# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_rdt82-150k
_database_code_depnum_ccdc_archive 'CCDC 2281918'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H23 Fe I N4 O3, N O3, 2(C H4 O)'
_chemical_formula_sum            'C35 H31 Fe I N5 O8'
_chemical_formula_weight         832.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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                   12.0122(3)
_cell_length_b                   12.2552(2)
_cell_length_c                   12.7554(2)
_cell_angle_alpha                80.399(2)
_cell_angle_beta                 69.404(2)
_cell_angle_gamma                69.419(2)
_cell_volume                     1643.55(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13441
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.3280
_cell_measurement_theta_min      3.6840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.580
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.062
_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    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             838
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -5 -1 0.1137
2 0 5 0.1727
2 5 0 0.1037
1 0 0 0.0260
-2 -1 -5 0.4408
-1 0 0 0.0378
-5 -2 0 0.0463

_exptl_crystal_size_max          0.649
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25178
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.490
_diffrn_reflns_theta_min         3.706
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_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    -52.00  24.00   0.50    0.75    --  -40.91  36.00  78.00  152
  2  ω   -105.00 -30.00   0.50    0.75    --  -40.91 -36.00 -77.00  150
  3  ω     86.00 157.00   0.50    3.00    --   96.59  36.00  78.00  142
  4  ω     32.00 108.00   0.50    3.00    --   96.59 -36.00 -77.00  152
  5  ω   -104.00 -21.00   0.50    0.75    --  -40.91 -63.00 -90.00  166
  6  ω   -109.00 -32.00   0.50    0.75    --  -40.91 -25.00 -60.00  154
  7  ω    -41.00 -15.00   0.50    0.75    --  -40.91 -78.00  94.27   52
  8  ω    -77.00  14.00   0.50    0.75    --  -40.91 104.00-180.00  182
  9  ω    -57.00  22.00   0.50    0.75    --  -40.91  50.00 120.00  158
 10  ω    -66.00  24.00   0.50    0.75    --  -40.91  77.00 120.00  180
 11  ω    -23.00  53.00   0.50    0.75    --   40.91 -37.00 120.00  152
 12  ω     14.00  97.00   0.50    0.75    --   40.91-138.00  30.00  166
 13  ω     16.00  42.00   0.50    0.75    --   40.91  79.00 171.40   52
 14  ω     19.00 114.00   0.50    0.75    --   40.91  12.00  60.00  190
 15  ω     15.00  42.00   0.50    0.75    --   40.91  82.00 -53.02   54
 16  ω    -23.00  52.00   0.50    0.75    --   40.91 -36.00 -77.00  150
 17  ω     16.00  42.00   0.50    0.75    --   40.91  79.00 -30.49   52
 18  ω     16.00  42.00   0.50    0.75    --   40.91  78.00-146.47   52
 19  ω     30.00 105.00   0.50    0.75    --   40.91  36.00  78.00  150
 20  ω     15.00  42.00   0.50    0.75    --   40.91  81.00 -92.81   54
 21  ω     29.00 105.00   0.50    0.75    --   40.91  37.00 120.00  152
 22  ω     15.00  42.00   0.50    0.75    --   40.91  81.00-162.45   54
 23  ω     83.00 157.00   0.50    3.00    --   96.59  17.00   0.00  148
 24  ω     87.00 157.00   0.50    3.00    --   96.59  33.00  30.00  140
 25  ω     32.00 109.00   0.50    3.00    --   96.59-117.00 120.00  154
 26  ω     32.00 109.00   0.50    3.00    --   96.59-117.00  90.00  154
 27  ω     33.00 126.00   0.50    3.00    --   96.59-144.00 -60.00  186
 28  ω     88.00 157.00   0.50    3.00    --   96.59  25.00-180.00  138
 29  ω     33.00 126.00   0.50    3.00    --   96.59-144.00 -30.00  186
 30  ω     26.00 110.00   0.50    3.00    --   96.59 -17.00  60.00  168
 31  ω     81.00 157.00   0.50    3.00    --   96.59 117.00  30.00  152
 32  ω     33.00 118.00   0.50    3.00    --   96.59 -68.00 -60.00  170
 33  ω     32.00 109.00   0.50    3.00    --   96.59-117.00  30.00  154
 34  ω     27.00 105.00   0.50    3.00    --   96.59 -96.00 150.00  156
 35  ω     26.00 110.00   0.50    3.00    --   96.59 -17.00-120.00  168
 36  ω     27.00 105.00   0.50    3.00    --   96.59 -96.00 -60.00  156
 37  ω     83.00 157.00   0.50    3.00    --   96.59  77.00  90.00  148
 38  ω     27.00 105.00   0.50    3.00    --   96.59 -96.00 120.00  156
 39  ω     34.00 113.00   0.50    3.00    --   96.59 -50.00   0.00  158
 40  ω     76.00 157.00   0.50    3.00    --   96.59  66.00-137.72  162
 41  ω     34.00 110.00   0.50    3.00    --   96.59 -42.00  90.00  152
 42  ω     84.00 157.00   0.50    3.00    --   96.59  96.00  60.00  146
 43  ω     29.00 105.00   0.50    3.00    --   96.59 -25.00 150.00  152
 44  ω     32.00 109.00   0.50    3.00    --   96.59-117.00-180.00  154
 45  ω     33.00 118.00   0.50    3.00    --   96.59 -68.00 120.00  170
 46  ω   -104.00 -25.00   0.50    0.75    --  -40.91 -50.00 150.00  158
 47  ω    -61.00  23.00   0.50    0.75    --  -40.91  63.00-120.00  168
 48  ω   -114.00 -19.00   0.50    0.75    --  -40.91 -12.00-180.00  190
 49  ω   -104.00 -25.00   0.50    0.75    --  -40.91 -50.00   0.00  158
 50  ω   -104.00 -21.00   0.50    0.75    --  -40.91 -63.00 120.00  166
 51  ω   -104.00 -25.00   0.50    0.75    --  -40.91 -50.00-150.00  158
 52  ω   -104.00 -25.00   0.50    0.75    --  -40.91 -50.00  60.00  158
 53  ω     21.00 105.00   0.50    0.75    --   40.91  63.00 120.00  168
 54  ω    -22.00  57.00   0.50    0.75    --   40.91 -50.00-120.00  158
 55  ω     15.00  42.00   0.50    0.75    --   40.91  82.00 107.52   54
 56  ω     16.00  42.00   0.50    0.75    --   40.91  78.00 153.87   52
 57  ω     16.00  42.00   0.50    0.75    --   40.91  79.00-113.53   52
 58  ω     15.00  42.00   0.50    0.75    --   40.91  81.00  28.63   54
 59  ω     16.00  42.00   0.50    0.75    --   40.91  76.00-123.50   52
 60  ω     16.00  42.00   0.50    0.75    --   40.91  79.00 -53.15   52
 61  ω     16.00  42.00   0.50    0.75    --   40.91  80.00  -8.87   52
 62  ω     16.00  42.00   0.50    0.75    --   40.91  79.00  66.12   52
 63  ω     21.00 105.00   0.50    0.75    --   40.91  63.00 -90.00  168
 64  ω     16.00  42.00   0.50    0.75    --   40.91  76.00 100.13   52
 65  ω     16.00  42.00   0.50    0.75    --   40.91  79.00  26.78   52
;
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5312
_reflns_number_total             6004
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6004
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.077
_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)+(0.1014P)²+2.7434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.1874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C29B-O4
 1.38 with sigma of 0.02
 C13A-O3
 1.38 with sigma of 0.02
 O3-C33
 1.42 with sigma of 0.02
 O4-C34
 1.42 with sigma of 0.02
 O1-C16 \\sim O1-C16A
 with sigma of 0.02
 C10-C11 \\sim C10-C11A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C11-C16 \\sim C11A-C16A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-I1 \\sim C13A-I1
 with sigma of 0.02
 C13-O3 \\sim C13A-O3
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 O1-C11 \\sim O1-C11A
 with sigma of 0.04
 O1-C15 \\sim O1-C15A
 with sigma of 0.04
 C10-C12 \\sim C10-C12A
 with sigma of 0.04
 C10-C16 \\sim C10-C16A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C11-C15 \\sim C11A-C15A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C12-C16 \\sim C12A-C16A
 with sigma of 0.04
 C12-I1 \\sim C12A-I1
 with sigma of 0.04
 C12-O3 \\sim C12A-O3
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 C14-I1 \\sim C14A-I1
 with sigma of 0.04
 C14-O3 \\sim C14A-O3
 with sigma of 0.04
 C32-C31 \\sim C32-C31A
 with sigma of 0.02
 C31-C30A \\sim C31A-C30B
 with sigma of 0.02
 C29A-C28A \\sim C29B-C28B
 with sigma of 0.02
 C29A-O4 \\sim C29B-O4
 with sigma of 0.02
 C29A-I2 \\sim C29B-I2
 with sigma of 0.02
 C29A-C30A \\sim C29B-C30B
 with sigma of 0.02
 C28A-C27A \\sim C28B-C27A
 with sigma of 0.02
 C32-C30A \\sim C32-C30B
 with sigma of 0.04
 C31-C29A \\sim C31A-C29B
 with sigma of 0.04
 C29A-C27A \\sim C29B-C27A
 with sigma of 0.04
 C28A-O4 \\sim C28B-O4
 with sigma of 0.04
 C28A-I2 \\sim C28B-I2
 with sigma of 0.04
 C28A-C30A \\sim C28B-C30B
 with sigma of 0.04
 O4-C30A \\sim O4-C30B
 with sigma of 0.04
 I2-C30A \\sim I2-C30B
 with sigma of 0.04
3. Others
 Fixed Sof: H10(0.5) H10A(0.5) C31(0.5) H31(0.5) C30A(0.5) H30A(0.5) C29A(0.5)
 C28A(0.5) H28A(0.5) C31A(0.5) H31A(0.5) C30B(0.5) H30B(0.5) C29B(0.5)
 C28B(0.5) H28B(0.5) I1(0.5) O4(0.5) C16(0.5) C11(0.5) C12(0.5) H12(0.5)
 C13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C34(0.5) H34A(0.5) H34B(0.5)
 H34C(0.5) I2(0.5) O3(0.5) C16A(0.5) C11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5)
 C14A(0.5) H14A(0.5) C15A(0.5) H15A(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C10(H10A), C17(H17),
  C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26), C31(H31),
 C30A(H30A), C28A(H28A), C31A(H31A), C30B(H30B), C28B(H28B), C12(H12), C14(H14),
  C15(H15), C12A(H12A), C14A(H14A), C15A(H15A)
4.b Fitted hexagon refined as free rotating group:
 C27A(C32,C31,C30A,C29A,C28A), C16(C11,C12,C13,C14,C15), C16A(C11A,C12A,C13A,
 C14A,C15A)
4.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C)
4.d Idealised tetrahedral OH refined as rotating group:
 O8(H8), O9(H9)
;
_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
Fe1 Fe 0.36095(7) 0.55643(6) 0.29491(5) 0.0380(2) Uani 1 1 d . . . . .
O1 O 0.4710(4) 0.6395(4) 0.2134(3) 0.0576(9) Uani 1 1 d D . . . .
O2 O 0.4887(3) 0.4127(3) 0.2938(3) 0.0479(8) Uani 1 1 d . . . . .
N1 N 0.2370(4) 0.4759(3) 0.3950(3) 0.0392(8) Uani 1 1 d . . . . .
N2 N 0.3603(4) 0.5894(3) 0.4423(3) 0.0410(8) Uani 1 1 d . . . . .
N3 N 0.2147(4) 0.7015(3) 0.2890(3) 0.0385(8) Uani 1 1 d . . . . .
N4 N 0.3411(4) 0.5291(4) 0.1542(3) 0.0401(9) Uani 1 1 d . . . . .
C1 C 0.1806(5) 0.4172(4) 0.3639(4) 0.0450(11) Uani 1 1 d . . . . .
H1 H 0.192170 0.416055 0.286423 0.054 Uiso 1 1 calc R U . . .
C2 C 0.1042(5) 0.3566(5) 0.4421(5) 0.0498(12) Uani 1 1 d . . . . .
H2 H 0.065789 0.314597 0.417260 0.060 Uiso 1 1 calc R U . . .
C3 C 0.0856(5) 0.3584(4) 0.5532(5) 0.0521(12) Uani 1 1 d . . . . .
H3 H 0.033634 0.317956 0.606268 0.063 Uiso 1 1 calc R U . . .
C4 C 0.1430(5) 0.4200(4) 0.5900(4) 0.0470(11) Uani 1 1 d . . . . .
C5 C 0.1291(6) 0.4286(5) 0.7034(5) 0.0570(13) Uani 1 1 d . . . . .
H5 H 0.077511 0.391345 0.761317 0.068 Uiso 1 1 calc R U . . .
C6 C 0.1902(6) 0.4909(5) 0.7297(4) 0.0564(13) Uani 1 1 d . . . . .
H6 H 0.179038 0.497108 0.806247 0.068 Uiso 1 1 calc R U . . .
C7 C 0.2685(5) 0.5454(5) 0.6467(4) 0.0500(12) Uani 1 1 d . . . . .
H7 H 0.310768 0.586826 0.667302 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2844(4) 0.5393(4) 0.5363(4) 0.0402(10) Uani 1 1 d . . . . .
C9 C 0.2207(4) 0.4778(4) 0.5067(4) 0.0404(10) Uani 1 1 d . . . . .
C10 C 0.4225(5) 0.6502(4) 0.4567(4) 0.0451(11) Uani 1 1 d D . . . .
H10 H 0.421839 0.650505 0.531353 0.054 Uiso 0.5 1 calc R U P A 1
H10A H 0.415328 0.662037 0.530849 0.054 Uiso 0.5 1 calc R U P B 2
C17 C 0.1563(5) 0.7858(4) 0.3597(4) 0.0453(11) Uani 1 1 d . . . . .
H17 H 0.182551 0.779468 0.423157 0.054 Uiso 1 1 calc R U . . .
C18 C 0.0570(5) 0.8847(5) 0.3464(5) 0.0517(12) Uani 1 1 d . . . . .
H18 H 0.016541 0.943600 0.399630 0.062 Uiso 1 1 calc R U . . .
C19 C 0.0203(6) 0.8934(5) 0.2529(5) 0.0565(13) Uani 1 1 d . . . . .
H19 H -0.045307 0.960058 0.240910 0.068 Uiso 1 1 calc R U . . .
C20 C 0.0789(5) 0.8051(5) 0.1760(4) 0.0480(11) Uani 1 1 d . . . . .
C21 C 0.0467(6) 0.8076(5) 0.0798(5) 0.0563(14) Uani 1 1 d . . . . .
H21 H -0.019346 0.871259 0.064043 0.068 Uiso 1 1 calc R U . . .
C22 C 0.1114(6) 0.7172(6) 0.0083(5) 0.0583(15) Uani 1 1 d . . . . .
H22 H 0.089442 0.719478 -0.056845 0.070 Uiso 1 1 calc R U . . .
C23 C 0.2086(5) 0.6223(5) 0.0293(4) 0.0508(12) Uani 1 1 d . . . . .
H23 H 0.250868 0.560816 -0.021143 0.061 Uiso 1 1 calc R U . . .
C24 C 0.2440(5) 0.6168(4) 0.1221(4) 0.0423(11) Uani 1 1 d . . . . .
C25 C 0.1774(5) 0.7089(4) 0.1968(4) 0.0425(10) Uani 1 1 d . . . . .
C26 C 0.4094(5) 0.4391(5) 0.0938(4) 0.0435(11) Uani 1 1 d . . . . .
H26 H 0.395824 0.437949 0.025008 0.052 Uiso 1 1 calc R U . . .
C27A C 0.5013(4) 0.3438(3) 0.1225(3) 0.0460(11) Uani 1 1 d DG . . . .
C32 C 0.5410(4) 0.3294(4) 0.2154(3) 0.0476(11) Uani 1 1 d DG . . C .
C31 C 0.6325(6) 0.2272(5) 0.2325(5) 0.045(5) Uiso 0.5 1 d DG . P C 2
H31 H 0.659608 0.217333 0.295995 0.054 Uiso 0.5 1 calc R U P C 2
C30A C 0.6841(7) 0.1394(5) 0.1567(7) 0.054(4) Uiso 0.5 1 d DG . P C 2
H30A H 0.746608 0.069597 0.168388 0.064 Uiso 0.5 1 calc R U P C 2
C29A C 0.6444(8) 0.1539(5) 0.0638(6) 0.039(3) Uiso 0.5 1 d DG . P C 2
C28A C 0.5530(6) 0.2560(5) 0.0467(4) 0.037(3) Uiso 0.5 1 d DG . P C 2
H28A H 0.525828 0.265884 -0.016804 0.044 Uiso 0.5 1 calc R U P C 2
C31A C 0.6318(15) 0.2363(13) 0.2436(15) 0.077(8) Uiso 0.5 1 d D . P C 1
H31A H 0.651024 0.235137 0.310041 0.092 Uiso 0.5 1 calc R U P C 1
C30B C 0.6934(15) 0.1463(12) 0.1744(13) 0.072(5) Uiso 0.5 1 d D . P C 1
H30B H 0.759076 0.082968 0.191176 0.086 Uiso 0.5 1 calc R U P C 1
C29B C 0.6633(14) 0.1445(11) 0.0814(13) 0.068(5) Uiso 0.5 1 d D . P C 1
C28B C 0.5741(14) 0.2402(11) 0.0520(11) 0.060(5) Uiso 0.5 1 d D . P C 1
H28B H 0.558453 0.239910 -0.015910 0.072 Uiso 0.5 1 calc R U P C 1
I1 I 0.69002(9) 0.93806(10) 0.39903(11) 0.0677(3) Uani 0.5 1 d . . P D 1
O4 O 0.7222(9) 0.0512(9) 0.0165(9) 0.079(3) Uiso 0.5 1 d D . P C 1
C16 C 0.5122(9) 0.7122(8) 0.2631(6) 0.054(4) Uiso 0.5 1 d DG . P D 1
C11 C 0.4890(8) 0.7141(8) 0.3776(6) 0.043(3) Uiso 0.5 1 d DG . P D 1
C12 C 0.5385(8) 0.7797(7) 0.4169(5) 0.049(3) Uiso 0.5 1 d DG . P D 1
H12 H 0.522648 0.781015 0.495214 0.059 Uiso 0.5 1 calc R U P D 1
C13 C 0.6114(7) 0.8433(7) 0.3418(6) 0.046(2) Uiso 0.5 1 d DG . P D 1
C14 C 0.6346(7) 0.8413(7) 0.2272(6) 0.050(2) Uiso 0.5 1 d DG . P D 1
H14 H 0.684403 0.884779 0.175857 0.060 Uiso 0.5 1 calc R U P D 1
C15 C 0.5851(8) 0.7758(7) 0.1879(5) 0.050(3) Uiso 0.5 1 d DG . P D 1
H15 H 0.600970 0.774435 0.109649 0.060 Uiso 0.5 1 calc R U P D 1
C34 C 0.6820(14) 0.0392(14) -0.0722(13) 0.047(5) Uiso 0.5 1 d D . P C 1
H34A H 0.739445 -0.031298 -0.112011 0.070 Uiso 0.5 1 calc R U P C 1
H34B H 0.681518 0.107575 -0.124515 0.070 Uiso 0.5 1 calc R U P C 1
H34C H 0.597175 0.032957 -0.041248 0.070 Uiso 0.5 1 calc R U P C 1
I2 I 0.71433(11) 0.01912(8) -0.05229(8) 0.0542(3) Uani 0.5 1 d . . P C 2
O3 O 0.7171(9) 0.8769(9) 0.3178(9) 0.078(3) Uiso 0.5 1 d D . P D 2
C16A C 0.5258(8) 0.6910(7) 0.2472(6) 0.041(3) Uiso 0.5 1 d DG . P D 2
C11A C 0.5053(8) 0.7024(8) 0.3597(5) 0.046(4) Uiso 0.5 1 d DG . P D 2
C12A C 0.5644(8) 0.7659(8) 0.3895(5) 0.049(3) Uiso 0.5 1 d DG . P D 2
H12A H 0.550366 0.773676 0.466338 0.059 Uiso 0.5 1 calc R U P D 2
C13A C 0.6440(7) 0.8182(7) 0.3068(6) 0.049(2) Uiso 0.5 1 d DG . P D 2
C14A C 0.6645(7) 0.8068(7) 0.1943(6) 0.052(3) Uiso 0.5 1 d DG . P D 2
H14A H 0.718864 0.842529 0.137766 0.063 Uiso 0.5 1 calc R U P D 2
C15A C 0.6054(7) 0.7433(7) 0.1645(5) 0.052(3) Uiso 0.5 1 d DG . P D 2
H15A H 0.619384 0.735520 0.087642 0.062 Uiso 0.5 1 calc R U P D 2
C33 C 0.687(3) 0.913(2) 0.4283(16) 0.099(10) Uiso 0.5 1 d D . P D 2
H33A H 0.741622 0.957033 0.427176 0.149 Uiso 0.5 1 calc R U P D 2
H33B H 0.699782 0.844053 0.479640 0.149 Uiso 0.5 1 calc R U P D 2
H33C H 0.599323 0.962475 0.453721 0.149 Uiso 0.5 1 calc R U P D 2
O5 O 0.1837(4) 0.8411(4) 0.5941(3) 0.0629(10) Uani 1 1 d . . . . .
O6 O 0.0617(5) 0.8167(4) 0.7605(3) 0.0755(13) Uani 1 1 d . . . . .
O7 O 0.0015(4) 0.8310(4) 0.6168(3) 0.0632(10) Uani 1 1 d . . . . .
N5 N 0.0840(5) 0.8288(4) 0.6583(4) 0.0514(10) Uani 1 1 d . . . . .
O8 O 0.2246(5) 0.3405(5) 0.0926(5) 0.0834(14) Uani 1 1 d . . . . .
H8 H 0.237614 0.279942 0.134484 0.125 Uiso 1 1 calc R U . . .
C35 C 0.1189(7) 0.3545(8) 0.0616(7) 0.086(2) Uani 1 1 d . . . . .
H35A H 0.144057 0.307685 -0.003001 0.129 Uiso 1 1 calc R U . . .
H35B H 0.082172 0.436954 0.041597 0.129 Uiso 1 1 calc R U . . .
H35C H 0.056900 0.328686 0.124546 0.129 Uiso 1 1 calc R U . . .
O9 O 0.2314(5) 0.1533(5) 0.2343(4) 0.0887(15) Uani 1 1 d . . . . .
H9 H 0.162072 0.145277 0.274498 0.133 Uiso 1 1 calc R U . . .
C36 C 0.3239(9) 0.0874(10) 0.2825(8) 0.114(3) Uani 1 1 d . . . . .
H36A H 0.401371 0.050711 0.223516 0.171 Uiso 1 1 calc R U . . .
H36B H 0.295654 0.026812 0.334509 0.171 Uiso 1 1 calc R U . . .
H36C H 0.339685 0.138389 0.323450 0.171 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.868(4) . ?
Fe1 O2 1.884(4) . ?
Fe1 N1 2.024(4) . ?
Fe1 N2 1.984(4) . ?
Fe1 N3 2.026(4) . ?
Fe1 N4 1.986(4) . ?
O1 C16 1.471(7) . ?
O1 C16A 1.266(6) . ?
O2 C32 1.373(5) . ?
N1 C1 1.328(6) . ?
N1 C9 1.371(6) . ?
N2 C8 1.423(6) . ?
N2 C10 1.296(6) . ?
N3 C17 1.315(7) . ?
N3 C25 1.378(6) . ?
N4 C24 1.411(6) . ?
N4 C26 1.299(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.405(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.358(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(7) . ?
C4 C5 1.414(8) . ?
C4 C9 1.420(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.365(7) . ?
C8 C9 1.413(7) . ?
C10 H10 0.9500 . ?
C10 H10A 0.9500 . ?
C10 C11 1.371(7) . ?
C10 C11A 1.499(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(8) . ?
C20 C21 1.404(7) . ?
C20 C25 1.413(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(7) . ?
C24 C25 1.417(7) . ?
C26 H26 0.9500 . ?
C26 C27A 1.397(6) . ?
C27A C32 1.3900 . ?
C27A C28A 1.3900 . ?
C27A C28B 1.494(12) . ?
C32 C31 1.3900 . ?
C32 C31A 1.372(13) . ?
C31 H31 0.9500 . ?
C31 C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C29A 1.3900 . ?
C29A C28A 1.3900 . ?
C29A I2 2.142(4) . ?
C28A H28A 0.9500 . ?
C31A H31A 0.9500 . ?
C31A C30B 1.355(15) . ?
C30B H30B 0.9500 . ?
C30B C29B 1.362(15) . ?
C29B C28B 1.384(15) . ?
C29B O4 1.353(13) . ?
C28B H28B 0.9500 . ?
I1 C13 2.077(5) . ?
O4 C34 1.424(13) . ?
C16 C11 1.3900 . ?
C16 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O3 C13A 1.370(10) . ?
O3 C33 1.431(16) . ?
C16A C11A 1.3900 . ?
C16A C15A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O5 N5 1.234(6) . ?
O6 N5 1.230(6) . ?
O7 N5 1.268(6) . ?
O8 H8 0.8400 . ?
O8 C35 1.405(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O9 H9 0.8400 . ?
O9 C36 1.397(10) . ?
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
O1 Fe1 O2 94.61(17) . . ?
O1 Fe1 N1 174.75(16) . . ?
O1 Fe1 N2 93.77(17) . . ?
O1 Fe1 N3 89.23(17) . . ?
O1 Fe1 N4 90.37(16) . . ?
O2 Fe1 N1 87.78(16) . . ?
O2 Fe1 N2 91.01(16) . . ?
O2 Fe1 N3 173.54(15) . . ?
O2 Fe1 N4 93.41(16) . . ?
N1 Fe1 N3 88.82(16) . . ?
N2 Fe1 N1 81.50(16) . . ?
N2 Fe1 N3 93.92(16) . . ?
N2 Fe1 N4 173.69(16) . . ?
N4 Fe1 N1 94.16(15) . . ?
N4 Fe1 N3 81.36(16) . . ?
C16 O1 Fe1 124.6(4) . . ?
C16A O1 Fe1 129.9(4) . . ?
C32 O2 Fe1 128.0(3) . . ?
C1 N1 Fe1 127.6(3) . . ?
C1 N1 C9 119.3(4) . . ?
C9 N1 Fe1 112.9(3) . . ?
C8 N2 Fe1 114.4(3) . . ?
C10 N2 Fe1 125.3(3) . . ?
C10 N2 C8 120.3(4) . . ?
C17 N3 Fe1 128.0(3) . . ?
C17 N3 C25 119.0(4) . . ?
C25 N3 Fe1 113.0(3) . . ?
C24 N4 Fe1 114.7(3) . . ?
C26 N4 Fe1 124.8(3) . . ?
C26 N4 C24 120.4(4) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(5) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 124.9(5) . . ?
C3 C4 C9 117.4(5) . . ?
C5 C4 C9 117.8(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.7(5) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 N2 127.1(4) . . ?
C7 C8 C9 119.4(4) . . ?
C9 C8 N2 113.5(4) . . ?
N1 C9 C4 121.4(4) . . ?
N1 C9 C8 117.6(4) . . ?
C8 C9 C4 121.0(4) . . ?
N2 C10 H10 116.0 . . ?
N2 C10 H10A 119.1 . . ?
N2 C10 C11 128.0(5) . . ?
N2 C10 C11A 121.8(5) . . ?
C11 C10 H10 116.0 . . ?
C11A C10 H10A 119.1 . . ?
N3 C17 H17 118.2 . . ?
N3 C17 C18 123.5(5) . . ?
C18 C17 H17 118.2 . . ?
C17 C18 H18 121.1 . . ?
C19 C18 C17 117.7(5) . . ?
C19 C18 H18 121.1 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 124.0(5) . . ?
C19 C20 C25 117.4(5) . . ?
C21 C20 C25 118.6(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(5) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(5) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
N4 C24 C25 113.9(4) . . ?
C23 C24 N4 128.0(5) . . ?
C23 C24 C25 118.1(5) . . ?
N3 C25 C20 121.6(5) . . ?
N3 C25 C24 117.1(4) . . ?
C20 C25 C24 121.3(4) . . ?
N4 C26 H26 117.6 . . ?
N4 C26 C27A 124.8(4) . . ?
C27A C26 H26 117.6 . . ?
C26 C27A C28B 122.7(7) . . ?
C32 C27A C26 127.5(3) . . ?
C32 C27A C28A 120.0 . . ?
C32 C27A C28B 109.7(6) . . ?
C28A C27A C26 112.5(3) . . ?
O2 C32 C27A 121.3(3) . . ?
O2 C32 C31 118.6(3) . . ?
C31 C32 C27A 120.0 . . ?
C31A C32 O2 110.9(8) . . ?
C31A C32 C27A 127.8(8) . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30A 120.0 . . ?
C30A C31 H31 120.0 . . ?
C31 C30A H30A 120.0 . . ?
C29A C30A C31 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A I2 121.9(4) . . ?
C28A C29A I2 118.1(4) . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C32 C31A H31A 120.8 . . ?
C30B C31A C32 118.4(14) . . ?
C30B C31A H31A 120.8 . . ?
C31A C30B H30B 119.3 . . ?
C31A C30B C29B 121.4(13) . . ?
C29B C30B H30B 119.3 . . ?
C30B C29B C28B 119.6(11) . . ?
O4 C29B C30B 120.3(13) . . ?
O4 C29B C28B 120.1(12) . . ?
C27A C28B H28B 118.6 . . ?
C29B C28B C27A 122.9(10) . . ?
C29B C28B H28B 118.6 . . ?
C29B O4 C34 121.8(12) . . ?
C11 C16 O1 123.8(5) . . ?
C11 C16 C15 120.0 . . ?
C15 C16 O1 116.0(5) . . ?
C10 C11 C16 123.5(5) . . ?
C10 C11 C12 116.4(5) . . ?
C12 C11 C16 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 I1 120.4(4) . . ?
C12 C13 C14 120.0 . . ?
C14 C13 I1 119.6(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
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 . . ?
C13A O3 C33 115.4(13) . . ?
O1 C16A C11A 123.8(5) . . ?
O1 C16A C15A 116.1(5) . . ?
C11A C16A C15A 120.0 . . ?
C16A C11A C10 125.3(5) . . ?
C12A C11A C10 114.7(5) . . ?
C12A C11A C16A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
O3 C13A C12A 129.1(6) . . ?
O3 C13A C14A 110.7(6) . . ?
C14A C13A C12A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
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 . . ?
O5 N5 O7 118.5(4) . . ?
O6 N5 O5 122.2(5) . . ?
O6 N5 O7 119.3(5) . . ?
C35 O8 H8 109.5 . . ?
O8 C35 H35A 109.5 . . ?
O8 C35 H35B 109.5 . . ?
O8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O9 H9 109.5 . . ?
O9 C36 H36A 109.5 . . ?
O9 C36 H36B 109.5 . . ?
O9 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C16 C11 9.9(8) . . . . ?
Fe1 O1 C16 C15 -174.2(4) . . . . ?
Fe1 O1 C16A C11A -5.0(9) . . . . ?
Fe1 O1 C16A C15A 178.4(4) . . . . ?
Fe1 O2 C32 C27A -0.4(6) . . . . ?
Fe1 O2 C32 C31 -178.1(3) . . . . ?
Fe1 O2 C32 C31A -180.0(9) . . . . ?
Fe1 N1 C1 C2 174.4(4) . . . . ?
Fe1 N1 C9 C4 -176.3(4) . . . . ?
Fe1 N1 C9 C8 3.6(5) . . . . ?
Fe1 N2 C8 C7 178.5(4) . . . . ?
Fe1 N2 C8 C9 -1.6(5) . . . . ?
Fe1 N2 C10 C11 7.8(9) . . . . ?
Fe1 N2 C10 C11A -0.8(8) . . . . ?
Fe1 N3 C17 C18 178.5(4) . . . . ?
Fe1 N3 C25 C20 -178.4(4) . . . . ?
Fe1 N3 C25 C24 0.3(5) . . . . ?
Fe1 N4 C24 C23 179.5(4) . . . . ?
Fe1 N4 C24 C25 -0.2(5) . . . . ?
Fe1 N4 C26 C27A 4.7(6) . . . . ?
O1 Fe1 O2 C32 -89.4(4) . . . . ?
O1 C16 C11 C10 -1.5(8) . . . . ?
O1 C16 C11 C12 175.8(8) . . . . ?
O1 C16 C15 C14 -176.1(8) . . . . ?
O1 C16A C11A C10 3.8(8) . . . . ?
O1 C16A C11A C12A -176.5(9) . . . . ?
O1 C16A C15A C14A 176.7(8) . . . . ?
O2 Fe1 O1 C16 -99.3(6) . . . . ?
O2 Fe1 O1 C16A -88.5(7) . . . . ?
O2 C32 C31 C30A 177.8(5) . . . . ?
O2 C32 C31A C30B -179.7(11) . . . . ?
N1 Fe1 O2 C32 95.3(4) . . . . ?
N1 C1 C2 C3 0.7(8) . . . . ?
N2 Fe1 O1 C16 -8.0(6) . . . . ?
N2 Fe1 O1 C16A 2.8(7) . . . . ?
N2 Fe1 O2 C32 176.7(4) . . . . ?
N2 C8 C9 N1 -1.4(6) . . . . ?
N2 C8 C9 C4 178.5(4) . . . . ?
N2 C10 C11 C16 -7.9(10) . . . . ?
N2 C10 C11 C12 174.7(5) . . . . ?
N2 C10 C11A C16A -0.8(9) . . . . ?
N2 C10 C11A C12A 179.4(5) . . . . ?
N3 Fe1 O1 C16 85.9(6) . . . . ?
N3 Fe1 O1 C16A 96.7(7) . . . . ?
N3 C17 C18 C19 -0.5(8) . . . . ?
N4 Fe1 O1 C16 167.3(6) . . . . ?
N4 Fe1 O1 C16A 178.1(7) . . . . ?
N4 Fe1 O2 C32 1.2(4) . . . . ?
N4 C24 C25 N3 -0.1(6) . . . . ?
N4 C24 C25 C20 178.7(4) . . . . ?
N4 C26 C27A C32 -3.4(7) . . . . ?
N4 C26 C27A C28A 175.4(4) . . . . ?
N4 C26 C27A C28B 177.6(8) . . . . ?
C1 N1 C9 C4 -1.1(7) . . . . ?
C1 N1 C9 C8 178.7(4) . . . . ?
C1 C2 C3 C4 -0.4(8) . . . . ?
C2 C3 C4 C5 179.3(5) . . . . ?
C2 C3 C4 C9 -0.6(8) . . . . ?
C3 C4 C5 C6 179.7(6) . . . . ?
C3 C4 C9 N1 1.4(7) . . . . ?
C3 C4 C9 C8 -178.5(5) . . . . ?
C4 C5 C6 C7 -1.0(9) . . . . ?
C5 C4 C9 N1 -178.5(5) . . . . ?
C5 C4 C9 C8 1.6(7) . . . . ?
C5 C6 C7 C8 1.1(9) . . . . ?
C6 C7 C8 N2 -179.9(5) . . . . ?
C6 C7 C8 C9 0.2(8) . . . . ?
C7 C8 C9 N1 178.6(4) . . . . ?
C7 C8 C9 C4 -1.5(7) . . . . ?
C8 N2 C10 C11 -172.6(7) . . . . ?
C8 N2 C10 C11A 178.8(6) . . . . ?
C9 N1 C1 C2 0.1(7) . . . . ?
C9 C4 C5 C6 -0.3(8) . . . . ?
C10 N2 C8 C7 -1.2(8) . . . . ?
C10 N2 C8 C9 178.7(4) . . . . ?
C10 C11 C12 C13 177.5(8) . . . . ?
C10 C11A C12A C13A 179.8(8) . . . . ?
C17 N3 C25 C20 0.6(7) . . . . ?
C17 N3 C25 C24 179.3(4) . . . . ?
C17 C18 C19 C20 1.3(8) . . . . ?
C18 C19 C20 C21 179.8(5) . . . . ?
C18 C19 C20 C25 -1.1(8) . . . . ?
C19 C20 C21 C22 178.9(5) . . . . ?
C19 C20 C25 N3 0.2(7) . . . . ?
C19 C20 C25 C24 -178.5(5) . . . . ?
C20 C21 C22 C23 0.2(8) . . . . ?
C21 C20 C25 N3 179.3(4) . . . . ?
C21 C20 C25 C24 0.6(7) . . . . ?
C21 C22 C23 C24 -0.8(8) . . . . ?
C22 C23 C24 N4 -178.6(5) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
C23 C24 C25 N3 -179.9(4) . . . . ?
C23 C24 C25 C20 -1.1(7) . . . . ?
C24 N4 C26 C27A -175.1(4) . . . . ?
C25 N3 C17 C18 -0.4(7) . . . . ?
C25 C20 C21 C22 -0.1(8) . . . . ?
C26 N4 C24 C23 -0.6(7) . . . . ?
C26 N4 C24 C25 179.6(4) . . . . ?
C26 C27A C32 O2 0.9(7) . . . . ?
C26 C27A C32 C31 178.6(5) . . . . ?
C26 C27A C32 C31A -179.5(11) . . . . ?
C26 C27A C28A C29A -178.8(5) . . . . ?
C26 C27A C28B C29B -178.6(10) . . . . ?
C27A C32 C31 C30A 0.0 . . . . ?
C27A C32 C31A C30B 1(2) . . . . ?
C32 C27A C28A C29A 0.0 . . . . ?
C32 C27A C28B C29B 2.3(15) . . . . ?
C32 C31 C30A C29A 0.0 . . . . ?
C32 C31A C30B C29B -3(2) . . . . ?
C31 C30A C29A C28A 0.0 . . . . ?
C31 C30A C29A I2 -177.3(6) . . . . ?
C30A C29A C28A C27A 0.0 . . . . ?
C28A C27A C32 O2 -177.7(5) . . . . ?
C28A C27A C32 C31 0.0 . . . . ?
C31A C30B C29B C28B 5(2) . . . . ?
C31A C30B C29B O4 -177.0(15) . . . . ?
C30B C29B C28B C27A -4(2) . . . . ?
C30B C29B O4 C34 171.4(14) . . . . ?
C28B C27A C32 O2 -180.0(7) . . . . ?
C28B C27A C32 C31A -0.4(16) . . . . ?
C28B C29B O4 C34 -10(2) . . . . ?
I1 C13 C14 C15 178.4(6) . . . . ?
O4 C29B C28B C27A 177.2(13) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C11 C12 C13 I1 -178.4(6) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C15 C16 C11 C10 -177.3(9) . . . . ?
C15 C16 C11 C12 0.0 . . . . ?
I2 C29A C28A C27A 177.4(5) . . . . ?
O3 C13A C14A C15A 175.9(8) . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
C11A C16A C15A C14A 0.0 . . . . ?
C11A C12A C13A O3 -175.0(9) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C15A C16A C11A C10 -179.7(8) . . . . ?
C15A C16A C11A C12A 0.0 . . . . ?
C33 O3 C13A C12A -15.9(17) . . . . ?
C33 O3 C13A C14A 168.7(13) . . . . ?

_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
;
####################################################################### 
# 
# 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_rdt82-300k
_database_code_depnum_ccdc_archive 'CCDC 2281919'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H23 Fe I N4 O3, N O3, 1.6(C H4 O)'
_chemical_formula_sum            'C34.60 H29.40 Fe I N5 O7.60'
_chemical_formula_weight         819.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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                   11.9974(7)
_cell_length_b                   12.4166(6)
_cell_length_c                   12.9275(5)
_cell_angle_alpha                79.464(4)
_cell_angle_beta                 69.435(5)
_cell_angle_gamma                69.693(5)
_cell_volume                     1686.90(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6643
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      67.7880
_cell_measurement_theta_min      3.6200
_shelx_estimated_absorpt_T_max   0.533
_shelx_estimated_absorpt_T_min   0.053
_exptl_absorpt_coefficient_mu    11.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.76a (Rigaku Oxford Diffraction, 2020)
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    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.629
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19710
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.682
_diffrn_reflns_theta_min         3.661
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -32.00   0.50    0.65    --  -40.91 -32.00 -77.00  148
  2  ω     32.00 107.00   0.50    0.65    --   40.91  32.00  81.00  150
  3  ω     31.00 105.00   0.50    2.70    --   96.59 -32.00 -77.00  148
  4  ω     88.00 157.00   0.50    2.70    --   96.59  32.00  81.00  138
  5  ω   -104.00 -25.00   0.50    0.65    --  -40.91 -50.00  60.00  158
  6  ω    -66.00  24.00   0.50    0.65    --  -40.91  77.00  30.00  180
  7  ω   -104.00 -25.00   0.50    0.65    --  -40.91 -50.00-180.00  158
  8  ω    -49.00  25.00   0.50    0.65    --  -40.91  32.00  81.00  148
  9  ω    -97.00 -14.00   0.50    0.65    --  -40.91 138.00 120.00  166
 10  ω     29.00 105.00   0.50    0.65    --   40.91  37.00 150.00  152
 11  ω     15.00  42.00   0.50    0.65    --   40.91  81.00 -36.83   54
 12  ω     16.00  42.00   0.50    0.65    --   40.91  76.00  18.19   52
 13  ω    -23.00  71.00   0.50    0.65    --   40.91 -91.00-180.00  188
 14  ω     16.00  42.00   0.50    0.65    --   40.91  78.00-106.99   52
 15  ω     29.00 105.00   0.50    0.65    --   40.91  37.00-120.00  152
 16  ω     15.00  42.00   0.50    0.65    --   40.91  81.00  99.07   54
 17  ω    -25.00  50.00   0.50    0.65    --   40.91 -32.00 -77.00  150
 18  ω     15.00  42.00   0.50    0.65    --   40.91  81.00 -63.41   54
 19  ω     29.00 105.00   0.50    0.65    --   40.91  37.00 -60.00  152
 20  ω    -27.00  50.00   0.50    0.65    --   40.91 -25.00-180.00  154
 21  ω     16.00  42.00   0.50    0.65    --   40.91  78.00  52.11   52
 22  ω     15.00  42.00   0.50    0.65    --   40.91  82.00 -18.60   54
 23  ω     34.00 110.00   0.50    2.70    --   96.59 -42.00   0.00  152
 24  ω     26.00 110.00   0.50    2.70    --   96.59 -17.00  60.00  168
 25  ω     31.00 124.00   0.50    2.70    --   96.59 -86.00   0.00  186
 26  ω     33.00 126.00   0.50    2.70    --   96.59-144.00-150.00  186
 27  ω     34.00 113.00   0.50    2.70    --   96.59 -50.00  60.00  158
 28  ω     32.00 109.00   0.50    2.70    --   96.59-117.00  30.00  154
 29  ω     81.00 157.00   0.50    2.70    --   96.59 117.00   0.00  152
 30  ω     34.00 110.00   0.50    2.70    --   96.59 -42.00 150.00  152
 31  ω     88.00 157.00   0.50    2.70    --   96.59  25.00   0.00  138
 32  ω     77.00 157.00   0.50    2.70    --   96.59  62.00  99.45  160
 33  ω     29.00 105.00   0.50    2.70    --   96.59 -25.00-180.00  152
 34  ω     83.00 157.00   0.50    2.70    --   96.59  17.00-120.00  148
 35  ω     33.00 118.00   0.50    2.70    --   96.59 -68.00   0.00  170
 36  ω     32.00 109.00   0.50    2.70    --   96.59-117.00   0.00  154
 37  ω     32.00 109.00   0.50    2.70    --   96.59-117.00  90.00  154
 38  ω     88.00 157.00   0.50    2.70    --   96.59  25.00 120.00  138
 39  ω     32.00 109.00   0.50    2.70    --   96.59-117.00 -90.00  154
 40  ω     32.00 122.00   0.50    2.70    --   96.59 -77.00-180.00  180
 41  ω     88.00 157.00   0.50    2.70    --   96.59  25.00-120.00  138
 42  ω     32.00 109.00   0.50    2.70    --   96.59-117.00 -60.00  154
 43  ω     88.00 157.00   0.50    2.70    --   96.59  25.00  30.00  138
 44  ω     32.00 109.00   0.50    2.70    --   96.59-117.00 -30.00  154
 45  ω     27.00 105.00   0.50    2.70    --   96.59 -96.00 -30.00  156
 46  ω     32.00 109.00   0.50    2.70    --   96.59-117.00 150.00  154
 47  ω     32.00 109.00   0.50    2.70    --   96.59-117.00-150.00  154
 48  ω   -104.00 -21.00   0.50    0.65    --  -40.91 -63.00   0.00  166
 49  ω   -104.00 -21.00   0.50    0.65    --  -40.91 -63.00 120.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3804
_reflns_number_total             6140
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.120
_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     454
_refine_ls_number_reflns         6140
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0894
_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)+(0.1704P)²+0.8955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2582
_refine_ls_wR_factor_ref         0.2999
_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
 C13-O3
 1.38 with sigma of 0.02
 C29-O4
 1.38 with sigma of 0.02
 C29A-O4
 1.38 with sigma of 0.02
 O4-C33
 1.42 with sigma of 0.02
 O3-C36
 1.42 with sigma of 0.02
 O3-C13
 1.38 with sigma of 0.02
 C11-C12 \\sim C11-C12A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-O3 \\sim C13A-O3
 with sigma of 0.02
 C13-I1 \\sim C13A-I1
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16
 with sigma of 0.02
 C11-C13 \\sim C11-C13A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C12-O3 \\sim C12A-O3
 with sigma of 0.04
 C12-I1 \\sim C12A-I1
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16
 with sigma of 0.04
 C14-O3 \\sim C14A-O3
 with sigma of 0.04
 C14-I1 \\sim C14A-I1
 with sigma of 0.04
 C27-C28 \\sim C27-C28A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C29-I2 \\sim C29A-I2
 with sigma of 0.02
 C29-O4 \\sim C29A-O4
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32
 with sigma of 0.02
 C27-C29 \\sim C27-C29A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C28-I2 \\sim C28A-I2
 with sigma of 0.04
 C28-O4 \\sim C28A-O4
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32
 with sigma of 0.04
 C30-I2 \\sim C30A-I2
 with sigma of 0.04
 C30-O4 \\sim C30A-O4
 with sigma of 0.04
3. Rigid bond restraints
 O4, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O8, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O8 \\sim C34: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uiso(C33) = Uiso(O4)
Uiso(O3) = Uiso(C36)
5. Rigid body (RIGU) restrains
 O4, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O8, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: C12(0.5) H12(0.5) C13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5)
 C28(0.5) H28(0.5) C29(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5) I2(0.5) O3(0.5)
 C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) I1(0.5) O4(0.5) C33(0.5) H33A(0.5)
 H33B(0.5) H33C(0.5) O8(0.8) H8(0.8) C34(0.8) H34A(0.8) H34B(0.8) H34C(0.8)
 O9(0.8) H9(0.8) C35(0.8) H35A(0.8) H35B(0.8) H35C(0.8) C12A(0.5) H12A(0.5)
 C13A(0.5) C14A(0.5) H14A(0.5) C15A(0.5) H15A(0.5) C28A(0.5) H28A(0.5)
 C29A(0.5) C30A(0.5) H30A(0.5) C31A(0.5) H31A(0.5)
7.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), C12A(H12A), C14A(H14A), C15A(H15A), C28A(H28A),
 C30A(H30A), C31A(H31A)
7.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C)
7.c Idealised tetrahedral OH refined as rotating group:
 O8(H8), O9(H9)
;
_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
Fe1 Fe 0.62942(12) 0.44459(11) 0.70847(9) 0.0584(4) Uani 1 1 d . . . . .
O1 O 0.5151(7) 0.3569(6) 0.7782(5) 0.0829(18) Uani 1 1 d . . . . .
O2 O 0.5027(6) 0.5896(5) 0.7210(5) 0.0742(16) Uani 1 1 d . . . . .
N1 N 0.7605(6) 0.5263(6) 0.5982(5) 0.0588(16) Uani 1 1 d . . . . .
N2 N 0.6361(6) 0.4089(6) 0.5543(5) 0.0566(15) Uani 1 1 d . . . . .
N3 N 0.7844(7) 0.2993(6) 0.7197(5) 0.0618(17) Uani 1 1 d . . . . .
N4 N 0.6583(7) 0.4724(6) 0.8503(5) 0.0632(18) Uani 1 1 d . . . . .
C1 C 0.8173(9) 0.5850(8) 0.6259(8) 0.069(2) Uani 1 1 d . . . . .
H1 H 0.805520 0.587956 0.700454 0.083 Uiso 1 1 calc R U . . .
C2 C 0.8957(10) 0.6437(8) 0.5458(9) 0.085(3) Uani 1 1 d . . . . .
H2 H 0.934378 0.684759 0.567746 0.102 Uiso 1 1 calc R U . . .
C3 C 0.9141(10) 0.6396(8) 0.4363(9) 0.084(3) Uani 1 1 d . . . . .
H3 H 0.966264 0.677065 0.382982 0.100 Uiso 1 1 calc R U . . .
C4 C 0.8526(9) 0.5772(7) 0.4038(8) 0.069(2) Uani 1 1 d . . . . .
C5 C 0.8667(11) 0.5675(10) 0.2929(8) 0.088(3) Uani 1 1 d . . . . .
H5 H 0.917578 0.603366 0.236015 0.106 Uiso 1 1 calc R U . . .
C6 C 0.8071(11) 0.5067(10) 0.2692(8) 0.090(3) Uani 1 1 d . . . . .
H6 H 0.818774 0.500009 0.195370 0.108 Uiso 1 1 calc R U . . .
C7 C 0.7272(9) 0.4523(8) 0.3522(7) 0.072(2) Uani 1 1 d . . . . .
H7 H 0.684983 0.412703 0.333065 0.086 Uiso 1 1 calc R U . . .
C8 C 0.7123(8) 0.4581(7) 0.4611(6) 0.0579(19) Uani 1 1 d . . . . .
C9 C 0.7765(8) 0.5226(7) 0.4877(6) 0.061(2) Uani 1 1 d . . . . .
C10 C 0.5783(8) 0.3449(7) 0.5401(7) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.587261 0.336667 0.467283 0.078 Uiso 1 1 calc R U . . .
C11 C 0.5027(9) 0.2862(8) 0.6236(7) 0.069(2) Uani 1 1 d D . . . .
C12 C 0.4341(19) 0.2252(16) 0.6015(16) 0.063(6) Uiso 0.5 1 d D . P A 1
H12 H 0.444748 0.218534 0.527912 0.076 Uiso 0.5 1 calc R U P A 1
C13 C 0.3517(18) 0.1747(16) 0.6832(15) 0.067(5) Uiso 0.5 1 d D . P A 1
C14 C 0.3304(19) 0.1848(18) 0.7913(16) 0.075(6) Uiso 0.5 1 d D . P A 1
H14 H 0.279330 0.146503 0.844999 0.090 Uiso 0.5 1 calc R U P A 1
C15 C 0.3830(17) 0.2509(18) 0.8242(14) 0.071(6) Uiso 0.5 1 d D . P A 1
H15 H 0.360101 0.267103 0.897634 0.086 Uiso 0.5 1 calc R U P A 1
C16 C 0.4753(9) 0.2929(8) 0.7373(8) 0.076(3) Uani 1 1 d D . . . .
C17 C 0.8400(10) 0.2159(9) 0.6514(8) 0.077(3) Uani 1 1 d . . . . .
H17 H 0.811602 0.220851 0.591838 0.093 Uiso 1 1 calc R U . . .
C18 C 0.9405(12) 0.1198(10) 0.6649(10) 0.097(3) Uani 1 1 d . . . . .
H18 H 0.981427 0.064790 0.612752 0.116 Uiso 1 1 calc R U . . .
C19 C 0.9766(11) 0.1091(9) 0.7568(9) 0.089(3) Uani 1 1 d . . . . .
H19 H 1.040727 0.044982 0.769082 0.106 Uiso 1 1 calc R U . . .
C20 C 0.9160(9) 0.1961(8) 0.8329(8) 0.073(2) Uani 1 1 d . . . . .
C21 C 0.9490(11) 0.1929(11) 0.9271(10) 0.089(3) Uani 1 1 d . . . . .
H21 H 1.013607 0.131403 0.942387 0.107 Uiso 1 1 calc R U . . .
C22 C 0.8866(12) 0.2799(11) 0.9964(10) 0.093(3) Uani 1 1 d . . . . .
H22 H 0.908766 0.276602 1.059268 0.111 Uiso 1 1 calc R U . . .
C23 C 0.7887(10) 0.3755(9) 0.9749(8) 0.079(3) Uani 1 1 d . . . . .
H23 H 0.747545 0.433942 1.023433 0.095 Uiso 1 1 calc R U . . .
C24 C 0.7548(8) 0.3820(8) 0.8843(7) 0.064(2) Uani 1 1 d . . . . .
C25 C 0.8197(8) 0.2912(7) 0.8106(7) 0.063(2) Uani 1 1 d . . . . .
C26 C 0.5983(9) 0.5599(9) 0.9075(7) 0.070(2) Uani 1 1 d . . . . .
H26 H 0.616762 0.559569 0.971637 0.083 Uiso 1 1 calc R U . . .
C27 C 0.5040(8) 0.6595(7) 0.8805(6) 0.062(2) Uani 1 1 d D . . . .
C28 C 0.459(3) 0.7457(17) 0.9568(18) 0.057(9) Uiso 0.5 1 d D . P B 1
H28 H 0.488425 0.736147 1.016351 0.068 Uiso 0.5 1 calc R U P B 1
C29 C 0.3685(18) 0.8436(13) 0.9379(15) 0.048(5) Uiso 0.5 1 d D . P B 1
C30 C 0.3223(18) 0.8584(14) 0.8485(16) 0.054(6) Uiso 0.5 1 d D . P B 1
H30 H 0.261459 0.926318 0.837773 0.065 Uiso 0.5 1 calc R U P B 1
C31 C 0.366(3) 0.7741(16) 0.778(2) 0.058(10) Uiso 0.5 1 d D . P B 1
H31 H 0.332941 0.783735 0.720711 0.069 Uiso 0.5 1 calc R U P B 1
C32 C 0.4609(8) 0.6724(8) 0.7902(7) 0.064(2) Uani 1 1 d D . . . .
I2 I 0.30032(17) 0.97492(12) 1.05153(11) 0.0781(5) Uani 0.5 1 d . . P B 1
O3 O 0.2929(15) 0.1067(13) 0.6604(13) 0.101(4) Uiso 0.5 1 d D . P A 1
C36 C 0.309(3) 0.091(3) 0.5520(18) 0.101(4) Uiso 0.5 1 d D . P A 1
H36A H 0.394766 0.049386 0.516658 0.152 Uiso 0.5 1 calc R U P A 1
H36B H 0.286540 0.164204 0.512475 0.152 Uiso 0.5 1 calc R U P A 1
H36C H 0.256383 0.047415 0.551809 0.152 Uiso 0.5 1 calc R U P A 1
I1 I 0.31257(14) 0.05391(12) 0.59497(12) 0.0800(5) Uani 0.5 1 d . . P A 2
O4 O 0.2857(15) 0.9488(14) 0.9918(14) 0.099(4) Uiso 0.5 1 d D . P B 2
C33 C 0.329(3) 0.952(3) 1.075(3) 0.099(4) Uiso 0.5 1 d D . P B 2
H33A H 0.282024 1.021783 1.111377 0.148 Uiso 0.5 1 calc R U P B 2
H33B H 0.415936 0.947879 1.044837 0.148 Uiso 0.5 1 calc R U P B 2
H33C H 0.320931 0.887084 1.127514 0.148 Uiso 0.5 1 calc R U P B 2
O5 O 0.8093(10) 0.1611(8) 0.4129(8) 0.117(3) Uani 1 1 d . . . . .
O6 O 0.9359(11) 0.1780(9) 0.2481(7) 0.134(3) Uani 1 1 d . . . . .
O7 O 0.9874(9) 0.1724(9) 0.3902(7) 0.121(3) Uani 1 1 d . . . . .
N5 N 0.9115(10) 0.1708(7) 0.3484(8) 0.087(2) Uani 1 1 d . . . . .
O8 O 0.7760(11) 0.6660(11) 0.9103(12) 0.128(3) Uani 0.8 1 d . U P . .
H8 H 0.719876 0.722389 0.938831 0.192 Uiso 0.8 1 calc R U P . .
C34 C 0.8800(16) 0.6531(17) 0.9369(16) 0.128(3) Uani 0.8 1 d . U P . .
H34A H 0.927579 0.699089 0.884818 0.192 Uiso 0.8 1 calc R U P . .
H34B H 0.929978 0.573633 0.934685 0.192 Uiso 0.8 1 calc R U P . .
H34C H 0.855888 0.677446 1.010100 0.192 Uiso 0.8 1 calc R U P . .
O9 O 0.7775(12) 0.8500(11) 0.7626(10) 0.119(3) Uani 0.8 1 d . . P . .
H9 H 0.790683 0.780391 0.764316 0.179 Uiso 0.8 1 calc R U P . .
C35 C 0.690(2) 0.907(2) 0.7113(15) 0.147(7) Uani 0.8 1 d . . P . .
H35A H 0.706594 0.867914 0.647110 0.220 Uiso 0.8 1 calc R U P . .
H35B H 0.692304 0.984135 0.689189 0.220 Uiso 0.8 1 calc R U P . .
H35C H 0.608328 0.907994 0.761372 0.220 Uiso 0.8 1 calc R U P . .
C12A C 0.467(2) 0.2122(16) 0.5748(16) 0.065(6) Uiso 0.5 1 d D . P A 2
H12A H 0.491790 0.208079 0.498564 0.078 Uiso 0.5 1 calc R U P A 2
C13A C 0.3936(15) 0.1471(12) 0.6482(13) 0.048(4) Uiso 0.5 1 d D . P A 2
C14A C 0.3678(17) 0.1503(15) 0.7584(14) 0.063(5) Uiso 0.5 1 d D . P A 2
H14A H 0.316576 0.108837 0.806604 0.076 Uiso 0.5 1 calc R U P A 2
C15A C 0.4144(16) 0.2126(15) 0.8027(14) 0.060(5) Uiso 0.5 1 d D . P A 2
H15A H 0.405225 0.201167 0.878014 0.072 Uiso 0.5 1 calc R U P A 2
C28A C 0.441(3) 0.757(2) 0.950(3) 0.093(16) Uiso 0.5 1 d D . P B 2
H28A H 0.463140 0.753690 1.012578 0.112 Uiso 0.5 1 calc R U P B 2
C29A C 0.350(4) 0.853(3) 0.928(3) 0.138(18) Uiso 0.5 1 d D . P B 2
C30A C 0.312(4) 0.860(3) 0.835(4) 0.15(2) Uiso 0.5 1 d D . P B 2
H30A H 0.245887 0.920966 0.821740 0.177 Uiso 0.5 1 calc R U P B 2
C31A C 0.375(4) 0.774(2) 0.765(3) 0.10(2) Uiso 0.5 1 d D . P B 2
H31A H 0.359784 0.782568 0.697837 0.119 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.920(6) . ?
Fe1 O2 1.901(6) . ?
Fe1 N1 2.130(6) . ?
Fe1 N2 2.088(6) . ?
Fe1 N3 2.121(8) . ?
Fe1 N4 2.088(6) . ?
O1 C16 1.316(10) . ?
O2 C32 1.331(10) . ?
N1 C1 1.317(10) . ?
N1 C9 1.380(10) . ?
N2 C8 1.416(10) . ?
N2 C10 1.293(10) . ?
N3 C17 1.318(12) . ?
N3 C25 1.358(10) . ?
N4 C24 1.438(11) . ?
N4 C26 1.274(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.416(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.434(13) . ?
C4 C5 1.406(13) . ?
C4 C9 1.390(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.338(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.410(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(11) . ?
C8 C9 1.439(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.415(12) . ?
C11 C12 1.417(15) . ?
C11 C16 1.402(13) . ?
C11 C12A 1.449(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(19) . ?
C13 C14 1.35(2) . ?
C13 O3 1.396(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.39(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.439(16) . ?
C16 C15A 1.417(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.408(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(15) . ?
C19 H19 0.9300 . ?
C19 C20 1.416(15) . ?
C20 C21 1.396(14) . ?
C20 C25 1.405(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.361(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.417(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.349(11) . ?
C24 C25 1.431(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.441(13) . ?
C27 C28 1.422(15) . ?
C27 C32 1.399(11) . ?
C27 C28A 1.459(17) . ?
C28 H28 0.9300 . ?
C28 C29 1.37(2) . ?
C29 C30 1.41(2) . ?
C29 I2 2.143(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.353(18) . ?
C31 H31 0.9300 . ?
C31 C32 1.403(15) . ?
C32 C31A 1.391(18) . ?
O3 C36 1.389(17) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
I1 C13A 2.074(13) . ?
O4 C33 1.362(18) . ?
O4 C29A 1.400(17) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O5 N5 1.249(12) . ?
O6 N5 1.219(12) . ?
O7 N5 1.217(11) . ?
O8 H8 0.8200 . ?
O8 C34 1.358(18) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O9 H9 0.8200 . ?
O9 C35 1.36(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C12A H12A 0.9300 . ?
C12A C13A 1.398(19) . ?
C13A C14A 1.35(2) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.387(19) . ?
C15A H15A 0.9300 . ?
C28A H28A 0.9300 . ?
C28A C29A 1.37(2) . ?
C29A C30A 1.42(2) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.36(2) . ?
C31A H31A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 167.1(3) . . ?
O1 Fe1 N2 89.1(2) . . ?
O1 Fe1 N3 91.5(3) . . ?
O1 Fe1 N4 98.2(3) . . ?
O2 Fe1 O1 94.8(3) . . ?
O2 Fe1 N1 89.1(3) . . ?
O2 Fe1 N2 98.1(2) . . ?
O2 Fe1 N3 166.2(2) . . ?
O2 Fe1 N4 88.8(3) . . ?
N2 Fe1 N1 78.2(2) . . ?
N2 Fe1 N3 94.3(3) . . ?
N2 Fe1 N4 169.5(3) . . ?
N3 Fe1 N1 87.4(3) . . ?
N4 Fe1 N1 94.1(2) . . ?
N4 Fe1 N3 78.1(3) . . ?
C16 O1 Fe1 131.6(6) . . ?
C32 O2 Fe1 132.9(5) . . ?
C1 N1 Fe1 126.6(6) . . ?
C1 N1 C9 119.1(7) . . ?
C9 N1 Fe1 114.1(5) . . ?
C8 N2 Fe1 115.7(4) . . ?
C10 N2 Fe1 124.6(6) . . ?
C10 N2 C8 119.7(7) . . ?
C17 N3 Fe1 125.2(6) . . ?
C17 N3 C25 119.8(8) . . ?
C25 N3 Fe1 114.8(6) . . ?
C24 N4 Fe1 115.1(5) . . ?
C26 N4 Fe1 126.0(6) . . ?
C26 N4 C24 118.9(7) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(8) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(8) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(8) . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 123.6(9) . . ?
C9 C4 C3 117.2(8) . . ?
C9 C4 C5 119.2(8) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(9) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.4(9) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(8) . . ?
C8 C7 H7 120.2 . . ?
N2 C8 C9 114.4(6) . . ?
C7 C8 N2 126.8(7) . . ?
C7 C8 C9 118.7(7) . . ?
N1 C9 C4 122.4(7) . . ?
N1 C9 C8 117.4(7) . . ?
C4 C9 C8 120.2(7) . . ?
N2 C10 H10 116.5 . . ?
N2 C10 C11 126.9(8) . . ?
C11 C10 H10 116.5 . . ?
C10 C11 C12 123.4(10) . . ?
C10 C11 C12A 110.5(10) . . ?
C16 C11 C10 124.0(7) . . ?
C16 C11 C12 112.2(11) . . ?
C16 C11 C12A 125.4(10) . . ?
C11 C12 H12 118.0 . . ?
C13 C12 C11 124.1(15) . . ?
C13 C12 H12 118.0 . . ?
C12 C13 O3 123.4(16) . . ?
C14 C13 C12 120.2(13) . . ?
C14 C13 O3 116.3(15) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.5(15) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 122.1 . . ?
C14 C15 C16 115.7(15) . . ?
C16 C15 H15 122.1 . . ?
O1 C16 C11 123.4(8) . . ?
O1 C16 C15 109.9(10) . . ?
O1 C16 C15A 123.5(10) . . ?
C11 C16 C15 125.6(10) . . ?
C11 C16 C15A 112.6(10) . . ?
N3 C17 H17 118.7 . . ?
N3 C17 C18 122.7(9) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.4(11) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(10) . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 123.3(10) . . ?
C21 C20 C25 118.9(10) . . ?
C25 C20 C19 117.9(8) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(10) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(9) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(10) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 N4 127.4(9) . . ?
C23 C24 C25 118.9(9) . . ?
C25 C24 N4 113.8(6) . . ?
N3 C25 C20 121.4(9) . . ?
N3 C25 C24 118.0(8) . . ?
C20 C25 C24 120.5(8) . . ?
N4 C26 H26 117.4 . . ?
N4 C26 C27 125.2(7) . . ?
C27 C26 H26 117.4 . . ?
C26 C27 C28A 121.7(13) . . ?
C28 C27 C26 112.2(12) . . ?
C32 C27 C26 125.1(8) . . ?
C32 C27 C28 122.8(13) . . ?
C32 C27 C28A 113.2(14) . . ?
C27 C28 H28 121.8 . . ?
C29 C28 C27 116.3(16) . . ?
C29 C28 H28 121.8 . . ?
C28 C29 C30 122.1(12) . . ?
C28 C29 I2 116.7(11) . . ?
C30 C29 I2 121.2(10) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(13) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(15) . . ?
C32 C31 H31 119.5 . . ?
O2 C32 C27 121.9(8) . . ?
O2 C32 C31 120.6(10) . . ?
O2 C32 C31A 116.0(13) . . ?
C27 C32 C31 117.5(11) . . ?
C31A C32 C27 122.1(14) . . ?
C36 O3 C13 120.8(18) . . ?
O3 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
O3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 O4 C29A 116(2) . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 N5 O5 122.3(10) . . ?
O7 N5 O5 117.0(10) . . ?
O7 N5 O6 120.7(12) . . ?
C34 O8 H8 109.5 . . ?
O8 C34 H34A 109.5 . . ?
O8 C34 H34B 109.5 . . ?
O8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 O9 H9 109.5 . . ?
O9 C35 H35A 109.5 . . ?
O9 C35 H35B 109.5 . . ?
O9 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C12A H12A 121.7 . . ?
C13A C12A C11 116.6(15) . . ?
C13A C12A H12A 121.7 . . ?
C12A C13A I1 122.4(11) . . ?
C14A C13A I1 118.4(10) . . ?
C14A C13A C12A 119.1(13) . . ?
C13A C14A H14A 118.5 . . ?
C13A C14A C15A 123.0(14) . . ?
C15A C14A H14A 118.5 . . ?
C16 C15A H15A 118.8 . . ?
C14A C15A C16 122.3(14) . . ?
C14A C15A H15A 118.8 . . ?
C27 C28A H28A 118.0 . . ?
C29A C28A C27 124.0(19) . . ?
C29A C28A H28A 118.0 . . ?
O4 C29A C30A 114(2) . . ?
C28A C29A O4 127(2) . . ?
C28A C29A C30A 119.4(17) . . ?
C29A C30A H30A 121.1 . . ?
C31A C30A C29A 118(2) . . ?
C31A C30A H30A 121.1 . . ?
C32 C31A H31A 118.6 . . ?
C30A C31A C32 123(2) . . ?
C30A C31A H31A 118.6 . . ?

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
Fe1 O1 C16 C11 -7.4(16) . . . . ?
Fe1 O1 C16 C15 -176.3(10) . . . . ?
Fe1 O1 C16 C15A 164.3(11) . . . . ?
Fe1 O2 C32 C27 -5.2(13) . . . . ?
Fe1 O2 C32 C31 178.3(19) . . . . ?
Fe1 O2 C32 C31A 173(3) . . . . ?
Fe1 N1 C1 C2 -175.0(7) . . . . ?
Fe1 N1 C9 C4 176.1(7) . . . . ?
Fe1 N1 C9 C8 -4.7(10) . . . . ?
Fe1 N2 C8 C7 -176.6(8) . . . . ?
Fe1 N2 C8 C9 1.8(9) . . . . ?
Fe1 N2 C10 C11 -1.2(14) . . . . ?
Fe1 N3 C17 C18 -178.1(7) . . . . ?
Fe1 N3 C25 C20 176.1(6) . . . . ?
Fe1 N3 C25 C24 -3.1(9) . . . . ?
Fe1 N4 C24 C23 -176.8(7) . . . . ?
Fe1 N4 C24 C25 3.5(8) . . . . ?
Fe1 N4 C26 C27 -3.9(12) . . . . ?
O1 C16 C15A C14A 176.7(15) . . . . ?
O2 C32 C31A C30A 171(4) . . . . ?
N1 C1 C2 C3 -0.3(16) . . . . ?
N2 C8 C9 N1 2.0(11) . . . . ?
N2 C8 C9 C4 -178.8(8) . . . . ?
N2 C10 C11 C12 174.7(13) . . . . ?
N2 C10 C11 C16 2.6(16) . . . . ?
N2 C10 C11 C12A -172.8(12) . . . . ?
N3 C17 C18 C19 4.2(15) . . . . ?
N4 C24 C25 N3 -0.2(10) . . . . ?
N4 C24 C25 C20 -179.5(7) . . . . ?
N4 C26 C27 C28 -176.8(15) . . . . ?
N4 C26 C27 C32 2.8(14) . . . . ?
N4 C26 C27 C28A -179(2) . . . . ?
C1 N1 C9 C4 1.1(13) . . . . ?
C1 N1 C9 C8 -179.7(8) . . . . ?
C1 C2 C3 C4 0.8(16) . . . . ?
C2 C3 C4 C5 -179.5(10) . . . . ?
C2 C3 C4 C9 -0.4(15) . . . . ?
C3 C4 C5 C6 179.3(11) . . . . ?
C3 C4 C9 N1 -0.6(14) . . . . ?
C3 C4 C9 C8 -179.8(9) . . . . ?
C4 C5 C6 C7 1.1(18) . . . . ?
C5 C4 C9 N1 178.5(9) . . . . ?
C5 C4 C9 C8 -0.7(14) . . . . ?
C5 C6 C7 C8 -2.1(17) . . . . ?
C6 C7 C8 N2 179.9(9) . . . . ?
C6 C7 C8 C9 1.6(14) . . . . ?
C7 C8 C9 N1 -179.5(8) . . . . ?
C7 C8 C9 C4 -0.3(13) . . . . ?
C8 N2 C10 C11 177.6(8) . . . . ?
C9 N1 C1 C2 -0.7(14) . . . . ?
C9 C4 C5 C6 0.2(17) . . . . ?
C10 N2 C8 C7 4.6(14) . . . . ?
C10 N2 C8 C9 -177.0(8) . . . . ?
C10 C11 C12 C13 -174.7(16) . . . . ?
C10 C11 C16 O1 1.7(17) . . . . ?
C10 C11 C16 C15 168.9(14) . . . . ?
C10 C11 C16 C15A -170.8(12) . . . . ?
C10 C11 C12A C13A 179.0(15) . . . . ?
C11 C12 C13 C14 2(3) . . . . ?
C11 C12 C13 O3 -174.4(17) . . . . ?
C11 C16 C15A C14A -11(2) . . . . ?
C11 C12A C13A I1 171.2(12) . . . . ?
C11 C12A C13A C14A -5(3) . . . . ?
C12 C11 C16 O1 -171.2(13) . . . . ?
C12 C11 C16 C15 -4(2) . . . . ?
C12 C13 C14 C15 4(3) . . . . ?
C12 C13 O3 C36 -4(3) . . . . ?
C13 C14 C15 C16 -9(3) . . . . ?
C14 C13 O3 C36 -180(2) . . . . ?
C14 C15 C16 O1 178.1(16) . . . . ?
C14 C15 C16 C11 9(3) . . . . ?
C16 C11 C12 C13 -2(3) . . . . ?
C16 C11 C12A C13A 4(3) . . . . ?
C17 N3 C25 C20 0.9(11) . . . . ?
C17 N3 C25 C24 -178.3(7) . . . . ?
C17 C18 C19 C20 -2.4(16) . . . . ?
C18 C19 C20 C21 -178.6(10) . . . . ?
C18 C19 C20 C25 0.0(14) . . . . ?
C19 C20 C21 C22 179.8(10) . . . . ?
C19 C20 C25 N3 0.8(12) . . . . ?
C19 C20 C25 C24 180.0(8) . . . . ?
C20 C21 C22 C23 -0.7(16) . . . . ?
C21 C20 C25 N3 179.4(8) . . . . ?
C21 C20 C25 C24 -1.3(12) . . . . ?
C21 C22 C23 C24 0.1(15) . . . . ?
C22 C23 C24 N4 -179.9(8) . . . . ?
C22 C23 C24 C25 -0.2(13) . . . . ?
C23 C24 C25 N3 -179.9(7) . . . . ?
C23 C24 C25 C20 0.8(12) . . . . ?
C24 N4 C26 C27 176.6(7) . . . . ?
C25 N3 C17 C18 -3.5(13) . . . . ?
C25 C20 C21 C22 1.2(14) . . . . ?
C26 N4 C24 C23 2.7(12) . . . . ?
C26 N4 C24 C25 -177.0(7) . . . . ?
C26 C27 C28 C29 -179.9(18) . . . . ?
C26 C27 C32 O2 1.8(13) . . . . ?
C26 C27 C32 C31 178.4(19) . . . . ?
C26 C27 C32 C31A -176(3) . . . . ?
C26 C27 C28A C29A -180(4) . . . . ?
C27 C28 C29 C30 0(4) . . . . ?
C27 C28 C29 I2 -179.5(15) . . . . ?
C27 C32 C31A C30A -11(6) . . . . ?
C27 C28A C29A O4 179(4) . . . . ?
C27 C28A C29A C30A 1(7) . . . . ?
C28 C27 C32 O2 -178.6(16) . . . . ?
C28 C27 C32 C31 -2(2) . . . . ?
C28 C29 C30 C31 0(4) . . . . ?
C29 C30 C31 C32 -2(4) . . . . ?
C30 C31 C32 O2 179(2) . . . . ?
C30 C31 C32 C27 3(4) . . . . ?
C32 C27 C28 C29 0(3) . . . . ?
C32 C27 C28A C29A -1(5) . . . . ?
I2 C29 C30 C31 -180(2) . . . . ?
O3 C13 C14 C15 -179(2) . . . . ?
I1 C13A C14A C15A -178.2(15) . . . . ?
O4 C29A C30A C31A 176(4) . . . . ?
C33 O4 C29A C28A 9(7) . . . . ?
C33 O4 C29A C30A -173(4) . . . . ?
C12A C11 C16 O1 176.3(14) . . . . ?
C12A C11 C16 C15A 3.9(19) . . . . ?
C12A C13A C14A C15A -2(3) . . . . ?
C13A C14A C15A C16 11(3) . . . . ?
C28A C27 C32 O2 -176(2) . . . . ?
C28A C27 C32 C31A 6(4) . . . . ?
C28A C29A C30A C31A -6(8) . . . . ?
C29A C30A C31A C32 10(8) . . . . ?

_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
;
####################################################################### 
# 
# 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_rdt133-150k
_database_code_depnum_ccdc_archive 'CCDC 2281920'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H23 Fe I N4 O3, B F4, 0.8(C H4 O), 0.25[CH4O]'
_chemical_formula_sum            'C33.80 H26.20 B F4 Fe I N4 O3.80'
_chemical_formula_weight         818.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.7366(3)
_cell_length_b                   12.3118(2)
_cell_length_c                   12.7998(3)
_cell_angle_alpha                103.907(2)
_cell_angle_beta                 98.433(2)
_cell_angle_gamma                96.219(2)
_cell_volume                     1606.35(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10811
_cell_measurement_temperature    149.9(2)
_cell_measurement_theta_max      68.2760
_cell_measurement_theta_min      3.5940
_shelx_estimated_absorpt_T_max   0.453
_shelx_estimated_absorpt_T_min   0.194
_exptl_absorpt_coefficient_mu    11.907
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             815
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 -1 0.0781
1 -1 -5 0.0530
0 1 -5 0.0571
-3 -4 -5 0.0701
-5 4 1 0.1160
0 -1 -5 0.0472
-1 0 -5 0.0400
5 0 -3 0.0871
-5 0 3 0.0871
0 -5 1 0.0915
5 -2 -3 0.0802
0 0 1 0.0275
-5 1 -2 0.0807

_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.079
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24251
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.766
_diffrn_reflns_theta_min         3.616
_diffrn_ambient_temperature      149.9(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  14.00   0.50    1.00    --  -40.91 100.00-102.00  176
  2  ω     83.00 157.00   0.50    3.50    --   96.59 100.00-102.00  148
  3  ω     26.00 106.00   0.50    3.50    --   96.59-100.00 152.00  160
  4  ω   -105.00 -29.00   0.50    1.00    --  -40.91 -37.00 -60.00  152
  5  ω   -109.00 -32.00   0.50    1.00    --  -40.91 -25.00  30.00  154
  6  ω   -109.00 -32.00   0.50    1.00    --  -40.91 -25.00   0.00  154
  7  ω   -109.00 -32.00   0.50    1.00    --  -40.91 -25.00 150.00  154
  8  ω    -22.00  57.00   0.50    1.00    --   40.91 -50.00 -90.00  158
  9  ω    -23.00  71.00   0.50    1.00    --   40.91 -91.00-180.00  188
 10  ω     15.00  42.00   0.50    1.00    --   40.91  82.00  76.21   54
 11  ω     14.00  97.00   0.50    1.00    --   40.91-138.00 -90.00  166
 12  ω     16.00  42.00   0.50    1.00    --   40.91  76.00  25.96   52
 13  ω    -14.00  75.00   0.50    1.00    --   40.91-100.00 152.00  178
 14  ω     15.00  42.00   0.50    1.00    --   40.91  82.00 -19.95   54
 15  ω     15.00  42.00   0.50    1.00    --   40.91  77.00 -64.89   54
 16  ω     16.00  42.00   0.50    1.00    --   40.91  76.00 127.51   52
 17  ω     32.00 109.00   0.50    1.00    --   40.91  25.00 -60.00  154
 18  ω    -23.00  53.00   0.50    1.00    --   40.91 -37.00  30.00  152
 19  ω     15.00  42.00   0.50    1.00    --   40.91  81.00  52.27   54
 20  ω     15.00  42.00   0.50    1.00    --   40.91  81.00  14.00   54
 21  ω     15.00  42.00   0.50    1.00    --   40.91  82.00 -96.79   54
 22  ω     32.00 109.00   0.50    1.00    --   40.91  25.00-150.00  154
 23  ω     16.00  42.00   0.50    1.00    --   40.91  80.00 126.80   52
 24  ω     15.00  42.00   0.50    1.00    --   40.91  77.00 -46.99   54
 25  ω     32.00 109.00   0.50    3.50    --   96.59-117.00 150.00  154
 26  ω     75.00 157.00   0.50    3.50    --   96.59  68.00 150.00  164
 27  ω     83.00 157.00   0.50    3.50    --   96.59  77.00 -60.00  148
 28  ω     33.00 126.00   0.50    3.50    --   96.59-144.00 -30.00  186
 29  ω     87.00 157.00   0.50    3.50    --   96.59  33.00-120.00  140
 30  ω     32.00 109.00   0.50    3.50    --   96.59-117.00  60.00  154
 31  ω     32.00 109.00   0.50    3.50    --   96.59-117.00-180.00  154
 32  ω     88.00 157.00   0.50    3.50    --   96.59  25.00 120.00  138
 33  ω     83.00 157.00   0.50    3.50    --   96.59  77.00  90.00  148
 34  ω     83.00 157.00   0.50    3.50    --   96.59  77.00 120.00  148
 35  ω     32.00 122.00   0.50    3.50    --   96.59 -77.00 -30.00  180
 36  ω     31.00 124.00   0.50    3.50    --   96.59 -86.00 120.00  186
 37  ω     29.00 105.00   0.50    3.50    --   96.59 -25.00 -30.00  152
 38  ω     33.00 115.00   0.50    3.50    --   96.59 -59.00   0.00  164
 39  ω     32.00 109.00   0.50    3.50    --   96.59-117.00   0.00  154
 40  ω     26.00 110.00   0.50    3.50    --   96.59 -17.00 150.00  168
 41  ω     83.00 157.00   0.50    3.50    --   96.59  17.00  90.00  148
 42  ω     33.00 115.00   0.50    3.50    --   96.59 -59.00  90.00  164
 43  ω     34.00 110.00   0.50    3.50    --   96.59 -42.00 150.00  152
 44  ω     33.00 115.00   0.50    3.50    --   96.59 -59.00-180.00  164
 45  ω     34.00 110.00   0.50    3.50    --   96.59 -42.00 -30.00  152
 46  ω     32.00 109.00   0.50    3.50    --   96.59-117.00  30.00  154
 47  ω     32.00 109.00   0.50    3.50    --   96.59-117.00 120.00  154
 48  ω     32.00 109.00   0.50    3.50    --   96.59-117.00 -30.00  154
 49  ω     32.00 109.00   0.50    3.50    --   96.59-117.00 -90.00  154
 50  ω     81.00 157.00   0.50    3.50    --   96.59  50.00-180.00  152
 51  ω   -105.00 -18.00   0.50    1.00    --  -40.91 -74.00 -62.21  174
 52  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00-180.00  166
 53  ω   -104.00 -25.00   0.50    1.00    --  -40.91 -50.00-120.00  158
 54  ω   -104.00 -25.00   0.50    1.00    --  -40.91 -50.00   0.00  158
 55  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00 120.00  166
 56  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00  90.00  166
 57  ω    -61.00  23.00   0.50    1.00    --  -40.91  63.00  60.00  168
 58  ω     16.00  42.00   0.50    1.00    --   40.91  79.00-122.70   52
 59  ω     15.00  42.00   0.50    1.00    --   40.91  81.00-145.20   54
 60  ω     15.00  42.00   0.50    1.00    --   40.91  81.00-173.99   54
;
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5034
_reflns_number_total             5873
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.898
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5873
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0954
_refine_ls_restrained_S_all      1.041
_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)+(0.1854P)²+5.2357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2776
_refine_ls_wR_factor_ref         0.2856
_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
 O3-C33
 1.38 with sigma of 0.02
 C33-O3
 1.42 with sigma of 0.02
 C28-C34 = C33-C14
 2.8 with sigma of 0.02
 C29-O4
 1.38 with sigma of 0.02
 O4-C34
 1.42 with sigma of 0.02
 O4-C29
 1.38 with sigma of 0.02
 C11-C12 \\sim C11-C12A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-I02 \\sim C13A-I02
 with sigma of 0.02
 C13-O3 \\sim C13A-O3
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16
 with sigma of 0.02
 C11-C13 \\sim C11-C13A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C12-I02 \\sim C12A-I02
 with sigma of 0.04
 C12-O3 \\sim C12A-O3
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16
 with sigma of 0.04
 C14-I02 \\sim C14A-I02
 with sigma of 0.04
 C14-O3 \\sim C14A-O3
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uiso(C33) = Uiso(O3)
Uiso(C34) = Uiso(O4)
4. Rigid body (RIGU) restrains
 C13, O3, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C12A, C13A, C11, C16, C15A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O5(0.8) H5A(0.8) C12(0.6) H12(0.6) C13(0.6) C14(0.4) H14(0.4)
 C15(0.4) H15(0.4) C35(0.8) H35A(0.8) H35B(0.8) H35C(0.8) I02(0.6) O4(0.6)
 C34(0.6) H34A(0.6) H34B(0.6) H34C(0.6) I1(0.4) O3(0.4) C33(0.4) H33A(0.4)
 H33B(0.4) H33C(0.4) C12A(0.4) H12A(0.4) C13A(0.4) C14A(0.6) H14A(0.6)
 C15A(0.6) H15A(0.6)
6.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), C12A(H12A), C14A(H14A), C15A(H15A)
6.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C)
6.c Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_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
Fe1 Fe 0.47745(8) 0.71896(7) 0.36514(7) 0.0324(3) Uani 1 1 d . . . . .
F1 F 0.2006(6) 0.2148(5) 0.0832(5) 0.0791(16) Uani 1 1 d . . . . .
F2 F 0.2008(5) 0.3535(5) 0.2383(4) 0.0722(14) Uani 1 1 d . . . . .
F3 F 0.0176(5) 0.2413(4) 0.1471(4) 0.0629(12) Uani 1 1 d . . . . .
F4 F 0.1125(4) 0.3711(3) 0.0739(3) 0.0495(9) Uani 1 1 d . . . . .
O1 O 0.3765(4) 0.7620(3) 0.4721(4) 0.0400(10) Uani 1 1 d . . . . .
O2 O 0.6234(4) 0.7252(4) 0.4674(4) 0.0409(10) Uani 1 1 d . . . . .
O5 O 1.2483(8) 1.0066(7) 0.7614(9) 0.079(2) Uani 0.8 1 d . . P A 1
H5A H 1.175858 1.021402 0.739948 0.119 Uiso 0.8 1 calc R U P A 1
N1 N 0.5695(5) 0.6655(4) 0.2435(5) 0.0395(11) Uani 1 1 d . . . . .
N2 N 0.4431(5) 0.5569(4) 0.3556(4) 0.0377(11) Uani 1 1 d . . . . .
N3 N 0.3312(5) 0.7184(4) 0.2522(4) 0.0366(11) Uani 1 1 d . . . . .
N4 N 0.5125(5) 0.8769(4) 0.3662(4) 0.0370(11) Uani 1 1 d . . . . .
C1 C 0.6302(6) 0.7249(6) 0.1888(6) 0.0456(15) Uani 1 1 d . . . . .
H1 H 0.633625 0.804747 0.208380 0.055 Uiso 1 1 calc R U . . .
C2 C 0.6898(7) 0.6760(7) 0.1032(6) 0.0529(17) Uani 1 1 d . . . . .
H2 H 0.731626 0.722627 0.065639 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6885(8) 0.5626(7) 0.0733(7) 0.0560(18) Uani 1 1 d . . . . .
H3 H 0.730566 0.529798 0.015835 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6234(7) 0.4922(6) 0.1287(6) 0.0490(16) Uani 1 1 d . . . . .
C5 C 0.6143(8) 0.3755(6) 0.1063(7) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.654395 0.335781 0.050483 0.070 Uiso 1 1 calc R U . . .
C6 C 0.5481(8) 0.3172(6) 0.1638(8) 0.060(2) Uani 1 1 d . . . . .
H6 H 0.542796 0.237218 0.147034 0.072 Uiso 1 1 calc R U . . .
C7 C 0.4885(7) 0.3715(6) 0.2461(7) 0.0516(17) Uani 1 1 d . . . . .
H7 H 0.441204 0.328387 0.283463 0.062 Uiso 1 1 calc R U . . .
C8 C 0.4973(6) 0.4879(5) 0.2743(5) 0.0406(14) Uani 1 1 d . . . . .
C9 C 0.5644(6) 0.5495(5) 0.2145(6) 0.0402(14) Uani 1 1 d . . . . .
C10 C 0.3802(6) 0.5146(5) 0.4188(5) 0.0387(13) Uani 1 1 d . . . . .
H10 H 0.376751 0.435759 0.411917 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3164(6) 0.5753(5) 0.4971(5) 0.0384(13) Uani 1 1 d D . . . .
C12 C 0.2304(15) 0.5159(12) 0.5474(12) 0.049(5) Uiso 0.6 1 d D . P B 1
H12 H 0.220635 0.435623 0.528411 0.059 Uiso 0.6 1 calc R U P B 1
C13 C 0.1628(14) 0.5673(12) 0.6199(10) 0.042(4) Uiso 0.6 1 d D . P B 1
C14 C 0.185(2) 0.6759(18) 0.6602(19) 0.044(7) Uiso 0.4 1 d D . P B 2
H14 H 0.138685 0.709428 0.713892 0.053 Uiso 0.4 1 calc R U P B 2
C15 C 0.251(3) 0.7414(19) 0.604(2) 0.047(10) Uiso 0.4 1 d D . P B 2
H15 H 0.252392 0.821060 0.624952 0.056 Uiso 0.4 1 calc R U P B 2
C16 C 0.3140(6) 0.6949(5) 0.5187(5) 0.0387(13) Uani 1 1 d D . . . .
C17 C 0.2418(6) 0.6323(6) 0.1953(6) 0.0418(14) Uani 1 1 d . . . . .
H17 H 0.245500 0.559772 0.208050 0.050 Uiso 1 1 calc R U . . .
C18 C 0.1421(7) 0.6456(6) 0.1168(7) 0.0514(17) Uani 1 1 d . . . . .
H18 H 0.080025 0.582518 0.077461 0.062 Uiso 1 1 calc R U . . .
C19 C 0.1346(7) 0.7490(7) 0.0973(7) 0.0575(19) Uani 1 1 d . . . . .
H19 H 0.067074 0.758460 0.044891 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2278(7) 0.8419(6) 0.1556(7) 0.0495(16) Uani 1 1 d . . . . .
C21 C 0.2290(9) 0.9537(8) 0.1425(8) 0.067(2) Uani 1 1 d . . . . .
H21 H 0.163062 0.969364 0.092567 0.080 Uiso 1 1 calc R U . . .
C22 C 0.3233(8) 1.0380(7) 0.2009(8) 0.063(2) Uani 1 1 d . . . . .
H22 H 0.323954 1.111182 0.188679 0.076 Uiso 1 1 calc R U . . .
C23 C 0.4211(7) 1.0201(6) 0.2797(7) 0.0532(18) Uani 1 1 d . . . . .
H23 H 0.484468 1.080909 0.321871 0.064 Uiso 1 1 calc R U . . .
C24 C 0.4222(6) 0.9113(5) 0.2940(6) 0.0414(14) Uani 1 1 d . . . . .
C25 C 0.3258(6) 0.8227(5) 0.2324(6) 0.0394(13) Uani 1 1 d . . . . .
C26 C 0.6090(6) 0.9506(5) 0.4279(5) 0.0384(13) Uani 1 1 d . . . . .
H26 H 0.611919 1.027300 0.425325 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7086(6) 0.9231(5) 0.4978(6) 0.0397(14) Uani 1 1 d . . . . .
C28 C 0.8086(7) 1.0126(6) 0.5540(6) 0.0486(16) Uani 1 1 d D . . . .
H28 H 0.806454 1.086181 0.543344 0.058 Uiso 1 1 calc R U . . .
C29 C 0.9080(7) 0.9927(6) 0.6236(7) 0.0574(19) Uani 1 1 d D . . . .
C30 C 0.9106(8) 0.8881(7) 0.6439(8) 0.062(2) Uani 1 1 d . . . . .
H30 H 0.978343 0.876908 0.695039 0.074 Uiso 1 1 calc R U . . .
C31 C 0.8142(7) 0.7984(6) 0.5897(7) 0.0554(19) Uani 1 1 d . . . . .
H31 H 0.818320 0.726185 0.603128 0.067 Uiso 1 1 calc R U . . .
C32 C 0.7108(7) 0.8132(5) 0.5154(6) 0.0426(14) Uani 1 1 d . . . . .
C35 C 1.2515(17) 0.9843(12) 0.8575(16) 0.097(5) Uani 0.8 1 d . . P A 1
H35A H 1.288954 0.915042 0.856855 0.145 Uiso 0.8 1 calc R U P A 1
H35B H 1.164792 0.973898 0.872668 0.145 Uiso 0.8 1 calc R U P A 1
H35C H 1.303323 1.047488 0.914509 0.145 Uiso 0.8 1 calc R U P A 1
B1 B 0.1323(8) 0.2939(7) 0.1365(7) 0.0477(18) Uani 1 1 d . . . . .
I02 I 0.04834(11) 0.46731(9) 0.69267(10) 0.0757(4) Uani 0.6 1 d . . P B 1
O4 O 1.0061(8) 1.0719(8) 0.6813(7) 0.0502(16) Uiso 0.6 1 d D . P C 1
C34 C 1.0192(11) 1.1803(10) 0.6545(10) 0.0502(16) Uiso 0.6 1 d D . P C 1
H34A H 1.031851 1.168867 0.578512 0.075 Uiso 0.6 1 calc R U P C 1
H34B H 1.092768 1.230496 0.703384 0.075 Uiso 0.6 1 calc R U P C 1
H34C H 0.941982 1.214599 0.663447 0.075 Uiso 0.6 1 calc R U P C 1
I1 I 1.05592(19) 1.1242(2) 0.7025(2) 0.1018(7) Uani 0.4 1 d . . P C 2
O3 O 0.1369(16) 0.4834(13) 0.6815(12) 0.065(3) Uiso 0.4 1 d D . P B 2
C33 C 0.067(2) 0.5282(18) 0.7662(17) 0.065(3) Uiso 0.4 1 d D . P B 2
H33A H -0.006755 0.557474 0.734504 0.097 Uiso 0.4 1 calc R U P B 2
H33B H 0.122514 0.589641 0.822563 0.097 Uiso 0.4 1 calc R U P B 2
H33C H 0.038121 0.468083 0.799046 0.097 Uiso 0.4 1 calc R U P B 2
C12A C 0.2583(17) 0.5076(12) 0.5577(12) 0.024(4) Uiso 0.4 1 d D . P B 2
H12A H 0.267441 0.429859 0.544617 0.029 Uiso 0.4 1 calc R U P B 2
C13A C 0.191(2) 0.5527(17) 0.6332(14) 0.039(5) Uiso 0.4 1 d D . P B 2
C14A C 0.1610(14) 0.6768(12) 0.6398(13) 0.042(4) Uiso 0.6 1 d D . P B 1
H14A H 0.109023 0.711411 0.688173 0.051 Uiso 0.6 1 calc R U P B 1
C15A C 0.2351(17) 0.7424(12) 0.5903(14) 0.043(6) Uiso 0.6 1 d D . P B 1
H15A H 0.232253 0.821363 0.605284 0.052 Uiso 0.6 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.881(5) . ?
Fe1 O2 1.871(4) . ?
Fe1 N1 1.983(6) . ?
Fe1 N2 1.960(5) . ?
Fe1 N3 1.970(5) . ?
Fe1 N4 1.936(5) . ?
F1 B1 1.391(10) . ?
F2 B1 1.386(10) . ?
F3 B1 1.369(10) . ?
F4 B1 1.397(9) . ?
O1 C16 1.313(8) . ?
O2 C32 1.313(8) . ?
O5 H5A 0.8400 . ?
O5 C35 1.320(19) . ?
N1 C1 1.314(9) . ?
N1 C9 1.379(8) . ?
N2 C8 1.416(9) . ?
N2 C10 1.291(9) . ?
N3 C17 1.333(8) . ?
N3 C25 1.373(8) . ?
N4 C24 1.411(8) . ?
N4 C26 1.316(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.355(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.431(11) . ?
C4 C5 1.386(11) . ?
C4 C9 1.427(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(9) . ?
C8 C9 1.414(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(9) . ?
C11 C12 1.434(13) . ?
C11 C16 1.435(9) . ?
C11 C12A 1.422(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.342(15) . ?
C13 I02 2.110(12) . ?
C13 C14A 1.31(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(16) . ?
C14 C13A 1.48(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.412(15) . ?
C16 C15A 1.405(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.408(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.363(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.410(11) . ?
C20 C21 1.425(11) . ?
C20 C25 1.411(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.356(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.420(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(9) . ?
C24 C25 1.410(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.415(9) . ?
C27 C28 1.422(9) . ?
C27 C32 1.426(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(11) . ?
C29 C30 1.376(12) . ?
C29 O4 1.345(10) . ?
C29 I1 2.085(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.410(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O4 C34 1.453(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O3 C33 1.443(13) . ?
O3 C13A 1.30(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.343(16) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.394(13) . ?
C15A H15A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 174.8(2) . . ?
O1 Fe1 N2 94.8(2) . . ?
O1 Fe1 N3 88.8(2) . . ?
O1 Fe1 N4 87.9(2) . . ?
O2 Fe1 O1 94.0(2) . . ?
O2 Fe1 N1 90.5(2) . . ?
O2 Fe1 N2 87.2(2) . . ?
O2 Fe1 N3 176.0(2) . . ?
O2 Fe1 N4 94.2(2) . . ?
N2 Fe1 N1 82.7(2) . . ?
N2 Fe1 N3 95.5(2) . . ?
N3 Fe1 N1 86.9(2) . . ?
N4 Fe1 N1 94.4(2) . . ?
N4 Fe1 N2 176.9(2) . . ?
N4 Fe1 N3 83.0(2) . . ?
C16 O1 Fe1 126.6(4) . . ?
C32 O2 Fe1 127.4(4) . . ?
C35 O5 H5A 109.5 . . ?
C1 N1 Fe1 128.9(5) . . ?
C1 N1 C9 118.3(6) . . ?
C9 N1 Fe1 112.8(4) . . ?
C8 N2 Fe1 114.0(4) . . ?
C10 N2 Fe1 124.3(4) . . ?
C10 N2 C8 121.7(5) . . ?
C17 N3 Fe1 128.8(5) . . ?
C17 N3 C25 118.5(6) . . ?
C25 N3 Fe1 112.7(4) . . ?
C24 N4 Fe1 114.2(4) . . ?
C26 N4 Fe1 125.9(4) . . ?
C26 N4 C24 120.0(5) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(7) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(7) . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 125.7(7) . . ?
C5 C4 C9 118.4(7) . . ?
C9 C4 C3 115.9(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(7) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(7) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(7) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 N2 128.0(7) . . ?
C7 C8 C9 118.5(6) . . ?
C9 C8 N2 113.5(5) . . ?
N1 C9 C4 122.6(6) . . ?
N1 C9 C8 117.0(6) . . ?
C8 C9 C4 120.4(6) . . ?
N2 C10 H10 117.2 . . ?
N2 C10 C11 125.7(6) . . ?
C11 C10 H10 117.2 . . ?
C10 C11 C12 120.2(8) . . ?
C10 C11 C16 124.1(6) . . ?
C10 C11 C12A 113.6(8) . . ?
C12 C11 C16 114.9(8) . . ?
C12A C11 C16 122.2(8) . . ?
C11 C12 H12 118.1 . . ?
C13 C12 C11 123.8(12) . . ?
C13 C12 H12 118.1 . . ?
C12 C13 I02 118.8(10) . . ?
C14A C13 C12 120.7(12) . . ?
C14A C13 I02 120.4(9) . . ?
C15 C14 H14 120.9 . . ?
C15 C14 C13A 118.1(17) . . ?
C13A C14 H14 120.9 . . ?
C14 C15 H15 118.4 . . ?
C14 C15 C16 123.2(18) . . ?
C16 C15 H15 118.4 . . ?
O1 C16 C11 124.1(6) . . ?
O1 C16 C15 119.8(10) . . ?
O1 C16 C15A 117.8(8) . . ?
C15 C16 C11 115.7(10) . . ?
C15A C16 C11 118.0(8) . . ?
N3 C17 H17 118.9 . . ?
N3 C17 C18 122.1(6) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(7) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(7) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 124.3(7) . . ?
C19 C20 C25 117.6(6) . . ?
C25 C20 C21 118.0(7) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(7) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 121.9(7) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.6(7) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 N4 126.8(6) . . ?
C23 C24 C25 119.9(6) . . ?
C25 C24 N4 113.3(5) . . ?
N3 C25 C20 122.2(6) . . ?
N3 C25 C24 116.8(6) . . ?
C24 C25 C20 121.0(6) . . ?
N4 C26 H26 117.9 . . ?
N4 C26 C27 124.3(6) . . ?
C27 C26 H26 117.9 . . ?
C26 C27 C28 116.5(6) . . ?
C26 C27 C32 123.5(6) . . ?
C28 C27 C32 119.9(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(6) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 121.1(6) . . ?
C28 C29 I1 119.3(6) . . ?
C30 C29 I1 119.6(5) . . ?
O4 C29 C28 124.4(8) . . ?
O4 C29 C30 114.5(7) . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(7) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.1(7) . . ?
C32 C31 H31 119.4 . . ?
O2 C32 C27 124.6(6) . . ?
O2 C32 C31 117.9(6) . . ?
C31 C32 C27 117.5(6) . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F1 B1 F4 108.0(7) . . ?
F2 B1 F1 110.8(7) . . ?
F2 B1 F4 107.8(6) . . ?
F3 B1 F1 110.1(7) . . ?
F3 B1 F2 110.2(7) . . ?
F3 B1 F4 109.8(6) . . ?
C29 O4 C34 117.8(8) . . ?
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 . . ?
C13A O3 C33 118.5(15) . . ?
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 . . ?
C11 C12A H12A 119.7 . . ?
C13A C12A C11 120.6(14) . . ?
C13A C12A H12A 119.7 . . ?
O3 C13A C14 123.9(14) . . ?
O3 C13A C12A 116.3(17) . . ?
C12A C13A C14 119.7(15) . . ?
C13 C14A H14A 119.9 . . ?
C13 C14A C15A 120.2(13) . . ?
C15A C14A H14A 119.9 . . ?
C16 C15A H15A 119.1 . . ?
C14A C15A C16 121.8(12) . . ?
C14A C15A H15A 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C16 C11 2.2(9) . . . . ?
Fe1 O1 C16 C15 174.8(16) . . . . ?
Fe1 O1 C16 C15A -174.7(10) . . . . ?
Fe1 O2 C32 C27 0.6(10) . . . . ?
Fe1 O2 C32 C31 -179.5(5) . . . . ?
Fe1 N1 C1 C2 -179.0(5) . . . . ?
Fe1 N1 C9 C4 179.7(5) . . . . ?
Fe1 N1 C9 C8 -0.4(7) . . . . ?
Fe1 N2 C8 C7 -178.7(6) . . . . ?
Fe1 N2 C8 C9 -0.8(7) . . . . ?
Fe1 N2 C10 C11 6.3(9) . . . . ?
Fe1 N3 C17 C18 179.8(5) . . . . ?
Fe1 N3 C25 C20 -179.2(6) . . . . ?
Fe1 N3 C25 C24 -0.2(8) . . . . ?
Fe1 N4 C24 C23 178.1(6) . . . . ?
Fe1 N4 C24 C25 -1.9(7) . . . . ?
Fe1 N4 C26 C27 5.1(10) . . . . ?
O1 Fe1 O2 C32 -88.5(6) . . . . ?
O1 C16 C15A C14A 177.2(14) . . . . ?
O2 Fe1 O1 C16 -85.5(5) . . . . ?
N1 Fe1 O2 C32 94.1(6) . . . . ?
N1 C1 C2 C3 -0.7(12) . . . . ?
N2 Fe1 O1 C16 2.0(5) . . . . ?
N2 Fe1 O2 C32 176.8(6) . . . . ?
N2 C8 C9 N1 0.8(9) . . . . ?
N2 C8 C9 C4 -179.3(6) . . . . ?
N2 C10 C11 C12 168.1(10) . . . . ?
N2 C10 C11 C16 -0.9(11) . . . . ?
N2 C10 C11 C12A -178.1(10) . . . . ?
N3 Fe1 O1 C16 97.4(5) . . . . ?
N3 C17 C18 C19 -0.2(12) . . . . ?
N4 Fe1 O1 C16 -179.5(5) . . . . ?
N4 Fe1 O2 C32 -0.3(6) . . . . ?
N4 C24 C25 N3 1.4(9) . . . . ?
N4 C24 C25 C20 -179.7(6) . . . . ?
N4 C26 C27 C28 176.7(6) . . . . ?
N4 C26 C27 C32 -4.8(11) . . . . ?
C1 N1 C9 C4 0.7(10) . . . . ?
C1 N1 C9 C8 -179.4(6) . . . . ?
C1 C2 C3 C4 1.1(12) . . . . ?
C2 C3 C4 C5 179.8(8) . . . . ?
C2 C3 C4 C9 -0.7(11) . . . . ?
C3 C4 C5 C6 -179.2(8) . . . . ?
C3 C4 C9 N1 -0.3(10) . . . . ?
C3 C4 C9 C8 179.8(7) . . . . ?
C4 C5 C6 C7 -0.2(14) . . . . ?
C5 C4 C9 N1 179.3(7) . . . . ?
C5 C4 C9 C8 -0.6(11) . . . . ?
C5 C6 C7 C8 -1.7(13) . . . . ?
C6 C7 C8 N2 -179.9(7) . . . . ?
C6 C7 C8 C9 2.3(11) . . . . ?
C7 C8 C9 N1 178.9(6) . . . . ?
C7 C8 C9 C4 -1.2(10) . . . . ?
C8 N2 C10 C11 -175.8(6) . . . . ?
C9 N1 C1 C2 -0.2(10) . . . . ?
C9 C4 C5 C6 1.3(13) . . . . ?
C10 N2 C8 C7 3.2(11) . . . . ?
C10 N2 C8 C9 -178.9(6) . . . . ?
C10 C11 C12 C13 -177.7(13) . . . . ?
C10 C11 C16 O1 -3.8(10) . . . . ?
C10 C11 C16 C15 -176.7(16) . . . . ?
C10 C11 C16 C15A 173.1(11) . . . . ?
C10 C11 C12A C13A -178.0(15) . . . . ?
C11 C12 C13 I02 -176.6(11) . . . . ?
C11 C12 C13 C14A 8(3) . . . . ?
C11 C16 C15A C14A 0(2) . . . . ?
C11 C12A C13A C14 -5(3) . . . . ?
C11 C12A C13A O3 177.4(16) . . . . ?
C12 C11 C16 O1 -173.4(9) . . . . ?
C12 C11 C16 C15A 3.5(15) . . . . ?
C12 C13 C14A C15A -4(3) . . . . ?
C13 C14A C15A C16 0(3) . . . . ?
C14 C15 C16 O1 -178(2) . . . . ?
C14 C15 C16 C11 -5(3) . . . . ?
C15 C14 C13A O3 178(2) . . . . ?
C15 C14 C13A C12A 1(4) . . . . ?
C16 C11 C12 C13 -8(2) . . . . ?
C16 C11 C12A C13A 5(2) . . . . ?
C17 N3 C25 C20 1.2(10) . . . . ?
C17 N3 C25 C24 -179.8(6) . . . . ?
C17 C18 C19 C20 0.5(13) . . . . ?
C18 C19 C20 C21 -179.5(9) . . . . ?
C18 C19 C20 C25 0.0(12) . . . . ?
C19 C20 C21 C22 -179.1(9) . . . . ?
C19 C20 C25 N3 -0.9(11) . . . . ?
C19 C20 C25 C24 -179.8(7) . . . . ?
C20 C21 C22 C23 -2.5(16) . . . . ?
C21 C20 C25 N3 178.6(7) . . . . ?
C21 C20 C25 C24 -0.3(12) . . . . ?
C21 C22 C23 C24 2.5(15) . . . . ?
C22 C23 C24 N4 178.6(8) . . . . ?
C22 C23 C24 C25 -1.4(12) . . . . ?
C23 C24 C25 N3 -178.6(7) . . . . ?
C23 C24 C25 C20 0.3(11) . . . . ?
C24 N4 C26 C27 -175.9(6) . . . . ?
C25 N3 C17 C18 -0.7(10) . . . . ?
C25 C20 C21 C22 1.4(14) . . . . ?
C26 N4 C24 C23 -0.9(11) . . . . ?
C26 N4 C24 C25 179.1(6) . . . . ?
C26 C27 C28 C29 179.6(7) . . . . ?
C26 C27 C32 O2 1.7(11) . . . . ?
C26 C27 C32 C31 -178.2(7) . . . . ?
C27 C28 C29 C30 -2.7(13) . . . . ?
C27 C28 C29 O4 -179.2(8) . . . . ?
C27 C28 C29 I1 178.6(6) . . . . ?
C28 C27 C32 O2 -179.9(7) . . . . ?
C28 C27 C32 C31 0.3(11) . . . . ?
C28 C29 C30 C31 3.0(15) . . . . ?
C28 C29 O4 C34 -11.0(15) . . . . ?
C29 C30 C31 C32 -1.6(15) . . . . ?
C30 C29 O4 C34 172.3(9) . . . . ?
C30 C31 C32 O2 -179.9(8) . . . . ?
C30 C31 C32 C27 0.0(12) . . . . ?
C32 C27 C28 C29 1.1(11) . . . . ?
I02 C13 C14A C15A -179.0(14) . . . . ?
O4 C29 C30 C31 179.8(9) . . . . ?
I1 C29 C30 C31 -178.3(7) . . . . ?
C33 O3 C13A C14 0(3) . . . . ?
C33 O3 C13A C12A 177.7(19) . . . . ?
C12A C11 C16 O1 173.2(10) . . . . ?
C12A C11 C16 C15 0.2(19) . . . . ?
C13A C14 C15 C16 4(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
- Detector area scaling
;
####################################################################### 
# 
# 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_rdt135c-150k
_database_code_depnum_ccdc_archive 'CCDC 2281922'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32.93 H22.79 Fe I1.07 N4 O2.93, C F3 O3 S, C H4 O'
_chemical_formula_sum            'C34.93 H26.79 F3 Fe I1.07 N4 O6.93 S'
_chemical_formula_weight         894.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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                   12.2770(4)
_cell_length_b                   12.4031(5)
_cell_length_c                   12.7647(6)
_cell_angle_alpha                68.856(4)
_cell_angle_beta                 86.751(3)
_cell_angle_gamma                68.419(4)
_cell_volume                     1679.29(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14148
_cell_measurement_temperature    149.9(2)
_cell_measurement_theta_max      68.1910
_cell_measurement_theta_min      3.7060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.549
_exptl_absorpt_correction_T_max  0.508
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             891
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 -1 0.0562
0 1 0 0.1543
5 1 1 0.0891
-5 -3 -1 0.1453
-1 -5 0 0.2470
-5 -2 -1 0.1093
-1 0 5 0.0463
5 0 2 0.0721
5 0 -1 0.0721
-3 0 5 0.0555
-1 -1 -5 0.0252
1 0 -5 0.0222
-2 0 -5 0.0299
0 1 -5 0.0341

_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.620
_diffrn_reflns_theta_min         3.727
_diffrn_ambient_temperature      149.9(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_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    -84.00   0.00   0.50    0.25    --  -40.91 117.00-129.00  168
  2  ω   -111.00 -26.00   0.50    0.25    --  -40.91 161.00  22.00  170
  3  ω   -105.00 -54.00   0.50    0.25    --  -40.91-161.00  -7.00  102
  4  ω     54.00 105.00   0.50    0.25    --   40.91 161.00  22.00  102
  5  ω      0.00  84.00   0.50    0.25    --   40.91-117.00 143.00  168
  6  ω     27.00 111.00   0.50    0.25    --   40.91-161.00  -7.00  168
  7  ω     32.00 109.00   0.50    1.00    --   96.59-117.00 143.00  154
  8  ω     32.00 136.00   0.50    1.00    --   96.59-161.00  -7.00  208
  9  ω     53.00 157.00   0.50    1.00    --   96.59 161.00  22.00  208
 10  ω     81.00 157.00   0.50    1.00    --   96.59 117.00-129.00  152
 11  ω   -105.00 -29.00   0.50    0.25    --  -40.91 -37.00-120.00  152
 12  ω   -104.00 -21.00   0.50    0.25    --  -40.91 -63.00  30.00  166
 13  ω    -53.00  23.00   0.50    0.25    --  -40.91  37.00 -90.00  152
 14  ω    -53.00  23.00   0.50    0.25    --  -40.91  37.00-150.00  152
 15  ω   -109.00 -32.00   0.50    0.25    --  -40.91 -25.00  90.00  154
 16  ω    -66.00  24.00   0.50    0.25    --  -40.91  77.00 -60.00  180
 17  ω    -23.00  53.00   0.50    0.25    --   40.91 -37.00 120.00  152
 18  ω    -22.00  57.00   0.50    0.25    --   40.91 -50.00 -30.00  158
 19  ω     25.00 104.00   0.50    0.25    --   40.91  50.00   0.00  158
 20  ω    -24.00  67.00   0.50    0.25    --   40.91 -77.00 -90.00  182
 21  ω    -22.00  57.00   0.50    0.25    --   40.91 -50.00  60.00  158
 22  ω     32.00 109.00   0.50    0.25    --   40.91  25.00 -90.00  154
 23  ω     33.00 126.00   0.50    1.00    --   96.59-144.00-120.00  186
 24  ω     81.00 157.00   0.50    1.00    --   96.59  50.00 -90.00  152
 25  ω     29.00 105.00   0.50    1.00    --   96.59 -25.00  90.00  152
 26  ω     34.00 113.00   0.50    1.00    --   96.59 -50.00-180.00  158
 27  ω     32.00 122.00   0.50    1.00    --   96.59 -77.00 120.00  180
 28  ω     67.00 157.00   0.50    1.00    --   96.59 144.00-180.00  180
 29  ω     83.00 157.00   0.50    1.00    --   96.59  77.00 -90.00  148
 30  ω     32.00 109.00   0.50    1.00    --   96.59-117.00 -30.00  154
 31  ω     33.00 126.00   0.50    1.00    --   96.59-144.00 150.00  186
 32  ω     81.00 157.00   0.50    1.00    --   96.59 117.00 -30.00  152
 33  ω     32.00 109.00   0.50    1.00    --   96.59-117.00-180.00  154
 34  ω     33.00 115.00   0.50    1.00    --   96.59 -59.00 -60.00  164
 35  ω     31.00 124.00   0.50    1.00    --   96.59 -86.00 -60.00  186
 36  ω     88.00 157.00   0.50    1.00    --   96.59  25.00-180.00  138
 37  ω     32.00 109.00   0.50    1.00    --   96.59-117.00  30.00  154
 38  ω     84.00 157.00   0.50    1.00    --   96.59  96.00  90.00  146
 39  ω     32.00 122.00   0.50    1.00    --   96.59 -77.00 150.00  180
 40  ω     81.00 157.00   0.50    1.00    --   96.59 117.00-150.00  152
 41  ω     83.00 157.00   0.50    1.00    --   96.59  77.00  30.00  148
 42  ω     87.00 157.00   0.50    1.00    --   96.59  33.00   0.00  140
 43  ω     84.00 157.00   0.50    1.00    --   96.59  96.00   0.00  146
 44  ω     88.00 157.00   0.50    1.00    --   96.59  25.00 -30.00  138
 45  ω     34.00 110.00   0.50    1.00    --   96.59 -42.00 -90.00  152
 46  ω   -104.00 -21.00   0.50    0.25    --  -40.91 -63.00  90.00  166
 47  ω   -104.00 -21.00   0.50    0.25    --  -40.91 -63.00 -30.00  166
 48  ω   -104.00 -21.00   0.50    0.25    --  -40.91 -63.00-120.00  166
 49  ω   -104.00 -21.00   0.50    0.25    --  -40.91 -63.00 150.00  166
 50  ω   -104.00 -21.00   0.50    0.25    --  -40.91 -63.00 120.00  166
 51  ω   -104.00 -21.00   0.50    0.25    --  -40.91 -63.00-180.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5589
_reflns_number_total             6140
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00111(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6140
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0650
_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)+(0.0451P)²+8.0341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1602
_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
 O4-C34
 1.42 with sigma of 0.02
 O4-C30
 1.38 with sigma of 0.02
 C15-O3
 1.38 with sigma of 0.02
 O3-C17
 1.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(O3) = Uiso(C17)
Uiso(O4) = Uiso(C34)
4. Others
 Fixed Sof: I1(0.48) I2(0.59) O3(0.52) C17(0.52) H17A(0.52) H17B(0.52)
 H17C(0.52) O4(0.41) C34(0.41) H34A(0.41) H34B(0.41) H34C(0.41)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14),
 C16(H16), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C27(H27),
  C29(H29), C31(H31), C32(H32)
5.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C36(H36A,H36B,H36C), C34(H34A,H34B,H34C)
5.c Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_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
Fe1 Fe 0.62086(7) 0.71676(8) 0.46000(7) 0.0307(2) Uani 1 1 d . . . . .
O1 O 0.5551(3) 0.6584(4) 0.5954(3) 0.0353(8) Uani 1 1 d . . . . .
O2 O 0.4762(3) 0.8339(3) 0.3816(3) 0.0364(9) Uani 1 1 d . . . . .
N1 N 0.6971(4) 0.7791(4) 0.3225(4) 0.0352(10) Uani 1 1 d . . . . .
N2 N 0.6425(4) 0.8490(4) 0.4940(4) 0.0336(10) Uani 1 1 d . . . . .
N3 N 0.7768(4) 0.5914(4) 0.5326(4) 0.0347(10) Uani 1 1 d . . . . .
N4 N 0.6094(4) 0.5811(4) 0.4253(4) 0.0332(10) Uani 1 1 d . . . . .
C1 C 0.7215(5) 0.7381(6) 0.2377(5) 0.0386(13) Uani 1 1 d . . . . .
H1 H 0.702168 0.669616 0.240601 0.046 Uiso 1 1 calc R U . . .
C2 C 0.7744(6) 0.7923(6) 0.1446(5) 0.0451(14) Uani 1 1 d . . . . .
H2 H 0.788652 0.762008 0.084627 0.054 Uiso 1 1 calc R U . . .
C3 C 0.8058(5) 0.8887(6) 0.1394(5) 0.0446(14) Uani 1 1 d . . . . .
H3 H 0.842275 0.925476 0.076265 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7834(5) 0.9334(6) 0.2295(5) 0.0405(13) Uani 1 1 d . . . . .
C5 C 0.8146(6) 1.0310(6) 0.2347(6) 0.0477(15) Uani 1 1 d . . . . .
H5 H 0.853533 1.070811 0.175847 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7881(6) 1.0667(6) 0.3249(6) 0.0480(15) Uani 1 1 d . . . . .
H6 H 0.809005 1.132300 0.327466 0.058 Uiso 1 1 calc R U . . .
C7 C 0.7317(5) 1.0115(6) 0.4134(6) 0.0436(14) Uani 1 1 d . . . . .
H7 H 0.714933 1.039022 0.475068 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6999(5) 0.9161(5) 0.4114(5) 0.0358(12) Uani 1 1 d . . . . .
C9 C 0.7273(5) 0.8763(5) 0.3196(5) 0.0350(12) Uani 1 1 d . . . . .
C10 C 0.6090(5) 0.8772(5) 0.5824(5) 0.0368(12) Uani 1 1 d . . . . .
H10 H 0.619460 0.947619 0.587023 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5576(5) 0.8097(5) 0.6732(5) 0.0354(12) Uani 1 1 d . . . . .
C12 C 0.5336(5) 0.7059(5) 0.6760(5) 0.0342(12) Uani 1 1 d . . . . .
C13 C 0.4837(6) 0.6479(6) 0.7708(6) 0.0445(14) Uani 1 1 d . . . . .
H13 H 0.465705 0.578780 0.773513 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4599(6) 0.6879(7) 0.8599(6) 0.0489(15) Uani 1 1 d . . . . .
H14 H 0.426403 0.646681 0.923181 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4860(6) 0.7912(6) 0.8565(5) 0.0477(15) Uani 1 1 d D . . . .
C16 C 0.5322(5) 0.8504(6) 0.7649(5) 0.0415(14) Uani 1 1 d . . . . .
H16 H 0.547888 0.920815 0.762420 0.050 Uiso 1 1 calc R U . . .
C18 C 0.8583(5) 0.6022(6) 0.5880(5) 0.0365(12) Uani 1 1 d . . . . .
H18 H 0.845193 0.681412 0.590954 0.044 Uiso 1 1 calc R U . . .
C19 C 0.9622(5) 0.5032(6) 0.6422(5) 0.0428(14) Uani 1 1 d . . . . .
H19 H 1.018534 0.515239 0.680192 0.051 Uiso 1 1 calc R U . . .
C20 C 0.9814(5) 0.3887(6) 0.6394(5) 0.0422(13) Uani 1 1 d . . . . .
H20 H 1.051604 0.320327 0.676135 0.051 Uiso 1 1 calc R U . . .
C21 C 0.8976(5) 0.3707(6) 0.5822(5) 0.0396(13) Uani 1 1 d . . . . .
C22 C 0.9099(6) 0.2552(6) 0.5742(5) 0.0443(14) Uani 1 1 d . . . . .
H22 H 0.978293 0.183055 0.608223 0.053 Uiso 1 1 calc R U . . .
C23 C 0.8249(6) 0.2491(6) 0.5188(6) 0.0453(14) Uani 1 1 d . . . . .
H23 H 0.833746 0.171552 0.514244 0.054 Uiso 1 1 calc R U . . .
C24 C 0.7228(5) 0.3534(6) 0.4670(5) 0.0413(13) Uani 1 1 d . . . . .
H24 H 0.664055 0.345468 0.428250 0.050 Uiso 1 1 calc R U . . .
C25 C 0.7071(5) 0.4658(5) 0.4718(5) 0.0350(12) Uani 1 1 d . . . . .
C26 C 0.7948(5) 0.4762(5) 0.5298(5) 0.0340(12) Uani 1 1 d . . . . .
C27 C 0.5222(5) 0.5871(6) 0.3669(5) 0.0365(12) Uani 1 1 d . . . . .
H27 H 0.524031 0.512392 0.360823 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4233(5) 0.7001(5) 0.3111(5) 0.0372(12) Uani 1 1 d . . . . .
C29 C 0.3423(5) 0.6898(6) 0.2442(6) 0.0448(14) Uani 1 1 d . . . . .
H29 H 0.355192 0.611934 0.238286 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2454(5) 0.7921(6) 0.1882(6) 0.0469(15) Uani 1 1 d D . . . .
C31 C 0.2251(5) 0.9062(6) 0.1977(6) 0.0447(14) Uani 1 1 d . . . . .
H31 H 0.156779 0.976462 0.159641 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3041(5) 0.9177(6) 0.2623(5) 0.0411(13) Uani 1 1 d . . . . .
H32 H 0.289124 0.995950 0.268357 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4068(5) 0.8144(5) 0.3195(5) 0.0342(12) Uani 1 1 d . . . . .
I1 I 0.46679(8) 0.84829(10) 0.99454(7) 0.0458(2) Uani 0.48 1 d . . P A 1
I2 I 0.13547(6) 0.77037(8) 0.08279(6) 0.0469(2) Uani 0.59 1 d . . P B 2
O3 O 0.4462(10) 0.8193(10) 0.9520(9) 0.066(2) Uiso 0.52 1 d D . P A 2
C17 C 0.4852(16) 0.9025(16) 0.9713(15) 0.066(2) Uiso 0.52 1 d D . P A 2
H17A H 0.438385 0.987547 0.921257 0.099 Uiso 0.52 1 calc R U P A 2
H17B H 0.568132 0.883072 0.956478 0.099 Uiso 0.52 1 calc R U P A 2
H17C H 0.476832 0.895913 1.050002 0.099 Uiso 0.52 1 calc R U P A 2
S1 S 0.95901(13) 0.77390(16) 0.74619(14) 0.0452(4) Uani 1 1 d . . . . .
F1 F 0.7956(3) 0.7729(4) 0.8860(3) 0.0598(10) Uani 1 1 d . . . . .
F2 F 0.8635(5) 0.6095(4) 0.8436(4) 0.0713(12) Uani 1 1 d . . . . .
F3 F 0.9654(4) 0.6342(4) 0.9585(4) 0.0732(13) Uani 1 1 d . . . . .
O5 O 0.9922(5) 0.8503(5) 0.7894(5) 0.0694(15) Uani 1 1 d . . . . .
O6 O 0.8647(4) 0.8375(5) 0.6581(4) 0.0534(11) Uani 1 1 d . . . . .
O7 O 1.0545(4) 0.6747(5) 0.7276(5) 0.0640(14) Uani 1 1 d . . . . .
C35 C 0.8937(6) 0.6924(6) 0.8634(6) 0.0477(15) Uani 1 1 d . . . . .
O8 O 0.7142(4) 0.4916(5) 0.2016(4) 0.0538(11) Uani 1 1 d . . . . .
H8 H 0.763021 0.419605 0.236724 0.081 Uiso 1 1 calc R U . . .
C36 C 0.7169(10) 0.5175(10) 0.0863(8) 0.087(3) Uani 1 1 d . . . . .
H36A H 0.639587 0.576611 0.047926 0.131 Uiso 1 1 calc R U . . .
H36B H 0.736809 0.440263 0.071958 0.131 Uiso 1 1 calc R U . . .
H36C H 0.776262 0.553878 0.057753 0.131 Uiso 1 1 calc R U . . .
O4 O 0.1512(11) 0.8009(13) 0.1253(12) 0.067(3) Uiso 0.41 1 d D . P B 1
C34 C 0.173(2) 0.696(2) 0.0914(19) 0.067(3) Uiso 0.41 1 d D . P B 1
H34A H 0.109434 0.715855 0.036820 0.100 Uiso 0.41 1 calc R U P B 1
H34B H 0.177740 0.623035 0.157589 0.100 Uiso 0.41 1 calc R U P B 1
H34C H 0.247976 0.679321 0.056568 0.100 Uiso 0.41 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.880(4) . ?
Fe1 O2 1.876(4) . ?
Fe1 N1 1.980(5) . ?
Fe1 N2 1.948(4) . ?
Fe1 N3 1.979(5) . ?
Fe1 N4 1.941(4) . ?
O1 C12 1.328(7) . ?
O2 C33 1.335(6) . ?
N1 C1 1.330(7) . ?
N1 C9 1.374(7) . ?
N2 C8 1.419(7) . ?
N2 C10 1.301(7) . ?
N3 C18 1.329(7) . ?
N3 C26 1.377(7) . ?
N4 C25 1.429(7) . ?
N4 C27 1.303(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.420(9) . ?
C4 C5 1.421(9) . ?
C4 C9 1.407(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.359(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(8) . ?
C8 C9 1.407(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.433(8) . ?
C11 C12 1.411(8) . ?
C11 C16 1.411(8) . ?
C12 C13 1.403(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.415(10) . ?
C15 C16 1.358(9) . ?
C15 I1 2.096(6) . ?
C15 O3 1.400(11) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.396(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.365(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.419(8) . ?
C21 C22 1.424(8) . ?
C21 C26 1.415(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.333(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.359(8) . ?
C25 C26 1.408(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.439(8) . ?
C28 C29 1.415(8) . ?
C28 C33 1.399(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.367(9) . ?
C30 C31 1.392(9) . ?
C30 I2 2.108(6) . ?
C30 O4 1.395(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.417(8) . ?
O3 C17 1.385(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
S1 O5 1.434(5) . ?
S1 O6 1.436(5) . ?
S1 O7 1.436(5) . ?
S1 C35 1.808(7) . ?
F1 C35 1.347(8) . ?
F2 C35 1.319(8) . ?
F3 C35 1.338(8) . ?
O8 H8 0.8400 . ?
O8 C36 1.390(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O4 C34 1.440(16) . ?
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 176.61(17) . . ?
O1 Fe1 N2 94.59(18) . . ?
O1 Fe1 N3 88.96(18) . . ?
O1 Fe1 N4 87.27(18) . . ?
O2 Fe1 O1 94.34(18) . . ?
O2 Fe1 N1 87.89(18) . . ?
O2 Fe1 N2 88.03(17) . . ?
O2 Fe1 N3 175.97(18) . . ?
O2 Fe1 N4 94.75(18) . . ?
N2 Fe1 N1 82.93(19) . . ?
N2 Fe1 N3 94.02(19) . . ?
N3 Fe1 N1 88.92(19) . . ?
N4 Fe1 N1 95.10(19) . . ?
N4 Fe1 N2 176.54(19) . . ?
N4 Fe1 N3 83.09(19) . . ?
C12 O1 Fe1 126.6(3) . . ?
C33 O2 Fe1 125.6(3) . . ?
C1 N1 Fe1 128.2(4) . . ?
C1 N1 C9 119.0(5) . . ?
C9 N1 Fe1 112.8(4) . . ?
C8 N2 Fe1 113.6(4) . . ?
C10 N2 Fe1 125.5(4) . . ?
C10 N2 C8 120.9(5) . . ?
C18 N3 Fe1 129.2(4) . . ?
C18 N3 C26 118.4(5) . . ?
C26 N3 Fe1 112.2(4) . . ?
C25 N4 Fe1 114.2(3) . . ?
C27 N4 Fe1 126.0(4) . . ?
C27 N4 C25 119.8(5) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(6) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(6) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(6) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 124.3(6) . . ?
C9 C4 C3 117.5(5) . . ?
C9 C4 C5 118.2(6) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(6) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 118.6 . . ?
C5 C6 C7 122.8(6) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.7(6) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 N2 127.4(6) . . ?
C7 C8 C9 118.8(6) . . ?
C9 C8 N2 113.8(5) . . ?
N1 C9 C4 121.8(5) . . ?
N1 C9 C8 116.8(5) . . ?
C4 C9 C8 121.3(5) . . ?
N2 C10 H10 117.7 . . ?
N2 C10 C11 124.6(5) . . ?
C11 C10 H10 117.7 . . ?
C12 C11 C10 123.8(5) . . ?
C16 C11 C10 116.5(5) . . ?
C16 C11 C12 119.6(6) . . ?
O1 C12 C11 124.8(5) . . ?
O1 C12 C13 117.4(5) . . ?
C13 C12 C11 117.8(5) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(6) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(6) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 I1 121.8(5) . . ?
C16 C15 C14 119.7(6) . . ?
C16 C15 I1 118.3(5) . . ?
C16 C15 O3 131.4(7) . . ?
O3 C15 C14 108.6(7) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 C11 121.3(6) . . ?
C15 C16 H16 119.3 . . ?
N3 C18 H18 118.3 . . ?
N3 C18 C19 123.4(5) . . ?
C19 C18 H18 118.3 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.7(5) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(5) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 124.8(6) . . ?
C26 C21 C20 116.8(5) . . ?
C26 C21 C22 118.4(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.1(6) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 N4 128.4(5) . . ?
C24 C25 C26 119.1(5) . . ?
C26 C25 N4 112.5(5) . . ?
N3 C26 C21 122.0(5) . . ?
N3 C26 C25 117.8(5) . . ?
C25 C26 C21 120.2(5) . . ?
N4 C27 H27 118.0 . . ?
N4 C27 C28 124.0(5) . . ?
C28 C27 H27 118.0 . . ?
C29 C28 C27 115.7(5) . . ?
C33 C28 C27 123.4(5) . . ?
C33 C28 C29 120.9(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 120.4(5) . . ?
C29 C30 I2 117.1(5) . . ?
C29 C30 O4 129.2(8) . . ?
C31 C30 I2 122.5(5) . . ?
C31 C30 O4 110.1(8) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(6) . . ?
C33 C32 H32 119.6 . . ?
O2 C33 C28 125.8(5) . . ?
O2 C33 C32 116.4(5) . . ?
C28 C33 C32 117.6(5) . . ?
C17 O3 C15 114.9(11) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 S1 O6 116.5(3) . . ?
O5 S1 O7 115.6(3) . . ?
O5 S1 C35 102.7(3) . . ?
O6 S1 O7 113.6(3) . . ?
O6 S1 C35 102.6(3) . . ?
O7 S1 C35 103.2(3) . . ?
F1 C35 S1 110.7(5) . . ?
F2 C35 S1 112.6(5) . . ?
F2 C35 F1 107.0(6) . . ?
F2 C35 F3 108.1(6) . . ?
F3 C35 S1 112.2(5) . . ?
F3 C35 F1 105.9(5) . . ?
C36 O8 H8 109.5 . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 O4 C34 114.4(13) . . ?
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
Fe1 O1 C12 C11 -0.4(8) . . . . ?
Fe1 O1 C12 C13 179.9(4) . . . . ?
Fe1 O2 C33 C28 7.0(8) . . . . ?
Fe1 O2 C33 C32 -176.7(4) . . . . ?
Fe1 N1 C1 C2 179.1(4) . . . . ?
Fe1 N1 C9 C4 179.5(4) . . . . ?
Fe1 N1 C9 C8 -0.3(6) . . . . ?
Fe1 N2 C8 C7 -177.4(5) . . . . ?
Fe1 N2 C8 C9 1.6(6) . . . . ?
Fe1 N2 C10 C11 4.4(8) . . . . ?
Fe1 N3 C18 C19 175.5(5) . . . . ?
Fe1 N3 C26 C21 -176.5(4) . . . . ?
Fe1 N3 C26 C25 3.9(6) . . . . ?
Fe1 N4 C25 C24 176.8(5) . . . . ?
Fe1 N4 C25 C26 -2.6(6) . . . . ?
Fe1 N4 C27 C28 5.0(8) . . . . ?
O1 Fe1 O2 C33 -92.6(4) . . . . ?
O1 C12 C13 C14 178.7(6) . . . . ?
O2 Fe1 O1 C12 -86.5(4) . . . . ?
N1 Fe1 O2 C33 90.0(5) . . . . ?
N1 C1 C2 C3 1.7(9) . . . . ?
N2 Fe1 O1 C12 1.9(4) . . . . ?
N2 Fe1 O2 C33 173.0(5) . . . . ?
N2 C8 C9 N1 -0.8(7) . . . . ?
N2 C8 C9 C4 179.4(5) . . . . ?
N2 C10 C11 C12 -2.0(9) . . . . ?
N2 C10 C11 C16 176.9(5) . . . . ?
N3 Fe1 O1 C12 95.8(4) . . . . ?
N3 C18 C19 C20 -0.6(9) . . . . ?
N4 Fe1 O1 C12 178.9(4) . . . . ?
N4 Fe1 O2 C33 -4.9(5) . . . . ?
N4 C25 C26 N3 -0.9(7) . . . . ?
N4 C25 C26 C21 179.4(5) . . . . ?
N4 C27 C28 C29 175.0(6) . . . . ?
N4 C27 C28 C33 -4.1(10) . . . . ?
C1 N1 C9 C4 0.0(8) . . . . ?
C1 N1 C9 C8 -179.9(5) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
C2 C3 C4 C5 178.4(6) . . . . ?
C2 C3 C4 C9 -1.0(9) . . . . ?
C3 C4 C5 C6 179.6(6) . . . . ?
C3 C4 C9 N1 1.3(8) . . . . ?
C3 C4 C9 C8 -178.9(5) . . . . ?
C4 C5 C6 C7 0.3(10) . . . . ?
C5 C4 C9 N1 -178.2(5) . . . . ?
C5 C4 C9 C8 1.6(8) . . . . ?
C5 C6 C7 C8 -0.2(10) . . . . ?
C6 C7 C8 N2 179.8(6) . . . . ?
C6 C7 C8 C9 0.8(9) . . . . ?
C7 C8 C9 N1 178.3(5) . . . . ?
C7 C8 C9 C4 -1.5(8) . . . . ?
C8 N2 C10 C11 -175.8(5) . . . . ?
C9 N1 C1 C2 -1.4(8) . . . . ?
C9 C4 C5 C6 -0.9(9) . . . . ?
C10 N2 C8 C7 2.7(9) . . . . ?
C10 N2 C8 C9 -178.3(5) . . . . ?
C10 C11 C12 O1 -0.2(9) . . . . ?
C10 C11 C12 C13 179.5(5) . . . . ?
C10 C11 C16 C15 -178.4(6) . . . . ?
C11 C12 C13 C14 -1.0(9) . . . . ?
C12 C11 C16 C15 0.5(9) . . . . ?
C12 C13 C14 C15 0.2(10) . . . . ?
C13 C14 C15 C16 1.0(10) . . . . ?
C13 C14 C15 I1 -174.4(5) . . . . ?
C13 C14 C15 O3 175.7(7) . . . . ?
C14 C15 C16 C11 -1.4(10) . . . . ?
C14 C15 O3 C17 168.2(11) . . . . ?
C16 C11 C12 O1 -179.1(5) . . . . ?
C16 C11 C12 C13 0.7(8) . . . . ?
C16 C15 O3 C17 -17.9(16) . . . . ?
C18 N3 C26 C21 -1.1(8) . . . . ?
C18 N3 C26 C25 179.3(5) . . . . ?
C18 C19 C20 C21 0.3(10) . . . . ?
C19 C20 C21 C22 179.7(6) . . . . ?
C19 C20 C21 C26 -0.3(9) . . . . ?
C20 C21 C22 C23 179.5(6) . . . . ?
C20 C21 C26 N3 0.7(9) . . . . ?
C20 C21 C26 C25 -179.7(5) . . . . ?
C21 C22 C23 C24 0.3(10) . . . . ?
C22 C21 C26 N3 -179.3(5) . . . . ?
C22 C21 C26 C25 0.3(9) . . . . ?
C22 C23 C24 C25 0.0(10) . . . . ?
C23 C24 C25 N4 -179.5(6) . . . . ?
C23 C24 C25 C26 -0.1(9) . . . . ?
C24 C25 C26 N3 179.6(5) . . . . ?
C24 C25 C26 C21 0.0(9) . . . . ?
C25 N4 C27 C28 -176.2(5) . . . . ?
C26 N3 C18 C19 1.0(8) . . . . ?
C26 C21 C22 C23 -0.4(9) . . . . ?
C27 N4 C25 C24 -2.2(9) . . . . ?
C27 N4 C25 C26 178.4(5) . . . . ?
C27 C28 C29 C30 179.8(6) . . . . ?
C27 C28 C33 O2 -2.3(10) . . . . ?
C27 C28 C33 C32 -178.5(6) . . . . ?
C28 C29 C30 C31 -0.9(10) . . . . ?
C28 C29 C30 I2 176.3(5) . . . . ?
C28 C29 C30 O4 -174.8(10) . . . . ?
C29 C28 C33 O2 178.6(6) . . . . ?
C29 C28 C33 C32 2.4(9) . . . . ?
C29 C30 C31 C32 1.2(10) . . . . ?
C29 C30 O4 C34 -17.4(19) . . . . ?
C30 C31 C32 C33 0.2(10) . . . . ?
C31 C30 O4 C34 168.1(13) . . . . ?
C31 C32 C33 O2 -178.6(6) . . . . ?
C31 C32 C33 C28 -2.0(9) . . . . ?
C33 C28 C29 C30 -1.0(10) . . . . ?
I1 C15 C16 C11 174.2(4) . . . . ?
I2 C30 C31 C32 -175.8(5) . . . . ?
O3 C15 C16 C11 -174.6(8) . . . . ?
O5 S1 C35 F1 64.4(5) . . . . ?
O5 S1 C35 F2 -175.8(5) . . . . ?
O5 S1 C35 F3 -53.6(6) . . . . ?
O6 S1 C35 F1 -56.8(5) . . . . ?
O6 S1 C35 F2 62.9(5) . . . . ?
O6 S1 C35 F3 -174.8(5) . . . . ?
O7 S1 C35 F1 -175.1(4) . . . . ?
O7 S1 C35 F2 -55.3(6) . . . . ?
O7 S1 C35 F3 66.9(5) . . . . ?
O4 C30 C31 C32 176.2(8) . . . . ?

_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
;
####################################################################### 
# 
# 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_rdt285-150k
_database_code_depnum_ccdc_archive 'CCDC 2281924'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26 Fe N4 O4, C H2 Cl2, C F3 O3 S'
_chemical_formula_sum            'C36 H28 Cl2 F3 Fe N4 O7 S'
_chemical_formula_weight         844.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   12.3329(3)
_cell_length_b                   12.3551(2)
_cell_length_c                   12.8195(3)
_cell_angle_alpha                79.960(2)
_cell_angle_beta                 74.257(2)
_cell_angle_gamma                63.718(2)
_cell_volume                     1682.41(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15773
_cell_measurement_temperature    151(3)
_cell_measurement_theta_max      68.3190
_cell_measurement_theta_min      3.5650
_shelx_estimated_absorpt_T_max   0.752
_shelx_estimated_absorpt_T_min   0.177
_exptl_absorpt_coefficient_mu    6.303
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             862
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -1 -2 0.0262
-4 -5 1 0.1916
-4 -1 5 0.0262
-2 0 -5 0.0241
-1 0 1 0.0241
1 0 -1 0.0241
2 5 1 0.1778
2 0 5 0.0241
5 0 3 0.0278
-5 1 -3 0.0241

_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.551
_diffrn_reflns_theta_min         3.589
_diffrn_ambient_temperature      151(3)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00  -9.00   0.50    0.60    --  -40.91 128.00-108.00  164
  2  ω     15.00  99.00   0.50    0.60    --   40.91-141.00   5.00  168
  3  ω      9.00  91.00   0.50    0.60    --   40.91-128.00 177.00  164
  4  ω     75.00 157.00   0.50    2.39    --   96.90 128.00-108.00  164
  5  ω     34.00 124.00   0.50    2.39    --   96.90-141.00   5.00  180
  6  ω     67.00 157.00   0.50    2.39    --   96.90 141.00  63.00  180
  7  ω     35.00 114.00   0.50    2.39    --   96.90-128.00 177.00  158
  8  ω   -114.00 -19.00   0.50    0.60    --  -40.91 -12.00   0.00  190
  9  ω    -99.00 -15.00   0.50    0.60    --  -40.91 141.00  63.00  168
 10  ω    -57.00  22.00   0.50    0.60    --  -40.91  50.00  30.00  158
 11  ω    -22.00  57.00   0.50    0.60    --   40.91 -50.00   0.00  158
 12  ω     32.00 109.00   0.50    0.60    --   40.91  25.00 -30.00  154
 13  ω    -23.00  71.00   0.50    0.60    --   40.91 -91.00 150.00  188
 14  ω     25.00 104.00   0.50    0.60    --   40.91  50.00 -90.00  158
 15  ω     21.00 105.00   0.50    0.60    --   40.91  63.00  30.00  168
 16  ω     29.00 105.00   0.50    0.60    --   40.91  37.00-150.00  152
 17  ω     32.00 109.00   0.50    0.60    --   40.91  25.00 120.00  154
 18  ω    -23.00  61.00   0.50    0.60    --   40.91 -63.00-180.00  168
 19  ω    -22.00  57.00   0.50    0.60    --   40.91 -50.00 120.00  158
 20  ω     34.00 110.00   0.50    2.39    --   96.90 -42.00  30.00  152
 21  ω     27.00 105.00   0.50    2.39    --   96.90 -96.00-180.00  156
 22  ω     32.00 123.00   0.50    2.39    --   96.90 -77.00 150.00  182
 23  ω     76.00 157.00   0.50    2.39    --   96.90  68.00  30.00  162
 24  ω     32.00 109.00   0.50    2.39    --   96.90-117.00   0.00  154
 25  ω     32.00 123.00   0.50    2.39    --   96.90 -77.00   0.00  182
 26  ω     34.00 113.00   0.50    2.39    --   96.90 -50.00-150.00  158
 27  ω     78.00 157.00   0.50    2.39    --   96.90  59.00  60.00  158
 28  ω     26.00 111.00   0.50    2.39    --   96.90 -17.00 -90.00  170
 29  ω     32.00 123.00   0.50    2.39    --   96.90 -77.00-150.00  182
 30  ω     88.00 157.00   0.50    2.39    --   96.90  25.00-180.00  138
 31  ω     34.00 126.00   0.50    2.39    --   96.90-144.00   0.00  184
 32  ω     29.00 106.00   0.50    2.39    --   96.90 -25.00-180.00  154
 33  ω     88.00 157.00   0.50    2.39    --   96.90  25.00 150.00  138
 34  ω     27.00 105.00   0.50    2.39    --   96.90 -96.00   0.00  156
 35  ω     33.00 118.00   0.50    2.39    --   96.90 -68.00 -30.00  170
 36  ω     88.00 157.00   0.50    2.39    --   96.90  25.00 120.00  138
 37  ω     32.00 109.00   0.50    2.39    --   96.90-117.00 120.00  154
 38  ω     34.00 110.00   0.50    2.39    --   96.90 -42.00 -30.00  152
 39  ω     81.00 157.00   0.50    2.39    --   96.90 117.00 -30.00  152
 40  ω     32.00 109.00   0.50    2.39    --   96.90-117.00-180.00  154
 41  ω     26.00 111.00   0.50    2.39    --   96.90 -17.00  90.00  170
 42  ω     84.00 157.00   0.50    2.39    --   96.90  96.00 120.00  146
 43  ω     34.00 110.00   0.50    2.39    --   96.90 -42.00 120.00  152
 44  ω   -104.00 -21.00   0.50    0.60    --  -40.91 -63.00 120.00  166
 45  ω   -104.00 -21.00   0.50    0.60    --  -40.91 -63.00  60.00  166
 46  ω   -104.00 -21.00   0.50    0.60    --  -40.91 -63.00-150.00  166
 47  ω   -104.00 -21.00   0.50    0.60    --  -40.91 -63.00 150.00  166
 48  ω   -104.00 -21.00   0.50    0.60    --  -40.91 -63.00   0.00  166
 49  ω     21.00 105.00   0.50    0.60    --   40.91  63.00 -30.00  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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5685
_reflns_number_total             6166
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.086
_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)+(0.0782P)²+0.8157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 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), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C26(H26),
  C28(H28), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C33(H33A,H33B,H33C)
;
_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
Fe1 Fe 0.48390(3) 0.78047(3) 0.38050(3) 0.01618(13) Uani 1 1 d . . . . .
O1 O 0.37941(16) 0.83722(16) 0.51523(15) 0.0208(4) Uani 1 1 d . . . . .
O2 O 0.08865(18) 0.64675(17) 0.82365(16) 0.0278(4) Uani 1 1 d . . . . .
O3 O 0.61808(16) 0.67302(15) 0.44152(15) 0.0210(4) Uani 1 1 d . . . . .
O4 O 0.97465(17) 0.75117(17) 0.55957(17) 0.0265(4) Uani 1 1 d . . . . .
N1 N 0.58361(19) 0.72293(18) 0.23612(18) 0.0186(4) Uani 1 1 d . . . . .
N2 N 0.44101(19) 0.64542(18) 0.38740(18) 0.0181(4) Uani 1 1 d . . . . .
N3 N 0.3502(2) 0.89512(19) 0.30756(18) 0.0199(5) Uani 1 1 d . . . . .
N4 N 0.52491(19) 0.91752(18) 0.36571(17) 0.0177(4) Uani 1 1 d . . . . .
C00L C 0.3501(2) 1.0078(2) 0.2858(2) 0.0194(5) Uani 1 1 d . . . . .
C1 C 0.6574(2) 0.7656(2) 0.1643(2) 0.0234(6) Uani 1 1 d . . . . .
H1 H 0.665994 0.832781 0.181533 0.028 Uiso 1 1 calc R U . . .
C2 C 0.7234(3) 0.7153(3) 0.0637(2) 0.0280(6) Uani 1 1 d . . . . .
H2 H 0.776398 0.747668 0.014730 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7112(3) 0.6202(2) 0.0367(2) 0.0259(6) Uani 1 1 d . . . . .
H3 H 0.754998 0.586334 -0.031552 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6329(2) 0.5719(2) 0.1106(2) 0.0236(6) Uani 1 1 d . . . . .
C5 C 0.6126(3) 0.4747(3) 0.0906(2) 0.0278(6) Uani 1 1 d . . . . .
H5 H 0.651920 0.437363 0.023478 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5354(3) 0.4342(3) 0.1687(3) 0.0298(6) Uani 1 1 d . . . . .
H6 H 0.522054 0.368749 0.154255 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4755(3) 0.4867(2) 0.2697(2) 0.0249(6) Uani 1 1 d . . . . .
H7 H 0.422949 0.456499 0.322263 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4936(2) 0.5818(2) 0.2914(2) 0.0191(5) Uani 1 1 d . . . . .
C9 C 0.5713(2) 0.6260(2) 0.2106(2) 0.0198(5) Uani 1 1 d . . . . .
C10 C 0.3737(2) 0.6116(2) 0.4715(2) 0.0204(5) Uani 1 1 d . . . . .
H10 H 0.365644 0.539369 0.468028 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3109(2) 0.6747(2) 0.5690(2) 0.0197(5) Uani 1 1 d . . . . .
C12 C 0.2356(2) 0.6268(2) 0.6490(2) 0.0218(5) Uani 1 1 d . . . . .
H12 H 0.232961 0.554269 0.637360 0.026 Uiso 1 1 calc R U . . .
C13 C 0.1668(2) 0.6842(2) 0.7427(2) 0.0231(6) Uani 1 1 d . . . . .
C14 C 0.1725(3) 0.7903(2) 0.7607(2) 0.0251(6) Uani 1 1 d . . . . .
H14 H 0.126581 0.829026 0.826439 0.030 Uiso 1 1 calc R U . . .
C15 C 0.2438(3) 0.8386(2) 0.6840(2) 0.0241(6) Uani 1 1 d . . . . .
H15 H 0.245292 0.911102 0.697472 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3152(2) 0.7831(2) 0.5853(2) 0.0196(5) Uani 1 1 d . . . . .
C17 C 0.0685(3) 0.5498(3) 0.7996(3) 0.0298(6) Uani 1 1 d . . . . .
H17A H 0.034600 0.572761 0.734194 0.045 Uiso 1 1 calc R U . . .
H17B H 0.009649 0.532163 0.860766 0.045 Uiso 1 1 calc R U . . .
H17C H 0.147235 0.477838 0.787319 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2626(2) 0.8767(2) 0.2818(2) 0.0216(5) Uani 1 1 d . . . . .
H18 H 0.262752 0.798542 0.296292 0.026 Uiso 1 1 calc R U . . .
C19 C 0.1699(3) 0.9689(2) 0.2338(2) 0.0256(6) Uani 1 1 d . . . . .
H19 H 0.108691 0.952589 0.216393 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1674(2) 1.0820(2) 0.2119(2) 0.0235(6) Uani 1 1 d . . . . .
H20 H 0.104516 1.144634 0.179599 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2595(2) 1.1053(2) 0.2378(2) 0.0213(5) Uani 1 1 d . . . . .
C22 C 0.2651(2) 1.2184(2) 0.2211(2) 0.0234(6) Uani 1 1 d . . . . .
H22 H 0.205066 1.285406 0.189398 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3568(2) 1.2327(2) 0.2504(2) 0.0239(6) Uani 1 1 d . . . . .
H23 H 0.359185 1.309710 0.238649 0.029 Uiso 1 1 calc R U . . .
C24 C 0.4475(2) 1.1354(2) 0.2977(2) 0.0217(5) Uani 1 1 d . . . . .
H24 H 0.510746 1.146747 0.316805 0.026 Uiso 1 1 calc R U . . .
C25 C 0.4439(2) 1.0237(2) 0.3160(2) 0.0198(5) Uani 1 1 d . . . . .
C26 C 0.6136(2) 0.9183(2) 0.4017(2) 0.0195(5) Uani 1 1 d . . . . .
H26 H 0.620081 0.993066 0.395963 0.023 Uiso 1 1 calc R U . . .
C27 C 0.7016(2) 0.8158(2) 0.4490(2) 0.0194(5) Uani 1 1 d . . . . .
C28 C 0.7944(2) 0.8348(2) 0.4790(2) 0.0212(5) Uani 1 1 d . . . . .
H28 H 0.795450 0.912479 0.466093 0.025 Uiso 1 1 calc R U . . .
C29 C 0.8824(2) 0.7417(2) 0.5266(2) 0.0226(5) Uani 1 1 d . . . . .
C30 C 0.8789(2) 0.6283(2) 0.5468(2) 0.0236(6) Uani 1 1 d . . . . .
H30 H 0.938235 0.564576 0.581842 0.028 Uiso 1 1 calc R U . . .
C31 C 0.7916(2) 0.6071(2) 0.5172(2) 0.0222(5) Uani 1 1 d . . . . .
H31 H 0.792953 0.528460 0.530340 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6994(2) 0.7002(2) 0.4675(2) 0.0193(5) Uani 1 1 d . . . . .
C33 C 0.9965(3) 0.8562(3) 0.5193(3) 0.0287(6) Uani 1 1 d . . . . .
H33A H 1.011344 0.863103 0.439805 0.043 Uiso 1 1 calc R U . . .
H33B H 1.069184 0.849813 0.541485 0.043 Uiso 1 1 calc R U . . .
H33C H 0.923879 0.927939 0.548684 0.043 Uiso 1 1 calc R U . . .
Cl1 Cl 0.79801(11) 0.99774(9) 0.07136(10) 0.0633(3) Uani 1 1 d . . . . .
Cl2 Cl 0.56867(10) 1.08829(14) -0.00062(9) 0.0838(4) Uani 1 1 d . . . . .
C35 C 0.6743(4) 1.1275(3) 0.0375(4) 0.0602(12) Uani 1 1 d . . . . .
H35A H 0.705853 1.174775 -0.023334 0.072 Uiso 1 1 calc R U . . .
H35B H 0.630911 1.178481 0.100535 0.072 Uiso 1 1 calc R U . . .
S002 S 0.17651(6) 0.63539(6) 0.21466(6) 0.02519(17) Uani 1 1 d . . . . .
F1 F -0.02790(19) 0.83361(17) 0.2215(2) 0.0527(6) Uani 1 1 d . . . . .
F2 F 0.0101(2) 0.7163(2) 0.0965(2) 0.0595(6) Uani 1 1 d . . . . .
F3 F -0.05679(19) 0.6709(2) 0.2638(2) 0.0568(6) Uani 1 1 d . . . . .
O5 O 0.2415(2) 0.6962(2) 0.13406(18) 0.0385(5) Uani 1 1 d . . . . .
O6 O 0.1686(2) 0.65251(19) 0.32498(17) 0.0340(5) Uani 1 1 d . . . . .
O7 O 0.2058(2) 0.51409(18) 0.19185(19) 0.0376(5) Uani 1 1 d . . . . .
C34 C 0.0176(3) 0.7176(3) 0.1986(3) 0.0361(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.8840(18) . ?
Fe1 O3 1.8729(18) . ?
Fe1 N1 1.973(2) . ?
Fe1 N2 1.943(2) . ?
Fe1 N3 1.976(2) . ?
Fe1 N4 1.937(2) . ?
O1 C16 1.324(3) . ?
O2 C13 1.381(3) . ?
O2 C17 1.423(3) . ?
O3 C32 1.323(3) . ?
O4 C29 1.372(3) . ?
O4 C33 1.422(3) . ?
N1 C1 1.325(3) . ?
N1 C9 1.375(3) . ?
N2 C8 1.416(3) . ?
N2 C10 1.300(3) . ?
N3 C00L 1.371(3) . ?
N3 C18 1.329(3) . ?
N4 C25 1.421(3) . ?
N4 C26 1.302(3) . ?
C00L C21 1.414(4) . ?
C00L C25 1.413(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.405(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(4) . ?
C4 C5 1.406(4) . ?
C4 C9 1.410(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.411(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(4) . ?
C8 C9 1.420(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.431(4) . ?
C11 C12 1.422(4) . ?
C11 C16 1.417(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(4) . ?
C13 C14 1.404(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.417(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.403(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.365(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.417(4) . ?
C21 C22 1.407(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.409(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.421(4) . ?
C27 C28 1.422(4) . ?
C27 C32 1.417(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(4) . ?
C29 C30 1.397(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.414(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Cl1 C35 1.742(4) . ?
Cl2 C35 1.777(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
S002 O5 1.444(2) . ?
S002 O6 1.437(2) . ?
S002 O7 1.441(2) . ?
S002 C34 1.816(3) . ?
F1 C34 1.341(4) . ?
F2 C34 1.340(4) . ?
F3 C34 1.326(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
O1 Fe1 N1 176.26(8) . . ?
O1 Fe1 N2 94.98(8) . . ?
O1 Fe1 N3 89.24(9) . . ?
O1 Fe1 N4 87.04(8) . . ?
O3 Fe1 O1 93.95(8) . . ?
O3 Fe1 N1 89.25(8) . . ?
O3 Fe1 N2 87.22(8) . . ?
O3 Fe1 N3 176.26(8) . . ?
O3 Fe1 N4 95.04(8) . . ?
N1 Fe1 N3 87.63(9) . . ?
N2 Fe1 N1 83.22(9) . . ?
N2 Fe1 N3 94.47(9) . . ?
N4 Fe1 N1 94.63(9) . . ?
N4 Fe1 N2 176.87(9) . . ?
N4 Fe1 N3 83.16(9) . . ?
C16 O1 Fe1 125.89(16) . . ?
C13 O2 C17 115.8(2) . . ?
C32 O3 Fe1 126.18(16) . . ?
C29 O4 C33 116.3(2) . . ?
C1 N1 Fe1 128.52(18) . . ?
C1 N1 C9 118.5(2) . . ?
C9 N1 Fe1 113.01(17) . . ?
C8 N2 Fe1 113.61(16) . . ?
C10 N2 Fe1 124.97(18) . . ?
C10 N2 C8 121.4(2) . . ?
C00L N3 Fe1 112.74(17) . . ?
C18 N3 Fe1 128.47(18) . . ?
C18 N3 C00L 118.8(2) . . ?
C25 N4 Fe1 113.85(16) . . ?
C26 N4 Fe1 125.04(17) . . ?
C26 N4 C25 121.0(2) . . ?
N3 C00L C21 122.3(2) . . ?
N3 C00L C25 116.8(2) . . ?
C25 C00L C21 120.9(2) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(2) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 124.4(3) . . ?
C5 C4 C9 118.4(3) . . ?
C9 C4 C3 117.1(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.1(2) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.2 . . ?
N2 C8 C9 113.9(2) . . ?
C7 C8 N2 127.2(2) . . ?
C7 C8 C9 118.9(2) . . ?
N1 C9 C4 122.4(2) . . ?
N1 C9 C8 116.2(2) . . ?
C4 C9 C8 121.4(2) . . ?
N2 C10 H10 117.5 . . ?
N2 C10 C11 125.0(2) . . ?
C11 C10 H10 117.5 . . ?
C12 C11 C10 116.3(2) . . ?
C16 C11 C10 123.5(2) . . ?
C16 C11 C12 120.1(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
O2 C13 C14 115.4(2) . . ?
C12 C13 O2 125.1(2) . . ?
C12 C13 C14 119.6(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.7(2) . . ?
C16 C15 H15 119.1 . . ?
O1 C16 C11 125.1(2) . . ?
O1 C16 C15 117.6(2) . . ?
C15 C16 C11 117.2(2) . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18 119.0 . . ?
N3 C18 C19 122.1(2) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(2) . . ?
C21 C20 H20 120.3 . . ?
C00L C21 C20 117.2(2) . . ?
C22 C21 C00L 118.2(2) . . ?
C22 C21 C20 124.6(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.2 . . ?
C00L C25 N4 113.5(2) . . ?
C24 C25 N4 127.1(2) . . ?
C24 C25 C00L 119.5(2) . . ?
N4 C26 H26 117.5 . . ?
N4 C26 C27 124.9(2) . . ?
C27 C26 H26 117.5 . . ?
C26 C27 C28 116.1(2) . . ?
C32 C27 C26 123.6(2) . . ?
C32 C27 C28 120.3(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
O4 C29 C30 115.8(2) . . ?
C28 C29 O4 124.8(2) . . ?
C28 C29 C30 119.4(2) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(2) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(2) . . ?
C32 C31 H31 119.4 . . ?
O3 C32 C27 124.9(2) . . ?
O3 C32 C31 117.7(2) . . ?
C31 C32 C27 117.4(2) . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl1 C35 Cl2 110.5(2) . . ?
Cl1 C35 H35A 109.6 . . ?
Cl1 C35 H35B 109.6 . . ?
Cl2 C35 H35A 109.6 . . ?
Cl2 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
O5 S002 C34 103.02(15) . . ?
O6 S002 O5 114.36(13) . . ?
O6 S002 O7 115.78(13) . . ?
O6 S002 C34 103.64(14) . . ?
O7 S002 O5 114.95(14) . . ?
O7 S002 C34 102.59(14) . . ?
F1 C34 S002 111.1(2) . . ?
F2 C34 S002 111.1(2) . . ?
F2 C34 F1 107.6(3) . . ?
F3 C34 S002 112.0(2) . . ?
F3 C34 F1 107.2(3) . . ?
F3 C34 F2 107.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C16 C11 -2.3(4) . . . . ?
Fe1 O1 C16 C15 178.52(18) . . . . ?
Fe1 O3 C32 C27 -2.9(4) . . . . ?
Fe1 O3 C32 C31 177.38(18) . . . . ?
Fe1 N1 C1 C2 -180.0(2) . . . . ?
Fe1 N1 C9 C4 178.9(2) . . . . ?
Fe1 N1 C9 C8 -1.7(3) . . . . ?
Fe1 N2 C8 C7 -176.5(2) . . . . ?
Fe1 N2 C8 C9 2.3(3) . . . . ?
Fe1 N2 C10 C11 6.1(4) . . . . ?
Fe1 N3 C00L C21 -177.5(2) . . . . ?
Fe1 N3 C00L C25 1.1(3) . . . . ?
Fe1 N3 C18 C19 177.3(2) . . . . ?
Fe1 N4 C25 C00L -0.8(3) . . . . ?
Fe1 N4 C25 C24 177.9(2) . . . . ?
Fe1 N4 C26 C27 5.9(4) . . . . ?
O1 Fe1 O3 C32 -83.3(2) . . . . ?
O2 C13 C14 C15 -177.7(2) . . . . ?
O3 Fe1 O1 C16 -81.6(2) . . . . ?
O4 C29 C30 C31 -179.7(2) . . . . ?
N1 Fe1 O3 C32 98.7(2) . . . . ?
N1 C1 C2 C3 0.9(4) . . . . ?
N2 Fe1 O1 C16 5.9(2) . . . . ?
N2 Fe1 O3 C32 -178.1(2) . . . . ?
N2 C8 C9 N1 -0.4(3) . . . . ?
N2 C8 C9 C4 179.0(2) . . . . ?
N2 C10 C11 C12 176.1(2) . . . . ?
N2 C10 C11 C16 -0.2(4) . . . . ?
N3 Fe1 O1 C16 100.3(2) . . . . ?
N3 C00L C21 C20 -0.3(4) . . . . ?
N3 C00L C21 C22 178.4(2) . . . . ?
N3 C00L C25 N4 -0.3(3) . . . . ?
N3 C00L C25 C24 -179.0(2) . . . . ?
N3 C18 C19 C20 0.0(4) . . . . ?
N4 Fe1 O1 C16 -176.5(2) . . . . ?
N4 Fe1 O3 C32 4.1(2) . . . . ?
N4 C26 C27 C28 177.5(2) . . . . ?
N4 C26 C27 C32 -3.2(4) . . . . ?
C00L N3 C18 C19 -0.4(4) . . . . ?
C00L C21 C22 C23 0.4(4) . . . . ?
C1 N1 C9 C4 -0.9(4) . . . . ?
C1 N1 C9 C8 178.5(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 179.4(3) . . . . ?
C2 C3 C4 C9 -0.4(4) . . . . ?
C3 C4 C5 C6 179.3(3) . . . . ?
C3 C4 C9 N1 1.2(4) . . . . ?
C3 C4 C9 C8 -178.1(2) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C5 C4 C9 N1 -178.6(2) . . . . ?
C5 C4 C9 C8 2.1(4) . . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C6 C7 C8 N2 179.7(3) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C7 C8 C9 N1 178.5(2) . . . . ?
C7 C8 C9 C4 -2.1(4) . . . . ?
C8 N2 C10 C11 -176.0(2) . . . . ?
C9 N1 C1 C2 -0.2(4) . . . . ?
C9 C4 C5 C6 -0.9(4) . . . . ?
C10 N2 C8 C7 5.4(4) . . . . ?
C10 N2 C8 C9 -175.8(2) . . . . ?
C10 C11 C12 C13 -176.7(2) . . . . ?
C10 C11 C16 O1 -2.0(4) . . . . ?
C10 C11 C16 C15 177.2(2) . . . . ?
C11 C12 C13 O2 178.2(2) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C12 C11 C16 O1 -178.2(2) . . . . ?
C12 C11 C16 C15 1.0(4) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C14 C15 C16 O1 178.8(2) . . . . ?
C14 C15 C16 C11 -0.5(4) . . . . ?
C16 C11 C12 C13 -0.2(4) . . . . ?
C17 O2 C13 C12 -8.0(4) . . . . ?
C17 O2 C13 C14 171.3(2) . . . . ?
C18 N3 C00L C21 0.5(4) . . . . ?
C18 N3 C00L C25 179.2(2) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 C00L -0.1(4) . . . . ?
C19 C20 C21 C22 -178.7(3) . . . . ?
C20 C21 C22 C23 178.9(3) . . . . ?
C21 C00L C25 N4 178.4(2) . . . . ?
C21 C00L C25 C24 -0.4(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 N4 -177.8(2) . . . . ?
C23 C24 C25 C00L 0.8(4) . . . . ?
C25 N4 C26 C27 -177.7(2) . . . . ?
C25 C00L C21 C20 -178.9(2) . . . . ?
C25 C00L C21 C22 -0.2(4) . . . . ?
C26 N4 C25 C00L -177.5(2) . . . . ?
C26 N4 C25 C24 1.1(4) . . . . ?
C26 C27 C28 C29 179.1(2) . . . . ?
C26 C27 C32 O3 1.5(4) . . . . ?
C26 C27 C32 C31 -178.8(2) . . . . ?
C27 C28 C29 O4 -179.2(2) . . . . ?
C27 C28 C29 C30 -1.0(4) . . . . ?
C28 C27 C32 O3 -179.2(2) . . . . ?
C28 C27 C32 C31 0.5(4) . . . . ?
C28 C29 C30 C31 2.0(4) . . . . ?
C29 C30 C31 C32 -1.7(4) . . . . ?
C30 C31 C32 O3 -179.8(2) . . . . ?
C30 C31 C32 C27 0.4(4) . . . . ?
C32 C27 C28 C29 -0.2(4) . . . . ?
C33 O4 C29 C28 -14.9(4) . . . . ?
C33 O4 C29 C30 166.8(2) . . . . ?
O5 S002 C34 F1 -62.8(3) . . . . ?
O5 S002 C34 F2 56.9(3) . . . . ?
O5 S002 C34 F3 177.3(2) . . . . ?
O6 S002 C34 F1 56.6(3) . . . . ?
O6 S002 C34 F2 176.4(2) . . . . ?
O6 S002 C34 F3 -63.3(2) . . . . ?
O7 S002 C34 F1 177.5(2) . . . . ?
O7 S002 C34 F2 -62.7(3) . . . . ?
O7 S002 C34 F3 57.6(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
- Detector area scaling
;
####################################################################### 
# 
# 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_rdt83-150k
_database_code_depnum_ccdc_archive 'CCDC 2282219'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33.185 H23.554 Fe I0.815 N4 O3.185, C N S, 0.75(C H4 O), 1.3[H2O]'
_chemical_formula_sum            'C34.94 H29.15 Fe I0.81 N5 O5.23 S'
_chemical_formula_weight         794.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.7785(3)
_cell_length_b                   12.6165(4)
_cell_length_c                   13.9032(5)
_cell_angle_alpha                66.070(3)
_cell_angle_beta                 74.702(3)
_cell_angle_gamma                73.722(3)
_cell_volume                     1634.41(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12266
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      68.2530
_cell_measurement_theta_min      3.5050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.775
_exptl_absorpt_correction_T_max  0.329
_exptl_absorpt_correction_T_min  0.081
_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    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             802
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 1 0.1682
1 -5 -1 0.1032
4 0 5 0.1501
2 5 5 0.2061
-4 3 -4 0.1870
-3 -3 -5 0.2135
1 -1 -5 0.1089
5 3 2 0.1035
-4 -2 5 0.0612
0 0 -1 0.1015
2 -2 -5 0.1069
4 5 3 0.1397

_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.201
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25047
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.105
_diffrn_reflns_theta_min         3.530
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  23.00   0.50    0.50    --  -40.91  67.00-105.00  170
  2  ω   -105.00 -20.00   0.50    0.50    --  -40.91 -67.00 120.00  170
  3  ω    -23.00  62.00   0.50    0.50    --   40.91 -67.00 120.00  170
  4  ω     33.00 118.00   0.50    2.00    --   96.59 -67.00 120.00  170
  5  ω     76.00 157.00   0.50    2.00    --   96.59  67.00-105.00  162
  6  ω    -97.00 -14.00   0.50    0.50    --  -40.91 138.00-180.00  166
  7  ω   -114.00 -19.00   0.50    0.50    --  -40.91 -12.00 -30.00  190
  8  ω    -97.00 -14.00   0.50    0.50    --  -40.91 138.00-120.00  166
  9  ω   -104.00 -25.00   0.50    0.50    --  -40.91 -50.00  30.00  158
 10  ω   -114.00 -19.00   0.50    0.50    --  -40.91 -12.00  60.00  190
 11  ω    -24.00  67.00   0.50    0.50    --   40.91 -77.00   0.00  182
 12  ω     15.00  42.00   0.50    0.50    --   40.91  81.00  88.79   54
 13  ω     15.00  42.00   0.50    0.50    --   40.91  77.00 138.74   54
 14  ω     29.00 105.00   0.50    0.50    --   40.91  37.00  30.00  152
 15  ω     15.00  42.00   0.50    0.50    --   40.91  82.00 103.67   54
 16  ω     16.00  42.00   0.50    0.50    --   40.91  80.00 -34.40   52
 17  ω     16.00  42.00   0.50    0.50    --   40.91  79.00  53.38   52
 18  ω     25.00 104.00   0.50    0.50    --   40.91  50.00 -30.00  158
 19  ω     20.00 105.00   0.50    0.50    --   40.91  67.00-105.00  170
 20  ω     16.00  42.00   0.50    0.50    --   40.91  78.00-167.82   52
 21  ω     15.00  42.00   0.50    0.50    --   40.91  82.00 148.89   54
 22  ω     34.00 113.00   0.50    2.00    --   96.59 -50.00 -90.00  158
 23  ω     32.00 109.00   0.50    2.00    --   96.59-117.00 120.00  154
 24  ω     81.00 157.00   0.50    2.00    --   96.59  50.00  90.00  152
 25  ω     34.00 110.00   0.50    2.00    --   96.59 -42.00 120.00  152
 26  ω     27.00 105.00   0.50    2.00    --   96.59 -96.00 120.00  156
 27  ω     32.00 109.00   0.50    2.00    --   96.59-117.00-150.00  154
 28  ω     33.00 126.00   0.50    2.00    --   96.59-144.00-180.00  186
 29  ω     32.00 109.00   0.50    2.00    --   96.59-117.00  90.00  154
 30  ω     81.00 157.00   0.50    2.00    --   96.59  50.00-150.00  152
 31  ω     33.00 126.00   0.50    2.00    --   96.59-144.00 -60.00  186
 32  ω     31.00 106.00   0.50    2.00    --   96.59 -33.00-180.00  150
 33  ω     83.00 157.00   0.50    2.00    --   96.59  17.00 -60.00  148
 34  ω     26.00 110.00   0.50    2.00    --   96.59 -17.00  60.00  168
 35  ω     31.00 106.00   0.50    2.00    --   96.59 -33.00  60.00  150
 36  ω     87.00 157.00   0.50    2.00    --   96.59  33.00 -30.00  140
 37  ω     31.00 106.00   0.50    2.00    --   96.59 -33.00 -30.00  150
 38  ω     33.00 126.00   0.50    2.00    --   96.59-144.00  90.00  186
 39  ω     32.00 109.00   0.50    2.00    --   96.59-117.00 -60.00  154
 40  ω     88.00 157.00   0.50    2.00    --   96.59  25.00   0.00  138
 41  ω     22.00 127.00   0.50    2.00    --   96.59  -8.00 -60.00  210
 42  ω     27.00 105.00   0.50    2.00    --   96.59 -96.00 -60.00  156
 43  ω     31.00 106.00   0.50    2.00    --   96.59 -33.00 -90.00  150
 44  ω     33.00 118.00   0.50    2.00    --   96.59 -68.00 -90.00  170
 45  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00 -30.00  166
 46  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00-180.00  166
 47  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00 -90.00  166
 48  ω    -63.00  32.00   0.50    0.50    --  -40.91  12.00  90.00  190
 49  ω    -61.00  23.00   0.50    0.50    --  -40.91  63.00 120.00  168
 50  ω    -41.00 -15.00   0.50    0.50    --  -40.91 -77.00 -50.36   52
 51  ω     15.00  42.00   0.50    0.50    --   40.91  82.00-155.71   54
 52  ω     25.00 104.00   0.50    0.50    --   40.91  50.00 150.00  158
 53  ω     15.00  42.00   0.50    0.50    --   40.91  81.00  11.06   54
 54  ω     16.00  42.00   0.50    0.50    --   40.91  79.00  42.94   52
 55  ω     16.00  42.00   0.50    0.50    --   40.91  78.00-113.30   52
 56  ω     16.00  42.00   0.50    0.50    --   40.91  80.00-106.05   52
 57  ω     29.00 105.00   0.50    0.50    --   40.91  37.00 -90.00  152
 58  ω     16.00  42.00   0.50    0.50    --   40.91  80.00  73.64   52
 59  ω     15.00  42.00   0.50    0.50    --   40.91  81.00 -72.53   54
 60  ω     87.00 157.00   0.50    2.00    --   96.59  33.00  60.00  140
 61  ω     88.00 157.00   0.50    2.00    --   96.59  25.00 150.00  138
;
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5393
_reflns_number_total             5964
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.003
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.044
_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)+(0.0972P)²+5.7262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2193
_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
 C29-O4
 1.38 with sigma of 0.02
 O3-C13
 1.38 with sigma of 0.02
 O4-C29
 1.38 with sigma of 0.02
 C13-O3
 1.38 with sigma of 0.02
 O3-C33
 1.42 with sigma of 0.02
 O4-C34
 1.42 with sigma of 0.02
 C11-C12 \\sim C11-C12A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C13-I1 \\sim C13A-I1
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-O3 \\sim C13A-O3
 with sigma of 0.02
 C15-C16 \\sim C15A-C16
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C11-C13 \\sim C11-C13A
 with sigma of 0.04
 C12-I1 \\sim C12A-I1
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C12-O3 \\sim C12A-O3
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C16-C14 \\sim C16-C14A
 with sigma of 0.04
 I1-C14 \\sim I1-C14A
 with sigma of 0.04
 C14-O3 \\sim C14A-O3
 with sigma of 0.04
 C27-C28 \\sim C27-C28A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C29-I2 \\sim C29A-I2
 with sigma of 0.02
 C29-O4 \\sim C29A-O4
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32
 with sigma of 0.02
 C27-C29 \\sim C27-C29A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C28-I2 \\sim C28A-I2
 with sigma of 0.04
 C28-O4 \\sim C28A-O4
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32
 with sigma of 0.04
 C30-I2 \\sim C30A-I2
 with sigma of 0.04
 C30-O4 \\sim C30A-O4
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C34) = Uanis(O4)
Uanis(C33) = Uanis(O3)
4. Rigid body (RIGU) restrains
 C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S1, N5, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C16, C12A, C13A, C14A, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C16, C12, C13, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, C32, C28A, C29A, C30A, C31A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, C32, C28, C29, C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O3)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(1)
 Sof(I1)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=
 FVAR(1)
 Sof(I2)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=1-
 FVAR(2)
 Sof(O4)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2)
 Fixed Sof: O5(0.75) H5A(0.75) C37(0.75) H37A(0.75) H37B(0.75) H37C(0.75)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C17(H17), C18(H18),
 C19(H19), C21(H21), C22(H22), C23(H23), C26(H26), C12A(H12A), C14A(H14A),
 C15A(H15A), C28A(H28A), C30A(H30A), C31A(H31A), C12(H12), C14(H14), C15(H15),
 C28(H28), C30(H30), C31(H31)
6.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C)
6.c Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_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
Fe1 Fe 0.22101(8) 0.58554(8) 0.27306(7) 0.0464(3) Uani 1 1 d . . . . .
O1 O 0.0869(4) 0.7191(4) 0.2813(4) 0.0626(12) Uani 1 1 d . . . . .
O2 O 0.1252(4) 0.5204(4) 0.2192(4) 0.0572(11) Uani 1 1 d . . . . .
N1 N 0.3960(5) 0.4694(4) 0.2280(4) 0.0495(11) Uani 1 1 d . . . . .
N2 N 0.3208(5) 0.7009(5) 0.1340(4) 0.0521(12) Uani 1 1 d . . . . .
N3 N 0.3222(5) 0.6150(4) 0.3729(4) 0.0509(12) Uani 1 1 d . . . . .
N4 N 0.1710(4) 0.4590(4) 0.4257(4) 0.0471(11) Uani 1 1 d . . . . .
C1 C 0.4239(6) 0.3543(6) 0.2748(5) 0.0571(15) Uani 1 1 d . . . . .
H1 H 0.364297 0.316977 0.335127 0.069 Uiso 1 1 calc R U . . .
C2 C 0.5399(6) 0.2829(6) 0.2390(6) 0.0619(17) Uani 1 1 d . . . . .
H2 H 0.557416 0.199506 0.274254 0.074 Uiso 1 1 calc R U . . .
C3 C 0.6249(6) 0.3373(6) 0.1528(6) 0.0599(16) Uani 1 1 d . . . . .
H3 H 0.703256 0.291412 0.127875 0.072 Uiso 1 1 calc R U . . .
C4 C 0.5986(6) 0.4583(7) 0.1015(5) 0.0578(16) Uani 1 1 d . . . . .
C5 C 0.6825(7) 0.5229(8) 0.0111(6) 0.0674(19) Uani 1 1 d . . . . .
H5 H 0.762281 0.481744 -0.017322 0.081 Uiso 1 1 calc R U . . .
C6 C 0.6494(8) 0.6430(8) -0.0348(6) 0.075(2) Uani 1 1 d . . . . .
H6 H 0.707819 0.684642 -0.093308 0.090 Uiso 1 1 calc R U . . .
C7 C 0.5311(7) 0.7055(7) 0.0031(6) 0.0681(18) Uani 1 1 d . . . . .
H7 H 0.509252 0.788875 -0.031229 0.082 Uiso 1 1 calc R U . . .
C8 C 0.4454(6) 0.6489(6) 0.0892(5) 0.0565(15) Uani 1 1 d . . . . .
C9 C 0.4809(6) 0.5245(6) 0.1404(5) 0.0523(14) Uani 1 1 d . . . . .
C10 C 0.2736(7) 0.8152(6) 0.0890(6) 0.0628(17) Uani 1 1 d . . . . .
H10 H 0.324128 0.857819 0.024697 0.075 Uiso 1 1 calc R U . . .
C11 C 0.1565(7) 0.8789(6) 0.1274(6) 0.0620(16) Uani 1 1 d D . . . .
C16 C 0.0674(7) 0.8335(6) 0.2190(6) 0.0628(16) Uani 1 1 d D . . . .
C17 C 0.3914(7) 0.6980(6) 0.3407(6) 0.0623(17) Uani 1 1 d . . . . .
H17 H 0.406162 0.744405 0.266782 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4438(8) 0.7208(7) 0.4100(7) 0.073(2) Uani 1 1 d . . . . .
H18 H 0.496131 0.779375 0.383440 0.087 Uiso 1 1 calc R U . . .
C19 C 0.4190(8) 0.6584(7) 0.5157(7) 0.072(2) Uani 1 1 d . . . . .
H19 H 0.450846 0.674991 0.564664 0.087 Uiso 1 1 calc R U . . .
C20 C 0.3451(6) 0.5679(7) 0.5534(6) 0.0625(17) Uani 1 1 d . . . . .
C21 C 0.3174(7) 0.4938(8) 0.6627(6) 0.073(2) Uani 1 1 d . . . . .
H21 H 0.350042 0.502965 0.715451 0.087 Uiso 1 1 calc R U . . .
C22 C 0.2457(7) 0.4115(8) 0.6913(6) 0.074(2) Uani 1 1 d . . . . .
H22 H 0.228598 0.363367 0.764578 0.089 Uiso 1 1 calc R U . . .
C23 C 0.1948(6) 0.3933(7) 0.6178(5) 0.0617(17) Uani 1 1 d . . . . .
H23 H 0.144444 0.333823 0.640839 0.074 Uiso 1 1 calc R U . . .
C24 C 0.2189(5) 0.4637(6) 0.5103(5) 0.0498(13) Uani 1 1 d . . . . .
C25 C 0.2963(6) 0.5495(6) 0.4782(5) 0.0516(14) Uani 1 1 d . . . . .
C26 C 0.0971(6) 0.3823(6) 0.4465(5) 0.0541(15) Uani 1 1 d . . . . .
H26 H 0.074454 0.335222 0.519417 0.065 Uiso 1 1 calc R U . . .
C27 C 0.0485(6) 0.3632(6) 0.3720(6) 0.0536(13) Uani 1 1 d D . . . .
C32 C 0.0647(6) 0.4297(6) 0.2627(5) 0.0540(13) Uani 1 1 d D . . . .
I1 I 0.00469(15) 1.25395(15) -0.02550(15) 0.0614(6) Uani 0.338(3) 1 d . . P A 1
O4 O -0.1577(14) 0.1764(15) 0.3557(14) 0.114(4) Uani 0.522(3) 1 d D . P B 1
C12A C 0.146(5) 1.003(2) 0.059(5) 0.063(9) Uani 0.338(3) 1 d D . P A 1
H12A H 0.210012 1.029246 -0.002023 0.075 Uiso 0.338(3) 1 calc R U P A 1
C13A C 0.041(3) 1.0788(18) 0.087(4) 0.057(8) Uani 0.338(3) 1 d D . P A 1
C14A C -0.050(2) 1.0398(18) 0.176(4) 0.069(8) Uani 0.338(3) 1 d D . P A 1
H14A H -0.126730 1.094088 0.191886 0.083 Uiso 0.338(3) 1 calc R U P A 1
C15A C -0.033(2) 0.9223(18) 0.245(3) 0.059(7) Uani 0.338(3) 1 d D . P A 1
H15A H -0.090647 0.900929 0.311418 0.071 Uiso 0.338(3) 1 calc R U P A 1
C28A C -0.039(2) 0.2826(17) 0.407(2) 0.056(6) Uani 0.522(3) 1 d D . P B 1
H28A H -0.063414 0.243840 0.481427 0.067 Uiso 0.522(3) 1 calc R U P B 1
C29A C -0.087(2) 0.2589(17) 0.341(2) 0.061(5) Uani 0.522(3) 1 d D . P B 1
C30A C -0.067(2) 0.323(2) 0.232(2) 0.065(6) Uani 0.522(3) 1 d D . P B 1
H30A H -0.101399 0.304723 0.185742 0.078 Uiso 0.522(3) 1 calc R U P B 1
C31A C 0.003(3) 0.414(3) 0.1905(19) 0.059(6) Uani 0.522(3) 1 d D . P B 1
H31A H 0.010453 0.463870 0.117353 0.071 Uiso 0.522(3) 1 calc R U P B 1
C34 C -0.162(2) 0.101(2) 0.4672(19) 0.114(4) Uani 0.522(3) 1 d D . P B 1
H34A H -0.082808 0.038639 0.475190 0.171 Uiso 0.522(3) 1 calc R U P B 1
H34B H -0.239592 0.064461 0.492086 0.171 Uiso 0.522(3) 1 calc R U P B 1
H34C H -0.166791 0.147967 0.509751 0.171 Uiso 0.522(3) 1 calc R U P B 1
I2 I -0.17134(10) 0.09543(10) 0.42163(9) 0.0601(4) Uani 0.478(3) 1 d . . P B 2
O3 O -0.0441(8) 1.1896(6) 0.0478(7) 0.0704(19) Uani 0.662(3) 1 d D . P A 2
C12 C 0.114(3) 1.0038(12) 0.068(3) 0.064(6) Uani 0.662(3) 1 d D . P A 2
H12 H 0.170129 1.041535 0.005510 0.077 Uiso 0.662(3) 1 calc R U P A 2
C13 C -0.0002(16) 1.0684(9) 0.0975(16) 0.058(4) Uani 0.662(3) 1 d D . P A 2
C14 C -0.0862(13) 1.0191(11) 0.1874(17) 0.066(4) Uani 0.662(3) 1 d D . P A 2
H14 H -0.165670 1.066972 0.208122 0.079 Uiso 0.662(3) 1 calc R U P A 2
C15 C -0.0570(14) 0.8989(11) 0.2482(16) 0.064(4) Uani 0.662(3) 1 d D . P A 2
H15 H -0.118330 0.862119 0.307229 0.077 Uiso 0.662(3) 1 calc R U P A 2
C28 C -0.010(3) 0.2604(19) 0.417(2) 0.046(5) Uani 0.478(3) 1 d D . P B 2
H28 H -0.013814 0.213644 0.490595 0.056 Uiso 0.478(3) 1 calc R U P B 2
C29 C -0.059(2) 0.2305(18) 0.356(2) 0.055(5) Uani 0.478(3) 1 d D . P B 2
C30 C -0.042(2) 0.292(2) 0.246(2) 0.057(5) Uani 0.478(3) 1 d D . P B 2
H30 H -0.074403 0.267830 0.202061 0.068 Uiso 0.478(3) 1 calc R U P B 2
C31 C 0.023(4) 0.386(3) 0.1979(19) 0.052(6) Uani 0.478(3) 1 d D . P B 2
H31 H 0.040125 0.422598 0.122304 0.062 Uiso 0.478(3) 1 calc R U P B 2
C33 C 0.0526(15) 1.2435(14) -0.0412(14) 0.0704(19) Uani 0.662(3) 1 d D . P A 2
H33A H 0.056292 1.220366 -0.101407 0.106 Uiso 0.662(3) 1 calc R U P A 2
H33B H 0.138838 1.216625 -0.019422 0.106 Uiso 0.662(3) 1 calc R U P A 2
H33C H 0.027691 1.329754 -0.062866 0.106 Uiso 0.662(3) 1 calc R U P A 2
S1 S 0.4361(7) 1.0829(7) -0.1119(6) 0.230(3) Uiso 1 1 d . . . . .
N5 N 0.3970(15) 1.0267(14) -0.2962(13) 0.179(5) Uiso 1 1 d . . . . .
C35 C 0.3984(18) 1.0327(17) -0.2004(16) 0.172(6) Uiso 1 1 d . . . . .
O5 O 0.3198(11) 0.1048(12) 0.2981(13) 0.142(4) Uani 0.75 1 d . . P . .
H5A H 0.399859 0.076851 0.283125 0.214 Uiso 0.75 1 calc R U P . .
C37 C 0.2492(11) 0.0642(10) 0.2595(10) 0.081(3) Uani 0.75 1 d . . P . .
H37A H 0.260963 0.102424 0.181611 0.122 Uiso 0.75 1 calc R U P . .
H37B H 0.156305 0.081999 0.290009 0.122 Uiso 0.75 1 calc R U P . .
H37C H 0.278640 -0.021537 0.278731 0.122 Uiso 0.75 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.909(4) . ?
Fe1 O2 1.920(5) . ?
Fe1 N1 2.161(5) . ?
Fe1 N2 2.124(5) . ?
Fe1 N3 2.169(5) . ?
Fe1 N4 2.115(5) . ?
O1 C16 1.338(8) . ?
O2 C32 1.323(8) . ?
N1 C1 1.309(8) . ?
N1 C9 1.373(8) . ?
N2 C8 1.420(8) . ?
N2 C10 1.325(8) . ?
N3 C17 1.317(8) . ?
N3 C25 1.355(8) . ?
N4 C24 1.431(8) . ?
N4 C26 1.319(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.424(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(10) . ?
C4 C5 1.429(10) . ?
C4 C9 1.418(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(9) . ?
C8 C9 1.420(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(10) . ?
C11 C16 1.394(10) . ?
C11 C12A 1.455(17) . ?
C11 C12 1.453(13) . ?
C16 C15A 1.414(17) . ?
C16 C15 1.417(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.350(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.421(11) . ?
C20 C21 1.428(11) . ?
C20 C25 1.408(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.336(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(9) . ?
C24 C25 1.408(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(9) . ?
C27 C32 1.398(10) . ?
C27 C28A 1.432(14) . ?
C27 C28 1.438(14) . ?
C32 C31A 1.437(15) . ?
C32 C31 1.433(15) . ?
I1 C13A 2.12(3) . ?
O4 C29A 1.38(2) . ?
O4 C34 1.450(18) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.34(2) . ?
C13A C14A 1.38(2) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.389(18) . ?
C15A H15A 0.9500 . ?
C28A H28A 0.9500 . ?
C28A C29A 1.320(15) . ?
C29A C30A 1.392(17) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.396(16) . ?
C31A H31A 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
I2 C29 2.12(2) . ?
O3 C13 1.396(10) . ?
O3 C33 1.454(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.335(16) . ?
C13 C14 1.375(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(14) . ?
C15 H15 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.326(16) . ?
C29 C30 1.392(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(16) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
S1 C35 1.77(2) . ?
N5 C35 1.37(2) . ?
O5 H5A 0.8400 . ?
O5 C37 1.335(15) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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 96.7(2) . . ?
O1 Fe1 N1 164.9(2) . . ?
O1 Fe1 N2 88.4(2) . . ?
O1 Fe1 N3 89.4(2) . . ?
O1 Fe1 N4 100.34(19) . . ?
O2 Fe1 N1 87.73(19) . . ?
O2 Fe1 N2 104.4(2) . . ?
O2 Fe1 N3 163.9(2) . . ?
O2 Fe1 N4 87.59(19) . . ?
N1 Fe1 N3 90.21(19) . . ?
N2 Fe1 N1 76.45(19) . . ?
N2 Fe1 N3 90.6(2) . . ?
N4 Fe1 N1 94.27(19) . . ?
N4 Fe1 N2 164.33(19) . . ?
N4 Fe1 N3 76.69(19) . . ?
C16 O1 Fe1 133.3(4) . . ?
C32 O2 Fe1 133.7(4) . . ?
C1 N1 Fe1 125.7(4) . . ?
C1 N1 C9 119.3(5) . . ?
C9 N1 Fe1 115.0(4) . . ?
C8 N2 Fe1 116.1(4) . . ?
C10 N2 Fe1 123.9(5) . . ?
C10 N2 C8 120.0(6) . . ?
C17 N3 Fe1 125.2(5) . . ?
C17 N3 C25 120.0(6) . . ?
C25 N3 Fe1 114.3(4) . . ?
C24 N4 Fe1 115.3(4) . . ?
C26 N4 Fe1 124.6(4) . . ?
C26 N4 C24 120.0(5) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(6) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.3(7) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 124.5(7) . . ?
C3 C4 C9 118.4(6) . . ?
C9 C4 C5 117.1(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(7) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(7) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.3(7) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 N2 127.1(6) . . ?
C7 C8 C9 118.4(6) . . ?
C9 C8 N2 114.5(5) . . ?
N1 C9 C4 120.7(6) . . ?
N1 C9 C8 117.8(5) . . ?
C4 C9 C8 121.5(6) . . ?
N2 C10 H10 117.0 . . ?
N2 C10 C11 126.0(6) . . ?
C11 C10 H10 117.0 . . ?
C10 C11 C12A 108.6(14) . . ?
C10 C11 C12 120.5(9) . . ?
C16 C11 C10 126.2(6) . . ?
C16 C11 C12A 125.1(15) . . ?
C16 C11 C12 113.2(9) . . ?
O1 C16 C11 122.0(6) . . ?
O1 C16 C15A 124.6(14) . . ?
O1 C16 C15 113.7(8) . . ?
C11 C16 C15A 112.9(13) . . ?
C11 C16 C15 124.0(9) . . ?
N3 C17 H17 118.5 . . ?
N3 C17 C18 123.0(7) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 118.9(7) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(7) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 124.3(7) . . ?
C25 C20 C19 118.0(7) . . ?
C25 C20 C21 117.7(7) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(7) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 118.6 . . ?
C21 C22 C23 122.7(7) . . ?
C23 C22 H22 118.6 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.1(7) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 N4 126.1(6) . . ?
C23 C24 C25 119.1(6) . . ?
C25 C24 N4 114.7(5) . . ?
N3 C25 C20 120.4(6) . . ?
N3 C25 C24 118.6(6) . . ?
C20 C25 C24 121.1(6) . . ?
N4 C26 H26 116.7 . . ?
N4 C26 C27 126.6(6) . . ?
C27 C26 H26 116.7 . . ?
C26 C27 C28A 120.6(12) . . ?
C26 C27 C28 113.5(11) . . ?
C32 C27 C26 124.3(6) . . ?
C32 C27 C28A 114.5(11) . . ?
C32 C27 C28 121.9(11) . . ?
O2 C32 C27 122.8(6) . . ?
O2 C32 C31A 114.3(12) . . ?
O2 C32 C31 121.2(12) . . ?
C27 C32 C31A 122.5(12) . . ?
C27 C32 C31 115.8(11) . . ?
C29A O4 C34 104.7(18) . . ?
C11 C12A H12A 121.5 . . ?
C13A C12A C11 117.0(19) . . ?
C13A C12A H12A 121.5 . . ?
C12A C13A I1 118(2) . . ?
C12A C13A C14A 120.8(18) . . ?
C14A C13A I1 120.8(18) . . ?
C13A C14A H14A 119.4 . . ?
C13A C14A C15A 121.1(19) . . ?
C15A C14A H14A 119.4 . . ?
C16 C15A H15A 118.8 . . ?
C14A C15A C16 122(2) . . ?
C14A C15A H15A 118.8 . . ?
C27 C28A H28A 118.0 . . ?
C29A C28A C27 124.0(16) . . ?
C29A C28A H28A 118.0 . . ?
O4 C29A C30A 105.7(19) . . ?
C28A C29A O4 134(2) . . ?
C28A C29A C30A 120.5(14) . . ?
C29A C30A H30A 119.9 . . ?
C29A C30A C31A 120.3(14) . . ?
C31A C30A H30A 119.9 . . ?
C32 C31A H31A 121.3 . . ?
C30A C31A C32 117.4(15) . . ?
C30A C31A H31A 121.3 . . ?
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 . . ?
C13 O3 C33 112.1(11) . . ?
C11 C12 H12 118.2 . . ?
C13 C12 C11 123.6(12) . . ?
C13 C12 H12 118.2 . . ?
C12 C13 O3 126.6(13) . . ?
C12 C13 C14 121.1(10) . . ?
C14 C13 O3 112.3(12) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(11) . . ?
C15 C14 H14 119.9 . . ?
C16 C15 H15 121.1 . . ?
C14 C15 C16 117.7(11) . . ?
C14 C15 H15 121.1 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(16) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 I2 121.5(15) . . ?
C28 C29 C30 119.6(15) . . ?
C30 C29 I2 118.8(13) . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.8(15) . . ?
C31 C30 H30 119.1 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.1(16) . . ?
C30 C31 H31 120.0 . . ?
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 . . ?
N5 C35 S1 157.4(17) . . ?
C37 O5 H5A 109.5 . . ?
O5 C37 H37A 109.5 . . ?
O5 C37 H37B 109.5 . . ?
O5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C16 C11 -1.8(11) . . . . ?
Fe1 O1 C16 C15A -173(2) . . . . ?
Fe1 O1 C16 C15 171.4(11) . . . . ?
Fe1 O2 C32 C27 6.7(9) . . . . ?
Fe1 O2 C32 C31A 179.5(17) . . . . ?
Fe1 O2 C32 C31 -167.0(19) . . . . ?
Fe1 N1 C1 C2 178.3(5) . . . . ?
Fe1 N1 C9 C4 -179.1(5) . . . . ?
Fe1 N1 C9 C8 -0.5(7) . . . . ?
Fe1 N2 C8 C7 -176.7(6) . . . . ?
Fe1 N2 C8 C9 4.2(7) . . . . ?
Fe1 N2 C10 C11 3.4(10) . . . . ?
Fe1 N3 C17 C18 173.5(5) . . . . ?
Fe1 N3 C25 C20 -173.8(4) . . . . ?
Fe1 N3 C25 C24 5.7(7) . . . . ?
Fe1 N4 C24 C23 177.3(5) . . . . ?
Fe1 N4 C24 C25 -2.2(6) . . . . ?
Fe1 N4 C26 C27 6.0(9) . . . . ?
O1 C16 C15A C14A -179(2) . . . . ?
O1 C16 C15 C14 -179.8(14) . . . . ?
O2 C32 C31A C30A -177(2) . . . . ?
O2 C32 C31 C30 -179(2) . . . . ?
N1 C1 C2 C3 0.3(10) . . . . ?
N2 C8 C9 N1 -2.4(9) . . . . ?
N2 C8 C9 C4 176.2(6) . . . . ?
N2 C10 C11 C16 -0.9(13) . . . . ?
N2 C10 C11 C12A 176(4) . . . . ?
N2 C10 C11 C12 -178(2) . . . . ?
N3 C17 C18 C19 -2.5(11) . . . . ?
N4 C24 C25 N3 -2.4(8) . . . . ?
N4 C24 C25 C20 177.1(5) . . . . ?
N4 C26 C27 C32 -4.4(10) . . . . ?
N4 C26 C27 C28A -175.5(14) . . . . ?
N4 C26 C27 C28 170.0(14) . . . . ?
C1 N1 C9 C4 -0.9(9) . . . . ?
C1 N1 C9 C8 177.8(6) . . . . ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C2 C3 C4 C5 179.5(7) . . . . ?
C2 C3 C4 C9 -0.1(10) . . . . ?
C3 C4 C5 C6 -179.6(7) . . . . ?
C3 C4 C9 N1 0.7(9) . . . . ?
C3 C4 C9 C8 -177.8(6) . . . . ?
C4 C5 C6 C7 -2.0(12) . . . . ?
C5 C4 C9 N1 -178.9(6) . . . . ?
C5 C4 C9 C8 2.5(9) . . . . ?
C5 C6 C7 C8 1.5(13) . . . . ?
C6 C7 C8 N2 -178.2(7) . . . . ?
C6 C7 C8 C9 1.0(11) . . . . ?
C7 C8 C9 N1 178.4(6) . . . . ?
C7 C8 C9 C4 -3.0(10) . . . . ?
C8 N2 C10 C11 -176.4(7) . . . . ?
C9 N1 C1 C2 0.3(10) . . . . ?
C9 C4 C5 C6 0.0(10) . . . . ?
C10 N2 C8 C7 3.2(11) . . . . ?
C10 N2 C8 C9 -175.9(6) . . . . ?
C10 C11 C16 O1 -0.2(12) . . . . ?
C10 C11 C16 C15A 172(2) . . . . ?
C10 C11 C16 C15 -172.8(12) . . . . ?
C10 C11 C12A C13A -177(6) . . . . ?
C10 C11 C12 C13 176(3) . . . . ?
C11 C16 C15A C14A 9(4) . . . . ?
C11 C16 C15 C14 -7(2) . . . . ?
C11 C12A C13A I1 -169(5) . . . . ?
C11 C12A C13A C14A 1(10) . . . . ?
C11 C12 C13 O3 176(3) . . . . ?
C11 C12 C13 C14 0(5) . . . . ?
C16 C11 C12A C13A -1(10) . . . . ?
C16 C11 C12 C13 -1(5) . . . . ?
C17 N3 C25 C20 -1.3(9) . . . . ?
C17 N3 C25 C24 178.2(6) . . . . ?
C17 C18 C19 C20 2.6(11) . . . . ?
C18 C19 C20 C21 177.6(7) . . . . ?
C18 C19 C20 C25 -2.2(10) . . . . ?
C19 C20 C21 C22 179.2(7) . . . . ?
C19 C20 C25 N3 1.4(9) . . . . ?
C19 C20 C25 C24 -178.0(6) . . . . ?
C20 C21 C22 C23 0.0(12) . . . . ?
C21 C20 C25 N3 -178.3(6) . . . . ?
C21 C20 C25 C24 2.2(9) . . . . ?
C21 C22 C23 C24 -0.2(11) . . . . ?
C22 C23 C24 N4 -178.0(6) . . . . ?
C22 C23 C24 C25 1.4(9) . . . . ?
C23 C24 C25 N3 178.1(5) . . . . ?
C23 C24 C25 C20 -2.4(9) . . . . ?
C24 N4 C26 C27 -176.6(6) . . . . ?
C25 N3 C17 C18 1.8(10) . . . . ?
C25 C20 C21 C22 -1.0(10) . . . . ?
C26 N4 C24 C23 -0.3(9) . . . . ?
C26 N4 C24 C25 -179.8(5) . . . . ?
C26 C27 C32 O2 -2.1(10) . . . . ?
C26 C27 C32 C31A -174.3(19) . . . . ?
C26 C27 C32 C31 171.9(19) . . . . ?
C26 C27 C28A C29A -179.1(18) . . . . ?
C26 C27 C28 C29 -179.4(19) . . . . ?
C27 C32 C31A C30A -5(4) . . . . ?
C27 C32 C31 C30 7(4) . . . . ?
C27 C28A C29A O4 171(2) . . . . ?
C27 C28A C29A C30A -8(3) . . . . ?
C27 C28 C29 I2 -170.9(17) . . . . ?
C27 C28 C29 C30 7(3) . . . . ?
C32 C27 C28A C29A 9(3) . . . . ?
C32 C27 C28 C29 -5(3) . . . . ?
I1 C13A C14A C15A 174(3) . . . . ?
O4 C29A C30A C31A -179(3) . . . . ?
C12A C11 C16 O1 -176(5) . . . . ?
C12A C11 C16 C15A -4(5) . . . . ?
C12A C13A C14A C15A 4(7) . . . . ?
C13A C14A C15A C16 -10(5) . . . . ?
C28A C27 C32 O2 169.5(13) . . . . ?
C28A C27 C32 C31A -3(2) . . . . ?
C28A C29A C30A C31A -1(4) . . . . ?
C29A C30A C31A C32 6(4) . . . . ?
C34 O4 C29A C28A -6(3) . . . . ?
C34 O4 C29A C30A 172.5(18) . . . . ?
I2 C29 C30 C31 176(2) . . . . ?
O3 C13 C14 C15 -178.9(17) . . . . ?
C12 C11 C16 O1 177(2) . . . . ?
C12 C11 C16 C15 5(3) . . . . ?
C12 C13 C14 C15 -2(4) . . . . ?
C13 C14 C15 C16 5(3) . . . . ?
C28 C27 C32 O2 -176.1(15) . . . . ?
C28 C27 C32 C31 -2(2) . . . . ?
C28 C29 C30 C31 -2(4) . . . . ?
C29 C30 C31 C32 -5(4) . . . . ?
C33 O3 C13 C12 -2(3) . . . . ?
C33 O3 C13 C14 174.6(15) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 26 electrons were 
found in a volume of 62Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.3[H2O] per Asymmetric Unit 
which account for 26 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 61.7 26.4 '2.6 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
####################################################################### 
# 
# 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_rdt135c-280k
_database_code_depnum_ccdc_archive 'CCDC 2281923'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32.93 H22.79 Fe I1.07 N4 O2.93, C F3 O3 S, C H4 O'
_chemical_formula_sum            'C34.93 H26.79 F3 Fe I1.07 N4 O6.93 S'
_chemical_formula_weight         894.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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                   11.9334(2)
_cell_length_b                   12.6849(2)
_cell_length_c                   13.1443(4)
_cell_angle_alpha                71.125(2)
_cell_angle_beta                 86.434(2)
_cell_angle_gamma                67.786(2)
_cell_volume                     1738.87(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16052
_cell_measurement_temperature    280.00(10)
_cell_measurement_theta_max      68.3610
_cell_measurement_theta_min      3.5290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.119
_exptl_absorpt_correction_T_max  0.358
_exptl_absorpt_correction_T_min  0.044
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             891
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -5 0 0.1585
1 0 0 0.1274
0 1 0 0.1939
-5 1 0 0.1360
0 1 5 0.0520
5 4 3 0.2228
0 -1 -5 0.0870
1 0 -5 0.0934
-4 0 5 0.0882
0 3 5 0.0988
0 0 1 0.0375

_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.139
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27210
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.459
_diffrn_reflns_theta_min         3.562
_diffrn_ambient_temperature      280.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_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   -105.00 -55.00   0.50    0.25    --  -40.91-160.00 -15.00  100
  2  ω   -110.00 -26.00   0.50    0.25    --  -40.91 160.00  15.00  168
  3  ω    -84.00   0.00   0.50    0.25    --  -40.91 117.00-136.00  168
  4  ω      0.00  84.00   0.50    0.25    --   40.91-117.00 136.00  168
  5  ω     55.00 105.00   0.50    0.25    --   40.91 160.00  15.00  100
  6  ω     26.00 111.00   0.50    0.25    --   40.91-160.00 -15.00  170
  7  ω     32.00 109.00   0.50    0.95    --   96.59-117.00 136.00  154
  8  ω     32.00 135.00   0.50    0.95    --   96.59-160.00 -15.00  206
  9  ω     81.00 157.00   0.50    0.95    --   96.59 117.00-136.00  152
 10  ω     54.00 157.00   0.50    0.95    --   96.59 160.00  15.00  206
 11  ω   -104.00 -25.00   0.50    0.25    --  -40.91 -50.00 -30.00  158
 12  ω    -57.00  22.00   0.50    0.25    --  -40.91  50.00   0.00  158
 13  ω   -105.00 -29.00   0.50    0.25    --  -40.91 -37.00  60.00  152
 14  ω   -109.00 -32.00   0.50    0.25    --  -40.91 -25.00  90.00  154
 15  ω     29.00 105.00   0.50    0.25    --   40.91  37.00-150.00  152
 16  ω    -27.00  50.00   0.50    0.25    --   40.91 -25.00 -30.00  154
 17  ω     15.00  42.00   0.50    0.25    --   40.91  81.00-161.59   54
 18  ω     16.00  42.00   0.50    0.25    --   40.91  78.00  -3.88   52
 19  ω     16.00  42.00   0.50    0.25    --   40.91  78.00 -27.04   52
 20  ω    -13.00  77.00   0.50    0.25    --   40.91-104.00  90.00  180
 21  ω    -23.00  53.00   0.50    0.25    --   40.91 -37.00-180.00  152
 22  ω     16.00  42.00   0.50    0.25    --   40.91  79.00  27.59   52
 23  ω     29.00 105.00   0.50    0.25    --   40.91  37.00-180.00  152
 24  ω     31.00 106.00   0.50    0.95    --   96.59 -33.00 -30.00  150
 25  ω     31.00 124.00   0.50    0.95    --   96.59 -86.00 -30.00  186
 26  ω     29.00 105.00   0.50    0.95    --   96.59 -25.00 -90.00  152
 27  ω     33.00 118.00   0.50    0.95    --   96.59 -68.00 150.00  170
 28  ω     27.00 105.00   0.50    0.95    --   96.59 -96.00 150.00  156
 29  ω     34.00 110.00   0.50    0.95    --   96.59 -42.00  60.00  152
 30  ω     84.00 157.00   0.50    0.95    --   96.59  42.00-150.00  146
 31  ω     87.00 157.00   0.50    0.95    --   96.59  33.00 -60.00  140
 32  ω     33.00 126.00   0.50    0.95    --   96.59-144.00-150.00  186
 33  ω     33.00 118.00   0.50    0.95    --   96.59 -68.00 -30.00  170
 34  ω     33.00 126.00   0.50    0.95    --   96.59-144.00 120.00  186
 35  ω     34.00 110.00   0.50    0.95    --   96.59 -42.00 150.00  152
 36  ω     32.00 109.00   0.50    0.95    --   96.59-117.00 -30.00  154
 37  ω     81.00 157.00   0.50    0.95    --   96.59  50.00-120.00  152
 38  ω     34.00 110.00   0.50    0.95    --   96.59 -42.00 -30.00  152
 39  ω     84.00 157.00   0.50    0.95    --   96.59  42.00-180.00  146
 40  ω     87.00 157.00   0.50    0.95    --   96.59  33.00  60.00  140
 41  ω     27.00 105.00   0.50    0.95    --   96.59 -96.00 -60.00  156
 42  ω     83.00 157.00   0.50    0.95    --   96.59  77.00  90.00  148
 43  ω     84.00 157.00   0.50    0.95    --   96.59  96.00 -30.00  146
 44  ω     33.00 115.00   0.50    0.95    --   96.59 -59.00 -90.00  164
 45  ω     33.00 126.00   0.50    0.95    --   96.59-144.00 -60.00  186
 46  ω     84.00 157.00   0.50    0.95    --   96.59  42.00 150.00  146
 47  ω   -104.00 -21.00   0.50    0.25    --  -40.91 -63.00-150.00  166
 48  ω   -104.00 -21.00   0.50    0.25    --  -40.91 -63.00  30.00  166
 49  ω   -105.00 -29.00   0.50    0.25    --  -40.91 -37.00-120.00  152
 50  ω    -50.00  27.00   0.50    0.25    --  -40.91  25.00-120.00  154
 51  ω     16.00  42.00   0.50    0.25    --   40.91  78.00 145.14   52
 52  ω     15.00  42.00   0.50    0.25    --   40.91  77.00-121.29   54
 53  ω     16.00  42.00   0.50    0.25    --   40.91  80.00-176.12   52
 54  ω     21.00 105.00   0.50    0.25    --   40.91  62.00-102.68  168
 55  ω     15.00  42.00   0.50    0.25    --   40.91  82.00 -69.17   54
 56  ω     25.00 104.00   0.50    0.25    --   40.91  50.00   0.00  158
 57  ω     16.00  42.00   0.50    0.25    --   40.91  79.00  70.39   52
 58  ω     16.00  42.00   0.50    0.25    --   40.91  79.00  60.35   52
 59  ω     16.00  42.00   0.50    0.25    --   40.91  76.00 114.71   52
 60  ω     16.00  42.00   0.50    0.25    --   40.91  76.00 -74.63   52
;
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5670
_reflns_number_total             6347
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6347
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.079
_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)+(0.0823P)²+3.1525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1850
_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
 C33-O3
 1.5 with sigma of 0.02
 C13-O3
 1.38 with sigma of 0.02
 O3-C33
 1.42 with sigma of 0.02
 O4-C34
 1.42 with sigma of 0.02
 O4-C29A
 1.38 with sigma of 0.02
 C34-O4
 1.42 with sigma of 0.02
 I1-C13 \\sim I1-C13A
 with sigma of 0.02
 C16-C15 \\sim C16-C15A
 with sigma of 0.02
 C11-C12 \\sim C11-C12A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-O3 \\sim C13A-O3
 with sigma of 0.02
 I1-C12 \\sim I1-C12A
 with sigma of 0.04
 I1-C14 \\sim I1-C14A
 with sigma of 0.04
 C16-C14 \\sim C16-C14A
 with sigma of 0.04
 C11-C13 \\sim C11-C13A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C12-O3 \\sim C12A-O3
 with sigma of 0.04
 C15-C13 \\sim C15A-C13A
 with sigma of 0.04
 C14-O3 \\sim C14A-O3
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O3 \\sim C33: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uiso(O3) = Uiso(C33)
4. Rigid body (RIGU) restrains
 O3, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C16, C11, C12A, C15A, C13A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C11, C12, C13, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, C32, C31A, C30A, C29A, C28A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: I2(0.59) O3(0.52) C12A(0.52) H12A(0.52) C33(0.52) H33A(0.52)
 H33B(0.52) H33C(0.52) C15A(0.52) H15A(0.52) C13A(0.52) C14A(0.52) H14A(0.52)
 I1(0.48) O4(0.41) C12(0.48) H12(0.48) C13(0.48) C14(0.48) H14(0.48) C15(0.48)
 H15(0.48) C34(0.41) H34A(0.41) H34B(0.41) H34C(0.41)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C23(H23), C3(H3), C7(H7), C5(H5), C2(H2), C22(H22), C19(H19),
 C10(H10), C21(H21), C18(H18), C26(H26), C17(H17), C12A(H12A), C15A(H15A),
 C14A(H14A), C12(H12), C14(H14), C15(H15), C28A(H28A), C30A(H30A), C31A(H31A)
6.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
6.c Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_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
Fe1 Fe 0.39961(6) 0.27514(6) 0.53811(6) 0.0446(2) Uani 1 1 d . . . . .
O2 O 0.5527(3) 0.1752(3) 0.6165(3) 0.0608(9) Uani 1 1 d . . . . .
O1 O 0.4632(3) 0.3113(3) 0.4006(3) 0.0609(9) Uani 1 1 d . . . . .
N3 N 0.2294(4) 0.4125(4) 0.4695(3) 0.0491(9) Uani 1 1 d . . . . .
N4 N 0.4035(3) 0.4188(3) 0.5805(3) 0.0458(8) Uani 1 1 d . . . . .
N1 N 0.3086(4) 0.2148(4) 0.6764(3) 0.0498(9) Uani 1 1 d . . . . .
N2 N 0.3573(3) 0.1434(3) 0.5048(3) 0.0456(9) Uani 1 1 d . . . . .
C9 C 0.2706(4) 0.1259(4) 0.6759(4) 0.0499(11) Uani 1 1 d . . . . .
C16 C 0.4748(4) 0.2664(5) 0.3221(4) 0.0545(11) Uani 1 1 d D . . . .
C11 C 0.4401(4) 0.1692(5) 0.3286(4) 0.0535(11) Uani 1 1 d D . . . .
C20 C 0.1095(5) 0.6267(5) 0.4274(5) 0.0571(12) Uani 1 1 d . . . . .
C8 C 0.2944(4) 0.0869(4) 0.5848(4) 0.0482(11) Uani 1 1 d . . . . .
C25 C 0.2134(4) 0.5228(4) 0.4775(4) 0.0470(10) Uani 1 1 d . . . . .
C1 C 0.2856(5) 0.2548(6) 0.7607(5) 0.0635(14) Uani 1 1 d . . . . .
H1 H 0.310352 0.316076 0.760871 0.076 Uiso 1 1 calc R U . . .
C27 C 0.5893(4) 0.3048(5) 0.6970(4) 0.0517(11) Uani 1 1 d . . . . .
C6 C 0.1939(7) -0.0503(6) 0.6672(6) 0.0751(17) Uani 1 1 d . . . . .
H6 H 0.169416 -0.110744 0.664240 0.090 Uiso 1 1 calc R U . . .
C23 C 0.2908(5) 0.6389(5) 0.5462(5) 0.0595(13) Uani 1 1 d . . . . .
H23 H 0.349997 0.645439 0.583781 0.071 Uiso 1 1 calc R U . . .
C3 C 0.1895(6) 0.1211(6) 0.8482(5) 0.0711(16) Uani 1 1 d . . . . .
H3 H 0.150482 0.089533 0.906684 0.085 Uiso 1 1 calc R U . . .
C7 C 0.2544(5) -0.0007(5) 0.5807(5) 0.0641(14) Uani 1 1 d . . . . .
H7 H 0.267298 -0.026912 0.520958 0.077 Uiso 1 1 calc R U . . .
C5 C 0.1703(6) -0.0128(6) 0.7548(6) 0.0726(17) Uani 1 1 d . . . . .
H5 H 0.128845 -0.046093 0.810039 0.087 Uiso 1 1 calc R U . . .
C2 C 0.2270(6) 0.2098(6) 0.8476(5) 0.0727(16) Uani 1 1 d . . . . .
H2 H 0.213299 0.239846 0.905006 0.087 Uiso 1 1 calc R U . . .
C22 C 0.1862(5) 0.7404(5) 0.4972(5) 0.0657(15) Uani 1 1 d . . . . .
H22 H 0.177609 0.813969 0.503588 0.079 Uiso 1 1 calc R U . . .
C19 C 0.0254(5) 0.6123(5) 0.3679(5) 0.0682(15) Uani 1 1 d . . . . .
H19 H -0.043547 0.678515 0.333479 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3847(4) 0.1134(4) 0.4176(4) 0.0497(11) Uani 1 1 d . . . . .
H10 H 0.366249 0.049986 0.413157 0.060 Uiso 1 1 calc R U . . .
C21 C 0.0964(6) 0.7360(5) 0.4408(5) 0.0690(15) Uani 1 1 d . . . . .
H21 H 0.027495 0.804724 0.411532 0.083 Uiso 1 1 calc R U . . .
C32 C 0.6179(4) 0.1924(5) 0.6825(4) 0.0521(11) Uani 1 1 d . . . . .
C18 C 0.0435(5) 0.5037(6) 0.3604(6) 0.0717(16) Uani 1 1 d . . . . .
H18 H -0.012575 0.494789 0.321123 0.086 Uiso 1 1 calc R U . . .
C4 C 0.2090(5) 0.0771(5) 0.7616(4) 0.0571(12) Uani 1 1 d . . . . .
C26 C 0.4872(4) 0.4113(4) 0.6446(4) 0.0504(11) Uani 1 1 d . . . . .
H26 H 0.479760 0.481537 0.657367 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3039(4) 0.5288(4) 0.5372(4) 0.0467(10) Uani 1 1 d . . . . .
C17 C 0.1469(5) 0.4050(5) 0.4119(5) 0.0597(13) Uani 1 1 d . . . . .
H17 H 0.158762 0.330595 0.405743 0.072 Uiso 1 1 calc R U . . .
I2 I 0.86218(6) 0.23813(8) 0.94193(6) 0.0776(3) Uani 0.59 1 d . . P A 1
O3 O 0.5147(12) 0.1010(12) 0.0787(12) 0.109(3) Uiso 0.52 1 d D U P B 1
C12A C 0.453(5) 0.117(4) 0.246(2) 0.056(5) Uani 0.52 1 d D . P B 1
H12A H 0.429684 0.052999 0.254872 0.068 Uiso 0.52 1 calc R U P B 1
C33 C 0.565(2) 0.1522(19) -0.0162(15) 0.109(3) Uiso 0.52 1 d D U P B 1
H33A H 0.591815 0.097313 -0.056738 0.164 Uiso 0.52 1 calc R U P B 1
H33B H 0.631801 0.167677 0.002814 0.164 Uiso 0.52 1 calc R U P B 1
H33C H 0.503653 0.226412 -0.059135 0.164 Uiso 0.52 1 calc R U P B 1
C15A C 0.521(4) 0.308(3) 0.2229(19) 0.070(7) Uani 0.52 1 d D . P B 1
H15A H 0.542399 0.373792 0.210913 0.084 Uiso 0.52 1 calc R U P B 1
C13A C 0.501(4) 0.162(4) 0.1533(19) 0.063(6) Uani 0.52 1 d D . P B 1
C14A C 0.537(3) 0.258(3) 0.1428(16) 0.064(6) Uani 0.52 1 d D . P B 1
H14A H 0.573011 0.287280 0.080766 0.077 Uiso 0.52 1 calc R U P B 1
I1 I 0.52803(9) 0.12221(11) 0.01529(9) 0.0812(3) Uani 0.48 1 d . . P B 2
O4 O 0.8668(10) 0.2126(10) 0.8876(10) 0.078(3) Uiso 0.41 1 d D . P A 2
C12 C 0.463(5) 0.133(4) 0.236(3) 0.061(6) Uani 0.48 1 d D . P B 2
H12 H 0.444003 0.069018 0.234909 0.073 Uiso 0.48 1 calc R U P B 2
C13 C 0.512(4) 0.186(4) 0.150(2) 0.066(7) Uani 0.48 1 d D . P B 2
C14 C 0.550(5) 0.279(4) 0.147(2) 0.078(9) Uani 0.48 1 d D . P B 2
H14 H 0.588525 0.311165 0.089014 0.094 Uiso 0.48 1 calc R U P B 2
C15 C 0.528(4) 0.321(3) 0.233(2) 0.063(5) Uani 0.48 1 d D . P B 2
H15 H 0.548627 0.385594 0.232450 0.076 Uiso 0.48 1 calc R U P B 2
C34 C 0.843(2) 0.3192(18) 0.906(2) 0.105(7) Uiso 0.41 1 d D . P A 2
H34A H 0.828847 0.382960 0.838817 0.157 Uiso 0.41 1 calc R U P A 2
H34B H 0.910735 0.312718 0.946745 0.157 Uiso 0.41 1 calc R U P A 2
H34C H 0.771925 0.336439 0.946547 0.157 Uiso 0.41 1 calc R U P A 2
S1 S 0.03672(13) 0.23978(14) 0.24303(12) 0.0652(4) Uani 1 1 d . . . . .
F2 F 0.0381(5) 0.3705(5) 0.0437(4) 0.1165(17) Uani 1 1 d . . . . .
F1 F 0.1563(6) 0.3772(6) 0.1556(5) 0.132(2) Uani 1 1 d . . . . .
F3 F 0.2047(4) 0.2230(6) 0.1076(4) 0.1177(17) Uani 1 1 d . . . . .
O7 O -0.0030(6) 0.1695(6) 0.2015(5) 0.1110(19) Uani 1 1 d . . . . .
O5 O 0.1319(5) 0.1736(5) 0.3285(4) 0.0875(14) Uani 1 1 d . . . . .
O6 O -0.0557(5) 0.3422(6) 0.2606(5) 0.1048(17) Uani 1 1 d . . . . .
C35 C 0.1116(6) 0.3062(6) 0.1325(5) 0.0736(16) Uani 1 1 d . . . . .
O8 O 0.2988(5) 0.5041(5) 0.8032(4) 0.0918(14) Uani 1 1 d . . . . .
H8 H 0.229706 0.548114 0.777018 0.138 Uiso 1 1 calc R U . . .
C36 C 0.3032(11) 0.4844(10) 0.9128(7) 0.121(3) Uani 1 1 d . . . . .
H36A H 0.291393 0.558102 0.925518 0.182 Uiso 1 1 calc R U . . .
H36B H 0.380841 0.424673 0.944925 0.182 Uiso 1 1 calc R U . . .
H36C H 0.240443 0.456588 0.944081 0.182 Uiso 1 1 calc R U . . .
C28A C 0.6659(5) 0.3158(5) 0.7685(5) 0.0623(13) Uani 1 1 d . . . . .
H28A H 0.647505 0.389712 0.778438 0.075 Uiso 1 1 calc R U . . .
C29A C 0.7656(5) 0.2197(6) 0.8226(5) 0.0712(15) Uani 1 1 d D . . . .
C30A C 0.7939(5) 0.1084(6) 0.8069(5) 0.0710(15) Uani 1 1 d . . . . .
H30A H 0.862458 0.042887 0.843082 0.085 Uiso 1 1 calc R U . . .
C31A C 0.7221(5) 0.0956(5) 0.7391(5) 0.0650(14) Uani 1 1 d . . . . .
H31A H 0.742421 0.021011 0.729985 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.909(4) . ?
Fe1 O1 1.900(4) . ?
Fe1 N3 2.124(4) . ?
Fe1 N4 2.087(4) . ?
Fe1 N1 2.134(4) . ?
Fe1 N2 2.092(4) . ?
O2 C32 1.319(6) . ?
O1 C16 1.308(7) . ?
N3 C25 1.377(6) . ?
N3 C17 1.327(6) . ?
N4 C26 1.303(6) . ?
N4 C24 1.414(6) . ?
N1 C9 1.367(6) . ?
N1 C1 1.335(7) . ?
N2 C8 1.416(6) . ?
N2 C10 1.307(7) . ?
C9 C8 1.412(8) . ?
C9 C4 1.409(7) . ?
C16 C11 1.418(8) . ?
C16 C15A 1.402(14) . ?
C16 C15 1.407(14) . ?
C11 C10 1.424(8) . ?
C11 C12A 1.417(13) . ?
C11 C12 1.410(14) . ?
C20 C25 1.419(7) . ?
C20 C19 1.408(8) . ?
C20 C21 1.403(8) . ?
C8 C7 1.381(7) . ?
C25 C24 1.413(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(9) . ?
C27 C32 1.409(7) . ?
C27 C26 1.429(7) . ?
C27 C28A 1.423(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.410(9) . ?
C6 C5 1.359(10) . ?
C23 H23 0.9300 . ?
C23 C22 1.406(8) . ?
C23 C24 1.388(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.357(10) . ?
C3 C4 1.393(9) . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.410(9) . ?
C2 H2 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.368(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.347(9) . ?
C10 H10 0.9300 . ?
C21 H21 0.9300 . ?
C32 C31A 1.406(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(8) . ?
C26 H26 0.9300 . ?
C17 H17 0.9300 . ?
I2 C29A 2.123(6) . ?
O3 C33 1.417(13) . ?
O3 C13A 1.40(3) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.356(15) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15A H15A 0.9300 . ?
C15A C14A 1.365(16) . ?
C13A C14A 1.400(17) . ?
C14A H14A 0.9300 . ?
I1 C13 2.14(2) . ?
O4 C34 1.373(13) . ?
O4 C29A 1.481(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.344(16) . ?
C13 C14 1.401(18) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(17) . ?
C15 H15 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
S1 O7 1.409(5) . ?
S1 O5 1.444(5) . ?
S1 O6 1.427(6) . ?
S1 C35 1.798(7) . ?
F2 C35 1.330(8) . ?
F1 C35 1.323(8) . ?
F3 C35 1.322(9) . ?
O8 H8 0.8200 . ?
O8 C36 1.380(10) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C28A H28A 0.9300 . ?
C28A C29A 1.362(8) . ?
C29A C30A 1.403(10) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.359(9) . ?
C31A H31A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 N3 167.23(15) . . ?
O2 Fe1 N4 89.57(15) . . ?
O2 Fe1 N1 90.19(17) . . ?
O2 Fe1 N2 99.03(15) . . ?
O1 Fe1 O2 95.80(18) . . ?
O1 Fe1 N3 89.03(17) . . ?
O1 Fe1 N4 98.24(16) . . ?
O1 Fe1 N1 166.60(15) . . ?
O1 Fe1 N2 89.65(16) . . ?
N3 Fe1 N1 87.66(16) . . ?
N4 Fe1 N3 78.01(15) . . ?
N4 Fe1 N1 93.77(16) . . ?
N4 Fe1 N2 167.71(15) . . ?
N2 Fe1 N3 92.80(15) . . ?
N2 Fe1 N1 77.55(16) . . ?
C32 O2 Fe1 131.9(3) . . ?
C16 O1 Fe1 132.7(3) . . ?
C25 N3 Fe1 113.8(3) . . ?
C17 N3 Fe1 126.9(3) . . ?
C17 N3 C25 118.9(4) . . ?
C26 N4 Fe1 124.6(3) . . ?
C26 N4 C24 120.2(4) . . ?
C24 N4 Fe1 115.1(3) . . ?
C9 N1 Fe1 114.8(3) . . ?
C1 N1 Fe1 127.0(4) . . ?
C1 N1 C9 118.2(5) . . ?
C8 N2 Fe1 115.0(3) . . ?
C10 N2 Fe1 124.3(3) . . ?
C10 N2 C8 120.8(4) . . ?
N1 C9 C8 116.9(4) . . ?
N1 C9 C4 121.4(5) . . ?
C4 C9 C8 121.7(5) . . ?
O1 C16 C11 122.7(5) . . ?
O1 C16 C15A 125.0(12) . . ?
O1 C16 C15 113.3(14) . . ?
C15A C16 C11 112.3(12) . . ?
C15 C16 C11 123.9(14) . . ?
C16 C11 C10 124.6(5) . . ?
C12A C11 C16 124.2(12) . . ?
C12A C11 C10 111.2(12) . . ?
C12 C11 C16 113.4(13) . . ?
C12 C11 C10 122.0(13) . . ?
C19 C20 C25 117.1(5) . . ?
C21 C20 C25 118.5(5) . . ?
C21 C20 C19 124.3(5) . . ?
C9 C8 N2 115.7(4) . . ?
C7 C8 N2 126.0(5) . . ?
C7 C8 C9 118.3(5) . . ?
N3 C25 C20 121.0(5) . . ?
N3 C25 C24 117.7(4) . . ?
C24 C25 C20 121.2(4) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(6) . . ?
C2 C1 H1 118.4 . . ?
C32 C27 C26 124.7(5) . . ?
C32 C27 C28A 119.0(5) . . ?
C28A C27 C26 116.3(5) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.2(6) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C24 C23 C22 118.7(5) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C8 C7 C6 119.8(6) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(6) . . ?
C4 C5 H5 120.2 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(6) . . ?
C3 C2 H2 120.4 . . ?
C23 C22 H22 118.5 . . ?
C21 C22 C23 123.1(5) . . ?
C21 C22 H22 118.5 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
N2 C10 C11 125.9(4) . . ?
N2 C10 H10 117.1 . . ?
C11 C10 H10 117.1 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(5) . . ?
C22 C21 H21 120.3 . . ?
O2 C32 C27 122.8(4) . . ?
O2 C32 C31A 118.9(5) . . ?
C31A C32 C27 118.3(5) . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.4(6) . . ?
C17 C18 H18 120.3 . . ?
C9 C4 C5 118.4(6) . . ?
C3 C4 C9 117.8(5) . . ?
C3 C4 C5 123.8(6) . . ?
N4 C26 C27 125.8(5) . . ?
N4 C26 H26 117.1 . . ?
C27 C26 H26 117.1 . . ?
C25 C24 N4 114.9(4) . . ?
C23 C24 N4 126.0(5) . . ?
C23 C24 C25 119.1(5) . . ?
N3 C17 C18 122.8(5) . . ?
N3 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C13A O3 C33 111.9(17) . . ?
C11 C12A H12A 120.4 . . ?
C13A C12A C11 119.2(15) . . ?
C13A C12A H12A 120.4 . . ?
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 . . ?
C16 C15A H15A 117.6 . . ?
C14A C15A C16 124.8(15) . . ?
C14A C15A H15A 117.6 . . ?
C12A C13A O3 114.6(19) . . ?
C12A C13A C14A 119.0(13) . . ?
C14A C13A O3 126.4(19) . . ?
C15A C14A C13A 120.5(13) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C34 O4 C29A 111.3(13) . . ?
C11 C12 H12 118.3 . . ?
C13 C12 C11 123.4(17) . . ?
C13 C12 H12 118.3 . . ?
C12 C13 I1 116.3(19) . . ?
C12 C13 C14 121.7(16) . . ?
C14 C13 I1 122.0(16) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(16) . . ?
C15 C14 H14 120.7 . . ?
C16 C15 H15 120.6 . . ?
C14 C15 C16 118.8(18) . . ?
C14 C15 H15 120.6 . . ?
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 . . ?
O7 S1 O5 115.8(4) . . ?
O7 S1 O6 116.2(4) . . ?
O7 S1 C35 102.6(4) . . ?
O5 S1 C35 103.0(3) . . ?
O6 S1 O5 113.6(3) . . ?
O6 S1 C35 102.9(4) . . ?
F2 C35 S1 112.3(5) . . ?
F1 C35 S1 112.2(5) . . ?
F1 C35 F2 107.8(6) . . ?
F3 C35 S1 111.3(5) . . ?
F3 C35 F2 106.9(6) . . ?
F3 C35 F1 106.0(6) . . ?
C36 O8 H8 109.5 . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C28A H28A 119.5 . . ?
C29A C28A C27 121.0(6) . . ?
C29A C28A H28A 119.5 . . ?
C28A C29A I2 118.5(5) . . ?
C28A C29A O4 130.8(7) . . ?
C28A C29A C30A 119.5(5) . . ?
C30A C29A I2 121.7(4) . . ?
C30A C29A O4 109.1(7) . . ?
C29A C30A H30A 119.7 . . ?
C31A C30A C29A 120.6(5) . . ?
C31A C30A H30A 119.7 . . ?
C32 C31A H31A 119.2 . . ?
C30A C31A C32 121.6(6) . . ?
C30A C31A H31A 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O2 C32 C27 -9.1(8) . . . . ?
Fe1 O2 C32 C31A 172.5(4) . . . . ?
Fe1 O1 C16 C11 -1.7(8) . . . . ?
Fe1 O1 C16 C15A 178(2) . . . . ?
Fe1 O1 C16 C15 -179.9(19) . . . . ?
Fe1 N3 C25 C20 174.3(4) . . . . ?
Fe1 N3 C25 C24 -5.7(6) . . . . ?
Fe1 N3 C17 C18 -172.9(5) . . . . ?
Fe1 N4 C26 C27 -0.4(7) . . . . ?
Fe1 N4 C24 C25 3.7(5) . . . . ?
Fe1 N4 C24 C23 -174.3(4) . . . . ?
Fe1 N1 C9 C8 -0.9(5) . . . . ?
Fe1 N1 C9 C4 -179.9(4) . . . . ?
Fe1 N1 C1 C2 -179.4(4) . . . . ?
Fe1 N2 C8 C9 -0.9(5) . . . . ?
Fe1 N2 C8 C7 178.6(4) . . . . ?
Fe1 N2 C10 C11 -4.1(7) . . . . ?
O2 Fe1 O1 C16 97.9(5) . . . . ?
O2 C32 C31A C30A 178.9(6) . . . . ?
O1 C16 C11 C10 2.8(8) . . . . ?
O1 C16 C11 C12A -179(3) . . . . ?
O1 C16 C11 C12 -178(3) . . . . ?
O1 C16 C15A C14A 177(3) . . . . ?
O1 C16 C15 C14 177(3) . . . . ?
N3 Fe1 O1 C16 -93.9(5) . . . . ?
N3 C25 C24 N4 1.4(7) . . . . ?
N3 C25 C24 C23 179.6(5) . . . . ?
N4 Fe1 O1 C16 -171.7(5) . . . . ?
N1 Fe1 O1 C16 -18.2(10) . . . . ?
N1 C9 C8 N2 1.1(6) . . . . ?
N1 C9 C8 C7 -178.4(5) . . . . ?
N1 C9 C4 C3 -0.9(7) . . . . ?
N1 C9 C4 C5 178.8(5) . . . . ?
N1 C1 C2 C3 -0.5(10) . . . . ?
N2 Fe1 O1 C16 -1.1(5) . . . . ?
N2 C8 C7 C6 179.2(5) . . . . ?
C9 N1 C1 C2 0.9(8) . . . . ?
C9 C8 C7 C6 -1.3(8) . . . . ?
C16 C11 C10 N2 0.4(8) . . . . ?
C16 C11 C12A C13A -1(5) . . . . ?
C16 C11 C12 C13 -1(6) . . . . ?
C16 C15A C14A C13A 4(6) . . . . ?
C11 C16 C15A C14A -3(5) . . . . ?
C11 C16 C15 C14 -1(5) . . . . ?
C11 C12A C13A O3 178(4) . . . . ?
C11 C12A C13A C14A 1(6) . . . . ?
C11 C12 C13 I1 -176(4) . . . . ?
C11 C12 C13 C14 3(7) . . . . ?
C20 C25 C24 N4 -178.6(5) . . . . ?
C20 C25 C24 C23 -0.5(8) . . . . ?
C20 C19 C18 C17 -0.1(11) . . . . ?
C8 N2 C10 C11 175.5(4) . . . . ?
C8 C9 C4 C3 -179.9(5) . . . . ?
C8 C9 C4 C5 -0.2(7) . . . . ?
C25 N3 C17 C18 -1.1(9) . . . . ?
C25 C20 C19 C18 0.5(9) . . . . ?
C25 C20 C21 C22 2.9(9) . . . . ?
C1 N1 C9 C8 178.9(5) . . . . ?
C1 N1 C9 C4 -0.1(7) . . . . ?
C27 C32 C31A C30A 0.4(9) . . . . ?
C27 C28A C29A I2 -172.5(4) . . . . ?
C27 C28A C29A O4 170.0(9) . . . . ?
C27 C28A C29A C30A 0.6(10) . . . . ?
C6 C5 C4 C9 0.5(9) . . . . ?
C6 C5 C4 C3 -179.8(6) . . . . ?
C23 C22 C21 C20 -2.0(10) . . . . ?
C7 C6 C5 C4 -1.3(10) . . . . ?
C5 C6 C7 C8 1.7(10) . . . . ?
C2 C3 C4 C9 1.3(9) . . . . ?
C2 C3 C4 C5 -178.4(6) . . . . ?
C22 C23 C24 N4 179.4(5) . . . . ?
C22 C23 C24 C25 1.4(8) . . . . ?
C19 C20 C25 N3 -1.2(8) . . . . ?
C19 C20 C25 C24 178.9(5) . . . . ?
C19 C20 C21 C22 -177.8(6) . . . . ?
C19 C18 C17 N3 0.4(10) . . . . ?
C10 N2 C8 C9 179.5(4) . . . . ?
C10 N2 C8 C7 -1.0(7) . . . . ?
C10 C11 C12A C13A 178(3) . . . . ?
C10 C11 C12 C13 178(4) . . . . ?
C21 C20 C25 N3 178.2(5) . . . . ?
C21 C20 C25 C24 -1.7(8) . . . . ?
C21 C20 C19 C18 -178.9(7) . . . . ?
C32 C27 C26 N4 3.4(9) . . . . ?
C32 C27 C28A C29A 0.0(9) . . . . ?
C4 C9 C8 N2 -179.8(4) . . . . ?
C4 C9 C8 C7 0.6(7) . . . . ?
C4 C3 C2 C1 -0.6(10) . . . . ?
C26 N4 C24 C25 -174.1(4) . . . . ?
C26 N4 C24 C23 7.8(8) . . . . ?
C26 C27 C32 O2 1.1(9) . . . . ?
C26 C27 C32 C31A 179.6(5) . . . . ?
C26 C27 C28A C29A 179.9(6) . . . . ?
C24 N4 C26 C27 177.3(5) . . . . ?
C24 C23 C22 C21 -0.2(9) . . . . ?
C17 N3 C25 C20 1.5(8) . . . . ?
C17 N3 C25 C24 -178.6(5) . . . . ?
I2 C29A C30A C31A 172.2(5) . . . . ?
O3 C13A C14A C15A -179(4) . . . . ?
C12A C11 C10 N2 -178(2) . . . . ?
C12A C13A C14A C15A -2(5) . . . . ?
C33 O3 C13A C12A 180(3) . . . . ?
C33 O3 C13A C14A -4(5) . . . . ?
C15A C16 C11 C10 -177(2) . . . . ?
C15A C16 C11 C12A 2(3) . . . . ?
I1 C13 C14 C15 175(4) . . . . ?
O4 C29A C30A C31A -172.2(8) . . . . ?
C12 C11 C10 N2 -178(3) . . . . ?
C12 C13 C14 C15 -5(6) . . . . ?
C13 C14 C15 C16 3(6) . . . . ?
C15 C16 C11 C10 -179(2) . . . . ?
C15 C16 C11 C12 -1(4) . . . . ?
C34 O4 C29A C28A 10.5(19) . . . . ?
C34 O4 C29A C30A -179.3(14) . . . . ?
O7 S1 C35 F2 58.3(6) . . . . ?
O7 S1 C35 F1 179.9(6) . . . . ?
O7 S1 C35 F3 -61.5(6) . . . . ?
O5 S1 C35 F2 178.9(5) . . . . ?
O5 S1 C35 F1 -59.5(6) . . . . ?
O5 S1 C35 F3 59.1(6) . . . . ?
O6 S1 C35 F2 -62.7(6) . . . . ?
O6 S1 C35 F1 58.9(6) . . . . ?
O6 S1 C35 F3 177.5(5) . . . . ?
C28A C27 C32 O2 -178.9(5) . . . . ?
C28A C27 C32 C31A -0.5(8) . . . . ?
C28A C27 C26 N4 -176.6(5) . . . . ?
C28A C29A C30A C31A -0.7(10) . . . . ?
C29A C30A C31A C32 0.2(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
;
####################################################################### 
# 
# 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_rdt133-300k
_database_code_depnum_ccdc_archive 'CCDC 2281921'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H23 Fe I N4 O3, B F4, 1.1[CH4O]'
_chemical_formula_sum            'C34.10 H27.40 B F4 Fe I N4 O4.10'
_chemical_formula_weight         828.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.8316(5)
_cell_length_b                   12.4983(6)
_cell_length_c                   12.8260(8)
_cell_angle_alpha                104.192(5)
_cell_angle_beta                 99.345(4)
_cell_angle_gamma                94.337(4)
_cell_volume                     1648.87(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8625
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      66.5240
_cell_measurement_theta_min      3.6000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.615
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             826
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 -2 0.0722
-2 -3 5 0.1087
-3 5 2 0.0986
-1 0 -5 0.0205
1 -5 -4 0.0773
1 0 5 0.0341
-5 4 1 0.1061
0 -1 -5 0.0348
-1 -1 -5 0.0247
-5 1 3 0.0936
0 -5 2 0.0970
5 -1 -3 0.0895
0 0 -1 0.0234
-5 -1 -3 0.0640

_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24963
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.685
_diffrn_reflns_theta_min         3.619
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  78.00   0.50    3.00    --   40.91-106.00 155.00  174
  2  ω     29.00 107.00   0.50   11.50    --   96.59-106.00 155.00  156
  3  ω     83.00 157.00   0.50   11.50    --   96.59 106.00-105.00  148
  4  ω    -78.00   9.00   0.50    3.00    --  -40.91 106.00-105.00  174
  5  ω   -104.00 -25.00   0.50    3.00    --  -40.91 -50.00 120.00  158
  6  ω   -104.00 -25.00   0.50    3.00    --  -40.91 -50.00-180.00  158
  7  ω    -50.00  27.00   0.50    3.00    --  -40.91  25.00 150.00  154
  8  ω    -53.00  23.00   0.50    3.00    --  -40.91  37.00   0.00  152
  9  ω   -105.00 -29.00   0.50    3.00    --  -40.91 -37.00 -60.00  152
 10  ω     16.00  42.00   0.50    3.00    --   40.91  76.00  56.38   52
 11  ω     29.00 105.00   0.50    3.00    --   40.91  37.00-150.00  152
 12  ω     19.00 114.00   0.50    3.00    --   40.91  12.00  60.00  190
 13  ω     16.00  42.00   0.50    3.00    --   40.91  79.00  26.46   52
 14  ω     16.00  42.00   0.50    3.00    --   40.91  80.00 -42.19   52
 15  ω     14.00  97.00   0.50    3.00    --   40.91-138.00 -30.00  166
 16  ω     16.00  42.00   0.50    3.00    --   40.91  78.00  59.30   52
 17  ω     15.00  42.00   0.50    3.00    --   40.91  82.00-118.48   54
 18  ω    -22.00  57.00   0.50    3.00    --   40.91 -50.00   0.00  158
 19  ω     15.00  42.00   0.50    3.00    --   40.91  81.00 -73.30   54
 20  ω     32.00 109.00   0.50    3.00    --   40.91  25.00 120.00  154
 21  ω     16.00  42.00   0.50    3.00    --   40.91  80.00 119.17   52
 22  ω     16.00  42.00   0.50    3.00    --   40.91  76.00   1.93   52
 23  ω     16.00  42.00   0.50    3.00    --   40.91  78.00-145.78   52
 24  ω     15.00  42.00   0.50    3.00    --   40.91  77.00 167.78   54
 25  ω     31.00 106.00   0.50   11.50    --   96.59 -33.00  60.00  150
 26  ω     84.00 157.00   0.50   11.50    --   96.59  42.00 -60.00  146
 27  ω     32.00 109.00   0.50   11.50    --   96.59-117.00 -60.00  154
 28  ω     33.00 126.00   0.50   11.50    --   96.59-144.00-150.00  186
 29  ω     27.00 105.00   0.50   11.50    --   96.59 -96.00 -90.00  156
 30  ω     33.00 115.00   0.50   11.50    --   96.59 -59.00 120.00  164
 31  ω     88.00 157.00   0.50   11.50    --   96.59  25.00  90.00  138
 32  ω     32.00 109.00   0.50   11.50    --   96.59-117.00 120.00  154
 33  ω     32.00 122.00   0.50   11.50    --   96.59 -77.00 150.00  180
 34  ω     78.00 157.00   0.50   11.50    --   96.59  59.00   0.00  158
 35  ω     78.00 157.00   0.50   11.50    --   96.59  59.00-120.00  158
 36  ω     77.00 157.00   0.50   11.50    --   96.59  63.00 -37.32  160
 37  ω     27.00 105.00   0.50   11.50    --   96.59 -96.00-150.00  156
 38  ω     29.00 105.00   0.50   11.50    --   96.59 -25.00  90.00  152
 39  ω     33.00 115.00   0.50   11.50    --   96.59 -59.00  30.00  164
 40  ω     33.00 115.00   0.50   11.50    --   96.59 -59.00-120.00  164
 41  ω     32.00 109.00   0.50   11.50    --   96.59-117.00   0.00  154
 42  ω     32.00 122.00   0.50   11.50    --   96.59 -77.00   0.00  180
 43  ω     75.00 157.00   0.50   11.50    --   96.59  68.00  90.00  164
 44  ω     81.00 157.00   0.50   11.50    --   96.59  50.00  60.00  152
 45  ω     32.00 109.00   0.50   11.50    --   96.59-117.00  60.00  154
 46  ω     80.00 157.00   0.50   11.50    --   96.59  51.00  22.20  154
 47  ω     32.00 122.00   0.50   11.50    --   96.59 -77.00 -60.00  180
 48  ω     81.00 157.00   0.50   11.50    --   96.59 117.00   0.00  152
 49  ω     84.00 157.00   0.50   11.50    --   96.59  96.00-180.00  146
 50  ω    -50.00  27.00   0.50    3.00    --  -40.91  25.00  60.00  154
 51  ω   -104.00 -21.00   0.50    3.00    --  -40.91 -63.00   0.00  166
 52  ω   -104.00 -21.00   0.50    3.00    --  -40.91 -63.00 -90.00  166
 53  ω   -104.00 -25.00   0.50    3.00    --  -40.91 -50.00-150.00  158
 54  ω   -104.00 -21.00   0.50    3.00    --  -40.91 -63.00  60.00  166
 55  ω   -114.00 -19.00   0.50    3.00    --  -40.91 -12.00  90.00  190
 56  ω    -22.00  57.00   0.50    3.00    --   40.91 -50.00 120.00  158
 57  ω     16.00  42.00   0.50    3.00    --   40.91  80.00 -84.59   52
 58  ω     15.00  42.00   0.50    3.00    --   40.91  82.00 139.34   54
 59  ω     15.00  42.00   0.50    3.00    --   40.91  81.00 165.48   54
 60  ω     16.00  42.00   0.50    3.00    --   40.91  78.00  88.12   52
;
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4522
_reflns_number_total             5991
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5991
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1713P)²+0.2822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2366
_refine_ls_wR_factor_ref         0.2512
_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
2. Restrained distances
 O3-C13
 1.38 with sigma of 0.02
 O3-C33
 1.42 with sigma of 0.02
 O4-C34
 1.42 with sigma of 0.02
 O4-C29
 1.38 with sigma of 0.02
 C11-C12 \\sim C11-C12A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-O3 \\sim C13A-O3
 with sigma of 0.02
 C13-I1 \\sim C13A-I1
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16
 with sigma of 0.02
 C11-C13 \\sim C11-C13A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C12-O3 \\sim C12A-O3
 with sigma of 0.04
 C12-I1 \\sim C12A-I1
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16
 with sigma of 0.04
 C14-O3 \\sim C14A-O3
 with sigma of 0.04
 C14-I1 \\sim C14A-I1
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uiso(O3) = Uiso(C33)
4. Rigid body (RIGU) restrains
 C29, O4, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C13, O3, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C12(0.4) H12(0.4) C13(0.4) C14(0.4) H14(0.4) C15(0.6) H15(0.6)
 I2(0.4) O3(0.4) C33(0.4) H33A(0.4) H33B(0.4) H33C(0.4) I1(0.6) O4(0.6)
 C34(0.6) H34A(0.6) H34B(0.6) H34C(0.6) C12A(0.6) H12A(0.6) C13A(0.6) C14A(0.6)
 H14A(0.6) C15A(0.4) H15A(0.4)
6.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), C12A(H12A), C14A(H14A), C15A(H15A)
6.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_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
Fe1 Fe 0.48115(7) 0.72217(5) 0.37464(6) 0.0640(3) Uani 1 1 d . . . . .
O1 O 0.3731(4) 0.7515(3) 0.4783(3) 0.0816(9) Uani 1 1 d . . . . .
O2 O 0.6325(4) 0.7404(3) 0.4776(3) 0.0853(10) Uani 1 1 d . . . . .
N1 N 0.5740(4) 0.6568(3) 0.2446(4) 0.0719(10) Uani 1 1 d . . . . .
N2 N 0.4453(4) 0.5537(3) 0.3556(3) 0.0669(9) Uani 1 1 d . . . . .
N3 N 0.3326(4) 0.7316(3) 0.2519(3) 0.0692(9) Uani 1 1 d . . . . .
N4 N 0.5163(4) 0.8845(3) 0.3673(3) 0.0670(9) Uani 1 1 d . . . . .
C1 C 0.6340(6) 0.7122(5) 0.1904(5) 0.0869(15) Uani 1 1 d . . . . .
H1 H 0.638272 0.789344 0.211085 0.104 Uiso 1 1 calc R U . . .
C2 C 0.6922(7) 0.6647(6) 0.1038(6) 0.1018(19) Uani 1 1 d . . . . .
H2 H 0.732076 0.708223 0.066876 0.122 Uiso 1 1 calc R U . . .
C3 C 0.6883(7) 0.5513(7) 0.0755(6) 0.104(2) Uani 1 1 d . . . . .
H3 H 0.727694 0.516669 0.019207 0.125 Uiso 1 1 calc R U . . .
C4 C 0.6260(6) 0.4880(5) 0.1300(5) 0.0897(16) Uani 1 1 d . . . . .
C5 C 0.6146(8) 0.3697(6) 0.1062(7) 0.115(2) Uani 1 1 d . . . . .
H5 H 0.649749 0.329815 0.049378 0.138 Uiso 1 1 calc R U . . .
C6 C 0.5525(7) 0.3139(6) 0.1657(7) 0.110(2) Uani 1 1 d . . . . .
H6 H 0.549483 0.237022 0.151085 0.132 Uiso 1 1 calc R U . . .
C7 C 0.4935(6) 0.3715(5) 0.2483(6) 0.0943(17) Uani 1 1 d . . . . .
H7 H 0.448961 0.332256 0.286129 0.113 Uiso 1 1 calc R U . . .
C8 C 0.5009(5) 0.4846(4) 0.2736(4) 0.0720(12) Uani 1 1 d . . . . .
C9 C 0.5666(5) 0.5433(4) 0.2155(4) 0.0756(13) Uani 1 1 d . . . . .
C10 C 0.3786(5) 0.5090(4) 0.4139(4) 0.0685(11) Uani 1 1 d . . . . .
H10 H 0.374536 0.432374 0.402811 0.082 Uiso 1 1 calc R U . . .
C11 C 0.3129(5) 0.5656(4) 0.4912(4) 0.0700(11) Uani 1 1 d D . . . .
C12 C 0.2476(17) 0.5060(14) 0.5547(16) 0.072(6) Uiso 0.4 1 d D . P A 1
H12 H 0.254794 0.430840 0.546404 0.087 Uiso 0.4 1 calc R U P A 1
C13 C 0.178(2) 0.5559(16) 0.624(2) 0.094(10) Uiso 0.4 1 d D . P A 1
C14 C 0.1837(19) 0.6718(15) 0.6564(16) 0.087(6) Uiso 0.4 1 d D . P A 1
H14 H 0.144607 0.706856 0.712744 0.105 Uiso 0.4 1 calc R U P A 1
C15 C 0.2191(13) 0.7198(13) 0.5850(11) 0.093(5) Uiso 0.6 1 d D . P A 2
H15 H 0.204166 0.793676 0.596164 0.112 Uiso 0.6 1 calc R U P A 2
C16 C 0.3069(5) 0.6834(4) 0.5199(4) 0.0696(11) Uani 1 1 d D . . . .
C17 C 0.2429(5) 0.6496(5) 0.1949(4) 0.0812(14) Uani 1 1 d . . . . .
H17 H 0.246470 0.579297 0.206585 0.097 Uiso 1 1 calc R U . . .
C18 C 0.1433(6) 0.6659(6) 0.1178(5) 0.0916(17) Uani 1 1 d . . . . .
H18 H 0.080739 0.607830 0.080505 0.110 Uiso 1 1 calc R U . . .
C19 C 0.1397(7) 0.7689(7) 0.0983(6) 0.112(2) Uani 1 1 d . . . . .
H19 H 0.075573 0.780497 0.045962 0.134 Uiso 1 1 calc R U . . .
C20 C 0.2308(6) 0.8551(6) 0.1561(5) 0.0920(16) Uani 1 1 d . . . . .
C21 C 0.2346(8) 0.9661(7) 0.1440(7) 0.117(2) Uani 1 1 d . . . . .
H21 H 0.172147 0.982754 0.093610 0.140 Uiso 1 1 calc R U . . .
C22 C 0.3270(8) 1.0478(7) 0.2043(8) 0.117(2) Uani 1 1 d . . . . .
H22 H 0.326549 1.119508 0.195526 0.140 Uiso 1 1 calc R U . . .
C23 C 0.4230(6) 1.0238(5) 0.2796(6) 0.0936(17) Uani 1 1 d . . . . .
H23 H 0.486477 1.079918 0.319737 0.112 Uiso 1 1 calc R U . . .
C24 C 0.4252(5) 0.9195(4) 0.2950(4) 0.0727(12) Uani 1 1 d . . . . .
C25 C 0.3285(5) 0.8340(4) 0.2326(4) 0.0736(12) Uani 1 1 d . . . . .
C26 C 0.6141(5) 0.9542(4) 0.4257(4) 0.0697(11) Uani 1 1 d . . . . .
H26 H 0.617585 1.026813 0.419195 0.084 Uiso 1 1 calc R U . . .
C27 C 0.7144(5) 0.9294(4) 0.4974(4) 0.0735(12) Uani 1 1 d . . . . .
C28 C 0.8141(6) 1.0170(5) 0.5504(5) 0.0864(15) Uani 1 1 d . . . . .
H28 H 0.811190 1.086237 0.536084 0.104 Uiso 1 1 calc R U . . .
C29 C 0.9128(6) 0.9996(5) 0.6213(6) 0.0960(17) Uani 1 1 d D . . . .
C30 C 0.9204(7) 0.8986(6) 0.6445(7) 0.113(2) Uani 1 1 d . . . . .
H30 H 0.989526 0.887788 0.692551 0.136 Uiso 1 1 calc R U . . .
C31 C 0.8236(6) 0.8121(5) 0.5952(6) 0.0989(19) Uani 1 1 d . . . . .
H31 H 0.827649 0.744080 0.612064 0.119 Uiso 1 1 calc R U . . .
C32 C 0.7219(6) 0.8262(4) 0.5219(5) 0.0790(13) Uani 1 1 d . . . . .
I2 I 1.05044(19) 1.1370(2) 0.6954(2) 0.1730(10) Uani 0.4 1 d . . P B 1
O3 O 0.1367(17) 0.4737(13) 0.6691(13) 0.134(4) Uiso 0.4 1 d D . P A 1
C33 C 0.082(2) 0.528(2) 0.7669(19) 0.134(4) Uiso 0.4 1 d D . P A 1
H33A H 0.136875 0.593592 0.809492 0.201 Uiso 0.4 1 calc R U P A 1
H33B H 0.073233 0.477240 0.811064 0.201 Uiso 0.4 1 calc R U P A 1
H33C H 0.000650 0.548708 0.742442 0.201 Uiso 0.4 1 calc R U P A 1
I1 I 0.05015(11) 0.45669(10) 0.68033(11) 0.1403(5) Uani 0.6 1 d . . P A 2
O4 O 1.0080(9) 1.0731(7) 0.6730(8) 0.119(3) Uani 0.6 1 d D . P B 2
C34 C 1.0106(11) 1.1827(9) 0.6438(11) 0.097(3) Uani 0.6 1 d D . P B 2
H34A H 1.001822 1.169845 0.565918 0.145 Uiso 0.6 1 calc R U P B 2
H34B H 1.089159 1.227474 0.679040 0.145 Uiso 0.6 1 calc R U P B 2
H34C H 0.942301 1.220556 0.667905 0.145 Uiso 0.6 1 calc R U P B 2
F1 F 0.2036(5) 0.3493(5) 0.2358(4) 0.1465(18) Uani 1 1 d . . . . .
F2 F 0.0206(4) 0.2510(5) 0.1520(4) 0.1313(15) Uani 1 1 d . . . . .
F3 F 0.1092(4) 0.3781(3) 0.0799(4) 0.1108(11) Uani 1 1 d . . . . .
F4 F 0.1903(7) 0.2194(4) 0.0773(5) 0.160(2) Uani 1 1 d . . . . .
B1 B 0.1326(7) 0.3011(6) 0.1346(6) 0.0881(18) Uani 1 1 d . . . . .
C12A C 0.2347(12) 0.4976(10) 0.5330(12) 0.077(5) Uiso 0.6 1 d D . P A 2
H12A H 0.231751 0.420768 0.509719 0.093 Uiso 0.6 1 calc R U P A 2
C13A C 0.1651(15) 0.5420(12) 0.6053(14) 0.090(6) Uiso 0.6 1 d D . P A 2
C14A C 0.1547(12) 0.6553(10) 0.6327(10) 0.079(3) Uiso 0.6 1 d D . P A 2
H14A H 0.104880 0.685491 0.682409 0.095 Uiso 0.6 1 calc R U P A 2
C15A C 0.2479(16) 0.7313(14) 0.6030(12) 0.067(4) Uiso 0.4 1 d D . P A 1
H15A H 0.252054 0.808434 0.623739 0.081 Uiso 0.4 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.898(4) . ?
Fe1 O2 1.891(4) . ?
Fe1 N1 2.113(4) . ?
Fe1 N2 2.059(4) . ?
Fe1 N3 2.092(4) . ?
Fe1 N4 2.064(4) . ?
O1 C16 1.333(6) . ?
O2 C32 1.334(7) . ?
N1 C1 1.303(7) . ?
N1 C9 1.367(7) . ?
N2 C8 1.433(6) . ?
N2 C10 1.308(7) . ?
N3 C17 1.335(7) . ?
N3 C25 1.363(6) . ?
N4 C24 1.411(6) . ?
N4 C26 1.313(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.394(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(10) . ?
C4 C5 1.426(10) . ?
C4 C9 1.421(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.402(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(7) . ?
C8 C9 1.401(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(7) . ?
C11 C12 1.458(13) . ?
C11 C16 1.437(7) . ?
C11 C12A 1.410(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.331(16) . ?
C13 C14 1.399(17) . ?
C13 O3 1.374(16) . ?
C14 H14 0.9300 . ?
C14 C15A 1.35(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(11) . ?
C15 C14A 1.344(18) . ?
C16 C15A 1.367(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.402(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(10) . ?
C20 C21 1.431(10) . ?
C20 C25 1.409(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.403(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(7) . ?
C24 C25 1.420(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.410(7) . ?
C27 C28 1.430(8) . ?
C27 C32 1.405(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.353(9) . ?
C29 C30 1.373(10) . ?
C29 I2 2.104(6) . ?
C29 O4 1.297(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.394(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(8) . ?
O3 C33 1.508(17) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
I1 C13A 2.075(12) . ?
O4 C34 1.505(13) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
F1 B1 1.364(8) . ?
F2 B1 1.399(9) . ?
F3 B1 1.340(8) . ?
F4 B1 1.360(9) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.332(13) . ?
C13A C14A 1.391(14) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 167.36(16) . . ?
O1 Fe1 N2 91.06(16) . . ?
O1 Fe1 N3 89.41(17) . . ?
O1 Fe1 N4 96.01(15) . . ?
O2 Fe1 O1 96.41(18) . . ?
O2 Fe1 N1 91.01(17) . . ?
O2 Fe1 N2 94.81(15) . . ?
O2 Fe1 N3 167.49(16) . . ?
O2 Fe1 N4 90.07(16) . . ?
N2 Fe1 N1 78.08(16) . . ?
N2 Fe1 N3 96.15(15) . . ?
N2 Fe1 N4 170.91(16) . . ?
N3 Fe1 N1 85.38(16) . . ?
N4 Fe1 N1 94.20(16) . . ?
N4 Fe1 N3 78.28(16) . . ?
C16 O1 Fe1 131.2(3) . . ?
C32 O2 Fe1 132.2(3) . . ?
C1 N1 Fe1 127.2(4) . . ?
C1 N1 C9 118.5(5) . . ?
C9 N1 Fe1 114.2(4) . . ?
C8 N2 Fe1 115.6(3) . . ?
C10 N2 Fe1 124.2(3) . . ?
C10 N2 C8 120.2(4) . . ?
C17 N3 Fe1 126.6(4) . . ?
C17 N3 C25 118.7(4) . . ?
C25 N3 Fe1 114.7(3) . . ?
C24 N4 Fe1 115.4(3) . . ?
C26 N4 Fe1 124.4(3) . . ?
C26 N4 C24 120.2(4) . . ?
N1 C1 H1 117.5 . . ?
N1 C1 C2 124.9(6) . . ?
C2 C1 H1 117.5 . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.3(6) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 125.0(6) . . ?
C3 C4 C9 118.5(6) . . ?
C9 C4 C5 116.5(6) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(6) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.7(6) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(7) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 N2 126.3(5) . . ?
C7 C8 C9 119.6(5) . . ?
C9 C8 N2 114.0(4) . . ?
N1 C9 C4 120.4(5) . . ?
N1 C9 C8 118.0(5) . . ?
C8 C9 C4 121.7(5) . . ?
N2 C10 H10 116.9 . . ?
N2 C10 C11 126.2(4) . . ?
C11 C10 H10 116.9 . . ?
C10 C11 C12 120.4(8) . . ?
C10 C11 C16 125.5(5) . . ?
C10 C11 C12A 115.4(6) . . ?
C16 C11 C12 114.0(8) . . ?
C12A C11 C16 118.6(6) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.0(13) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 121.3(15) . . ?
C12 C13 O3 104.0(14) . . ?
O3 C13 C14 132.6(17) . . ?
C13 C14 H14 121.0 . . ?
C15A C14 C13 117.9(14) . . ?
C15A C14 H14 121.0 . . ?
C16 C15 H15 117.8 . . ?
C14A C15 H15 117.8 . . ?
C14A C15 C16 124.4(13) . . ?
O1 C16 C11 121.6(4) . . ?
O1 C16 C15 122.5(8) . . ?
O1 C16 C15A 117.1(8) . . ?
C15 C16 C11 115.7(8) . . ?
C15A C16 C11 120.6(9) . . ?
N3 C17 H17 118.9 . . ?
N3 C17 C18 122.2(6) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 118.9(6) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(6) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 124.7(6) . . ?
C19 C20 C25 118.5(6) . . ?
C25 C20 C21 116.8(6) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(6) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(6) . . ?
C24 C23 H23 119.3 . . ?
N4 C24 C25 114.2(4) . . ?
C23 C24 N4 126.8(5) . . ?
C23 C24 C25 119.0(5) . . ?
N3 C25 C20 121.5(5) . . ?
N3 C25 C24 117.2(4) . . ?
C20 C25 C24 121.2(5) . . ?
N4 C26 H26 116.9 . . ?
N4 C26 C27 126.2(4) . . ?
C27 C26 H26 116.9 . . ?
C26 C27 C28 117.1(5) . . ?
C32 C27 C26 124.9(5) . . ?
C32 C27 C28 118.0(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 121.5(6) . . ?
C28 C29 I2 116.1(5) . . ?
C30 C29 I2 122.4(5) . . ?
O4 C29 C28 125.2(7) . . ?
O4 C29 C30 113.3(6) . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(6) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(6) . . ?
C32 C31 H31 119.5 . . ?
O2 C32 C27 122.2(5) . . ?
O2 C32 C31 118.0(5) . . ?
C31 C32 C27 119.8(5) . . ?
C13 O3 C33 107.7(16) . . ?
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 . . ?
C29 O4 C34 115.8(8) . . ?
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 . . ?
F1 B1 F2 106.2(6) . . ?
F3 B1 F1 110.3(6) . . ?
F3 B1 F2 110.7(6) . . ?
F3 B1 F4 111.0(6) . . ?
F4 B1 F1 111.0(6) . . ?
F4 B1 F2 107.5(6) . . ?
C11 C12A H12A 119.5 . . ?
C13A C12A C11 120.9(10) . . ?
C13A C12A H12A 119.5 . . ?
C12A C13A I1 126.6(10) . . ?
C12A C13A C14A 121.6(11) . . ?
C14A C13A I1 111.6(8) . . ?
C15 C14A C13A 117.8(10) . . ?
C15 C14A H14A 121.1 . . ?
C13A C14A H14A 121.1 . . ?
C14 C15A C16 123.1(14) . . ?
C14 C15A H15A 118.5 . . ?
C16 C15A H15A 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C16 C11 2.5(8) . . . . ?
Fe1 O1 C16 C15 -171.3(8) . . . . ?
Fe1 O1 C16 C15A 173.0(9) . . . . ?
Fe1 O2 C32 C27 1.7(9) . . . . ?
Fe1 O2 C32 C31 -179.2(5) . . . . ?
Fe1 N1 C1 C2 -179.0(5) . . . . ?
Fe1 N1 C9 C4 -179.3(4) . . . . ?
Fe1 N1 C9 C8 -0.4(6) . . . . ?
Fe1 N2 C8 C7 178.1(5) . . . . ?
Fe1 N2 C8 C9 -2.9(5) . . . . ?
Fe1 N2 C10 C11 5.5(7) . . . . ?
Fe1 N3 C17 C18 176.7(4) . . . . ?
Fe1 N3 C25 C20 -177.0(4) . . . . ?
Fe1 N3 C25 C24 1.4(6) . . . . ?
Fe1 N4 C24 C23 176.4(5) . . . . ?
Fe1 N4 C24 C25 -4.6(6) . . . . ?
Fe1 N4 C26 C27 4.0(7) . . . . ?
O1 Fe1 O2 C32 -97.1(5) . . . . ?
O1 C16 C15A C14 -176.2(15) . . . . ?
O2 Fe1 O1 C16 -93.1(5) . . . . ?
N1 Fe1 O1 C16 32.4(10) . . . . ?
N1 Fe1 O2 C32 93.2(5) . . . . ?
N1 C1 C2 C3 -1.5(11) . . . . ?
N2 Fe1 O1 C16 1.8(5) . . . . ?
N2 Fe1 O2 C32 171.3(5) . . . . ?
N2 C8 C9 N1 2.1(7) . . . . ?
N2 C8 C9 C4 -179.0(5) . . . . ?
N2 C10 C11 C12 -176.7(10) . . . . ?
N2 C10 C11 C16 0.2(8) . . . . ?
N2 C10 C11 C12A 172.1(8) . . . . ?
N3 Fe1 O1 C16 98.0(5) . . . . ?
N3 Fe1 O2 C32 20.2(11) . . . . ?
N3 C17 C18 C19 1.7(9) . . . . ?
N4 Fe1 O1 C16 176.1(5) . . . . ?
N4 Fe1 O2 C32 -1.0(5) . . . . ?
N4 C24 C25 N3 2.1(7) . . . . ?
N4 C24 C25 C20 -179.5(5) . . . . ?
N4 C26 C27 C28 177.9(5) . . . . ?
N4 C26 C27 C32 -3.4(9) . . . . ?
C1 N1 C9 C4 1.6(8) . . . . ?
C1 N1 C9 C8 -179.4(5) . . . . ?
C1 C2 C3 C4 1.4(11) . . . . ?
C2 C3 C4 C5 179.1(7) . . . . ?
C2 C3 C4 C9 0.1(10) . . . . ?
C3 C4 C5 C6 179.1(7) . . . . ?
C3 C4 C9 N1 -1.7(9) . . . . ?
C3 C4 C9 C8 179.4(6) . . . . ?
C4 C5 C6 C7 3.0(13) . . . . ?
C5 C4 C9 N1 179.3(6) . . . . ?
C5 C4 C9 C8 0.4(9) . . . . ?
C5 C6 C7 C8 -2.5(12) . . . . ?
C6 C7 C8 N2 179.9(6) . . . . ?
C6 C7 C8 C9 0.9(9) . . . . ?
C7 C8 C9 N1 -178.8(5) . . . . ?
C7 C8 C9 C4 0.1(8) . . . . ?
C8 N2 C10 C11 -175.7(4) . . . . ?
C9 N1 C1 C2 0.0(9) . . . . ?
C9 C4 C5 C6 -1.9(11) . . . . ?
C10 N2 C8 C7 -0.8(8) . . . . ?
C10 N2 C8 C9 178.2(4) . . . . ?
C10 C11 C12 C13 -176.0(19) . . . . ?
C10 C11 C16 O1 -4.6(8) . . . . ?
C10 C11 C16 C15 169.5(8) . . . . ?
C10 C11 C16 C15A -174.8(10) . . . . ?
C10 C11 C12A C13A -178.4(13) . . . . ?
C11 C12 C13 C14 -13(4) . . . . ?
C11 C12 C13 O3 -178.3(17) . . . . ?
C11 C16 C15A C14 -6(2) . . . . ?
C11 C12A C13A I1 -177.5(10) . . . . ?
C11 C12A C13A C14A 8(3) . . . . ?
C12 C11 C16 O1 172.5(10) . . . . ?
C12 C11 C16 C15A 2.3(14) . . . . ?
C12 C13 C14 C15A 9(4) . . . . ?
C12 C13 O3 C33 167(2) . . . . ?
C13 C14 C15A C16 0(3) . . . . ?
C14 C13 O3 C33 4(4) . . . . ?
C16 C11 C12 C13 7(3) . . . . ?
C16 C11 C12A C13A -6.0(18) . . . . ?
C16 C15 C14A C13A -8(2) . . . . ?
C17 N3 C25 C20 1.4(8) . . . . ?
C17 N3 C25 C24 179.8(5) . . . . ?
C17 C18 C19 C20 -1.8(11) . . . . ?
C18 C19 C20 C21 -178.6(7) . . . . ?
C18 C19 C20 C25 1.7(11) . . . . ?
C19 C20 C21 C22 179.6(8) . . . . ?
C19 C20 C25 N3 -1.5(9) . . . . ?
C19 C20 C25 C24 -179.8(6) . . . . ?
C20 C21 C22 C23 0.9(14) . . . . ?
C21 C20 C25 N3 178.8(6) . . . . ?
C21 C20 C25 C24 0.5(9) . . . . ?
C21 C22 C23 C24 -0.8(12) . . . . ?
C22 C23 C24 N4 179.6(6) . . . . ?
C22 C23 C24 C25 0.6(10) . . . . ?
C23 C24 C25 N3 -178.8(5) . . . . ?
C23 C24 C25 C20 -0.4(8) . . . . ?
C24 N4 C26 C27 -177.3(5) . . . . ?
C25 N3 C17 C18 -1.5(8) . . . . ?
C25 C20 C21 C22 -0.8(12) . . . . ?
C26 N4 C24 C23 -2.5(8) . . . . ?
C26 N4 C24 C25 176.6(4) . . . . ?
C26 C27 C28 C29 179.2(6) . . . . ?
C26 C27 C32 O2 0.4(9) . . . . ?
C26 C27 C32 C31 -178.7(6) . . . . ?
C27 C28 C29 C30 0.0(11) . . . . ?
C27 C28 C29 I2 -178.8(5) . . . . ?
C27 C28 C29 O4 179.6(8) . . . . ?
C28 C27 C32 O2 179.0(5) . . . . ?
C28 C27 C32 C31 0.0(9) . . . . ?
C28 C29 C30 C31 -1.0(12) . . . . ?
C28 C29 O4 C34 -4.6(15) . . . . ?
C29 C30 C31 C32 1.4(12) . . . . ?
C30 C29 O4 C34 175.0(9) . . . . ?
C30 C31 C32 O2 180.0(7) . . . . ?
C30 C31 C32 C27 -1.0(11) . . . . ?
C32 C27 C28 C29 0.5(9) . . . . ?
I2 C29 C30 C31 177.8(6) . . . . ?
O3 C13 C14 C15A 170(3) . . . . ?
I1 C13A C14A C15 -176.5(11) . . . . ?
O4 C29 C30 C31 179.4(9) . . . . ?
C12A C11 C16 O1 -176.2(8) . . . . ?
C12A C11 C16 C15 -2.1(11) . . . . ?
C12A C13A C14A C15 -1(3) . . . . ?
C14A C15 C16 O1 -176.8(11) . . . . ?
C14A C15 C16 C11 9.2(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 40 electrons were 
found in a volume of 188Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.1[CH4O] per Asymmetric Unit 
which account for 40 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.233 0.000 0.000 188.1 40.5 '2.2 MeOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
####################################################################### 
# 
# 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_rdt285-280k
_database_code_depnum_ccdc_archive 'CCDC 2281925'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26 Fe N4 O4, C F3 O3 S, 0.9[CH2Cl2]'
_chemical_formula_sum            'C36 H28 Cl2 F3 Fe N4 O7 S'
_chemical_formula_weight         844.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   12.3692(5)
_cell_length_b                   12.4482(4)
_cell_length_c                   12.9361(5)
_cell_angle_alpha                74.641(3)
_cell_angle_beta                 80.008(3)
_cell_angle_gamma                63.540(4)
_cell_volume                     1715.93(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14442
_cell_measurement_temperature    280.01(10)
_cell_measurement_theta_max      68.2950
_cell_measurement_theta_min      3.5170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.180
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             862
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 3 -5 0.0241
0 -3 5 0.0259
1 5 0 0.0262
-5 -2 0 0.1692
0 -2 -5 0.0185
-1 4 5 0.0317
0 4 5 0.0130
0 -5 -3 0.0278

_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27182
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.590
_diffrn_reflns_theta_min         3.551
_diffrn_ambient_temperature      280.01(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_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    -92.00 -10.00   0.50    1.04    --  -40.91 130.00-107.00  164
  2  ω    -97.00 -14.00   0.50    1.04    --  -40.91 139.00  66.00  166
  3  ω     14.00  97.00   0.50    1.04    --   40.91-139.00   6.00  166
  4  ω     10.00  92.00   0.50    1.04    --   40.91-130.00-179.00  164
  5  ω     34.00 122.00   0.50    4.18    --   96.90-139.00   6.00  176
  6  ω     69.00 157.00   0.50    4.18    --   96.90 139.00  66.00  176
  7  ω     34.00 115.00   0.50    4.18    --   96.90-130.00-179.00  162
  8  ω     74.00 157.00   0.50    4.18    --   96.90 130.00-107.00  166
  9  ω   -109.00 -32.00   0.50    1.04    --  -40.91 -25.00 -90.00  154
 10  ω   -109.00 -32.00   0.50    1.04    --  -40.91 -25.00 -60.00  154
 11  ω    -53.00  23.00   0.50    1.04    --  -40.91  37.00   0.00  152
 12  ω    -50.00  27.00   0.50    1.04    --  -40.91  25.00 -60.00  154
 13  ω    -13.00  77.00   0.50    1.04    --   40.91-104.00  90.00  180
 14  ω     25.00 104.00   0.50    1.04    --   40.91  50.00  30.00  158
 15  ω    -23.00  53.00   0.50    1.04    --   40.91 -37.00-150.00  152
 16  ω     14.00  97.00   0.50    1.04    --   40.91-138.00-120.00  166
 17  ω    -22.00  57.00   0.50    1.04    --   40.91 -50.00 -30.00  158
 18  ω     32.00 109.00   0.50    1.04    --   40.91  25.00-180.00  154
 19  ω     29.00 105.00   0.50    1.04    --   40.91  37.00 -90.00  152
 20  ω    -22.00  57.00   0.50    1.04    --   40.91 -50.00 150.00  158
 21  ω     25.00 104.00   0.50    1.04    --   40.91  50.00  60.00  158
 22  ω     34.00 116.00   0.50    4.18    --   96.90 -59.00-150.00  164
 23  ω     67.00 157.00   0.50    4.18    --   96.90 144.00  30.00  180
 24  ω     81.00 157.00   0.50    4.18    --   96.90  50.00 -60.00  152
 25  ω     27.00 105.00   0.50    4.18    --   96.90 -96.00   0.00  156
 26  ω     32.00 109.00   0.50    4.18    --   96.90-117.00 120.00  154
 27  ω     34.00 110.00   0.50    4.18    --   96.90 -42.00-120.00  152
 28  ω     78.00 157.00   0.50    4.18    --   96.90  59.00 -30.00  158
 29  ω     26.00 111.00   0.50    4.18    --   96.90 -17.00 -60.00  170
 30  ω     34.00 113.00   0.50    4.18    --   96.90 -50.00 150.00  158
 31  ω     84.00 157.00   0.50    4.18    --   96.90  42.00   0.00  146
 32  ω     31.00 124.00   0.50    4.18    --   96.90 -86.00 150.00  186
 33  ω     33.00 118.00   0.50    4.18    --   96.90 -68.00 -30.00  170
 34  ω     88.00 157.00   0.50    4.18    --   96.90  33.00  30.00  138
 35  ω     32.00 109.00   0.50    4.18    --   96.90-117.00 -90.00  154
 36  ω     84.00 157.00   0.50    4.18    --   96.90  42.00 -90.00  146
 37  ω     32.00 106.00   0.50    4.18    --   96.90 -33.00  30.00  148
 38  ω     26.00 111.00   0.50    4.18    --   96.90 -17.00  90.00  170
 39  ω     27.00 105.00   0.50    4.18    --   96.90 -96.00 120.00  156
 40  ω     32.00 109.00   0.50    4.18    --   96.90-117.00   0.00  154
 41  ω     34.00 110.00   0.50    4.18    --   96.90 -42.00 -30.00  152
 42  ω     88.00 157.00   0.50    4.18    --   96.90  33.00-120.00  138
 43  ω     34.00 113.00   0.50    4.18    --   96.90 -50.00 120.00  158
 44  ω   -104.00 -21.00   0.50    1.04    --  -40.91 -63.00-180.00  166
 45  ω   -104.00 -21.00   0.50    1.04    --  -40.91 -63.00  90.00  166
 46  ω   -104.00 -21.00   0.50    1.04    --  -40.91 -63.00 150.00  166
 47  ω   -104.00 -21.00   0.50    1.04    --  -40.91 -63.00 -60.00  166
 48  ω   -104.00 -21.00   0.50    1.04    --  -40.91 -63.00-120.00  166
 49  ω   -104.00 -21.00   0.50    1.04    --  -40.91 -63.00-150.00  166
 50  ω   -104.00 -21.00   0.50    1.04    --  -40.91 -63.00  60.00  166
 51  ω   -104.00 -21.00   0.50    1.04    --  -40.91 -63.00 -90.00  166
 52  ω     21.00 105.00   0.50    1.04    --   40.91  63.00  90.00  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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5583
_reflns_number_total             6272
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6272
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.068
_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)+(0.0803P)²+0.3787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C36A
 1.76 with sigma of 0.02
 C36A-Cl2A
 1.76 with sigma of 0.02
 Cl1-C36A \\sim Cl1A-C36B
 with sigma of 0.02
 C36A-Cl2A \\sim C36B-Cl2B
 with sigma of 0.02
 Cl1-Cl2A \\sim Cl1A-Cl2B
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2A, C36A, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, C36A, Cl2A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cl1A, C36B, Cl2B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(Cl1A)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(Cl2B)=1-FVAR(1)
 Sof(Cl1)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(Cl2A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C36A(H36A,H36B), C36B(H36C,H36D)
5.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), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C27(H27),
  C29(H29), C31(H31), C32(H32)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C)
;
_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
Fe1 Fe 0.21960(3) 0.51679(3) 0.61934(3) 0.02711(13) Uani 1 1 d . . . . .
O1 O 0.32679(15) 0.38321(16) 0.55857(14) 0.0339(4) Uani 1 1 d . . . . .
O2 O 0.24855(18) 0.02885(18) 0.44301(17) 0.0462(5) Uani 1 1 d . . . . .
O3 O 0.16346(15) 0.62020(16) 0.48629(14) 0.0345(4) Uani 1 1 d . . . . .
O4 O 0.35191(19) 0.90886(19) 0.18385(16) 0.0484(5) Uani 1 1 d . . . . .
N1 N 0.10447(18) 0.65024(19) 0.69143(17) 0.0320(4) Uani 1 1 d . . . . .
N2 N 0.08239(17) 0.47691(18) 0.63421(16) 0.0290(4) Uani 1 1 d . . . . .
N3 N 0.27746(18) 0.41810(18) 0.76286(17) 0.0315(4) Uani 1 1 d . . . . .
N4 N 0.35462(17) 0.55855(18) 0.61252(17) 0.0293(4) Uani 1 1 d . . . . .
C1 C 0.1223(2) 0.7375(2) 0.7171(2) 0.0378(6) Uani 1 1 d . . . . .
H1 H 0.198703 0.737350 0.702827 0.045 Uiso 1 1 calc R U . . .
C2 C 0.0298(3) 0.8297(3) 0.7648(3) 0.0456(7) Uani 1 1 d . . . . .
H2 H 0.045403 0.889504 0.781506 0.055 Uiso 1 1 calc R U . . .
C3 C -0.0820(2) 0.8317(2) 0.7867(2) 0.0412(6) Uani 1 1 d . . . . .
H3 H -0.143394 0.892771 0.818362 0.049 Uiso 1 1 calc R U . . .
C4 C -0.1053(2) 0.7404(2) 0.7612(2) 0.0345(5) Uani 1 1 d . . . . .
C5 C -0.2184(2) 0.7351(2) 0.7780(2) 0.0393(6) Uani 1 1 d . . . . .
H5 H -0.283986 0.793812 0.808814 0.047 Uiso 1 1 calc R U . . .
C6 C -0.2325(2) 0.6440(2) 0.7494(2) 0.0397(6) Uani 1 1 d . . . . .
H6 H -0.307709 0.641282 0.761486 0.048 Uiso 1 1 calc R U . . .
C7 C -0.1354(2) 0.5547(2) 0.7022(2) 0.0361(6) Uani 1 1 d . . . . .
H7 H -0.146684 0.493343 0.683478 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0239(2) 0.5574(2) 0.6834(2) 0.0303(5) Uani 1 1 d . . . . .
C9 C -0.0083(2) 0.6510(2) 0.7134(2) 0.0307(5) Uani 1 1 d . . . . .
C10 C 0.0819(2) 0.3890(2) 0.5986(2) 0.0317(5) Uani 1 1 d . . . . .
H10 H 0.008694 0.382840 0.604487 0.038 Uiso 1 1 calc R U . . .
C11 C 0.1839(2) 0.3015(2) 0.5514(2) 0.0312(5) Uani 1 1 d . . . . .
C12 C 0.1650(2) 0.2085(2) 0.5220(2) 0.0355(6) Uani 1 1 d . . . . .
H12 H 0.088998 0.207725 0.534876 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2576(2) 0.1210(2) 0.4754(2) 0.0371(6) Uani 1 1 d . . . . .
C14 C 0.3718(2) 0.1239(2) 0.4544(2) 0.0385(6) Uani 1 1 d . . . . .
H14 H 0.434212 0.065765 0.420474 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3923(2) 0.2109(2) 0.4833(2) 0.0359(6) Uani 1 1 d . . . . .
H15 H 0.469094 0.209844 0.469922 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2997(2) 0.3021(2) 0.5328(2) 0.0312(5) Uani 1 1 d . . . . .
C17 C 0.1447(3) 0.0065(3) 0.4839(3) 0.0502(7) Uani 1 1 d . . . . .
H17A H 0.073463 0.077639 0.458174 0.075 Uiso 1 1 calc R U . . .
H17B H 0.140322 -0.010464 0.561027 0.075 Uiso 1 1 calc R U . . .
H17C H 0.150018 -0.062677 0.460354 0.075 Uiso 1 1 calc R U . . .
C18 C 0.2351(2) 0.3459(3) 0.8335(2) 0.0414(6) Uani 1 1 d . . . . .
H18 H 0.169443 0.337595 0.816827 0.050 Uiso 1 1 calc R U . . .
C19 C 0.2850(3) 0.2811(3) 0.9328(2) 0.0483(7) Uani 1 1 d . . . . .
H19 H 0.253022 0.230453 0.980396 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3802(3) 0.2927(3) 0.9591(2) 0.0460(7) Uani 1 1 d . . . . .
H20 H 0.413228 0.250627 1.025118 0.055 Uiso 1 1 calc R U . . .
C21 C 0.4290(2) 0.3686(2) 0.8861(2) 0.0379(6) Uani 1 1 d . . . . .
C22 C 0.5270(3) 0.3882(3) 0.9042(3) 0.0493(7) Uani 1 1 d . . . . .
H22 H 0.564246 0.349798 0.968798 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5677(3) 0.4631(3) 0.8279(3) 0.0525(8) Uani 1 1 d . . . . .
H23 H 0.632336 0.475181 0.841820 0.063 Uiso 1 1 calc R U . . .
C24 C 0.5147(3) 0.5228(3) 0.7284(2) 0.0437(7) Uani 1 1 d . . . . .
H24 H 0.544394 0.573159 0.677452 0.052 Uiso 1 1 calc R U . . .
C25 C 0.4190(2) 0.5059(2) 0.7076(2) 0.0318(5) Uani 1 1 d . . . . .
C26 C 0.3749(2) 0.4298(2) 0.7864(2) 0.0319(5) Uani 1 1 d . . . . .
C27 C 0.3879(2) 0.6260(2) 0.5300(2) 0.0327(5) Uani 1 1 d . . . . .
H27 H 0.458403 0.633821 0.533699 0.039 Uiso 1 1 calc R U . . .
C28 C 0.3246(2) 0.6889(2) 0.4342(2) 0.0317(5) Uani 1 1 d . . . . .
C29 C 0.3719(2) 0.7631(2) 0.3557(2) 0.0349(5) Uani 1 1 d . . . . .
H29 H 0.443032 0.765200 0.367290 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3150(2) 0.8320(2) 0.2632(2) 0.0385(6) Uani 1 1 d . . . . .
C31 C 0.2090(3) 0.8262(3) 0.2462(2) 0.0413(6) Uani 1 1 d . . . . .
H31 H 0.170539 0.871108 0.182917 0.050 Uiso 1 1 calc R U . . .
C32 C 0.1613(2) 0.7559(3) 0.3209(2) 0.0393(6) Uani 1 1 d . . . . .
H32 H 0.090196 0.755045 0.307627 0.047 Uiso 1 1 calc R U . . .
C33 C 0.2166(2) 0.6843(2) 0.4177(2) 0.0320(5) Uani 1 1 d . . . . .
C34 C 0.4490(3) 0.9285(3) 0.2065(3) 0.0510(7) Uani 1 1 d . . . . .
H34A H 0.464017 0.987396 0.148084 0.077 Uiso 1 1 calc R U . . .
H34B H 0.520382 0.852391 0.215230 0.077 Uiso 1 1 calc R U . . .
H34C H 0.428500 0.958912 0.271349 0.077 Uiso 1 1 calc R U . . .
S1 S 0.36363(6) 0.82437(7) 0.78956(6) 0.0478(2) Uani 1 1 d . . . . .
F1 F 0.1645(2) 1.0241(3) 0.7856(3) 0.1086(10) Uani 1 1 d . . . . .
F2 F 0.2826(3) 0.9888(3) 0.9065(3) 0.1234(12) Uani 1 1 d . . . . .
F3 F 0.3232(3) 1.0555(3) 0.7430(3) 0.1196(11) Uani 1 1 d . . . . .
O5 O 0.3463(2) 0.8326(3) 0.68099(19) 0.0678(7) Uani 1 1 d . . . . .
O6 O 0.3051(3) 0.7583(3) 0.8677(2) 0.0737(7) Uani 1 1 d . . . . .
O7 O 0.4837(2) 0.7962(3) 0.8119(2) 0.0733(7) Uani 1 1 d . . . . .
C35 C 0.2794(4) 0.9796(4) 0.8082(4) 0.0729(11) Uani 1 1 d . . . . .
Cl1 Cl 0.0000(3) 0.2043(5) 0.9242(5) 0.1113(16) Uani 0.594(15) 1 d D . P A 1
C36A C -0.1313(7) 0.3135(13) 0.9613(10) 0.082(3) Uani 0.594(15) 1 d D . P A 1
H36A H -0.170520 0.276325 1.021978 0.099 Uiso 0.594(15) 1 calc R U P A 1
H36B H -0.184462 0.350265 0.902532 0.099 Uiso 0.594(15) 1 calc R U P A 1
Cl2A Cl -0.1094(13) 0.4240(6) 0.9955(6) 0.179(3) Uani 0.594(15) 1 d D . P A 1
Cl1A Cl -0.0328(18) 0.2407(17) 0.9264(10) 0.210(5) Uani 0.406(15) 1 d D . P A 2
C36B C -0.1328(16) 0.3579(17) 0.9775(17) 0.098(6) Uani 0.406(15) 1 d D . P A 2
H36C H -0.172366 0.327845 1.042627 0.117 Uiso 0.406(15) 1 calc R U P A 2
H36D H -0.194215 0.411007 0.926739 0.117 Uiso 0.406(15) 1 calc R U P A 2
Cl2B Cl -0.0678(5) 0.4397(7) 1.0062(6) 0.0923(19) Uani 0.406(15) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.8727(17) . ?
Fe1 O3 1.8831(18) . ?
Fe1 N1 1.977(2) . ?
Fe1 N2 1.9368(19) . ?
Fe1 N3 1.984(2) . ?
Fe1 N4 1.9405(19) . ?
O1 C16 1.327(3) . ?
O2 C13 1.374(3) . ?
O2 C17 1.418(3) . ?
O3 C33 1.321(3) . ?
O4 C30 1.373(3) . ?
O4 C34 1.418(3) . ?
N1 C1 1.329(3) . ?
N1 C9 1.370(3) . ?
N2 C8 1.418(3) . ?
N2 C10 1.298(3) . ?
N3 C18 1.318(3) . ?
N3 C26 1.369(3) . ?
N4 C25 1.422(3) . ?
N4 C27 1.302(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.403(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.354(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.417(4) . ?
C4 C5 1.405(4) . ?
C4 C9 1.406(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.402(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(3) . ?
C8 C9 1.418(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.418(3) . ?
C11 C12 1.429(3) . ?
C11 C16 1.415(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.364(4) . ?
C13 C14 1.406(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.408(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.401(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.356(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.409(4) . ?
C21 C22 1.405(4) . ?
C21 C26 1.420(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.362(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.411(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(3) . ?
C25 C26 1.410(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.427(4) . ?
C28 C29 1.416(4) . ?
C28 C33 1.417(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.369(4) . ?
C30 C31 1.401(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.365(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.412(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
S1 O5 1.428(2) . ?
S1 O6 1.435(3) . ?
S1 O7 1.430(2) . ?
S1 C35 1.800(4) . ?
F1 C35 1.330(4) . ?
F2 C35 1.316(5) . ?
F3 C35 1.332(5) . ?
Cl1 C36A 1.680(8) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C36A Cl2A 1.691(10) . ?
Cl1A C36B 1.648(15) . ?
C36B H36C 0.9700 . ?
C36B H36D 0.9700 . ?
C36B Cl2B 1.690(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 93.98(8) . . ?
O1 Fe1 N1 176.32(8) . . ?
O1 Fe1 N2 95.02(8) . . ?
O1 Fe1 N3 89.32(8) . . ?
O1 Fe1 N4 87.30(8) . . ?
O3 Fe1 N1 89.00(8) . . ?
O3 Fe1 N2 87.42(8) . . ?
O3 Fe1 N3 175.98(7) . . ?
O3 Fe1 N4 94.66(8) . . ?
N1 Fe1 N3 87.79(9) . . ?
N2 Fe1 N1 82.95(8) . . ?
N2 Fe1 N3 94.57(8) . . ?
N2 Fe1 N4 176.78(8) . . ?
N4 Fe1 N1 94.62(8) . . ?
N4 Fe1 N3 83.20(8) . . ?
C16 O1 Fe1 126.41(15) . . ?
C13 O2 C17 116.3(2) . . ?
C33 O3 Fe1 126.26(15) . . ?
C30 O4 C34 116.3(2) . . ?
C1 N1 Fe1 128.63(18) . . ?
C1 N1 C9 118.3(2) . . ?
C9 N1 Fe1 113.02(15) . . ?
C8 N2 Fe1 114.20(14) . . ?
C10 N2 Fe1 124.81(17) . . ?
C10 N2 C8 120.90(19) . . ?
C18 N3 Fe1 128.62(17) . . ?
C18 N3 C26 119.0(2) . . ?
C26 N3 Fe1 112.38(17) . . ?
C25 N4 Fe1 113.61(16) . . ?
C27 N4 Fe1 125.18(16) . . ?
C27 N4 C25 121.20(19) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(2) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 124.6(2) . . ?
C5 C4 C9 118.4(2) . . ?
C9 C4 C3 116.9(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.1(2) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7 119.8 . . ?
N2 C8 C9 113.3(2) . . ?
C7 C8 N2 127.7(2) . . ?
C7 C8 C9 119.0(2) . . ?
N1 C9 C4 122.7(2) . . ?
N1 C9 C8 116.5(2) . . ?
C4 C9 C8 120.8(2) . . ?
N2 C10 H10 117.4 . . ?
N2 C10 C11 125.3(2) . . ?
C11 C10 H10 117.4 . . ?
C10 C11 C12 116.3(2) . . ?
C16 C11 C10 123.9(2) . . ?
C16 C11 C12 119.8(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
O2 C13 C14 115.4(2) . . ?
C12 C13 O2 125.0(2) . . ?
C12 C13 C14 119.5(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
O1 C16 C11 124.3(2) . . ?
O1 C16 C15 117.9(2) . . ?
C15 C16 C11 117.8(2) . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18 118.7 . . ?
N3 C18 C19 122.7(2) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C26 117.3(2) . . ?
C22 C21 C20 125.2(3) . . ?
C22 C21 C26 117.5(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.9(2) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 N4 127.1(2) . . ?
C24 C25 C26 119.3(2) . . ?
C26 C25 N4 113.63(19) . . ?
N3 C26 C21 121.5(2) . . ?
N3 C26 C25 117.1(2) . . ?
C25 C26 C21 121.4(2) . . ?
N4 C27 H27 117.4 . . ?
N4 C27 C28 125.1(2) . . ?
C28 C27 H27 117.4 . . ?
C29 C28 C27 116.6(2) . . ?
C29 C28 C33 120.1(2) . . ?
C33 C28 C27 123.3(2) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.3(2) . . ?
C30 C29 H29 119.3 . . ?
O4 C30 C31 115.7(2) . . ?
C29 C30 O4 125.6(2) . . ?
C29 C30 C31 118.6(2) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 122.0(2) . . ?
C33 C32 H32 119.0 . . ?
O3 C33 C28 125.1(2) . . ?
O3 C33 C32 118.1(2) . . ?
C32 C33 C28 116.8(2) . . ?
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 . . ?
O5 S1 O6 113.93(16) . . ?
O5 S1 O7 115.97(16) . . ?
O5 S1 C35 103.89(18) . . ?
O6 S1 C35 103.0(2) . . ?
O7 S1 O6 114.75(17) . . ?
O7 S1 C35 102.97(17) . . ?
F1 C35 S1 111.6(3) . . ?
F1 C35 F3 105.7(4) . . ?
F2 C35 S1 112.3(3) . . ?
F2 C35 F1 108.8(4) . . ?
F2 C35 F3 106.3(4) . . ?
F3 C35 S1 111.8(3) . . ?
Cl1 C36A H36A 109.3 . . ?
Cl1 C36A H36B 109.3 . . ?
Cl1 C36A Cl2A 111.6(5) . . ?
H36A C36A H36B 108.0 . . ?
Cl2A C36A H36A 109.3 . . ?
Cl2A C36A H36B 109.3 . . ?
Cl1A C36B H36C 109.3 . . ?
Cl1A C36B H36D 109.3 . . ?
Cl1A C36B Cl2B 111.8(10) . . ?
H36C C36B H36D 107.9 . . ?
Cl2B C36B H36C 109.3 . . ?
Cl2B C36B H36D 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C16 C11 -2.5(4) . . . . ?
Fe1 O1 C16 C15 177.23(17) . . . . ?
Fe1 O3 C33 C28 -1.9(3) . . . . ?
Fe1 O3 C33 C32 179.22(17) . . . . ?
Fe1 N1 C1 C2 177.5(2) . . . . ?
Fe1 N1 C9 C4 -177.81(19) . . . . ?
Fe1 N1 C9 C8 0.9(3) . . . . ?
Fe1 N2 C8 C7 178.1(2) . . . . ?
Fe1 N2 C8 C9 -0.7(3) . . . . ?
Fe1 N2 C10 C11 5.7(4) . . . . ?
Fe1 N3 C18 C19 -179.9(2) . . . . ?
Fe1 N3 C26 C21 178.78(19) . . . . ?
Fe1 N3 C26 C25 -0.8(3) . . . . ?
Fe1 N4 C25 C24 -177.0(2) . . . . ?
Fe1 N4 C25 C26 2.4(3) . . . . ?
Fe1 N4 C27 C28 5.6(4) . . . . ?
O1 Fe1 O3 C33 -82.55(19) . . . . ?
O2 C13 C14 C15 -179.7(2) . . . . ?
O3 Fe1 O1 C16 -83.8(2) . . . . ?
O4 C30 C31 C32 -178.0(2) . . . . ?
N1 Fe1 O3 C33 99.6(2) . . . . ?
N1 C1 C2 C3 0.2(5) . . . . ?
N2 Fe1 O1 C16 3.9(2) . . . . ?
N2 Fe1 O3 C33 -177.4(2) . . . . ?
N2 C8 C9 N1 -0.1(3) . . . . ?
N2 C8 C9 C4 178.6(2) . . . . ?
N2 C10 C11 C12 177.1(2) . . . . ?
N2 C10 C11 C16 -2.8(4) . . . . ?
N3 Fe1 O1 C16 98.5(2) . . . . ?
N3 C18 C19 C20 0.5(5) . . . . ?
N4 Fe1 O1 C16 -178.3(2) . . . . ?
N4 Fe1 O3 C33 5.1(2) . . . . ?
N4 C25 C26 N3 -1.0(3) . . . . ?
N4 C25 C26 C21 179.4(2) . . . . ?
N4 C27 C28 C29 176.7(2) . . . . ?
N4 C27 C28 C33 -0.3(4) . . . . ?
C1 N1 C9 C4 0.4(4) . . . . ?
C1 N1 C9 C8 179.1(2) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 -178.5(3) . . . . ?
C2 C3 C4 C9 0.0(4) . . . . ?
C3 C4 C5 C6 179.1(3) . . . . ?
C3 C4 C9 N1 -0.2(4) . . . . ?
C3 C4 C9 C8 -178.8(2) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C5 C4 C9 N1 178.4(2) . . . . ?
C5 C4 C9 C8 -0.3(4) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 N2 -178.2(2) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 C8 C9 N1 -179.1(2) . . . . ?
C7 C8 C9 C4 -0.4(4) . . . . ?
C8 N2 C10 C11 -177.9(2) . . . . ?
C9 N1 C1 C2 -0.4(4) . . . . ?
C9 C4 C5 C6 0.7(4) . . . . ?
C10 N2 C8 C7 1.4(4) . . . . ?
C10 N2 C8 C9 -177.5(2) . . . . ?
C10 C11 C12 C13 179.5(2) . . . . ?
C10 C11 C16 O1 0.9(4) . . . . ?
C10 C11 C16 C15 -178.8(2) . . . . ?
C11 C12 C13 O2 -179.1(2) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C12 C11 C16 O1 -179.0(2) . . . . ?
C12 C11 C16 C15 1.4(4) . . . . ?
C12 C13 C14 C15 2.1(4) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C14 C15 C16 O1 179.9(2) . . . . ?
C14 C15 C16 C11 -0.4(4) . . . . ?
C16 C11 C12 C13 -0.6(4) . . . . ?
C17 O2 C13 C12 -15.6(4) . . . . ?
C17 O2 C13 C14 166.3(3) . . . . ?
C18 N3 C26 C21 -1.7(4) . . . . ?
C18 N3 C26 C25 178.7(2) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C19 C20 C21 C22 179.8(3) . . . . ?
C19 C20 C21 C26 -0.3(4) . . . . ?
C20 C21 C22 C23 179.6(3) . . . . ?
C20 C21 C26 N3 1.6(4) . . . . ?
C20 C21 C26 C25 -178.8(2) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C22 C21 C26 N3 -178.6(2) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 N4 179.8(3) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 N3 178.5(2) . . . . ?
C24 C25 C26 C21 -1.1(4) . . . . ?
C25 N4 C27 C28 -175.7(2) . . . . ?
C26 N3 C18 C19 0.7(4) . . . . ?
C26 C21 C22 C23 -0.2(4) . . . . ?
C27 N4 C25 C24 4.1(4) . . . . ?
C27 N4 C25 C26 -176.5(2) . . . . ?
C27 C28 C29 C30 -176.9(2) . . . . ?
C27 C28 C33 O3 -1.8(4) . . . . ?
C27 C28 C33 C32 177.2(2) . . . . ?
C28 C29 C30 O4 178.3(2) . . . . ?
C28 C29 C30 C31 -1.1(4) . . . . ?
C29 C28 C33 O3 -178.7(2) . . . . ?
C29 C28 C33 C32 0.3(4) . . . . ?
C29 C30 C31 C32 1.4(4) . . . . ?
C30 C31 C32 C33 -1.0(4) . . . . ?
C31 C32 C33 O3 179.1(2) . . . . ?
C31 C32 C33 C28 0.1(4) . . . . ?
C33 C28 C29 C30 0.2(4) . . . . ?
C34 O4 C30 C29 -7.7(4) . . . . ?
C34 O4 C30 C31 171.7(2) . . . . ?
O5 S1 C35 F1 55.7(4) . . . . ?
O5 S1 C35 F2 178.2(3) . . . . ?
O5 S1 C35 F3 -62.4(3) . . . . ?
O6 S1 C35 F1 -63.3(4) . . . . ?
O6 S1 C35 F2 59.2(4) . . . . ?
O6 S1 C35 F3 178.5(3) . . . . ?
O7 S1 C35 F1 177.1(3) . . . . ?
O7 S1 C35 F2 -60.4(4) . . . . ?
O7 S1 C35 F3 58.9(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
- Detector area scaling
;
