 C46 119.9(4) . . ?
C46 C45 I3 120.1(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C29 C28 C27 121.2(3) . . ?
C9 C8 N2 114.0(3) . . ?
C7 C8 N2 126.9(4) . . ?
C7 C8 C9 119.1(3) . . ?
N8 C58 H58 116.8 . . ?
N8 C58 C59 126.4(3) . . ?
C59 C58 H58 116.8 . . ?
N2 C10 H10 117.4 . . ?
N2 C10 C11 125.2(3) . . ?
C11 C10 H10 117.4 . . ?
C28 C27 C26 116.1(3) . . ?
C28 C27 C32 119.9(3) . . ?
C26 C27 C32 124.0(3) . . ?
C61 C60 H60 119.6 . . ?
C61 C60 C59 120.8(3) . . ?
C59 C60 H60 119.6 . . ?
C60 C61 I4 121.0(3) . . ?
C60 C61 C62 119.7(3) . . ?
C62 C61 I4 119.2(3) . . ?
N1 C9 C8 116.5(3) . . ?
N1 C9 C4 121.6(3) . . ?
C8 C9 C4 121.8(3) . . ?
C28 C29 I2 121.0(3) . . ?
C28 C29 C30 119.5(3) . . ?
C30 C29 I2 119.6(3) . . ?
N4 C26 C27 124.4(3) . . ?
N4 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
C25 C20 C19 117.3(3) . . ?
C25 C20 C21 118.5(3) . . ?
C21 C20 C19 124.1(3) . . ?
C44 C43 C42 116.4(3) . . ?
C44 C43 C48 119.3(3) . . ?
C42 C43 C48 124.3(3) . . ?
O4 C64 C59 122.4(3) . . ?
O4 C64 C63 119.5(3) . . ?
C63 C64 C59 118.0(3) . . ?
C45 C44 C43 120.9(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C12 C13 I1 119.3(3) . . ?
C12 C13 C14 119.6(4) . . ?
C14 C13 I1 121.1(3) . . ?
C58 C59 C64 123.8(3) . . ?
C60 C59 C58 116.7(3) . . ?
C60 C59 C64 119.4(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(3) . . ?
C9 C4 C5 117.4(4) . . ?
C3 C4 C9 117.7(3) . . ?
C3 C4 C5 124.9(4) . . ?
O2 C32 C27 124.6(3) . . ?
O2 C32 C31 118.3(3) . . ?
C31 C32 C27 117.0(3) . . ?
N5 C41 C40 117.4(3) . . ?
N5 C41 C36 121.7(3) . . ?
C36 C41 C40 120.9(3) . . ?
N6 C42 C43 126.4(3) . . ?
N6 C42 H42 116.8 . . ?
C43 C42 H42 116.8 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C12 C11 C10 116.8(3) . . ?
C12 C11 C16 119.8(3) . . ?
C16 C11 C10 123.4(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(3) . . ?
C2 C1 H1 118.6 . . ?
C57 C52 C53 118.9(3) . . ?
C51 C52 C57 117.5(3) . . ?
C51 C52 C53 123.6(3) . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
O3 C48 C43 121.8(3) . . ?
O3 C48 C47 120.2(3) . . ?
C47 C48 C43 118.0(3) . . ?
O1 C16 C11 124.4(3) . . ?
O1 C16 C15 118.4(3) . . ?
C15 C16 C11 117.2(3) . . ?
N5 C33 H33 118.3 . . ?
N5 C33 C34 123.5(3) . . ?
C34 C33 H33 118.3 . . ?
C48 C47 H47 119.3 . . ?
C46 C47 C48 121.3(3) . . ?
C46 C47 H47 119.3 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C52 C51 H51 119.8 . . ?
C50 C51 C52 120.4(3) . . ?
C50 C51 H51 119.8 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.1 . . ?
C41 C36 C35 117.8(3) . . ?
C41 C36 C37 118.5(4) . . ?
C37 C36 C35 123.7(3) . . ?
N7 C49 H49 118.6 . . ?
N7 C49 C50 122.8(3) . . ?
C50 C49 H49 118.6 . . ?
C56 C55 H55 119.8 . . ?
C56 C55 C54 120.3(3) . . ?
C54 C55 H55 119.8 . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.9(3) . . ?
C22 C23 H23 120.1 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(3) . . ?
C54 C53 H53 120.2 . . ?
N3 C17 C18 122.5(3) . . ?
N3 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C51 C50 C49 118.7(3) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.6(3) . . ?
C21 C22 H22 119.2 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.8(3) . . ?
C63 C62 H62 119.6 . . ?
C39 C38 H38 119.2 . . ?
C37 C38 C39 121.6(3) . . ?
C37 C38 H38 119.2 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C32 C31 H31 118.8 . . ?
C30 C31 C32 122.3(3) . . ?
C30 C31 H31 118.8 . . ?
C35 C34 C33 118.7(4) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C7 C6 H6 119.0 . . ?
C5 C6 C7 121.9(3) . . ?
C5 C6 H6 119.0 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C55 C54 H54 119.2 . . ?
C53 C54 C55 121.6(3) . . ?
C53 C54 H54 119.2 . . ?
C64 C63 H63 119.4 . . ?
C62 C63 C64 121.2(3) . . ?
C62 C63 H63 119.4 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
O9 C66 H66A 109.5 . . ?
O9 C66 H66B 109.5 . . ?
O9 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O13 C67 H67A 109.5 . . ?
O13 C67 H67B 109.5 . . ?
O13 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O14 C68 H68A 109.5 . . ?
O14 C68 H68B 109.5 . . ?
O14 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O8 C65 H65A 109.5 . . ?
O8 C65 H65B 109.5 . . ?
O8 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

_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 5.202
_oxdiff_exptl_absorpt_empirical_full_min 0.404
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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_rdt60-150k
_database_code_depnum_ccdc_archive 'CCDC 2220047'
loop_
_audit_author_name
_audit_author_address
'David J. Harding and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_chemical_formula_moiety         'C32 H20 Fe I2 N4 O2, N O3, 2(C2 H6 O)'
_chemical_formula_sum            'C36 H32 Fe I2 N5 O7'
_chemical_formula_weight         956.339
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe -1.15373 3.21308 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.07996(13)
_cell_length_b                   12.30918(12)
_cell_length_c                   12.90725(11)
_cell_angle_alpha                72.6155(8)
_cell_angle_beta                 82.7314(8)
_cell_angle_gamma                71.1357(9)
_cell_volume                     1732.24(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18620
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      68.2650
_cell_measurement_theta_min      3.5700
_exptl_absorpt_coefficient_mu    17.973
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.229
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       block
_exptl_crystal_F_000             943.460
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0223
5 -1 0 0.0375
0 5 -2 0.0280
-1 -5 2 0.0445
0 0 -1 0.0531
-1 0 5 0.0360
-1 -5 -4 0.0709
1 5 4 0.0356

_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.065
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.9975
_diffrn_reflns_Laue_measured_fraction_max 0.9918
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27592
_diffrn_reflns_point_group_measured_fraction_full 0.9975
_diffrn_reflns_point_group_measured_fraction_max 0.9918
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.47
_diffrn_reflns_theta_min         3.59
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9918
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  23.00   0.50    1.00    --  -40.91  73.00-179.00  174
  2  ω   -105.00 -17.00   0.50    1.00    --  -40.91 -73.00  51.00  176
  3  ω     18.00 105.00   0.50    1.00    --   40.91  73.00-179.00  174
  4  ω     32.00 120.00   0.50    2.00    --   96.59 -73.00  51.00  176
  5  ω     73.00 157.00   0.50    2.00    --   96.59  73.00-179.00  168
  6  ω    -50.00  27.00   0.50    1.00    --  -40.91  25.00 -60.00  154
  7  ω    -97.00 -14.00   0.50    1.00    --  -40.91 138.00-150.00  166
  8  ω    -50.00  27.00   0.50    1.00    --  -40.91  25.00  30.00  154
  9  ω    -53.00  23.00   0.50    1.00    --  -40.91  37.00-180.00  152
 10  ω    -97.00 -14.00   0.50    1.00    --  -40.91 138.00-180.00  166
 11  ω    -23.00  61.00   0.50    1.00    --   40.91 -63.00-120.00  168
 12  ω     14.00  97.00   0.50    1.00    --   40.91-138.00  60.00  166
 13  ω     25.00 104.00   0.50    1.00    --   40.91  50.00 120.00  158
 14  ω     29.00 105.00   0.50    1.00    --   40.91  37.00  30.00  152
 15  ω    -13.00  77.00   0.50    1.00    --   40.91-104.00 120.00  180
 16  ω    -22.00  57.00   0.50    1.00    --   40.91 -50.00   0.00  158
 17  ω    -23.00  64.00   0.50    1.00    --   40.91 -73.00  51.00  174
 18  ω    -23.00  53.00   0.50    1.00    --   40.91 -37.00  90.00  152
 19  ω     29.00 105.00   0.50    1.00    --   40.91  37.00 -90.00  152
 20  ω     31.00 106.00   0.50    2.00    --   96.59 -33.00  30.00  150
 21  ω     32.00 109.00   0.50    2.00    --   96.59-117.00  30.00  154
 22  ω     33.00 126.00   0.50    2.00    --   96.59-144.00 -90.00  186
 23  ω     26.00 110.00   0.50    2.00    --   96.59 -17.00   0.00  168
 24  ω     33.00 115.00   0.50    2.00    --   96.59 -59.00  90.00  164
 25  ω     34.00 113.00   0.50    2.00    --   96.59 -50.00 -30.00  158
 26  ω     83.00 157.00   0.50    2.00    --   96.59  77.00 150.00  148
 27  ω     34.00 113.00   0.50    2.00    --   96.59 -50.00-120.00  158
 28  ω     22.00 127.00   0.50    2.00    --   96.59  -8.00-180.00  210
 29  ω     31.00 124.00   0.50    2.00    --   96.59 -86.00  60.00  186
 30  ω     84.00 157.00   0.50    2.00    --   96.59  96.00  30.00  146
 31  ω     29.00 105.00   0.50    2.00    --   96.59 -25.00-120.00  152
 32  ω     27.00 105.00   0.50    2.00    --   96.59 -96.00-120.00  156
 33  ω     32.00 109.00   0.50    2.00    --   96.59-117.00 120.00  154
 34  ω     27.00 105.00   0.50    2.00    --   96.59 -96.00 -90.00  156
 35  ω     84.00 157.00   0.50    2.00    --   96.59  96.00   0.00  146
 36  ω     33.00 126.00   0.50    2.00    --   96.59-144.00   0.00  186
 37  ω     78.00 157.00   0.50    2.00    --   96.59  59.00  60.00  158
 38  ω     84.00 157.00   0.50    2.00    --   96.59  96.00 120.00  146
 39  ω     32.00 109.00   0.50    2.00    --   96.59-117.00  60.00  154
 40  ω     83.00 157.00   0.50    2.00    --   96.59  17.00-180.00  148
 41  ω     67.00 157.00   0.50    2.00    --   96.59 144.00  90.00  180
 42  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00-180.00  166
 43  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00  90.00  166
 44  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00-120.00  166
 45  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00 -60.00  166
 46  ω   -104.00 -25.00   0.50    1.00    --  -40.91 -50.00 -30.00  158
 47  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00   0.00  166
 48  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00 150.00  166
 49  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00 -90.00  166
 50  ω     21.00 105.00   0.50    1.00    --   40.91  63.00 -90.00  168
 51  ω     21.00 105.00   0.50    1.00    --   40.91  63.00  60.00  168
 52  ω     21.00 105.00   0.50    1.00    --   40.91  63.00-120.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                5681
_reflns_number_total             6318
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.4973
_refine_diff_density_min         -0.5697
_refine_diff_density_rms         0.1038
_refine_ls_d_res_high            0.8288
_refine_ls_d_res_low             12.3109
_refine_ls_goodness_of_fit_ref   1.0340
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     539
_refine_ls_number_reflns         6318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.0340
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+0.7341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0734
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34a,H34b), C35(H35a,H35b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C28(H28), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C36(H36a,H36b,H36c)
2.d Idealised tetrahedral OH refined as rotating group:
 O6(H6a), O7(H7a)
;
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_refinement_flags_posn
I1 I 0.03107(4) 0.71209(5) -0.04526(4) 0.0333(3) Uani 1.000000 .
I2 I 0.94478(5) 0.68761(4) 0.40067(4) 0.0323(3) Uani 1.000000 .
Fe1 Fe 0.56333(9) 0.35299(9) 0.29369(9) 0.0188(4) Uani 1.000000 .
O1 O 0.42484(19) 0.47892(19) 0.29347(17) 0.0231(5) Uani 1.000000 .
O2 O 0.65214(19) 0.45441(19) 0.21961(17) 0.0238(5) Uani 1.000000 .
N1 N 0.7029(2) 0.2130(2) 0.2932(2) 0.0225(6) Uani 1.000000 .
N2 N 0.5388(2) 0.3356(2) 0.1537(2) 0.0218(6) Uani 1.000000 .
N3 N 0.4777(2) 0.2399(2) 0.3779(2) 0.0212(6) Uani 1.000000 .
N4 N 0.5885(2) 0.3608(2) 0.4368(2) 0.0194(6) Uani 1.000000 .
C1 C 0.7841(3) 0.1584(3) 0.3660(3) 0.0258(7) Uani 1.000000 .
H1 H 0.7772(3) 0.1858(3) 0.4287(3) 0.0310(9) Uiso 1.000000 R
C2 C 0.8809(3) 0.0608(3) 0.3547(3) 0.0295(8) Uani 1.000000 .
H2 H 0.9378(3) 0.0232(3) 0.4091(3) 0.0354(9) Uiso 1.000000 R
C3 C 0.8921(3) 0.0208(3) 0.2649(3) 0.0319(8) Uani 1.000000 .
H3 H 0.9570(3) -0.0450(3) 0.2565(3) 0.0382(10) Uiso 1.000000 R
C4 C 0.8066(3) 0.0778(3) 0.1843(3) 0.0280(8) Uani 1.000000 .
C5 C 0.8128(3) 0.0464(3) 0.0863(3) 0.0333(8) Uani 1.000000 .
H5 H 0.8749(3) -0.0192(3) 0.0731(3) 0.0400(10) Uiso 1.000000 R
C6 C 0.7295(3) 0.1105(3) 0.0112(3) 0.0344(9) Uani 1.000000 .
H6 H 0.7354(3) 0.0896(3) -0.0548(3) 0.0412(10) Uiso 1.000000 R
C7 C 0.6347(3) 0.2071(3) 0.0285(3) 0.0299(8) Uani 1.000000 .
H7 H 0.5772(3) 0.2495(3) -0.0249(3) 0.0359(9) Uiso 1.000000 R
C8 C 0.6261(3) 0.2397(3) 0.1234(3) 0.0240(7) Uani 1.000000 .
C9 C 0.7128(3) 0.1754(3) 0.2013(3) 0.0237(7) Uani 1.000000 .
C10 C 0.4518(3) 0.4021(3) 0.0921(3) 0.0244(7) Uani 1.000000 .
H10 H 0.4514(3) 0.3879(3) 0.0238(3) 0.0293(9) Uiso 1.000000 R
C11 C 0.3561(3) 0.4954(3) 0.1187(3) 0.0223(7) Uani 1.000000 .
C12 C 0.2654(3) 0.5515(3) 0.0440(3) 0.0232(7) Uani 1.000000 .
H12 H 0.2725(3) 0.5287(3) -0.0213(3) 0.0278(8) Uiso 1.000000 R
C13 C 0.1675(3) 0.6381(3) 0.0637(3) 0.0248(7) Uani 1.000000 .
C14 C 0.1603(3) 0.6754(3) 0.1577(3) 0.0262(7) Uani 1.000000 .
H14 H 0.0942(3) 0.7380(3) 0.1705(3) 0.0314(9) Uiso 1.000000 R
C15 C 0.2479(3) 0.6224(3) 0.2313(3) 0.0254(7) Uani 1.000000 .
H15 H 0.2412(3) 0.6494(3) 0.2942(3) 0.0305(9) Uiso 1.000000 R
C16 C 0.3474(3) 0.5294(3) 0.2163(3) 0.0224(7) Uani 1.000000 .
C17 C 0.4240(3) 0.1806(3) 0.3418(3) 0.0258(7) Uani 1.000000 .
H17 H 0.4276(3) 0.1881(3) 0.2661(3) 0.0309(9) Uiso 1.000000 R
C18 C 0.3617(3) 0.1067(3) 0.4117(3) 0.0293(8) Uani 1.000000 .
H18 H 0.3257(3) 0.0640(3) 0.3833(3) 0.0352(9) Uiso 1.000000 R
C19 C 0.3534(3) 0.0969(3) 0.5199(3) 0.0278(8) Uani 1.000000 .
H19 H 0.3100(3) 0.0487(3) 0.5671(3) 0.0334(9) Uiso 1.000000 R
C20 C 0.4092(3) 0.1582(3) 0.5622(3) 0.0243(7) Uani 1.000000 .
C21 C 0.4067(3) 0.1546(3) 0.6727(3) 0.0286(8) Uani 1.000000 .
H21 H 0.3642(3) 0.1090(3) 0.7246(3) 0.0343(9) Uiso 1.000000 R
C22 C 0.4649(3) 0.2163(3) 0.7055(3) 0.0304(8) Uani 1.000000 .
H22 H 0.4631(3) 0.2118(3) 0.7804(3) 0.0364(9) Uiso 1.000000 R
C23 C 0.5275(3) 0.2864(3) 0.6314(3) 0.0249(7) Uani 1.000000 .
H23 H 0.5669(3) 0.3289(3) 0.6562(3) 0.0299(9) Uiso 1.000000 R
C24 C 0.5312(3) 0.2930(3) 0.5230(3) 0.0197(6) Uani 1.000000 .
C25 C 0.4712(3) 0.2295(3) 0.4874(3) 0.0204(7) Uani 1.000000 .
C26 C 0.6504(3) 0.4200(3) 0.4569(3) 0.0220(7) Uani 1.000000 .
H26 H 0.6543(3) 0.4182(3) 0.5305(3) 0.0264(8) Uiso 1.000000 R
C27 C 0.7133(3) 0.4877(3) 0.3769(2) 0.0208(7) Uani 1.000000 .
C28 C 0.7807(3) 0.5418(3) 0.4150(3) 0.0232(7) Uani 1.000000 .
H28 H 0.7832(3) 0.5306(3) 0.4909(3) 0.0278(8) Uiso 1.000000 R
C29 C 0.8427(3) 0.6103(3) 0.3440(3) 0.0238(7) Uani 1.000000 .
C30 C 0.8395(3) 0.6256(3) 0.2318(3) 0.0281(8) Uani 1.000000 .
H30 H 0.8825(3) 0.6728(3) 0.1824(3) 0.0337(9) Uiso 1.000000 R
C31 C 0.7754(3) 0.5735(3) 0.1930(3) 0.0270(7) Uani 1.000000 .
H31 H 0.7739(3) 0.5861(3) 0.1168(3) 0.0324(9) Uiso 1.000000 R
C32 C 0.7112(3) 0.5012(3) 0.2637(3) 0.0228(7) Uani 1.000000 .
O3 O 0.8322(2) 0.2050(2) 0.5921(2) 0.0399(6) Uani 1.000000 .
O4 O 0.8188(3) 0.0930(3) 0.7553(2) 0.0505(8) Uani 1.000000 .
O5 O 0.8232(2) 0.0262(2) 0.6177(2) 0.0405(6) Uani 1.000000 .
N5 N 0.8234(2) 0.1088(2) 0.6558(2) 0.0269(6) Uani 1.000000 .
O6 O 0.3051(2) 0.2560(2) 0.0771(2) 0.0405(6) Uani 1.000000 .
H6a H 0.248(3) 0.254(2) 0.122(3) 0.0607(10) Uiso 1.000000 GR
C33 C 0.4049(3) 0.0449(3) 0.1115(3) 0.0404(9) Uani 1.000000 .
H33a H 0.429(2) -0.0203(7) 0.0768(8) 0.0606(14) Uiso 1.000000 GR
H33b H 0.4743(12) 0.0580(8) 0.1314(17) 0.0606(14) Uiso 1.000000 GR
H33c H 0.3568(8) 0.0240(13) 0.1770(10) 0.0606(14) Uiso 1.000000 GR
C34 C 0.3347(4) 0.1574(3) 0.0336(3) 0.0398(9) Uani 1.000000 .
H34a H 0.2622(4) 0.1456(3) 0.0172(3) 0.0477(11) Uiso 1.000000 R
H34b H 0.3806(4) 0.1740(3) -0.0352(3) 0.0477(11) Uiso 1.000000 R
O7 O 0.1363(2) 0.1971(2) 0.23214(19) 0.0325(6) Uani 1.000000 .
H7a H 0.145(3) 0.1244(4) 0.2631(12) 0.0488(9) Uiso 1.000000 GR
C35 C 0.0744(3) 0.2669(3) 0.3049(3) 0.0332(8) Uani 1.000000 .
H35a H -0.0111(3) 0.2853(3) 0.2994(3) 0.0398(10) Uiso 1.000000 R
H35b H 0.0957(3) 0.2216(3) 0.3807(3) 0.0398(10) Uiso 1.000000 R
C36 C 0.1068(4) 0.3802(3) 0.2744(3) 0.0415(10) Uani 1.000000 .
H36a H 0.090(2) 0.4221(12) 0.1979(7) 0.0623(15) Uiso 1.000000 GR
H36b H 0.0613(18) 0.4313(11) 0.3201(15) 0.0623(15) Uiso 1.000000 GR
H36c H 0.1905(6) 0.3616(4) 0.285(2) 0.0623(15) Uiso 1.000000 GR


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
I1 C13 2.091(3) . ?
I2 C29 2.089(3) . ?
Fe1 O1 1.877(2) . ?
Fe1 O2 1.875(2) . ?
Fe1 N1 1.984(3) . ?
Fe1 N2 1.951(3) . ?
Fe1 N3 1.983(3) . ?
Fe1 N4 1.944(3) . ?
O1 C16 1.321(4) . ?
O2 C32 1.315(4) . ?
N1 C1 1.314(4) . ?
N1 C9 1.375(4) . ?
N2 C8 1.424(4) . ?
N2 C10 1.293(4) . ?
N3 C17 1.326(4) . ?
N3 C25 1.375(4) . ?
N4 C24 1.427(4) . ?
N4 C26 1.294(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.409(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(5) . ?
C4 C5 1.415(5) . ?
C4 C9 1.410(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.409(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(4) . ?
C8 C9 1.410(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.432(4) . ?
C11 C12 1.409(4) . ?
C11 C16 1.423(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(4) . ?
C13 C14 1.405(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.407(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.410(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.360(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.409(5) . ?
C20 C21 1.411(5) . ?
C20 C25 1.414(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(4) . ?
C24 C25 1.419(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.427(4) . ?
C27 C28 1.413(4) . ?
C27 C32 1.423(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(4) . ?
C29 C30 1.407(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.417(5) . ?
O3 N5 1.251(4) . ?
O4 N5 1.236(4) . ?
O5 N5 1.256(3) . ?
O6 H6a 0.8400 . ?
O6 C34 1.411(4) . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C33 C34 1.507(5) . ?
C34 H34a 0.9900 . ?
C34 H34b 0.9900 . ?
O7 H7a 0.8400 . ?
O7 C35 1.438(4) . ?
C35 H35a 0.9900 . ?
C35 H35b 0.9900 . ?
C35 C36 1.497(5) . ?
C36 H36a 0.9800 . ?
C36 H36b 0.9800 . ?
C36 H36c 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
O2 Fe1 O1 93.85(11) . . ?
N1 Fe1 O1 175.98(12) . . ?
N1 Fe1 O2 89.53(11) . . ?
N2 Fe1 O1 94.96(11) . . ?
N2 Fe1 O2 88.01(11) . . ?
N2 Fe1 N1 82.96(11) . . ?
N3 Fe1 O1 88.77(11) . . ?
N3 Fe1 O2 176.49(12) . . ?
N3 Fe1 N1 87.94(12) . . ?
N3 Fe1 N2 94.09(12) . . ?
N4 Fe1 O1 86.85(10) . . ?
N4 Fe1 O2 94.54(11) . . ?
N4 Fe1 N1 95.07(12) . . ?
N4 Fe1 N2 176.77(12) . . ?
N4 Fe1 N3 83.26(11) . . ?
C16 O1 Fe1 126.5(2) . . ?
C32 O2 Fe1 126.5(2) . . ?
C1 N1 Fe1 128.1(2) . . ?
C9 N1 Fe1 112.6(2) . . ?
C9 N1 C1 119.3(3) . . ?
C8 N2 Fe1 113.8(2) . . ?
C10 N2 Fe1 125.0(2) . . ?
C10 N2 C8 121.2(3) . . ?
C17 N3 Fe1 128.8(2) . . ?
C25 N3 Fe1 112.6(2) . . ?
C25 N3 C17 118.5(3) . . ?
C24 N4 Fe1 113.7(2) . . ?
C26 N4 Fe1 125.7(2) . . ?
C26 N4 C24 120.7(3) . . ?
H1 C1 N1 118.77(19) . . ?
C2 C1 N1 122.5(3) . . ?
C2 C1 H1 118.8(2) . . ?
H2 C2 C1 120.3(2) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3(2) . . ?
H3 C3 C2 120.1(2) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.15(19) . . ?
C5 C4 C3 124.1(3) . . ?
C9 C4 C3 117.4(3) . . ?
C9 C4 C5 118.5(3) . . ?
H5 C5 C4 120.1(2) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1(2) . . ?
H6 C6 C5 119.0(2) . . ?
C7 C6 C5 121.9(3) . . ?
C7 C6 H6 119.0(2) . . ?
H7 C7 C6 120.2(2) . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2(2) . . ?
C7 C8 N2 127.5(3) . . ?
C9 C8 N2 113.4(3) . . ?
C9 C8 C7 119.1(3) . . ?
C4 C9 N1 121.7(3) . . ?
C8 C9 N1 117.3(3) . . ?
C8 C9 C4 121.1(3) . . ?
H10 C10 N2 117.40(18) . . ?
C11 C10 N2 125.2(3) . . ?
C11 C10 H10 117.40(18) . . ?
C12 C11 C10 116.4(3) . . ?
C16 C11 C10 123.5(3) . . ?
C16 C11 C12 120.1(3) . . ?
H12 C12 C11 119.39(19) . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.39(18) . . ?
C12 C13 I1 119.9(2) . . ?
C14 C13 I1 121.1(2) . . ?
C14 C13 C12 119.0(3) . . ?
H14 C14 C13 119.67(19) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7(2) . . ?
H15 C15 C14 119.1(2) . . ?
C16 C15 C14 121.9(3) . . ?
C16 C15 H15 119.07(18) . . ?
C11 C16 O1 124.8(3) . . ?
C15 C16 O1 118.2(3) . . ?
C15 C16 C11 117.1(3) . . ?
H17 C17 N3 118.82(19) . . ?
C18 C17 N3 122.4(3) . . ?
C18 C17 H17 118.8(2) . . ?
H18 C18 C17 120.2(2) . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2(2) . . ?
H19 C19 C18 119.9(2) . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9(2) . . ?
C21 C20 C19 125.0(3) . . ?
C25 C20 C19 117.1(3) . . ?
C25 C20 C21 117.9(3) . . ?
H21 C21 C20 119.80(19) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8(2) . . ?
H22 C22 C21 119.1(2) . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22 119.1(2) . . ?
H23 C23 C22 120.2(2) . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.24(19) . . ?
C23 C24 N4 127.1(3) . . ?
C25 C24 N4 113.4(3) . . ?
C25 C24 C23 119.5(3) . . ?
C20 C25 N3 122.3(3) . . ?
C24 C25 N3 116.8(3) . . ?
C24 C25 C20 120.9(3) . . ?
H26 C26 N4 117.57(18) . . ?
C27 C26 N4 124.9(3) . . ?
C27 C26 H26 117.57(18) . . ?
C28 C27 C26 116.7(3) . . ?
C32 C27 C26 123.1(3) . . ?
C32 C27 C28 120.1(3) . . ?
H28 C28 C27 119.52(18) . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.52(19) . . ?
C28 C29 I2 120.9(2) . . ?
C30 C29 I2 119.8(2) . . ?
C30 C29 C28 119.2(3) . . ?
H30 C30 C29 119.56(19) . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.6(2) . . ?
H31 C31 C30 119.2(2) . . ?
C32 C31 C30 121.6(3) . . ?
C32 C31 H31 119.22(19) . . ?
C27 C32 O2 125.2(3) . . ?
C31 C32 O2 117.6(3) . . ?
C31 C32 C27 117.2(3) . . ?
O4 N5 O3 121.0(3) . . ?
O5 N5 O3 119.1(3) . . ?
O5 N5 O4 119.8(3) . . ?
C34 O6 H6a 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
C34 C33 H33a 109.5 . . ?
C34 C33 H33b 109.5 . . ?
C34 C33 H33c 109.5 . . ?
C33 C34 O6 111.5(3) . . ?
H34a C34 O6 109.3(2) . . ?
H34a C34 C33 109.3(2) . . ?
H34b C34 O6 109.3(2) . . ?
H34b C34 C33 109.3(2) . . ?
H34b C34 H34a 108.0 . . ?
C35 O7 H7a 109.5 . . ?
H35a C35 O7 109.99(18) . . ?
H35b C35 O7 109.99(17) . . ?
H35b C35 H35a 108.4 . . ?
C36 C35 O7 108.5(3) . . ?
C36 C35 H35a 110.0(2) . . ?
C36 C35 H35b 110.0(2) . . ?
H36a C36 C35 109.5 . . ?
H36b C36 C35 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 C35 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 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
I1 C13 C12 C11 -176.6(2) . . . . ?
I1 C13 C14 C15 177.0(3) . . . . ?
I2 C29 C28 C27 -178.9(2) . . . . ?
I2 C29 C30 C31 178.5(2) . . . . ?
Fe1 O1 C16 C11 0.4(3) . . . . ?
Fe1 O1 C16 C15 179.4(3) . . . . ?
Fe1 O2 C32 C27 -3.3(3) . . . . ?
Fe1 O2 C32 C31 178.4(3) . . . . ?
Fe1 N1 C1 C2 -178.5(3) . . . . ?
Fe1 N1 C9 C4 179.4(2) . . . . ?
Fe1 N1 C9 C8 0.3(2) . . . . ?
Fe1 N2 C8 C7 -178.0(2) . . . . ?
Fe1 N2 C8 C9 0.5(2) . . . . ?
Fe1 N2 C10 C11 -3.4(3) . . . . ?
Fe1 N3 C17 C18 -177.1(3) . . . . ?
Fe1 N3 C25 C20 176.8(2) . . . . ?
Fe1 N3 C25 C24 -3.8(2) . . . . ?
Fe1 N4 C24 C23 -176.2(2) . . . . ?
Fe1 N4 C24 C25 2.4(2) . . . . ?
Fe1 N4 C26 C27 -1.5(3) . . . . ?
O1 C16 C11 C10 -0.7(4) . . . . ?
O1 C16 C11 C12 176.9(3) . . . . ?
O1 C16 C15 C14 -176.6(3) . . . . ?
O2 C32 C27 C26 0.1(4) . . . . ?
O2 C32 C27 C28 179.6(3) . . . . ?
O2 C32 C31 C30 -179.9(3) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
N1 C9 C4 C3 -1.2(4) . . . . ?
N1 C9 C4 C5 -178.2(3) . . . . ?
N1 C9 C8 N2 -0.5(3) . . . . ?
N1 C9 C8 C7 178.1(3) . . . . ?
N2 C8 C7 C6 178.5(3) . . . . ?
N2 C8 C9 C4 -179.6(3) . . . . ?
N2 C10 C11 C12 -175.3(3) . . . . ?
N2 C10 C11 C16 2.4(4) . . . . ?
N3 C17 C18 C19 1.5(4) . . . . ?
N3 C25 C20 C19 0.1(3) . . . . ?
N3 C25 C20 C21 -179.2(3) . . . . ?
N3 C25 C24 N4 1.0(3) . . . . ?
N3 C25 C24 C23 179.7(3) . . . . ?
N4 C24 C23 C22 178.9(3) . . . . ?
N4 C24 C25 C20 -179.7(2) . . . . ?
N4 C26 C27 C28 -177.1(3) . . . . ?
N4 C26 C27 C32 2.4(4) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C3 C4 C5 177.2(3) . . . . ?
C2 C3 C4 C9 0.4(4) . . . . ?
C3 C4 C5 C6 -176.5(4) . . . . ?
C3 C4 C9 C8 177.8(3) . . . . ?
C4 C5 C6 C7 -1.2(4) . . . . ?
C4 C9 C8 C7 -1.0(4) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C10 C11 C12 C13 177.1(3) . . . . ?
C10 C11 C16 C15 -179.8(3) . . . . ?
C11 C12 C13 C14 3.1(4) . . . . ?
C11 C16 C15 C14 2.6(4) . . . . ?
C12 C13 C14 C15 -2.8(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C17 C18 C19 C20 -1.5(4) . . . . ?
C18 C19 C20 C21 -180.0(3) . . . . ?
C18 C19 C20 C25 0.7(4) . . . . ?
C19 C20 C21 C22 179.2(3) . . . . ?
C19 C20 C25 C24 -179.2(3) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C20 C25 C24 C23 -0.9(3) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C26 C27 C28 C29 -178.9(3) . . . . ?
C26 C27 C32 C31 178.4(3) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C27 C32 C31 C30 1.7(4) . . . . ?
C28 C29 C30 C31 0.2(4) . . . . ?
C29 C30 C31 C32 -0.8(4) . . . . ?


_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
;

#===END 


_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_rdt54c-100k-new
_database_code_depnum_ccdc_archive 'CCDC 2220039'
loop_
_audit_author_name
_audit_author_address
'David J. Harding and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
_audit_creation_date             2020-04-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C16 H10 Fe0.5 I N2 O), 2(N0.5 O1.5), 4(C0.5 H2 O0.5)'
_chemical_formula_sum            'C34 H28 Fe I2 N5 O7'
_chemical_formula_weight         928.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H28FeI2N5O7
_chemical_oxdiff_usercomment     'From RT to 100K'
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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      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                   12.73249(18)
_cell_length_b                   13.82045(16)
_cell_length_c                   20.0000(2)
_cell_angle_alpha                91.9059(9)
_cell_angle_beta                 107.5608(12)
_cell_angle_gamma                99.8600(11)
_cell_volume                     3292.26(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26528
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      68.4480
_cell_measurement_theta_min      3.6810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.889
_exptl_absorpt_correction_T_max  0.301
_exptl_absorpt_correction_T_min  0.031
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.76a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 -4 0.0822
0 -5 4 0.0822
-5 1 1 0.2608
0 -4 -5 0.0297
0 4 5 0.0612
-5 -1 4 0.2322
5 -1 -2 0.2546
5 -2 0 0.2541

_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.091
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0183 4.9751 -4.0695 -0.5768 -0.2075 -0.1379
-0.0183 -4.9751 4.0695 0.5768 0.2075 0.1379
-4.9939 1.0039 0.9825 0.0617 0.0660 -0.6078
-0.0051 -4.0354 -4.9444 0.0049 0.6360 -0.0059
0.0051 4.0354 4.9444 -0.0049 -0.6360 0.0059
-5.0029 -0.9767 4.0103 0.3704 0.0688 -0.5328
4.9951 -1.0106 -1.9825 -0.1174 -0.0087 0.5936
4.9900 -1.9976 0.0314 0.0648 -0.0360 0.6382

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44074
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.602
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00   2.00   0.50    0.20    --  -40.91 114.00-179.00  168
  2  ω   -111.00 -41.00   0.50    0.20    --  -40.91-177.00 -47.00  140
  3  ω   -116.00 -37.00   0.50    0.20    --  -40.91 177.00 -42.00  158
  4  ω     -2.00  83.00   0.50    0.20    --   40.91-114.00  89.00  170
  5  ω     37.00 116.00   0.50    0.20    --   40.91-177.00 -47.00  158
  6  ω     82.00 157.00   0.50    0.80    --   96.59 114.00-179.00  150
  7  ω     37.00 150.00   0.50    0.80    --   96.59-177.00 -47.00  226
  8  ω     31.00 108.00   0.50    0.80    --   96.59-114.00  89.00  154
  9  ω     41.00 145.00   0.50    0.80    --   96.59 177.00 -42.00  208
 10  ω   -105.00 -29.00   0.50    0.20    --  -40.91 -37.00 -30.00  152
 11  ω   -105.00 -29.00   0.50    0.20    --  -40.91 -37.00-120.00  152
 12  ω    -61.00  23.00   0.50    0.20    --  -40.91  63.00 120.00  168
 13  ω   -105.00 -29.00   0.50    0.20    --  -40.91 -37.00  90.00  152
 14  ω    -61.00  23.00   0.50    0.20    --  -40.91  63.00-150.00  168
 15  ω    -57.00  22.00   0.50    0.20    --  -40.91  50.00-150.00  158
 16  ω    -53.00  23.00   0.50    0.20    --  -40.91  37.00 120.00  152
 17  ω    -22.00  57.00   0.50    0.20    --   40.91 -50.00 -30.00  158
 18  ω    -23.00  61.00   0.50    0.20    --   40.91 -63.00-120.00  168
 19  ω     29.00 105.00   0.50    0.20    --   40.91  37.00 -60.00  152
 20  ω     21.00 105.00   0.50    0.20    --   40.91  63.00 -30.00  168
 21  ω    -23.00  53.00   0.50    0.20    --   40.91 -37.00 -60.00  152
 22  ω     40.00 112.00   0.50    0.20    --   40.91 177.00 -42.00  144
 23  ω     14.00  97.00   0.50    0.20    --   40.91-138.00   0.00  166
 24  ω     32.00 109.00   0.50    0.20    --   40.91  25.00  60.00  154
 25  ω     26.00 110.00   0.50    0.80    --   96.59 -17.00-120.00  168
 26  ω     33.00 126.00   0.50    0.80    --   96.59-144.00  90.00  186
 27  ω     81.00 157.00   0.50    0.80    --   96.59 117.00-150.00  152
 28  ω     81.00 157.00   0.50    0.80    --   96.59 117.00 -30.00  152
 29  ω     32.00 122.00   0.50    0.80    --   96.59 -77.00  90.00  180
 30  ω    102.00 157.00   0.50    0.80    --   96.59  96.00 150.00  110
 31  ω     29.00  93.00   0.50    0.80    --   96.59 -96.00  90.00  128
 32  ω     48.00 108.00   0.50    0.80    --   96.59 -68.00-120.00  120
 33  ω     56.00 105.00   0.50    0.80    --   96.59 -33.00   0.00   98
 34  ω     41.00  85.00   0.50    0.80    --   96.59-117.00  30.00   88
 35  ω     38.00 105.00   0.50    0.80    --   96.59 -25.00  90.00  134
 36  ω     80.00 109.00   0.50    0.80    --   96.59-117.00   0.00   58
 37  ω     33.00 109.00   0.50    0.80    --   96.59-117.00 -90.00  152
 38  ω     58.00  98.00   0.50    0.80    --   96.59 -33.00-120.00   80
 39  ω     29.00  85.00   0.50    0.80    --   96.59 -25.00-180.00  112
 40  ω    106.00 148.00   0.50    0.80    --   96.59  96.00-150.00   84
 41  ω    102.00 156.00   0.50    0.80    --   96.59  50.00-150.00  108
 42  ω     64.00 104.00   0.50    0.80    --   96.59 -96.00 -90.00   80
 43  ω    101.00 126.00   0.50    0.80    --   96.59-144.00-120.00   50
 44  ω    103.00 150.00   0.50    0.80    --   96.59  96.00  60.00   94
 45  ω     62.00  88.00   0.50    0.80    --   96.59-144.00-120.00   52
 46  ω     90.00 156.00   0.50    0.80    --   96.59  33.00 150.00  132
 47  ω     78.00 114.00   0.50    0.80    --   96.59 -59.00 -90.00   72
 48  ω     33.00  67.00   0.50    0.80    --   96.59 -59.00 -90.00   68
 49  ω     81.00 156.00   0.50    0.80    --   96.59 144.00 150.00  150
 50  ω    125.00 151.00   0.50    0.80    --   96.59  96.00 -90.00   52
 51  ω     28.00  54.00   0.50    0.80    --   96.59 -96.00 -90.00   52
 52  ω     38.00 113.00   0.50    0.80    --   96.59 -50.00  60.00  150
 53  ω     69.00 139.00   0.50    0.80    --   96.59   8.00 150.00  140
;
_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      -0.0153842000
_diffrn_orient_matrix_UB_12      -0.0699640000
_diffrn_orient_matrix_UB_13      0.0561247000
_diffrn_orient_matrix_UB_21      -0.0420759000
_diffrn_orient_matrix_UB_22      -0.0879968000
_diffrn_orient_matrix_UB_23      -0.0567753000
_diffrn_orient_matrix_UB_31      0.1212584000
_diffrn_orient_matrix_UB_32      -0.0163702000
_diffrn_orient_matrix_UB_33      0.0144202000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10730
_reflns_number_total             12042
_reflns_odcompleteness_completeness 99.97
_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 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         3.462
_refine_diff_density_min         -2.421
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         12042
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1402P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1815
_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
2. Rigid body (RIGU) restrains
 C59, C60, C61, C62, C63, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27, C28, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C37(H37),
 C38(H38), C39(H39), C42(H42), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50),
  C51(H51), C53(H53), C54(H54), C55(H55), C58(H58), C60(H60), C62(H62), C63(H63)
3.b Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C)
3.c Idealised tetrahedral OH refined as rotating group:
 O8(H8), O9(H9), O13(H13), O14(H14A)
;
_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
I1 I 0.11329(3) 0.88577(3) 1.31258(2) 0.02460(13) Uani 1 1 d . . . . .
I2 I 0.54062(3) 1.35433(3) 0.86850(2) 0.02293(13) Uani 1 1 d . . . . .
Fe1 Fe 0.20249(6) 0.89780(6) 0.95530(4) 0.01254(19) Uani 1 1 d . . . . .
O1 O 0.2844(3) 0.9123(3) 1.0515(2) 0.0173(8) Uani 1 1 d . . . . .
O2 O 0.2024(3) 1.0336(3) 0.9502(2) 0.0161(8) Uani 1 1 d . . . . .
N1 N 0.1096(4) 0.8760(3) 0.8546(3) 0.0142(9) Uani 1 1 d . . . . .
N2 N 0.0570(4) 0.8848(3) 0.9707(2) 0.0134(9) Uani 1 1 d . . . . .
N3 N 0.2044(4) 0.7547(4) 0.9556(3) 0.0166(10) Uani 1 1 d . . . . .
N4 N 0.3433(4) 0.9038(3) 0.9349(2) 0.0142(9) Uani 1 1 d . . . . .
C1 C 0.1421(5) 0.8726(4) 0.7976(3) 0.0173(11) Uani 1 1 d . . . . .
H1 H 0.219763 0.876988 0.803665 0.021 Uiso 1 1 calc R U . . .
C2 C 0.0675(5) 0.8629(4) 0.7289(3) 0.0193(12) Uani 1 1 d . . . . .
H2 H 0.094820 0.861076 0.689721 0.023 Uiso 1 1 calc R U . . .
C3 C -0.0452(5) 0.8561(4) 0.7186(3) 0.0192(12) Uani 1 1 d . . . . .
H3 H -0.096656 0.850518 0.672370 0.023 Uiso 1 1 calc R U . . .
C4 C -0.0835(5) 0.8575(4) 0.7782(3) 0.0184(12) Uani 1 1 d . . . . .
C5 C -0.1979(5) 0.8490(4) 0.7739(3) 0.0210(12) Uani 1 1 d . . . . .
H5 H -0.254040 0.842357 0.729269 0.025 Uiso 1 1 calc R U . . .
C6 C -0.2275(5) 0.8503(5) 0.8347(3) 0.0237(13) Uani 1 1 d . . . . .
H6 H -0.304546 0.843198 0.831127 0.028 Uiso 1 1 calc R U . . .
C7 C -0.1473(5) 0.8619(4) 0.9017(3) 0.0184(12) Uani 1 1 d . . . . .
H7 H -0.169706 0.863506 0.942876 0.022 Uiso 1 1 calc R U . . .
C8 C -0.0352(5) 0.8710(4) 0.9070(3) 0.0149(11) Uani 1 1 d . . . . .
C9 C -0.0041(5) 0.8684(4) 0.8456(3) 0.0146(11) Uani 1 1 d . . . . .
C10 C 0.0409(4) 0.8878(4) 1.0316(3) 0.0144(11) Uani 1 1 d . . . . .
H10 H -0.033930 0.884205 1.032395 0.017 Uiso 1 1 calc R U . . .
C11 C 0.1266(4) 0.8960(4) 1.0973(3) 0.0146(9) Uani 1 1 d . . . . .
C12 C 0.0914(5) 0.8902(4) 1.1576(3) 0.0170(10) Uani 1 1 d . . . . .
H12 H 0.013699 0.882534 1.152412 0.020 Uiso 1 1 calc R U . . .
C13 C 0.1664(5) 0.8954(4) 1.2234(3) 0.0192(10) Uani 1 1 d . . . . .
C14 C 0.2823(5) 0.9075(5) 1.2312(3) 0.0219(11) Uani 1 1 d . . . . .
H14 H 0.335465 0.912213 1.276836 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3178(5) 0.9125(5) 1.1729(3) 0.0214(11) Uani 1 1 d . . . . .
H15 H 0.395786 0.919927 1.179189 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2430(5) 0.9071(4) 1.1041(3) 0.0169(10) Uani 1 1 d . . . . .
C17 C 0.1310(5) 0.6831(4) 0.9684(3) 0.0172(11) Uani 1 1 d . . . . .
H17 H 0.066329 0.699181 0.976947 0.021 Uiso 1 1 calc R U . . .
C18 C 0.1449(5) 0.5855(5) 0.9699(4) 0.0234(13) Uani 1 1 d . . . . .
H18 H 0.090936 0.536384 0.979755 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2376(5) 0.5607(4) 0.9569(3) 0.0219(12) Uani 1 1 d . . . . .
H19 H 0.248275 0.494298 0.958425 0.026 Uiso 1 1 calc R U . . .
C20 C 0.3170(5) 0.6338(5) 0.9414(3) 0.0209(12) Uani 1 1 d . . . . .
C21 C 0.4158(5) 0.6172(5) 0.9278(3) 0.0231(13) Uani 1 1 d . . . . .
H21 H 0.431216 0.552339 0.927185 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4888(5) 0.6936(5) 0.9156(3) 0.0236(13) Uani 1 1 d . . . . .
H22 H 0.554404 0.681188 0.906231 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4689(5) 0.7906(4) 0.9165(3) 0.0199(12) Uani 1 1 d . . . . .
H23 H 0.520604 0.843039 0.907793 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3746(5) 0.8091(4) 0.9300(3) 0.0161(11) Uani 1 1 d . . . . .
C25 C 0.2986(4) 0.7311(4) 0.9425(3) 0.0152(11) Uani 1 1 d . . . . .
C26 C 0.4062(4) 0.9833(4) 0.9252(3) 0.0162(11) Uani 1 1 d . . . . .
H26 H 0.475454 0.976993 0.918302 0.019 Uiso 1 1 calc R U . . .
C27 C 0.3789(4) 1.0789(4) 0.9242(3) 0.0147(10) Uani 1 1 d . . . . .
C28 C 0.4533(5) 1.1542(4) 0.9069(3) 0.0178(10) Uani 1 1 d . . . . .
H28 H 0.519355 1.140059 0.899149 0.021 Uiso 1 1 calc R U . . .
C29 C 0.4313(5) 1.2474(4) 0.9011(3) 0.0175(10) Uani 1 1 d . . . . .
C30 C 0.3386(5) 1.2706(4) 0.9166(3) 0.0204(11) Uani 1 1 d . . . . .
H30 H 0.326484 1.336591 0.915790 0.024 Uiso 1 1 calc R U . . .
C31 C 0.2642(5) 1.1978(4) 0.9332(3) 0.0186(10) Uani 1 1 d . . . . .
H31 H 0.200665 1.214474 0.942996 0.022 Uiso 1 1 calc R U . . .
C32 C 0.2799(5) 1.1002(4) 0.9361(3) 0.0169(10) Uani 1 1 d . . . . .
I3 I 0.07265(3) 0.35761(3) 0.81625(2) 0.02466(13) Uani 1 1 d . . . . .
I4 I 0.56501(3) 0.84227(3) 0.35551(2) 0.02365(13) Uani 1 1 d . . . . .
Fe2 Fe 0.20756(6) 0.40913(6) 0.46725(5) 0.01288(19) Uani 1 1 d . . . . .
O3 O 0.2691(3) 0.4209(3) 0.5678(2) 0.0200(9) Uani 1 1 d . . . . .
O4 O 0.2297(3) 0.5479(3) 0.4582(2) 0.0182(8) Uani 1 1 d . . . . .
N5 N 0.1000(4) 0.3874(3) 0.3593(3) 0.0155(9) Uani 1 1 d . . . . .
N6 N 0.0463(4) 0.3859(3) 0.4781(3) 0.0150(9) Uani 1 1 d . . . . .
N7 N 0.2131(4) 0.2553(4) 0.4641(3) 0.0165(10) Uani 1 1 d . . . . .
N8 N 0.3520(4) 0.4042(4) 0.4377(2) 0.0145(9) Uani 1 1 d . . . . .
C33 C 0.1320(5) 0.3900(4) 0.3024(3) 0.0179(11) Uani 1 1 d . . . . .
H33 H 0.209668 0.396107 0.307861 0.021 Uiso 1 1 calc R U . . .
C34 C 0.0556(5) 0.3840(4) 0.2334(3) 0.0206(12) Uani 1 1 d . . . . .
H34 H 0.081760 0.385751 0.193617 0.025 Uiso 1 1 calc R U . . .
C35 C -0.0555(5) 0.3758(4) 0.2252(3) 0.0213(12) Uani 1 1 d . . . . .
H35 H -0.107621 0.373330 0.179469 0.026 Uiso 1 1 calc R U . . .
C36 C -0.0933(5) 0.3710(4) 0.2845(3) 0.0184(11) Uani 1 1 d . . . . .
C37 C -0.2083(5) 0.3598(4) 0.2806(3) 0.0221(13) Uani 1 1 d . . . . .
H37 H -0.264373 0.355096 0.236084 0.027 Uiso 1 1 calc R U . . .
C38 C -0.2383(5) 0.3558(5) 0.3409(3) 0.0227(13) Uani 1 1 d . . . . .
H38 H -0.315360 0.347609 0.337717 0.027 Uiso 1 1 calc R U . . .
C39 C -0.1567(5) 0.3635(4) 0.4074(3) 0.0185(11) Uani 1 1 d . . . . .
H39 H -0.179468 0.360634 0.448455 0.022 Uiso 1 1 calc R U . . .
C40 C -0.0449(4) 0.3751(4) 0.4138(3) 0.0140(10) Uani 1 1 d . . . . .
C41 C -0.0131(4) 0.3774(4) 0.3516(3) 0.0137(11) Uani 1 1 d . . . . .
C42 C 0.0257(4) 0.3804(4) 0.5382(3) 0.0154(11) Uani 1 1 d . . . . .
H42 H -0.050759 0.372298 0.536356 0.018 Uiso 1 1 calc R U . . .
C43 C 0.1061(5) 0.3854(4) 0.6061(3) 0.0160(10) Uani 1 1 d . . . . .
C44 C 0.0632(5) 0.3717(4) 0.6634(3) 0.0200(10) Uani 1 1 d . . . . .
H44 H -0.015514 0.361023 0.655134 0.024 Uiso 1 1 calc R U . . .
C45 C 0.1338(5) 0.3736(4) 0.7304(3) 0.0202(10) Uani 1 1 d . . . . .
C46 C 0.2509(5) 0.3896(5) 0.7426(3) 0.0234(11) Uani 1 1 d . . . . .
H46 H 0.299964 0.390001 0.789095 0.028 Uiso 1 1 calc R U . . .
C47 C 0.2944(5) 0.4046(5) 0.6878(3) 0.0226(11) Uani 1 1 d . . . . .
H47 H 0.373469 0.415913 0.697257 0.027 Uiso 1 1 calc R U . . .
C48 C 0.2242(5) 0.4036(4) 0.6179(3) 0.0183(10) Uani 1 1 d . . . . .
C49 C 0.1406(4) 0.1833(4) 0.4782(3) 0.0172(11) Uani 1 1 d . . . . .
H49 H 0.077307 0.199946 0.488353 0.021 Uiso 1 1 calc R U . . .
C50 C 0.1528(5) 0.0855(4) 0.4789(3) 0.0209(12) Uani 1 1 d . . . . .
H50 H 0.099176 0.037199 0.489779 0.025 Uiso 1 1 calc R U . . .
C51 C 0.2428(5) 0.0588(4) 0.4637(3) 0.0197(12) Uani 1 1 d . . . . .
H51 H 0.252501 -0.007870 0.464266 0.024 Uiso 1 1 calc R U . . .
C52 C 0.3215(5) 0.1332(4) 0.4469(3) 0.0176(11) Uani 1 1 d . . . . .
C53 C 0.4173(5) 0.1140(5) 0.4313(3) 0.0212(12) Uani 1 1 d . . . . .
H53 H 0.431319 0.048680 0.430944 0.025 Uiso 1 1 calc R U . . .
C54 C 0.4898(5) 0.1886(5) 0.4167(3) 0.0211(12) Uani 1 1 d . . . . .
H54 H 0.553318 0.174437 0.405536 0.025 Uiso 1 1 calc R U . . .
C55 C 0.4719(5) 0.2873(4) 0.4180(3) 0.0196(12) Uani 1 1 d . . . . .
H55 H 0.523490 0.338456 0.407911 0.023 Uiso 1 1 calc R U . . .
C56 C 0.3801(5) 0.3089(4) 0.4338(3) 0.0150(11) Uani 1 1 d . . . . .
C57 C 0.3034(4) 0.2305(4) 0.4486(3) 0.0151(11) Uani 1 1 d . . . . .
C58 C 0.4148(4) 0.4801(4) 0.4236(3) 0.0143(11) Uani 1 1 d . . . . .
H58 H 0.481369 0.469526 0.414767 0.017 Uiso 1 1 calc R U . . .
C59 C 0.3927(4) 0.5779(4) 0.4201(3) 0.0143(9) Uani 1 1 d . . . . .
C60 C 0.4684(5) 0.6474(4) 0.3980(3) 0.0182(10) Uani 1 1 d . . . . .
H60 H 0.529914 0.627578 0.387414 0.022 Uiso 1 1 calc R U . . .
C61 C 0.4536(5) 0.7423(4) 0.3920(3) 0.0191(10) Uani 1 1 d . . . . .
C62 C 0.3640(5) 0.7728(5) 0.4070(3) 0.0220(11) Uani 1 1 d . . . . .
H62 H 0.353836 0.838998 0.401924 0.026 Uiso 1 1 calc R U . . .
C63 C 0.2899(5) 0.7072(4) 0.4293(3) 0.0206(11) Uani 1 1 d . . . . .
H63 H 0.229833 0.729326 0.440285 0.025 Uiso 1 1 calc R U . . .
C64 C 0.3012(4) 0.6091(4) 0.4361(3) 0.0167(10) Uani 1 1 d . . . . .
O5 O 0.1164(4) 0.9095(3) 0.5828(2) 0.0253(9) Uani 1 1 d . . . . .
O6 O 0.2655(4) 0.8712(4) 0.5648(3) 0.0370(12) Uani 1 1 d . . . . .
O7 O 0.1031(4) 0.8270(3) 0.4857(3) 0.0284(10) Uani 1 1 d . . . . .
N9 N 0.1635(4) 0.8687(4) 0.5447(3) 0.0205(11) Uani 1 1 d . . . . .
O8 O 0.2632(4) 1.0348(3) 0.6937(3) 0.0262(10) Uani 1 1 d . . . . .
H8 H 0.221932 1.000456 0.656682 0.039 Uiso 1 1 calc R U . . .
C65 C 0.2055(7) 1.1063(5) 0.7118(5) 0.043(2) Uani 1 1 d . . . . .
H65A H 0.175864 1.141512 0.670620 0.064 Uiso 1 1 calc R U . . .
H65B H 0.257657 1.153292 0.750049 0.064 Uiso 1 1 calc R U . . .
H65C H 0.143500 1.073208 0.727208 0.064 Uiso 1 1 calc R U . . .
O9 O 0.4093(4) 0.9416(4) 0.7852(2) 0.0294(10) Uani 1 1 d . . . . .
H9 H 0.362038 0.972962 0.761453 0.044 Uiso 1 1 calc R U . . .
C66 C 0.4412(6) 0.8814(6) 0.7393(4) 0.0332(16) Uani 1 1 d . . . . .
H66A H 0.376885 0.857725 0.697235 0.050 Uiso 1 1 calc R U . . .
H66B H 0.466556 0.824966 0.763305 0.050 Uiso 1 1 calc R U . . .
H66C H 0.502387 0.919719 0.725580 0.050 Uiso 1 1 calc R U . . .
O10 O 0.1247(3) 0.4171(4) 0.0877(2) 0.0261(10) Uani 1 1 d . . . . .
O11 O 0.0992(4) 0.3254(3) -0.0076(2) 0.0253(9) Uani 1 1 d . . . . .
O12 O 0.2671(4) 0.3746(4) 0.0631(3) 0.0350(12) Uani 1 1 d . . . . .
N10 N 0.1639(4) 0.3712(4) 0.0475(3) 0.0209(11) Uani 1 1 d . . . . .
O13 O 0.2865(4) 0.5383(3) 0.1945(3) 0.0296(10) Uani 1 1 d . . . . .
H13 H 0.240848 0.503466 0.158995 0.044 Uiso 1 1 calc R U . . .
C67 C 0.2398(6) 0.6178(6) 0.2110(4) 0.0375(17) Uani 1 1 d . . . . .
H67A H 0.193967 0.639588 0.167477 0.056 Uiso 1 1 calc R U . . .
H67B H 0.300233 0.672490 0.236435 0.056 Uiso 1 1 calc R U . . .
H67C H 0.192788 0.596664 0.240638 0.056 Uiso 1 1 calc R U . . .
O14 O 0.4224(5) 0.4390(4) 0.2861(3) 0.0449(14) Uani 1 1 d . . . . .
H14A H 0.375936 0.471588 0.263094 0.067 Uiso 1 1 calc R U . . .
C68 C 0.4503(6) 0.3774(6) 0.2393(4) 0.0363(17) Uani 1 1 d . . . . .
H68A H 0.462725 0.315441 0.259917 0.054 Uiso 1 1 calc R U . . .
H68B H 0.518826 0.410416 0.230562 0.054 Uiso 1 1 calc R U . . .
H68C H 0.388755 0.363591 0.194729 0.054 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
I1 C13 2.090(6) . ?
I2 C29 2.111(6) . ?
Fe1 O1 1.876(4) . ?
Fe1 O2 1.883(4) . ?
Fe1 N1 1.987(5) . ?
Fe1 N2 1.947(4) . ?
Fe1 N3 1.982(5) . ?
Fe1 N4 1.944(4) . ?
O1 C16 1.311(7) . ?
O2 C32 1.332(7) . ?
N1 C1 1.326(7) . ?
N1 C9 1.389(7) . ?
N2 C8 1.429(7) . ?
N2 C10 1.297(7) . ?
N3 C17 1.327(8) . ?
N3 C25 1.391(7) . ?
N4 C24 1.441(7) . ?
N4 C26 1.301(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.401(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(8) . ?
C4 C5 1.418(8) . ?
C4 C9 1.405(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(8) . ?
C8 C9 1.400(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.418(8) . ?
C11 C12 1.409(8) . ?
C11 C16 1.428(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(8) . ?
C13 C14 1.416(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.414(9) . ?
C20 C21 1.417(8) . ?
C20 C25 1.404(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(8) . ?
C24 C25 1.403(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.422(8) . ?
C27 C28 1.409(7) . ?
C27 C32 1.426(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.365(8) . ?
C29 C30 1.392(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(8) . ?
I3 C45 2.092(6) . ?
I4 C61 2.115(5) . ?
Fe2 O3 1.915(4) . ?
Fe2 O4 1.913(4) . ?
Fe2 N5 2.158(5) . ?
Fe2 N6 2.101(5) . ?
Fe2 N7 2.138(5) . ?
Fe2 N8 2.106(4) . ?
O3 C48 1.306(7) . ?
O4 C64 1.320(7) . ?
N5 C33 1.320(7) . ?
N5 C41 1.382(7) . ?
N6 C40 1.432(7) . ?
N6 C42 1.307(7) . ?
N7 C49 1.335(7) . ?
N7 C57 1.371(7) . ?
N8 C56 1.428(7) . ?
N8 C58 1.299(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.418(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.358(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.407(9) . ?
C36 C37 1.424(9) . ?
C36 C41 1.410(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.406(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(8) . ?
C40 C41 1.420(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.425(8) . ?
C43 C44 1.414(8) . ?
C43 C48 1.426(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.366(8) . ?
C45 C46 1.412(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.412(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.431(8) . ?
C52 C53 1.410(8) . ?
C52 C57 1.405(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.363(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.421(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.376(8) . ?
C56 C57 1.431(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.426(8) . ?
C59 C60 1.419(7) . ?
C59 C64 1.428(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.360(8) . ?
C61 C62 1.391(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.378(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.395(8) . ?
O5 N9 1.273(7) . ?
O6 N9 1.233(7) . ?
O7 N9 1.253(7) . ?
O8 H8 0.8400 . ?
O8 C65 1.425(8) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O9 H9 0.8400 . ?
O9 C66 1.409(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O10 N10 1.271(7) . ?
O11 N10 1.234(7) . ?
O12 N10 1.247(7) . ?
O13 H13 0.8400 . ?
O13 C67 1.411(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O14 H14A 0.8400 . ?
O14 C68 1.406(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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 93.95(18) . . ?
O1 Fe1 N1 176.67(19) . . ?
O1 Fe1 N2 94.60(18) . . ?
O1 Fe1 N3 88.40(19) . . ?
O1 Fe1 N4 88.28(18) . . ?
O2 Fe1 N1 88.34(18) . . ?
O2 Fe1 N2 87.63(17) . . ?
O2 Fe1 N3 176.80(19) . . ?
O2 Fe1 N4 94.67(18) . . ?
N2 Fe1 N1 83.06(19) . . ?
N2 Fe1 N3 94.35(19) . . ?
N3 Fe1 N1 89.4(2) . . ?
N4 Fe1 N1 93.95(19) . . ?
N4 Fe1 N2 176.2(2) . . ?
N4 Fe1 N3 83.22(19) . . ?
C16 O1 Fe1 126.6(3) . . ?
C32 O2 Fe1 126.4(3) . . ?
C1 N1 Fe1 129.1(4) . . ?
C1 N1 C9 118.3(5) . . ?
C9 N1 Fe1 112.5(4) . . ?
C8 N2 Fe1 113.5(4) . . ?
C10 N2 Fe1 125.4(4) . . ?
C10 N2 C8 121.1(4) . . ?
C17 N3 Fe1 128.6(4) . . ?
C17 N3 C25 118.6(5) . . ?
C25 N3 Fe1 112.7(4) . . ?
C24 N4 Fe1 113.7(4) . . ?
C26 N4 Fe1 125.7(4) . . ?
C26 N4 C24 120.5(5) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(5) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 123.7(5) . . ?
C9 C4 C3 118.7(5) . . ?
C9 C4 C5 117.6(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.1(5) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(6) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 N2 126.3(5) . . ?
C7 C8 C9 119.5(5) . . ?
C9 C8 N2 114.2(5) . . ?
N1 C9 C4 121.4(5) . . ?
N1 C9 C8 116.6(5) . . ?
C8 C9 C4 122.0(5) . . ?
N2 C10 H10 117.6 . . ?
N2 C10 C11 124.9(5) . . ?
C11 C10 H10 117.6 . . ?
C10 C11 C16 123.5(5) . . ?
C12 C11 C10 116.5(5) . . ?
C12 C11 C16 120.0(5) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 I1 121.2(4) . . ?
C12 C13 C14 119.3(6) . . ?
C14 C13 I1 119.5(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.6(5) . . ?
C16 C15 H15 118.7 . . ?
O1 C16 C11 124.9(5) . . ?
O1 C16 C15 118.4(5) . . ?
C15 C16 C11 116.7(5) . . ?
N3 C17 H17 118.6 . . ?
N3 C17 C18 122.8(5) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(6) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 125.1(6) . . ?
C25 C20 C19 117.2(5) . . ?
C25 C20 C21 117.6(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(6) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 N4 126.8(5) . . ?
C23 C24 C25 119.7(5) . . ?
C25 C24 N4 113.5(5) . . ?
N3 C25 C20 121.8(5) . . ?
N3 C25 C24 116.8(5) . . ?
C24 C25 C20 121.3(5) . . ?
N4 C26 H26 117.6 . . ?
N4 C26 C27 124.7(5) . . ?
C27 C26 H26 117.6 . . ?
C26 C27 C32 123.9(5) . . ?
C28 C27 C26 116.2(5) . . ?
C28 C27 C32 119.8(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 I2 118.6(4) . . ?
C28 C29 C30 120.3(5) . . ?
C30 C29 I2 121.1(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(5) . . ?
C32 C31 H31 119.1 . . ?
O2 C32 C27 124.4(5) . . ?
O2 C32 C31 118.1(5) . . ?
C31 C32 C27 117.4(5) . . ?
O3 Fe2 N5 166.03(18) . . ?
O3 Fe2 N6 88.72(18) . . ?
O3 Fe2 N7 90.27(18) . . ?
O3 Fe2 N8 100.99(17) . . ?
O4 Fe2 O3 95.51(18) . . ?
O4 Fe2 N5 88.10(18) . . ?
O4 Fe2 N6 99.89(17) . . ?
O4 Fe2 N7 165.83(17) . . ?
O4 Fe2 N8 88.85(18) . . ?
N6 Fe2 N5 77.36(18) . . ?
N6 Fe2 N7 93.15(18) . . ?
N6 Fe2 N8 166.32(19) . . ?
N7 Fe2 N5 89.38(18) . . ?
N8 Fe2 N5 92.55(18) . . ?
N8 Fe2 N7 77.34(18) . . ?
C48 O3 Fe2 132.8(4) . . ?
C64 O4 Fe2 133.5(4) . . ?
C33 N5 Fe2 126.8(4) . . ?
C33 N5 C41 118.7(5) . . ?
C41 N5 Fe2 114.3(4) . . ?
C40 N6 Fe2 115.7(4) . . ?
C42 N6 Fe2 124.5(4) . . ?
C42 N6 C40 119.8(5) . . ?
C49 N7 Fe2 126.6(4) . . ?
C49 N7 C57 117.9(5) . . ?
C57 N7 Fe2 115.4(4) . . ?
C56 N8 Fe2 115.4(3) . . ?
C58 N8 Fe2 124.8(4) . . ?
C58 N8 C56 119.7(4) . . ?
N5 C33 H33 118.5 . . ?
N5 C33 C34 123.0(5) . . ?
C34 C33 H33 118.5 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.8(6) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 123.7(6) . . ?
C35 C36 C41 118.3(5) . . ?
C41 C36 C37 117.9(6) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(6) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 120.9(5) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(6) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 N6 126.6(5) . . ?
C39 C40 C41 118.5(5) . . ?
C41 C40 N6 114.9(5) . . ?
N5 C41 C36 121.1(5) . . ?
N5 C41 C40 117.4(5) . . ?
C36 C41 C40 121.4(5) . . ?
N6 C42 H42 116.6 . . ?
N6 C42 C43 126.7(5) . . ?
C43 C42 H42 116.6 . . ?
C42 C43 C48 123.3(5) . . ?
C44 C43 C42 116.5(5) . . ?
C44 C43 C48 120.2(5) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(5) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 I3 121.5(4) . . ?
C44 C45 C46 119.6(6) . . ?
C46 C45 I3 118.9(4) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(6) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.4(5) . . ?
C48 C47 H47 119.3 . . ?
O3 C48 C43 123.1(5) . . ?
O3 C48 C47 119.5(5) . . ?
C47 C48 C43 117.4(5) . . ?
N7 C49 H49 118.2 . . ?
N7 C49 C50 123.5(5) . . ?
C50 C49 H49 118.2 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.7(5) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 120.6 . . ?
C50 C51 C52 118.8(5) . . ?
C52 C51 H51 120.6 . . ?
C53 C52 C51 123.4(5) . . ?
C57 C52 C51 117.6(5) . . ?
C57 C52 C53 119.0(5) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(5) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.0(5) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.2(5) . . ?
C56 C55 H55 119.9 . . ?
N8 C56 C57 114.8(5) . . ?
C55 C56 N8 126.3(5) . . ?
C55 C56 C57 118.9(5) . . ?
N7 C57 C52 122.5(5) . . ?
N7 C57 C56 116.9(5) . . ?
C52 C57 C56 120.5(5) . . ?
N8 C58 H58 117.0 . . ?
N8 C58 C59 125.9(5) . . ?
C59 C58 H58 117.0 . . ?
C58 C59 C64 125.0(5) . . ?
C60 C59 C58 116.0(5) . . ?
C60 C59 C64 119.0(5) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.4(5) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 I4 119.2(4) . . ?
C60 C61 C62 120.7(5) . . ?
C62 C61 I4 120.0(4) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.1(6) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.3 . . ?
C62 C63 C64 121.4(5) . . ?
C64 C63 H63 119.3 . . ?
O4 C64 C59 121.4(5) . . ?
O4 C64 C63 120.3(5) . . ?
C63 C64 C59 118.3(5) . . ?
O6 N9 O5 121.0(5) . . ?
O6 N9 O7 121.0(5) . . ?
O7 N9 O5 117.9(5) . . ?
C65 O8 H8 109.5 . . ?
O8 C65 H65A 109.5 . . ?
O8 C65 H65B 109.5 . . ?
O8 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 O9 H9 109.5 . . ?
O9 C66 H66A 109.5 . . ?
O9 C66 H66B 109.5 . . ?
O9 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O11 N10 O10 119.2(5) . . ?
O11 N10 O12 120.7(5) . . ?
O12 N10 O10 120.0(5) . . ?
C67 O13 H13 109.5 . . ?
O13 C67 H67A 109.5 . . ?
O13 C67 H67B 109.5 . . ?
O13 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 O14 H14A 109.5 . . ?
O14 C68 H68A 109.5 . . ?
O14 C68 H68B 109.5 . . ?
O14 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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
I1 C13 C14 C15 179.1(5) . . . . ?
I2 C29 C30 C31 175.6(4) . . . . ?
Fe1 O1 C16 C11 -4.6(8) . . . . ?
Fe1 O1 C16 C15 175.3(4) . . . . ?
Fe1 O2 C32 C27 -1.8(8) . . . . ?
Fe1 O2 C32 C31 178.8(4) . . . . ?
Fe1 N1 C1 C2 -175.7(4) . . . . ?
Fe1 N1 C9 C4 177.0(4) . . . . ?
Fe1 N1 C9 C8 -3.8(6) . . . . ?
Fe1 N2 C8 C7 -178.4(5) . . . . ?
Fe1 N2 C8 C9 0.6(6) . . . . ?
Fe1 N2 C10 C11 -3.4(8) . . . . ?
Fe1 N3 C17 C18 -177.2(5) . . . . ?
Fe1 N3 C25 C20 179.1(4) . . . . ?
Fe1 N3 C25 C24 -1.2(6) . . . . ?
Fe1 N4 C24 C23 -179.8(5) . . . . ?
Fe1 N4 C24 C25 -1.3(6) . . . . ?
Fe1 N4 C26 C27 -3.6(8) . . . . ?
O1 Fe1 O2 C32 89.0(5) . . . . ?
O2 Fe1 O1 C16 91.6(4) . . . . ?
N1 Fe1 O2 C32 -93.4(5) . . . . ?
N1 C1 C2 C3 -0.2(9) . . . . ?
N2 Fe1 O1 C16 3.6(5) . . . . ?
N2 Fe1 O2 C32 -176.5(5) . . . . ?
N2 C8 C9 N1 2.2(7) . . . . ?
N2 C8 C9 C4 -178.6(5) . . . . ?
N2 C10 C11 C12 -175.1(5) . . . . ?
N2 C10 C11 C16 3.3(9) . . . . ?
N3 Fe1 O1 C16 -90.6(5) . . . . ?
N3 C17 C18 C19 -0.7(10) . . . . ?
N4 Fe1 O1 C16 -173.9(5) . . . . ?
N4 Fe1 O2 C32 0.4(5) . . . . ?
N4 C24 C25 N3 1.6(7) . . . . ?
N4 C24 C25 C20 -178.6(5) . . . . ?
N4 C26 C27 C28 -174.7(5) . . . . ?
N4 C26 C27 C32 2.1(9) . . . . ?
C1 N1 C9 C4 0.0(8) . . . . ?
C1 N1 C9 C8 179.2(5) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C2 C3 C4 C5 -178.7(6) . . . . ?
C2 C3 C4 C9 1.6(8) . . . . ?
C3 C4 C5 C6 179.5(6) . . . . ?
C3 C4 C9 N1 -1.1(8) . . . . ?
C3 C4 C9 C8 179.7(5) . . . . ?
C4 C5 C6 C7 1.3(9) . . . . ?
C5 C4 C9 N1 179.1(5) . . . . ?
C5 C4 C9 C8 -0.1(8) . . . . ?
C5 C6 C7 C8 -0.8(9) . . . . ?
C6 C7 C8 N2 178.9(5) . . . . ?
C6 C7 C8 C9 0.0(8) . . . . ?
C7 C8 C9 N1 -178.8(5) . . . . ?
C7 C8 C9 C4 0.5(8) . . . . ?
C8 N2 C10 C11 176.5(5) . . . . ?
C9 N1 C1 C2 0.7(8) . . . . ?
C9 C4 C5 C6 -0.8(9) . . . . ?
C10 N2 C8 C7 1.6(8) . . . . ?
C10 N2 C8 C9 -179.3(5) . . . . ?
C10 C11 C12 C13 178.8(5) . . . . ?
C10 C11 C16 O1 1.0(9) . . . . ?
C10 C11 C16 C15 -178.9(5) . . . . ?
C11 C12 C13 I1 -179.6(4) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
C12 C11 C16 O1 179.3(5) . . . . ?
C12 C11 C16 C15 -0.6(8) . . . . ?
C12 C13 C14 C15 -1.0(9) . . . . ?
C13 C14 C15 C16 0.7(10) . . . . ?
C14 C15 C16 O1 -179.9(6) . . . . ?
C14 C15 C16 C11 0.0(9) . . . . ?
C16 C11 C12 C13 0.3(9) . . . . ?
C17 N3 C25 C20 1.0(8) . . . . ?
C17 N3 C25 C24 -179.3(5) . . . . ?
C17 C18 C19 C20 -0.8(10) . . . . ?
C18 C19 C20 C21 179.4(6) . . . . ?
C18 C19 C20 C25 2.2(9) . . . . ?
C19 C20 C21 C22 -177.9(6) . . . . ?
C19 C20 C25 N3 -2.3(9) . . . . ?
C19 C20 C25 C24 177.9(5) . . . . ?
C20 C21 C22 C23 0.4(10) . . . . ?
C21 C20 C25 N3 -179.8(5) . . . . ?
C21 C20 C25 C24 0.5(9) . . . . ?
C21 C22 C23 C24 0.1(9) . . . . ?
C22 C23 C24 N4 178.1(5) . . . . ?
C22 C23 C24 C25 -0.3(9) . . . . ?
C23 C24 C25 N3 -179.8(5) . . . . ?
C23 C24 C25 C20 0.0(9) . . . . ?
C24 N4 C26 C27 175.6(5) . . . . ?
C25 N3 C17 C18 0.6(9) . . . . ?
C25 C20 C21 C22 -0.7(9) . . . . ?
C26 N4 C24 C23 0.9(9) . . . . ?
C26 N4 C24 C25 179.4(5) . . . . ?
C26 C27 C28 C29 176.7(5) . . . . ?
C26 C27 C32 O2 0.8(9) . . . . ?
C26 C27 C32 C31 -179.8(5) . . . . ?
C27 C28 C29 I2 -176.0(4) . . . . ?
C27 C28 C29 C30 4.0(9) . . . . ?
C28 C27 C32 O2 177.5(5) . . . . ?
C28 C27 C32 C31 -3.1(8) . . . . ?
C28 C29 C30 C31 -4.4(9) . . . . ?
C29 C30 C31 C32 1.0(9) . . . . ?
C30 C31 C32 O2 -177.8(5) . . . . ?
C30 C31 C32 C27 2.8(9) . . . . ?
C32 C27 C28 C29 -0.2(9) . . . . ?
I3 C45 C46 C47 -177.2(5) . . . . ?
I4 C61 C62 C63 178.6(5) . . . . ?
Fe2 O3 C48 C43 -11.2(8) . . . . ?
Fe2 O3 C48 C47 170.1(4) . . . . ?
Fe2 O4 C64 C59 -7.4(9) . . . . ?
Fe2 O4 C64 C63 173.9(4) . . . . ?
Fe2 N5 C33 C34 -173.9(4) . . . . ?
Fe2 N5 C41 C36 174.7(4) . . . . ?
Fe2 N5 C41 C40 -4.6(6) . . . . ?
Fe2 N6 C40 C39 -177.1(5) . . . . ?
Fe2 N6 C40 C41 2.7(6) . . . . ?
Fe2 N6 C42 C43 -2.4(8) . . . . ?
Fe2 N7 C49 C50 -176.3(5) . . . . ?
Fe2 N7 C57 C52 177.7(4) . . . . ?
Fe2 N7 C57 C56 -2.4(6) . . . . ?
Fe2 N8 C56 C55 -177.8(5) . . . . ?
Fe2 N8 C56 C57 1.8(6) . . . . ?
Fe2 N8 C58 C59 -5.2(8) . . . . ?
N5 C33 C34 C35 0.4(9) . . . . ?
N6 C40 C41 N5 1.4(7) . . . . ?
N6 C40 C41 C36 -177.9(5) . . . . ?
N6 C42 C43 C44 -176.3(5) . . . . ?
N6 C42 C43 C48 4.1(9) . . . . ?
N7 C49 C50 C51 -0.7(10) . . . . ?
N8 C56 C57 N7 0.4(7) . . . . ?
N8 C56 C57 C52 -179.7(5) . . . . ?
N8 C58 C59 C60 -175.0(5) . . . . ?
N8 C58 C59 C64 4.3(9) . . . . ?
C33 N5 C41 C36 -0.6(8) . . . . ?
C33 N5 C41 C40 -179.9(5) . . . . ?
C33 C34 C35 C36 -1.5(9) . . . . ?
C34 C35 C36 C37 -178.3(6) . . . . ?
C34 C35 C36 C41 1.6(8) . . . . ?
C35 C36 C37 C38 -180.0(6) . . . . ?
C35 C36 C41 N5 -0.5(8) . . . . ?
C35 C36 C41 C40 178.7(5) . . . . ?
C36 C37 C38 C39 0.6(9) . . . . ?
C37 C36 C41 N5 179.4(5) . . . . ?
C37 C36 C41 C40 -1.4(8) . . . . ?
C37 C38 C39 C40 -0.1(9) . . . . ?
C38 C39 C40 N6 178.6(5) . . . . ?
C38 C39 C40 C41 -1.1(8) . . . . ?
C39 C40 C41 N5 -178.8(5) . . . . ?
C39 C40 C41 C36 1.9(8) . . . . ?
C40 N6 C42 C43 177.2(5) . . . . ?
C41 N5 C33 C34 0.7(8) . . . . ?
C41 C36 C37 C38 0.1(9) . . . . ?
C42 N6 C40 C39 3.2(8) . . . . ?
C42 N6 C40 C41 -177.0(5) . . . . ?
C42 C43 C44 C45 179.0(5) . . . . ?
C42 C43 C48 O3 2.5(9) . . . . ?
C42 C43 C48 C47 -178.7(5) . . . . ?
C43 C44 C45 I3 178.2(4) . . . . ?
C43 C44 C45 C46 0.1(9) . . . . ?
C44 C43 C48 O3 -177.1(5) . . . . ?
C44 C43 C48 C47 1.6(8) . . . . ?
C44 C45 C46 C47 0.9(9) . . . . ?
C45 C46 C47 C48 -0.6(10) . . . . ?
C46 C47 C48 O3 178.1(6) . . . . ?
C46 C47 C48 C43 -0.7(9) . . . . ?
C48 C43 C44 C45 -1.4(9) . . . . ?
C49 N7 C57 C52 0.2(8) . . . . ?
C49 N7 C57 C56 -179.8(5) . . . . ?
C49 C50 C51 C52 -0.5(9) . . . . ?
C50 C51 C52 C53 179.3(6) . . . . ?
C50 C51 C52 C57 1.4(8) . . . . ?
C51 C52 C53 C54 -179.1(6) . . . . ?
C51 C52 C57 N7 -1.3(8) . . . . ?
C51 C52 C57 C56 178.7(5) . . . . ?
C52 C53 C54 C55 1.0(9) . . . . ?
C53 C52 C57 N7 -179.3(5) . . . . ?
C53 C52 C57 C56 0.8(8) . . . . ?
C53 C54 C55 C56 -0.3(9) . . . . ?
C54 C55 C56 N8 179.4(5) . . . . ?
C54 C55 C56 C57 -0.2(9) . . . . ?
C55 C56 C57 N7 180.0(5) . . . . ?
C55 C56 C57 C52 0.0(8) . . . . ?
C56 N8 C58 C59 174.9(5) . . . . ?
C57 N7 C49 C50 0.8(9) . . . . ?
C57 C52 C53 C54 -1.2(9) . . . . ?
C58 N8 C56 C55 2.1(9) . . . . ?
C58 N8 C56 C57 -178.4(5) . . . . ?
C58 C59 C60 C61 179.0(5) . . . . ?
C58 C59 C64 O4 2.1(9) . . . . ?
C58 C59 C64 C63 -179.2(5) . . . . ?
C59 C60 C61 I4 -177.9(4) . . . . ?
C59 C60 C61 C62 -0.2(9) . . . . ?
C60 C59 C64 O4 -178.6(5) . . . . ?
C60 C59 C64 C63 0.1(8) . . . . ?
C60 C61 C62 C63 0.9(9) . . . . ?
C61 C62 C63 C64 -1.2(10) . . . . ?
C62 C63 C64 O4 179.4(6) . . . . ?
C62 C63 C64 C59 0.6(9) . . . . ?
C64 C59 C60 C61 -0.3(9) . . . . ?

_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 2.959
_oxdiff_exptl_absorpt_empirical_full_min 0.519
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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_rdt54c-300k-rt
_database_code_depnum_ccdc_archive 'CCDC 2220040'
loop_
_audit_author_name
_audit_author_address
'David J. Harding and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
_audit_creation_date             2020-04-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Fe I2 N4 O2, N O3, 2(C H4 O)'
_chemical_formula_sum            'C34 H28 Fe I2 N5 O7'
_chemical_formula_weight         928.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H28FeI2N5O7
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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      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                   12.0082(3)
_cell_length_b                   12.4839(3)
_cell_length_c                   12.9087(2)
_cell_angle_alpha                80.4846(18)
_cell_angle_beta                 69.8330(19)
_cell_angle_gamma                69.770(2)
_cell_volume                     1702.11(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13211
_cell_measurement_temperature    300.0(5)
_cell_measurement_theta_max      68.3180
_cell_measurement_theta_min      3.5130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.268
_exptl_absorpt_correction_T_max  0.352
_exptl_absorpt_correction_T_min  0.056
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             910
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 5 0 0.0669
-2 -5 0 0.0446
5 0 -1 0.0168
-5 0 1 0.0575
1 0 5 0.2194
-1 0 -5 0.2503

_exptl_crystal_size_max          0.524
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.074
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.5549 5.0727 0.1535 0.1686 0.6091 -0.0007
-1.5549 -5.0727 -0.1535 -0.1686 -0.6091 0.0007
5.4396 -0.1550 -0.5621 0.7792 -0.2140 -0.0970
-5.4396 0.1550 0.5621 -0.7792 0.2140 0.0970
0.7577 -0.1948 4.9341 -0.0810 -0.0880 0.5947
-0.7577 0.1948 -4.9341 0.0810 0.0880 -0.5947

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1375
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22886
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.557
_diffrn_reflns_theta_min         3.653
_diffrn_ambient_temperature      300.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  27.00   0.50    0.50    --  -40.91  26.00 102.00  152
  2  ω   -108.00 -33.00   0.50    0.50    --  -40.91 -26.00 -60.00  150
  3  ω     88.00 157.00   0.50    2.00    --   96.59  26.00 102.00  138
  4  ω     29.00 105.00   0.50    2.00    --   96.59 -26.00 -60.00  152
  5  ω   -109.00 -32.00   0.50    0.50    --  -40.91 -25.00-150.00  154
  6  ω    -61.00  23.00   0.50    0.50    --  -40.91  63.00  60.00  168
  7  ω    -61.00  23.00   0.50    0.50    --  -40.91  63.00-180.00  168
  8  ω    -50.00  27.00   0.50    0.50    --  -40.91  25.00-150.00  154
  9  ω    -13.00  77.00   0.50    0.50    --   40.91-104.00-120.00  180
 10  ω     25.00 104.00   0.50    0.50    --   40.91  50.00 150.00  158
 11  ω    -27.00  49.00   0.50    0.50    --   40.91 -26.00 -60.00  152
 12  ω    -24.00  67.00   0.50    0.50    --   40.91 -77.00 -90.00  182
 13  ω     33.00 109.00   0.50    0.50    --   40.91  26.00 102.00  152
 14  ω     14.00  97.00   0.50    0.50    --   40.91-138.00-180.00  166
 15  ω     29.00 105.00   0.50    0.50    --   40.91  37.00 -60.00  152
 16  ω    -22.00  57.00   0.50    0.50    --   40.91 -50.00 150.00  158
 17  ω     14.00  97.00   0.50    0.50    --   40.91-138.00  30.00  166
 18  ω     34.00 113.00   0.50    2.00    --   96.59 -50.00  30.00  158
 19  ω     32.00 109.00   0.50    2.00    --   96.59-117.00 120.00  154
 20  ω     32.00 109.00   0.50    2.00    --   96.59-117.00 -90.00  154
 21  ω     33.00 118.00   0.50    2.00    --   96.59 -68.00-150.00  170
 22  ω     83.00 157.00   0.50    2.00    --   96.59  77.00 150.00  148
 23  ω     81.00 157.00   0.50    2.00    --   96.59  50.00 120.00  152
 24  ω     27.00 105.00   0.50    2.00    --   96.59 -96.00 -60.00  156
 25  ω     83.00 157.00   0.50    2.00    --   96.59  17.00 -60.00  148
 26  ω     33.00 126.00   0.50    2.00    --   96.59-144.00-120.00  186
 27  ω     33.00 115.00   0.50    2.00    --   96.59 -59.00-180.00  164
 28  ω     33.00 115.00   0.50    2.00    --   96.59 -59.00 -60.00  164
 29  ω     31.00 124.00   0.50    2.00    --   96.59 -86.00 -30.00  186
 30  ω     31.00 106.00   0.50    2.00    --   96.59 -33.00-180.00  150
 31  ω     33.00 115.00   0.50    2.00    --   96.59 -59.00  90.00  164
 32  ω     83.00 157.00   0.50    2.00    --   96.59  77.00   0.00  148
 33  ω     33.00 126.00   0.50    2.00    --   96.59-144.00   0.00  186
 34  ω     32.00 109.00   0.50    2.00    --   96.59-117.00-180.00  154
 35  ω     31.00 124.00   0.50    2.00    --   96.59 -86.00 120.00  186
 36  ω     26.00 110.00   0.50    2.00    --   96.59 -17.00  90.00  168
 37  ω     67.00 157.00   0.50    2.00    --   96.59 144.00-120.00  180
 38  ω     33.00 126.00   0.50    2.00    --   96.59-144.00 120.00  186
 39  ω     31.00 106.00   0.50    2.00    --   96.59 -33.00-120.00  150
 40  ω     84.00 157.00   0.50    2.00    --   96.59  96.00 -60.00  146
 41  ω     83.00 157.00   0.50    2.00    --   96.59  17.00  60.00  148
 42  ω     88.00 157.00   0.50    2.00    --   96.59  25.00-150.00  138
 43  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00-180.00  166
 44  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00 -60.00  166
 45  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00  90.00  166
 46  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00-120.00  166
 47  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00 -30.00  166
 48  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00 150.00  166
 49  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00   0.00  166
 50  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00  30.00  166
;
_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      0.1390828000
_diffrn_orient_matrix_UB_12      -0.0082430000
_diffrn_orient_matrix_UB_13      -0.0380982000
_diffrn_orient_matrix_UB_21      -0.0363342000
_diffrn_orient_matrix_UB_22      0.1314216000
_diffrn_orient_matrix_UB_23      -0.0070743000
_diffrn_orient_matrix_UB_31      -0.0053578000
_diffrn_orient_matrix_UB_32      -0.0021590000
_diffrn_orient_matrix_UB_33      0.1212712000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5110
_reflns_number_total             6156
_reflns_odcompleteness_completeness 98.91
_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 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.425
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.098
_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)+(0.1228P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1902
_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
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C28(H28), C30(H30), C31(H31)
2.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
2.c Idealised tetrahedral OH refined as rotating group:
 O6(H6A), O7(H7A)
;
_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
I1 I 0.69722(5) 0.02238(4) -0.05099(3) 0.0600(2) Uani 1 1 d . . . . .
I2 I 0.68488(4) 0.94716(5) 0.40851(4) 0.05928(19) Uani 1 1 d . . . . .
Fe1 Fe 0.37146(8) 0.55676(8) 0.29205(6) 0.0348(2) Uani 1 1 d . . . . .
O1 O 0.4982(4) 0.4117(4) 0.2740(3) 0.0459(10) Uani 1 1 d . . . . .
O2 O 0.4827(4) 0.6452(5) 0.2285(3) 0.0490(11) Uani 1 1 d . . . . .
N1 N 0.2156(5) 0.7033(5) 0.2827(4) 0.0401(11) Uani 1 1 d . . . . .
N2 N 0.3378(4) 0.5328(5) 0.1489(3) 0.0373(10) Uani 1 1 d . . . . .
N3 N 0.2401(5) 0.4742(5) 0.4014(4) 0.0412(11) Uani 1 1 d . . . . .
N4 N 0.3630(4) 0.5903(4) 0.4506(3) 0.0349(10) Uani 1 1 d . . . . .
C1 C 0.1578(6) 0.7869(6) 0.3537(5) 0.0485(15) Uani 1 1 d . . . . .
H1 H 0.182276 0.779598 0.416102 0.058 Uiso 1 1 calc R U . . .
C2 C 0.0624(7) 0.8846(7) 0.3383(6) 0.0559(17) Uani 1 1 d . . . . .
H2 H 0.025694 0.941680 0.388754 0.067 Uiso 1 1 calc R U . . .
C3 C 0.0238(6) 0.8951(7) 0.2485(6) 0.0553(17) Uani 1 1 d . . . . .
H3 H -0.040436 0.959309 0.237859 0.066 Uiso 1 1 calc R U . . .
C4 C 0.0813(6) 0.8086(6) 0.1715(5) 0.0488(15) Uani 1 1 d . . . . .
C5 C 0.0487(7) 0.8110(8) 0.0748(6) 0.0617(19) Uani 1 1 d . . . . .
H5 H -0.015819 0.872234 0.059988 0.074 Uiso 1 1 calc R U . . .
C6 C 0.1102(8) 0.7256(8) 0.0046(6) 0.063(2) Uani 1 1 d . . . . .
H6 H 0.087985 0.729354 -0.058513 0.076 Uiso 1 1 calc R U . . .
C7 C 0.2077(7) 0.6303(7) 0.0248(5) 0.0525(16) Uani 1 1 d . . . . .
H7 H 0.248603 0.572283 -0.024643 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2424(5) 0.6232(6) 0.1173(4) 0.0421(13) Uani 1 1 d . . . . .
C9 C 0.1776(5) 0.7120(6) 0.1922(4) 0.0407(13) Uani 1 1 d . . . . .
C10 C 0.3996(6) 0.4438(6) 0.0891(4) 0.0431(14) Uani 1 1 d . . . . .
H10 H 0.380958 0.445590 0.024575 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4920(6) 0.3449(6) 0.1119(4) 0.0414(13) Uani 1 1 d . . . . .
C12 C 0.5426(6) 0.2541(6) 0.0399(5) 0.0491(15) Uani 1 1 d . . . . .
H12 H 0.515302 0.262773 -0.021078 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6297(6) 0.1546(6) 0.0565(5) 0.0490(14) Uiso 1 1 d . . . . .
C14 C 0.6757(7) 0.1429(6) 0.1460(5) 0.0506(15) Uani 1 1 d . . . . .
H14 H 0.737639 0.076543 0.156651 0.061 Uiso 1 1 calc R U . . .
C15 C 0.6289(6) 0.2298(6) 0.2177(5) 0.0464(14) Uani 1 1 d . . . . .
H15 H 0.658991 0.219768 0.277192 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5395(6) 0.3308(6) 0.2046(4) 0.0409(13) Uani 1 1 d . . . . .
C17 C 0.1835(6) 0.4163(6) 0.3720(5) 0.0487(14) Uani 1 1 d . . . . .
H17 H 0.194330 0.415133 0.297285 0.058 Uiso 1 1 calc R U . . .
C18 C 0.1065(7) 0.3553(7) 0.4496(6) 0.0570(17) Uani 1 1 d . . . . .
H18 H 0.068133 0.314626 0.426615 0.068 Uiso 1 1 calc R U . . .
C19 C 0.0913(7) 0.3591(7) 0.5582(6) 0.0535(16) Uani 1 1 d . . . . .
H19 H 0.041560 0.320160 0.610710 0.064 Uiso 1 1 calc R U . . .
C20 C 0.1491(6) 0.4202(6) 0.5928(5) 0.0501(15) Uani 1 1 d . . . . .
C21 C 0.1352(7) 0.4272(7) 0.7060(5) 0.0555(17) Uani 1 1 d . . . . .
H21 H 0.084835 0.391064 0.761352 0.067 Uiso 1 1 calc R U . . .
C22 C 0.1967(7) 0.4876(7) 0.7323(5) 0.0570(18) Uani 1 1 d . . . . .
H22 H 0.188598 0.491238 0.806046 0.068 Uiso 1 1 calc R U . . .
C23 C 0.2719(6) 0.5441(6) 0.6502(4) 0.0442(14) Uani 1 1 d . . . . .
H23 H 0.311554 0.585655 0.670303 0.053 Uiso 1 1 calc R U . . .
C24 C 0.2874(5) 0.5387(5) 0.5404(4) 0.0382(12) Uani 1 1 d . . . . .
C25 C 0.2247(5) 0.4777(5) 0.5117(4) 0.0385(12) Uani 1 1 d . . . . .
C26 C 0.4184(5) 0.6537(5) 0.4683(4) 0.0371(12) Uani 1 1 d . . . . .
H26 H 0.409974 0.659850 0.541669 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4919(5) 0.7161(6) 0.3865(4) 0.0391(12) Uani 1 1 d . . . . .
C28 C 0.5411(5) 0.7842(5) 0.4248(4) 0.0394(12) Uani 1 1 d . . . . .
H28 H 0.525777 0.785838 0.500281 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6106(6) 0.8475(6) 0.3528(5) 0.0456(14) Uani 1 1 d . . . . .
C30 C 0.6376(7) 0.8434(7) 0.2383(5) 0.0538(17) Uani 1 1 d . . . . .
H30 H 0.685650 0.885843 0.189088 0.065 Uiso 1 1 calc R U . . .
C31 C 0.5922(7) 0.7757(7) 0.1996(5) 0.0538(17) Uani 1 1 d . . . . .
H31 H 0.610781 0.773317 0.123661 0.065 Uiso 1 1 calc R U . . .
C32 C 0.5195(5) 0.7108(6) 0.2701(4) 0.0395(12) 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
I1 C13 2.089(7) . ?
I2 C29 2.090(6) . ?
Fe1 O1 1.908(5) . ?
Fe1 O2 1.908(5) . ?
Fe1 N1 2.140(5) . ?
Fe1 N2 2.108(4) . ?
Fe1 N3 2.157(5) . ?
Fe1 N4 2.118(4) . ?
O1 C16 1.310(7) . ?
O2 C32 1.309(8) . ?
N1 C1 1.336(8) . ?
N1 C9 1.370(7) . ?
N2 C8 1.425(8) . ?
N2 C10 1.303(8) . ?
N3 C17 1.317(8) . ?
N3 C25 1.378(7) . ?
N4 C24 1.419(7) . ?
N4 C26 1.285(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(11) . ?
C4 C5 1.424(10) . ?
C4 C9 1.416(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.349(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.414(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(8) . ?
C8 C9 1.417(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.414(9) . ?
C11 C12 1.414(9) . ?
C11 C16 1.455(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(10) . ?
C13 C14 1.411(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.426(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.357(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.399(10) . ?
C20 C21 1.425(10) . ?
C20 C25 1.408(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.403(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(8) . ?
C24 C25 1.403(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.436(8) . ?
C27 C28 1.415(8) . ?
C27 C32 1.431(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.364(9) . ?
C29 C30 1.406(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.394(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 165.17(18) . . ?
O1 Fe1 N2 88.86(18) . . ?
O1 Fe1 N3 89.1(2) . . ?
O1 Fe1 N4 99.31(17) . . ?
O2 Fe1 O1 95.8(2) . . ?
O2 Fe1 N1 90.7(2) . . ?
O2 Fe1 N2 99.72(18) . . ?
O2 Fe1 N3 165.71(17) . . ?
O2 Fe1 N4 88.72(18) . . ?
N1 Fe1 N3 87.9(2) . . ?
N2 Fe1 N1 76.86(19) . . ?
N2 Fe1 N3 93.80(18) . . ?
N2 Fe1 N4 167.66(18) . . ?
N4 Fe1 N1 94.18(18) . . ?
N4 Fe1 N3 77.21(18) . . ?
C16 O1 Fe1 134.4(4) . . ?
C32 O2 Fe1 133.2(3) . . ?
C1 N1 Fe1 125.9(4) . . ?
C1 N1 C9 118.7(5) . . ?
C9 N1 Fe1 115.3(4) . . ?
C8 N2 Fe1 115.7(4) . . ?
C10 N2 Fe1 124.3(4) . . ?
C10 N2 C8 119.9(5) . . ?
C17 N3 Fe1 126.5(4) . . ?
C17 N3 C25 119.4(5) . . ?
C25 N3 Fe1 113.9(4) . . ?
C24 N4 Fe1 115.0(4) . . ?
C26 N4 Fe1 124.6(3) . . ?
C26 N4 C24 120.4(4) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(6) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(6) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 124.7(7) . . ?
C3 C4 C9 117.8(6) . . ?
C9 C4 C5 117.5(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(7) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(6) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(7) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 N2 126.7(6) . . ?
C7 C8 C9 118.8(6) . . ?
C9 C8 N2 114.5(5) . . ?
N1 C9 C4 121.3(6) . . ?
N1 C9 C8 117.4(5) . . ?
C4 C9 C8 121.2(5) . . ?
N2 C10 H10 116.5 . . ?
N2 C10 C11 127.0(5) . . ?
C11 C10 H10 116.5 . . ?
C10 C11 C12 118.2(5) . . ?
C10 C11 C16 124.1(6) . . ?
C12 C11 C16 117.7(6) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.5(5) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 I1 120.5(5) . . ?
C12 C13 C14 119.0(6) . . ?
C14 C13 I1 120.4(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.6(5) . . ?
C16 C15 H15 118.7 . . ?
O1 C16 C11 121.2(6) . . ?
O1 C16 C15 120.6(5) . . ?
C15 C16 C11 118.2(5) . . ?
N3 C17 H17 118.5 . . ?
N3 C17 C18 123.0(6) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 121.3 . . ?
C19 C18 C17 117.4(7) . . ?
C19 C18 H18 121.3 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.3(6) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 123.3(6) . . ?
C19 C20 C25 118.2(6) . . ?
C25 C20 C21 118.5(7) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(5) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(6) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 N4 125.6(6) . . ?
C23 C24 C25 118.9(5) . . ?
C25 C24 N4 115.6(5) . . ?
N3 C25 C20 120.6(6) . . ?
N3 C25 C24 118.2(5) . . ?
C24 C25 C20 121.2(5) . . ?
N4 C26 H26 116.7 . . ?
N4 C26 C27 126.6(5) . . ?
C27 C26 H26 116.7 . . ?
C28 C27 C26 117.2(5) . . ?
C28 C27 C32 119.1(5) . . ?
C32 C27 C26 123.6(6) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(5) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 I2 121.4(4) . . ?
C28 C29 C30 120.1(6) . . ?
C30 C29 I2 118.4(5) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(6) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.4(5) . . ?
C32 C31 H31 118.8 . . ?
O2 C32 C27 122.5(5) . . ?
O2 C32 C31 119.7(5) . . ?
C31 C32 C27 117.8(6) . . ?

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
I1 C13 C14 C15 -178.8(5) . . . . ?
I2 C29 C30 C31 178.3(6) . . . . ?
Fe1 O1 C16 C11 4.4(10) . . . . ?
Fe1 O1 C16 C15 -175.4(5) . . . . ?
Fe1 O2 C32 C27 9.8(9) . . . . ?
Fe1 O2 C32 C31 -172.6(5) . . . . ?
Fe1 N1 C1 C2 175.1(5) . . . . ?
Fe1 N1 C9 C4 -175.6(4) . . . . ?
Fe1 N1 C9 C8 1.5(7) . . . . ?
Fe1 N2 C8 C7 176.5(6) . . . . ?
Fe1 N2 C8 C9 -4.7(7) . . . . ?
Fe1 N2 C10 C11 5.0(9) . . . . ?
Fe1 N3 C17 C18 174.1(5) . . . . ?
Fe1 N3 C25 C20 -175.3(4) . . . . ?
Fe1 N3 C25 C24 4.0(7) . . . . ?
Fe1 N4 C24 C23 177.1(5) . . . . ?
Fe1 N4 C24 C25 -2.9(6) . . . . ?
Fe1 N4 C26 C27 2.2(8) . . . . ?
N1 C1 C2 C3 1.4(11) . . . . ?
N2 C8 C9 N1 2.1(8) . . . . ?
N2 C8 C9 C4 179.1(5) . . . . ?
N2 C10 C11 C12 176.0(6) . . . . ?
N2 C10 C11 C16 -4.6(10) . . . . ?
N3 C17 C18 C19 0.5(11) . . . . ?
N4 C24 C25 N3 -0.8(7) . . . . ?
N4 C24 C25 C20 178.5(5) . . . . ?
N4 C26 C27 C28 177.8(6) . . . . ?
N4 C26 C27 C32 -3.5(10) . . . . ?
C1 N1 C9 C4 1.7(9) . . . . ?
C1 N1 C9 C8 178.7(6) . . . . ?
C1 C2 C3 C4 -0.9(11) . . . . ?
C2 C3 C4 C5 -179.8(7) . . . . ?
C2 C3 C4 C9 0.7(10) . . . . ?
C3 C4 C5 C6 178.7(8) . . . . ?
C3 C4 C9 N1 -1.1(9) . . . . ?
C3 C4 C9 C8 -178.1(6) . . . . ?
C4 C5 C6 C7 0.8(13) . . . . ?
C5 C4 C9 N1 179.3(6) . . . . ?
C5 C4 C9 C8 2.4(9) . . . . ?
C5 C6 C7 C8 -0.3(12) . . . . ?
C6 C7 C8 N2 179.6(6) . . . . ?
C6 C7 C8 C9 0.8(10) . . . . ?
C7 C8 C9 N1 -179.0(6) . . . . ?
C7 C8 C9 C4 -1.9(9) . . . . ?
C8 N2 C10 C11 -176.5(6) . . . . ?
C9 N1 C1 C2 -1.8(10) . . . . ?
C9 C4 C5 C6 -1.8(11) . . . . ?
C10 N2 C8 C7 -2.1(10) . . . . ?
C10 N2 C8 C9 176.7(6) . . . . ?
C10 C11 C12 C13 -178.4(7) . . . . ?
C10 C11 C16 O1 -0.2(10) . . . . ?
C10 C11 C16 C15 179.6(6) . . . . ?
C11 C12 C13 I1 178.5(5) . . . . ?
C11 C12 C13 C14 -2.9(11) . . . . ?
C12 C11 C16 O1 179.2(6) . . . . ?
C12 C11 C16 C15 -1.0(9) . . . . ?
C12 C13 C14 C15 2.5(11) . . . . ?
C13 C14 C15 C16 -1.5(11) . . . . ?
C14 C15 C16 O1 -179.4(6) . . . . ?
C14 C15 C16 C11 0.8(10) . . . . ?
C16 C11 C12 C13 2.1(10) . . . . ?
C17 N3 C25 C20 -0.1(9) . . . . ?
C17 N3 C25 C24 179.2(6) . . . . ?
C17 C18 C19 C20 -0.1(11) . . . . ?
C18 C19 C20 C21 179.5(7) . . . . ?
C18 C19 C20 C25 -0.4(10) . . . . ?
C19 C20 C21 C22 179.0(7) . . . . ?
C19 C20 C25 N3 0.5(9) . . . . ?
C19 C20 C25 C24 -178.7(6) . . . . ?
C20 C21 C22 C23 0.9(12) . . . . ?
C21 C20 C25 N3 -179.5(6) . . . . ?
C21 C20 C25 C24 1.3(9) . . . . ?
C21 C22 C23 C24 -1.1(12) . . . . ?
C22 C23 C24 N4 -178.6(6) . . . . ?
C22 C23 C24 C25 1.3(10) . . . . ?
C23 C24 C25 N3 179.3(6) . . . . ?
C23 C24 C25 C20 -1.5(9) . . . . ?
C24 N4 C26 C27 -176.5(5) . . . . ?
C25 N3 C17 C18 -0.5(10) . . . . ?
C25 C20 C21 C22 -1.0(11) . . . . ?
C26 N4 C24 C23 -4.1(9) . . . . ?
C26 N4 C24 C25 175.9(5) . . . . ?
C26 C27 C28 C29 -179.1(6) . . . . ?
C26 C27 C32 O2 -2.3(9) . . . . ?
C26 C27 C32 C31 -179.9(6) . . . . ?
C27 C28 C29 I2 -179.5(4) . . . . ?
C27 C28 C29 C30 -1.8(10) . . . . ?
C28 C27 C32 O2 176.4(6) . . . . ?
C28 C27 C32 C31 -1.3(9) . . . . ?
C28 C29 C30 C31 0.6(11) . . . . ?
C29 C30 C31 C32 0.2(12) . . . . ?
C30 C31 C32 O2 -177.6(7) . . . . ?
C30 C31 C32 C27 0.1(11) . . . . ?
C32 C27 C28 C29 2.2(9) . . . . ?

_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 6.586
_oxdiff_exptl_absorpt_empirical_full_min 0.270
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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_rdt60-300k
_database_code_depnum_ccdc_archive 'CCDC 2220046'
loop_
_audit_author_name
_audit_author_address
'David J. Harding and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.03.04 svn.rc2590c38 for OlexSys, GUI svn.r6059)
;
_chemical_formula_moiety         'C32 H20 Fe I2 N4 O2, N O3, 2(C2 H6 O)'
_chemical_formula_sum            'C36 H32 Fe I2 N5 O7'
_chemical_formula_weight         956.339
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe -1.15373 3.21308 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.2951(3)
_cell_length_b                   12.3351(3)
_cell_length_c                   13.1213(3)
_cell_angle_alpha                81.1899(19)
_cell_angle_beta                 71.562(2)
_cell_angle_gamma                71.229(2)
_cell_volume                     1784.50(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10579
_cell_measurement_temperature    300(1)
_cell_measurement_theta_max      68.3170
_cell_measurement_theta_min      3.5210
_exptl_absorpt_coefficient_mu    17.447
_exptl_absorpt_correction_T_max  0.485
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       block
_exptl_crystal_F_000             943.460
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 -5 0.0445
2 0 5 0.0093
-2 5 0 0.0625
-1 -4 -5 0.0380
-1 0 0 0.0705
1 0 0 0.0515
-2 -5 -1 0.0382
1 5 1 0.0605
2 0 -5 0.0414
0 5 -1 0.0515

_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.064
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.9966
_diffrn_reflns_Laue_measured_fraction_max 0.9966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26380
_diffrn_reflns_point_group_measured_fraction_full 0.9966
_diffrn_reflns_point_group_measured_fraction_max 0.9966
_diffrn_reflns_theta_full        67.4828
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         3.56
_diffrn_ambient_temperature      300.0(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00   5.00   0.50    2.00    --  -40.91 111.00 -46.00  172
  2  ω     30.00 108.00   0.50    8.00    --   96.59-111.00-140.00  156
  3  ω     84.00 157.00   0.50    8.00    --   96.59 111.00 -46.00  146
  4  ω     25.00 104.00   0.50    2.00    --   40.91  50.00-120.00  158
  5  ω     21.00 105.00   0.50    2.00    --   40.91  63.00  60.00  168
  6  ω     25.00 104.00   0.50    2.00    --   40.91  50.00-150.00  158
  7  ω     16.00  42.00   0.50    2.00    --   40.91  78.00  -0.61   52
  8  ω     16.00  42.00   0.50    2.00    --   40.91  80.00  69.17   52
  9  ω     16.00  42.00   0.50    2.00    --   40.91  80.00 117.19   52
 10  ω     16.00  42.00   0.50    2.00    --   40.91  78.00  54.61   52
 11  ω    -23.00  53.00   0.50    2.00    --   40.91 -37.00 -90.00  152
 12  ω    -23.00  71.00   0.50    2.00    --   40.91 -91.00   0.00  188
 13  ω     16.00  42.00   0.50    2.00    --   40.91  76.00 -61.98   52
 14  ω     32.00 109.00   0.50    2.00    --   40.91  25.00   0.00  154
 15  ω     29.00 105.00   0.50    2.00    --   40.91  37.00 150.00  152
 16  ω    -23.00  53.00   0.50    2.00    --   40.91 -37.00-150.00  152
 17  ω     -5.00  81.00   0.50    2.00    --   40.91-111.00-140.00  172
 18  ω    -22.00  57.00   0.50    2.00    --   40.91 -50.00  90.00  158
 19  ω     32.00 109.00   0.50    2.00    --   40.91  25.00  60.00  154
 20  ω    -22.00  57.00   0.50    2.00    --   40.91 -50.00  60.00  158
 21  ω     81.00 157.00   0.50    8.00    --   96.59 117.00 -30.00  152
 22  ω     33.00 115.00   0.50    8.00    --   96.59 -59.00-120.00  164
 23  ω     32.00 109.00   0.50    8.00    --   96.59-117.00-150.00  154
 24  ω     84.00 157.00   0.50    8.00    --   96.59  96.00  60.00  146
 25  ω     33.00 126.00   0.50    8.00    --   96.59-144.00-180.00  186
 26  ω     29.00 105.00   0.50    8.00    --   96.59 -25.00   0.00  152
 27  ω     26.00 110.00   0.50    8.00    --   96.59 -17.00-180.00  168
 28  ω     33.00 126.00   0.50    8.00    --   96.59-144.00  30.00  186
 29  ω     34.00 110.00   0.50    8.00    --   96.59 -42.00   0.00  152
 30  ω     27.00 105.00   0.50    8.00    --   96.59 -96.00-120.00  156
 31  ω     88.00 157.00   0.50    8.00    --   96.59  25.00  30.00  138
 32  ω     27.00 105.00   0.50    8.00    --   96.59 -96.00 -90.00  156
 33  ω     84.00 157.00   0.50    8.00    --   96.59  96.00   0.00  146
 34  ω     34.00 110.00   0.50    8.00    --   96.59 -42.00 -60.00  152
 35  ω     32.00 109.00   0.50    8.00    --   96.59-117.00-180.00  154
 36  ω     84.00 157.00   0.50    8.00    --   96.59  96.00 -90.00  146
 37  ω     29.00 105.00   0.50    8.00    --   96.59 -25.00 -90.00  152
 38  ω     81.00 157.00   0.50    8.00    --   96.59  50.00 -30.00  152
 39  ω     81.00 157.00   0.50    8.00    --   96.59  50.00  60.00  152
 40  ω     33.00 126.00   0.50    8.00    --   96.59-144.00 120.00  186
 41  ω     27.00 105.00   0.50    8.00    --   96.59 -96.00 -60.00  156
 42  ω     27.00 105.00   0.50    8.00    --   96.59 -96.00   0.00  156
 43  ω     67.00 157.00   0.50    8.00    --   96.59 144.00 -90.00  180
 44  ω     33.00 118.00   0.50    8.00    --   96.59 -68.00   0.00  170
 45  ω   -105.00 -29.00   0.50    2.00    --  -40.91 -37.00-150.00  152
 46  ω   -104.00 -25.00   0.50    2.00    --  -40.91 -50.00 -60.00  158
 47  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00 -90.00  166
 48  ω   -104.00 -22.00   0.50    2.00    --  -40.91 -59.00   9.64  164
 49  ω   -104.00 -21.00   0.50    2.00    --  -40.91 -63.00-180.00  166
 50  ω    -61.00  23.00   0.50    2.00    --  -40.91  63.00  90.00  168
 51  ω   -104.00 -25.00   0.50    2.00    --  -40.91 -50.00  90.00  158
 52  ω     16.00  42.00   0.50    2.00    --   40.91  79.00-117.43   52
 53  ω     15.00  42.00   0.50    2.00    --   40.91  81.00 -38.66   54
 54  ω     16.00  42.00   0.50    2.00    --   40.91  79.00  79.21   52
 55  ω     16.00  42.00   0.50    2.00    --   40.91  80.00  21.45   52
 56  ω     16.00  42.00   0.50    2.00    --   40.91  80.00 169.67   52
 57  ω     16.00  42.00   0.50    2.00    --   40.91  79.00-149.83   52
 58  ω     88.00 148.00   0.50    8.00    --   96.59  25.00 -90.00  120
 59  ω     83.00 157.00   0.50    8.00    --   96.59  17.00-150.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4885
_reflns_number_total             6412
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.7071
_refine_diff_density_min         -0.4371
_refine_diff_density_rms         0.1017
_refine_ls_d_res_high            0.8345
_refine_ls_d_res_low             12.4273
_refine_ls_goodness_of_fit_ref   1.0100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    61
_refine_ls_number_parameters     549
_refine_ls_number_reflns         6412
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.0087
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+0.4125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1070
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O33-C34 \\sim O33a-C34a
 with sigma of 0.02
 C34-C37 \\sim C34a-C37a
 with sigma of 0.02
 O33-C37 \\sim O33a-C37a
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 O33, C34, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: O33(0.7) H33(0.7) C34(0.7) H34a(0.7) H34b(0.7) C37(0.7) H37a(0.7)
 H37b(0.7) H37c(0.7) O33a(0.3) H33a(0.3) C34a(0.3) H34c(0.3) H34d(0.3)
 C37a(0.3) H37d(0.3) H37e(0.3) H37f(0.3)
 Fixed Uiso: O33a(0.1) H33a(0.1) C34a(0.1) H34c(0.1) H34d(0.1) C37a(0.1)
 H37d(0.1) H37e(0.1) H37f(0.1)
5.a Riding coordinates:
 O33a(H33a)
5.b Secondary CH2 refined with riding coordinates:
 C35(H35a,H35b), C34(H34a,H34b), C34a(H34c,H34d)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C28(H28), C30(H30), C31(H31)
5.d Idealised Me refined as rotating group:
 C36(H36a,H36b,H36c), C37(H37a,H37b,H37c), C37a(H37d,H37e,H37f)
5.e Idealised tetrahedral OH refined as rotating group:
 O7(H7a), O33(H33)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
I1 I -1.19574(8) -0.03481(7) 0.04605(6) 0.0815(5) Uani 1.000000 . . .
I2 I -1.18741(7) -0.94865(7) -0.40201(7) 0.0761(4) Uani 1.000000 . . .
Fe1 Fe -0.86514(14) -0.56110(12) -0.29072(11) 0.0479(5) Uani 1.000000 . . .
O1 O -0.9883(3) -0.4186(3) -0.2776(3) 0.0593(8) Uani 1.000000 . . .
O2 O -0.9686(3) -0.6541(3) -0.2278(3) 0.0640(9) Uani 1.000000 . . .
N1 N -0.7141(4) -0.7017(3) -0.2825(3) 0.0566(10) Uani 1.000000 . . .
N2 N -0.8367(3) -0.5358(3) -0.1489(3) 0.0506(9) Uani 1.000000 . . .
N3 N -0.7412(3) -0.4764(3) -0.3938(3) 0.0541(9) Uani 1.000000 . . .
N4 N -0.8653(3) -0.5914(3) -0.4425(3) 0.0476(8) Uani 1.000000 . . .
C1 C -0.6582(4) -0.7818(4) -0.3529(5) 0.0650(13) Uani 1.000000 . . .
H1 H -0.6828(4) -0.7756(4) -0.4143(5) 0.0780(16) Uiso 1.000000 R . .
C2 C -0.5626(5) -0.8763(4) -0.3374(5) 0.0761(15) Uani 1.000000 . . .
H2 H -0.5242(5) -0.9316(4) -0.3881(5) 0.0913(19) Uiso 1.000000 R . .
C3 C -0.5270(5) -0.8857(5) -0.2482(6) 0.0812(18) Uani 1.000000 . . .
H3 H -0.4640(5) -0.9482(5) -0.2375(6) 0.097(2) Uiso 1.000000 R . .
C4 C -0.5838(5) -0.8027(5) -0.1717(5) 0.0727(15) Uani 1.000000 . . .
C5 C -0.5560(6) -0.8088(6) -0.0750(6) 0.0856(18) Uani 1.000000 . . .
H5 H -0.4939(6) -0.8695(6) -0.0599(6) 0.103(2) Uiso 1.000000 R . .
C6 C -0.6196(6) -0.7264(6) -0.0030(5) 0.0842(18) Uani 1.000000 . . .
H6 H -0.6005(6) -0.7322(6) 0.0612(5) 0.101(2) Uiso 1.000000 R . .
C7 C -0.7133(5) -0.6327(5) -0.0231(5) 0.0710(14) Uani 1.000000 . . .
H7 H -0.7550(5) -0.5770(5) 0.0269(5) 0.0851(17) Uiso 1.000000 R . .
C8 C -0.7431(4) -0.6239(4) -0.1174(4) 0.0575(12) Uani 1.000000 . . .
C9 C -0.6788(4) -0.7109(4) -0.1928(4) 0.0563(11) Uani 1.000000 . . .
C10 C -0.8975(4) -0.4470(4) -0.0911(4) 0.0542(11) Uani 1.000000 . . .
H10 H -0.8790(4) -0.4462(4) -0.0278(4) 0.0650(13) Uiso 1.000000 R . .
C11 C -0.9891(4) -0.3516(4) -0.1154(4) 0.0539(11) Uani 1.000000 . . .
C12 C -1.0393(5) -0.2622(4) -0.0429(4) 0.0589(12) Uani 1.000000 . . .
H12 H -1.0122(5) -0.2691(4) 0.0171(4) 0.0707(14) Uiso 1.000000 R . .
C13 C -1.1267(5) -0.1662(4) -0.0600(4) 0.0624(12) Uani 1.000000 . . .
C14 C -1.1677(5) -0.1564(4) -0.1490(4) 0.0650(13) Uani 1.000000 . . .
H14 H -1.2275(5) -0.0910(4) -0.1604(4) 0.0781(16) Uiso 1.000000 R . .
C15 C -1.1217(5) -0.2411(4) -0.2201(4) 0.0604(12) Uani 1.000000 . . .
H15 H -1.1515(5) -0.2328(4) -0.2787(4) 0.0725(14) Uiso 1.000000 R . .
C16 C -1.0307(4) -0.3398(4) -0.2066(4) 0.0519(10) Uani 1.000000 . . .
C17 C -0.6821(5) -0.4219(4) -0.3632(5) 0.0647(13) Uani 1.000000 . . .
H17 H -0.6885(5) -0.4237(4) -0.2905(5) 0.0776(16) Uiso 1.000000 R . .
C18 C -0.6084(5) -0.3599(4) -0.4387(6) 0.0757(16) Uani 1.000000 . . .
H18 H -0.5672(5) -0.3218(4) -0.4156(6) 0.0908(19) Uiso 1.000000 R . .
C19 C -0.5995(5) -0.3575(4) -0.5433(5) 0.0722(15) Uani 1.000000 . . .
H19 H -0.5519(5) -0.3169(4) -0.5930(5) 0.0866(18) Uiso 1.000000 R . .
C20 C -0.6608(4) -0.4152(4) -0.5794(4) 0.0622(13) Uani 1.000000 . . .
C21 C -0.6565(5) -0.4176(5) -0.6865(5) 0.0774(16) Uani 1.000000 . . .
H21 H -0.6096(5) -0.3793(5) -0.7400(5) 0.0929(19) Uiso 1.000000 R . .
C22 C -0.7194(5) -0.4748(5) -0.7139(4) 0.0777(15) Uani 1.000000 . . .
H22 H -0.7160(5) -0.4741(5) -0.7858(4) 0.0933(19) Uiso 1.000000 R . .
C23 C -0.7893(5) -0.5348(4) -0.6361(4) 0.0651(13) Uani 1.000000 . . .
H23 H -0.8313(5) -0.5741(4) -0.6567(4) 0.0781(15) Uiso 1.000000 R . .
C24 C -0.7962(4) -0.5359(3) -0.5299(4) 0.0493(10) Uani 1.000000 . . .
C25 C -0.7315(4) -0.4750(3) -0.5004(4) 0.0522(11) Uani 1.000000 . . .
C26 C -0.9211(4) -0.6562(4) -0.4601(3) 0.0497(10) Uani 1.000000 . . .
H26 H -0.9151(4) -0.6625(4) -0.5315(3) 0.0596(12) Uiso 1.000000 R . .
C27 C -0.9906(4) -0.7188(4) -0.3811(3) 0.0501(10) Uani 1.000000 . . .
C28 C -1.0428(4) -0.7852(4) -0.4178(4) 0.0552(11) Uani 1.000000 . . .
H28 H -1.0304(4) -0.7867(4) -0.4914(4) 0.0662(13) Uiso 1.000000 R . .
C29 C -1.1116(4) -0.8480(4) -0.3473(4) 0.0570(11) Uani 1.000000 . . .
C30 C -1.1294(5) -0.8463(4) -0.2381(4) 0.0648(13) Uani 1.000000 . . .
H30 H -1.1760(5) -0.8888(4) -0.1901(4) 0.0778(15) Uiso 1.000000 R . .
C31 C -1.0798(5) -0.7833(4) -0.1999(4) 0.0646(13) Uani 1.000000 . . .
H31 H -1.0924(5) -0.7844(4) -0.1260(4) 0.0775(15) Uiso 1.000000 R . .
C32 C -1.0106(4) -0.7171(4) -0.2685(4) 0.0539(11) Uani 1.000000 . . .
O3 O -0.7109(4) -0.8312(4) -0.5856(4) 0.1004(14) Uani 1.000000 . . .
O4 O -0.5903(5) -0.8280(5) -0.7432(4) 0.1212(18) Uani 1.000000 . . .
O5 O -0.5357(4) -0.8228(5) -0.6072(4) 0.1156(17) Uani 1.000000 . . .
N5 N -0.6136(5) -0.8259(4) -0.6466(4) 0.0704(12) Uani 1.000000 . . .
O7 O -0.6905(4) -0.1321(4) -0.2396(4) 0.0936(12) Uani 1.000000 . . .
H7a H -0.711(5) -0.189(4) -0.212(5) 0.1404(18) Uiso 1.000000 GR . .
C35 C -0.7592(6) -0.0734(6) -0.3108(5) 0.0913(19) Uani 1.000000 . . .
H35a H -0.7766(6) 0.0087(6) -0.3079(5) 0.110(2) Uiso 1.000000 R . .
H35b H -0.7140(6) -0.0941(6) -0.3840(5) 0.110(2) Uiso 1.000000 R . .
C36 C -0.8724(6) -0.1042(7) -0.2802(6) 0.108(2) Uani 1.000000 . . .
H36a H -0.924(2) -0.055(3) -0.321(3) 0.162(3) Uiso 1.000000 GR . .
H36b H -0.8555(8) -0.1827(16) -0.295(4) 0.162(3) Uiso 1.000000 GR . .
H36c H -0.911(3) -0.095(5) -0.2048(12) 0.162(3) Uiso 1.000000 GR . .
O33 O -0.7542(6) -0.2951(6) -0.0773(7) 0.111(2) Uani 0.700000 D U 1
H33 H -0.784(8) -0.348(4) -0.067(11) 0.166(3) Uiso 0.700000 GR . 1
C34 C -0.6533(11) -0.3301(12) -0.0381(12) 0.118(4) Uani 0.700000 D U 1
H34a H -0.6361(11) -0.2626(12) -0.0255(12) 0.141(5) Uiso 0.700000 R . 1
H34b H -0.6715(11) -0.3731(12) 0.0303(12) 0.141(5) Uiso 0.700000 R . 1
C37 C -0.5483(9) -0.4000(11) -0.1112(12) 0.120(4) Uani 0.700000 D U 1
H37a H -0.531(5) -0.358(3) -0.179(3) 0.180(6) Uiso 0.700000 GR . 1
H37b H -0.482(2) -0.419(7) -0.082(4) 0.180(6) Uiso 0.700000 GR . 1
H37c H -0.563(3) -0.469(4) -0.121(6) 0.180(6) Uiso 0.700000 GR . 1
O33a O -0.6893(15) -0.3414(14) -0.1493(13) 0.100000 Uiso 0.300000 D . 2
H33a H -0.7237(15) -0.3905(14) -0.1407(13) 0.100000 Uiso 0.300000 R . 2
C34a C -0.601(3) -0.379(3) -0.104(2) 0.100000 Uiso 0.300000 D . 2
H34c H -0.581(3) -0.462(3) -0.095(2) 0.100000 Uiso 0.300000 R . 2
H34d H -0.531(3) -0.360(3) -0.152(2) 0.100000 Uiso 0.300000 R . 2
C37a C -0.633(3) -0.331(2) -0.0003(19) 0.100000 Uiso 0.300000 D . 2
H37d H -0.644(11) -0.250(3) -0.011(2) 0.100000 Uiso 0.300000 GR . 2
H37e H -0.706(7) -0.345(10) 0.045(4) 0.100000 Uiso 0.300000 GR . 2
H37f H -0.570(6) -0.367(8) 0.033(5) 0.100000 Uiso 0.300000 GR . 2

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
I1 0.0000011(2) 0.00000061(12) -0.00000122(11) 0.00000028(9) -0.00000006(6)
0.00000034(8) -0.00000060(12) -0.00000060(7) -0.00000021(7) -0.00000083(11)
I2 -0.00000031(19) 0.00000069(11) 0.00000015(10) -0.00000095(9) -0.00000044(7)
-0.00000025(9) 0.00000224(14) 0.00000046(8) 0.00000142(8) -0.00000029(14)
Fe1 0.0000001(3) -0.00000019(17) -0.00000014(16) 0.00000003(14) 0.00000018(10)
0.00000012(13) 0.0000000(2) 0.00000001(11) -0.00000016(10) 0.00000002(17)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
I1 0.00000022(3) -0.000000091(13) 0.000000006(10) 0.000000058(8)
-0.000000017(5) 0.000000017(6) -0.000000003(8) 0.000000016(4) -0.000000015(4)
0.000000009(6) -0.000000031(12) -0.000000026(6) 0.000000030(4) -0.000000027(5)
0.000000022(10)
I2 0.00000010(2) -0.000000068(11) -0.000000001(10) 0.000000043(8)
-0.000000002(5) 0.000000035(7) 0.000000009(8) 0.000000003(4) -0.000000029(4)
-0.000000047(8) -0.000000052(13) -0.000000006(6) 0.000000046(5) -0.000000013(6)
0.000000125(14)
Fe1 -0.00000000(3) -0.000000015(16) 0.000000031(14) 0.000000002(11)
-0.000000012(8) -0.000000006(10) 0.000000033(11) 0.000000010(6) -0.000000004(6)
-0.000000018(10) -0.000000107(17) 0.000000002(8) 0.000000009(6) 0.000000002(7)
-0.000000020(15)


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
I1 C13 2.084(5) . ?
I2 C29 2.089(5) . ?
Fe1 O1 1.904(3) . y
Fe1 O2 1.898(4) . y
Fe1 N1 2.113(4) . y
Fe1 N2 2.083(4) . y
Fe1 N3 2.128(4) . y
Fe1 N4 2.083(4) . y
O1 C16 1.316(5) . ?
O2 C32 1.310(5) . ?
N1 C1 1.320(6) . ?
N1 C9 1.356(6) . ?
N2 C8 1.426(6) . ?
N2 C10 1.305(6) . ?
N3 C17 1.313(6) . ?
N3 C25 1.363(6) . ?
N4 C24 1.423(5) . ?
N4 C26 1.293(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.407(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.351(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(9) . ?
C4 C5 1.400(9) . ?
C4 C9 1.408(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.406(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(7) . ?
C8 C9 1.428(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.419(7) . ?
C11 C12 1.419(6) . ?
C11 C16 1.415(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.364(7) . ?
C13 C14 1.385(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.425(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.339(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.404(8) . ?
C20 C21 1.395(8) . ?
C20 C25 1.408(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.353(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.397(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(6) . ?
C24 C25 1.419(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.421(6) . ?
C27 C28 1.403(6) . ?
C27 C32 1.421(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(6) . ?
C29 C30 1.382(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.358(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.393(6) . ?
O3 N5 1.226(6) . ?
O4 N5 1.210(6) . ?
O5 N5 1.237(6) . ?
O7 H7a 0.8200 . ?
O7 C35 1.418(7) . ?
C35 H35a 0.9700 . ?
C35 H35b 0.9700 . ?
C35 C36 1.477(9) . ?
C36 H36a 0.9600 . ?
C36 H36b 0.9600 . ?
C36 H36c 0.9600 . ?
O33 H33 0.8200 . ?
O33 C34 1.407(12) . ?
C34 H34a 0.9700 . ?
C34 H34b 0.9700 . ?
C34 C37 1.443(17) . ?
C37 H37a 0.9600 . ?
C37 H37b 0.9600 . ?
C37 H37c 0.9600 . ?
O33a H33a 0.8201 . ?
O33a C34a 1.32(2) . ?
C34a H34c 0.9700 . ?
C34a H34d 0.9700 . ?
C34a C37a 1.46(3) . ?
C37a H37d 0.9600 . ?
C37a H37e 0.9600 . ?
C37a H37f 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
O2 Fe1 O1 96.04(16) . . y
N1 Fe1 O1 166.55(16) . . y
N1 Fe1 O2 90.82(16) . . y
N2 Fe1 O1 89.71(14) . . y
N2 Fe1 O2 96.79(15) . . y
N2 Fe1 N1 77.97(15) . . y
N3 Fe1 O1 89.40(15) . . y
N3 Fe1 O2 166.78(16) . . y
N3 Fe1 N1 86.41(15) . . y
N3 Fe1 N2 95.28(16) . . y
N4 Fe1 O1 95.88(14) . . y
N4 Fe1 O2 89.36(15) . . y
N4 Fe1 N1 95.75(15) . . y
N4 Fe1 N2 171.23(16) . . y
N4 Fe1 N3 78.08(15) . . y
C16 O1 Fe1 132.5(3) . . ?
C32 O2 Fe1 132.8(3) . . ?
C1 N1 Fe1 125.6(4) . . ?
C9 N1 Fe1 115.0(3) . . ?
C9 N1 C1 119.2(4) . . ?
C8 N2 Fe1 115.1(3) . . ?
C10 N2 Fe1 124.3(3) . . ?
C10 N2 C8 120.6(4) . . ?
C17 N3 Fe1 126.2(4) . . ?
C25 N3 Fe1 114.2(3) . . ?
C25 N3 C17 119.5(4) . . ?
C24 N4 Fe1 114.8(3) . . ?
C26 N4 Fe1 124.7(3) . . ?
C26 N4 C24 120.5(4) . . ?
H1 C1 N1 119.2(3) . . ?
C2 C1 N1 121.7(5) . . ?
C2 C1 H1 119.2(4) . . ?
H2 C2 C1 120.4(4) . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 H2 120.4(3) . . ?
H3 C3 C2 119.6(3) . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6(3) . . ?
C5 C4 C3 124.3(5) . . ?
C9 C4 C3 116.5(5) . . ?
C9 C4 C5 119.1(6) . . ?
H5 C5 C4 119.9(4) . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.9(3) . . ?
H6 C6 C5 119.1(3) . . ?
C7 C6 C5 121.7(5) . . ?
C7 C6 H6 119.1(4) . . ?
H7 C7 C6 120.2(4) . . ?
C8 C7 C6 119.6(6) . . ?
C8 C7 H7 120.2(3) . . ?
C7 C8 N2 126.5(5) . . ?
C9 C8 N2 114.1(4) . . ?
C9 C8 C7 119.3(5) . . ?
C4 C9 N1 122.5(5) . . ?
C8 C9 N1 117.6(4) . . ?
C8 C9 C4 120.0(5) . . ?
H10 C10 N2 116.8(2) . . ?
C11 C10 N2 126.3(4) . . ?
C11 C10 H10 116.8(3) . . ?
C12 C11 C10 116.5(4) . . ?
C16 C11 C10 124.6(4) . . ?
C16 C11 C12 118.9(4) . . ?
H12 C12 C11 119.5(3) . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.5(3) . . ?
C12 C13 I1 119.9(4) . . ?
C14 C13 I1 120.5(4) . . ?
C14 C13 C12 119.5(5) . . ?
H14 C14 C13 119.4(3) . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 H14 119.4(3) . . ?
H15 C15 C14 119.4(3) . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4(3) . . ?
C11 C16 O1 122.5(4) . . ?
C15 C16 O1 119.1(4) . . ?
C15 C16 C11 118.3(4) . . ?
H17 C17 N3 119.2(3) . . ?
C18 C17 N3 121.7(5) . . ?
C18 C17 H17 119.2(4) . . ?
H18 C18 C17 120.5(4) . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18 120.5(3) . . ?
H19 C19 C18 119.5(3) . . ?
C20 C19 C18 121.1(5) . . ?
C20 C19 H19 119.5(3) . . ?
C21 C20 C19 125.0(5) . . ?
C25 C20 C19 116.8(5) . . ?
C25 C20 C21 118.2(5) . . ?
H21 C21 C20 119.5(3) . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5(3) . . ?
H22 C22 C21 119.4(3) . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22 119.4(3) . . ?
H23 C23 C22 119.9(3) . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.9(3) . . ?
C23 C24 N4 126.1(4) . . ?
C25 C24 N4 115.0(4) . . ?
C25 C24 C23 118.9(4) . . ?
C20 C25 N3 121.9(5) . . ?
C24 C25 N3 117.6(4) . . ?
C24 C25 C20 120.4(4) . . ?
H26 C26 N4 116.7(2) . . ?
C27 C26 N4 126.5(4) . . ?
C27 C26 H26 116.7(3) . . ?
C28 C27 C26 117.3(4) . . ?
C32 C27 C26 124.0(4) . . ?
C32 C27 C28 118.8(4) . . ?
H28 C28 C27 119.4(3) . . ?
C29 C28 C27 121.2(4) . . ?
C29 C28 H28 119.4(3) . . ?
C28 C29 I2 121.2(4) . . ?
C30 C29 I2 119.4(4) . . ?
C30 C29 C28 119.4(5) . . ?
H30 C30 C29 119.5(3) . . ?
C31 C30 C29 121.0(5) . . ?
C31 C30 H30 119.5(3) . . ?
H31 C31 C30 119.2(3) . . ?
C32 C31 C30 121.6(5) . . ?
C32 C31 H31 119.2(3) . . ?
C27 C32 O2 122.4(4) . . ?
C31 C32 O2 119.4(4) . . ?
C31 C32 C27 118.1(4) . . ?
O4 N5 O3 122.3(6) . . ?
O5 N5 O3 118.4(5) . . ?
O5 N5 O4 119.3(6) . . ?
C35 O7 H7a 109.5 . . ?
H35a C35 O7 109.7(3) . . ?
H35b C35 O7 109.7(3) . . ?
H35b C35 H35a 108.2 . . ?
C36 C35 O7 109.7(6) . . ?
C36 C35 H35a 109.7(4) . . ?
C36 C35 H35b 109.7(4) . . ?
H36a C36 C35 109.5 . . ?
H36b C36 C35 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 C35 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
C34 O33 H33 109.5 . . ?
H34a C34 O33 109.0(7) . . ?
H34b C34 O33 109.0(7) . . ?
H34b C34 H34a 107.8 . . ?
C37 C34 O33 112.8(12) . . ?
C37 C34 H34a 109.0(8) . . ?
C37 C34 H34b 109.0(8) . . ?
H37a C37 C34 109.5 . . ?
H37b C37 C34 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C34 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
C34a O33a H33a 109.4 . . ?
H34c C34a O33a 109.2(16) . . ?
H34d C34a O33a 109.2(15) . . ?
H34d C34a H34c 107.9 . . ?
C37a C34a O33a 112(3) . . ?
C37a C34a H34c 109.2(17) . . ?
C37a C34a H34d 109.2(17) . . ?
H37d C37a C34a 109.5 . . ?
H37e C37a C34a 109.5 . . ?
H37e C37a H37d 109.5 . . ?
H37f C37a C34a 109.5 . . ?
H37f C37a H37d 109.5 . . ?
H37f C37a H37e 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7a O33 0.8200 2.06(3) 2.799(9) 150(6) .
O7 H7a O33a 0.8200 1.90(3) 2.668(17) 156(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
I1 C13 C12 C11 -178.6(4) . . . . ?
I1 C13 C14 C15 178.9(4) . . . . ?
I2 C29 C28 C27 -179.2(3) . . . . ?
I2 C29 C30 C31 178.9(4) . . . . ?
Fe1 O1 C16 C11 -2.4(5) . . . . ?
Fe1 O1 C16 C15 178.6(4) . . . . ?
Fe1 O2 C32 C27 -6.1(4) . . . . ?
Fe1 O2 C32 C31 175.5(4) . . . . ?
Fe1 N1 C1 C2 -176.1(4) . . . . ?
Fe1 N1 C9 C4 176.6(3) . . . . ?
Fe1 N1 C9 C8 -2.4(3) . . . . ?
Fe1 N2 C8 C7 -174.1(4) . . . . ?
Fe1 N2 C8 C9 4.3(3) . . . . ?
Fe1 N2 C10 C11 -2.3(4) . . . . ?
Fe1 N3 C17 C18 -174.8(4) . . . . ?
Fe1 N3 C25 C20 175.0(3) . . . . ?
Fe1 N3 C25 C24 -4.6(3) . . . . ?
Fe1 N4 C24 C23 -174.6(3) . . . . ?
Fe1 N4 C24 C25 4.1(3) . . . . ?
Fe1 N4 C26 C27 -0.6(4) . . . . ?
O1 C16 C11 C10 0.9(6) . . . . ?
O1 C16 C11 C12 179.7(5) . . . . ?
O1 C16 C15 C14 -179.4(5) . . . . ?
O2 C32 C27 C26 2.1(6) . . . . ?
O2 C32 C27 C28 -177.5(4) . . . . ?
O2 C32 C31 C30 177.2(5) . . . . ?
N1 C1 C2 C3 0.2(6) . . . . ?
N1 C9 C4 C3 -0.3(5) . . . . ?
N1 C9 C4 C5 -177.2(5) . . . . ?
N1 C9 C8 N2 -1.2(5) . . . . ?
N1 C9 C8 C7 177.3(4) . . . . ?
N2 C8 C7 C6 178.9(5) . . . . ?
N2 C8 C9 C4 179.8(4) . . . . ?
N2 C10 C11 C12 -177.2(5) . . . . ?
N2 C10 C11 C16 1.6(6) . . . . ?
N3 C17 C18 C19 0.0(6) . . . . ?
N3 C25 C20 C19 0.6(5) . . . . ?
N3 C25 C20 C21 -179.6(5) . . . . ?
N3 C25 C24 N4 0.4(4) . . . . ?
N3 C25 C24 C23 179.2(4) . . . . ?
N4 C24 C23 C22 178.8(5) . . . . ?
N4 C24 C25 C20 -179.2(4) . . . . ?
N4 C26 C27 C28 -179.3(5) . . . . ?
N4 C26 C27 C32 1.1(6) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 177.0(6) . . . . ?
C2 C3 C4 C9 0.3(6) . . . . ?
C3 C4 C5 C6 -177.1(6) . . . . ?
C3 C4 C9 C8 178.6(5) . . . . ?
C4 C5 C6 C7 -0.7(7) . . . . ?
C4 C9 C8 C7 -1.7(5) . . . . ?
C5 C6 C7 C8 0.6(7) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C10 C11 C12 C13 179.2(4) . . . . ?
C10 C11 C16 C15 179.9(5) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C11 C16 C15 C14 1.6(6) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C18 C19 C20 C21 -179.8(5) . . . . ?
C18 C19 C20 C25 0.0(6) . . . . ?
C19 C20 C21 C22 -179.5(6) . . . . ?
C19 C20 C25 C24 -179.8(4) . . . . ?
C20 C21 C22 C23 -1.0(7) . . . . ?
C20 C25 C24 C23 -0.4(5) . . . . ?
C21 C22 C23 C24 0.6(7) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C26 C27 C28 C29 -179.8(4) . . . . ?
C26 C27 C32 C31 -179.5(5) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C27 C32 C31 C30 -1.3(5) . . . . ?
C28 C29 C30 C31 0.0(6) . . . . ?
C29 C30 C31 C32 0.8(6) . . . . ?


_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
;
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
O33 C34 1 1
O33 C37 1 3
C34 C37 1 2
O33a C34a 1 1
O33a C37a 1 3
C34a C37a 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3618 0.0453 0.0453
2 0.0200 1.4518 0.0087 0.0087
3 0.0400 2.3387 0.0349 0.0349

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
O33 C34 0.001000 -0.000238 -0.001610 0.000316
O33 C37 0.001000 -0.000827 0.003669 -0.001300
C34 C37 0.001000 0.000045 0.000625 -0.000982
_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_rdt54c-240k
_database_code_depnum_ccdc_archive 'CCDC 2220041'
loop_
_audit_author_name
_audit_author_address
'David J. Harding and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
_audit_creation_date             2020-04-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Fe I2 N4 O2, N O3, 2(C H4 O)'
_chemical_formula_sum            'C34 H28 Fe I2 N5 O7'
_chemical_formula_weight         928.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H28FeI2N5O7
_chemical_oxdiff_usercomment     'Cooled from RT to 240 K'
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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      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                   11.9290(5)
_cell_length_b                   12.4586(4)
_cell_length_c                   12.8272(5)
_cell_angle_alpha                80.346(3)
_cell_angle_beta                 69.770(3)
_cell_angle_gamma                69.483(3)
_cell_volume                     1672.94(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13440
_cell_measurement_temperature    240.0(5)
_cell_measurement_theta_max      68.1460
_cell_measurement_theta_min      3.6570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.586
_exptl_absorpt_correction_T_max  0.295
_exptl_absorpt_correction_T_min  0.020
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.76a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             910
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 5 0 0.1025
1 0 0 0.0537
-3 -5 0 0.0710
-1 0 0 0.0426
-2 -5 4 0.1887
0 2 -5 0.3380
-1 0 -5 0.3631
-4 -5 0 0.0691
2 1 5 0.3640

_exptl_crystal_size_max          0.751
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.096
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.0187 5.0093 -0.0035 0.3837 -0.6072 0.1365
1.0035 -0.0039 -0.0030 0.1456 0.0044 0.0077
-3.0152 -5.0132 0.0005 -0.2381 0.6116 -0.1288
-1.0035 0.0039 0.0030 -0.1456 -0.0044 -0.0077
-1.9959 -5.0120 4.0153 -0.2251 0.6024 -0.6178
-0.0179 2.0035 -5.0189 0.0862 -0.2330 0.6631
-1.0233 -0.0026 -5.0193 0.0201 0.0126 0.6131
-4.0187 -5.0093 0.0035 -0.3837 0.6072 -0.1365
2.0277 1.0036 5.0180 0.0858 -0.1331 -0.5843

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.445
_diffrn_reflns_theta_min         3.678
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      240.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_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    -51.00  29.00   0.50    0.50    --  -40.91  21.00 -91.00  160
  2  ω   -110.00 -30.00   0.50    0.50    --  -40.91 -21.00 102.00  160
  3  ω     27.00 107.00   0.50    2.00    --   96.59 -21.00 102.00  160
  4  ω     86.00 157.00   0.50    2.00    --   96.59  21.00 -91.00  142
  5  ω    -66.00  24.00   0.50    0.50    --  -40.91  77.00 -90.00  180
  6  ω    -66.00  24.00   0.50    0.50    --  -40.91  77.00-180.00  180
  7  ω   -114.00 -19.00   0.50    0.50    --  -40.91 -12.00-180.00  190
  8  ω    -24.00  67.00   0.50    0.50    --   40.91 -77.00  30.00  182
  9  ω     31.00 111.00   0.50    0.50    --   40.91  21.00 -91.00  160
 10  ω     14.00  97.00   0.50    0.50    --   40.91-138.00  30.00  166
 11  ω     16.00  42.00   0.50    0.50    --   40.91  79.00 122.09   52
 12  ω     16.00  42.00   0.50    0.50    --   40.91  80.00 -12.89   52
 13  ω    -23.00  71.00   0.50    0.50    --   40.91 -91.00  90.00  188
 14  ω     32.00 109.00   0.50    0.50    --   40.91  25.00 -30.00  154
 15  ω     15.00  42.00   0.50    0.50    --   40.91  81.00-107.88   54
 16  ω     16.00  42.00   0.50    0.50    --   40.91  78.00  93.90   52
 17  ω     15.00  42.00   0.50    0.50    --   40.91  77.00 -65.01   54
 18  ω     16.00  42.00   0.50    0.50    --   40.91  78.00-155.44   52
 19  ω    -29.00  51.00   0.50    0.50    --   40.91 -21.00 102.00  160
 20  ω    -27.00  50.00   0.50    0.50    --   40.91 -25.00-120.00  154
 21  ω     16.00  42.00   0.50    0.50    --   40.91  78.00  37.60   52
 22  ω     81.00 157.00   0.50    2.00    --   96.59 117.00  30.00  152
 23  ω     32.00 109.00   0.50    2.00    --   96.59-117.00 -90.00  154
 24  ω     84.00 157.00   0.50    2.00    --   96.59  42.00  60.00  146
 25  ω     32.00 122.00   0.50    2.00    --   96.59 -77.00 120.00  180
 26  ω     32.00 109.00   0.50    2.00    --   96.59-117.00  60.00  154
 27  ω     34.00 113.00   0.50    2.00    --   96.59 -50.00 120.00  158
 28  ω     27.00 105.00   0.50    2.00    --   96.59 -96.00 -30.00  156
 29  ω     33.00 126.00   0.50    2.00    --   96.59-144.00  30.00  186
 30  ω     32.00 122.00   0.50    2.00    --   96.59 -77.00   0.00  180
 31  ω     33.00 115.00   0.50    2.00    --   96.59 -59.00-120.00  164
 32  ω     88.00 157.00   0.50    2.00    --   96.59  25.00-150.00  138
 33  ω     32.00 109.00   0.50    2.00    --   96.59-117.00-180.00  154
 34  ω     84.00 157.00   0.50    2.00    --   96.59  42.00 -60.00  146
 35  ω     34.00 110.00   0.50    2.00    --   96.59 -42.00  30.00  152
 36  ω     33.00 118.00   0.50    2.00    --   96.59 -68.00 -90.00  170
 37  ω     27.00 105.00   0.50    2.00    --   96.59 -96.00 -90.00  156
 38  ω     75.00 157.00   0.50    2.00    --   96.59  68.00  90.00  164
 39  ω     34.00 110.00   0.50    2.00    --   96.59 -42.00   0.00  152
 40  ω     31.00 124.00   0.50    2.00    --   96.59 -86.00  30.00  186
 41  ω     84.00 157.00   0.50    2.00    --   96.59  42.00 150.00  146
 42  ω     32.00 109.00   0.50    2.00    --   96.59-117.00 150.00  154
 43  ω     84.00 157.00   0.50    2.00    --   96.59  96.00 -30.00  146
 44  ω     29.00 105.00   0.50    2.00    --   96.59 -25.00 -90.00  152
 45  ω     32.00 109.00   0.50    2.00    --   96.59-117.00  90.00  154
 46  ω   -104.00 -25.00   0.50    0.50    --  -40.91 -50.00  30.00  158
 47  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00-150.00  166
 48  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00 -90.00  166
 49  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00   0.00  166
 50  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00  90.00  166
 51  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00 150.00  166
 52  ω   -104.00 -25.00   0.50    0.50    --  -40.91 -50.00  60.00  158
 53  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00 -60.00  166
 54  ω     16.00  42.00   0.50    0.50    --   40.91  79.00   8.35   52
 55  ω     16.00  42.00   0.50    0.50    --   40.91  80.00 -42.42   52
 56  ω     15.00  42.00   0.50    0.50    --   40.91  82.00 145.54   54
 57  ω     15.00  42.00   0.50    0.50    --   40.91  81.00-139.66   54
 58  ω     16.00  42.00   0.50    0.50    --   40.91  80.00 -89.63   52
 59  ω     25.00 104.00   0.50    0.50    --   40.91  50.00  30.00  158
 60  ω     15.00  42.00   0.50    0.50    --   40.91  82.00 168.46   54
 61  ω     78.00 153.00   0.50    2.00    --   96.59  59.00 -30.00  150
;
_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      0.1448375000
_diffrn_orient_matrix_UB_12      -0.0396151000
_diffrn_orient_matrix_UB_13      -0.0335030000
_diffrn_orient_matrix_UB_21      0.0038969000
_diffrn_orient_matrix_UB_22      -0.1243397000
_diffrn_orient_matrix_UB_23      -0.0032326000
_diffrn_orient_matrix_UB_31      0.0074031000
_diffrn_orient_matrix_UB_32      0.0212332000
_diffrn_orient_matrix_UB_33      -0.1236791000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5319
_reflns_number_total             6100
_reflns_odcompleteness_completeness 99.87
_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 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.895
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6100
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.105
_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)+(0.1452P)²+1.0312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2108
_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
2. Restrained distances
 O6-C33
 1.4 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C28(H28), C30(H30), C31(H31)
3.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
3.c Idealised tetrahedral OH refined as rotating group:
 O6(H6A), O7(H7A)
;
_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
I1 I 0.68571(5) 0.94832(4) 0.40918(4) 0.0611(2) Uani 1 1 d . . . . .
I2 I 0.69772(5) 0.02070(4) -0.05282(4) 0.0597(2) Uani 1 1 d . . . . .
Fe1 Fe 0.37178(9) 0.55697(8) 0.29214(7) 0.0384(3) Uani 1 1 d . . . . .
O1 O 0.4844(5) 0.6445(4) 0.2284(4) 0.0480(11) Uani 1 1 d . . . . .
O2 O 0.5001(5) 0.4106(4) 0.2735(4) 0.0488(10) Uani 1 1 d . . . . .
N1 N 0.2397(5) 0.4737(4) 0.4022(4) 0.0416(11) Uani 1 1 d . . . . .
N2 N 0.3618(5) 0.5906(4) 0.4514(4) 0.0383(10) Uani 1 1 d . . . . .
N3 N 0.2162(5) 0.7053(4) 0.2823(4) 0.0414(11) Uani 1 1 d . . . . .
N4 N 0.3370(5) 0.5333(4) 0.1482(4) 0.0414(11) Uani 1 1 d . . . . .
C1 C 0.1817(7) 0.4154(6) 0.3722(6) 0.0505(15) Uani 1 1 d . . . . .
H1 H 0.191470 0.415094 0.296276 0.061 Uiso 1 1 calc R U . . .
C2 C 0.1074(7) 0.3550(6) 0.4490(7) 0.0572(18) Uani 1 1 d . . . . .
H2 H 0.070153 0.312825 0.424851 0.069 Uiso 1 1 calc R U . . .
C3 C 0.0893(7) 0.3577(6) 0.5595(6) 0.0531(16) Uani 1 1 d . . . . .
H3 H 0.038590 0.317869 0.612248 0.064 Uiso 1 1 calc R U . . .
C4 C 0.1465(7) 0.4200(6) 0.5942(6) 0.0493(15) Uani 1 1 d . . . . .
C5 C 0.1323(8) 0.4277(7) 0.7089(7) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.080984 0.391315 0.765444 0.073 Uiso 1 1 calc R U . . .
C6 C 0.1930(8) 0.4872(7) 0.7348(6) 0.0580(18) Uani 1 1 d . . . . .
H6 H 0.184001 0.491052 0.810015 0.070 Uiso 1 1 calc R U . . .
C7 C 0.2703(7) 0.5445(6) 0.6520(6) 0.0502(15) Uani 1 1 d . . . . .
H7 H 0.310329 0.586437 0.672936 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2869(6) 0.5388(5) 0.5414(5) 0.0396(12) Uani 1 1 d . . . . .
C9 C 0.2231(6) 0.4775(5) 0.5125(5) 0.0406(13) Uani 1 1 d . . . . .
C10 C 0.4186(6) 0.6545(6) 0.4692(5) 0.0429(13) Uani 1 1 d . . . . .
H10 H 0.409687 0.661240 0.543732 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4936(6) 0.7156(6) 0.3863(6) 0.0433(13) Uani 1 1 d . . . . .
C12 C 0.5425(7) 0.7840(6) 0.4250(5) 0.0460(14) Uani 1 1 d . . . . .
H12 H 0.526466 0.785833 0.501888 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6126(7) 0.8473(6) 0.3527(6) 0.0482(15) Uani 1 1 d . . . . .
C14 C 0.6390(8) 0.8428(7) 0.2382(6) 0.0560(18) Uani 1 1 d . . . . .
H14 H 0.687854 0.885881 0.188293 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5946(8) 0.7762(7) 0.1977(6) 0.0540(17) Uani 1 1 d . . . . .
H15 H 0.612967 0.774446 0.120514 0.065 Uiso 1 1 calc R U . . .
C16 C 0.5214(6) 0.7103(6) 0.2710(6) 0.0438(13) Uani 1 1 d . . . . .
C17 C 0.1606(7) 0.7893(6) 0.3524(6) 0.0490(15) Uani 1 1 d . . . . .
H17 H 0.188892 0.782699 0.413845 0.059 Uiso 1 1 calc R U . . .
C18 C 0.0618(7) 0.8875(6) 0.3395(6) 0.0538(17) Uani 1 1 d . . . . .
H18 H 0.023276 0.944071 0.392199 0.065 Uiso 1 1 calc R U . . .
C19 C 0.0228(7) 0.8990(6) 0.2492(7) 0.0542(17) Uani 1 1 d . . . . .
H19 H -0.041205 0.965407 0.237776 0.065 Uiso 1 1 calc R U . . .
C20 C 0.0786(7) 0.8108(6) 0.1717(6) 0.0480(15) Uani 1 1 d . . . . .
C21 C 0.0438(8) 0.8146(7) 0.0777(7) 0.0609(19) Uani 1 1 d . . . . .
H21 H -0.022449 0.877253 0.063898 0.073 Uiso 1 1 calc R U . . .
C22 C 0.1051(8) 0.7281(8) 0.0055(7) 0.0605(19) Uani 1 1 d . . . . .
H22 H 0.081933 0.733185 -0.058616 0.073 Uiso 1 1 calc R U . . .
C23 C 0.2032(8) 0.6307(7) 0.0258(6) 0.0523(16) Uani 1 1 d . . . . .
H23 H 0.243544 0.571117 -0.023813 0.063 Uiso 1 1 calc R U . . .
C24 C 0.2387(6) 0.6242(6) 0.1181(5) 0.0424(13) Uani 1 1 d . . . . .
C25 C 0.1765(6) 0.7150(5) 0.1934(5) 0.0423(13) Uani 1 1 d . . . . .
C26 C 0.3990(7) 0.4435(6) 0.0885(6) 0.0460(14) Uani 1 1 d . . . . .
H26 H 0.378875 0.444309 0.023564 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4931(6) 0.3451(6) 0.1115(5) 0.0424(13) Uani 1 1 d . . . . .
C28 C 0.5422(7) 0.2542(6) 0.0383(6) 0.0487(15) Uani 1 1 d . . . . .
H28 H 0.512898 0.263028 -0.022847 0.058 Uiso 1 1 calc R U . . .
C29 C 0.6304(7) 0.1550(6) 0.0548(5) 0.0482(15) Uani 1 1 d . . . . .
C30 C 0.6775(7) 0.1415(6) 0.1439(6) 0.0522(16) Uani 1 1 d . . . . .
H30 H 0.739607 0.072966 0.154458 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6332(7) 0.2285(6) 0.2166(6) 0.0472(14) Uani 1 1 d . . . . .
H31 H 0.666734 0.219180 0.275194 0.057 Uiso 1 1 calc R U . . .
C32 C 0.5389(6) 0.3301(6) 0.2035(5) 0.0414(13) Uani 1 1 d . . . . .
O3 O 0.1892(6) 0.8365(6) 0.5948(6) 0.0743(16) Uani 1 1 d . . . . .
O4 O 0.0669(9) 0.8125(8) 0.7574(6) 0.098(2) Uani 1 1 d . . . . .
O5 O 0.0060(6) 0.8281(6) 0.6150(5) 0.0713(16) Uani 1 1 d . . . . .
N5 N 0.0899(7) 0.8238(5) 0.6556(6) 0.0570(15) Uani 1 1 d . . . . .
O6 O 0.2212(10) 0.3426(9) 0.0828(10) 0.120(3) Uani 1 1 d D . . . .
H6A H 0.226920 0.290976 0.132677 0.180 Uiso 1 1 calc R U . . .
C33 C 0.1161(14) 0.3593(16) 0.0570(14) 0.125(5) Uani 1 1 d D . . . .
H33A H 0.137024 0.317293 -0.007953 0.188 Uiso 1 1 calc R U . . .
H33B H 0.078843 0.440500 0.041105 0.188 Uiso 1 1 calc R U . . .
H33C H 0.056573 0.332169 0.119180 0.188 Uiso 1 1 calc R U . . .
O7 O 0.2288(7) 0.1559(7) 0.2257(6) 0.0846(19) Uani 1 1 d . . . . .
H7A H 0.157489 0.157976 0.267935 0.127 Uiso 1 1 calc R U . . .
C34 C 0.3164(13) 0.1011(13) 0.2808(11) 0.104(4) Uani 1 1 d . . . . .
H34A H 0.400531 0.089920 0.228957 0.156 Uiso 1 1 calc R U . . .
H34B H 0.306790 0.027144 0.312175 0.156 Uiso 1 1 calc R U . . .
H34C H 0.303369 0.147593 0.340096 0.156 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
I1 C13 2.093(7) . ?
I2 C29 2.102(7) . ?
Fe1 O1 1.906(5) . ?
Fe1 O2 1.914(5) . ?
Fe1 N1 2.160(5) . ?
Fe1 N2 2.109(5) . ?
Fe1 N3 2.135(6) . ?
Fe1 N4 2.113(5) . ?
O1 C16 1.318(8) . ?
O2 C32 1.310(8) . ?
N1 C1 1.336(9) . ?
N1 C9 1.366(8) . ?
N2 C8 1.411(8) . ?
N2 C10 1.300(8) . ?
N3 C17 1.327(9) . ?
N3 C25 1.352(8) . ?
N4 C24 1.429(8) . ?
N4 C26 1.305(9) . ?
C1 H1 0.9400 . ?
C1 C2 1.391(11) . ?
C2 H2 0.9400 . ?
C2 C3 1.362(12) . ?
C3 H3 0.9400 . ?
C3 C4 1.402(10) . ?
C4 C5 1.437(11) . ?
C4 C9 1.411(9) . ?
C5 H5 0.9400 . ?
C5 C6 1.346(12) . ?
C6 H6 0.9400 . ?
C6 C7 1.420(10) . ?
C7 H7 0.9400 . ?
C7 C8 1.373(10) . ?
C8 C9 1.413(9) . ?
C10 H10 0.9400 . ?
C10 C11 1.435(9) . ?
C11 C12 1.416(9) . ?
C11 C16 1.406(10) . ?
C12 H12 0.9400 . ?
C12 C13 1.365(10) . ?
C13 C14 1.399(11) . ?
C14 H14 0.9400 . ?
C14 C15 1.371(11) . ?
C15 H15 0.9400 . ?
C15 C16 1.413(10) . ?
C17 H17 0.9400 . ?
C17 C18 1.404(10) . ?
C18 H18 0.9400 . ?
C18 C19 1.359(11) . ?
C19 H19 0.9400 . ?
C19 C20 1.426(11) . ?
C20 C21 1.394(11) . ?
C20 C25 1.415(10) . ?
C21 H21 0.9400 . ?
C21 C22 1.367(13) . ?
C22 H22 0.9400 . ?
C22 C23 1.422(11) . ?
C23 H23 0.9400 . ?
C23 C24 1.371(9) . ?
C24 C25 1.430(9) . ?
C26 H26 0.9400 . ?
C26 C27 1.412(10) . ?
C27 C28 1.421(9) . ?
C27 C32 1.424(9) . ?
C28 H28 0.9400 . ?
C28 C29 1.354(11) . ?
C29 C30 1.401(10) . ?
C30 H30 0.9400 . ?
C30 C31 1.386(10) . ?
C31 H31 0.9400 . ?
C31 C32 1.399(10) . ?
O3 N5 1.220(10) . ?
O4 N5 1.232(9) . ?
O5 N5 1.260(9) . ?
O6 H6A 0.8300 . ?
O6 C33 1.343(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
O7 H7A 0.8300 . ?
O7 C34 1.381(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 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
O1 Fe1 O2 95.5(2) . . ?
O1 Fe1 N1 165.8(2) . . ?
O1 Fe1 N2 88.9(2) . . ?
O1 Fe1 N3 90.3(2) . . ?
O1 Fe1 N4 100.1(2) . . ?
O2 Fe1 N1 88.9(2) . . ?
O2 Fe1 N2 99.78(19) . . ?
O2 Fe1 N3 165.4(2) . . ?
O2 Fe1 N4 88.8(2) . . ?
N2 Fe1 N1 77.05(19) . . ?
N2 Fe1 N3 93.7(2) . . ?
N2 Fe1 N4 167.0(2) . . ?
N3 Fe1 N1 88.7(2) . . ?
N4 Fe1 N1 93.5(2) . . ?
N4 Fe1 N3 76.9(2) . . ?
C16 O1 Fe1 133.0(4) . . ?
C32 O2 Fe1 133.3(4) . . ?
C1 N1 Fe1 126.6(4) . . ?
C1 N1 C9 119.2(6) . . ?
C9 N1 Fe1 114.0(4) . . ?
C8 N2 Fe1 115.3(4) . . ?
C10 N2 Fe1 124.3(4) . . ?
C10 N2 C8 120.4(5) . . ?
C17 N3 Fe1 125.6(5) . . ?
C17 N3 C25 118.5(6) . . ?
C25 N3 Fe1 115.8(4) . . ?
C24 N4 Fe1 115.4(4) . . ?
C26 N4 Fe1 124.1(4) . . ?
C26 N4 C24 120.4(5) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(7) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 123.4(7) . . ?
C3 C4 C9 118.5(7) . . ?
C9 C4 C5 118.0(7) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(7) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.9(7) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(7) . . ?
C8 C7 H7 119.9 . . ?
N2 C8 C9 115.5(5) . . ?
C7 C8 N2 125.8(6) . . ?
C7 C8 C9 118.7(6) . . ?
N1 C9 C4 120.7(6) . . ?
N1 C9 C8 117.9(6) . . ?
C4 C9 C8 121.5(6) . . ?
N2 C10 H10 116.8 . . ?
N2 C10 C11 126.5(6) . . ?
C11 C10 H10 116.8 . . ?
C12 C11 C10 116.8(6) . . ?
C16 C11 C10 124.0(6) . . ?
C16 C11 C12 119.1(6) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 I1 121.4(5) . . ?
C12 C13 C14 119.5(6) . . ?
C14 C13 I1 119.0(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(7) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(7) . . ?
C16 C15 H15 119.7 . . ?
O1 C16 C11 122.8(6) . . ?
O1 C16 C15 118.5(6) . . ?
C11 C16 C15 118.7(6) . . ?
N3 C17 H17 118.4 . . ?
N3 C17 C18 123.3(7) . . ?
C18 C17 H17 118.4 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(7) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(7) . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 124.3(7) . . ?
C21 C20 C25 119.3(7) . . ?
C25 C20 C19 116.4(6) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(7) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(7) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(7) . . ?
C24 C23 H23 120.2 . . ?
N4 C24 C25 114.1(5) . . ?
C23 C24 N4 126.0(6) . . ?
C23 C24 C25 119.8(6) . . ?
N3 C25 C20 122.8(6) . . ?
N3 C25 C24 117.6(6) . . ?
C20 C25 C24 119.6(6) . . ?
N4 C26 H26 116.7 . . ?
N4 C26 C27 126.6(6) . . ?
C27 C26 H26 116.7 . . ?
C26 C27 C28 116.8(6) . . ?
C26 C27 C32 124.7(6) . . ?
C28 C27 C32 118.4(6) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(6) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 I2 120.3(5) . . ?
C28 C29 C30 120.0(6) . . ?
C30 C29 I2 119.6(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(7) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
O2 C32 C27 122.2(6) . . ?
O2 C32 C31 118.6(6) . . ?
C31 C32 C27 119.1(6) . . ?
O3 N5 O4 121.1(8) . . ?
O3 N5 O5 120.0(7) . . ?
O4 N5 O5 118.8(8) . . ?
C33 O6 H6A 109.5 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 O7 H7A 109.5 . . ?
O7 C34 H34A 109.5 . . ?
O7 C34 H34B 109.5 . . ?
O7 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
I1 C13 C14 C15 179.0(6) . . . . ?
I2 C29 C30 C31 -179.2(5) . . . . ?
Fe1 O1 C16 C11 9.8(10) . . . . ?
Fe1 O1 C16 C15 -171.7(5) . . . . ?
Fe1 O2 C32 C27 6.6(10) . . . . ?
Fe1 O2 C32 C31 -176.8(5) . . . . ?
Fe1 N1 C1 C2 173.5(5) . . . . ?
Fe1 N1 C9 C4 -175.6(5) . . . . ?
Fe1 N1 C9 C8 3.3(7) . . . . ?
Fe1 N2 C8 C7 177.2(6) . . . . ?
Fe1 N2 C8 C9 -3.7(7) . . . . ?
Fe1 N2 C10 C11 2.1(10) . . . . ?
Fe1 N3 C17 C18 177.3(5) . . . . ?
Fe1 N3 C25 C20 -176.8(5) . . . . ?
Fe1 N3 C25 C24 2.2(7) . . . . ?
Fe1 N4 C24 C23 176.7(6) . . . . ?
Fe1 N4 C24 C25 -2.2(7) . . . . ?
Fe1 N4 C26 C27 3.8(10) . . . . ?
N1 C1 C2 C3 2.0(12) . . . . ?
N2 C8 C9 N1 0.2(8) . . . . ?
N2 C8 C9 C4 179.0(6) . . . . ?
N2 C10 C11 C12 177.4(7) . . . . ?
N2 C10 C11 C16 -3.2(11) . . . . ?
N3 C17 C18 C19 -1.8(11) . . . . ?
N4 C24 C25 N3 0.0(8) . . . . ?
N4 C24 C25 C20 179.0(6) . . . . ?
N4 C26 C27 C28 176.0(6) . . . . ?
N4 C26 C27 C32 -2.2(11) . . . . ?
C1 N1 C9 C4 0.4(9) . . . . ?
C1 N1 C9 C8 179.3(6) . . . . ?
C1 C2 C3 C4 -0.7(11) . . . . ?
C2 C3 C4 C5 179.9(8) . . . . ?
C2 C3 C4 C9 -0.7(11) . . . . ?
C3 C4 C5 C6 178.5(8) . . . . ?
C3 C4 C9 N1 0.9(10) . . . . ?
C3 C4 C9 C8 -177.9(6) . . . . ?
C4 C5 C6 C7 0.7(13) . . . . ?
C5 C4 C9 N1 -179.7(7) . . . . ?
C5 C4 C9 C8 1.5(10) . . . . ?
C5 C6 C7 C8 -1.1(12) . . . . ?
C6 C7 C8 N2 -179.4(6) . . . . ?
C6 C7 C8 C9 1.6(11) . . . . ?
C7 C8 C9 N1 179.4(6) . . . . ?
C7 C8 C9 C4 -1.8(10) . . . . ?
C8 N2 C10 C11 -177.6(6) . . . . ?
C9 N1 C1 C2 -1.9(10) . . . . ?
C9 C4 C5 C6 -0.9(12) . . . . ?
C10 N2 C8 C7 -3.0(10) . . . . ?
C10 N2 C8 C9 176.0(6) . . . . ?
C10 C11 C12 C13 -178.5(7) . . . . ?
C10 C11 C16 O1 -2.6(11) . . . . ?
C10 C11 C16 C15 178.9(7) . . . . ?
C11 C12 C13 I1 -179.8(5) . . . . ?
C11 C12 C13 C14 -1.4(11) . . . . ?
C12 C11 C16 O1 176.7(6) . . . . ?
C12 C11 C16 C15 -1.8(10) . . . . ?
C12 C13 C14 C15 0.5(12) . . . . ?
C13 C14 C15 C16 -0.3(13) . . . . ?
C14 C15 C16 O1 -177.7(7) . . . . ?
C14 C15 C16 C11 0.9(11) . . . . ?
C16 C11 C12 C13 2.1(10) . . . . ?
C17 N3 C25 C20 0.3(9) . . . . ?
C17 N3 C25 C24 179.3(6) . . . . ?
C17 C18 C19 C20 2.2(11) . . . . ?
C18 C19 C20 C21 179.2(7) . . . . ?
C18 C19 C20 C25 -1.5(10) . . . . ?
C19 C20 C21 C22 177.8(7) . . . . ?
C19 C20 C25 N3 0.2(10) . . . . ?
C19 C20 C25 C24 -178.8(6) . . . . ?
C20 C21 C22 C23 1.8(12) . . . . ?
C21 C20 C25 N3 179.5(6) . . . . ?
C21 C20 C25 C24 0.6(10) . . . . ?
C21 C22 C23 C24 -1.2(12) . . . . ?
C22 C23 C24 N4 -178.6(7) . . . . ?
C22 C23 C24 C25 0.2(10) . . . . ?
C23 C24 C25 N3 -179.0(6) . . . . ?
C23 C24 C25 C20 0.0(10) . . . . ?
C24 N4 C26 C27 -176.3(6) . . . . ?
C25 N3 C17 C18 0.5(10) . . . . ?
C25 C20 C21 C22 -1.5(11) . . . . ?
C26 N4 C24 C23 -3.2(10) . . . . ?
C26 N4 C24 C25 178.0(6) . . . . ?
C26 C27 C28 C29 -178.2(7) . . . . ?
C26 C27 C32 O2 -3.1(10) . . . . ?
C26 C27 C32 C31 -179.7(6) . . . . ?
C27 C28 C29 I2 178.5(5) . . . . ?
C27 C28 C29 C30 -1.7(11) . . . . ?
C28 C27 C32 O2 178.7(6) . . . . ?
C28 C27 C32 C31 2.1(10) . . . . ?
C28 C29 C30 C31 0.9(11) . . . . ?
C29 C30 C31 C32 1.3(11) . . . . ?
C30 C31 C32 O2 -179.6(6) . . . . ?
C30 C31 C32 C27 -2.9(10) . . . . ?
C32 C27 C28 C29 0.1(10) . . . . ?

_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 5.059
_oxdiff_exptl_absorpt_empirical_full_min 0.265
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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_Feqsal660nm010K
_database_code_depnum_ccdc_archive 'CCDC 2220044'
loop_
_audit_author_name
_audit_author_address
'David J. Harding and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Fe I2 N4 O2, 2(C H4 O), N O3'
_chemical_formula_sum            'C34 H28 Fe I2 N5 O7'
_chemical_formula_weight         928.26
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C34 H28 Fe I2 N5 O7'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9612(5)
_cell_length_b                   12.2958(4)
_cell_length_c                   12.6524(4)
_cell_angle_alpha                82.206(3)
_cell_angle_beta                 69.547(3)
_cell_angle_gamma                69.329(3)
_cell_volume                     1631.10(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7215
_cell_measurement_temperature    10.0
_cell_measurement_theta_max      31.2680
_cell_measurement_theta_min      3.3530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.414
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             910
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 4 -8 0.0069
-8 -5 11 0.0302
-15 1 1 0.0428
-3 8 -15 0.0741
-9 -9 -16 0.0333
7 17 4 0.0827
-3 -16 5 0.0501
13 10 14 0.0412
-5 0 14 0.0280
-11 -3 8 0.0184

_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.026
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11.2370 3.5213 -8.3021 0.6669 0.5720 -0.4776
-8.2041 -5.2692 11.3427 -0.5412 -0.4651 0.7006
-14.5175 0.5470 0.7505 -0.7590 -0.6493 -0.0476
-3.4549 7.7064 -14.6507 -0.0282 -0.0213 -0.9994
-8.5555 -9.0188 -16.2960 0.5500 -0.6409 -0.5356
6.6217 17.2735 3.8648 -0.6044 0.7076 -0.3661
-3.1381 -15.9265 4.7464 0.4208 -0.4945 0.7606
13.4648 9.7761 13.7562 -0.2594 0.8758 0.4070
-5.4565 -0.0722 13.7005 -0.7266 -0.2144 0.6528
-11.4562 -3.3152 8.0099 -0.6772 -0.5781 0.4553

_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19809
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.129
_diffrn_ambient_temperature      10.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00  -5.00   1.00   20.00    --  -28.40 -57.00-120.00   94
  2  ω    -99.00  -5.00   1.00   20.00    --  -28.40 -57.00  60.00   94
  3  ω   -108.00 -35.00   1.00   20.00    --  -28.40-178.00  60.00   73
  4  ω    -95.00  18.00   1.00   20.00    --  -28.40  19.00  30.00  113
  5  ω     -3.00   0.00   1.00   20.00    --   30.12  77.00   0.00    3
  6  ω    -25.00  75.00   1.00   20.00    --   30.12 -99.00 -30.00  100
  7  ω    -25.00  75.00   1.00   20.00    --   30.12 -99.00-120.00  100
  8  ω     32.00 112.00   1.00   20.00    --   30.12-178.00-180.00   80
  9  ω    -99.00 -74.00   1.00   20.00    --  -28.40 -57.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0487959000
_diffrn_orient_matrix_UB_12      -0.0461216000
_diffrn_orient_matrix_UB_13      -0.0338414000
_diffrn_orient_matrix_UB_21      0.0457263000
_diffrn_orient_matrix_UB_22      0.0228352000
_diffrn_orient_matrix_UB_23      0.0026816000
_diffrn_orient_matrix_UB_31      0.0045433000
_diffrn_orient_matrix_UB_32      -0.0339638000
_diffrn_orient_matrix_UB_33      0.0492769000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5326
_reflns_number_total             6903
_reflns_odcompleteness_completeness 96.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.757
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6903
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.030
_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)+(0.0302P)²+1.9752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0856
_refine_special_details          
;
Photoinduced low spin state reached upon irradiation with 660nm at 10K starting from intermediate HS/LS phase. 
;
_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
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C23(H23), C25(H25), C26(H26),
  C27(H27), C30(H30), C31(H31), C32(H32)
2.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
I1 I 0.28016(3) 0.98863(3) 1.05124(3) 0.01769(9) Uani 1 1 d . . . . .
I2 I 0.31402(3) 0.06126(3) 0.59533(3) 0.02042(9) Uani 1 1 d . . . A 4
Fe1 Fe 0.64123(6) 0.44195(6) 0.70346(5) 0.01038(15) Uani 1 1 d . . . . .
O1 O 0.5101(3) 0.5843(3) 0.7080(3) 0.0137(7) Uani 1 1 d . . . . .
O2 O 0.5306(3) 0.3585(3) 0.7809(2) 0.0149(7) Uani 1 1 d . . . . .
O3 O 0.7669(3) 0.8419(3) 0.7787(3) 0.0196(8) Uani 1 1 d . . . . .
H3A H 0.837102 0.846175 0.735966 0.029 Uiso 1 1 calc GR . . . .
O4 O 0.7734(3) 0.6524(3) 0.9164(3) 0.0186(8) Uani 1 1 d . . . . .
H4 H 0.757114 0.714545 0.879157 0.028 Uiso 1 1 calc GR . . . .
O5 O 0.1831(3) 0.8390(3) 0.6031(3) 0.0158(7) Uani 1 1 d . . . . .
O6 O 0.0605(3) 0.8080(3) 0.7694(3) 0.0208(8) Uani 1 1 d . . . . .
O7 O -0.0017(3) 0.8305(3) 0.6234(3) 0.0152(7) Uani 1 1 d . . . . .
N1 N 0.6579(3) 0.4688(3) 0.8463(3) 0.0106(8) Uani 1 1 d . . . . .
N2 N 0.7857(3) 0.2975(3) 0.7054(3) 0.0108(8) Uani 1 1 d . . . . .
N3 N 0.6420(3) 0.4126(3) 0.5540(3) 0.0109(8) Uani 1 1 d . . . . .
N4 N 0.7635(4) 0.5230(3) 0.6099(3) 0.0107(8) Uani 1 1 d . . . . .
N5 N 0.0820(4) 0.8245(3) 0.6662(3) 0.0130(8) Uani 1 1 d . . . . .
C1 C 0.4600(4) 0.6656(4) 0.7857(4) 0.0141(10) Uani 1 1 d . . . . .
C2 C 0.3648(4) 0.7690(4) 0.7720(4) 0.0151(10) Uani 1 1 d . . . . .
H2 H 0.336652 0.776706 0.708938 0.018 Uiso 1 1 calc R . . . .
C3 C 0.3122(5) 0.8578(4) 0.8464(4) 0.0188(11) Uani 1 1 d . . . . .
H3 H 0.248395 0.926020 0.834388 0.023 Uiso 1 1 calc R . . . .
C4 C 0.3513(5) 0.8497(4) 0.9409(4) 0.0167(10) Uani 1 1 d . . . . .
C5 C 0.4384(5) 0.7496(4) 0.9597(4) 0.0173(11) Uani 1 1 d . . . . .
H5 H 0.462094 0.742461 1.025248 0.021 Uiso 1 1 calc R . . . .
C6 C 0.4943(4) 0.6562(4) 0.8845(4) 0.0130(10) Uani 1 1 d . . . . .
C7 C 0.5899(4) 0.5574(4) 0.9093(4) 0.0125(10) Uani 1 1 d . . . . .
H7 H 0.604219 0.557581 0.978591 0.015 Uiso 1 1 calc R . . . .
C8 C 0.7572(4) 0.3791(4) 0.8757(4) 0.0120(10) Uani 1 1 d . . . . .
C9 C 0.7926(4) 0.3748(4) 0.9702(4) 0.0136(10) Uani 1 1 d . . . . .
H9 H 0.750270 0.436796 1.022271 0.016 Uiso 1 1 calc R . . . .
C10 C 0.8907(4) 0.2790(4) 0.9883(4) 0.0155(10) Uani 1 1 d . . . . .
H10 H 0.913394 0.276519 1.053706 0.019 Uiso 1 1 calc R . . . .
C11 C 0.9550(5) 0.1886(4) 0.9142(4) 0.0169(11) Uani 1 1 d . . . . .
H11 H 1.021092 0.124316 0.928562 0.020 Uiso 1 1 calc R . . . .
C12 C 0.9224(4) 0.1914(4) 0.8157(4) 0.0128(10) Uani 1 1 d . . . . .
C13 C 0.8228(4) 0.2885(4) 0.7986(4) 0.0121(10) Uani 1 1 d . . . . .
C14 C 0.9797(4) 0.1019(4) 0.7368(4) 0.0157(10) Uani 1 1 d . . . . .
H14 H 1.045259 0.034316 0.746825 0.019 Uiso 1 1 calc R . . . .
C15 C 0.9405(4) 0.1128(4) 0.6449(4) 0.0148(10) Uani 1 1 d . . . . .
H15 H 0.979468 0.053059 0.590415 0.018 Uiso 1 1 calc R . . . .
C16 C 0.8431(4) 0.2118(4) 0.6320(4) 0.0134(10) Uani 1 1 d . . . . .
H16 H 0.816969 0.218109 0.567991 0.016 Uiso 1 1 calc R . . . .
C17 C 0.4886(4) 0.2968(4) 0.7367(4) 0.0148(10) Uani 1 1 d . . . . .
C18 C 0.4145(4) 0.2310(4) 0.8103(4) 0.0168(10) Uani 1 1 d . . . . .
H18 H 0.397985 0.232452 0.889243 0.020 Uiso 1 1 calc R . . . .
C19 C 0.3670(5) 0.1664(4) 0.7701(4) 0.0201(11) Uani 1 1 d . . . . .
H19 H 0.317598 0.123972 0.821589 0.024 Uiso 1 1 calc R . . . .
C20 C 0.3892(4) 0.1610(4) 0.6549(4) 0.0157(10) Uani 1 1 d . . . . .
C21 C 0.4586(4) 0.2238(4) 0.5809(4) 0.0150(10) Uani 1 1 d . . . . .
H21 H 0.472301 0.221785 0.502453 0.018 Uiso 1 1 calc R . . . .
C22 C 0.5098(4) 0.2912(4) 0.6191(4) 0.0126(10) Uani 1 1 d . . . . .
C23 C 0.5816(4) 0.3522(4) 0.5348(4) 0.0125(10) Uani 1 1 d . . . . .
H23 H 0.585456 0.348267 0.459057 0.015 Uiso 1 1 calc R . . . .
C24 C 0.7168(4) 0.4650(4) 0.4627(4) 0.0108(9) Uani 1 1 d . . . . .
C25 C 0.7325(4) 0.4618(4) 0.3505(4) 0.0139(10) Uani 1 1 d . . . . .
H25 H 0.692141 0.420230 0.326647 0.017 Uiso 1 1 calc R . . . .
C26 C 0.8082(5) 0.5200(4) 0.2707(4) 0.0174(11) Uani 1 1 d . . . . .
H26 H 0.818891 0.516474 0.193031 0.021 Uiso 1 1 calc R . . . .
C27 C 0.8669(4) 0.5816(4) 0.3018(4) 0.0164(10) Uani 1 1 d . . . . .
H27 H 0.915830 0.621870 0.246509 0.020 Uiso 1 1 calc R . . . .
C28 C 0.8543(4) 0.5850(4) 0.4170(4) 0.0138(10) Uani 1 1 d . . . . .
C29 C 0.7789(4) 0.5252(4) 0.4968(4) 0.0111(9) Uani 1 1 d . . . . .
C30 C 0.9107(4) 0.6453(4) 0.4588(4) 0.0163(10) Uani 1 1 d . . . . .
H30 H 0.959200 0.689152 0.408614 0.020 Uiso 1 1 calc R . . . .
C31 C 0.8957(4) 0.6407(4) 0.5708(4) 0.0162(10) Uani 1 1 d . . . . .
H31 H 0.935779 0.679254 0.598759 0.019 Uiso 1 1 calc R . . . .
C32 C 0.8208(4) 0.5787(4) 0.6445(4) 0.0134(10) Uani 1 1 d . . . . .
H32 H 0.810693 0.576401 0.722608 0.016 Uiso 1 1 calc R . . . .
C33 C 0.6720(5) 0.9009(5) 0.7266(4) 0.0241(12) Uani 1 1 d . . . . .
H33A H 0.684422 0.855190 0.663260 0.036 Uiso 1 1 calc GR . . . .
H33B H 0.678546 0.977574 0.698970 0.036 Uiso 1 1 calc GR . . . .
H33C H 0.588079 0.910316 0.782062 0.036 Uiso 1 1 calc GR . . . .
C34 C 0.8802(5) 0.6378(5) 0.9464(4) 0.0229(12) Uani 1 1 d . . . . .
H34A H 0.943811 0.659179 0.882073 0.034 Uiso 1 1 calc GR . . . .
H34B H 0.915298 0.556407 0.967673 0.034 Uiso 1 1 calc GR . . . .
H34C H 0.856037 0.687719 1.010291 0.034 Uiso 1 1 calc GR . . . .


_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
I1 C4 2.093(5) . ?
I2 C20 2.094(4) . ?
Fe1 O1 1.885(3) . ?
Fe1 O2 1.882(3) . ?
Fe1 N1 1.969(3) . ?
Fe1 N2 1.998(4) . ?
Fe1 N3 1.969(4) . ?
Fe1 N4 2.008(3) . ?
O1 C1 1.326(6) . ?
O2 C17 1.313(5) . ?
O3 H3A 0.8400 . ?
O3 C33 1.436(6) . ?
O4 H4 0.8400 . ?
O4 C34 1.402(5) . ?
O5 N5 1.253(5) . ?
O6 N5 1.242(5) . ?
O7 N5 1.272(4) . ?
N1 C7 1.281(6) . ?
N1 C8 1.427(6) . ?
N2 C13 1.377(5) . ?
N2 C16 1.324(6) . ?
N3 C23 1.298(6) . ?
N3 C24 1.425(5) . ?
N4 C29 1.376(6) . ?
N4 C32 1.324(5) . ?
C1 C2 1.414(7) . ?
C1 C6 1.424(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.362(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(7) . ?
C4 C5 1.359(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(7) . ?
C6 C7 1.431(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(6) . ?
C8 C13 1.397(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.424(6) . ?
C12 C13 1.413(6) . ?
C12 C14 1.401(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.425(6) . ?
C17 C22 1.425(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.357(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(7) . ?
C20 C21 1.370(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.403(6) . ?
C22 C23 1.427(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(6) . ?
C24 C29 1.409(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.368(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.416(6) . ?
C28 C29 1.416(6) . ?
C28 C30 1.411(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.361(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(6) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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 N1 93.77(15) . . ?
O1 Fe1 N2 175.24(14) . . ?
O1 Fe1 N3 89.47(14) . . ?
O1 Fe1 N4 87.88(14) . . ?
O2 Fe1 O1 94.10(14) . . ?
O2 Fe1 N1 90.54(14) . . ?
O2 Fe1 N2 88.40(14) . . ?
O2 Fe1 N3 93.67(14) . . ?
O2 Fe1 N4 175.35(15) . . ?
N1 Fe1 N2 82.15(16) . . ?
N1 Fe1 N4 93.53(14) . . ?
N2 Fe1 N4 89.92(15) . . ?
N3 Fe1 N1 174.50(15) . . ?
N3 Fe1 N2 94.41(15) . . ?
N3 Fe1 N4 82.14(14) . . ?
C1 O1 Fe1 127.3(3) . . ?
C17 O2 Fe1 127.3(3) . . ?
C33 O3 H3A 109.5 . . ?
C34 O4 H4 109.5 . . ?
C7 N1 Fe1 125.5(3) . . ?
C7 N1 C8 120.9(4) . . ?
C8 N1 Fe1 113.6(3) . . ?
C13 N2 Fe1 113.1(3) . . ?
C16 N2 Fe1 128.0(3) . . ?
C16 N2 C13 118.9(4) . . ?
C23 N3 Fe1 125.6(3) . . ?
C23 N3 C24 120.3(4) . . ?
C24 N3 Fe1 114.1(3) . . ?
C29 N4 Fe1 112.6(3) . . ?
C32 N4 Fe1 128.4(3) . . ?
C32 N4 C29 118.8(4) . . ?
O5 N5 O7 118.8(3) . . ?
O6 N5 O5 121.6(4) . . ?
O6 N5 O7 119.6(4) . . ?
O1 C1 C2 118.8(4) . . ?
O1 C1 C6 124.5(4) . . ?
C2 C1 C6 116.7(4) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(4) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 I1 121.6(4) . . ?
C5 C4 I1 119.5(4) . . ?
C5 C4 C3 119.0(5) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 123.1(4) . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 C7 116.9(4) . . ?
N1 C7 C6 125.7(4) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C9 C8 N1 126.8(4) . . ?
C9 C8 C13 119.2(4) . . ?
C13 C8 N1 114.1(4) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(5) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 117.9(4) . . ?
C14 C12 C11 124.0(4) . . ?
C14 C12 C13 118.0(4) . . ?
N2 C13 C8 117.0(4) . . ?
N2 C13 C12 121.4(4) . . ?
C8 C13 C12 121.6(4) . . ?
C12 C14 H14 120.3 . . ?
C15 C14 C12 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
N2 C16 C15 122.6(4) . . ?
N2 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
O2 C17 C18 118.6(4) . . ?
O2 C17 C22 124.9(4) . . ?
C18 C17 C22 116.5(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(4) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 I2 120.6(3) . . ?
C21 C20 I2 120.1(3) . . ?
C21 C20 C19 119.3(4) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(4) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C23 123.3(4) . . ?
C21 C22 C17 120.3(4) . . ?
C21 C22 C23 116.4(4) . . ?
N3 C23 C22 124.8(4) . . ?
N3 C23 H23 117.6 . . ?
C22 C23 H23 117.6 . . ?
C25 C24 N3 127.0(4) . . ?
C25 C24 C29 119.4(4) . . ?
C29 C24 N3 113.5(4) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.7(4) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 118.2(4) . . ?
C30 C28 C27 124.7(4) . . ?
C30 C28 C29 117.1(4) . . ?
N4 C29 C24 117.4(4) . . ?
N4 C29 C28 121.7(4) . . ?
C24 C29 C28 120.9(4) . . ?
C28 C30 H30 119.9 . . ?
C31 C30 C28 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.3(4) . . ?
C32 C31 H31 120.3 . . ?
N4 C32 C31 122.7(4) . . ?
N4 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
I1 C4 C5 C6 -176.4(3) . . . . ?
I2 C20 C21 C22 -180.0(4) . . . . ?
Fe1 O1 C1 C2 177.7(3) . . . . ?
Fe1 O1 C1 C6 -3.1(6) . . . . ?
Fe1 O2 C17 C18 174.2(3) . . . . ?
Fe1 O2 C17 C22 -6.7(7) . . . . ?
Fe1 N1 C7 C6 -3.8(6) . . . . ?
Fe1 N1 C8 C9 179.1(3) . . . . ?
Fe1 N1 C8 C13 -0.8(4) . . . . ?
Fe1 N2 C13 C8 -0.5(5) . . . . ?
Fe1 N2 C13 C12 179.0(3) . . . . ?
Fe1 N2 C16 C15 -177.5(3) . . . . ?
Fe1 N3 C23 C22 -3.7(7) . . . . ?
Fe1 N3 C24 C25 -178.3(4) . . . . ?
Fe1 N3 C24 C29 1.7(5) . . . . ?
Fe1 N4 C29 C24 -4.6(5) . . . . ?
Fe1 N4 C29 C28 175.6(4) . . . . ?
Fe1 N4 C32 C31 -174.1(4) . . . . ?
O1 Fe1 O2 C17 95.8(4) . . . . ?
O1 C1 C2 C3 -177.7(4) . . . . ?
O1 C1 C6 C5 177.7(4) . . . . ?
O1 C1 C6 C7 1.5(7) . . . . ?
O2 Fe1 O1 C1 92.2(3) . . . . ?
O2 C17 C18 C19 179.3(5) . . . . ?
O2 C17 C22 C21 -178.9(5) . . . . ?
O2 C17 C22 C23 0.7(8) . . . . ?
N1 Fe1 O1 C1 1.4(3) . . . . ?
N1 Fe1 O2 C17 -170.4(4) . . . . ?
N1 C8 C9 C10 178.6(4) . . . . ?
N1 C8 C13 N2 0.9(5) . . . . ?
N1 C8 C13 C12 -178.7(4) . . . . ?
N2 Fe1 O2 C17 -88.2(4) . . . . ?
N3 Fe1 O1 C1 -174.2(3) . . . . ?
N3 Fe1 O2 C17 6.1(4) . . . . ?
N3 C24 C25 C26 178.9(4) . . . . ?
N3 C24 C29 N4 2.0(6) . . . . ?
N3 C24 C29 C28 -178.2(4) . . . . ?
N4 Fe1 O1 C1 -92.0(3) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C6 C7 N1 2.2(7) . . . . ?
C2 C1 C6 C5 -3.1(6) . . . . ?
C2 C1 C6 C7 -179.3(4) . . . . ?
C2 C3 C4 I1 176.2(3) . . . . ?
C2 C3 C4 C5 -3.0(7) . . . . ?
C3 C4 C5 C6 2.9(7) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
C4 C5 C6 C7 176.6(4) . . . . ?
C5 C6 C7 N1 -174.1(4) . . . . ?
C6 C1 C2 C3 3.0(6) . . . . ?
C7 N1 C8 C9 -0.1(6) . . . . ?
C7 N1 C8 C13 -179.9(4) . . . . ?
C8 N1 C7 C6 175.3(4) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C9 C8 C13 N2 -179.0(4) . . . . ?
C9 C8 C13 C12 1.5(6) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C10 C11 C12 C14 -178.0(4) . . . . ?
C11 C12 C13 N2 -180.0(4) . . . . ?
C11 C12 C13 C8 -0.4(6) . . . . ?
C11 C12 C14 C15 179.4(4) . . . . ?
C12 C14 C15 C16 -0.8(6) . . . . ?
C13 N2 C16 C15 -0.3(6) . . . . ?
C13 C8 C9 C10 -1.6(6) . . . . ?
C13 C12 C14 C15 1.8(6) . . . . ?
C14 C12 C13 N2 -2.2(6) . . . . ?
C14 C12 C13 C8 177.3(4) . . . . ?
C14 C15 C16 N2 0.0(6) . . . . ?
C16 N2 C13 C8 -178.1(4) . . . . ?
C16 N2 C13 C12 1.5(6) . . . . ?
C17 C18 C19 C20 0.4(8) . . . . ?
C17 C22 C23 N3 4.8(8) . . . . ?
C18 C17 C22 C21 0.2(7) . . . . ?
C18 C17 C22 C23 179.8(4) . . . . ?
C18 C19 C20 I2 -179.7(4) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C19 C20 C21 C22 1.4(7) . . . . ?
C20 C21 C22 C17 -1.0(7) . . . . ?
C20 C21 C22 C23 179.4(4) . . . . ?
C21 C22 C23 N3 -175.6(5) . . . . ?
C22 C17 C18 C19 0.1(7) . . . . ?
C23 N3 C24 C25 1.5(7) . . . . ?
C23 N3 C24 C29 -178.5(4) . . . . ?
C24 N3 C23 C22 176.5(4) . . . . ?
C24 C25 C26 C27 -0.6(8) . . . . ?
C25 C24 C29 N4 -178.0(4) . . . . ?
C25 C24 C29 C28 1.8(7) . . . . ?
C25 C26 C27 C28 1.6(8) . . . . ?
C26 C27 C28 C29 -0.9(7) . . . . ?
C26 C27 C28 C30 179.8(5) . . . . ?
C27 C28 C29 N4 179.1(4) . . . . ?
C27 C28 C29 C24 -0.8(7) . . . . ?
C27 C28 C30 C31 -178.2(5) . . . . ?
C28 C30 C31 C32 -1.9(7) . . . . ?
C29 N4 C32 C31 0.6(7) . . . . ?
C29 C24 C25 C26 -1.1(7) . . . . ?
C29 C28 C30 C31 2.5(7) . . . . ?
C30 C28 C29 N4 -1.6(7) . . . . ?
C30 C28 C29 C24 178.6(4) . . . . ?
C30 C31 C32 N4 0.3(7) . . . . ?
C32 N4 C29 C24 179.9(4) . . . . ?
C32 N4 C29 C28 0.1(7) . . . . ?

_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 1.057
_oxdiff_exptl_absorpt_empirical_full_min 0.965
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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_Feqsal980nm010K
_database_code_depnum_ccdc_archive 'CCDC 2220045'
loop_
_audit_author_name
_audit_author_address
'David J. Harding and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Fe I2 N4 O2, 2(C H4 O), N O3'
_chemical_formula_sum            'C34 H28 Fe I2 N5 O7'
_chemical_formula_weight         928.26
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C34 H28 Fe I2 N5 O7'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8742(4)
_cell_length_b                   12.3742(3)
_cell_length_c                   12.7752(3)
_cell_angle_alpha                80.502(2)
_cell_angle_beta                 69.212(3)
_cell_angle_gamma                68.990(3)
_cell_volume                     1636.69(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10437
_cell_measurement_temperature    10.0
_cell_measurement_theta_max      32.0020
_cell_measurement_theta_min      3.1690
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    2.405
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             910
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -11 -5 0.0333
-2 14 7 0.0560
-9 -16 -9 0.0612
-16 -4 -3 0.0698
9 16 9 0.0516
-1 -1 -17 0.0077
1 1 17 0.0087

_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.016
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.6794 -10.9244 -4.8160 -0.3542 0.0069 0.9351
-1.9758 14.0453 6.6788 0.0679 0.0005 -0.9977
-9.0074 -16.3542 -8.6096 0.5837 -0.0166 0.8118
-16.2921 -3.8071 -3.0498 0.9679 -0.0239 -0.2503
9.2454 16.3129 8.6071 -0.5975 0.0169 -0.8017
-1.3448 -1.3077 -17.2972 0.0217 0.8982 0.4391
1.3448 1.3077 17.2972 -0.0217 -0.8982 -0.4391

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23564
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.968
_diffrn_ambient_temperature      10.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  44.00   1.00   17.50    --  -28.40  77.00-180.00  105
  2  ω   -101.00   5.00   1.00   17.50    --  -28.40 -77.00 -90.00  106
  3  ω   -104.00  38.00   1.00   17.50    --  -28.40 -19.00   0.00  142
  4  ω     -3.00 103.00   1.00   17.50    --   30.12  77.00 120.00  106
  5  ω    -25.00  75.00   1.00   17.50    --   30.12 -99.00-120.00  100
  6  ω    -25.00  75.00   1.00   17.50    --   30.12 -99.00   0.00  100
  7  ω    -99.00 -50.00   1.00   17.50    --  -28.40 -57.00 -30.00   49
  8  ω    -40.00  54.00   1.00   17.50    --   30.12 -57.00  30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0588845000
_diffrn_orient_matrix_UB_12      -0.0052189000
_diffrn_orient_matrix_UB_13      0.0037188000
_diffrn_orient_matrix_UB_21      0.0054164000
_diffrn_orient_matrix_UB_22      0.0266482000
_diffrn_orient_matrix_UB_23      -0.0543624000
_diffrn_orient_matrix_UB_31      0.0326943000
_diffrn_orient_matrix_UB_32      -0.0551369000
_diffrn_orient_matrix_UB_33      -0.0237583000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5865
_reflns_number_total             7147
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.043
_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)+(0.0212P)²+2.0995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0670
_refine_special_details          
;
Photoinduced high spin state reached upon irradiation with 980nm at 10K starting from intermediate HS/LS phase. 
;
_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
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C23(H23), C25(H25), C26(H26),
  C27(H27), C30(H30), C31(H31), C32(H32)
2.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
I1 I 0.29533(2) 0.98727(2) 1.05839(2) 0.01318(6) Uani 1 1 d . . . A 5
I2 I 0.31352(2) 0.05033(2) 0.59124(2) 0.01442(7) Uani 1 1 d . . . B 7
Fe1 Fe 0.62666(5) 0.44432(4) 0.70749(4) 0.00814(11) Uani 1 1 d . . . . .
O1 O 0.4966(2) 0.5927(2) 0.7261(2) 0.0114(5) Uani 1 1 d . . . . .
O2 O 0.5124(2) 0.3573(2) 0.77307(19) 0.0121(5) Uani 1 1 d . . . . .
O3 O 0.7686(2) 0.8422(2) 0.7730(2) 0.0175(6) Uani 1 1 d . . . . .
H3A H 0.840594 0.841315 0.728290 0.026 Uiso 1 1 calc GR . . . .
O4 O 0.7719(3) 0.6564(2) 0.9191(2) 0.0214(6) Uani 1 1 d . . . . .
H4 H 0.761783 0.712255 0.872243 0.032 Uiso 1 1 calc GR . . . .
O5 O 0.1886(2) 0.8371(2) 0.5947(2) 0.0136(5) Uani 1 1 d . . . . .
O6 O 0.0633(2) 0.8093(2) 0.7608(2) 0.0178(6) Uani 1 1 d . . . . .
O7 O 0.0024(2) 0.8269(2) 0.6158(2) 0.0144(5) Uani 1 1 d . . . . .
N1 N 0.6605(3) 0.4683(2) 0.8515(2) 0.0092(6) Uani 1 1 d . . . . .
N2 N 0.7841(3) 0.2932(2) 0.7151(2) 0.0093(6) Uani 1 1 d . . . . .
N3 N 0.6373(3) 0.4091(2) 0.5478(2) 0.0087(6) Uani 1 1 d . . . . .
N4 N 0.7601(3) 0.5261(2) 0.5970(2) 0.0095(6) Uani 1 1 d . . . . .
N5 N 0.0863(3) 0.8236(2) 0.6577(2) 0.0107(6) Uani 1 1 d . . . . .
C1 C 0.4557(3) 0.6739(3) 0.7982(3) 0.0097(7) Uani 1 1 d . . . . .
C2 C 0.3609(3) 0.7786(3) 0.7857(3) 0.0114(7) Uani 1 1 d . . . . .
H2 H 0.328161 0.789428 0.725477 0.014 Uiso 1 1 calc R . . . .
C3 C 0.3155(3) 0.8651(3) 0.8593(3) 0.0137(8) Uani 1 1 d . . . . .
H3 H 0.251654 0.935023 0.849064 0.016 Uiso 1 1 calc R . . . .
C4 C 0.3612(3) 0.8526(3) 0.9495(3) 0.0123(7) Uani 1 1 d . . . . .
C5 C 0.4512(3) 0.7504(3) 0.9653(3) 0.0112(7) Uani 1 1 d . . . . .
H5 H 0.480900 0.740346 1.027334 0.013 Uiso 1 1 calc R . . . .
C6 C 0.5005(3) 0.6596(3) 0.8903(3) 0.0106(7) Uani 1 1 d . . . . .
C7 C 0.5965(3) 0.5572(3) 0.9139(3) 0.0097(7) Uani 1 1 d . . . . .
H7 H 0.614496 0.554566 0.981185 0.012 Uiso 1 1 calc R . . . .
C8 C 0.7593(3) 0.3766(3) 0.8813(3) 0.0105(7) Uani 1 1 d . . . . .
C9 C 0.7962(3) 0.3699(3) 0.9731(3) 0.0117(7) Uani 1 1 d . . . . .
H9 H 0.755184 0.431457 1.023352 0.014 Uiso 1 1 calc R . . . .
C10 C 0.8944(3) 0.2727(3) 0.9936(3) 0.0133(8) Uani 1 1 d . . . . .
H10 H 0.917947 0.269134 1.058135 0.016 Uiso 1 1 calc R . . . .
C11 C 0.9568(3) 0.1828(3) 0.9219(3) 0.0132(8) Uani 1 1 d . . . . .
H11 H 1.022997 0.118048 0.937041 0.016 Uiso 1 1 calc R . . . .
C12 C 0.9228(3) 0.1865(3) 0.8261(3) 0.0107(7) Uani 1 1 d . . . . .
C13 C 0.8229(3) 0.2846(3) 0.8060(3) 0.0106(7) Uani 1 1 d . . . . .
C14 C 0.9799(3) 0.0977(3) 0.7482(3) 0.0136(8) Uani 1 1 d . . . . .
H14 H 1.045469 0.029855 0.759390 0.016 Uiso 1 1 calc R . . . .
C15 C 0.9413(3) 0.1092(3) 0.6572(3) 0.0127(7) Uani 1 1 d . . . . .
H15 H 0.980956 0.050676 0.603792 0.015 Uiso 1 1 calc R . . . .
C16 C 0.8421(3) 0.2088(3) 0.6438(3) 0.0118(7) Uani 1 1 d . . . . .
H16 H 0.815314 0.215864 0.580518 0.014 Uiso 1 1 calc R . . . .
C17 C 0.4763(3) 0.2899(3) 0.7314(3) 0.0117(7) Uani 1 1 d . . . . .
C18 C 0.4027(3) 0.2235(3) 0.8046(3) 0.0124(7) Uani 1 1 d . . . . .
H18 H 0.383733 0.225204 0.883164 0.015 Uiso 1 1 calc R . . . .
C19 C 0.3585(3) 0.1569(3) 0.7643(3) 0.0141(8) Uani 1 1 d . . . . .
H19 H 0.308754 0.113328 0.815225 0.017 Uiso 1 1 calc R . . . .
C20 C 0.3853(3) 0.1518(3) 0.6487(3) 0.0125(7) Uani 1 1 d . . . . .
C21 C 0.4568(3) 0.2148(3) 0.5750(3) 0.0112(7) Uani 1 1 d . . . . .
H21 H 0.474213 0.212098 0.496804 0.013 Uiso 1 1 calc R . . . .
C22 C 0.5051(3) 0.2838(3) 0.6143(3) 0.0096(7) Uani 1 1 d . . . . .
C23 C 0.5800(3) 0.3449(3) 0.5307(3) 0.0098(7) Uani 1 1 d . . . . .
H23 H 0.588850 0.337937 0.454973 0.012 Uiso 1 1 calc R . . . .
C24 C 0.7150(3) 0.4593(3) 0.4559(3) 0.0089(7) Uani 1 1 d . . . . .
C25 C 0.7321(3) 0.4535(3) 0.3440(3) 0.0121(7) Uani 1 1 d . . . . .
H25 H 0.691385 0.411154 0.322825 0.015 Uiso 1 1 calc R . . . .
C26 C 0.8095(3) 0.5099(3) 0.2611(3) 0.0134(8) Uani 1 1 d . . . . .
H26 H 0.820245 0.504701 0.184570 0.016 Uiso 1 1 calc R . . . .
C27 C 0.8699(3) 0.5720(3) 0.2878(3) 0.0130(8) Uani 1 1 d . . . . .
H27 H 0.921430 0.609688 0.230365 0.016 Uiso 1 1 calc R . . . .
C28 C 0.8549(3) 0.5798(3) 0.4017(3) 0.0109(7) Uani 1 1 d . . . . .
C29 C 0.7778(3) 0.5223(3) 0.4854(3) 0.0091(7) Uani 1 1 d . . . . .
C30 C 0.9119(3) 0.6425(3) 0.4376(3) 0.0134(8) Uani 1 1 d . . . . .
H30 H 0.963272 0.683224 0.384146 0.016 Uiso 1 1 calc R . . . .
C31 C 0.8934(3) 0.6449(3) 0.5486(3) 0.0121(7) Uani 1 1 d . . . . .
H31 H 0.932047 0.686612 0.573205 0.015 Uiso 1 1 calc R . . . .
C32 C 0.8163(3) 0.5849(3) 0.6265(3) 0.0117(7) Uani 1 1 d . . . . .
H32 H 0.804244 0.586949 0.703822 0.014 Uiso 1 1 calc R . . . .
C33 C 0.6736(4) 0.8998(3) 0.7193(3) 0.0205(9) Uani 1 1 d . . . . .
H33A H 0.685933 0.852685 0.659075 0.031 Uiso 1 1 calc GR . . . .
H33B H 0.681385 0.975536 0.687889 0.031 Uiso 1 1 calc GR . . . .
H33C H 0.588744 0.910355 0.774395 0.031 Uiso 1 1 calc GR . . . .
C34 C 0.8813(4) 0.6418(3) 0.9465(3) 0.0209(9) Uani 1 1 d . . . . .
H34A H 0.941774 0.669330 0.883096 0.031 Uiso 1 1 calc GR . . . .
H34B H 0.920943 0.559513 0.963400 0.031 Uiso 1 1 calc GR . . . .
H34C H 0.857324 0.686325 1.012251 0.031 Uiso 1 1 calc GR . . . .


_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
I1 C4 2.093(4) . ?
I2 C20 2.088(4) . ?
Fe1 O1 1.914(2) . ?
Fe1 O2 1.910(2) . ?
Fe1 N1 2.104(3) . ?
Fe1 N2 2.136(3) . ?
Fe1 N3 2.107(3) . ?
Fe1 N4 2.148(3) . ?
O1 C1 1.317(4) . ?
O2 C17 1.315(4) . ?
O3 H3A 0.8400 . ?
O3 C33 1.436(4) . ?
O4 H4 0.8400 . ?
O4 C34 1.406(4) . ?
O5 N5 1.248(4) . ?
O6 N5 1.243(4) . ?
O7 N5 1.275(4) . ?
N1 C7 1.297(4) . ?
N1 C8 1.424(4) . ?
N2 C13 1.370(4) . ?
N2 C16 1.321(4) . ?
N3 C23 1.301(4) . ?
N3 C24 1.419(4) . ?
N4 C29 1.371(4) . ?
N4 C32 1.318(5) . ?
C1 C2 1.409(5) . ?
C1 C6 1.417(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(5) . ?
C4 C5 1.372(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(5) . ?
C6 C7 1.441(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(5) . ?
C8 C13 1.421(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.408(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.409(5) . ?
C12 C13 1.424(5) . ?
C12 C14 1.415(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.363(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(5) . ?
C17 C22 1.420(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.365(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.403(5) . ?
C20 C21 1.371(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.416(5) . ?
C22 C23 1.431(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(5) . ?
C24 C29 1.421(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.417(5) . ?
C28 C29 1.418(5) . ?
C28 C30 1.409(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.360(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.405(5) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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 N1 89.20(11) . . ?
O1 Fe1 N2 166.25(11) . . ?
O1 Fe1 N3 99.45(10) . . ?
O1 Fe1 N4 88.92(10) . . ?
O2 Fe1 O1 95.37(10) . . ?
O2 Fe1 N1 99.70(11) . . ?
O2 Fe1 N2 90.28(10) . . ?
O2 Fe1 N3 88.96(11) . . ?
O2 Fe1 N4 166.20(11) . . ?
N1 Fe1 N2 77.47(11) . . ?
N1 Fe1 N3 167.19(11) . . ?
N1 Fe1 N4 93.46(11) . . ?
N2 Fe1 N4 88.52(11) . . ?
N3 Fe1 N2 93.17(11) . . ?
N3 Fe1 N4 77.39(11) . . ?
C1 O1 Fe1 132.8(2) . . ?
C17 O2 Fe1 133.0(2) . . ?
C33 O3 H3A 109.5 . . ?
C34 O4 H4 109.5 . . ?
C7 N1 Fe1 124.7(2) . . ?
C7 N1 C8 119.7(3) . . ?
C8 N1 Fe1 115.5(2) . . ?
C13 N2 Fe1 114.6(2) . . ?
C16 N2 Fe1 126.4(2) . . ?
C16 N2 C13 119.0(3) . . ?
C23 N3 Fe1 124.2(2) . . ?
C23 N3 C24 120.4(3) . . ?
C24 N3 Fe1 115.3(2) . . ?
C29 N4 Fe1 114.3(2) . . ?
C32 N4 Fe1 126.7(2) . . ?
C32 N4 C29 118.8(3) . . ?
O5 N5 O7 119.4(3) . . ?
O6 N5 O5 121.4(3) . . ?
O6 N5 O7 119.2(3) . . ?
O1 C1 C2 119.0(3) . . ?
O1 C1 C6 122.8(3) . . ?
C2 C1 C6 118.2(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 I1 121.1(3) . . ?
C5 C4 I1 120.0(3) . . ?
C5 C4 C3 119.0(3) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.7(3) . . ?
C1 C6 C7 124.2(3) . . ?
C5 C6 C7 116.1(3) . . ?
N1 C7 C6 125.9(3) . . ?
N1 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
C9 C8 N1 126.6(3) . . ?
C9 C8 C13 119.1(3) . . ?
C13 C8 N1 114.4(3) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 C14 124.4(3) . . ?
C14 C12 C13 117.0(3) . . ?
N2 C13 C8 118.0(3) . . ?
N2 C13 C12 121.5(3) . . ?
C8 C13 C12 120.5(3) . . ?
C12 C14 H14 119.8 . . ?
C15 C14 C12 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.9(3) . . ?
C16 C15 H15 120.5 . . ?
N2 C16 C15 123.2(3) . . ?
N2 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
O2 C17 C18 119.5(3) . . ?
O2 C17 C22 122.3(3) . . ?
C18 C17 C22 118.1(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 I2 119.5(3) . . ?
C21 C20 I2 120.9(3) . . ?
C21 C20 C19 119.6(3) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.7(3) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C23 124.1(3) . . ?
C21 C22 C17 119.5(3) . . ?
C21 C22 C23 116.4(3) . . ?
N3 C23 C22 126.6(3) . . ?
N3 C23 H23 116.7 . . ?
C22 C23 H23 116.7 . . ?
N3 C24 C29 115.0(3) . . ?
C25 C24 N3 126.2(3) . . ?
C25 C24 C29 118.8(3) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 118.9(3) . . ?
C30 C28 C27 123.7(3) . . ?
C30 C28 C29 117.4(3) . . ?
N4 C29 C24 117.7(3) . . ?
N4 C29 C28 121.6(3) . . ?
C28 C29 C24 120.6(3) . . ?
C28 C30 H30 120.0 . . ?
C31 C30 C28 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
N4 C32 C31 122.9(3) . . ?
N4 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
I1 C4 C5 C6 -177.7(3) . . . . ?
I2 C20 C21 C22 179.8(2) . . . . ?
Fe1 O1 C1 C2 176.4(2) . . . . ?
Fe1 O1 C1 C6 -5.3(5) . . . . ?
Fe1 O2 C17 C18 171.0(2) . . . . ?
Fe1 O2 C17 C22 -11.1(5) . . . . ?
Fe1 N1 C7 C6 -6.6(5) . . . . ?
Fe1 N1 C8 C9 -177.6(3) . . . . ?
Fe1 N1 C8 C13 2.2(4) . . . . ?
Fe1 N2 C13 C8 -2.3(4) . . . . ?
Fe1 N2 C13 C12 177.1(2) . . . . ?
Fe1 N2 C16 C15 -176.9(2) . . . . ?
Fe1 N3 C23 C22 -2.7(5) . . . . ?
Fe1 N3 C24 C25 -176.7(3) . . . . ?
Fe1 N3 C24 C29 2.3(4) . . . . ?
Fe1 N4 C29 C24 -4.4(4) . . . . ?
Fe1 N4 C29 C28 175.1(2) . . . . ?
Fe1 N4 C32 C31 -173.9(2) . . . . ?
O1 C1 C2 C3 179.7(3) . . . . ?
O1 C1 C6 C5 -179.3(3) . . . . ?
O1 C1 C6 C7 1.4(5) . . . . ?
O2 C17 C18 C19 176.8(3) . . . . ?
O2 C17 C22 C21 -176.2(3) . . . . ?
O2 C17 C22 C23 3.0(5) . . . . ?
N1 C8 C9 C10 178.9(3) . . . . ?
N1 C8 C13 N2 0.1(4) . . . . ?
N1 C8 C13 C12 -179.3(3) . . . . ?
N3 C24 C25 C26 178.4(3) . . . . ?
N3 C24 C29 N4 1.5(4) . . . . ?
N3 C24 C29 C28 -178.0(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C1 C6 C7 N1 4.8(5) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C2 C1 C6 C7 179.7(3) . . . . ?
C2 C3 C4 I1 178.0(3) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C3 C4 C5 C6 1.8(5) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C4 C5 C6 C7 178.8(3) . . . . ?
C5 C6 C7 N1 -174.4(3) . . . . ?
C6 C1 C2 C3 1.4(5) . . . . ?
C7 N1 C8 C9 0.6(5) . . . . ?
C7 N1 C8 C13 -179.6(3) . . . . ?
C8 N1 C7 C6 175.4(3) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C9 C8 C13 N2 179.9(3) . . . . ?
C9 C8 C13 C12 0.5(5) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C10 C11 C12 C14 -179.1(3) . . . . ?
C11 C12 C13 N2 -179.3(3) . . . . ?
C11 C12 C13 C8 0.1(5) . . . . ?
C11 C12 C14 C15 -179.6(3) . . . . ?
C12 C14 C15 C16 -1.6(5) . . . . ?
C13 N2 C16 C15 0.8(5) . . . . ?
C13 C8 C9 C10 -0.9(5) . . . . ?
C13 C12 C14 C15 1.6(5) . . . . ?
C14 C12 C13 N2 -0.4(5) . . . . ?
C14 C12 C13 C8 179.0(3) . . . . ?
C14 C15 C16 N2 0.4(5) . . . . ?
C16 N2 C13 C8 179.8(3) . . . . ?
C16 N2 C13 C12 -0.8(5) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C17 C22 C23 N3 3.7(5) . . . . ?
C18 C17 C22 C21 1.7(5) . . . . ?
C18 C17 C22 C23 -179.1(3) . . . . ?
C18 C19 C20 I2 -179.2(3) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C20 C21 C22 C17 -1.6(5) . . . . ?
C20 C21 C22 C23 179.2(3) . . . . ?
C21 C22 C23 N3 -177.1(3) . . . . ?
C22 C17 C18 C19 -1.2(5) . . . . ?
C23 N3 C24 C25 4.3(5) . . . . ?
C23 N3 C24 C29 -176.7(3) . . . . ?
C24 N3 C23 C22 176.3(3) . . . . ?
C24 C25 C26 C27 -0.1(5) . . . . ?
C25 C24 C29 N4 -179.5(3) . . . . ?
C25 C24 C29 C28 1.0(5) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C26 C27 C28 C30 -179.3(3) . . . . ?
C27 C28 C29 N4 179.7(3) . . . . ?
C27 C28 C29 C24 -0.9(5) . . . . ?
C27 C28 C30 C31 -179.6(3) . . . . ?
C28 C30 C31 C32 -0.5(5) . . . . ?
C29 N4 C32 C31 0.4(5) . . . . ?
C29 C24 C25 C26 -0.5(5) . . . . ?
C29 C28 C30 C31 0.9(5) . . . . ?
C30 C28 C29 N4 -0.8(5) . . . . ?
C30 C28 C29 C24 178.7(3) . . . . ?
C30 C31 C32 N4 -0.2(5) . . . . ?
C32 N4 C29 C24 -179.3(3) . . . . ?
C32 N4 C29 C28 0.1(5) . . . . ?

_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 1.062
_oxdiff_exptl_absorpt_empirical_full_min 0.954

#===END
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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_FeqsalDark10K
_database_code_depnum_ccdc_archive 'CCDC 2220043'
loop_
_audit_author_name
_audit_author_address
'David J. Harding and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Fe I2 N4 O2, 2(C H4 O), N O3'
_chemical_formula_sum            'C34 H28 Fe I2 N5 O7'
_chemical_formula_weight         928.26
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C34 H28 Fe I2 N5 O7'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.7132(2)
_cell_length_b                   13.7693(2)
_cell_length_c                   19.9776(3)
_cell_angle_alpha                91.9450(10)
_cell_angle_beta                 107.6440(10)
_cell_angle_gamma                100.0190(10)
_cell_volume                     3267.76(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32302
_cell_measurement_temperature    10.0
_cell_measurement_theta_max      32.1180
_cell_measurement_theta_min      3.0290
_shelx_estimated_absorpt_T_max   0.633
_shelx_estimated_absorpt_T_min   0.468
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -16 -14 0.1039
-1 16 14 0.1090
13 10 -10 0.1436
-15 -6 16 0.1913
0 -12 22 0.1232
-5 12 -19 0.1081
17 -5 0 0.0873
-15 8 -6 0.1500
13 6 6 0.1053
-2 2 27 0.1412
-7 -5 -18 0.1422
-6 15 -15 0.1058
-16 10 15 0.1965
-1 19 -3 0.1222
-1 -13 -18 0.1021
0 -16 16 0.0995
-4 17 -13 0.1024
-16 11 3 0.1614
8 -17 9 0.1086
-1 -17 15 0.0894
17 -9 -8 0.1151

_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.209
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.8114 -15.5845 -14.1132 0.9958 -0.0254 -0.0881
-0.6357 15.6239 13.8981 -0.9947 0.0254 0.0995
13.1297 10.4696 -9.8105 -0.3924 0.0120 0.9197
-15.0137 -5.9190 16.2552 0.0683 -0.0039 -0.9977
-0.2081 -11.9219 22.4956 -0.0226 -0.8489 -0.5281
-5.3507 11.8647 -19.3591 0.0251 0.9712 0.2370
17.0551 -4.9293 -0.0399 -0.0173 -0.7407 0.6716
-15.1084 7.6551 -6.1384 0.0216 0.8916 -0.4522
13.1408 6.1408 6.2332 -0.5899 -0.5029 0.6317
-2.0814 1.5599 27.3346 -0.6921 -0.5934 -0.4109
-7.4256 -4.7993 -18.3877 0.7457 0.6375 -0.1938
-6.3503 14.6381 -15.1947 -0.1801 0.9645 0.1932
-15.8004 9.8997 14.7237 -0.5640 0.4301 -0.7049
-1.4843 19.3181 -2.7244 -0.7448 0.5713 0.3448
-0.6484 -12.8344 -17.6381 0.9816 0.1830 -0.0553
0.0383 -16.4156 15.8219 0.3266 -0.7894 -0.5198
-3.7679 16.9554 -13.2298 -0.3614 0.8722 0.3296
-16.0666 11.0381 2.7518 -0.3233 0.7754 -0.5424
8.4599 -16.5070 8.8800 0.3829 -0.9222 -0.0544
-1.4623 -16.8068 14.7084 0.3903 -0.7144 -0.5808
17.1702 -8.6979 -8.1511 0.3369 -0.6225 0.7064

_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52595
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.108
_diffrn_ambient_temperature      10.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  95.00   1.00    2.50    --   30.28 -19.00 -30.00   59
  2  ω     26.00  75.00   1.00    2.50    --   30.28 -99.00-180.00   49
  3  ω    -24.00   3.00   1.00    2.50    --   30.28 -99.00-180.00   27
  4  ω    -26.00  61.00   1.00    2.50    --   30.28 -38.00-180.00   87
  5  ω     -3.00  96.00   1.00    2.50    --   30.28  77.00-150.00   99
  6  ω     42.00 108.00   1.00    2.50    --   30.28 178.00-120.00   66
  7  ω      1.00  93.00   1.00    2.50    --   30.28  77.00 -60.00   92
  8  ω     -1.00 104.00   1.00    2.50    --   30.28  38.00 150.00  105
  9  ω    -17.00  60.00   1.00    2.50    --   30.28 -77.00  30.00   77
 10  ω    -45.00   2.00   1.00    2.50    --   30.28 -19.00 -30.00   47
 11  ω    -99.00  -5.00   1.00    2.50    --  -28.56 -57.00   0.00   94
 12  ω    -33.00  -1.00   1.00    2.50    --   30.28 130.00   2.10   32
 13  ω   -111.00 -32.00   1.00    2.50    --  -28.56 178.00-150.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0134850000
_diffrn_orient_matrix_UB_12      -0.0429589000
_diffrn_orient_matrix_UB_13      -0.0238954000
_diffrn_orient_matrix_UB_21      -0.0368141000
_diffrn_orient_matrix_UB_22      0.0231039000
_diffrn_orient_matrix_UB_23      -0.0258320000
_diffrn_orient_matrix_UB_31      0.0449870000
_diffrn_orient_matrix_UB_32      0.0195116000
_diffrn_orient_matrix_UB_33      -0.0127187000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12588
_reflns_number_total             14257
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.914
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.120
_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     931
_refine_ls_number_reflns         14257
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.101
_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)+(0.0323P)²+6.2162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0728
_refine_special_details          
;
Intemediate phase with high spin/low spin state order in 1:1 ratio at 10K. 
Cell parameters show cell doubling in comaprison with the cell of pure HS (or pure LS) state.
;
_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
2. Restrained distances
 I1A-C4
 2.09 with sigma of 0.005
 I4-C52 = I2A_$1-C20_$1 = I2_$1-C20_$1 = I1_$1-C4_$1
 2.09 with sigma of 0.01
 I3A-C36
 2.09 with sigma of 0.001
 I3-C36 = I4A-C52
 2.09 with sigma of 0.001
 I2A-C21
 2.95 with sigma of 0.01
 C19-I2A
 2.95 with sigma of 0.01
 I4A-C51
 2.95 with sigma of 0.01
 I4A-C53
 2.95 with sigma of 0.01
 I3A-C37
 2.95 with sigma of 0.01
 I3A-C35
 2.95 with sigma of 0.005
 I3-C35
 2.95 with sigma of 0.01
3. Restrained planarity
 I3A, C37, C36, C38, C35
 with sigma of 0.025
4. Uiso/Uaniso restraints and constraints
I1A \\sim I1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
I4A \\sim I4: within 2A with sigma of 0.0001 and sigma for terminal atoms of
0.0002
I2A \\sim I2: within 2A with sigma of 0.0001 and sigma for terminal atoms of
0.0002
I3 \\sim I3A: within 2A with sigma of 0.0005 and sigma for terminal atoms of
0.001
Uanis(I4A) \\sim Ueq, Uanis(I2A) \\sim Ueq, Uanis(I1A) \\sim Ueq, Uanis(I4)
\\sim Ueq, Uanis(I2) \\sim Ueq, Uanis(I1) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(I3) \\sim Ueq, Uanis(I3A) \\sim Ueq: with sigma of 0.0005 and sigma for
terminal atoms of 0.001
5. Others
 Sof(I4)=1-FVAR(1)
 Sof(I4A)=FVAR(1)
 Sof(I2A)=1-FVAR(2)
 Sof(I2)=FVAR(2)
 Sof(I1)=1-FVAR(3)
 Sof(I1A)=FVAR(3)
 Sof(I3A)=1-FVAR(4)
 Sof(I3)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C62(H62), C64(H64), C37(H37), C39(H39), C46(H46), C50(H50), C31(H31),
 C15(H15), C58(H58), C57(H57), C7(H7), C41(H41), C26(H26), C59(H59), C5(H5),
 C3(H3), C2(H2), C16(H16), C27(H27), C19(H19), C25(H25), C53(H53), C63(H63),
 C35(H35), C43(H43), C51(H51), C47(H47), C55(H55), C34(H34), C23(H23), C9(H9),
 C42(H42), C30(H30), C11(H11), C32(H32), C10(H10), C18(H18), C14(H14), C21(H21),
  C48(H48)
6.b Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C67(H67A,H67B,H67C), C66(H66A,H66B,H66C), C65(H65A,H65B,
 H65C)
6.c Idealised tetrahedral OH refined as rotating group:
 O8(H8), O14(H14A), O13(H13), O9(H9A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
I3 I 0.0680(2) 0.8536(2) 0.81434(11) 0.0043(3) Uani 0.556(17) 1 d D U P A 14
I1A I 0.0987(9) 0.3763(9) 1.3085(4) 0.0176(10) Uani 0.178(18) 1 d D U P B 12
I2A I 0.5424(6) 0.8470(5) 0.8652(5) 0.0083(3) Uani 0.27(3) 1 d D U P C 9
I4A I 0.5566(4) 1.3554(4) 0.3610(3) 0.0084(3) Uani 0.174(14) 1 d D U P D 6
I1 I 0.1143(2) 0.38708(16) 1.31368(8) 0.0079(2) Uani 0.822(18) 1 d D U P B 11
I4 I 0.56721(14) 1.34229(15) 0.35477(8) 0.0077(2) Uani 0.826(14) 1 d D U P D 5
I3A I 0.0805(3) 0.8640(3) 0.81921(14) 0.0172(5) Uani 0.444(17) 1 d D U P A 13
I2 I 0.5420(2) 0.8579(4) 0.86910(19) 0.0079(3) Uani 0.73(3) 1 d D U P C 10
Fe2 Fe 0.20742(3) 0.90932(3) 0.46706(2) 0.00593(9) Uani 1 1 d . . . . .
Fe1 Fe 0.20245(3) 0.39767(3) 0.95554(2) 0.00487(9) Uani 1 1 d . . . . .
O8 O 0.5769(2) 0.06018(19) 0.71294(12) 0.0189(5) Uani 1 1 d . . . . .
H8 H 0.620156 0.024657 0.735712 0.028 Uiso 1 1 calc GR . . . .
O14 O 0.71280(19) 0.96063(17) 0.80516(12) 0.0144(5) Uani 1 1 d . . . . .
H14A H 0.759367 0.996924 0.839863 0.022 Uiso 1 1 calc GR . . . .
O4 O 0.22955(18) 1.04885(16) 0.45846(11) 0.0095(4) Uani 1 1 d . . . . .
O10 O 0.88303(18) 0.58988(17) 0.41633(11) 0.0116(5) Uani 1 1 d . . . . .
O13 O 0.73465(19) 0.46401(17) 0.30416(12) 0.0136(5) Uani 1 1 d . . . . .
H13 H 0.775174 0.496599 0.342298 0.020 Uiso 1 1 calc GR . . . .
O3 O 0.26940(17) 0.92152(17) 0.56765(11) 0.0114(5) Uani 1 1 d . . . . .
O11 O 0.89726(18) 0.67274(17) 0.51440(11) 0.0120(5) Uani 1 1 d . . . . .
O7 O 0.87550(18) 0.08237(17) 0.91233(12) 0.0121(5) Uani 1 1 d . . . . .
O5 O 0.90146(18) 0.17441(17) 1.00839(11) 0.0116(5) Uani 1 1 d . . . . .
O6 O 0.73244(18) 0.12565(18) 0.93522(12) 0.0156(5) Uani 1 1 d . . . . .
O1 O 0.28518(17) 0.41310(16) 1.05223(11) 0.0081(4) Uani 1 1 d . . . . .
O12 O 0.73423(18) 0.62867(18) 0.43374(13) 0.0161(5) Uani 1 1 d . . . . .
O9 O 0.41033(19) 0.44030(18) 0.78665(12) 0.0143(5) Uani 1 1 d . . . . .
H9A H 0.367436 0.475470 0.763062 0.021 Uiso 1 1 calc GR . . . .
O2 O 0.20291(17) 0.53412(16) 0.95043(11) 0.0074(4) Uani 1 1 d . . . . .
N7 N 0.3520(2) 0.90410(19) 0.43798(13) 0.0065(5) Uani 1 1 d . . . . .
N6 N 0.0998(2) 0.88725(19) 0.35931(13) 0.0079(5) Uani 1 1 d . . . . .
N9 N 0.8357(2) 0.12832(19) 0.95201(13) 0.0079(5) Uani 1 1 d . . . . .
N3 N 0.3438(2) 0.40308(19) 0.93535(13) 0.0065(5) Uani 1 1 d . . . . .
N10 N 0.8373(2) 0.63117(19) 0.45482(13) 0.0077(5) Uani 1 1 d . . . . .
N4 N 0.2047(2) 0.25444(19) 0.95597(13) 0.0071(5) Uani 1 1 d . . . . .
N2 N 0.1092(2) 0.37586(18) 0.85461(13) 0.0062(5) Uani 1 1 d . . . . .
N5 N 0.0460(2) 0.88590(18) 0.47792(13) 0.0062(5) Uani 1 1 d . . . . .
N8 N 0.2125(2) 0.75537(19) 0.46414(13) 0.0076(5) Uani 1 1 d . . . . .
N1 N 0.0566(2) 0.38455(18) 0.97071(13) 0.0064(5) Uani 1 1 d . . . . .
C56 C 0.3799(2) 0.8093(2) 0.43368(15) 0.0076(6) Uani 1 1 d . . . . .
C20 C 0.4332(2) 0.7487(2) 0.90117(15) 0.0087(6) Uani 1 1 d D . . . .
C62 C 0.1398(2) 0.6838(2) 0.47815(16) 0.0091(6) Uani 1 1 d . . . . .
H62 H 0.076616 0.700654 0.488407 0.011 Uiso 1 1 calc R . . . .
C64 C 0.2423(3) 0.5589(2) 0.46408(16) 0.0105(6) Uani 1 1 d . . . . .
H64 H 0.252439 0.492196 0.465276 0.013 Uiso 1 1 calc R . . . .
C37 C 0.0633(3) 0.8714(2) 0.66372(15) 0.0098(6) Uani 1 1 d D . . . .
H37 H -0.015634 0.859928 0.655584 0.012 Uiso 1 1 calc R . . . .
C4 C 0.1667(3) 0.3956(2) 1.22471(15) 0.0090(6) Uani 1 1 d D . . . .
C39 C 0.0247(3) 0.8801(2) 0.53793(16) 0.0084(6) Uani 1 1 d . . . . .
H39 H -0.051922 0.872171 0.536064 0.010 Uiso 1 1 calc R . . . .
C36 C 0.1348(2) 0.87501(19) 0.73081(11) 0.0111(6) Uani 1 1 d D . . . .
C8 C -0.0359(2) 0.3710(2) 0.90726(15) 0.0073(6) Uani 1 1 d . . . . .
C68 C 0.7606(3) 0.8801(3) 0.78848(19) 0.0184(7) Uani 1 1 d . . . . .
H68A H 0.701290 0.829479 0.756339 0.028 Uiso 1 1 calc GR . . . .
H68B H 0.796085 0.851366 0.831883 0.028 Uiso 1 1 calc GR . . . .
H68C H 0.817279 0.904296 0.765769 0.028 Uiso 1 1 calc GR . . . .
C38 C 0.1061(2) 0.8845(2) 0.60608(16) 0.0082(6) Uani 1 1 d . . . . .
C46 C 0.1324(3) 0.8906(2) 0.30231(16) 0.0100(6) Uani 1 1 d . . . . .
H46 H 0.210239 0.896810 0.307976 0.012 Uiso 1 1 calc R . . . .
C50 C 0.2894(3) 1.2085(2) 0.42924(16) 0.0113(6) Uani 1 1 d . . . . .
H50 H 0.228915 1.230270 0.439907 0.014 Uiso 1 1 calc R . . . .
C31 C 0.1450(3) 0.0837(2) 0.97039(16) 0.0092(6) Uani 1 1 d . . . . .
H31 H 0.090764 0.034449 0.980201 0.011 Uiso 1 1 calc R . . . .
C15 C 0.0679(3) 0.3635(2) 0.72907(16) 0.0088(6) Uani 1 1 d . . . . .
H15 H 0.094961 0.361959 0.689726 0.011 Uiso 1 1 calc R . . . .
C58 C 0.4898(3) 0.6889(2) 0.41651(16) 0.0105(6) Uani 1 1 d . . . . .
H58 H 0.553887 0.675252 0.405704 0.013 Uiso 1 1 calc R . . . .
C45 C -0.0125(2) 0.8776(2) 0.35149(15) 0.0070(6) Uani 1 1 d . . . . .
C57 C 0.4714(3) 0.7866(2) 0.41737(16) 0.0094(6) Uani 1 1 d . . . . .
H57 H 0.522604 0.837753 0.406577 0.011 Uiso 1 1 calc R . . . .
C7 C 0.0399(2) 0.3875(2) 1.03139(16) 0.0076(6) Uani 1 1 d . . . . .
H7 H -0.035146 0.384195 1.031906 0.009 Uiso 1 1 calc R . . . .
C41 C -0.1580(3) 0.8631(2) 0.40738(16) 0.0101(6) Uani 1 1 d . . . . .
H41 H -0.180895 0.860197 0.448437 0.012 Uiso 1 1 calc R . . . .
C17 C 0.2806(2) 0.6001(2) 0.93658(15) 0.0076(6) Uani 1 1 d . . . . .
C49 C 0.3016(2) 1.1093(2) 0.43628(15) 0.0082(6) Uani 1 1 d . . . . .
C33 C 0.2245(3) 0.9035(2) 0.61829(16) 0.0095(6) Uani 1 1 d . . . . .
C67 C 0.7920(3) 0.3925(3) 0.2854(2) 0.0195(7) Uani 1 1 d . . . . .
H67A H 0.820860 0.356057 0.326184 0.029 Uiso 1 1 calc GR . . . .
H67B H 0.854779 0.426095 0.270723 0.029 Uiso 1 1 calc GR . . . .
H67C H 0.739708 0.346121 0.246435 0.029 Uiso 1 1 calc GR . . . .
C26 C 0.4889(3) 0.1924(2) 0.91534(16) 0.0111(6) Uani 1 1 d . . . . .
H26 H 0.554653 0.179824 0.906184 0.013 Uiso 1 1 calc R . . . .
C66 C 0.4424(3) 0.3800(3) 0.74053(18) 0.0153(7) Uani 1 1 d . . . . .
H66A H 0.463351 0.321194 0.763381 0.023 Uiso 1 1 calc GR . . . .
H66B H 0.506793 0.417400 0.729214 0.023 Uiso 1 1 calc GR . . . .
H66C H 0.379280 0.359462 0.697043 0.023 Uiso 1 1 calc GR . . . .
C59 C 0.4168(3) 0.6127(2) 0.43102(16) 0.0106(6) Uani 1 1 d . . . . .
H59 H 0.430554 0.547042 0.430133 0.013 Uiso 1 1 calc R . . . .
C5 C 0.0902(3) 0.3901(2) 1.15818(16) 0.0089(6) Uani 1 1 d . . . . .
H5 H 0.012314 0.382816 1.152845 0.011 Uiso 1 1 calc R . . . .
C29 C 0.2980(2) 0.2303(2) 0.94278(15) 0.0074(6) Uani 1 1 d . . . . .
C52 C 0.4530(2) 1.2430(2) 0.39171(16) 0.0113(6) Uani 1 1 d D . . . .
C3 C 0.2821(3) 0.4074(2) 1.23195(16) 0.0106(6) Uani 1 1 d . . . . .
H3 H 0.335276 0.411517 1.277646 0.013 Uiso 1 1 calc R . . . .
C61 C 0.3034(2) 0.7306(2) 0.44858(15) 0.0072(6) Uani 1 1 d . . . . .
C2 C 0.3191(3) 0.4132(2) 1.17412(16) 0.0106(6) Uani 1 1 d . . . . .
H2 H 0.397429 0.421627 1.180657 0.013 Uiso 1 1 calc R . . . .
C16 C -0.0445(3) 0.3565(2) 0.71918(16) 0.0096(6) Uani 1 1 d . . . . .
H16 H -0.095884 0.350886 0.672762 0.012 Uiso 1 1 calc R . . . .
C27 C 0.4147(3) 0.1151(2) 0.92762(16) 0.0104(6) Uani 1 1 d . . . . .
H27 H 0.429214 0.049726 0.926463 0.012 Uiso 1 1 calc R . . . .
C19 C 0.3400(2) 0.7722(2) 0.91625(16) 0.0103(6) Uani 1 1 d D . . . .
H19 H 0.327619 0.838327 0.914530 0.012 Uiso 1 1 calc R . . . .
C54 C 0.3939(2) 1.0791(2) 0.42068(15) 0.0085(6) Uani 1 1 d . . . . .
C24 C 0.3750(2) 0.3098(2) 0.93066(15) 0.0072(6) Uani 1 1 d . . . . .
C22 C 0.3788(2) 0.5789(2) 0.92443(15) 0.0077(6) Uani 1 1 d . . . . .
C28 C 0.3170(3) 0.1325(2) 0.94196(15) 0.0090(6) Uani 1 1 d . . . . .
C25 C 0.4690(2) 0.2899(2) 0.91610(16) 0.0092(6) Uani 1 1 d . . . . .
H25 H 0.520436 0.342143 0.906565 0.011 Uiso 1 1 calc R . . . .
C53 C 0.4697(2) 1.1493(2) 0.39835(16) 0.0098(6) Uani 1 1 d D . . . .
H53 H 0.531839 1.130152 0.388149 0.012 Uiso 1 1 calc R . . . .
C63 C 0.1521(3) 0.5844(2) 0.47849(16) 0.0103(6) Uani 1 1 d . . . . .
H63 H 0.098028 0.535342 0.488677 0.012 Uiso 1 1 calc R . . . .
C35 C 0.2504(2) 0.8897(2) 0.74334(15) 0.0114(6) Uani 1 1 d D . . . .
H35 H 0.299194 0.889790 0.789975 0.014 Uiso 1 1 calc R . . . .
C43 C -0.2090(3) 0.8597(2) 0.27988(17) 0.0111(6) Uani 1 1 d . . . . .
H43 H -0.265147 0.854949 0.235270 0.013 Uiso 1 1 calc R . . . .
C60 C 0.3212(3) 0.6323(2) 0.44728(15) 0.0093(6) Uani 1 1 d . . . . .
C44 C -0.0939(3) 0.8712(2) 0.28423(16) 0.0083(6) Uani 1 1 d . . . . .
C51 C 0.3641(3) 1.2747(2) 0.40710(16) 0.0120(6) Uani 1 1 d D . . . .
H51 H 0.354737 1.341410 0.402411 0.014 Uiso 1 1 calc R . . . .
C47 C 0.0566(3) 0.8855(2) 0.23357(16) 0.0114(6) Uani 1 1 d . . . . .
H47 H 0.083083 0.888500 0.193913 0.014 Uiso 1 1 calc R . . . .
C6 C 0.1264(2) 0.3953(2) 1.09775(15) 0.0067(6) Uani 1 1 d . . . . .
C55 C 0.4155(2) 0.9808(2) 0.42440(15) 0.0075(6) Uani 1 1 d . . . . .
H55 H 0.482677 0.970319 0.416205 0.009 Uiso 1 1 calc R . . . .
C34 C 0.2950(3) 0.9043(2) 0.68833(17) 0.0119(6) Uani 1 1 d . . . . .
H34 H 0.374179 0.914930 0.697884 0.014 Uiso 1 1 calc R . . . .
C23 C 0.4072(2) 0.4828(2) 0.92607(15) 0.0083(6) Uani 1 1 d . . . . .
H23 H 0.477154 0.476819 0.919958 0.010 Uiso 1 1 calc R . . . .
C40 C -0.0451(2) 0.8748(2) 0.41335(15) 0.0070(6) Uani 1 1 d . . . . .
C9 C -0.1484(2) 0.3613(2) 0.90133(16) 0.0086(6) Uani 1 1 d . . . . .
H9 H -0.171114 0.362265 0.942438 0.010 Uiso 1 1 calc R . . . .
C13 C -0.0036(2) 0.3679(2) 0.84564(16) 0.0070(6) Uani 1 1 d . . . . .
C42 C -0.2387(3) 0.8556(2) 0.34029(17) 0.0117(6) Uani 1 1 d . . . . .
H42 H -0.315962 0.847381 0.336795 0.014 Uiso 1 1 calc R . . . .
C1 C 0.2428(2) 0.4067(2) 1.10466(16) 0.0078(6) Uani 1 1 d . . . . .
C65 C 0.5504(3) 0.1227(3) 0.76035(18) 0.0173(7) Uani 1 1 d . . . . .
H65A H 0.614193 0.139053 0.803907 0.026 Uiso 1 1 calc GR . . . .
H65B H 0.483998 0.088729 0.771253 0.026 Uiso 1 1 calc GR . . . .
H65C H 0.534742 0.183658 0.738846 0.026 Uiso 1 1 calc GR . . . .
C30 C 0.1311(2) 0.1828(2) 0.96907(15) 0.0078(6) Uani 1 1 d . . . . .
H30 H 0.066579 0.199137 0.977874 0.009 Uiso 1 1 calc R . . . .
C11 C -0.1992(3) 0.3486(2) 0.77350(16) 0.0101(6) Uani 1 1 d . . . . .
H11 H -0.255317 0.341591 0.728683 0.012 Uiso 1 1 calc R . . . .
C32 C 0.2370(3) 0.0585(2) 0.95748(16) 0.0099(6) Uani 1 1 d . . . . .
H32 H 0.247371 -0.008159 0.958881 0.012 Uiso 1 1 calc R . . . .
C10 C -0.2290(3) 0.3501(2) 0.83413(16) 0.0106(6) Uani 1 1 d . . . . .
H10 H -0.306215 0.343371 0.830485 0.013 Uiso 1 1 calc R . . . .
C18 C 0.2649(2) 0.6992(2) 0.93384(15) 0.0083(6) Uani 1 1 d . . . . .
H18 H 0.201925 0.716368 0.944200 0.010 Uiso 1 1 calc R . . . .
C14 C 0.1432(2) 0.3732(2) 0.79840(15) 0.0074(6) Uani 1 1 d . . . . .
H14 H 0.221179 0.377929 0.804878 0.009 Uiso 1 1 calc R . . . .
C21 C 0.4543(2) 0.6548(2) 0.90672(16) 0.0089(6) Uani 1 1 d D . . . .
H21 H 0.520058 0.640111 0.898681 0.011 Uiso 1 1 calc R . . . .
C12 C -0.0846(2) 0.3576(2) 0.77821(16) 0.0081(6) Uani 1 1 d . . . . .
C48 C -0.0557(3) 0.8761(2) 0.22486(16) 0.0109(6) Uani 1 1 d . . . . .
H48 H -0.107947 0.872837 0.178925 0.013 Uiso 1 1 calc R . . . .


_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
I3 C36 2.0969(10) . ?
I1A C4 2.110(5) . ?
I2A C20 2.072(6) . ?
I4A C52 2.0859(10) . ?
I1 C4 2.079(3) . ?
I4 C52 2.133(3) . ?
I3A C36 2.0828(10) . ?
I2 C20 2.113(4) . ?
Fe2 O4 1.914(2) . ?
Fe2 O3 1.913(2) . ?
Fe2 N7 2.100(2) . ?
Fe2 N6 2.150(3) . ?
Fe2 N5 2.100(2) . ?
Fe2 N8 2.131(3) . ?
Fe1 O1 1.883(2) . ?
Fe1 O2 1.884(2) . ?
Fe1 N3 1.947(2) . ?
Fe1 N4 1.978(3) . ?
Fe1 N2 1.987(2) . ?
Fe1 N1 1.947(2) . ?
O8 C65 1.410(4) . ?
O14 C68 1.429(4) . ?
O4 C49 1.317(4) . ?
O10 N10 1.268(3) . ?
O13 C67 1.425(4) . ?
O3 C33 1.315(4) . ?
O11 N10 1.256(3) . ?
O7 N9 1.267(3) . ?
O5 N9 1.252(3) . ?
O6 N9 1.246(3) . ?
O1 C1 1.315(4) . ?
O12 N10 1.242(3) . ?
O9 C66 1.414(4) . ?
O2 C17 1.321(4) . ?
N7 C56 1.418(4) . ?
N7 C55 1.303(4) . ?
N6 C46 1.324(4) . ?
N6 C45 1.370(4) . ?
N3 C24 1.417(4) . ?
N3 C23 1.298(4) . ?
N4 C29 1.381(4) . ?
N4 C30 1.327(4) . ?
N2 C13 1.376(4) . ?
N2 C14 1.321(4) . ?
N5 C39 1.309(4) . ?
N5 C40 1.431(4) . ?
N8 C62 1.327(4) . ?
N8 C61 1.376(4) . ?
N1 C8 1.424(4) . ?
N1 C7 1.293(4) . ?
C56 C57 1.380(4) . ?
C56 C61 1.428(4) . ?
C20 C19 1.394(4) . ?
C20 C21 1.368(4) . ?
C62 C63 1.406(4) . ?
C64 C63 1.361(4) . ?
C64 C60 1.418(4) . ?
C37 C36 1.366(4) . ?
C37 C38 1.419(4) . ?
C4 C5 1.379(4) . ?
C4 C3 1.409(4) . ?
C39 C38 1.431(4) . ?
C36 C35 1.390(4) . ?
C8 C9 1.381(4) . ?
C8 C13 1.412(4) . ?
C38 C33 1.425(4) . ?
C46 C47 1.410(4) . ?
C50 C49 1.409(4) . ?
C50 C51 1.381(4) . ?
C31 C30 1.407(4) . ?
C31 C32 1.368(4) . ?
C15 C16 1.368(4) . ?
C15 C14 1.411(4) . ?
C58 C57 1.406(4) . ?
C58 C59 1.375(4) . ?
C45 C44 1.415(4) . ?
C45 C40 1.417(4) . ?
C7 C6 1.430(4) . ?
C41 C40 1.384(4) . ?
C41 C42 1.407(4) . ?
C17 C22 1.418(4) . ?
C17 C18 1.414(4) . ?
C49 C54 1.424(4) . ?
C33 C34 1.413(4) . ?
C26 C27 1.375(5) . ?
C26 C25 1.410(4) . ?
C59 C60 1.416(4) . ?
C5 C6 1.416(4) . ?
C29 C24 1.416(4) . ?
C29 C28 1.409(4) . ?
C52 C53 1.348(4) . ?
C52 C51 1.392(4) . ?
C3 C2 1.373(4) . ?
C61 C60 1.412(4) . ?
C2 C1 1.421(4) . ?
C16 C12 1.420(4) . ?
C27 C28 1.414(4) . ?
C19 C18 1.392(4) . ?
C54 C53 1.424(4) . ?
C54 C55 1.428(4) . ?
C24 C25 1.381(4) . ?
C22 C23 1.431(4) . ?
C22 C21 1.421(4) . ?
C28 C32 1.421(4) . ?
C35 C34 1.386(4) . ?
C43 C44 1.419(4) . ?
C43 C42 1.369(4) . ?
C44 C48 1.411(4) . ?
C47 C48 1.367(4) . ?
C6 C1 1.423(4) . ?
C9 C10 1.405(4) . ?
C13 C12 1.411(4) . ?
C11 C10 1.375(4) . ?
C11 C12 1.414(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Fe2 N7 89.27(9) . . ?
O4 Fe2 N6 88.27(10) . . ?
O4 Fe2 N5 99.65(9) . . ?
O4 Fe2 N8 166.23(9) . . ?
O3 Fe2 O4 95.21(10) . . ?
O3 Fe2 N7 100.73(9) . . ?
O3 Fe2 N6 166.14(9) . . ?
O3 Fe2 N5 88.75(9) . . ?
O3 Fe2 N8 90.20(10) . . ?
N7 Fe2 N6 92.71(10) . . ?
N7 Fe2 N8 77.27(10) . . ?
N5 Fe2 N7 166.39(10) . . ?
N5 Fe2 N6 77.43(10) . . ?
N5 Fe2 N8 93.10(10) . . ?
N8 Fe2 N6 89.47(10) . . ?
O1 Fe1 O2 93.70(9) . . ?
O1 Fe1 N3 88.11(10) . . ?
O1 Fe1 N4 88.50(10) . . ?
O1 Fe1 N2 176.97(10) . . ?
O1 Fe1 N1 94.74(10) . . ?
O2 Fe1 N3 94.90(10) . . ?
O2 Fe1 N4 176.69(10) . . ?
O2 Fe1 N2 88.21(10) . . ?
O2 Fe1 N1 87.70(10) . . ?
N3 Fe1 N4 82.70(10) . . ?
N3 Fe1 N2 94.07(10) . . ?
N3 Fe1 N1 176.02(11) . . ?
N4 Fe1 N2 89.69(10) . . ?
N1 Fe1 N4 94.58(10) . . ?
N1 Fe1 N2 82.98(10) . . ?
C49 O4 Fe2 132.6(2) . . ?
C33 O3 Fe2 132.8(2) . . ?
C1 O1 Fe1 125.96(19) . . ?
C17 O2 Fe1 126.15(19) . . ?
C56 N7 Fe2 115.95(19) . . ?
C55 N7 Fe2 124.6(2) . . ?
C55 N7 C56 119.5(3) . . ?
C46 N6 Fe2 126.5(2) . . ?
C46 N6 C45 118.9(3) . . ?
C45 N6 Fe2 114.34(19) . . ?
O5 N9 O7 118.8(2) . . ?
O6 N9 O7 120.0(2) . . ?
O6 N9 O5 121.2(3) . . ?
C24 N3 Fe1 114.28(19) . . ?
C23 N3 Fe1 125.5(2) . . ?
C23 N3 C24 120.2(3) . . ?
O11 N10 O10 119.1(2) . . ?
O12 N10 O10 119.9(2) . . ?
O12 N10 O11 121.1(3) . . ?
C29 N4 Fe1 113.2(2) . . ?
C30 N4 Fe1 128.2(2) . . ?
C30 N4 C29 118.6(3) . . ?
C13 N2 Fe1 112.51(19) . . ?
C14 N2 Fe1 128.3(2) . . ?
C14 N2 C13 119.1(3) . . ?
C39 N5 Fe2 125.0(2) . . ?
C39 N5 C40 119.7(3) . . ?
C40 N5 Fe2 115.36(19) . . ?
C62 N8 Fe2 126.4(2) . . ?
C62 N8 C61 118.4(3) . . ?
C61 N8 Fe2 115.2(2) . . ?
C8 N1 Fe1 113.89(19) . . ?
C7 N1 Fe1 125.7(2) . . ?
C7 N1 C8 120.4(3) . . ?
N7 C56 C61 114.5(3) . . ?
C57 C56 N7 127.2(3) . . ?
C57 C56 C61 118.3(3) . . ?
C19 C20 I2A 124.0(3) . . ?
C19 C20 I2 120.1(3) . . ?
C21 C20 I2A 115.8(3) . . ?
C21 C20 I2 119.7(3) . . ?
C21 C20 C19 120.2(3) . . ?
N8 C62 C63 123.0(3) . . ?
C63 C64 C60 119.9(3) . . ?
C36 C37 C38 120.5(3) . . ?
C5 C4 I1A 116.1(4) . . ?
C5 C4 I1 121.0(2) . . ?
C5 C4 C3 119.0(3) . . ?
C3 C4 I1A 124.7(4) . . ?
C3 C4 I1 119.9(2) . . ?
N5 C39 C38 126.0(3) . . ?
C37 C36 I3 119.2(2) . . ?
C37 C36 I3A 123.2(2) . . ?
C37 C36 C35 120.40(18) . . ?
C35 C36 I3 120.3(2) . . ?
C35 C36 I3A 116.3(2) . . ?
C9 C8 N1 127.1(3) . . ?
C9 C8 C13 119.5(3) . . ?
C13 C8 N1 113.4(3) . . ?
C37 C38 C39 116.4(3) . . ?
C37 C38 C33 119.9(3) . . ?
C33 C38 C39 123.8(3) . . ?
N6 C46 C47 122.9(3) . . ?
C51 C50 C49 121.1(3) . . ?
C32 C31 C30 119.8(3) . . ?
C16 C15 C14 119.3(3) . . ?
C59 C58 C57 121.2(3) . . ?
N6 C45 C44 121.7(3) . . ?
N6 C45 C40 117.8(3) . . ?
C44 C45 C40 120.6(3) . . ?
C56 C57 C58 120.9(3) . . ?
N1 C7 C6 124.6(3) . . ?
C40 C41 C42 119.8(3) . . ?
O2 C17 C22 124.9(3) . . ?
O2 C17 C18 117.7(3) . . ?
C18 C17 C22 117.4(3) . . ?
O4 C49 C50 119.2(3) . . ?
O4 C49 C54 122.6(3) . . ?
C50 C49 C54 118.2(3) . . ?
O3 C33 C38 122.7(3) . . ?
O3 C33 C34 119.7(3) . . ?
C34 C33 C38 117.6(3) . . ?
C27 C26 C25 121.1(3) . . ?
C58 C59 C60 119.8(3) . . ?
C4 C5 C6 120.8(3) . . ?
N4 C29 C24 116.2(3) . . ?
N4 C29 C28 122.4(3) . . ?
C28 C29 C24 121.4(3) . . ?
C53 C52 I4A 124.9(3) . . ?
C53 C52 I4 117.5(2) . . ?
C53 C52 C51 122.0(3) . . ?
C51 C52 I4A 113.1(3) . . ?
C51 C52 I4 120.5(2) . . ?
C2 C3 C4 121.2(3) . . ?
N8 C61 C56 117.0(3) . . ?
N8 C61 C60 122.1(3) . . ?
C60 C61 C56 120.9(3) . . ?
C3 C2 C1 121.5(3) . . ?
C15 C16 C12 120.1(3) . . ?
C26 C27 C28 120.2(3) . . ?
C18 C19 C20 120.2(3) . . ?
C49 C54 C55 124.2(3) . . ?
C53 C54 C49 119.4(3) . . ?
C53 C54 C55 116.4(3) . . ?
C29 C24 N3 113.5(3) . . ?
C25 C24 N3 127.7(3) . . ?
C25 C24 C29 118.8(3) . . ?
C17 C22 C23 124.1(3) . . ?
C17 C22 C21 120.2(3) . . ?
C21 C22 C23 115.7(3) . . ?
C29 C28 C27 118.3(3) . . ?
C29 C28 C32 117.1(3) . . ?
C27 C28 C32 124.6(3) . . ?
C24 C25 C26 120.2(3) . . ?
C52 C53 C54 119.8(3) . . ?
C64 C63 C62 119.3(3) . . ?
C34 C35 C36 120.5(3) . . ?
C42 C43 C44 119.7(3) . . ?
C59 C60 C64 123.9(3) . . ?
C61 C60 C64 117.3(3) . . ?
C61 C60 C59 118.8(3) . . ?
C45 C44 C43 118.7(3) . . ?
C48 C44 C45 117.7(3) . . ?
C48 C44 C43 123.6(3) . . ?
C50 C51 C52 119.5(3) . . ?
C48 C47 C46 119.0(3) . . ?
C5 C6 C7 116.1(3) . . ?
C5 C6 C1 120.5(3) . . ?
C1 C6 C7 123.4(3) . . ?
N7 C55 C54 126.2(3) . . ?
C35 C34 C33 121.1(3) . . ?
N3 C23 C22 124.4(3) . . ?
C45 C40 N5 114.8(3) . . ?
C41 C40 N5 125.8(3) . . ?
C41 C40 C45 119.4(3) . . ?
C8 C9 C10 119.6(3) . . ?
N2 C13 C8 117.1(3) . . ?
N2 C13 C12 122.1(3) . . ?
C12 C13 C8 120.8(3) . . ?
C43 C42 C41 121.9(3) . . ?
O1 C1 C2 117.6(3) . . ?
O1 C1 C6 125.3(3) . . ?
C2 C1 C6 117.1(3) . . ?
N4 C30 C31 122.4(3) . . ?
C10 C11 C12 119.6(3) . . ?
C31 C32 C28 119.7(3) . . ?
C11 C10 C9 121.8(3) . . ?
C19 C18 C17 121.3(3) . . ?
N2 C14 C15 122.4(3) . . ?
C20 C21 C22 120.5(3) . . ?
C13 C12 C16 117.0(3) . . ?
C13 C12 C11 118.6(3) . . ?
C11 C12 C16 124.4(3) . . ?
C47 C48 C44 119.9(3) . . ?

_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 1.044
_oxdiff_exptl_absorpt_empirical_full_min 0.967
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_rdt54e-150k-slowcool
_database_code_depnum_ccdc_archive 'CCDC 2220042'
loop_
_audit_author_name
_audit_author_address
'David J. Harding and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
_audit_creation_date             2020-04-21
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C16 H10 Fe0.5 I N2 O), 2(N0.5 O1.5), 4(C0.5 H2 O0.5)'
_chemical_formula_sum            'C34 H28 Fe I2 N5 O7'
_chemical_formula_weight         928.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H28FeI2N5O7
_chemical_oxdiff_usercomment     'From RT to 150K slow (10 K/h)'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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      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                   12.75940(10)
_cell_length_b                   13.8795(2)
_cell_length_c                   20.0074(3)
_cell_angle_alpha                91.9250(10)
_cell_angle_beta                 107.4830(10)
_cell_angle_gamma                99.8440(10)
_cell_volume                     3316.13(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34878
_cell_measurement_temperature    150.0(5)
_cell_measurement_theta_max      68.3220
_cell_measurement_theta_min      3.6800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.753
_exptl_absorpt_correction_T_max  0.112
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.76a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -3 -5 0.1868
-5 -1 -1 0.2613
-5 2 4 0.2674
-1 3 5 0.1851
1 3 5 0.2178
5 -1 -3 0.3940
0 -4 5 0.1112
1 5 -3 0.1684
0 2 -5 0.1632

_exptl_crystal_size_max          0.701
_exptl_crystal_size_mid          0.394
_exptl_crystal_size_min          0.317
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0002 -2.9971 -4.9986 -0.1215 -0.5324 -0.0754
-4.9916 -1.0060 -0.9942 -0.1248 -0.4253 0.5468
-4.9919 1.9911 4.0044 -0.0033 0.1071 0.6222
-0.9986 2.9957 4.9997 0.0963 0.4761 0.1884
0.9982 2.9985 4.9975 0.1466 0.5888 -0.0376
4.9916 -0.9921 -3.0048 0.0022 0.0366 -0.6040
0.0043 -3.9949 5.0009 0.5664 -0.1190 0.0213
0.9941 4.9954 -3.0024 -0.4799 0.3697 -0.1057
-0.0030 1.9972 -5.0002 -0.4393 -0.0671 -0.0368

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1407
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49547
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.553
_diffrn_reflns_theta_min         2.325
_diffrn_ambient_temperature      150.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -57.00   0.50    0.25    --  -40.91-157.00  21.00   94
  2  ω   -109.00 -24.00   0.50    0.25    --  -40.91 157.00  56.00  170
  3  ω    -85.00  -2.00   0.50    0.25    --  -40.91 119.00 -98.00  166
  4  ω      2.00  86.00   0.50    0.25    --   40.91-119.00 176.00  168
  5  ω     24.00 110.00   0.50    0.25    --   40.91-157.00  21.00  172
  6  ω     57.00 105.00   0.50    0.25    --   40.91 157.00  56.00   96
  7  ω     80.00 157.00   0.50    0.70    --   96.59 119.00 -98.00  154
  8  ω     32.00 133.00   0.50    0.70    --   96.59-157.00  21.00  202
  9  ω     33.00 109.00   0.50    0.70    --   96.59-119.00 176.00  152
 10  ω     56.00 157.00   0.50    0.70    --   96.59 157.00  56.00  202
 11  ω   -109.00 -32.00   0.50    0.25    --  -40.91 -25.00 150.00  154
 12  ω   -105.00 -29.00   0.50    0.25    --  -40.91 -37.00  30.00  152
 13  ω   -109.00 -32.00   0.50    0.25    --  -40.91 -25.00-180.00  154
 14  ω   -109.00 -32.00   0.50    0.25    --  -40.91 -25.00 -90.00  154
 15  ω    -61.00  23.00   0.50    0.25    --  -40.91  63.00-150.00  168
 16  ω   -104.00 -25.00   0.50    0.25    --  -40.91 -50.00-120.00  158
 17  ω    -41.00 -15.00   0.50    0.25    --  -40.91 -77.00 126.52   52
 18  ω     32.00 109.00   0.50    0.25    --   40.91  25.00 150.00  154
 19  ω     16.00  42.00   0.50    0.25    --   40.91  80.00  11.53   52
 20  ω     16.00  42.00   0.50    0.25    --   40.91  80.00-110.30   52
 21  ω     16.00  42.00   0.50    0.25    --   40.91  76.00 -81.64   52
 22  ω    -23.00  53.00   0.50    0.25    --   40.91 -37.00 -30.00  152
 23  ω    -23.00  53.00   0.50    0.25    --   40.91 -37.00-150.00  152
 24  ω     14.00  97.00   0.50    0.25    --   40.91-138.00-180.00  166
 25  ω     15.00  42.00   0.50    0.25    --   40.91  82.00  43.82   54
 26  ω    -27.00  50.00   0.50    0.25    --   40.91 -25.00  60.00  154
 27  ω     15.00  42.00   0.50    0.25    --   40.91  82.00  74.70   54
 28  ω     16.00  42.00   0.50    0.25    --   40.91  79.00-147.61   52
 29  ω     15.00  42.00   0.50    0.25    --   40.91  81.00   5.79   54
 30  ω     29.00 105.00   0.50    0.70    --   96.59 -25.00 -90.00  152
 31  ω     74.00 157.00   0.50    0.70    --   96.59  74.00 -53.04  166
 32  ω     31.00 124.00   0.50    0.70    --   96.59 -86.00 150.00  186
 33  ω     33.00 115.00   0.50    0.70    --   96.59 -59.00 -90.00  164
 34  ω     32.00 109.00   0.50    0.70    --   96.59-117.00  90.00  154
 35  ω     83.00 157.00   0.50    0.70    --   96.59  77.00-150.00  148
 36  ω     88.00 157.00   0.50    0.70    --   96.59  25.00-180.00  138
 37  ω     32.00 109.00   0.50    0.70    --   96.59-117.00 120.00  154
 38  ω     33.00 115.00   0.50    0.70    --   96.59 -59.00   0.00  164
 39  ω     75.00 157.00   0.50    0.70    --   96.59  68.00-120.00  164
 40  ω     81.00 157.00   0.50    0.70    --   96.59  50.00  90.00  152
 41  ω     84.00 157.00   0.50    0.70    --   96.59  42.00 120.00  146
 42  ω     75.00 157.00   0.50    0.70    --   96.59  68.00-180.00  164
 43  ω     27.00 105.00   0.50    0.70    --   96.59 -96.00 -60.00  156
 44  ω     33.00 115.00   0.50    0.70    --   96.59 -59.00 -30.00  164
 45  ω     33.00 126.00   0.50    0.70    --   96.59-144.00 -30.00  186
 46  ω     33.00 118.00   0.50    0.70    --   96.59 -68.00 150.00  170
 47  ω     33.00 126.00   0.50    0.70    --   96.59-144.00 -90.00  186
 48  ω     84.00 157.00   0.50    0.70    --   96.59  42.00 150.00  146
 49  ω     75.00 157.00   0.50    0.70    --   96.59  68.00 -90.00  164
 50  ω     32.00 109.00   0.50    0.70    --   96.59-117.00 150.00  154
 51  ω     34.00 113.00   0.50    0.70    --   96.59 -50.00 120.00  158
 52  ω     27.00 105.00   0.50    0.70    --   96.59 -96.00   0.00  156
 53  ω     83.00 157.00   0.50    0.70    --   96.59  77.00 150.00  148
 54  ω     33.00 109.00   0.50    0.70    --   96.59-117.00 -30.00  152
 55  ω     89.00 144.00   0.50    0.70    --   96.59  66.00-162.16  110
;
_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      0.0253758000
_diffrn_orient_matrix_UB_12      -0.0635999000
_diffrn_orient_matrix_UB_13      0.0624361000
_diffrn_orient_matrix_UB_21      0.0563310000
_diffrn_orient_matrix_UB_22      0.0932298000
_diffrn_orient_matrix_UB_23      0.0506228000
_diffrn_orient_matrix_UB_31      -0.1131675000
_diffrn_orient_matrix_UB_32      0.0076666000
_diffrn_orient_matrix_UB_33      0.0104841000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11125
_reflns_number_total             12129
_reflns_odcompleteness_completeness 99.94
_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 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.526
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         12129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1099P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1447
_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
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C37(H37),
 C38(H38), C39(H39), C42(H42), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50),
  C51(H51), C53(H53), C54(H54), C55(H55), C58(H58), C60(H60), C62(H62), C63(H63)
2.b Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C)
2.c Idealised tetrahedral OH refined as rotating group:
 O11(H11), O12(H12A), O13(H13), O14(H14A)
;
_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
I1 I 1.53919(2) 1.35332(2) 0.86883(2) 0.03595(11) Uani 1 1 d . . . . .
I2 I 1.11388(3) 0.88576(2) 1.31235(2) 0.03712(11) Uani 1 1 d . . . . .
Fe1 Fe 1.20236(5) 0.89784(4) 0.95499(3) 0.02263(15) Uani 1 1 d . . . . .
O1 O 1.2023(2) 1.0327(2) 0.94981(16) 0.0276(6) Uani 1 1 d . . . . .
O2 O 1.2844(2) 0.9128(2) 1.05108(16) 0.0289(6) Uani 1 1 d . . . . .
N1 N 1.2051(3) 0.7557(3) 0.95505(19) 0.0259(7) Uani 1 1 d . . . . .
N2 N 1.0569(3) 0.8852(2) 0.97046(19) 0.0247(7) Uani 1 1 d . . . . .
N3 N 1.1098(3) 0.8765(3) 0.85460(19) 0.0251(7) Uani 1 1 d . . . . .
N4 N 1.3434(3) 0.9041(3) 0.93460(18) 0.0249(7) Uani 1 1 d . . . . .
C1 C 1.1316(4) 0.6845(3) 0.9681(2) 0.0294(9) Uani 1 1 d . . . . .
H1 H 1.067311 0.700509 0.977084 0.035 Uiso 1 1 calc R U . . .
C2 C 1.1461(4) 0.5866(3) 0.9689(3) 0.0352(10) Uani 1 1 d . . . . .
H2 H 1.091946 0.537513 0.978260 0.042 Uiso 1 1 calc R U . . .
C3 C 1.2380(4) 0.5615(3) 0.9563(3) 0.0335(9) Uani 1 1 d . . . . .
H3 H 1.248477 0.495408 0.957728 0.040 Uiso 1 1 calc R U . . .
C4 C 1.3172(4) 0.6344(3) 0.9413(2) 0.0314(9) Uani 1 1 d . . . . .
C5 C 1.4157(4) 0.6183(4) 0.9278(3) 0.0349(10) Uani 1 1 d . . . . .
H5 H 1.431140 0.553800 0.926977 0.042 Uiso 1 1 calc R U . . .
C6 C 1.4887(4) 0.6946(4) 0.9158(3) 0.0365(10) Uani 1 1 d . . . . .
H6 H 1.554447 0.682150 0.906850 0.044 Uiso 1 1 calc R U . . .
C7 C 1.4690(4) 0.7915(4) 0.9164(3) 0.0340(10) Uani 1 1 d . . . . .
H7 H 1.520529 0.843414 0.907377 0.041 Uiso 1 1 calc R U . . .
C8 C 1.3748(4) 0.8106(3) 0.9301(2) 0.0269(8) Uani 1 1 d . . . . .
C9 C 1.2978(4) 0.7321(3) 0.9424(2) 0.0274(8) Uani 1 1 d . . . . .
C10 C 1.4056(4) 0.9824(3) 0.9256(2) 0.0281(9) Uani 1 1 d . . . . .
H10 H 1.475309 0.976355 0.919600 0.034 Uiso 1 1 calc R U . . .
C11 C 1.3781(4) 1.0781(3) 0.9240(2) 0.0275(8) Uani 1 1 d . . . . .
C12 C 1.4520(4) 1.1537(3) 0.9062(2) 0.0297(9) Uani 1 1 d . . . . .
H12 H 1.517477 1.139549 0.897900 0.036 Uiso 1 1 calc R U . . .
C13 C 1.4307(4) 1.2461(3) 0.9010(2) 0.0301(9) Uani 1 1 d . . . . .
C14 C 1.3373(4) 1.2691(3) 0.9167(3) 0.0320(9) Uani 1 1 d . . . . .
H14 H 1.324993 1.334693 0.915631 0.038 Uiso 1 1 calc R U . . .
C15 C 1.2636(4) 1.1971(3) 0.9337(2) 0.0293(8) Uani 1 1 d . . . . .
H15 H 1.200543 1.213777 0.943876 0.035 Uiso 1 1 calc R U . . .
C16 C 1.2796(4) 1.0988(3) 0.9362(2) 0.0268(8) Uani 1 1 d . . . . .
C17 C 1.1425(4) 0.8732(3) 0.7978(2) 0.0289(9) Uani 1 1 d . . . . .
H17 H 1.219924 0.877380 0.803869 0.035 Uiso 1 1 calc R U . . .
C18 C 1.0674(4) 0.8639(3) 0.7287(2) 0.0319(9) Uani 1 1 d . . . . .
H18 H 1.094404 0.862984 0.689371 0.038 Uiso 1 1 calc R U . . .
C19 C 0.9557(4) 0.8563(3) 0.7191(2) 0.0332(9) Uani 1 1 d . . . . .
H19 H 0.904304 0.850092 0.672928 0.040 Uiso 1 1 calc R U . . .
C20 C 0.9167(4) 0.8576(3) 0.7783(2) 0.0290(9) Uani 1 1 d . . . . .
C21 C 0.8025(4) 0.8489(4) 0.7737(3) 0.0340(10) Uani 1 1 d . . . . .
H21 H 0.746613 0.841748 0.729114 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7732(4) 0.8511(4) 0.8347(3) 0.0370(10) Uani 1 1 d . . . . .
H22 H 0.696432 0.844654 0.831421 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8540(4) 0.8625(3) 0.9018(3) 0.0310(9) Uani 1 1 d . . . . .
H23 H 0.831571 0.863929 0.942949 0.037 Uiso 1 1 calc R U . . .
C24 C 0.9652(4) 0.8714(3) 0.9074(2) 0.0251(8) Uani 1 1 d . . . . .
C25 C 0.9965(4) 0.8683(3) 0.8454(2) 0.0259(8) Uani 1 1 d . . . . .
C26 C 1.0413(4) 0.8875(3) 1.0313(2) 0.0265(8) Uani 1 1 d . . . . .
H26 H 0.966674 0.883784 1.032146 0.032 Uiso 1 1 calc R U . . .
C27 C 1.1266(4) 0.8953(3) 1.0971(2) 0.0253(8) Uani 1 1 d . . . . .
C28 C 1.0912(4) 0.8904(3) 1.1575(2) 0.0289(8) Uani 1 1 d . . . . .
H28 H 1.013781 0.883529 1.152550 0.035 Uiso 1 1 calc R U . . .
C29 C 1.1672(4) 0.8955(3) 1.2232(2) 0.0305(9) Uani 1 1 d . . . . .
C30 C 1.2821(4) 0.9075(4) 1.2307(3) 0.0337(10) Uani 1 1 d . . . . .
H30 H 1.334937 0.911880 1.276319 0.040 Uiso 1 1 calc R U . . .
C31 C 1.3184(4) 0.9128(4) 1.1728(2) 0.0327(9) Uani 1 1 d . . . . .
H31 H 1.396241 0.920828 1.178865 0.039 Uiso 1 1 calc R U . . .
C32 C 1.2425(4) 0.9065(3) 1.1044(2) 0.0270(8) Uani 1 1 d . . . . .
I3 I 0.43569(2) 0.15928(2) 0.64452(2) 0.03488(11) Uani 1 1 d . . . . .
I4 I 0.92724(3) 0.64224(2) 0.18392(2) 0.03571(11) Uani 1 1 d . . . . .
Fe2 Fe 0.79231(5) 0.59074(4) 0.53267(3) 0.02276(15) Uani 1 1 d . . . . .
O3 O 0.7689(3) 0.4524(2) 0.54152(17) 0.0290(6) Uani 1 1 d . . . . .
O4 O 0.7321(3) 0.5790(2) 0.43258(17) 0.0307(6) Uani 1 1 d . . . . .
N5 N 0.7864(3) 0.7442(3) 0.53608(19) 0.0258(7) Uani 1 1 d . . . . .
N6 N 0.6476(3) 0.5960(3) 0.56244(19) 0.0254(7) Uani 1 1 d . . . . .
N7 N 0.9005(3) 0.6129(3) 0.64042(18) 0.0247(7) Uani 1 1 d . . . . .
N8 N 0.9545(3) 0.6138(2) 0.52180(18) 0.0227(6) Uani 1 1 d . . . . .
C33 C 0.8588(4) 0.8153(3) 0.5217(2) 0.0283(8) Uani 1 1 d . . . . .
H33 H 0.921444 0.798323 0.511070 0.034 Uiso 1 1 calc R U . . .
C34 C 0.8469(4) 0.9141(3) 0.5216(3) 0.0334(9) Uani 1 1 d . . . . .
H34 H 0.900967 0.962718 0.511699 0.040 Uiso 1 1 calc R U . . .
C35 C 0.7570(4) 0.9390(3) 0.5359(3) 0.0341(10) Uani 1 1 d . . . . .
H35 H 0.746686 1.005170 0.534736 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6779(4) 0.8659(3) 0.5526(2) 0.0297(9) Uani 1 1 d . . . . .
C37 C 0.5823(4) 0.8847(3) 0.5684(3) 0.0349(10) Uani 1 1 d . . . . .
H37 H 0.568268 0.949681 0.569090 0.042 Uiso 1 1 calc R U . . .
C38 C 0.5101(4) 0.8103(4) 0.5827(3) 0.0354(10) Uani 1 1 d . . . . .
H38 H 0.446670 0.824376 0.593928 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5276(4) 0.7123(3) 0.5813(3) 0.0313(9) Uani 1 1 d . . . . .
H39 H 0.475834 0.661199 0.590915 0.038 Uiso 1 1 calc R U . . .
C40 C 0.6197(4) 0.6912(3) 0.5659(2) 0.0262(8) Uani 1 1 d . . . . .
C41 C 0.6963(4) 0.7678(3) 0.5517(2) 0.0277(8) Uani 1 1 d . . . . .
C42 C 0.5852(3) 0.5205(3) 0.5767(2) 0.0259(8) Uani 1 1 d . . . . .
H42 H 0.518749 0.531240 0.585447 0.031 Uiso 1 1 calc R U . . .
C43 C 0.6066(3) 0.4227(3) 0.5804(2) 0.0245(8) Uani 1 1 d . . . . .
C44 C 0.5320(4) 0.3539(3) 0.6024(2) 0.0287(9) Uani 1 1 d . . . . .
H44 H 0.470699 0.373870 0.612895 0.034 Uiso 1 1 calc R U . . .
C45 C 0.5462(4) 0.2587(3) 0.6090(2) 0.0306(9) Uani 1 1 d . . . . .
C46 C 0.6361(4) 0.2280(3) 0.5932(2) 0.0305(9) Uani 1 1 d . . . . .
H46 H 0.645929 0.161959 0.597631 0.037 Uiso 1 1 calc R U . . .
C47 C 0.7099(4) 0.2938(3) 0.5711(2) 0.0294(9) Uani 1 1 d . . . . .
H47 H 0.770123 0.272030 0.560385 0.035 Uiso 1 1 calc R U . . .
C48 C 0.6986(4) 0.3922(3) 0.5640(2) 0.0257(8) Uani 1 1 d . . . . .
C49 C 0.8680(4) 0.6102(3) 0.6976(2) 0.0301(9) Uani 1 1 d . . . . .
H49 H 0.790597 0.604738 0.692276 0.036 Uiso 1 1 calc R U . . .
C50 C 0.9442(4) 0.6152(4) 0.7663(2) 0.0338(9) Uani 1 1 d . . . . .
H50 H 0.918225 0.612306 0.806070 0.041 Uiso 1 1 calc R U . . .
C51 C 1.0558(4) 0.6241(3) 0.7743(2) 0.0318(9) Uani 1 1 d . . . . .
H51 H 1.108029 0.626923 0.819950 0.038 Uiso 1 1 calc R U . . .
C52 C 1.0931(4) 0.6292(3) 0.7148(2) 0.0290(9) Uani 1 1 d . . . . .
C53 C 1.2079(4) 0.6395(4) 0.7190(3) 0.0347(10) Uani 1 1 d . . . . .
H53 H 1.263850 0.644290 0.763443 0.042 Uiso 1 1 calc R U . . .
C54 C 1.2367(4) 0.6424(4) 0.6587(3) 0.0349(10) Uani 1 1 d . . . . .
H54 H 1.313392 0.649125 0.661872 0.042 Uiso 1 1 calc R U . . .
C55 C 1.1566(4) 0.6358(3) 0.5921(2) 0.0295(9) Uani 1 1 d . . . . .
H55 H 1.179838 0.638902 0.551170 0.035 Uiso 1 1 calc R U . . .
C56 C 1.0447(4) 0.6247(3) 0.5857(2) 0.0236(8) Uani 1 1 d . . . . .
C57 C 1.0126(4) 0.6224(3) 0.6483(2) 0.0246(8) Uani 1 1 d . . . . .
C58 C 0.9752(4) 0.6206(3) 0.4617(2) 0.0267(8) Uani 1 1 d . . . . .
H58 H 1.051475 0.629810 0.463324 0.032 Uiso 1 1 calc R U . . .
C59 C 0.8948(4) 0.6154(3) 0.3943(2) 0.0267(8) Uani 1 1 d . . . . .
C60 C 0.9373(4) 0.6289(3) 0.3371(2) 0.0288(8) Uani 1 1 d . . . . .
H60 H 1.015803 0.640088 0.345126 0.035 Uiso 1 1 calc R U . . .
C61 C 0.8658(4) 0.6262(3) 0.2696(2) 0.0298(9) Uani 1 1 d . . . . .
C62 C 0.7507(4) 0.6101(4) 0.2575(2) 0.0327(9) Uani 1 1 d . . . . .
H62 H 0.701792 0.608578 0.210945 0.039 Uiso 1 1 calc R U . . .
C63 C 0.7070(4) 0.5965(3) 0.3125(3) 0.0323(9) Uani 1 1 d . . . . .
H63 H 0.628262 0.586417 0.303301 0.039 Uiso 1 1 calc R U . . .
C64 C 0.7768(4) 0.5974(3) 0.3815(2) 0.0288(9) Uani 1 1 d . . . . .
O5 O 0.9012(3) 0.6748(3) 1.0077(2) 0.0415(8) Uani 1 1 d . . . . .
O6 O 0.7329(3) 0.6245(3) 0.9381(3) 0.0549(11) Uani 1 1 d . . . . .
O7 O 0.8743(3) 0.5830(3) 0.9122(2) 0.0430(8) Uani 1 1 d . . . . .
N9 N 0.8362(3) 0.6291(3) 0.9530(2) 0.0323(8) Uani 1 1 d . . . . .
O8 O 1.1173(3) 0.9092(3) 0.5822(2) 0.0418(8) Uani 1 1 d . . . . .
O9 O 1.2639(3) 0.8701(4) 0.5635(3) 0.0566(11) Uani 1 1 d . . . . .
O10 O 1.1037(3) 0.8270(3) 0.4852(2) 0.0443(8) Uani 1 1 d . . . . .
N10 N 1.1626(3) 0.8675(3) 0.5430(2) 0.0331(8) Uani 1 1 d . . . . .
O11 O 0.7126(3) 0.4623(3) 0.8055(2) 0.0466(9) Uani 1 1 d . . . . .
H11 H 0.756348 0.496744 0.841665 0.070 Uiso 1 1 calc R U . . .
C65 C 0.7617(6) 0.3836(5) 0.7899(4) 0.0555(15) Uani 1 1 d . . . . .
H65A H 0.702603 0.328774 0.763913 0.083 Uiso 1 1 calc R U . . .
H65B H 0.806451 0.362273 0.833840 0.083 Uiso 1 1 calc R U . . .
H65C H 0.809900 0.405507 0.761220 0.083 Uiso 1 1 calc R U . . .
O12 O 0.5756(5) 0.5608(4) 0.7143(2) 0.0673(14) Uani 1 1 d . . . . .
H12A H 0.617348 0.524511 0.736962 0.101 Uiso 1 1 calc R U . . .
C66 C 0.5495(6) 0.6223(5) 0.7611(3) 0.0556(15) Uani 1 1 d . . . . .
H66A H 0.544476 0.686379 0.742537 0.083 Uiso 1 1 calc R U . . .
H66B H 0.608071 0.630746 0.806781 0.083 Uiso 1 1 calc R U . . .
H66C H 0.477538 0.592945 0.766849 0.083 Uiso 1 1 calc R U . . .
O13 O 1.4096(4) 0.9425(3) 0.7849(2) 0.0472(9) Uani 1 1 d . . . . .
H13 H 1.369614 0.979529 0.761514 0.071 Uiso 1 1 calc R U . . .
C67 C 1.4424(5) 0.8833(5) 0.7391(3) 0.0485(13) Uani 1 1 d . . . . .
H67A H 1.384206 0.870916 0.693176 0.073 Uiso 1 1 calc R U . . .
H67B H 1.452947 0.820681 0.758872 0.073 Uiso 1 1 calc R U . . .
H67C H 1.512777 0.917001 0.733375 0.073 Uiso 1 1 calc R U . . .
O14 O 0.7365(3) 0.9641(3) 0.3066(2) 0.0417(8) Uani 1 1 d . . . . .
H14A H 0.774217 0.996066 0.345245 0.063 Uiso 1 1 calc R U . . .
C68 C 0.7965(6) 0.8950(5) 0.2898(5) 0.0646(19) Uani 1 1 d . . . . .
H68A H 0.745143 0.844744 0.253791 0.097 Uiso 1 1 calc R U . . .
H68B H 0.830715 0.863905 0.332072 0.097 Uiso 1 1 calc R U . . .
H68C H 0.855124 0.928506 0.271741 0.097 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
I1 C13 2.107(4) . ?
I2 C29 2.092(4) . ?
Fe1 O1 1.878(3) . ?
Fe1 O2 1.877(3) . ?
Fe1 N1 1.979(4) . ?
Fe1 N2 1.952(4) . ?
Fe1 N3 1.983(4) . ?
Fe1 N4 1.950(4) . ?
O1 C16 1.325(5) . ?
O2 C32 1.329(5) . ?
N1 C1 1.331(6) . ?
N1 C9 1.371(6) . ?
N2 C24 1.420(5) . ?
N2 C26 1.291(6) . ?
N3 C17 1.324(6) . ?
N3 C25 1.385(5) . ?
N4 C8 1.430(5) . ?
N4 C10 1.284(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.403(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(7) . ?
C4 C5 1.414(7) . ?
C4 C9 1.420(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.364(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.411(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(6) . ?
C8 C9 1.417(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.429(6) . ?
C11 C12 1.416(6) . ?
C11 C16 1.423(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.356(7) . ?
C13 C14 1.403(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.414(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.413(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.365(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.416(7) . ?
C20 C21 1.416(7) . ?
C20 C25 1.406(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.410(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(6) . ?
C24 C25 1.414(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.421(6) . ?
C27 C28 1.412(6) . ?
C27 C32 1.421(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(6) . ?
C29 C30 1.409(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.409(6) . ?
I3 C45 2.098(4) . ?
I4 C61 2.091(5) . ?
Fe2 O3 1.914(3) . ?
Fe2 O4 1.907(3) . ?
Fe2 N5 2.143(4) . ?
Fe2 N6 2.115(4) . ?
Fe2 N7 2.161(4) . ?
Fe2 N8 2.116(3) . ?
O3 C48 1.310(5) . ?
O4 C64 1.324(6) . ?
N5 C33 1.333(6) . ?
N5 C41 1.366(6) . ?
N6 C40 1.429(5) . ?
N6 C42 1.298(6) . ?
N7 C49 1.329(6) . ?
N7 C57 1.373(6) . ?
N8 C56 1.423(5) . ?
N8 C58 1.310(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.406(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.358(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.427(7) . ?
C36 C37 1.411(7) . ?
C36 C41 1.421(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.359(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.417(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(6) . ?
C40 C41 1.413(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.429(6) . ?
C43 C44 1.407(6) . ?
C43 C48 1.434(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.369(6) . ?
C45 C46 1.405(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.405(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.415(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.367(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.409(7) . ?
C52 C53 1.423(7) . ?
C52 C57 1.405(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.363(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.404(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.376(6) . ?
C56 C57 1.429(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.418(6) . ?
C59 C60 1.412(6) . ?
C59 C64 1.424(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(6) . ?
C61 C62 1.391(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.380(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.400(7) . ?
O5 N9 1.230(6) . ?
O6 N9 1.251(6) . ?
O7 N9 1.273(5) . ?
O8 N10 1.280(5) . ?
O9 N10 1.227(6) . ?
O10 N10 1.228(6) . ?
O11 H11 0.8400 . ?
O11 C65 1.418(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O12 H12A 0.8400 . ?
O12 C66 1.395(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O13 H13 0.8400 . ?
O13 C67 1.410(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O14 H14A 0.8400 . ?
O14 C68 1.415(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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 N1 176.44(14) . . ?
O1 Fe1 N2 87.57(13) . . ?
O1 Fe1 N3 88.17(14) . . ?
O1 Fe1 N4 94.55(14) . . ?
O2 Fe1 O1 93.81(14) . . ?
O2 Fe1 N1 88.63(14) . . ?
O2 Fe1 N2 94.75(14) . . ?
O2 Fe1 N3 176.92(15) . . ?
O2 Fe1 N4 88.05(14) . . ?
N1 Fe1 N3 89.51(15) . . ?
N2 Fe1 N1 94.81(15) . . ?
N2 Fe1 N3 82.96(15) . . ?
N4 Fe1 N1 82.94(15) . . ?
N4 Fe1 N2 176.38(15) . . ?
N4 Fe1 N3 94.16(15) . . ?
C16 O1 Fe1 126.5(3) . . ?
C32 O2 Fe1 126.4(3) . . ?
C1 N1 Fe1 128.0(3) . . ?
C1 N1 C9 118.7(4) . . ?
C9 N1 Fe1 113.3(3) . . ?
C24 N2 Fe1 113.8(3) . . ?
C26 N2 Fe1 125.1(3) . . ?
C26 N2 C24 121.1(4) . . ?
C17 N3 Fe1 128.9(3) . . ?
C17 N3 C25 118.2(4) . . ?
C25 N3 Fe1 112.8(3) . . ?
C8 N4 Fe1 113.7(3) . . ?
C10 N4 Fe1 125.6(3) . . ?
C10 N4 C8 120.7(4) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(4) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 125.2(4) . . ?
C3 C4 C9 117.0(4) . . ?
C5 C4 C9 117.8(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 N4 127.1(4) . . ?
C7 C8 C9 119.4(4) . . ?
C9 C8 N4 113.4(4) . . ?
N1 C9 C4 122.4(4) . . ?
N1 C9 C8 116.7(4) . . ?
C8 C9 C4 120.9(4) . . ?
N4 C10 H10 117.5 . . ?
N4 C10 C11 125.1(4) . . ?
C11 C10 H10 117.5 . . ?
C12 C11 C10 116.8(4) . . ?
C12 C11 C16 119.7(4) . . ?
C16 C11 C10 123.4(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 I1 119.1(3) . . ?
C12 C13 C14 120.0(4) . . ?
C14 C13 I1 120.9(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(4) . . ?
C16 C15 H15 119.2 . . ?
O1 C16 C11 124.6(4) . . ?
O1 C16 C15 118.0(4) . . ?
C15 C16 C11 117.3(4) . . ?
N3 C17 H17 118.5 . . ?
N3 C17 C18 123.0(4) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(4) . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 123.9(4) . . ?
C25 C20 C19 117.8(4) . . ?
C25 C20 C21 118.3(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 N2 126.9(4) . . ?
C23 C24 C25 119.1(4) . . ?
C25 C24 N2 114.0(4) . . ?
N3 C25 C20 122.0(4) . . ?
N3 C25 C24 116.3(4) . . ?
C20 C25 C24 121.6(4) . . ?
N2 C26 H26 117.3 . . ?
N2 C26 C27 125.3(4) . . ?
C27 C26 H26 117.3 . . ?
C26 C27 C32 123.8(4) . . ?
C28 C27 C26 116.5(4) . . ?
C28 C27 C32 119.7(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 I2 120.5(3) . . ?
C28 C29 C30 119.7(4) . . ?
C30 C29 I2 119.7(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.3(4) . . ?
C32 C31 H31 119.4 . . ?
O2 C32 C27 124.4(4) . . ?
O2 C32 C31 117.6(4) . . ?
C31 C32 C27 118.0(4) . . ?
O3 Fe2 N5 165.23(14) . . ?
O3 Fe2 N6 88.52(13) . . ?
O3 Fe2 N7 88.55(14) . . ?
O3 Fe2 N8 100.27(13) . . ?
O4 Fe2 O3 95.34(14) . . ?
O4 Fe2 N5 90.48(14) . . ?
O4 Fe2 N6 101.32(14) . . ?
O4 Fe2 N7 165.40(14) . . ?
O4 Fe2 N8 88.48(14) . . ?
N5 Fe2 N7 89.19(13) . . ?
N6 Fe2 N5 77.02(14) . . ?
N6 Fe2 N7 92.82(14) . . ?
N6 Fe2 N8 166.24(14) . . ?
N8 Fe2 N5 93.43(13) . . ?
N8 Fe2 N7 76.98(13) . . ?
C48 O3 Fe2 133.8(3) . . ?
C64 O4 Fe2 133.3(3) . . ?
C33 N5 Fe2 126.0(3) . . ?
C33 N5 C41 118.9(4) . . ?
C41 N5 Fe2 115.0(3) . . ?
C40 N6 Fe2 115.3(3) . . ?
C42 N6 Fe2 124.7(3) . . ?
C42 N6 C40 120.1(3) . . ?
C49 N7 Fe2 126.3(3) . . ?
C49 N7 C57 118.7(4) . . ?
C57 N7 Fe2 114.8(3) . . ?
C56 N8 Fe2 115.7(3) . . ?
C58 N8 Fe2 124.5(3) . . ?
C58 N8 C56 119.8(4) . . ?
N5 C33 H33 118.4 . . ?
N5 C33 C34 123.1(4) . . ?
C34 C33 H33 118.4 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.1(4) . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 124.2(4) . . ?
C37 C36 C41 118.4(4) . . ?
C41 C36 C35 117.3(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(4) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 N6 125.9(4) . . ?
C39 C40 C41 119.5(4) . . ?
C41 C40 N6 114.6(4) . . ?
N5 C41 C36 121.6(4) . . ?
N5 C41 C40 118.0(4) . . ?
C40 C41 C36 120.4(4) . . ?
N6 C42 H42 116.8 . . ?
N6 C42 C43 126.4(4) . . ?
C43 C42 H42 116.8 . . ?
C42 C43 C48 124.1(4) . . ?
C44 C43 C42 116.6(4) . . ?
C44 C43 C48 119.3(4) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.3(4) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 I3 120.1(3) . . ?
C44 C45 C46 120.0(4) . . ?
C46 C45 I3 119.9(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.1 . . ?
C46 C47 C48 121.9(4) . . ?
C48 C47 H47 119.1 . . ?
O3 C48 C43 121.9(4) . . ?
O3 C48 C47 120.4(4) . . ?
C47 C48 C43 117.7(4) . . ?
N7 C49 H49 118.7 . . ?
N7 C49 C50 122.5(4) . . ?
C50 C49 H49 118.7 . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.0(4) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.9(4) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C53 123.1(4) . . ?
C57 C52 C51 118.0(4) . . ?
C57 C52 C53 118.8(4) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.3(4) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 118.9 . . ?
C53 C54 C55 122.2(4) . . ?
C55 C54 H54 118.9 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.3(4) . . ?
C56 C55 H55 119.8 . . ?
N8 C56 C57 115.0(4) . . ?
C55 C56 N8 126.5(4) . . ?
C55 C56 C57 118.5(4) . . ?
N7 C57 C52 121.8(4) . . ?
N7 C57 C56 117.3(4) . . ?
C52 C57 C56 120.8(4) . . ?
N8 C58 H58 116.8 . . ?
N8 C58 C59 126.3(4) . . ?
C59 C58 H58 116.8 . . ?
C58 C59 C64 124.5(4) . . ?
C60 C59 C58 116.2(4) . . ?
C60 C59 C64 119.2(4) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.6(4) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 I4 121.1(3) . . ?
C60 C61 C62 119.9(4) . . ?
C62 C61 I4 119.0(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.6(4) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C64 121.1(4) . . ?
C64 C63 H63 119.5 . . ?
O4 C64 C59 121.9(4) . . ?
O4 C64 C63 119.6(4) . . ?
C63 C64 C59 118.5(4) . . ?
O5 N9 O6 120.9(4) . . ?
O5 N9 O7 119.6(4) . . ?
O6 N9 O7 119.4(4) . . ?
O9 N10 O8 119.4(5) . . ?
O9 N10 O10 121.4(4) . . ?
O10 N10 O8 119.2(4) . . ?
C65 O11 H11 109.5 . . ?
O11 C65 H65A 109.5 . . ?
O11 C65 H65B 109.5 . . ?
O11 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 O12 H12A 109.5 . . ?
O12 C66 H66A 109.5 . . ?
O12 C66 H66B 109.5 . . ?
O12 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 O13 H13 109.5 . . ?
O13 C67 H67A 109.5 . . ?
O13 C67 H67B 109.5 . . ?
O13 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 O14 H14A 109.5 . . ?
O14 C68 H68A 109.5 . . ?
O14 C68 H68B 109.5 . . ?
O14 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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
I1 C13 C14 C15 176.2(3) . . . . ?
I2 C29 C30 C31 179.2(4) . . . . ?
Fe1 O1 C16 C11 -0.9(6) . . . . ?
Fe1 O1 C16 C15 179.1(3) . . . . ?
Fe1 O2 C32 C27 -5.5(6) . . . . ?
Fe1 O2 C32 C31 175.4(3) . . . . ?
Fe1 N1 C1 C2 -177.5(4) . . . . ?
Fe1 N1 C9 C4 178.9(3) . . . . ?
Fe1 N1 C9 C8 -1.2(5) . . . . ?
Fe1 N2 C24 C23 -178.5(4) . . . . ?
Fe1 N2 C24 C25 0.7(4) . . . . ?
Fe1 N2 C26 C27 -3.0(6) . . . . ?
Fe1 N3 C17 C18 -175.6(3) . . . . ?
Fe1 N3 C25 C20 177.0(3) . . . . ?
Fe1 N3 C25 C24 -3.1(4) . . . . ?
Fe1 N4 C8 C7 179.9(4) . . . . ?
Fe1 N4 C8 C9 -0.9(5) . . . . ?
Fe1 N4 C10 C11 -4.8(6) . . . . ?
O1 Fe1 O2 C32 92.5(3) . . . . ?
O2 Fe1 O1 C16 88.3(3) . . . . ?
N1 Fe1 O2 C32 -90.1(3) . . . . ?
N1 C1 C2 C3 0.2(8) . . . . ?
N2 Fe1 O1 C16 -177.1(4) . . . . ?
N2 Fe1 O2 C32 4.6(4) . . . . ?
N2 C24 C25 N3 1.6(5) . . . . ?
N2 C24 C25 C20 -178.4(4) . . . . ?
N2 C26 C27 C28 -176.1(4) . . . . ?
N2 C26 C27 C32 3.3(7) . . . . ?
N3 Fe1 O1 C16 -94.0(4) . . . . ?
N3 C17 C18 C19 -1.1(7) . . . . ?
N4 Fe1 O1 C16 0.0(4) . . . . ?
N4 Fe1 O2 C32 -173.1(3) . . . . ?
N4 C8 C9 N1 1.4(6) . . . . ?
N4 C8 C9 C4 -178.7(4) . . . . ?
N4 C10 C11 C12 -173.6(4) . . . . ?
N4 C10 C11 C16 3.7(7) . . . . ?
C1 N1 C9 C4 1.2(6) . . . . ?
C1 N1 C9 C8 -178.8(4) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C2 C3 C4 C5 179.6(5) . . . . ?
C2 C3 C4 C9 2.0(7) . . . . ?
C3 C4 C5 C6 -178.0(5) . . . . ?
C3 C4 C9 N1 -2.1(7) . . . . ?
C3 C4 C9 C8 178.0(4) . . . . ?
C4 C5 C6 C7 -0.1(8) . . . . ?
C5 C4 C9 N1 -179.9(4) . . . . ?
C5 C4 C9 C8 0.1(7) . . . . ?
C5 C6 C7 C8 0.7(8) . . . . ?
C6 C7 C8 N4 178.2(4) . . . . ?
C6 C7 C8 C9 -0.9(7) . . . . ?
C7 C8 C9 N1 -179.4(4) . . . . ?
C7 C8 C9 C4 0.5(7) . . . . ?
C8 N4 C10 C11 175.2(4) . . . . ?
C9 N1 C1 C2 -0.2(7) . . . . ?
C9 C4 C5 C6 -0.4(7) . . . . ?
C10 N4 C8 C7 -0.1(7) . . . . ?
C10 N4 C8 C9 179.1(4) . . . . ?
C10 C11 C12 C13 177.7(4) . . . . ?
C10 C11 C16 O1 -0.6(7) . . . . ?
C10 C11 C16 C15 179.4(4) . . . . ?
C11 C12 C13 I1 -176.6(3) . . . . ?
C11 C12 C13 C14 3.3(7) . . . . ?
C12 C11 C16 O1 176.6(4) . . . . ?
C12 C11 C16 C15 -3.4(6) . . . . ?
C12 C13 C14 C15 -3.6(7) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C14 C15 C16 O1 -177.0(4) . . . . ?
C14 C15 C16 C11 3.0(7) . . . . ?
C16 C11 C12 C13 0.3(7) . . . . ?
C17 N3 C25 C20 -0.4(6) . . . . ?
C17 N3 C25 C24 179.5(4) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C18 C19 C20 C21 -179.2(4) . . . . ?
C18 C19 C20 C25 0.9(6) . . . . ?
C19 C20 C21 C22 180.0(4) . . . . ?
C19 C20 C25 N3 -0.7(6) . . . . ?
C19 C20 C25 C24 179.3(4) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C21 C20 C25 N3 179.5(4) . . . . ?
C21 C20 C25 C24 -0.5(6) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 N2 178.7(4) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C23 C24 C25 N3 -179.2(4) . . . . ?
C23 C24 C25 C20 0.8(6) . . . . ?
C24 N2 C26 C27 176.2(4) . . . . ?
C25 N3 C17 C18 1.3(6) . . . . ?
C25 C20 C21 C22 -0.2(7) . . . . ?
C26 N2 C24 C23 2.2(6) . . . . ?
C26 N2 C24 C25 -178.6(4) . . . . ?
C26 C27 C28 C29 178.8(4) . . . . ?
C26 C27 C32 O2 1.2(7) . . . . ?
C26 C27 C32 C31 -179.6(4) . . . . ?
C27 C28 C29 I2 -178.9(3) . . . . ?
C27 C28 C29 C30 1.1(7) . . . . ?
C28 C27 C32 O2 -179.4(4) . . . . ?
C28 C27 C32 C31 -0.2(6) . . . . ?
C28 C29 C30 C31 -0.9(7) . . . . ?
C29 C30 C31 C32 0.0(7) . . . . ?
C30 C31 C32 O2 179.7(4) . . . . ?
C30 C31 C32 C27 0.5(7) . . . . ?
C32 C27 C28 C29 -0.6(7) . . . . ?
I3 C45 C46 C47 -178.8(3) . . . . ?
I4 C61 C62 C63 178.2(4) . . . . ?
Fe2 O3 C48 C43 8.5(7) . . . . ?
Fe2 O3 C48 C47 -173.2(3) . . . . ?
Fe2 O4 C64 C59 12.4(6) . . . . ?
Fe2 O4 C64 C63 -169.4(3) . . . . ?
Fe2 N5 C33 C34 176.8(3) . . . . ?
Fe2 N5 C41 C36 -176.9(3) . . . . ?
Fe2 N5 C41 C40 1.8(5) . . . . ?
Fe2 N6 C40 C39 177.3(4) . . . . ?
Fe2 N6 C40 C41 -2.6(5) . . . . ?
Fe2 N6 C42 C43 5.3(6) . . . . ?
Fe2 N7 C49 C50 173.1(3) . . . . ?
Fe2 N7 C57 C52 -174.7(3) . . . . ?
Fe2 N7 C57 C56 5.0(4) . . . . ?
Fe2 N8 C56 C55 176.8(3) . . . . ?
Fe2 N8 C56 C57 -2.4(4) . . . . ?
Fe2 N8 C58 C59 1.1(6) . . . . ?
N5 C33 C34 C35 -0.8(7) . . . . ?
N6 C40 C41 N5 0.5(6) . . . . ?
N6 C40 C41 C36 179.3(4) . . . . ?
N6 C42 C43 C44 174.9(4) . . . . ?
N6 C42 C43 C48 -4.4(7) . . . . ?
N7 C49 C50 C51 0.7(7) . . . . ?
N8 C56 C57 N7 -1.7(5) . . . . ?
N8 C56 C57 C52 177.9(4) . . . . ?
N8 C58 C59 C60 177.3(4) . . . . ?
N8 C58 C59 C64 -3.0(7) . . . . ?
C33 N5 C41 C36 0.4(6) . . . . ?
C33 N5 C41 C40 179.2(4) . . . . ?
C33 C34 C35 C36 1.7(7) . . . . ?
C34 C35 C36 C37 179.7(5) . . . . ?
C34 C35 C36 C41 -1.6(7) . . . . ?
C35 C36 C37 C38 178.9(5) . . . . ?
C35 C36 C41 N5 0.5(6) . . . . ?
C35 C36 C41 C40 -178.3(4) . . . . ?
C36 C37 C38 C39 -0.9(8) . . . . ?
C37 C36 C41 N5 179.3(4) . . . . ?
C37 C36 C41 C40 0.5(7) . . . . ?
C37 C38 C39 C40 0.7(8) . . . . ?
C38 C39 C40 N6 -179.9(4) . . . . ?
C38 C39 C40 C41 0.1(7) . . . . ?
C39 C40 C41 N5 -179.5(4) . . . . ?
C39 C40 C41 C36 -0.7(7) . . . . ?
C40 N6 C42 C43 -175.2(4) . . . . ?
C41 N5 C33 C34 -0.3(7) . . . . ?
C41 C36 C37 C38 0.3(7) . . . . ?
C42 N6 C40 C39 -2.2(7) . . . . ?
C42 N6 C40 C41 177.8(4) . . . . ?
C42 C43 C44 C45 -178.8(4) . . . . ?
C42 C43 C48 O3 -2.5(7) . . . . ?
C42 C43 C48 C47 179.1(4) . . . . ?
C43 C44 C45 I3 178.4(3) . . . . ?
C43 C44 C45 C46 -0.5(7) . . . . ?
C44 C43 C48 O3 178.2(4) . . . . ?
C44 C43 C48 C47 -0.2(6) . . . . ?
C44 C45 C46 C47 0.1(7) . . . . ?
C45 C46 C47 C48 0.2(7) . . . . ?
C46 C47 C48 O3 -178.6(4) . . . . ?
C46 C47 C48 C43 -0.2(7) . . . . ?
C48 C43 C44 C45 0.5(7) . . . . ?
C49 N7 C57 C52 0.1(6) . . . . ?
C49 N7 C57 C56 179.8(4) . . . . ?
C49 C50 C51 C52 0.6(7) . . . . ?
C50 C51 C52 C53 179.4(4) . . . . ?
C50 C51 C52 C57 -1.4(6) . . . . ?
C51 C52 C53 C54 179.1(4) . . . . ?
C51 C52 C57 N7 1.1(6) . . . . ?
C51 C52 C57 C56 -178.5(4) . . . . ?
C52 C53 C54 C55 0.2(7) . . . . ?
C53 C52 C57 N7 -179.6(4) . . . . ?
C53 C52 C57 C56 0.7(6) . . . . ?
C53 C54 C55 C56 -0.8(7) . . . . ?
C54 C55 C56 N8 -177.8(4) . . . . ?
C54 C55 C56 C57 1.4(6) . . . . ?
C55 C56 C57 N7 179.0(4) . . . . ?
C55 C56 C57 C52 -1.4(6) . . . . ?
C56 N8 C58 C59 -177.2(4) . . . . ?
C57 N7 C49 C50 -1.0(6) . . . . ?
C57 C52 C53 C54 -0.1(7) . . . . ?
C58 N8 C56 C55 -4.8(6) . . . . ?
C58 N8 C56 C57 176.1(3) . . . . ?
C58 C59 C60 C61 -179.4(4) . . . . ?
C58 C59 C64 O4 -3.4(7) . . . . ?
C58 C59 C64 C63 178.5(4) . . . . ?
C59 C60 C61 I4 -178.3(3) . . . . ?
C59 C60 C61 C62 0.2(7) . . . . ?
C60 C59 C64 O4 176.4(4) . . . . ?
C60 C59 C64 C63 -1.8(6) . . . . ?
C60 C61 C62 C63 -0.3(7) . . . . ?
C61 C62 C63 C64 -0.7(7) . . . . ?
C62 C63 C64 O4 -176.5(4) . . . . ?
C62 C63 C64 C59 1.7(7) . . . . ?
C64 C59 C60 C61 0.9(6) . . . . ?

_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 5.257
_oxdiff_exptl_absorpt_empirical_full_min 0.460
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
