# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_rdt55-280k
_database_code_depnum_ccdc_archive 'CCDC 2175687'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_rdt55-280k          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Several crystals were tried but the sample always diffracted poorly at high angles
;
_vrf_PLAT420_rdt55-280k          
;
PROBLEM: D-H Bond Without Acceptor  O12      --H12A     .     Please Check
RESPONSE: Attempts were made to reorient the H atom with a DFIX command but this was unsuccessful
;
# Added during the CSD deposition process: Monday 30 May 2022 09:01 AM
# end Validation Reply Form

_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2, N O3, C H4 O'
_chemical_formula_sum            'C33 H24 Cl2 Fe N5 O6'
_chemical_formula_weight         713.32
_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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.27045(20)
_cell_length_b                   12.7798(2)
_cell_length_c                   24.3948(4)
_cell_angle_alpha                96.6399(13)
_cell_angle_beta                 100.2941(14)
_cell_angle_gamma                100.1584(16)
_cell_volume                     3064.99(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1630
_cell_measurement_theta_min      1.8610
_shelx_estimated_absorpt_T_max   0.499
_shelx_estimated_absorpt_T_min   0.247
_exptl_absorpt_coefficient_mu    6.023
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 2 0.1060
-5 -1 5 0.0547
0 -1 5 0.0833
4 1 -5 0.0733
1 -5 -4 0.1079
2 0 5 0.1189
-1 5 -4 0.0771
-2 -3 -5 0.1056
2 5 4 0.1366
0 -5 -1 0.0903
2 -4 5 0.1336
-5 2 3 0.0530

_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.134
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34803
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        55.083
_diffrn_reflns_theta_max         55.083
_diffrn_reflns_theta_min         1.862
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -23.00   0.50    1.00    --  -40.91 -53.00 -89.00  162
  2  ω    -58.00  22.00   0.50    1.00    --  -40.91  53.00  55.00  160
  3  ω    -22.00  58.00   0.50    1.00    --   40.91 -53.00 -89.00  160
  4  ω     24.00 104.00   0.50    1.00    --   40.91  53.00  55.00  160
  5  ω     79.00 157.00   0.50    5.00    --   96.59  53.00  55.00  156
  6  ω     34.00 114.00   0.50    5.00    --   96.59 -53.00 -89.00  160
  7  ω    -50.00  27.00   0.50    1.00    --  -40.91  25.00  30.00  154
  8  ω   -109.00 -32.00   0.50    1.00    --  -40.91 -25.00 150.00  154
  9  ω    -77.00  14.00   0.50    1.00    --  -40.91 104.00 -90.00  182
 10  ω   -114.00 -19.00   0.50    1.00    --  -40.91 -12.00   0.00  190
 11  ω   -104.00 -25.00   0.50    1.00    --  -40.91 -50.00-120.00  158
 12  ω     21.00 105.00   0.50    1.00    --   40.91  63.00 150.00  168
 13  ω     16.00  42.00   0.50    1.00    --   40.91  80.00 175.39   52
 14  ω     16.00  42.00   0.50    1.00    --   40.91  78.00 136.37   52
 15  ω    -13.00  77.00   0.50    1.00    --   40.91-104.00  90.00  180
 16  ω    -13.00  77.00   0.50    1.00    --   40.91-104.00 120.00  180
 17  ω     15.00  42.00   0.50    1.00    --   40.91  77.00 100.54   54
 18  ω     16.00  42.00   0.50    1.00    --   40.91  80.00-139.40   52
 19  ω     15.00  42.00   0.50    1.00    --   40.91  81.00-114.64   54
 20  ω     16.00  42.00   0.50    1.00    --   40.91  79.00  46.15   52
 21  ω     16.00  42.00   0.50    1.00    --   40.91  80.00 -40.56   52
 22  ω     29.00 105.00   0.50    1.00    --   40.91  37.00   0.00  152
 23  ω     16.00  42.00   0.50    1.00    --   40.91  79.00-162.37   52
 24  ω    -23.00  53.00   0.50    1.00    --   40.91 -37.00  90.00  152
 25  ω     83.00 157.00   0.50    5.00    --   96.59  77.00 -30.00  148
 26  ω     83.00 157.00   0.50    5.00    --   96.59  77.00 150.00  148
 27  ω     88.00 157.00   0.50    5.00    --   96.59  25.00  30.00  138
 28  ω     33.00 115.00   0.50    5.00    --   96.59 -59.00 -30.00  164
 29  ω     88.00 157.00   0.50    5.00    --   96.59  25.00 -90.00  138
 30  ω     81.00 157.00   0.50    5.00    --   96.59 117.00  60.00  152
 31  ω     75.00 157.00   0.50    5.00    --   96.59  68.00 120.00  164
 32  ω     33.00 126.00   0.50    5.00    --   96.59-144.00 -90.00  186
 33  ω     34.00 110.00   0.50    5.00    --   96.59 -42.00   0.00  152
 34  ω     83.00 157.00   0.50    5.00    --   96.59  17.00 150.00  148
 35  ω     32.00 122.00   0.50    5.00    --   96.59 -77.00-120.00  180
 36  ω     26.00 110.00   0.50    5.00    --   96.59 -17.00  30.00  168
 37  ω     33.00 126.00   0.50    5.00    --   96.59-144.00  90.00  186
 38  ω     34.00 110.00   0.50    5.00    --   96.59 -42.00-180.00  152
 39  ω     29.00 105.00   0.50    5.00    --   96.59 -25.00-150.00  152
 40  ω     31.00 106.00   0.50    5.00    --   96.59 -33.00  90.00  150
 41  ω     83.00 157.00   0.50    5.00    --   96.59  17.00   0.00  148
 42  ω     33.00 126.00   0.50    5.00    --   96.59-144.00 -60.00  186
 43  ω     84.00 157.00   0.50    5.00    --   96.59  42.00-120.00  146
 44  ω     27.00 105.00   0.50    5.00    --   96.59 -96.00  90.00  156
 45  ω     34.00 113.00   0.50    5.00    --   96.59 -50.00  90.00  158
 46  ω     31.00 124.00   0.50    5.00    --   96.59 -86.00 -60.00  186
 47  ω     32.00 109.00   0.50    5.00    --   96.59-117.00 -60.00  154
 48  ω     32.00 109.00   0.50    5.00    --   96.59-117.00  90.00  154
 49  ω     33.00 126.00   0.50    5.00    --   96.59-144.00-150.00  186
 50  ω     32.00 122.00   0.50    5.00    --   96.59 -77.00  90.00  180
 51  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00-150.00  166
 52  ω   -104.00 -21.00   0.50    1.00    --  -40.91 -63.00  30.00  166
 53  ω   -104.00 -25.00   0.50    1.00    --  -40.91 -50.00  90.00  158
 54  ω     16.00  42.00   0.50    1.00    --   40.91  80.00 161.05   52
 55  ω     16.00  42.00   0.50    1.00    --   40.91  80.00  -7.25   52
 56  ω     16.00  42.00   0.50    1.00    --   40.91  79.00 -69.31   52
 57  ω     15.00  42.00   0.50    1.00    --   40.91  82.00  59.00   54
 58  ω     16.00  42.00   0.50    1.00    --   40.91  78.00  12.07   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                5723
_reflns_number_total             7701
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (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         0.587
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         7701
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.117
_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)+(0.1001P)²+0.9619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 O8, N10, O10, O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6, N9, O7, O5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C37(H37),
 C38(H38), C39(H39), C42(H42), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50),
  C51(H51), C53(H53), C54(H54), C55(H55), C58(H58), C60(H60), C62(H62), C63(H63)
3.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C65(H65A,H65B,H65C)
3.c Idealised tetrahedral OH refined as rotating group:
 O11(H11), O12(H12A)
;
_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 0.53740(7) 0.85206(6) 0.87688(3) 0.0511(3) Uani 1 1 d . . . . .
Cl1 Cl 0.05622(16) 1.06098(15) 0.69006(7) 0.1029(6) Uani 1 1 d . . . . .
Cl2 Cl 0.22055(18) 0.67496(15) 1.09905(8) 0.1067(6) Uani 1 1 d . . . . .
O1 O 0.4375(3) 0.9612(3) 0.87535(12) 0.0589(8) Uani 1 1 d . . . . .
O2 O 0.3970(3) 0.7492(3) 0.88915(13) 0.0616(8) Uani 1 1 d . . . . .
N1 N 0.6499(4) 0.7424(3) 0.87527(16) 0.0555(10) Uani 1 1 d . . . . .
N2 N 0.4782(4) 0.7972(3) 0.79776(15) 0.0526(9) Uani 1 1 d . . . . .
N3 N 0.6940(4) 0.9558(3) 0.86660(16) 0.0524(9) Uani 1 1 d . . . . .
N4 N 0.6073(4) 0.9084(3) 0.95570(15) 0.0497(9) Uani 1 1 d . . . . .
C1 C 0.7329(5) 0.7174(4) 0.9174(2) 0.0635(13) Uani 1 1 d . . . . .
H1 H 0.741527 0.754234 0.953461 0.076 Uiso 1 1 calc R U . . .
C2 C 0.8081(6) 0.6381(4) 0.9100(3) 0.0752(15) Uani 1 1 d . . . . .
H2 H 0.864261 0.621824 0.940863 0.090 Uiso 1 1 calc R U . . .
C3 C 0.7989(6) 0.5846(4) 0.8577(3) 0.0759(15) Uani 1 1 d . . . . .
H3 H 0.851616 0.533749 0.852170 0.091 Uiso 1 1 calc R U . . .
C4 C 0.7086(5) 0.6067(4) 0.8115(2) 0.0645(13) Uani 1 1 d . . . . .
C5 C 0.6872(6) 0.5541(5) 0.7556(3) 0.0819(17) Uani 1 1 d . . . . .
H5 H 0.735283 0.501410 0.746829 0.098 Uiso 1 1 calc R U . . .
C6 C 0.5961(7) 0.5804(5) 0.7144(3) 0.0869(18) Uani 1 1 d . . . . .
H6 H 0.582065 0.544633 0.677769 0.104 Uiso 1 1 calc R U . . .
C7 C 0.5237(6) 0.6593(5) 0.7258(2) 0.0774(16) Uani 1 1 d . . . . .
H7 H 0.462359 0.675572 0.696665 0.093 Uiso 1 1 calc R U . . .
C8 C 0.5410(5) 0.7135(4) 0.77884(19) 0.0568(12) Uani 1 1 d . . . . .
C9 C 0.6352(5) 0.6855(4) 0.8218(2) 0.0564(12) Uani 1 1 d . . . . .
C10 C 0.3892(5) 0.8313(4) 0.7629(2) 0.0599(12) Uani 1 1 d . . . . .
H10 H 0.365225 0.796193 0.725914 0.072 Uiso 1 1 calc R U . . .
C11 C 0.3263(5) 0.9178(4) 0.7771(2) 0.0585(12) Uani 1 1 d . . . . .
C12 C 0.2343(5) 0.9457(4) 0.7336(2) 0.0681(14) Uani 1 1 d . . . . .
H12 H 0.215195 0.905701 0.697745 0.082 Uiso 1 1 calc R U . . .
C13 C 0.1738(5) 1.0296(5) 0.7434(2) 0.0708(15) Uani 1 1 d . . . . .
C14 C 0.2037(5) 1.0939(5) 0.7957(2) 0.0715(15) Uani 1 1 d . . . . .
H14 H 0.163606 1.152983 0.801487 0.086 Uiso 1 1 calc R U . . .
C15 C 0.2934(5) 1.0691(4) 0.8389(2) 0.0638(13) Uani 1 1 d . . . . .
H15 H 0.313661 1.112283 0.873934 0.077 Uiso 1 1 calc R U . . .
C16 C 0.3548(5) 0.9805(4) 0.8314(2) 0.0552(12) Uani 1 1 d . . . . .
C17 C 0.7278(5) 0.9804(4) 0.8194(2) 0.0641(13) Uani 1 1 d . . . . .
H17 H 0.673772 0.945013 0.785251 0.077 Uiso 1 1 calc R U . . .
C18 C 0.8419(6) 1.0577(5) 0.8187(3) 0.0751(15) Uani 1 1 d . . . . .
H18 H 0.862371 1.073171 0.784538 0.090 Uiso 1 1 calc R U . . .
C19 C 0.9230(6) 1.1104(5) 0.8679(3) 0.0752(15) Uani 1 1 d . . . . .
H19 H 0.999792 1.161134 0.867607 0.090 Uiso 1 1 calc R U . . .
C20 C 0.8897(5) 1.0875(4) 0.9189(2) 0.0608(13) Uani 1 1 d . . . . .
C21 C 0.9634(6) 1.1396(4) 0.9728(3) 0.0734(15) Uani 1 1 d . . . . .
H21 H 1.040823 1.191877 0.975643 0.088 Uiso 1 1 calc R U . . .
C22 C 0.9226(5) 1.1143(4) 1.0195(3) 0.0743(15) Uani 1 1 d . . . . .
H22 H 0.974165 1.148629 1.054302 0.089 Uiso 1 1 calc R U . . .
C23 C 0.8051(5) 1.0380(4) 1.0182(2) 0.0632(13) Uani 1 1 d . . . . .
H23 H 0.778699 1.022820 1.051405 0.076 Uiso 1 1 calc R U . . .
C24 C 0.7293(5) 0.9859(4) 0.9664(2) 0.0528(12) Uani 1 1 d . . . . .
C25 C 0.7729(5) 1.0098(4) 0.9169(2) 0.0529(12) Uani 1 1 d . . . . .
C26 C 0.5458(5) 0.8841(4) 0.9962(2) 0.0574(12) Uani 1 1 d . . . . .
H26 H 0.582174 0.922775 1.031979 0.069 Uiso 1 1 calc R U . . .
C27 C 0.4285(5) 0.8038(4) 0.9901(2) 0.0564(12) Uani 1 1 d . . . . .
C28 C 0.3814(5) 0.7828(4) 1.0395(2) 0.0673(14) Uani 1 1 d . . . . .
H28 H 0.422952 0.825576 1.073796 0.081 Uiso 1 1 calc R U . . .
C29 C 0.2755(6) 0.7004(5) 1.0374(3) 0.0784(17) Uani 1 1 d . . . . .
C30 C 0.2107(6) 0.6355(5) 0.9868(3) 0.0819(17) Uani 1 1 d . . . . .
H30 H 0.138438 0.579651 0.985881 0.098 Uiso 1 1 calc R U . . .
C31 C 0.2540(5) 0.6545(4) 0.9380(3) 0.0722(15) Uani 1 1 d . . . . .
H31 H 0.210071 0.610708 0.904275 0.087 Uiso 1 1 calc R U . . .
C32 C 0.3621(5) 0.7376(4) 0.9375(2) 0.0601(13) Uani 1 1 d . . . . .
Fe2 Fe 0.14258(8) 0.43004(7) 0.62678(3) 0.0657(3) Uani 1 1 d . . . . .
Cl3 Cl 0.42981(16) 0.63475(12) 0.39964(6) 0.0889(5) Uani 1 1 d . . . . .
Cl4 Cl -0.0148(2) 0.83947(14) 0.82388(7) 0.1058(6) Uani 1 1 d . . . . .
O3 O 0.2956(3) 0.5148(3) 0.61007(15) 0.0713(9) Uani 1 1 d . . . . .
O4 O 0.0465(4) 0.5432(3) 0.63250(15) 0.0783(10) Uani 1 1 d . . . . .
N5 N -0.0286(5) 0.3201(4) 0.6299(2) 0.0740(12) Uani 1 1 d . . . . .
N6 N 0.0630(4) 0.3813(3) 0.54301(18) 0.0605(10) Uani 1 1 d . . . . .
N7 N 0.2450(5) 0.3053(4) 0.6368(3) 0.0831(14) Uani 1 1 d . . . . .
N8 N 0.2216(4) 0.4630(4) 0.7113(2) 0.0749(13) Uani 1 1 d . . . . .
C33 C -0.0692(6) 0.2952(6) 0.6758(3) 0.0928(19) Uani 1 1 d . . . . .
H33 H -0.019944 0.330852 0.710757 0.111 Uiso 1 1 calc R U . . .
C34 C -0.1859(8) 0.2157(7) 0.6734(4) 0.110(3) Uani 1 1 d . . . . .
H34 H -0.212279 0.198683 0.706362 0.132 Uiso 1 1 calc R U . . .
C35 C -0.2583(7) 0.1649(6) 0.6227(5) 0.113(3) Uani 1 1 d . . . . .
H35 H -0.334863 0.112606 0.621148 0.135 Uiso 1 1 calc R U . . .
C36 C -0.2210(6) 0.1888(5) 0.5722(4) 0.0878(19) Uani 1 1 d . . . . .
C37 C -0.2932(7) 0.1439(5) 0.5176(4) 0.103(2) Uani 1 1 d . . . . .
H37 H -0.371294 0.091357 0.512703 0.124 Uiso 1 1 calc R U . . .
C38 C -0.2496(7) 0.1767(6) 0.4726(4) 0.108(2) Uani 1 1 d . . . . .
H38 H -0.299011 0.146682 0.436754 0.130 Uiso 1 1 calc R U . . .
C39 C -0.1327(6) 0.2543(5) 0.4780(3) 0.0892(18) Uani 1 1 d . . . . .
H39 H -0.105048 0.274581 0.445815 0.107 Uiso 1 1 calc R U . . .
C40 C -0.0576(5) 0.3012(4) 0.5303(3) 0.0700(15) Uani 1 1 d . . . . .
C41 C -0.1033(5) 0.2692(4) 0.5781(3) 0.0723(15) Uani 1 1 d . . . . .
C42 C 0.1119(5) 0.4205(4) 0.5029(2) 0.0646(14) Uani 1 1 d . . . . .
H42 H 0.061973 0.396924 0.466488 0.077 Uiso 1 1 calc R U . . .
C43 C 0.2344(5) 0.4962(4) 0.5089(2) 0.0585(12) Uani 1 1 d . . . . .
C44 C 0.2713(6) 0.5291(4) 0.4599(2) 0.0678(14) Uani 1 1 d . . . . .
H44 H 0.213852 0.502294 0.425247 0.081 Uiso 1 1 calc R U . . .
C45 C 0.3878(6) 0.5984(4) 0.4618(3) 0.0692(14) Uani 1 1 d . . . . .
C46 C 0.4728(6) 0.6410(4) 0.5133(3) 0.0741(15) Uani 1 1 d . . . . .
H46 H 0.552591 0.689508 0.514436 0.089 Uiso 1 1 calc R U . . .
C47 C 0.4414(5) 0.6128(4) 0.5620(3) 0.0718(15) Uani 1 1 d . . . . .
H47 H 0.500183 0.642296 0.596073 0.086 Uiso 1 1 calc R U . . .
C48 C 0.3210(5) 0.5394(4) 0.5619(2) 0.0630(13) Uani 1 1 d . . . . .
C49 C 0.2483(7) 0.2259(5) 0.5976(4) 0.106(2) Uani 1 1 d . . . . .
H49 H 0.198386 0.221893 0.561367 0.127 Uiso 1 1 calc R U . . .
C50 C 0.3262(10) 0.1462(6) 0.6093(6) 0.144(4) Uani 1 1 d . . . . .
H50 H 0.326263 0.090214 0.581320 0.173 Uiso 1 1 calc R U . . .
C51 C 0.4002(10) 0.1536(9) 0.6619(6) 0.153(5) Uani 1 1 d . . . . .
H51 H 0.451319 0.101990 0.670031 0.183 Uiso 1 1 calc R U . . .
C52 C 0.4011(8) 0.2368(7) 0.7040(5) 0.120(3) Uani 1 1 d . . . . .
C53 C 0.4778(10) 0.2526(10) 0.7599(6) 0.154(5) Uani 1 1 d . . . . .
H53 H 0.535653 0.206433 0.769766 0.185 Uiso 1 1 calc R U . . .
C54 C 0.4686(9) 0.3315(11) 0.7980(5) 0.153(5) Uani 1 1 d . . . . .
H54 H 0.518462 0.338618 0.834520 0.184 Uiso 1 1 calc R U . . .
C55 C 0.3848(7) 0.4056(7) 0.7848(3) 0.118(3) Uani 1 1 d . . . . .
H55 H 0.380546 0.461070 0.812305 0.141 Uiso 1 1 calc R U . . .
C56 C 0.3101(6) 0.3954(6) 0.7314(3) 0.088(2) Uani 1 1 d . . . . .
C57 C 0.3191(6) 0.3120(6) 0.6897(4) 0.091(2) Uani 1 1 d . . . . .
C58 C 0.1961(5) 0.5357(5) 0.7455(2) 0.0778(16) Uani 1 1 d . . . . .
H58 H 0.239076 0.542000 0.783025 0.093 Uiso 1 1 calc R U . . .
C59 C 0.1078(5) 0.6094(5) 0.7326(2) 0.0719(15) Uani 1 1 d . . . . .
C60 C 0.0893(6) 0.6811(5) 0.7771(2) 0.0791(16) Uani 1 1 d . . . . .
H60 H 0.135558 0.681434 0.813538 0.095 Uiso 1 1 calc R U . . .
C61 C 0.0046(6) 0.7501(5) 0.7675(3) 0.0807(16) Uani 1 1 d . . . . .
C62 C -0.0656(6) 0.7516(5) 0.7136(3) 0.0812(16) Uani 1 1 d . . . . .
H62 H -0.124224 0.798826 0.707501 0.097 Uiso 1 1 calc R U . . .
C63 C -0.0478(6) 0.6831(5) 0.6696(2) 0.0778(16) Uani 1 1 d . . . . .
H63 H -0.093325 0.686172 0.633489 0.093 Uiso 1 1 calc R U . . .
C64 C 0.0363(5) 0.6081(5) 0.6767(2) 0.0713(15) Uani 1 1 d . . . . .
O5 O 0.5660(7) 0.9181(6) 0.5988(3) 0.168(2) Uani 1 1 d . . . . .
O6 O 0.5397(11) 0.9371(8) 0.6779(4) 0.236(5) Uani 1 1 d . . . . .
O7 O 0.6728(9) 0.8470(8) 0.6557(5) 0.237(4) Uani 1 1 d . . . . .
N9 N 0.5951(6) 0.9002(5) 0.6472(3) 0.1101(18) Uani 1 1 d . . . . .
O8 O 0.0855(9) 0.3089(5) 0.8188(4) 0.212(3) Uani 1 1 d . . . . .
O9 O -0.0483(12) 0.4056(10) 0.8056(4) 0.274(5) Uani 1 1 d . . . . .
O10 O 0.0703(9) 0.4300(9) 0.8754(5) 0.252(4) Uani 1 1 d . . . . .
N10 N 0.0420(10) 0.3781(5) 0.8323(4) 0.139(3) Uani 1 1 d . . . . .
O11 O 0.7310(10) 0.6989(7) 1.0558(3) 0.202(4) Uani 1 1 d . . . . .
H11 H 0.773996 0.696437 1.087167 0.302 Uiso 1 1 calc R U . . .
C66 C 0.6287(9) 0.6149(7) 1.0410(4) 0.142(3) Uani 1 1 d . . . . .
H66A H 0.657104 0.556232 1.021313 0.212 Uiso 1 1 calc R U . . .
H66B H 0.554914 0.634141 1.016805 0.212 Uiso 1 1 calc R U . . .
H66C H 0.600046 0.593653 1.074117 0.212 Uiso 1 1 calc R U . . .
O12 O 0.8097(9) 0.8146(7) 0.5535(4) 0.185(3) Uani 1 1 d . . . . .
H12A H 0.730599 0.819213 0.552148 0.277 Uiso 1 1 calc R U . . .
C65 C 0.8827(13) 0.9103(9) 0.5527(5) 0.187(5) Uani 1 1 d . . . . .
H65A H 0.939245 0.904345 0.525633 0.280 Uiso 1 1 calc R U . . .
H65B H 0.937988 0.937645 0.589407 0.280 Uiso 1 1 calc R U . . .
H65C H 0.823730 0.958602 0.542550 0.280 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 1.872(3) . ?
Fe1 O2 1.864(3) . ?
Fe1 N1 1.969(4) . ?
Fe1 N2 1.924(4) . ?
Fe1 N3 1.969(4) . ?
Fe1 N4 1.933(4) . ?
Cl1 C13 1.745(5) . ?
Cl2 C29 1.744(6) . ?
O1 C16 1.320(5) . ?
O2 C32 1.310(6) . ?
N1 C1 1.321(6) . ?
N1 C9 1.388(6) . ?
N2 C8 1.416(6) . ?
N2 C10 1.303(6) . ?
N3 C17 1.317(6) . ?
N3 C25 1.376(6) . ?
N4 C24 1.416(6) . ?
N4 C26 1.302(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.356(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.415(8) . ?
C4 C5 1.410(7) . ?
C4 C9 1.388(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.360(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.362(7) . ?
C8 C9 1.417(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.416(7) . ?
C11 C12 1.412(7) . ?
C11 C16 1.419(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.350(7) . ?
C13 C14 1.388(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.398(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.358(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.399(7) . ?
C20 C21 1.417(7) . ?
C20 C25 1.405(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.337(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.405(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(6) . ?
C24 C25 1.408(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.412(7) . ?
C27 C28 1.412(7) . ?
C27 C32 1.435(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.362(8) . ?
C29 C30 1.389(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.397(7) . ?
Fe2 O3 1.881(4) . ?
Fe2 O4 1.895(4) . ?
Fe2 N5 2.067(5) . ?
Fe2 N6 2.040(4) . ?
Fe2 N7 2.074(5) . ?
Fe2 N8 2.040(5) . ?
Cl3 C45 1.740(6) . ?
Cl4 C61 1.746(6) . ?
O3 C48 1.309(6) . ?
O4 C64 1.313(6) . ?
N5 C33 1.315(7) . ?
N5 C41 1.378(7) . ?
N6 C40 1.422(7) . ?
N6 C42 1.288(6) . ?
N7 C49 1.321(8) . ?
N7 C57 1.360(8) . ?
N8 C56 1.424(7) . ?
N8 C58 1.271(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.416(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.349(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.405(10) . ?
C36 C37 1.404(10) . ?
C36 C41 1.415(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.341(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.391(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.375(8) . ?
C40 C41 1.410(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.418(7) . ?
C43 C44 1.403(7) . ?
C43 C48 1.421(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.347(7) . ?
C45 C46 1.384(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.358(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.414(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.426(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.353(14) . ?
C51 H51 0.9300 . ?
C51 C52 1.387(14) . ?
C52 C53 1.421(14) . ?
C52 C57 1.418(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.319(15) . ?
C54 H54 0.9300 . ?
C54 C55 1.414(12) . ?
C55 H55 0.9300 . ?
C55 C56 1.368(9) . ?
C56 C57 1.413(10) . ?
C58 H58 0.9300 . ?
C58 C59 1.441(8) . ?
C59 C60 1.400(8) . ?
C59 C64 1.427(8) . ?
C60 H60 0.9300 . ?
C60 C61 1.354(8) . ?
C61 C62 1.386(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.364(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.404(8) . ?
O5 N9 1.224(8) . ?
O6 N9 1.128(9) . ?
O7 N9 1.144(9) . ?
O8 N10 1.102(8) . ?
O9 N10 1.166(11) . ?
O10 N10 1.136(11) . ?
O11 H11 0.8200 . ?
O11 C66 1.328(10) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
O12 H12A 0.8200 . ?
O12 C65 1.322(12) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 176.11(15) . . ?
O1 Fe1 N2 94.94(14) . . ?
O1 Fe1 N3 89.03(14) . . ?
O1 Fe1 N4 86.84(13) . . ?
O2 Fe1 O1 94.21(14) . . ?
O2 Fe1 N1 89.30(15) . . ?
O2 Fe1 N2 87.34(15) . . ?
O2 Fe1 N3 176.28(14) . . ?
O2 Fe1 N4 95.28(16) . . ?
N2 Fe1 N1 83.53(15) . . ?
N2 Fe1 N3 94.21(16) . . ?
N2 Fe1 N4 176.72(16) . . ?
N3 Fe1 N1 87.52(15) . . ?
N4 Fe1 N1 94.52(15) . . ?
N4 Fe1 N3 83.05(16) . . ?
C16 O1 Fe1 126.8(3) . . ?
C32 O2 Fe1 126.5(3) . . ?
C1 N1 Fe1 128.7(3) . . ?
C1 N1 C9 118.5(4) . . ?
C9 N1 Fe1 112.8(3) . . ?
C8 N2 Fe1 114.0(3) . . ?
C10 N2 Fe1 125.2(3) . . ?
C10 N2 C8 120.8(4) . . ?
C17 N3 Fe1 128.8(4) . . ?
C17 N3 C25 118.5(4) . . ?
C25 N3 Fe1 112.6(3) . . ?
C24 N4 Fe1 114.3(3) . . ?
C26 N4 Fe1 124.3(3) . . ?
C26 N4 C24 121.2(4) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(5) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(5) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 124.9(5) . . ?
C9 C4 C3 117.8(5) . . ?
C9 C4 C5 117.4(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(5) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(5) . . ?
C8 C7 H7 119.4 . . ?
N2 C8 C9 114.0(4) . . ?
C7 C8 N2 128.7(5) . . ?
C7 C8 C9 117.3(4) . . ?
N1 C9 C4 121.7(4) . . ?
N1 C9 C8 115.6(4) . . ?
C4 C9 C8 122.7(4) . . ?
N2 C10 H10 117.5 . . ?
N2 C10 C11 124.9(4) . . ?
C11 C10 H10 117.5 . . ?
C10 C11 C16 124.0(4) . . ?
C12 C11 C10 117.3(5) . . ?
C12 C11 C16 118.6(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 Cl1 120.6(5) . . ?
C12 C13 C14 121.4(5) . . ?
C14 C13 Cl1 118.0(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(5) . . ?
C16 C15 H15 119.2 . . ?
O1 C16 C11 123.9(4) . . ?
O1 C16 C15 117.7(4) . . ?
C15 C16 C11 118.4(4) . . ?
N3 C17 H17 118.8 . . ?
N3 C17 C18 122.4(5) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(5) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C21 124.4(5) . . ?
C19 C20 C25 118.1(5) . . ?
C25 C20 C21 117.5(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 118.7 . . ?
C21 C22 C23 122.7(5) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.7(5) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 N4 127.8(4) . . ?
C23 C24 C25 119.2(5) . . ?
C25 C24 N4 113.0(4) . . ?
N3 C25 C20 121.6(4) . . ?
N3 C25 C24 117.0(4) . . ?
C20 C25 C24 121.4(5) . . ?
N4 C26 H26 117.4 . . ?
N4 C26 C27 125.3(5) . . ?
C27 C26 H26 117.4 . . ?
C26 C27 C28 117.5(5) . . ?
C26 C27 C32 123.4(4) . . ?
C28 C27 C32 118.9(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 Cl2 119.7(5) . . ?
C28 C29 C30 121.1(5) . . ?
C30 C29 Cl2 119.1(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.5(6) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(6) . . ?
C32 C31 H31 119.0 . . ?
O2 C32 C27 124.3(5) . . ?
O2 C32 C31 117.7(5) . . ?
C31 C32 C27 117.9(5) . . ?
O3 Fe2 O4 95.06(16) . . ?
O3 Fe2 N5 168.91(18) . . ?
O3 Fe2 N6 90.82(17) . . ?
O3 Fe2 N7 90.44(17) . . ?
O3 Fe2 N8 92.06(17) . . ?
O4 Fe2 N5 90.21(17) . . ?
O4 Fe2 N6 93.96(15) . . ?
O4 Fe2 N7 168.79(19) . . ?
O4 Fe2 N8 90.69(17) . . ?
N5 Fe2 N7 86.10(18) . . ?
N6 Fe2 N5 79.1(2) . . ?
N6 Fe2 N7 95.7(2) . . ?
N6 Fe2 N8 174.29(18) . . ?
N8 Fe2 N5 97.6(2) . . ?
N8 Fe2 N7 79.3(2) . . ?
C48 O3 Fe2 130.6(3) . . ?
C64 O4 Fe2 130.8(3) . . ?
C33 N5 Fe2 126.2(5) . . ?
C33 N5 C41 119.2(6) . . ?
C41 N5 Fe2 114.6(4) . . ?
C40 N6 Fe2 115.3(4) . . ?
C42 N6 Fe2 124.6(4) . . ?
C42 N6 C40 120.1(5) . . ?
C49 N7 Fe2 126.9(5) . . ?
C49 N7 C57 119.2(6) . . ?
C57 N7 Fe2 113.8(4) . . ?
C56 N8 Fe2 114.8(4) . . ?
C58 N8 Fe2 125.4(4) . . ?
C58 N8 C56 119.9(5) . . ?
N5 C33 H33 119.1 . . ?
N5 C33 C34 121.7(7) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(7) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.8(7) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C41 115.7(7) . . ?
C37 C36 C35 125.8(7) . . ?
C37 C36 C41 118.5(7) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(7) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 121.9(8) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(7) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 N6 127.8(6) . . ?
C39 C40 C41 118.0(6) . . ?
C41 C40 N6 114.1(5) . . ?
N5 C41 C36 122.4(6) . . ?
N5 C41 C40 116.8(5) . . ?
C40 C41 C36 120.7(7) . . ?
N6 C42 H42 116.8 . . ?
N6 C42 C43 126.4(5) . . ?
C43 C42 H42 116.8 . . ?
C42 C43 C48 123.0(5) . . ?
C44 C43 C42 118.1(5) . . ?
C44 C43 C48 118.9(5) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.8(5) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 Cl3 119.8(5) . . ?
C44 C45 C46 119.7(5) . . ?
C46 C45 Cl3 120.4(5) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 120.9(5) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.2(5) . . ?
C48 C47 H47 119.4 . . ?
O3 C48 C43 123.8(5) . . ?
O3 C48 C47 118.7(5) . . ?
C47 C48 C43 117.5(5) . . ?
N7 C49 H49 119.1 . . ?
N7 C49 C50 121.8(9) . . ?
C50 C49 H49 119.1 . . ?
C49 C50 H50 120.6 . . ?
C51 C50 C49 118.7(10) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.1(8) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C53 125.1(8) . . ?
C51 C52 C57 117.2(10) . . ?
C57 C52 C53 117.7(10) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.3(9) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.6(10) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.7(9) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 N8 126.7(7) . . ?
C55 C56 C57 119.7(6) . . ?
C57 C56 N8 113.6(6) . . ?
N7 C57 C52 122.0(9) . . ?
N7 C57 C56 118.1(5) . . ?
C56 C57 C52 119.9(8) . . ?
N8 C58 H58 116.4 . . ?
N8 C58 C59 127.1(5) . . ?
C59 C58 H58 116.4 . . ?
C60 C59 C58 118.2(5) . . ?
C60 C59 C64 119.9(5) . . ?
C64 C59 C58 121.9(5) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.7(5) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 Cl4 119.4(5) . . ?
C60 C61 C62 121.0(6) . . ?
C62 C61 Cl4 119.6(5) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 C61 119.3(6) . . ?
C63 C62 H62 120.4 . . ?
C62 C63 H63 118.6 . . ?
C62 C63 C64 122.8(5) . . ?
C64 C63 H63 118.6 . . ?
O4 C64 C59 124.1(5) . . ?
O4 C64 C63 119.4(5) . . ?
C63 C64 C59 116.5(5) . . ?
O6 N9 O5 115.5(9) . . ?
O6 N9 O7 128.0(10) . . ?
O7 N9 O5 116.5(10) . . ?
O8 N10 O9 125.0(13) . . ?
O8 N10 O10 126.5(13) . . ?
O10 N10 O9 108.2(9) . . ?
C66 O11 H11 109.5 . . ?
O11 C66 H66A 109.5 . . ?
O11 C66 H66B 109.5 . . ?
O11 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 O12 H12A 109.5 . . ?
O12 C65 H65A 109.5 . . ?
O12 C65 H65B 109.5 . . ?
O12 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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 1.4(7) . . . . ?
Fe1 O1 C16 C15 -177.7(3) . . . . ?
Fe1 O2 C32 C27 -0.1(6) . . . . ?
Fe1 O2 C32 C31 -179.5(3) . . . . ?
Fe1 N1 C1 C2 -179.3(4) . . . . ?
Fe1 N1 C9 C4 178.2(4) . . . . ?
Fe1 N1 C9 C8 -1.7(5) . . . . ?
Fe1 N2 C8 C7 -178.7(5) . . . . ?
Fe1 N2 C8 C9 0.2(5) . . . . ?
Fe1 N2 C10 C11 3.2(7) . . . . ?
Fe1 N3 C17 C18 178.9(3) . . . . ?
Fe1 N3 C25 C20 180.0(3) . . . . ?
Fe1 N3 C25 C24 -1.6(5) . . . . ?
Fe1 N4 C24 C23 -178.1(4) . . . . ?
Fe1 N4 C24 C25 2.4(4) . . . . ?
Fe1 N4 C26 C27 8.4(6) . . . . ?
Cl1 C13 C14 C15 178.3(4) . . . . ?
Cl2 C29 C30 C31 -179.5(4) . . . . ?
O1 Fe1 O2 C32 -81.0(4) . . . . ?
O2 Fe1 O1 C16 -85.6(4) . . . . ?
N1 Fe1 O2 C32 100.6(4) . . . . ?
N1 C1 C2 C3 1.1(8) . . . . ?
N2 Fe1 O1 C16 2.1(4) . . . . ?
N2 Fe1 O2 C32 -175.8(4) . . . . ?
N2 C8 C9 N1 1.0(6) . . . . ?
N2 C8 C9 C4 -178.9(4) . . . . ?
N2 C10 C11 C12 178.5(5) . . . . ?
N2 C10 C11 C16 1.5(8) . . . . ?
N3 Fe1 O1 C16 96.2(4) . . . . ?
N3 C17 C18 C19 0.2(8) . . . . ?
N4 Fe1 O1 C16 179.3(4) . . . . ?
N4 Fe1 O2 C32 6.2(4) . . . . ?
N4 C24 C25 N3 -0.5(5) . . . . ?
N4 C24 C25 C20 177.9(4) . . . . ?
N4 C26 C27 C28 175.3(4) . . . . ?
N4 C26 C27 C32 0.4(7) . . . . ?
C1 N1 C9 C4 -2.4(7) . . . . ?
C1 N1 C9 C8 177.7(4) . . . . ?
C1 C2 C3 C4 -2.8(8) . . . . ?
C2 C3 C4 C5 -177.9(6) . . . . ?
C2 C3 C4 C9 1.8(8) . . . . ?
C3 C4 C5 C6 178.9(6) . . . . ?
C3 C4 C9 N1 0.8(7) . . . . ?
C3 C4 C9 C8 -179.3(5) . . . . ?
C4 C5 C6 C7 0.7(10) . . . . ?
C5 C4 C9 N1 -179.5(5) . . . . ?
C5 C4 C9 C8 0.4(8) . . . . ?
C5 C6 C7 C8 -0.2(10) . . . . ?
C6 C7 C8 N2 178.7(5) . . . . ?
C6 C7 C8 C9 -0.3(8) . . . . ?
C7 C8 C9 N1 -180.0(5) . . . . ?
C7 C8 C9 C4 0.1(8) . . . . ?
C8 N2 C10 C11 -176.6(4) . . . . ?
C9 N1 C1 C2 1.4(7) . . . . ?
C9 C4 C5 C6 -0.8(9) . . . . ?
C10 N2 C8 C7 1.1(8) . . . . ?
C10 N2 C8 C9 -179.9(4) . . . . ?
C10 C11 C12 C13 -177.7(5) . . . . ?
C10 C11 C16 O1 -4.0(8) . . . . ?
C10 C11 C16 C15 175.1(5) . . . . ?
C11 C12 C13 Cl1 -177.9(4) . . . . ?
C11 C12 C13 C14 2.6(8) . . . . ?
C12 C11 C16 O1 179.1(5) . . . . ?
C12 C11 C16 C15 -1.8(7) . . . . ?
C12 C13 C14 C15 -2.3(8) . . . . ?
C13 C14 C15 C16 -0.2(8) . . . . ?
C14 C15 C16 O1 -178.6(5) . . . . ?
C14 C15 C16 C11 2.2(7) . . . . ?
C16 C11 C12 C13 -0.5(8) . . . . ?
C17 N3 C25 C20 -2.0(6) . . . . ?
C17 N3 C25 C24 176.4(4) . . . . ?
C17 C18 C19 C20 -1.0(8) . . . . ?
C18 C19 C20 C21 -177.7(5) . . . . ?
C18 C19 C20 C25 0.3(7) . . . . ?
C19 C20 C21 C22 178.5(5) . . . . ?
C19 C20 C25 N3 1.3(7) . . . . ?
C19 C20 C25 C24 -177.1(4) . . . . ?
C20 C21 C22 C23 -1.5(8) . . . . ?
C21 C20 C25 N3 179.3(4) . . . . ?
C21 C20 C25 C24 1.0(7) . . . . ?
C21 C22 C23 C24 0.9(8) . . . . ?
C22 C23 C24 N4 -178.8(4) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C23 C24 C25 N3 180.0(4) . . . . ?
C23 C24 C25 C20 -1.6(6) . . . . ?
C24 N4 C26 C27 -176.1(4) . . . . ?
C25 N3 C17 C18 1.2(7) . . . . ?
C25 C20 C21 C22 0.5(7) . . . . ?
C26 N4 C24 C23 6.0(7) . . . . ?
C26 N4 C24 C25 -173.5(4) . . . . ?
C26 C27 C28 C29 -174.5(4) . . . . ?
C26 C27 C32 O2 -5.1(7) . . . . ?
C26 C27 C32 C31 174.3(4) . . . . ?
C27 C28 C29 Cl2 179.2(3) . . . . ?
C27 C28 C29 C30 -0.4(8) . . . . ?
C28 C27 C32 O2 -179.9(4) . . . . ?
C28 C27 C32 C31 -0.5(6) . . . . ?
C28 C29 C30 C31 0.1(8) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C30 C31 C32 O2 179.6(4) . . . . ?
C30 C31 C32 C27 0.2(7) . . . . ?
C32 C27 C28 C29 0.6(7) . . . . ?
Fe2 O3 C48 C43 -5.4(7) . . . . ?
Fe2 O3 C48 C47 174.8(3) . . . . ?
Fe2 O4 C64 C59 4.0(8) . . . . ?
Fe2 O4 C64 C63 -177.0(4) . . . . ?
Fe2 N5 C33 C34 -177.7(4) . . . . ?
Fe2 N5 C41 C36 177.7(4) . . . . ?
Fe2 N5 C41 C40 -2.6(5) . . . . ?
Fe2 N6 C40 C39 179.7(4) . . . . ?
Fe2 N6 C40 C41 0.6(5) . . . . ?
Fe2 N6 C42 C43 6.1(7) . . . . ?
Fe2 N7 C49 C50 178.0(5) . . . . ?
Fe2 N7 C57 C52 -177.0(4) . . . . ?
Fe2 N7 C57 C56 4.6(7) . . . . ?
Fe2 N8 C56 C55 174.2(5) . . . . ?
Fe2 N8 C56 C57 -4.6(6) . . . . ?
Fe2 N8 C58 C59 -0.1(9) . . . . ?
Cl3 C45 C46 C47 -179.7(4) . . . . ?
Cl4 C61 C62 C63 178.7(5) . . . . ?
O3 Fe2 O4 C64 -95.5(5) . . . . ?
O4 Fe2 O3 C48 -85.7(4) . . . . ?
N5 Fe2 O3 C48 32.4(10) . . . . ?
N5 Fe2 O4 C64 94.3(5) . . . . ?
N5 C33 C34 C35 -0.8(10) . . . . ?
N6 Fe2 O3 C48 8.4(4) . . . . ?
N6 Fe2 O4 C64 173.3(5) . . . . ?
N6 C40 C41 N5 1.3(6) . . . . ?
N6 C40 C41 C36 -179.0(4) . . . . ?
N6 C42 C43 C44 179.7(4) . . . . ?
N6 C42 C43 C48 0.0(8) . . . . ?
N7 Fe2 O3 C48 104.1(4) . . . . ?
N7 Fe2 O4 C64 23.7(12) . . . . ?
N7 C49 C50 C51 -1.0(12) . . . . ?
N8 Fe2 O3 C48 -176.6(4) . . . . ?
N8 Fe2 O4 C64 -3.3(5) . . . . ?
N8 C56 C57 N7 -0.1(8) . . . . ?
N8 C56 C57 C52 -178.5(5) . . . . ?
N8 C58 C59 C60 177.5(6) . . . . ?
N8 C58 C59 C64 -0.2(9) . . . . ?
C33 N5 C41 C36 -1.6(7) . . . . ?
C33 N5 C41 C40 178.1(5) . . . . ?
C33 C34 C35 C36 0.0(10) . . . . ?
C34 C35 C36 C37 -176.9(6) . . . . ?
C34 C35 C36 C41 0.0(9) . . . . ?
C35 C36 C37 C38 177.4(6) . . . . ?
C35 C36 C41 N5 0.8(7) . . . . ?
C35 C36 C41 C40 -178.9(5) . . . . ?
C36 C37 C38 C39 0.6(10) . . . . ?
C37 C36 C41 N5 177.9(5) . . . . ?
C37 C36 C41 C40 -1.8(7) . . . . ?
C37 C38 C39 C40 -0.6(10) . . . . ?
C38 C39 C40 N6 -179.7(5) . . . . ?
C38 C39 C40 C41 -0.6(8) . . . . ?
C39 C40 C41 N5 -177.9(4) . . . . ?
C39 C40 C41 C36 1.8(7) . . . . ?
C40 N6 C42 C43 -176.4(4) . . . . ?
C41 N5 C33 C34 1.5(8) . . . . ?
C41 C36 C37 C38 0.5(9) . . . . ?
C42 N6 C40 C39 2.0(7) . . . . ?
C42 N6 C40 C41 -177.1(4) . . . . ?
C42 C43 C44 C45 -178.2(4) . . . . ?
C42 C43 C48 O3 -0.9(7) . . . . ?
C42 C43 C48 C47 178.9(4) . . . . ?
C43 C44 C45 Cl3 178.9(3) . . . . ?
C43 C44 C45 C46 -1.5(7) . . . . ?
C44 C43 C48 O3 179.4(4) . . . . ?
C44 C43 C48 C47 -0.8(6) . . . . ?
C44 C45 C46 C47 0.8(8) . . . . ?
C45 C46 C47 C48 -0.1(8) . . . . ?
C46 C47 C48 O3 179.9(4) . . . . ?
C46 C47 C48 C43 0.1(7) . . . . ?
C48 C43 C44 C45 1.5(7) . . . . ?
C49 N7 C57 C52 0.6(8) . . . . ?
C49 N7 C57 C56 -177.8(5) . . . . ?
C49 C50 C51 C52 -0.1(14) . . . . ?
C50 C51 C52 C53 -178.4(9) . . . . ?
C50 C51 C52 C57 1.3(12) . . . . ?
C51 C52 C53 C54 -177.2(9) . . . . ?
C51 C52 C57 N7 -1.7(9) . . . . ?
C51 C52 C57 C56 176.7(6) . . . . ?
C52 C53 C54 C55 -1.6(16) . . . . ?
C53 C52 C57 N7 178.1(6) . . . . ?
C53 C52 C57 C56 -3.5(9) . . . . ?
C53 C54 C55 C56 0.6(14) . . . . ?
C54 C55 C56 N8 -179.8(6) . . . . ?
C54 C55 C56 C57 -1.1(10) . . . . ?
C55 C56 C57 N7 -179.0(5) . . . . ?
C55 C56 C57 C52 2.6(9) . . . . ?
C56 N8 C58 C59 -178.9(5) . . . . ?
C57 N7 C49 C50 0.7(9) . . . . ?
C57 C52 C53 C54 3.0(13) . . . . ?
C58 N8 C56 C55 -6.9(9) . . . . ?
C58 N8 C56 C57 174.4(5) . . . . ?
C58 C59 C60 C61 -178.2(5) . . . . ?
C58 C59 C64 O4 -1.7(9) . . . . ?
C58 C59 C64 C63 179.2(5) . . . . ?
C59 C60 C61 Cl4 -179.3(4) . . . . ?
C59 C60 C61 C62 -0.1(9) . . . . ?
C60 C59 C64 O4 -179.4(5) . . . . ?
C60 C59 C64 C63 1.5(8) . . . . ?
C60 C61 C62 C63 -0.6(9) . . . . ?
C61 C62 C63 C64 1.9(9) . . . . ?
C62 C63 C64 O4 178.6(5) . . . . ?
C62 C63 C64 C59 -2.3(9) . . . . ?
C64 C59 C60 C61 -0.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_rdt55-150k
_database_code_depnum_ccdc_archive 'CCDC 2175688'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2, C H4 O, N O3'
_chemical_formula_sum            'C33 H24 Cl2 Fe N5 O6'
_chemical_formula_weight         713.32
_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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.27985(17)
_cell_length_b                   12.74528(15)
_cell_length_c                   23.5809(3)
_cell_angle_alpha                94.8650(10)
_cell_angle_beta                 99.1577(12)
_cell_angle_gamma                99.9168(12)
_cell_volume                     2984.54(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25536
_cell_measurement_temperature    150.0(5)
_cell_measurement_theta_max      68.4180
_cell_measurement_theta_min      1.9150
_shelx_estimated_absorpt_T_max   0.491
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    6.185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.72a (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    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.134
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46286
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.020
_diffrn_reflns_theta_min         1.910
_diffrn_ambient_temperature      150.0(5)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_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   -104.00 -23.00   0.50    0.50    --  -40.91 -55.00 -87.00  162
  2  ω    -58.00  22.00   0.50    0.50    --  -40.91  55.00  56.00  160
  3  ω     23.00 104.00   0.50    0.50    --   40.91  55.00  56.00  162
  4  ω     79.00 157.00   0.50    2.00    --   96.59  55.00  56.00  156
  5  ω     34.00 114.00   0.50    2.00    --   96.59 -55.00 -87.00  160
  6  ω    -50.00  27.00   0.50    0.50    --  -40.91  25.00-180.00  154
  7  ω    -53.00  23.00   0.50    0.50    --  -40.91  37.00 150.00  152
  8  ω    -97.00 -14.00   0.50    0.50    --  -40.91 138.00   0.00  166
  9  ω   -105.00 -29.00   0.50    0.50    --  -40.91 -37.00-150.00  152
 10  ω     16.00  42.00   0.50    0.50    --   40.91  79.00 148.90   52
 11  ω     15.00  42.00   0.50    0.50    --   40.91  82.00-157.80   54
 12  ω     15.00  42.00   0.50    0.50    --   40.91  81.00  88.40   54
 13  ω     14.00  97.00   0.50    0.50    --   40.91-138.00  30.00  166
 14  ω     15.00  42.00   0.50    0.50    --   40.91  81.00-147.20   54
 15  ω     29.00 105.00   0.50    0.50    --   40.91  37.00-180.00  152
 16  ω     25.00 104.00   0.50    0.50    --   40.91  50.00 -90.00  158
 17  ω     25.00 104.00   0.50    0.50    --   40.91  50.00   0.00  158
 18  ω     16.00  42.00   0.50    0.50    --   40.91  78.00-108.61   52
 19  ω    -22.00  59.00   0.50    0.50    --   40.91 -55.00 -87.00  162
 20  ω     19.00 114.00   0.50    0.50    --   40.91  12.00  60.00  190
 21  ω     16.00  42.00   0.50    0.50    --   40.91  80.00-165.90   52
 22  ω     16.00  42.00   0.50    0.50    --   40.91  79.00 -74.25   52
 23  ω     16.00  42.00   0.50    0.50    --   40.91  78.00 114.70   52
 24  ω     16.00  42.00   0.50    0.50    --   40.91  78.00 157.48   52
 25  ω     83.00 157.00   0.50    2.00    --   96.59  17.00  60.00  148
 26  ω     32.00 122.00   0.50    2.00    --   96.59 -77.00  90.00  180
 27  ω     31.00 124.00   0.50    2.00    --   96.59 -86.00 -60.00  186
 28  ω     83.00 157.00   0.50    2.00    --   96.59  77.00   0.00  148
 29  ω     31.00 106.00   0.50    2.00    --   96.59 -33.00  60.00  150
 30  ω     33.00 115.00   0.50    2.00    --   96.59 -59.00-180.00  164
 31  ω     33.00 126.00   0.50    2.00    --   96.59-144.00 -60.00  186
 32  ω     83.00 157.00   0.50    2.00    --   96.59  17.00 150.00  148
 33  ω     29.00 105.00   0.50    2.00    --   96.59 -25.00-120.00  152
 34  ω     34.00 113.00   0.50    2.00    --   96.59 -50.00 -30.00  158
 35  ω     74.00 157.00   0.50    2.00    --   96.59  74.00 -74.16  166
 36  ω     27.00 105.00   0.50    2.00    --   96.59 -96.00 -90.00  156
 37  ω     31.00 106.00   0.50    2.00    --   96.59 -33.00 150.00  150
 38  ω     87.00 157.00   0.50    2.00    --   96.59  33.00  90.00  140
 39  ω     83.00 157.00   0.50    2.00    --   96.59  17.00-150.00  148
 40  ω     32.00 109.00   0.50    2.00    --   96.59-117.00-150.00  154
 41  ω     33.00 126.00   0.50    2.00    --   96.59-144.00 120.00  186
 42  ω     83.00 157.00   0.50    2.00    --   96.59  77.00 -30.00  148
 43  ω     84.00 157.00   0.50    2.00    --   96.59  96.00-120.00  146
 44  ω     32.00 109.00   0.50    2.00    --   96.59-117.00 -30.00  154
 45  ω     33.00 126.00   0.50    2.00    --   96.59-144.00  90.00  186
 46  ω     32.00 109.00   0.50    2.00    --   96.59-117.00-120.00  154
 47  ω     32.00 109.00   0.50    2.00    --   96.59-117.00 120.00  154
 48  ω     88.00 157.00   0.50    2.00    --   96.59  25.00 -30.00  138
 49  ω     32.00 109.00   0.50    2.00    --   96.59-117.00-180.00  154
 50  ω     33.00 115.00   0.50    2.00    --   96.59 -59.00  90.00  164
 51  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00 120.00  166
 52  ω    -61.00  23.00   0.50    0.50    --  -40.91  63.00-120.00  168
 53  ω   -104.00 -25.00   0.50    0.50    --  -40.91 -50.00 150.00  158
 54  ω   -105.00 -18.00   0.50    0.50    --  -40.91 -71.00  88.25  174
 55  ω     15.00  42.00   0.50    0.50    --   40.91  81.00  51.96   54
 56  ω     15.00  42.00   0.50    0.50    --   40.91  81.00  -6.94   54
 57  ω     15.00  42.00   0.50    0.50    --   40.91  82.00  62.66   54
 58  ω     15.00  42.00   0.50    0.50    --   40.91  82.00 -58.53   54
 59  ω     16.00  42.00   0.50    0.50    --   40.91  78.00 -34.03   52
 60  ω     15.00  42.00   0.50    0.50    --   40.91  82.00-118.67   54
 61  ω     16.00  42.00   0.50    0.50    --   40.91  80.00   9.03   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                9599
_reflns_number_total             10931
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (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         0.640
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         10931
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.059
_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)+(0.0752P)²+1.4844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1333
_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
 O11-N10 \\sim O14-N11
 with sigma of 0.02
 O9-O10 \\sim O13-O12
 with sigma of 0.04
 N10-O9 \\sim N11-O13
 with sigma of 0.02
 N10-O10 \\sim N11-O12
 with sigma of 0.02
 O11-O9 \\sim O14-O13
 with sigma of 0.04
 O11-O10 \\sim O14-O12
 with sigma of 0.04
 C57-C55 \\sim C1BA-C3BA
 with sigma of 0.04
 N8-C56 \\sim N8-C2BA
 with sigma of 0.02
 Fe2-N5 \\sim Fe2-N00P
 with sigma of 0.02
 C55-C53 \\sim C3BA-C5BA
 with sigma of 0.04
 C56-C57 \\sim C2BA-C1BA
 with sigma of 0.02
 N5-C41 \\sim N00P-C3AA
 with sigma of 0.02
 C55-C54 \\sim C3BA-C4BA
 with sigma of 0.02
 N5-C33 \\sim N00P-C4AA
 with sigma of 0.02
 N7-C52 \\sim N00Z-C0BA
 with sigma of 0.04
 C41-C40 \\sim C3AA-C0
 with sigma of 0.02
 C41-C36 \\sim C3AA-C2AA
 with sigma of 0.02
 C40-C39 \\sim C0-C0AA
 with sigma of 0.02
 C52-C51 \\sim C0BA-C9AA
 with sigma of 0.02
 Fe2-C49 \\sim Fe2-C7AA
 with sigma of 0.04
 C39-C38 \\sim C0AA-C02M
 with sigma of 0.02
 C56-C52 \\sim C2BA-C0BA
 with sigma of 0.04
 C52-C54 \\sim C0BA-C4BA
 with sigma of 0.04
 C33-C34 \\sim C4AA-C5AA
 with sigma of 0.02
 C34-C35 \\sim C5AA-C6AA
 with sigma of 0.02
 N7-C49 \\sim N00Z-C7AA
 with sigma of 0.02
 C35-C36 \\sim C6AA-C2AA
 with sigma of 0.02
 C49-C50 \\sim C7AA-C8AA
 with sigma of 0.02
 C37-C36 \\sim C1AA-C2AA
 with sigma of 0.02
 C37-C38 \\sim C1AA-C02M
 with sigma of 0.02
 N8-C55 \\sim N8-C3BA
 with sigma of 0.04
 C57-C51 \\sim C1BA-C9AA
 with sigma of 0.04
 Fe2-C41 \\sim Fe2-C3AA
 with sigma of 0.04
 Fe2-C40 \\sim Fe2-C0
 with sigma of 0.04
 Fe2-C33 \\sim Fe2-C4AA
 with sigma of 0.04
 C51-C53 \\sim C9AA-C5BA
 with sigma of 0.04
 N5-C40 \\sim N00P-C0
 with sigma of 0.04
 N5-C34 \\sim N00P-C5AA
 with sigma of 0.04
 N5-C36 \\sim N00P-C2AA
 with sigma of 0.04
 Fe2-N7 \\sim Fe2-N00Z
 with sigma of 0.02
 N7-C57 \\sim N00Z-C1BA
 with sigma of 0.02
 C42-C40 \\sim C42-C0
 with sigma of 0.04
 C41-C39 \\sim C3AA-C0AA
 with sigma of 0.04
 C41-C33 \\sim C3AA-C4AA
 with sigma of 0.04
 C41-C35 \\sim C3AA-C6AA
 with sigma of 0.04
 C56-C55 \\sim C2BA-C3BA
 with sigma of 0.02
 C41-C37 \\sim C3AA-C1AA
 with sigma of 0.04
 C57-C52 \\sim C1BA-C0BA
 with sigma of 0.02
 C52-C53 \\sim C0BA-C5BA
 with sigma of 0.02
 C40-C36 \\sim C0-C2AA
 with sigma of 0.04
 C40-C38 \\sim C0-C02M
 with sigma of 0.04
 C51-C50 \\sim C9AA-C8AA
 with sigma of 0.02
 C53-C54 \\sim C5BA-C4BA
 with sigma of 0.02
 C39-C37 \\sim C0AA-C1AA
 with sigma of 0.04
 Fe2-C57 \\sim Fe2-C1BA
 with sigma of 0.04
 N8-C57 \\sim N8-C1BA
 with sigma of 0.04
 N7-C56 \\sim N00Z-C2BA
 with sigma of 0.04
 N7-C50 \\sim N00Z-C8AA
 with sigma of 0.04
 C56-C54 \\sim C2BA-C4BA
 with sigma of 0.04
 C33-C35 \\sim C4AA-C6AA
 with sigma of 0.04
 C57-C49 \\sim C1BA-C7AA
 with sigma of 0.04
 C57-C53 \\sim C1BA-C5BA
 with sigma of 0.04
 C34-C36 \\sim C5AA-C2AA
 with sigma of 0.04
 C49-C51 \\sim C7AA-C9AA
 with sigma of 0.04
 C52-C50 \\sim C0BA-C8AA
 with sigma of 0.04
 C35-C37 \\sim C6AA-C1AA
 with sigma of 0.04
 C36-C38 \\sim C2AA-C02M
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C65, O8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(O12)=Sof(N11)=Sof(O13)=Sof(O14)=1-FVAR(1)
 Sof(O11)=Sof(N10)=Sof(O9)=Sof(O10)=FVAR(1)
 Sof(C0)=Sof(C0AA)=Sof(H0AA)=Sof(C02M)=Sof(H02M)=Sof(C1AA)=Sof(H1AA)=Sof(C2AA)=
 Sof(C3AA)=Sof(N00P)=Sof(C4AA)=Sof(H4AA)=Sof(C5AA)=Sof(H5AA)=Sof(C6AA)=
 Sof(H6AA)=1-FVAR(2)
 Sof(N5)=Sof(C41)=Sof(C40)=Sof(C39)=Sof(H39)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=Sof(C37)=Sof(H37)=Sof(C36)=Sof(C38)=Sof(H38)=FVAR(2)
 Sof(N00Z)=Sof(C7AA)=Sof(H7AA)=Sof(C8AA)=Sof(H8AA)=Sof(C9AA)=Sof(H9AA)=
 Sof(C0BA)=Sof(C1BA)=Sof(C2BA)=Sof(C3BA)=Sof(H3BA)=Sof(C4BA)=Sof(H4BA)=
 Sof(C5BA)=Sof(H5BA)=1-FVAR(3)
 Sof(N7)=Sof(C56)=Sof(C57)=Sof(C55)=Sof(H55)=Sof(C49)=Sof(H49)=Sof(C52)=
 Sof(C51)=Sof(H51)=Sof(C50)=Sof(H50)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C63(H63), C26(H26), C28(H28), C21(H21), C15(H15),
 C17(H17), C62(H62), C10(H10), C47(H47), C3(H3), C19(H19), C1(H1), C60(H60),
 C58(H58), C31(H31), C42(H42), C46(H46), C2(H2), C44(H44), C12(H12), C18(H18),
 C14(H14), C30(H30), C5(H5), C7(H7), C6(H6), C55(H55), C39(H39), C33(H33),
 C49(H49), C51(H51), C34(H34), C50(H50), C53(H53), C54(H54), C35(H35), C37(H37),
  C38(H38), C0AA(H0AA), C02M(H02M), C1AA(H1AA), C4AA(H4AA), C5AA(H5AA),
 C6AA(H6AA), C7AA(H7AA), C8AA(H8AA), C9AA(H9AA), C3BA(H3BA), C4BA(H4BA),
 C5BA(H5BA)
5.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C65(H65A,H65B,H65C)
5.c Idealised tetrahedral OH refined as rotating group:
 O15(H15A), 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 -0.03997(4) 0.15329(3) 0.62038(2) 0.02631(11) Uani 1 1 d . . . . .
Fe2 Fe 0.35468(4) 0.58117(4) 0.87110(2) 0.04151(14) Uani 1 1 d D . . . .
Cl4 Cl 0.07346(7) 0.35893(6) 1.10485(3) 0.04191(17) Uani 1 1 d . . . . .
Cl2 Cl 0.27849(8) 0.30444(6) 0.38132(4) 0.0530(2) Uani 1 1 d . . . . .
Cl1 Cl 0.44336(8) -0.04706(8) 0.81813(3) 0.0567(2) Uani 1 1 d . . . . .
Cl3 Cl 0.50414(10) 0.17208(7) 0.67460(4) 0.0590(2) Uani 1 1 d . . . . .
O1 O 0.05940(17) 0.04256(14) 0.62540(7) 0.0319(4) Uani 1 1 d . . . . .
O2 O 0.10014(17) 0.25279(14) 0.60323(8) 0.0335(4) Uani 1 1 d . . . . .
O4 O 0.20141(18) 0.49274(15) 0.88556(8) 0.0377(4) Uani 1 1 d . . . . .
O3 O 0.45309(19) 0.46948(16) 0.87020(8) 0.0383(4) Uani 1 1 d . . . . .
N3 N -0.1956(2) 0.05389(17) 0.63612(9) 0.0288(4) Uani 1 1 d . . . . .
N4 N -0.1089(2) 0.09255(16) 0.54079(9) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.0191(2) 0.21300(17) 0.70047(9) 0.0317(5) Uani 1 1 d . . . . .
N1 N -0.1530(2) 0.26340(17) 0.61821(9) 0.0311(5) Uani 1 1 d . . . . .
N8 N 0.4355(2) 0.61992(19) 0.95183(12) 0.0429(6) Uani 1 1 d D . . . .
O15 O -0.1912(3) 0.28418(19) 0.43785(12) 0.0695(7) Uani 1 1 d . . . . .
H15A H -0.257550 0.291044 0.413558 0.104 Uiso 1 1 calc R U . . .
N6 N 0.2742(2) 0.5501(2) 0.78970(13) 0.0520(7) Uani 1 1 d . . . . .
O11 O 0.3704(10) 0.6826(7) 0.6503(3) 0.0472(18) Uani 0.590(9) 1 d D . P A 1
C25 C -0.2748(2) -0.00200(19) 0.58637(11) 0.0270(5) Uani 1 1 d . . . . .
C24 C -0.2309(2) 0.01734(19) 0.53378(11) 0.0272(5) Uani 1 1 d . . . . .
C27 C 0.0706(3) 0.1915(2) 0.50087(11) 0.0307(5) Uani 1 1 d . . . . .
C20 C -0.3911(3) -0.0772(2) 0.58771(12) 0.0319(5) Uani 1 1 d . . . . .
C11 C 0.1715(3) 0.0923(2) 0.72483(11) 0.0332(6) Uani 1 1 d . . . . .
N5 N 0.2466(16) 0.6953(11) 0.8575(7) 0.039(3) Uani 0.50(3) 1 d D . P B 3
C32 C 0.1359(2) 0.2589(2) 0.55223(12) 0.0316(5) Uani 1 1 d . . . . .
C23 C -0.3052(3) -0.0374(2) 0.48288(11) 0.0316(5) Uani 1 1 d . . . . .
H23 H -0.278288 -0.024239 0.447016 0.038 Uiso 1 1 calc R U . . .
C59 C 0.2680(3) 0.5021(2) 0.98941(12) 0.0336(6) Uani 1 1 d . . . . .
N9 N -0.0960(3) 0.1078(2) 0.86095(16) 0.0606(8) Uani 1 1 d . . . . .
C16 C 0.1429(2) 0.0271(2) 0.67070(11) 0.0311(5) Uani 1 1 d . . . . .
C4 C -0.2190(3) 0.3990(2) 0.68028(13) 0.0388(6) Uani 1 1 d . . . . .
C22 C -0.4220(3) -0.1132(2) 0.48441(12) 0.0361(6) Uani 1 1 d . . . . .
H22 H -0.472351 -0.151377 0.449183 0.043 Uiso 1 1 calc R U . . .
C63 C 0.0592(3) 0.3935(2) 0.93767(12) 0.0340(6) Uani 1 1 d . . . . .
H63 H -0.001272 0.367261 0.902530 0.041 Uiso 1 1 calc R U . . .
O7 O -0.0654(3) 0.0810(3) 0.91028(13) 0.0872(9) Uani 1 1 d . . . . .
N7 N 0.5081(14) 0.6734(11) 0.8475(8) 0.030(3) Uani 0.45(3) 1 d D . P B 5
C26 C -0.0479(2) 0.1123(2) 0.49787(11) 0.0277(5) Uani 1 1 d . . . . .
H26 H -0.084538 0.071090 0.461606 0.033 Uiso 1 1 calc R U . . .
C64 C 0.1798(3) 0.4655(2) 0.93615(12) 0.0326(6) Uani 1 1 d . . . . .
C28 C 0.1175(3) 0.2065(2) 0.44880(12) 0.0338(6) Uani 1 1 d . . . . .
H28 H 0.074544 0.161016 0.414537 0.041 Uiso 1 1 calc R U . . .
C21 C -0.4641(3) -0.1332(2) 0.53482(12) 0.0363(6) Uani 1 1 d . . . . .
H21 H -0.542834 -0.184828 0.534514 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2063(3) -0.0627(2) 0.66574(12) 0.0346(6) Uani 1 1 d . . . . .
H15 H 0.186389 -0.108700 0.630371 0.042 Uiso 1 1 calc R U . . .
C17 C -0.2309(3) 0.0358(2) 0.68656(11) 0.0347(6) Uani 1 1 d . . . . .
H17 H -0.176468 0.074301 0.720872 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3833(3) 0.4026(3) 0.76830(13) 0.0414(7) Uani 1 1 d . . . . .
C62 C 0.0275(3) 0.3607(2) 0.98839(12) 0.0351(6) Uani 1 1 d . . . . .
H62 H -0.053939 0.312290 0.988213 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1077(3) 0.1806(2) 0.73699(11) 0.0339(6) Uani 1 1 d . . . . .
H10 H 0.132121 0.218572 0.774713 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2239(3) 0.2854(2) 0.44683(13) 0.0400(6) Uani 1 1 d . . . . .
C9 C -0.1415(3) 0.3205(2) 0.67131(12) 0.0324(6) Uani 1 1 d . . . . .
C8 C -0.0479(3) 0.2965(2) 0.71686(12) 0.0349(6) Uani 1 1 d . . . . .
C47 C 0.5446(3) 0.3291(2) 0.83212(13) 0.0385(6) Uani 1 1 d . . . . .
H47 H 0.593764 0.326777 0.869534 0.046 Uiso 1 1 calc R U . . .
C3 C -0.3100(3) 0.4185(2) 0.63238(14) 0.0428(7) Uani 1 1 d . . . . .
H3 H -0.366454 0.469189 0.636920 0.051 Uiso 1 1 calc R U . . .
C19 C -0.4248(3) -0.0944(2) 0.64234(13) 0.0397(6) Uani 1 1 d . . . . .
H19 H -0.502460 -0.144888 0.645145 0.048 Uiso 1 1 calc R U . . .
C1 C -0.2359(3) 0.2850(2) 0.57381(12) 0.0356(6) Uani 1 1 d . . . . .
H1 H -0.241801 0.246538 0.536902 0.043 Uiso 1 1 calc R U . . .
C48 C 0.4582(3) 0.4037(2) 0.82474(12) 0.0361(6) Uani 1 1 d . . . . .
C60 C 0.2340(3) 0.4669(2) 1.04113(12) 0.0340(6) Uani 1 1 d . . . . .
H60 H 0.293779 0.490920 1.076702 0.041 Uiso 1 1 calc R U . . .
C58 C 0.3911(3) 0.5772(2) 0.99450(14) 0.0397(7) Uani 1 1 d . . . . .
H58 H 0.444084 0.597180 1.031959 0.048 Uiso 1 1 calc R U . . .
C61 C 0.1156(3) 0.3986(2) 1.04050(12) 0.0340(6) Uani 1 1 d . . . . .
C31 C 0.2464(3) 0.3394(2) 0.54811(14) 0.0398(6) Uani 1 1 d . . . . .
H31 H 0.292169 0.384960 0.581931 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2941(3) 0.4746(3) 0.75434(15) 0.0504(8) Uani 1 1 d D . . . .
H42 H 0.245749 0.466086 0.715883 0.060 Uiso 1 1 calc R U . . .
C46 C 0.5597(3) 0.2596(2) 0.78672(13) 0.0428(7) Uani 1 1 d . . . . .
H46 H 0.619658 0.211039 0.792734 0.051 Uiso 1 1 calc R U . . .
C2 C -0.3154(3) 0.3632(2) 0.57943(14) 0.0427(7) Uani 1 1 d . . . . .
H2 H -0.373023 0.377650 0.546518 0.051 Uiso 1 1 calc R U . . .
O5 O -0.0506(4) 0.0703(3) 0.82109(16) 0.1009(11) Uani 1 1 d . . . . .
C44 C 0.4001(3) 0.3293(3) 0.72251(13) 0.0464(7) Uani 1 1 d . . . . .
H44 H 0.350190 0.328223 0.684851 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3258(3) -0.0181(3) 0.76227(12) 0.0397(6) Uani 1 1 d . . . . .
C12 C 0.2652(3) 0.0678(2) 0.77009(12) 0.0384(6) Uani 1 1 d . . . . .
H12 H 0.286050 0.111533 0.806229 0.046 Uiso 1 1 calc R U . . .
C18 C -0.3455(3) -0.0381(2) 0.69113(13) 0.0410(7) Uani 1 1 d . . . . .
H18 H -0.367897 -0.049049 0.728026 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2957(3) -0.0849(2) 0.71075(12) 0.0393(6) Uani 1 1 d . . . . .
H14 H 0.336602 -0.145836 0.706552 0.047 Uiso 1 1 calc R U . . .
C56 C 0.5498(14) 0.7020(13) 0.9506(8) 0.029(3) Uani 0.45(3) 1 d D . P B 5
C30 C 0.2893(3) 0.3533(2) 0.49660(15) 0.0438(7) Uani 1 1 d . . . . .
H30 H 0.362842 0.408665 0.494752 0.053 Uiso 1 1 calc R U . . .
C45 C 0.4863(3) 0.2611(2) 0.73185(13) 0.0438(7) Uani 1 1 d . . . . .
C5 C -0.2011(3) 0.4536(3) 0.73704(15) 0.0498(8) Uani 1 1 d . . . . .
H5 H -0.253635 0.505768 0.744927 0.060 Uiso 1 1 calc R U . . .
N10 N 0.4202(6) 0.6065(5) 0.6327(5) 0.0384(15) Uani 0.590(9) 1 d D . P A 1
C7 C -0.0312(3) 0.3521(3) 0.77072(13) 0.0460(7) Uani 1 1 d . . . . .
H7 H 0.032211 0.337553 0.801594 0.055 Uiso 1 1 calc R U . . .
O8 O -0.3099(4) 0.2008(3) 0.94812(18) 0.1099(13) Uani 1 1 d . . . . .
H8 H -0.239205 0.192359 0.936199 0.165 Uiso 1 1 calc R U . . .
C41 C 0.1708(16) 0.6898(13) 0.8040(7) 0.036(3) Uani 0.50(3) 1 d D . P B 3
C6 C -0.1086(4) 0.4308(3) 0.77992(15) 0.0539(8) Uani 1 1 d . . . . .
H6 H -0.095898 0.469207 0.817307 0.065 Uiso 1 1 calc R U . . .
O6 O -0.1719(4) 0.1730(3) 0.8544(2) 0.1205(15) Uani 1 1 d . . . . .
C57 C 0.5861(13) 0.7278(11) 0.8987(9) 0.026(3) Uani 0.45(3) 1 d D . P B 5
C40 C 0.1748(14) 0.6062(13) 0.7640(6) 0.036(3) Uani 0.50(3) 1 d D . P B 3
C55 C 0.6282(16) 0.7499(14) 1.0018(8) 0.043(3) Uani 0.45(3) 1 d D . P B 5
H55 H 0.606218 0.730727 1.037624 0.052 Uiso 0.45(3) 1 calc R U P B 5
C39 C 0.1008(12) 0.5968(13) 0.7089(6) 0.041(3) Uani 0.50(3) 1 d D . P B 3
H39 H 0.106782 0.541245 0.680464 0.049 Uiso 0.50(3) 1 calc R U P B 3
O9 O 0.4178(4) 0.5876(4) 0.5792(2) 0.0539(14) Uani 0.590(9) 1 d D . P A 1
C33 C 0.2433(16) 0.7727(11) 0.8987(8) 0.043(3) Uani 0.50(3) 1 d D . P B 3
H33 H 0.292631 0.772681 0.936321 0.052 Uiso 0.50(3) 1 calc R U P B 3
O10 O 0.4661(6) 0.5470(5) 0.6650(3) 0.063(2) Uani 0.590(9) 1 d D . P A 1
C49 C 0.5406(13) 0.6892(11) 0.7967(7) 0.035(3) Uani 0.45(3) 1 d D . P B 5
H49 H 0.484969 0.651292 0.762525 0.042 Uiso 0.45(3) 1 calc R U P B 5
C66 C -0.1082(4) 0.3856(3) 0.45641(18) 0.0608(9) Uani 1 1 d . . . . .
H66A H -0.066468 0.411538 0.424382 0.091 Uiso 1 1 calc R U . . .
H66B H -0.038227 0.379372 0.488729 0.091 Uiso 1 1 calc R U . . .
H66C H -0.162415 0.436345 0.468999 0.091 Uiso 1 1 calc R U . . .
C52 C 0.7018(14) 0.8038(11) 0.8969(9) 0.036(3) Uani 0.45(3) 1 d D . P B 5
C51 C 0.7339(16) 0.8203(12) 0.8421(9) 0.044(4) Uani 0.45(3) 1 d D . P B 5
H51 H 0.809749 0.872665 0.839223 0.053 Uiso 0.45(3) 1 calc R U P B 5
C34 C 0.1692(14) 0.8542(10) 0.8883(9) 0.045(3) Uani 0.50(3) 1 d D . P B 3
H34 H 0.171682 0.910438 0.917802 0.054 Uiso 0.50(3) 1 calc R U P B 3
C50 C 0.6584(15) 0.7627(12) 0.7930(9) 0.042(3) Uani 0.45(3) 1 d D . P B 5
H50 H 0.684459 0.771647 0.756598 0.051 Uiso 0.45(3) 1 calc R U P B 5
C53 C 0.7791(15) 0.8552(11) 0.9493(10) 0.045(3) Uani 0.45(3) 1 d D . P B 5
H53 H 0.856430 0.908134 0.949411 0.054 Uiso 0.45(3) 1 calc R U P B 5
C54 C 0.7429(13) 0.8290(10) 1.0002(9) 0.042(3) Uani 0.45(3) 1 d D . P B 5
H54 H 0.795789 0.864513 1.035582 0.050 Uiso 0.45(3) 1 calc R U P B 5
C35 C 0.0928(16) 0.8507(11) 0.8341(9) 0.047(3) Uani 0.50(3) 1 d D . P B 3
H35 H 0.044264 0.906243 0.825676 0.057 Uiso 0.50(3) 1 calc R U P B 3
C37 C 0.0105(17) 0.7531(15) 0.7357(7) 0.051(4) Uani 0.50(3) 1 d D . P B 3
H37 H -0.045886 0.802844 0.725655 0.062 Uiso 0.50(3) 1 calc R U P B 3
C36 C 0.0867(15) 0.7644(14) 0.7910(7) 0.045(3) Uani 0.50(3) 1 d D . P B 3
C38 C 0.0168(15) 0.6700(15) 0.6956(7) 0.056(3) Uani 0.50(3) 1 d D . P B 3
H38 H -0.036822 0.662281 0.658231 0.068 Uiso 0.50(3) 1 calc R U P B 3
C65 C -0.3920(7) 0.0986(5) 0.9488(3) 0.151(3) Uani 1 1 d . . . . .
H65A H -0.461414 0.082581 0.913949 0.226 Uiso 1 1 calc R U . . .
H65B H -0.434478 0.099677 0.983136 0.226 Uiso 1 1 calc R U . . .
H65C H -0.336376 0.043332 0.949696 0.226 Uiso 1 1 calc R U . . .
O12 O 0.5503(7) 0.6098(6) 0.6985(3) 0.057(2) Uani 0.410(9) 1 d D . P A 2
N11 N 0.4478(9) 0.6157(7) 0.6673(6) 0.047(2) Uani 0.410(9) 1 d D . P A 2
O13 O 0.4023(9) 0.5489(10) 0.6235(6) 0.090(5) Uani 0.410(9) 1 d D . P A 2
O14 O 0.3879(14) 0.6926(10) 0.6742(5) 0.057(3) Uani 0.410(9) 1 d D . P A 2
C0 C 0.1986(14) 0.6376(13) 0.7792(7) 0.042(4) Uani 0.50(3) 1 d D . P B 4
C0AA C 0.1215(12) 0.6365(15) 0.7260(7) 0.047(3) Uani 0.50(3) 1 d D . P B 4
H0AA H 0.122432 0.583124 0.695446 0.056 Uiso 0.50(3) 1 calc R U P B 4
C02M C 0.0414(14) 0.7142(17) 0.7165(9) 0.061(5) Uani 0.50(3) 1 d D . P B 4
H02M H -0.011985 0.712690 0.679529 0.073 Uiso 0.50(3) 1 calc R U P B 4
C1AA C 0.0392(13) 0.7924(16) 0.7601(10) 0.061(4) Uani 0.50(3) 1 d D . P B 4
H1AA H -0.014448 0.845111 0.752740 0.074 Uiso 0.50(3) 1 calc R U P B 4
C2AA C 0.1145(12) 0.7950(12) 0.8144(10) 0.045(4) Uani 0.50(3) 1 d D . P B 4
C3AA C 0.1915(14) 0.7138(12) 0.8245(9) 0.036(3) Uani 0.50(3) 1 d D . P B 4
N00P N 0.2661(15) 0.7097(10) 0.8772(8) 0.033(3) Uani 0.50(3) 1 d D . P B 4
C4AA C 0.2669(15) 0.7809(10) 0.9210(8) 0.042(3) Uani 0.50(3) 1 d D . P B 4
H4AA H 0.317497 0.775281 0.957685 0.050 Uiso 0.50(3) 1 calc R U P B 4
C5AA C 0.1950(15) 0.8655(9) 0.9154(10) 0.052(3) Uani 0.50(3) 1 d D . P B 4
H5AA H 0.198348 0.917200 0.947348 0.062 Uiso 0.50(3) 1 calc R U P B 4
C6AA C 0.1198(12) 0.8709(11) 0.8623(11) 0.046(4) Uani 0.50(3) 1 d D . P B 4
H6AA H 0.070378 0.927052 0.857759 0.055 Uiso 0.50(3) 1 calc R U P B 4
N00Z N 0.5201(11) 0.6890(10) 0.8686(8) 0.037(3) Uani 0.55(3) 1 d D . P B 6
C7AA C 0.5599(10) 0.7153(12) 0.8196(8) 0.043(3) Uani 0.55(3) 1 d D . P B 6
H7AA H 0.507411 0.681678 0.783789 0.052 Uiso 0.55(3) 1 calc R U P B 6
C8AA C 0.6770(12) 0.7912(14) 0.8190(10) 0.054(5) Uani 0.55(3) 1 d D . P B 6
H8AA H 0.701530 0.808549 0.783301 0.065 Uiso 0.55(3) 1 calc R U P B 6
C9AA C 0.7552(12) 0.8397(11) 0.8702(10) 0.053(4) Uani 0.55(3) 1 d D . P B 6
H9AA H 0.833818 0.891318 0.870228 0.063 Uiso 0.55(3) 1 calc R U P B 6
C0BA C 0.7178(12) 0.8125(10) 0.9227(10) 0.046(3) Uani 0.55(3) 1 d D . P B 6
C1BA C 0.6010(12) 0.7338(11) 0.9211(9) 0.038(3) Uani 0.55(3) 1 d D . P B 6
C2BA C 0.5591(11) 0.6980(10) 0.9707(8) 0.032(3) Uani 0.55(3) 1 d D . P B 6
C3BA C 0.6320(12) 0.7416(11) 1.0229(8) 0.043(3) Uani 0.55(3) 1 d D . P B 6
H3BA H 0.603210 0.720347 1.057280 0.051 Uiso 0.55(3) 1 calc R U P B 6
C4BA C 0.7526(9) 0.8199(8) 1.0266(9) 0.045(3) Uani 0.55(3) 1 d D . P B 6
H4BA H 0.804617 0.848891 1.063328 0.054 Uiso 0.55(3) 1 calc R U P B 6
C5BA C 0.7928(12) 0.8527(9) 0.9771(10) 0.049(3) Uani 0.55(3) 1 d D . P B 6
H5BA H 0.873244 0.903795 0.980030 0.059 Uiso 0.55(3) 1 calc R U P B 6


_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 1.8803(18) . ?
Fe1 O2 1.8681(19) . ?
Fe1 N3 1.968(2) . ?
Fe1 N4 1.940(2) . ?
Fe1 N2 1.936(2) . ?
Fe1 N1 1.969(2) . ?
Fe2 O4 1.8691(19) . ?
Fe2 O3 1.8835(19) . ?
Fe2 N8 1.937(3) . ?
Fe2 N6 1.944(3) . ?
Fe2 N5 1.994(10) . ?
Fe2 N7 1.983(9) . ?
Fe2 N00P 2.012(8) . ?
Fe2 N00Z 2.006(9) . ?
Cl4 C61 1.735(3) . ?
Cl2 C29 1.747(3) . ?
Cl1 C13 1.750(3) . ?
Cl3 C45 1.742(3) . ?
O1 C16 1.311(3) . ?
O2 C32 1.317(3) . ?
O4 C64 1.312(3) . ?
O3 C48 1.317(3) . ?
N3 C25 1.379(3) . ?
N3 C17 1.325(3) . ?
N4 C24 1.419(3) . ?
N4 C26 1.293(3) . ?
N2 C10 1.297(3) . ?
N2 C8 1.422(3) . ?
N1 C9 1.371(3) . ?
N1 C1 1.321(3) . ?
N8 C58 1.292(4) . ?
N8 C56 1.438(10) . ?
N8 C2BA 1.454(9) . ?
O15 H15A 0.8400 . ?
O15 C66 1.413(4) . ?
N6 C42 1.284(5) . ?
N6 C40 1.432(11) . ?
N6 C0 1.480(12) . ?
O11 N10 1.243(8) . ?
C25 C24 1.412(4) . ?
C25 C20 1.405(4) . ?
C24 C23 1.376(3) . ?
C27 C32 1.422(4) . ?
C27 C26 1.429(4) . ?
C27 C28 1.405(4) . ?
C20 C21 1.412(4) . ?
C20 C19 1.411(4) . ?
C11 C16 1.422(4) . ?
C11 C10 1.427(4) . ?
C11 C12 1.413(4) . ?
N5 C41 1.362(10) . ?
N5 C33 1.333(11) . ?
C32 C31 1.415(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.413(4) . ?
C59 C64 1.418(4) . ?
C59 C60 1.409(4) . ?
C59 C58 1.431(4) . ?
N9 O7 1.247(4) . ?
N9 O5 1.212(4) . ?
N9 O6 1.236(4) . ?
C16 C15 1.417(4) . ?
C4 C9 1.404(4) . ?
C4 C3 1.416(4) . ?
C4 C5 1.425(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.357(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.417(4) . ?
C63 C62 1.369(4) . ?
N7 C57 1.392(11) . ?
N7 C49 1.315(11) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.362(4) . ?
C21 H21 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.371(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(4) . ?
C43 C48 1.425(4) . ?
C43 C42 1.427(4) . ?
C43 C44 1.418(5) . ?
C62 H62 0.9500 . ?
C62 C61 1.399(4) . ?
C10 H10 0.9500 . ?
C29 C30 1.398(5) . ?
C9 C8 1.415(4) . ?
C8 C7 1.371(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.412(4) . ?
C47 C46 1.376(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.369(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.365(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.404(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.366(4) . ?
C58 H58 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.372(4) . ?
C42 H42 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.393(4) . ?
C2 H2 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.351(5) . ?
C13 C12 1.363(4) . ?
C13 C14 1.383(4) . ?
C12 H12 0.9500 . ?
C18 H18 0.9500 . ?
C14 H14 0.9500 . ?
C56 C57 1.385(11) . ?
C56 C55 1.370(12) . ?
C30 H30 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.360(5) . ?
N10 O9 1.259(11) . ?
N10 O10 1.219(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.407(4) . ?
O8 H8 0.8400 . ?
O8 C65 1.428(8) . ?
C41 C40 1.371(12) . ?
C41 C36 1.412(11) . ?
C6 H6 0.9500 . ?
C57 C52 1.408(11) . ?
C40 C39 1.381(11) . ?
C55 H55 0.9500 . ?
C55 C54 1.421(12) . ?
C39 H39 0.9500 . ?
C39 C38 1.399(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.406(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.418(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C52 C51 1.408(14) . ?
C52 C53 1.400(13) . ?
C51 H51 0.9500 . ?
C51 C50 1.361(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(12) . ?
C50 H50 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.363(13) . ?
C54 H54 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.418(12) . ?
C37 H37 0.9500 . ?
C37 C36 1.393(13) . ?
C37 C38 1.376(15) . ?
C38 H38 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O12 N11 1.203(13) . ?
N11 O13 1.253(13) . ?
N11 O14 1.256(11) . ?
C0 C0AA 1.372(12) . ?
C0 C3AA 1.400(12) . ?
C0AA H0AA 0.9500 . ?
C0AA C02M 1.402(12) . ?
C02M H02M 0.9500 . ?
C02M C1AA 1.376(15) . ?
C1AA H1AA 0.9500 . ?
C1AA C2AA 1.383(13) . ?
C2AA C3AA 1.420(10) . ?
C2AA C6AA 1.410(14) . ?
C3AA N00P 1.365(10) . ?
N00P C4AA 1.314(11) . ?
C4AA H4AA 0.9500 . ?
C4AA C5AA 1.413(11) . ?
C5AA H5AA 0.9500 . ?
C5AA C6AA 1.377(12) . ?
C6AA H6AA 0.9500 . ?
N00Z C7AA 1.335(10) . ?
N00Z C1BA 1.394(10) . ?
C7AA H7AA 0.9500 . ?
C7AA C8AA 1.411(11) . ?
C8AA H8AA 0.9500 . ?
C8AA C9AA 1.371(13) . ?
C9AA H9AA 0.9500 . ?
C9AA C0BA 1.407(12) . ?
C0BA C1BA 1.419(10) . ?
C0BA C5BA 1.393(13) . ?
C1BA C2BA 1.394(10) . ?
C2BA C3BA 1.353(11) . ?
C3BA H3BA 0.9500 . ?
C3BA C4BA 1.437(10) . ?
C4BA H4BA 0.9500 . ?
C4BA C5BA 1.372(11) . ?
C5BA H5BA 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 N3 89.09(8) . . ?
O1 Fe1 N4 86.66(8) . . ?
O1 Fe1 N2 94.99(8) . . ?
O1 Fe1 N1 175.88(9) . . ?
O2 Fe1 O1 94.27(8) . . ?
O2 Fe1 N3 176.35(8) . . ?
O2 Fe1 N4 95.32(8) . . ?
O2 Fe1 N2 87.09(9) . . ?
O2 Fe1 N1 89.64(9) . . ?
N3 Fe1 N1 87.03(9) . . ?
N4 Fe1 N3 83.44(9) . . ?
N4 Fe1 N1 94.26(9) . . ?
N2 Fe1 N3 94.04(9) . . ?
N2 Fe1 N4 176.98(9) . . ?
N2 Fe1 N1 83.91(9) . . ?
O4 Fe2 O3 93.38(9) . . ?
O4 Fe2 N8 95.09(9) . . ?
O4 Fe2 N6 86.56(10) . . ?
O4 Fe2 N5 88.6(5) . . ?
O4 Fe2 N7 174.2(5) . . ?
O4 Fe2 N00P 90.7(5) . . ?
O4 Fe2 N00Z 170.5(5) . . ?
O3 Fe2 N8 87.78(9) . . ?
O3 Fe2 N6 94.58(10) . . ?
O3 Fe2 N5 170.3(5) . . ?
O3 Fe2 N7 87.8(5) . . ?
O3 Fe2 N00P 174.2(5) . . ?
O3 Fe2 N00Z 90.7(4) . . ?
N8 Fe2 N6 177.05(11) . . ?
N8 Fe2 N5 101.5(5) . . ?
N8 Fe2 N7 90.6(5) . . ?
N8 Fe2 N00P 87.7(5) . . ?
N8 Fe2 N00Z 76.5(5) . . ?
N6 Fe2 N5 76.0(5) . . ?
N6 Fe2 N7 87.7(5) . . ?
N6 Fe2 N00P 89.9(5) . . ?
N6 Fe2 N00Z 101.7(5) . . ?
C16 O1 Fe1 126.44(16) . . ?
C32 O2 Fe1 126.03(16) . . ?
C64 O4 Fe2 126.12(17) . . ?
C48 O3 Fe2 126.33(17) . . ?
C25 N3 Fe1 112.56(16) . . ?
C17 N3 Fe1 128.73(19) . . ?
C17 N3 C25 118.7(2) . . ?
C24 N4 Fe1 113.56(16) . . ?
C26 N4 Fe1 124.51(17) . . ?
C26 N4 C24 121.8(2) . . ?
C10 N2 Fe1 125.08(19) . . ?
C10 N2 C8 121.9(2) . . ?
C8 N2 Fe1 112.97(17) . . ?
C9 N1 Fe1 112.30(17) . . ?
C1 N1 Fe1 128.45(19) . . ?
C1 N1 C9 119.2(2) . . ?
C58 N8 Fe2 125.0(2) . . ?
C58 N8 C56 131.2(8) . . ?
C58 N8 C2BA 112.2(8) . . ?
C56 N8 Fe2 103.8(7) . . ?
C2BA N8 Fe2 122.7(8) . . ?
C66 O15 H15A 109.5 . . ?
C42 N6 Fe2 125.7(2) . . ?
C42 N6 C40 112.4(7) . . ?
C42 N6 C0 130.3(7) . . ?
C40 N6 Fe2 121.7(7) . . ?
C0 N6 Fe2 103.8(7) . . ?
N3 C25 C24 116.7(2) . . ?
N3 C25 C20 122.0(2) . . ?
C20 C25 C24 121.3(2) . . ?
C25 C24 N4 113.6(2) . . ?
C23 C24 N4 127.2(2) . . ?
C23 C24 C25 119.1(2) . . ?
C32 C27 C26 123.5(2) . . ?
C28 C27 C32 119.5(2) . . ?
C28 C27 C26 116.8(2) . . ?
C25 C20 C21 118.2(2) . . ?
C25 C20 C19 117.5(2) . . ?
C19 C20 C21 124.3(2) . . ?
C16 C11 C10 123.6(2) . . ?
C12 C11 C16 119.1(3) . . ?
C12 C11 C10 117.3(2) . . ?
C41 N5 Fe2 117.2(8) . . ?
C33 N5 Fe2 122.7(8) . . ?
C33 N5 C41 120.1(9) . . ?
O2 C32 C27 124.8(2) . . ?
O2 C32 C31 117.6(2) . . ?
C31 C32 C27 117.6(3) . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C22 119.4(2) . . ?
C22 C23 H23 120.3 . . ?
C64 C59 C58 123.4(3) . . ?
C60 C59 C64 119.9(2) . . ?
C60 C59 C58 116.6(3) . . ?
O5 N9 O7 119.7(4) . . ?
O5 N9 O6 121.9(4) . . ?
O6 N9 O7 118.4(4) . . ?
O1 C16 C11 124.7(2) . . ?
O1 C16 C15 117.5(2) . . ?
C15 C16 C11 117.8(2) . . ?
C9 C4 C3 117.9(3) . . ?
C9 C4 C5 117.8(3) . . ?
C3 C4 C5 124.3(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 C23 121.8(2) . . ?
C21 C22 H22 119.1 . . ?
C64 C63 H63 119.1 . . ?
C62 C63 H63 119.1 . . ?
C62 C63 C64 121.8(2) . . ?
C57 N7 Fe2 105.5(7) . . ?
C49 N7 Fe2 132.6(9) . . ?
C49 N7 C57 121.9(9) . . ?
N4 C26 C27 124.9(2) . . ?
N4 C26 H26 117.5 . . ?
C27 C26 H26 117.5 . . ?
O4 C64 C59 125.1(2) . . ?
O4 C64 C63 117.5(2) . . ?
C63 C64 C59 117.4(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
N3 C17 H17 118.8 . . ?
N3 C17 C18 122.4(3) . . ?
C18 C17 H17 118.8 . . ?
C48 C43 C42 123.4(3) . . ?
C44 C43 C48 119.4(3) . . ?
C44 C43 C42 117.2(3) . . ?
C63 C62 H62 120.1 . . ?
C63 C62 C61 119.8(3) . . ?
C61 C62 H62 120.1 . . ?
N2 C10 C11 125.0(2) . . ?
N2 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
C28 C29 Cl2 120.1(2) . . ?
C28 C29 C30 120.8(3) . . ?
C30 C29 Cl2 119.1(2) . . ?
N1 C9 C4 121.8(2) . . ?
N1 C9 C8 116.8(2) . . ?
C4 C9 C8 121.4(2) . . ?
C9 C8 N2 113.9(2) . . ?
C7 C8 N2 126.8(3) . . ?
C7 C8 C9 119.3(3) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C46 C47 C48 122.0(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.1 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(3) . . ?
C2 C1 H1 119.0 . . ?
O3 C48 C43 124.8(3) . . ?
O3 C48 C47 117.9(2) . . ?
C47 C48 C43 117.3(3) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.5(2) . . ?
C61 C60 H60 119.8 . . ?
N8 C58 C59 124.7(3) . . ?
N8 C58 H58 117.6 . . ?
C59 C58 H58 117.6 . . ?
C62 C61 Cl4 119.6(2) . . ?
C60 C61 Cl4 119.8(2) . . ?
C60 C61 C62 120.6(3) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 C32 121.8(3) . . ?
C30 C31 H31 119.1 . . ?
N6 C42 C43 125.1(3) . . ?
N6 C42 H42 117.5 . . ?
C43 C42 H42 117.5 . . ?
C47 C46 H46 120.3 . . ?
C47 C46 C45 119.5(3) . . ?
C45 C46 H46 120.3 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.6 . . ?
C12 C13 Cl1 120.3(2) . . ?
C12 C13 C14 121.4(3) . . ?
C14 C13 Cl1 118.3(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C57 C56 N8 121.0(10) . . ?
C55 C56 N8 119.0(10) . . ?
C55 C56 C57 119.9(9) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C46 C45 Cl3 119.4(3) . . ?
C44 C45 Cl3 119.5(2) . . ?
C44 C45 C46 121.1(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
O11 N10 O9 118.7(7) . . ?
O10 N10 O11 122.4(11) . . ?
O10 N10 O9 118.9(7) . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C6 119.5(3) . . ?
C6 C7 H7 120.2 . . ?
C65 O8 H8 109.5 . . ?
N5 C41 C40 117.5(9) . . ?
N5 C41 C36 121.2(11) . . ?
C40 C41 C36 121.3(11) . . ?
C5 C6 C7 122.2(3) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
N7 C57 C52 120.0(11) . . ?
C56 C57 N7 118.4(9) . . ?
C56 C57 C52 121.6(11) . . ?
C41 C40 N6 106.9(9) . . ?
C41 C40 C39 120.1(9) . . ?
C39 C40 N6 132.6(11) . . ?
C56 C55 H55 120.6 . . ?
C56 C55 C54 118.7(10) . . ?
C54 C55 H55 120.6 . . ?
C40 C39 H39 120.5 . . ?
C40 C39 C38 119.1(10) . . ?
C38 C39 H39 120.5 . . ?
N5 C33 H33 118.9 . . ?
N5 C33 C34 122.2(10) . . ?
C34 C33 H33 118.9 . . ?
N7 C49 H49 120.0 . . ?
N7 C49 C50 120.0(9) . . ?
C50 C49 H49 120.0 . . ?
O15 C66 H66A 109.5 . . ?
O15 C66 H66B 109.5 . . ?
O15 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C57 C52 C51 117.2(11) . . ?
C53 C52 C57 118.2(11) . . ?
C53 C52 C51 124.5(10) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 C52 121.3(11) . . ?
C50 C51 H51 119.4 . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.5(9) . . ?
C35 C34 H34 120.8 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.5(11) . . ?
C51 C50 H50 120.2 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(10) . . ?
C54 C53 H53 120.1 . . ?
C55 C54 H54 119.2 . . ?
C53 C54 C55 121.7(10) . . ?
C53 C54 H54 119.2 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(9) . . ?
C36 C35 H35 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.1(9) . . ?
C41 C36 C35 117.5(10) . . ?
C37 C36 C41 118.2(11) . . ?
C37 C36 C35 124.1(9) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.2(10) . . ?
C37 C38 H38 119.4 . . ?
O8 C65 H65A 109.5 . . ?
O8 C65 H65B 109.5 . . ?
O8 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O12 N11 O13 120.4(10) . . ?
O12 N11 O14 122.1(11) . . ?
O13 N11 O14 117.2(14) . . ?
C0AA C0 N6 119.3(10) . . ?
C0AA C0 C3AA 119.2(9) . . ?
C3AA C0 N6 121.1(9) . . ?
C0 C0AA H0AA 119.9 . . ?
C0 C0AA C02M 120.1(10) . . ?
C02M C0AA H0AA 119.9 . . ?
C0AA C02M H02M 119.6 . . ?
C1AA C02M C0AA 120.8(10) . . ?
C1AA C02M H02M 119.6 . . ?
C02M C1AA H1AA 119.7 . . ?
C02M C1AA C2AA 120.6(11) . . ?
C2AA C1AA H1AA 119.7 . . ?
C1AA C2AA C3AA 118.5(12) . . ?
C1AA C2AA C6AA 125.5(9) . . ?
C6AA C2AA C3AA 116.0(11) . . ?
C0 C3AA C2AA 120.7(11) . . ?
N00P C3AA C0 117.3(9) . . ?
N00P C3AA C2AA 121.9(12) . . ?
C3AA N00P Fe2 107.8(8) . . ?
C4AA N00P Fe2 131.9(8) . . ?
C4AA N00P C3AA 120.3(8) . . ?
N00P C4AA H4AA 118.9 . . ?
N00P C4AA C5AA 122.1(9) . . ?
C5AA C4AA H4AA 118.9 . . ?
C4AA C5AA H5AA 120.9 . . ?
C6AA C5AA C4AA 118.1(9) . . ?
C6AA C5AA H5AA 120.9 . . ?
C2AA C6AA H6AA 119.2 . . ?
C5AA C6AA C2AA 121.5(8) . . ?
C5AA C6AA H6AA 119.2 . . ?
C7AA N00Z Fe2 123.6(8) . . ?
C7AA N00Z C1BA 118.8(8) . . ?
C1BA N00Z Fe2 117.5(7) . . ?
N00Z C7AA H7AA 118.7 . . ?
N00Z C7AA C8AA 122.5(9) . . ?
C8AA C7AA H7AA 118.7 . . ?
C7AA C8AA H8AA 120.1 . . ?
C9AA C8AA C7AA 119.7(9) . . ?
C9AA C8AA H8AA 120.1 . . ?
C8AA C9AA H9AA 120.3 . . ?
C8AA C9AA C0BA 119.3(9) . . ?
C0BA C9AA H9AA 120.3 . . ?
C9AA C0BA C1BA 118.9(11) . . ?
C5BA C0BA C9AA 124.3(9) . . ?
C5BA C0BA C1BA 116.7(10) . . ?
N00Z C1BA C0BA 120.6(10) . . ?
N00Z C1BA C2BA 116.3(8) . . ?
C2BA C1BA C0BA 123.1(11) . . ?
C1BA C2BA N8 107.0(9) . . ?
C3BA C2BA N8 134.4(11) . . ?
C3BA C2BA C1BA 118.5(8) . . ?
C2BA C3BA H3BA 119.9 . . ?
C2BA C3BA C4BA 120.3(9) . . ?
C4BA C3BA H3BA 119.9 . . ?
C3BA C4BA H4BA 120.0 . . ?
C5BA C4BA C3BA 120.0(9) . . ?
C5BA C4BA H4BA 120.0 . . ?
C0BA C5BA H5BA 119.4 . . ?
C4BA C5BA C0BA 121.3(8) . . ?
C4BA C5BA H5BA 119.4 . . ?

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 0.8(4) . . . . ?
Fe1 O1 C16 C15 178.93(18) . . . . ?
Fe1 O2 C32 C27 1.7(4) . . . . ?
Fe1 O2 C32 C31 -179.14(17) . . . . ?
Fe1 N3 C25 C24 2.1(3) . . . . ?
Fe1 N3 C25 C20 -179.97(18) . . . . ?
Fe1 N3 C17 C18 -180.0(2) . . . . ?
Fe1 N4 C24 C25 -2.7(3) . . . . ?
Fe1 N4 C24 C23 178.7(2) . . . . ?
Fe1 N4 C26 C27 -8.3(3) . . . . ?
Fe1 N2 C10 C11 -3.2(4) . . . . ?
Fe1 N2 C8 C9 -1.3(3) . . . . ?
Fe1 N2 C8 C7 178.0(3) . . . . ?
Fe1 N1 C9 C4 -176.4(2) . . . . ?
Fe1 N1 C9 C8 3.4(3) . . . . ?
Fe1 N1 C1 C2 176.8(2) . . . . ?
Fe2 O4 C64 C59 2.4(4) . . . . ?
Fe2 O4 C64 C63 -177.21(17) . . . . ?
Fe2 O3 C48 C43 -3.6(4) . . . . ?
Fe2 O3 C48 C47 176.13(19) . . . . ?
Fe2 N8 C58 C59 -6.5(4) . . . . ?
Fe2 N8 C56 C57 -6.1(19) . . . . ?
Fe2 N8 C56 C55 178.0(17) . . . . ?
Fe2 N8 C2BA C1BA -0.3(15) . . . . ?
Fe2 N8 C2BA C3BA 176.9(15) . . . . ?
Fe2 N6 C42 C43 -2.5(5) . . . . ?
Fe2 N6 C40 C41 9.9(13) . . . . ?
Fe2 N6 C40 C39 -177.5(11) . . . . ?
Fe2 N6 C0 C0AA -175.9(11) . . . . ?
Fe2 N6 C0 C3AA -3.7(15) . . . . ?
Fe2 N5 C41 C40 0(2) . . . . ?
Fe2 N5 C41 C36 177.3(11) . . . . ?
Fe2 N5 C33 C34 178.5(11) . . . . ?
Fe2 N7 C57 C56 5(2) . . . . ?
Fe2 N7 C57 C52 -177.7(11) . . . . ?
Fe2 N7 C49 C50 179.2(12) . . . . ?
Fe2 N00P C4AA C5AA -179.3(12) . . . . ?
Fe2 N00Z C7AA C8AA -179.8(9) . . . . ?
Fe2 N00Z C1BA C0BA -178.5(10) . . . . ?
Fe2 N00Z C1BA C2BA 1(2) . . . . ?
Cl2 C29 C30 C31 179.5(2) . . . . ?
Cl1 C13 C12 C11 179.2(2) . . . . ?
Cl1 C13 C14 C15 -178.5(2) . . . . ?
O1 Fe1 O2 C32 79.9(2) . . . . ?
O1 C16 C15 C14 179.6(2) . . . . ?
O2 Fe1 O1 C16 83.8(2) . . . . ?
O2 C32 C31 C30 -178.7(2) . . . . ?
O4 Fe2 O3 C48 89.6(2) . . . . ?
O3 Fe2 O4 C64 81.7(2) . . . . ?
N3 Fe1 O1 C16 -97.7(2) . . . . ?
N3 C25 C24 N4 0.4(3) . . . . ?
N3 C25 C24 C23 179.1(2) . . . . ?
N3 C25 C20 C21 -178.1(2) . . . . ?
N3 C25 C20 C19 -0.2(4) . . . . ?
N3 C17 C18 C19 0.1(4) . . . . ?
N4 Fe1 O1 C16 178.9(2) . . . . ?
N4 Fe1 O2 C32 -7.2(2) . . . . ?
N4 C24 C23 C22 177.2(2) . . . . ?
N2 Fe1 O1 C16 -3.7(2) . . . . ?
N2 Fe1 O2 C32 174.7(2) . . . . ?
N2 C8 C7 C6 -178.3(3) . . . . ?
N1 Fe1 O2 C32 -101.4(2) . . . . ?
N1 C9 C8 N2 -1.4(4) . . . . ?
N1 C9 C8 C7 179.2(3) . . . . ?
N1 C1 C2 C3 -1.0(4) . . . . ?
N8 Fe2 O4 C64 -6.3(2) . . . . ?
N8 Fe2 O3 C48 -175.5(2) . . . . ?
N8 C56 C57 N7 1(3) . . . . ?
N8 C56 C57 C52 -176.5(13) . . . . ?
N8 C56 C55 C54 178.4(14) . . . . ?
N8 C2BA C3BA C4BA -179.4(13) . . . . ?
N6 Fe2 O4 C64 176.1(2) . . . . ?
N6 Fe2 O3 C48 2.8(2) . . . . ?
N6 C40 C39 C38 -175.2(12) . . . . ?
N6 C0 C0AA C02M 175.3(12) . . . . ?
N6 C0 C3AA C2AA -177.5(11) . . . . ?
N6 C0 C3AA N00P 6(2) . . . . ?
C25 N3 C17 C18 0.1(4) . . . . ?
C25 C24 C23 C22 -1.4(4) . . . . ?
C25 C20 C21 C22 -0.4(4) . . . . ?
C25 C20 C19 C18 0.4(4) . . . . ?
C24 N4 C26 C27 175.9(2) . . . . ?
C24 C25 C20 C21 -0.3(4) . . . . ?
C24 C25 C20 C19 177.7(2) . . . . ?
C24 C23 C22 C21 0.7(4) . . . . ?
C27 C32 C31 C30 0.6(4) . . . . ?
C27 C28 C29 Cl2 -178.7(2) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C20 C25 C24 N4 -177.6(2) . . . . ?
C20 C25 C24 C23 1.2(4) . . . . ?
C20 C19 C18 C17 -0.3(4) . . . . ?
C11 C16 C15 C14 -2.1(4) . . . . ?
N5 Fe2 O4 C64 -107.8(5) . . . . ?
N5 C41 C40 N6 -6(2) . . . . ?
N5 C41 C40 C39 -179.6(14) . . . . ?
N5 C41 C36 C35 5(2) . . . . ?
N5 C41 C36 C37 -179.1(16) . . . . ?
N5 C33 C34 C35 3(2) . . . . ?
C32 C27 C26 N4 -0.1(4) . . . . ?
C32 C27 C28 C29 -0.6(4) . . . . ?
C32 C31 C30 C29 -1.1(4) . . . . ?
C23 C22 C21 C20 0.2(4) . . . . ?
C59 C60 C61 Cl4 -178.4(2) . . . . ?
C59 C60 C61 C62 1.3(4) . . . . ?
C16 C11 C10 N2 -1.3(4) . . . . ?
C16 C11 C12 C13 -1.0(4) . . . . ?
C16 C15 C14 C13 -0.4(4) . . . . ?
C4 C9 C8 N2 178.4(2) . . . . ?
C4 C9 C8 C7 -0.9(4) . . . . ?
C4 C3 C2 C1 2.9(4) . . . . ?
C4 C5 C6 C7 -1.8(5) . . . . ?
C63 C62 C61 Cl4 178.7(2) . . . . ?
C63 C62 C61 C60 -1.0(4) . . . . ?
N7 Fe2 O3 C48 -84.7(6) . . . . ?
N7 C57 C52 C51 -1(2) . . . . ?
N7 C57 C52 C53 -178.7(15) . . . . ?
N7 C49 C50 C51 -3(2) . . . . ?
C26 N4 C24 C25 173.5(2) . . . . ?
C26 N4 C24 C23 -5.1(4) . . . . ?
C26 C27 C32 O2 3.9(4) . . . . ?
C26 C27 C32 C31 -175.3(2) . . . . ?
C26 C27 C28 C29 175.2(2) . . . . ?
C64 C59 C60 C61 -0.7(4) . . . . ?
C64 C59 C58 N8 0.1(4) . . . . ?
C64 C63 C62 C61 0.0(4) . . . . ?
C28 C27 C32 O2 179.5(2) . . . . ?
C28 C27 C32 C31 0.3(4) . . . . ?
C28 C27 C26 N4 -175.8(2) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C21 C20 C19 C18 178.2(3) . . . . ?
C17 N3 C25 C24 -178.0(2) . . . . ?
C17 N3 C25 C20 0.0(4) . . . . ?
C43 C44 C45 Cl3 179.9(2) . . . . ?
C43 C44 C45 C46 0.9(5) . . . . ?
C62 C63 C64 O4 -179.8(2) . . . . ?
C62 C63 C64 C59 0.6(4) . . . . ?
C10 N2 C8 C9 -179.8(2) . . . . ?
C10 N2 C8 C7 -0.5(4) . . . . ?
C10 C11 C16 O1 2.6(4) . . . . ?
C10 C11 C16 C15 -175.5(3) . . . . ?
C10 C11 C12 C13 177.4(3) . . . . ?
C9 N1 C1 C2 -1.6(4) . . . . ?
C9 C4 C3 C2 -2.2(4) . . . . ?
C9 C4 C5 C6 1.8(5) . . . . ?
C9 C8 C7 C6 0.9(5) . . . . ?
C8 N2 C10 C11 175.1(2) . . . . ?
C8 C7 C6 C5 0.4(5) . . . . ?
C47 C46 C45 Cl3 -179.3(2) . . . . ?
C47 C46 C45 C44 -0.3(5) . . . . ?
C3 C4 C9 N1 -0.4(4) . . . . ?
C3 C4 C9 C8 179.8(3) . . . . ?
C3 C4 C5 C6 -178.5(3) . . . . ?
C19 C20 C21 C22 -178.2(3) . . . . ?
C1 N1 C9 C4 2.3(4) . . . . ?
C1 N1 C9 C8 -177.9(2) . . . . ?
C48 C43 C42 N6 2.4(5) . . . . ?
C48 C43 C44 C45 -0.1(4) . . . . ?
C48 C47 C46 C45 -1.1(5) . . . . ?
C60 C59 C64 O4 -179.8(2) . . . . ?
C60 C59 C64 C63 -0.2(4) . . . . ?
C60 C59 C58 N8 -177.9(3) . . . . ?
C58 N8 C56 C57 173.3(11) . . . . ?
C58 N8 C56 C55 -3(2) . . . . ?
C58 N8 C2BA C1BA 176.8(10) . . . . ?
C58 N8 C2BA C3BA -6(2) . . . . ?
C58 C59 C64 O4 2.2(4) . . . . ?
C58 C59 C64 C63 -178.1(2) . . . . ?
C58 C59 C60 C61 177.3(2) . . . . ?
C42 N6 C40 C41 -175.0(9) . . . . ?
C42 N6 C40 C39 -2.3(16) . . . . ?
C42 N6 C0 C0AA 9.0(17) . . . . ?
C42 N6 C0 C3AA -178.8(10) . . . . ?
C42 C43 C48 O3 0.9(5) . . . . ?
C42 C43 C48 C47 -178.8(3) . . . . ?
C42 C43 C44 C45 177.7(3) . . . . ?
C46 C47 C48 O3 -177.9(3) . . . . ?
C46 C47 C48 C43 1.8(4) . . . . ?
C44 C43 C48 O3 178.5(3) . . . . ?
C44 C43 C48 C47 -1.2(4) . . . . ?
C44 C43 C42 N6 -175.3(3) . . . . ?
C12 C11 C16 O1 -179.1(3) . . . . ?
C12 C11 C16 C15 2.7(4) . . . . ?
C12 C11 C10 N2 -179.5(3) . . . . ?
C12 C13 C14 C15 2.2(4) . . . . ?
C14 C13 C12 C11 -1.5(4) . . . . ?
C56 N8 C58 C59 174.2(11) . . . . ?
C56 C57 C52 C51 176.7(16) . . . . ?
C56 C57 C52 C53 -1(2) . . . . ?
C56 C55 C54 C53 -2(3) . . . . ?
C5 C4 C9 N1 179.4(3) . . . . ?
C5 C4 C9 C8 -0.4(4) . . . . ?
C5 C4 C3 C2 178.1(3) . . . . ?
C41 N5 C33 C34 -4(3) . . . . ?
C41 C40 C39 C38 -3(2) . . . . ?
C57 N7 C49 C50 1(2) . . . . ?
C57 C56 C55 C54 3(3) . . . . ?
C57 C52 C51 C50 -2(2) . . . . ?
C57 C52 C53 C54 2(2) . . . . ?
C40 N6 C42 C43 -177.4(7) . . . . ?
C40 C41 C36 C35 -177.6(13) . . . . ?
C40 C41 C36 C37 -2(2) . . . . ?
C40 C39 C38 C37 2.3(19) . . . . ?
C55 C56 C57 N7 176.6(18) . . . . ?
C55 C56 C57 C52 -1(3) . . . . ?
C33 N5 C41 C40 -177.8(16) . . . . ?
C33 N5 C41 C36 -1(3) . . . . ?
C33 C34 C35 C36 2.1(19) . . . . ?
C49 N7 C57 C56 -176.1(16) . . . . ?
C49 N7 C57 C52 1(2) . . . . ?
C52 C51 C50 C49 4(2) . . . . ?
C52 C53 C54 C55 0(2) . . . . ?
C51 C52 C53 C54 -176.4(14) . . . . ?
C34 C35 C36 C41 -6.0(19) . . . . ?
C34 C35 C36 C37 178.7(13) . . . . ?
C53 C52 C51 C50 176.0(15) . . . . ?
C36 C41 C40 N6 177.0(12) . . . . ?
C36 C41 C40 C39 3(2) . . . . ?
C36 C37 C38 C39 -1(2) . . . . ?
C38 C37 C36 C41 1(2) . . . . ?
C38 C37 C36 C35 176.2(13) . . . . ?
C0 N6 C42 C43 171.6(8) . . . . ?
C0 C0AA C02M C1AA 0(2) . . . . ?
C0 C3AA N00P Fe2 -4(2) . . . . ?
C0 C3AA N00P C4AA 178.0(16) . . . . ?
C0AA C0 C3AA C2AA -5(2) . . . . ?
C0AA C0 C3AA N00P 177.7(14) . . . . ?
C0AA C02M C1AA C2AA -1(2) . . . . ?
C02M C1AA C2AA C3AA -1.3(18) . . . . ?
C02M C1AA C2AA C6AA -179.8(12) . . . . ?
C1AA C2AA C3AA C0 5(2) . . . . ?
C1AA C2AA C3AA N00P -178.7(15) . . . . ?
C1AA C2AA C6AA C5AA 178.2(13) . . . . ?
C2AA C3AA N00P Fe2 179.1(11) . . . . ?
C2AA C3AA N00P C4AA 1(3) . . . . ?
C3AA C0 C0AA C02M 3(2) . . . . ?
C3AA C2AA C6AA C5AA -0.3(18) . . . . ?
C3AA N00P C4AA C5AA -2(3) . . . . ?
N00P Fe2 O4 C64 -94.1(6) . . . . ?
N00P C4AA C5AA C6AA 1(2) . . . . ?
C4AA C5AA C6AA C2AA 0(2) . . . . ?
C6AA C2AA C3AA C0 -176.8(13) . . . . ?
C6AA C2AA C3AA N00P 0(2) . . . . ?
N00Z Fe2 O3 C48 -99.0(5) . . . . ?
N00Z C7AA C8AA C9AA 1(2) . . . . ?
N00Z C1BA C2BA N8 -0.3(19) . . . . ?
N00Z C1BA C2BA C3BA -177.9(15) . . . . ?
C7AA N00Z C1BA C0BA 5(2) . . . . ?
C7AA N00Z C1BA C2BA -175.8(13) . . . . ?
C7AA C8AA C9AA C0BA 0(2) . . . . ?
C8AA C9AA C0BA C1BA 1(2) . . . . ?
C8AA C9AA C0BA C5BA 176.8(13) . . . . ?
C9AA C0BA C1BA N00Z -4(2) . . . . ?
C9AA C0BA C1BA C2BA 177.0(14) . . . . ?
C9AA C0BA C5BA C4BA -177.8(11) . . . . ?
C0BA C1BA C2BA N8 178.9(12) . . . . ?
C0BA C1BA C2BA C3BA 1(2) . . . . ?
C1BA N00Z C7AA C8AA -4(2) . . . . ?
C1BA C0BA C5BA C4BA -1.9(19) . . . . ?
C1BA C2BA C3BA C4BA -2(2) . . . . ?
C2BA N8 C58 C59 176.6(7) . . . . ?
C2BA C3BA C4BA C5BA 2(2) . . . . ?
C3BA C4BA C5BA C0BA 0.8(19) . . . . ?
C5BA C0BA C1BA N00Z -179.9(13) . . . . ?
C5BA C0BA C1BA C2BA 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_rdt91-150k
_database_code_depnum_ccdc_archive 'CCDC 2175691'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32 H20 Cl2 Fe N4 O2, 2(N0.5 O1.5), 1[CH3CH2CH2OH]'
_chemical_formula_sum            'C35 H28 Cl2 Fe N5 O6'
_chemical_formula_weight         741.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         C35H28FeCl2N5O6
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.1751(3)
_cell_length_b                   11.0201(2)
_cell_length_c                   29.7982(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.4220(10)
_cell_angle_gamma                90
_cell_volume                     6296.53(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14871
_cell_measurement_temperature    150.0(5)
_cell_measurement_theta_max      68.0430
_cell_measurement_theta_min      2.7270
_shelx_estimated_absorpt_T_max   0.723
_shelx_estimated_absorpt_T_min   0.422
_exptl_absorpt_coefficient_mu    5.887
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0371
0 0 -1 0.0223
2 5 -5 0.0912
-5 0 2 0.0874
5 0 -2 0.0633
0 -5 -2 0.0791
1 5 1 0.0840
5 -3 2 0.0864
-5 3 -2 0.1010

_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.059
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0006 -0.0013 1.0004 -0.0497 -0.0141 0.0031
-0.0006 0.0013 -1.0004 0.0497 0.0141 -0.0031
2.0051 5.0048 -4.9793 0.2750 0.1287 0.6986
-4.9990 -0.0008 2.0100 -0.2084 0.3405 -0.1096
4.9990 0.0008 -2.0100 0.2084 -0.3405 0.1096
-0.0090 -4.9963 -2.0270 0.1162 -0.1772 -0.6741
1.0084 4.9972 1.0248 -0.0448 0.1176 0.6941
4.9964 -3.0039 1.9757 0.0200 -0.5204 -0.2786
-4.9964 3.0039 -1.9757 -0.0200 0.5204 0.2786

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            24396
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.663
_diffrn_reflns_theta_min         2.966
_diffrn_ambient_temperature      150.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -31.00   0.50   11.60    --  -40.91 -22.00-168.00  158
  2  ω    -50.00  28.00   0.50   11.60    --  -40.91  22.00  -3.00  156
  3  ω    -28.00  51.00   0.50   11.60    --   40.91 -22.00-168.00  158
  4  ω     31.00 110.00   0.50   11.60    --   40.91  22.00  -3.00  158
  5  ω     87.00 157.00   0.50   46.60    --   96.59  22.00  -3.00  140
  6  ω     28.00 106.00   0.50   46.60    --   96.59 -22.00-168.00  156
  7  ω    -53.00  23.00   0.50   11.60    --  -40.91  37.00  60.00  152
  8  ω    -66.00  24.00   0.50   11.60    --  -40.91  77.00  90.00  180
  9  ω   -109.00 -32.00   0.50   11.60    --  -40.91 -25.00  90.00  154
 10  ω    -50.00  27.00   0.50   11.60    --  -40.91  25.00 -90.00  154
 11  ω    -66.00  24.00   0.50   11.60    --  -40.91  77.00  30.00  180
 12  ω    -23.00  71.00   0.50   11.60    --   40.91 -91.00-120.00  188
 13  ω    -23.00  53.00   0.50   11.60    --   40.91 -37.00   0.00  152
 14  ω     34.00 113.00   0.50   46.60    --   96.59 -50.00 -30.00  158
 15  ω     32.00 109.00   0.50   46.60    --   96.59-117.00 150.00  154
 16  ω     88.00 157.00   0.50   46.60    --   96.59  25.00-180.00  138
 17  ω     88.00 157.00   0.50   46.60    --   96.59  25.00-120.00  138
 18  ω     29.00 105.00   0.50   46.60    --   96.59 -25.00 -30.00  152
 19  ω     88.00 157.00   0.50   46.60    --   96.59  25.00 120.00  138
 20  ω     32.00 109.00   0.50   46.60    --   96.59-117.00 -30.00  154
 21  ω     87.00 157.00   0.50   46.60    --   96.59  33.00-150.00  140
 22  ω     32.00 109.00   0.50   46.60    --   96.59-117.00   0.00  154
 23  ω     67.00 157.00   0.50   46.60    --   96.59 144.00-150.00  180
 24  ω     31.00 106.00   0.50   46.60    --   96.59 -33.00  60.00  150
 25  ω     32.00 122.00   0.50   46.60    --   96.59 -77.00 -30.00  180
 26  ω   -104.00 -21.00   0.50   11.60    --  -40.91 -63.00 -30.00  166
 27  ω   -104.00 -21.00   0.50   11.60    --  -40.91 -63.00-180.00  166
 28  ω   -104.00 -21.00   0.50   11.60    --  -40.91 -63.00  60.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0217320000
_diffrn_orient_matrix_UB_12      -0.0031591000
_diffrn_orient_matrix_UB_13      -0.0496502000
_diffrn_orient_matrix_UB_21      -0.0737674000
_diffrn_orient_matrix_UB_22      0.0412998000
_diffrn_orient_matrix_UB_23      -0.0140338000
_diffrn_orient_matrix_UB_31      0.0232209000
_diffrn_orient_matrix_UB_32      0.1335459000
_diffrn_orient_matrix_UB_33      0.0032862000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5213
_reflns_number_total             5757
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0933P)²+13.5180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1616
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O5-N6
 1.23 with sigma of 0.02
 O5-O4
 2.1 with sigma of 0.02
 O4-N6
 1.23 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N6, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3, N5, O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O5, N6, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: O9(0.5) O5(0.5)
5.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)
;
_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 0.48891(2) 0.32550(4) 0.59805(2) 0.03539(17) Uani 1 1 d . . . . .
Cl1 Cl 0.74219(5) 0.79845(10) 0.56758(4) 0.0664(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19460(5) 0.64132(9) 0.68963(3) 0.0538(2) Uani 1 1 d . . . . .
O1 O 0.53387(12) 0.4492(2) 0.62921(8) 0.0428(5) Uani 1 1 d . . . . .
O2 O 0.41292(11) 0.4221(2) 0.57970(8) 0.0409(5) Uani 1 1 d . . . . .
N1 N 0.56198(13) 0.2101(2) 0.61812(10) 0.0387(6) Uani 1 1 d . . . . .
N2 N 0.44736(13) 0.2830(2) 0.65568(9) 0.0368(6) Uani 1 1 d . . . . .
N3 N 0.44699(14) 0.1906(3) 0.56366(10) 0.0407(6) Uani 1 1 d . . . . .
N4 N 0.53197(13) 0.3620(2) 0.54089(9) 0.0379(6) Uani 1 1 d . . . . .
C1 C 0.62047(16) 0.1814(3) 0.59745(13) 0.0414(8) Uani 1 1 d . . . . .
H1 H 0.631171 0.219383 0.570492 0.050 Uiso 1 1 calc R U . . .
C2 C 0.66721(17) 0.0942(3) 0.61536(13) 0.0471(8) Uani 1 1 d . . . . .
H2 H 0.708319 0.076367 0.600365 0.057 Uiso 1 1 calc R U . . .
C3 C 0.65220(18) 0.0367(3) 0.65425(14) 0.0495(9) Uani 1 1 d . . . . .
H3 H 0.682873 -0.020756 0.665897 0.059 Uiso 1 1 calc R U . . .
C4 C 0.58987(18) 0.0642(3) 0.67715(13) 0.0468(8) Uani 1 1 d . . . . .
C5 C 0.5686(2) 0.0096(4) 0.71756(15) 0.0586(10) Uani 1 1 d . . . . .
H5 H 0.595790 -0.051024 0.730480 0.070 Uiso 1 1 calc R U . . .
C6 C 0.5080(2) 0.0451(4) 0.73805(15) 0.0608(10) Uani 1 1 d . . . . .
H6 H 0.494867 0.008540 0.764815 0.073 Uiso 1 1 calc R U . . .
C7 C 0.4654(2) 0.1361(4) 0.71910(14) 0.0537(9) Uani 1 1 d . . . . .
H7 H 0.424684 0.159539 0.733465 0.064 Uiso 1 1 calc R U . . .
C8 C 0.48398(18) 0.1904(3) 0.67945(12) 0.0421(7) Uani 1 1 d . . . . .
C9 C 0.54665(17) 0.1547(3) 0.65796(12) 0.0410(7) Uani 1 1 d . . . . .
C10 C 0.39547(16) 0.3387(3) 0.67319(11) 0.0372(7) Uani 1 1 d . . . . .
H10 H 0.383394 0.317690 0.702344 0.045 Uiso 1 1 calc R U . . .
C11 C 0.35472(16) 0.4304(3) 0.65147(11) 0.0374(7) Uani 1 1 d . . . . .
C12 C 0.30100(17) 0.4851(3) 0.67663(12) 0.0406(7) Uani 1 1 d . . . . .
H12 H 0.294587 0.462609 0.706394 0.049 Uiso 1 1 calc R U . . .
C13 C 0.25852(16) 0.5703(3) 0.65776(12) 0.0424(7) Uani 1 1 d . . . . .
C14 C 0.26438(18) 0.5996(3) 0.61263(13) 0.0475(8) Uani 1 1 d . . . . .
H14 H 0.233624 0.654764 0.599591 0.057 Uiso 1 1 calc R U . . .
C15 C 0.31571(17) 0.5470(3) 0.58727(12) 0.0450(8) Uani 1 1 d . . . . .
H15 H 0.318853 0.566766 0.557014 0.054 Uiso 1 1 calc R U . . .
C16 C 0.36355(16) 0.4641(3) 0.60575(11) 0.0391(7) Uani 1 1 d . . . . .
C17 C 0.40212(17) 0.1058(3) 0.57807(13) 0.0461(8) Uani 1 1 d . . . . .
H17 H 0.390257 0.104191 0.608267 0.055 Uiso 1 1 calc R U . . .
C18 C 0.37259(19) 0.0194(3) 0.54902(14) 0.0517(9) Uani 1 1 d . . . . .
H18 H 0.342151 -0.038696 0.560200 0.062 Uiso 1 1 calc R U . . .
C19 C 0.38830(19) 0.0204(4) 0.50451(14) 0.0535(9) Uani 1 1 d . . . . .
H19 H 0.368179 -0.036044 0.485159 0.064 Uiso 1 1 calc R U . . .
C20 C 0.43535(17) 0.1077(3) 0.48807(13) 0.0451(8) Uani 1 1 d . . . . .
C21 C 0.4558(2) 0.1185(4) 0.44261(13) 0.0524(9) Uani 1 1 d . . . . .
H21 H 0.437879 0.065223 0.421236 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5013(2) 0.2061(4) 0.43018(13) 0.0530(9) Uani 1 1 d . . . . .
H22 H 0.514543 0.211072 0.400276 0.064 Uiso 1 1 calc R U . . .
C23 C 0.52916(19) 0.2895(4) 0.46111(13) 0.0486(8) Uani 1 1 d . . . . .
H23 H 0.560353 0.348696 0.451684 0.058 Uiso 1 1 calc R U . . .
C24 C 0.51013(16) 0.2831(3) 0.50505(12) 0.0393(7) Uani 1 1 d . . . . .
C25 C 0.46366(16) 0.1926(3) 0.51917(12) 0.0402(7) Uani 1 1 d . . . . .
C26 C 0.57431(16) 0.4491(3) 0.53408(12) 0.0404(7) Uani 1 1 d . . . . .
H26 H 0.588899 0.461233 0.504723 0.049 Uiso 1 1 calc R U . . .
C27 C 0.60113(16) 0.5289(3) 0.56710(12) 0.0400(7) Uani 1 1 d . . . . .
C28 C 0.65129(18) 0.6155(3) 0.55387(14) 0.0493(8) Uani 1 1 d . . . . .
H28 H 0.664746 0.619828 0.523993 0.059 Uiso 1 1 calc R U . . .
C29 C 0.68044(19) 0.6936(3) 0.58487(14) 0.0490(9) Uani 1 1 d . . . . .
C30 C 0.6598(2) 0.6897(3) 0.62966(14) 0.0507(9) Uani 1 1 d . . . . .
H30 H 0.679779 0.742893 0.650289 0.061 Uiso 1 1 calc R U . . .
C31 C 0.6109(2) 0.6088(3) 0.64347(13) 0.0483(8) Uani 1 1 d . . . . .
H31 H 0.597631 0.608220 0.673429 0.058 Uiso 1 1 calc R U . . .
C32 C 0.57969(17) 0.5256(3) 0.61329(12) 0.0416(7) Uani 1 1 d . . . . .
N5 N 0.750000 0.2468(4) 0.500000 0.0518(9) Uani 1 2 d S T P . .
O3 O 0.69744(18) 0.3013(4) 0.51209(12) 0.0840(10) Uani 1 1 d . . . . .
O4 O 0.3055(3) 0.2703(6) 0.76330(16) 0.1351(19) Uani 1 1 d D . . . .
N6 N 0.250000 0.250000 0.750000 0.0716(13) Uani 1 2 d DS . P . .
O9 O 0.7520(6) 0.1481(7) 0.4814(4) 0.122(5) Uani 0.5 1 d . . P . .
O5 O 0.2204(7) 0.3279(8) 0.7723(4) 0.149(4) Uani 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.858(2) . ?
Fe1 O2 1.882(2) . ?
Fe1 N1 1.981(3) . ?
Fe1 N2 1.955(3) . ?
Fe1 N3 1.973(3) . ?
Fe1 N4 1.941(3) . ?
Cl1 C29 1.736(4) . ?
Cl2 C13 1.742(3) . ?
O1 C32 1.308(4) . ?
O2 C16 1.313(4) . ?
N1 C1 1.322(4) . ?
N1 C9 1.369(5) . ?
N2 C8 1.424(4) . ?
N2 C10 1.283(4) . ?
N3 C17 1.343(4) . ?
N3 C25 1.366(5) . ?
N4 C24 1.437(4) . ?
N4 C26 1.274(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.416(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.353(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(5) . ?
C4 C5 1.409(6) . ?
C4 C9 1.415(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.409(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(5) . ?
C8 C9 1.421(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.430(4) . ?
C11 C12 1.413(5) . ?
C11 C16 1.423(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(5) . ?
C13 C14 1.388(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.404(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.362(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.410(5) . ?
C20 C21 1.418(6) . ?
C20 C25 1.421(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.355(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.404(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.364(5) . ?
C24 C25 1.404(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.414(5) . ?
C27 C28 1.413(5) . ?
C27 C32 1.440(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(5) . ?
C29 C30 1.395(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.360(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.414(5) . ?
N5 O3 1.230(4) . ?
N5 O3 1.230(4) 2_656 ?
N5 O9 1.222(8) . ?
N5 O9 1.222(8) 2_656 ?
O4 N6 1.155(4) . ?
O4 O5 1.774(11) . ?
O4 O5 1.591(13) 7_556 ?
N6 O4 1.155(4) 7_556 ?
N6 O5 1.227(9) 7_556 ?
N6 O5 1.227(9) . ?
O9 O9 1.11(2) 2_656 ?
O5 O4 1.591(13) 7_556 ?

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 94.91(10) . . ?
O1 Fe1 N1 89.74(11) . . ?
O1 Fe1 N2 85.84(11) . . ?
O1 Fe1 N3 176.38(11) . . ?
O1 Fe1 N4 95.04(11) . . ?
O2 Fe1 N1 174.14(11) . . ?
O2 Fe1 N2 94.07(10) . . ?
O2 Fe1 N3 87.92(11) . . ?
O2 Fe1 N4 87.79(10) . . ?
N2 Fe1 N1 82.70(11) . . ?
N2 Fe1 N3 96.23(12) . . ?
N3 Fe1 N1 87.58(11) . . ?
N4 Fe1 N1 95.36(11) . . ?
N4 Fe1 N2 177.87(11) . . ?
N4 Fe1 N3 82.80(12) . . ?
C32 O1 Fe1 126.9(2) . . ?
C16 O2 Fe1 126.0(2) . . ?
C1 N1 Fe1 127.8(2) . . ?
C1 N1 C9 119.1(3) . . ?
C9 N1 Fe1 113.1(2) . . ?
C8 N2 Fe1 113.9(2) . . ?
C10 N2 Fe1 124.4(2) . . ?
C10 N2 C8 121.4(3) . . ?
C17 N3 Fe1 128.2(3) . . ?
C17 N3 C25 118.4(3) . . ?
C25 N3 Fe1 113.2(2) . . ?
C24 N4 Fe1 113.8(2) . . ?
C26 N4 Fe1 124.9(2) . . ?
C26 N4 C24 121.3(3) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(3) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C9 116.8(3) . . ?
C5 C4 C3 124.9(3) . . ?
C5 C4 C9 118.3(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 N2 127.6(3) . . ?
C7 C8 C9 119.5(3) . . ?
C9 C8 N2 112.9(3) . . ?
N1 C9 C4 122.4(3) . . ?
N1 C9 C8 117.1(3) . . ?
C4 C9 C8 120.5(3) . . ?
N2 C10 H10 117.4 . . ?
N2 C10 C11 125.2(3) . . ?
C11 C10 H10 117.4 . . ?
C12 C11 C10 117.3(3) . . ?
C12 C11 C16 119.3(3) . . ?
C16 C11 C10 123.3(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 Cl2 120.4(3) . . ?
C12 C13 C14 120.5(3) . . ?
C14 C13 Cl2 119.1(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
O2 C16 C11 124.4(3) . . ?
O2 C16 C15 118.0(3) . . ?
C15 C16 C11 117.6(3) . . ?
N3 C17 H17 118.9 . . ?
N3 C17 C18 122.1(4) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 124.8(3) . . ?
C19 C20 C25 117.7(4) . . ?
C21 C20 C25 117.5(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.0(4) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 N4 127.1(3) . . ?
C23 C24 C25 120.0(3) . . ?
C25 C24 N4 112.9(3) . . ?
N3 C25 C20 122.1(3) . . ?
N3 C25 C24 117.1(3) . . ?
C24 C25 C20 120.8(3) . . ?
N4 C26 H26 117.0 . . ?
N4 C26 C27 125.9(3) . . ?
C27 C26 H26 117.0 . . ?
C26 C27 C32 123.0(3) . . ?
C28 C27 C26 118.1(3) . . ?
C28 C27 C32 118.9(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 Cl1 119.4(3) . . ?
C28 C29 C30 120.4(3) . . ?
C30 C29 Cl1 120.2(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.5(4) . . ?
C32 C31 H31 119.3 . . ?
O1 C32 C27 124.1(3) . . ?
O1 C32 C31 117.9(3) . . ?
C31 C32 C27 118.0(3) . . ?
O3 N5 O3 121.5(5) . 2_656 ?
O9 N5 O3 126.6(6) 2_656 2_656 ?
O9 N5 O3 105.9(5) . 2_656 ?
O9 N5 O3 105.9(5) 2_656 . ?
O9 N5 O3 126.6(6) . . ?
O9 N5 O9 54.2(11) . 2_656 ?
N6 O4 O5 43.4(4) . . ?
N6 O4 O5 50.0(4) . 7_556 ?
O5 O4 O5 93.5(5) 7_556 . ?
O4 N6 O4 180.0(5) 7_556 . ?
O4 N6 O5 96.2(7) . . ?
O4 N6 O5 83.8(7) 7_556 . ?
O4 N6 O5 83.8(7) . 7_556 ?
O4 N6 O5 96.2(7) 7_556 7_556 ?
O5 N6 O5 180.0(6) 7_556 . ?
O9 O9 N5 62.9(5) 2_656 . ?
O4 O5 O4 86.5(5) 7_556 . ?
N6 O5 O4 40.3(4) . . ?
N6 O5 O4 46.2(4) . 7_556 ?

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 C32 C27 2.6(4) . . . . ?
Fe1 O1 C32 C31 -176.3(2) . . . . ?
Fe1 O2 C16 C11 -8.3(5) . . . . ?
Fe1 O2 C16 C15 172.3(2) . . . . ?
Fe1 N1 C1 C2 -178.2(2) . . . . ?
Fe1 N1 C9 C4 176.5(3) . . . . ?
Fe1 N1 C9 C8 -2.5(4) . . . . ?
Fe1 N2 C8 C7 -175.6(3) . . . . ?
Fe1 N2 C8 C9 4.8(4) . . . . ?
Fe1 N2 C10 C11 7.7(5) . . . . ?
Fe1 N3 C17 C18 175.5(3) . . . . ?
Fe1 N3 C25 C20 -176.1(2) . . . . ?
Fe1 N3 C25 C24 3.6(4) . . . . ?
Fe1 N4 C24 C23 177.2(3) . . . . ?
Fe1 N4 C24 C25 -2.1(3) . . . . ?
Fe1 N4 C26 C27 4.6(5) . . . . ?
Cl1 C29 C30 C31 179.2(3) . . . . ?
Cl2 C13 C14 C15 178.2(3) . . . . ?
O1 Fe1 O2 C16 -70.4(3) . . . . ?
O2 Fe1 O1 C32 -90.0(3) . . . . ?
N1 Fe1 O1 C32 93.6(3) . . . . ?
N1 C1 C2 C3 0.8(5) . . . . ?
N2 Fe1 O1 C32 176.3(3) . . . . ?
N2 Fe1 O2 C16 15.8(3) . . . . ?
N2 C8 C9 N1 -1.5(4) . . . . ?
N2 C8 C9 C4 179.5(3) . . . . ?
N2 C10 C11 C12 -177.7(3) . . . . ?
N2 C10 C11 C16 5.5(5) . . . . ?
N3 Fe1 O2 C16 111.9(3) . . . . ?
N3 C17 C18 C19 -0.8(6) . . . . ?
N4 Fe1 O1 C32 -1.8(3) . . . . ?
N4 Fe1 O2 C16 -165.3(3) . . . . ?
N4 C24 C25 N3 -1.0(4) . . . . ?
N4 C24 C25 C20 178.6(3) . . . . ?
N4 C26 C27 C28 175.9(3) . . . . ?
N4 C26 C27 C32 -4.1(5) . . . . ?
C1 N1 C9 C4 -2.4(5) . . . . ?
C1 N1 C9 C8 178.7(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 179.4(4) . . . . ?
C2 C3 C4 C9 -1.5(5) . . . . ?
C3 C4 C5 C6 178.0(4) . . . . ?
C3 C4 C9 N1 2.9(5) . . . . ?
C3 C4 C9 C8 -178.2(3) . . . . ?
C4 C5 C6 C7 0.5(7) . . . . ?
C5 C4 C9 N1 -178.0(3) . . . . ?
C5 C4 C9 C8 0.9(5) . . . . ?
C5 C6 C7 C8 0.4(7) . . . . ?
C6 C7 C8 N2 179.9(4) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C7 C8 C9 N1 178.8(3) . . . . ?
C7 C8 C9 C4 -0.1(5) . . . . ?
C8 N2 C10 C11 -178.4(3) . . . . ?
C9 N1 C1 C2 0.5(5) . . . . ?
C9 C4 C5 C6 -1.1(6) . . . . ?
C10 N2 C8 C7 10.0(5) . . . . ?
C10 N2 C8 C9 -169.7(3) . . . . ?
C10 C11 C12 C13 -177.8(3) . . . . ?
C10 C11 C16 O2 -5.5(5) . . . . ?
C10 C11 C16 C15 173.9(3) . . . . ?
C11 C12 C13 Cl2 -177.6(2) . . . . ?
C11 C12 C13 C14 4.1(5) . . . . ?
C12 C11 C16 O2 177.8(3) . . . . ?
C12 C11 C16 C15 -2.8(5) . . . . ?
C12 C13 C14 C15 -3.4(5) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C15 C16 O2 -177.0(3) . . . . ?
C14 C15 C16 C11 3.6(5) . . . . ?
C16 C11 C12 C13 -0.9(5) . . . . ?
C17 N3 C25 C20 -0.3(5) . . . . ?
C17 N3 C25 C24 179.4(3) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C18 C19 C20 C21 -179.8(4) . . . . ?
C18 C19 C20 C25 -0.8(5) . . . . ?
C19 C20 C21 C22 179.8(4) . . . . ?
C19 C20 C25 N3 0.5(5) . . . . ?
C19 C20 C25 C24 -179.2(3) . . . . ?
C20 C21 C22 C23 -0.8(6) . . . . ?
C21 C20 C25 N3 179.6(3) . . . . ?
C21 C20 C25 C24 -0.1(5) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 N4 -178.5(3) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C23 C24 C25 N3 179.6(3) . . . . ?
C23 C24 C25 C20 -0.7(5) . . . . ?
C24 N4 C26 C27 -177.5(3) . . . . ?
C25 N3 C17 C18 0.5(5) . . . . ?
C25 C20 C21 C22 0.8(5) . . . . ?
C26 N4 C24 C23 -0.9(5) . . . . ?
C26 N4 C24 C25 179.8(3) . . . . ?
C26 C27 C28 C29 -178.4(3) . . . . ?
C26 C27 C32 O1 0.1(5) . . . . ?
C26 C27 C32 C31 179.1(3) . . . . ?
C27 C28 C29 Cl1 179.7(3) . . . . ?
C27 C28 C29 C30 -1.2(6) . . . . ?
C28 C27 C32 O1 -179.8(3) . . . . ?
C28 C27 C32 C31 -0.9(5) . . . . ?
C28 C29 C30 C31 0.1(6) . . . . ?
C29 C30 C31 C32 0.5(6) . . . . ?
C30 C31 C32 O1 178.9(3) . . . . ?
C30 C31 C32 C27 -0.2(5) . . . . ?
C32 C27 C28 C29 1.5(5) . . . . ?
O3 N5 O9 O9 124.1(9) 2_656 . . 2_656 ?
O3 N5 O9 O9 -83.3(13) . . . 2_656 ?
O4 N6 O5 O4 180.000(4) 7_556 . . . ?
O4 N6 O5 O4 180.000(4) . . . 7_556 ?
N6 O4 O5 O4 0.000(3) . . . 7_556 ?
O5 O4 N6 O5 180.002(4) . . . 7_556 ?
O5 O4 N6 O5 179.998(3) 7_556 . . . ?
O5 O4 O5 O4 -0.002(1) 7_556 . . 7_556 ?
O5 O4 O5 N6 -0.002(3) 7_556 . . . ?

_smtbx_masks_special_details     ?
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 -0.130 0.136 0.685 126.1 36.4 '1 CH3CH2CH2OH'
2 -0.130 0.364 0.185 126.1 36.3 '1 CH3CH2CH2OH'
3 0.130 0.636 0.815 126.1 35.0 '1 CH3CH2CH2OH'
4 0.130 0.864 0.315 126.1 34.9 '1 CH3CH2CH2OH'
5 0.370 -0.136 0.685 126.1 36.3 '1 CH3CH2CH2OH'
6 0.370 0.636 0.185 126.1 36.4 '1 CH3CH2CH2OH'
7 0.630 0.136 0.315 126.1 35.0 '1 CH3CH2CH2OH'
8 0.630 0.364 0.815 126.1 34.9 '1 CH3CH2CH2OH'

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.649
_oxdiff_exptl_absorpt_empirical_full_min 0.587
####################################################################### 
# 
# 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_nut5_360k
_database_code_depnum_ccdc_archive 'CCDC 2175695'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2019-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2, N O3'
_chemical_formula_sum            'C32 H20 Cl2 Fe N5 O5'
_chemical_formula_weight         681.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H20FeCl2N5O5
_chemical_oxdiff_usercomment     Crystal3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6679(2)
_cell_length_b                   15.2712(2)
_cell_length_c                   14.5271(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.7236(19)
_cell_angle_gamma                90
_cell_volume                     2854.28(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9262
_cell_measurement_temperature    360.00(10)
_cell_measurement_theta_max      68.8100
_cell_measurement_theta_min      2.8850
_shelx_estimated_absorpt_T_max   0.700
_shelx_estimated_absorpt_T_min   0.516
_exptl_absorpt_coefficient_mu    6.412
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -2 -5 0.0301
5 2 5 0.0301
-1 -4 5 0.0516
2 5 -5 0.0267
-4 -5 0 0.0593
-5 -4 1 0.0621
0 -5 -1 0.0541
-5 5 4 0.0594
0 5 2 0.0301
5 -5 -4 0.0408
-4 5 -2 0.0333
5 -2 2 0.0373

_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0290 -1.9857 -4.9876 0.1477 0.6893 0.6698
5.0290 1.9857 4.9876 -0.1477 -0.6893 -0.6698
-0.9958 -3.9993 5.0040 -0.1019 -0.6072 0.2656
2.0000 4.9968 -5.0067 0.0942 0.5935 -0.4215
-4.0192 -4.9904 0.0118 -0.0369 0.0299 0.6945
-5.0149 -3.9872 1.0126 0.1242 -0.0159 0.6880
-0.0161 -5.0019 -0.9955 -0.3559 -0.0152 0.3750
-4.9821 5.0160 4.0042 0.7872 -0.1197 -0.0118
0.0193 5.0017 1.9953 0.3745 -0.0941 -0.3956
4.9821 -5.0160 -4.0042 -0.7872 0.1197 0.0118
-3.9998 5.0138 -1.9962 0.6006 0.4972 0.0268
5.0091 -2.0155 1.9917 -0.4733 -0.4611 -0.3244

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22988
_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         69.377
_diffrn_reflns_theta_min         3.841
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      360.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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   -104.00 -22.00   0.50    6.00    --  -40.91 -61.00 -48.00  164
  2  ω     22.00 104.00   0.50    6.00    --   40.91  61.00  90.00  164
  3  ω    -22.00  60.00   0.50    6.00    --   40.91 -61.00 -48.00  164
  4  ω     35.00 117.00   0.50   24.00    --   98.15 -61.00 -48.00  164
  5  ω     79.00 157.00   0.50   24.00    --   98.15  61.00  90.00  156
  6  ω   -109.00 -32.00   0.50    6.00    --  -40.91 -25.00  30.00  154
  7  ω   -105.00 -29.00   0.50    6.00    --  -40.91 -37.00 120.00  152
  8  ω    -60.00  23.00   0.50    6.00    --  -40.91  61.00  90.00  166
  9  ω    -53.00  23.00   0.50    6.00    --  -40.91  37.00  90.00  152
 10  ω    -27.00  50.00   0.50    6.00    --   40.91 -25.00 120.00  154
 11  ω     29.00 105.00   0.50    6.00    --   40.91  37.00 -90.00  152
 12  ω    -27.00  50.00   0.50    6.00    --   40.91 -25.00 150.00  154
 13  ω     15.00 106.00   0.50    6.00    --   40.91  77.00   0.00  182
 14  ω     29.00 105.00   0.50    6.00    --   40.91  37.00-150.00  152
 15  ω     30.00 107.00   0.50   24.00    --   98.15 -25.00-120.00  154
 16  ω     84.00 157.00   0.50   24.00    --   98.15  17.00-120.00  146
 17  ω     77.00 157.00   0.50   24.00    --   98.15  68.00 120.00  160
 18  ω     81.00 157.00   0.50   24.00    --   98.15  96.00 -60.00  152
 19  ω     81.00 157.00   0.50   24.00    --   98.15  96.00 -30.00  152
 20  ω     85.00 157.00   0.50   24.00    --   98.15  42.00  60.00  144
 21  ω     35.00 111.00   0.50   24.00    --   98.15 -42.00 150.00  152
 22  ω     35.00 114.00   0.50   24.00    --   98.15 -50.00   0.00  158
 23  ω     34.00 124.00   0.50   24.00    --   98.15 -77.00-180.00  180
 24  ω     81.00 157.00   0.50   24.00    --   98.15  96.00 150.00  152
 25  ω     90.00 157.00   0.50   24.00    --   98.15  25.00-180.00  134
 26  ω     27.00 112.00   0.50   24.00    --   98.15 -17.00 -60.00  170
 27  ω     34.00 113.00   0.50   24.00    --   98.15-117.00-180.00  158
 28  ω     15.00  92.00   0.50    6.00    --   40.91  77.00 -90.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0747580000
_diffrn_orient_matrix_UB_12      0.0676489000
_diffrn_orient_matrix_UB_13      0.0188294000
_diffrn_orient_matrix_UB_21      -0.0386445000
_diffrn_orient_matrix_UB_22      0.0248820000
_diffrn_orient_matrix_UB_23      -0.1091475000
_diffrn_orient_matrix_UB_31      -0.0851175000
_diffrn_orient_matrix_UB_32      -0.0706569000
_diffrn_orient_matrix_UB_33      -0.0203329000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4329
_reflns_number_total             5307
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5307
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.071
_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)+(0.0898P)²+0.8011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 O3, O4, O5, N5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C28(H28), C30(H30), C31(H31)
;
_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 0.35695(3) 0.34710(3) 0.56524(3) 0.05070(16) Uani 1 1 d . . . . .
Cl1 Cl -0.05754(9) 0.60812(8) 0.64111(8) 0.0955(3) Uani 1 1 d . . . . .
Cl2 Cl 0.39933(11) 0.38629(12) 0.07963(8) 0.1210(5) Uani 1 1 d . . . . .
O1 O 0.30760(19) 0.46276(14) 0.57214(18) 0.0675(6) Uani 1 1 d . . . . .
O2 O 0.29139(18) 0.32663(17) 0.42994(17) 0.0695(6) Uani 1 1 d . . . . .
N1 N 0.3963(2) 0.21271(16) 0.58403(17) 0.0553(6) Uani 1 1 d . . . . .
N2 N 0.23932(19) 0.29773(15) 0.61169(16) 0.0520(5) Uani 1 1 d . . . . .
N3 N 0.4638(2) 0.36116(16) 0.70898(18) 0.0553(6) Uani 1 1 d . . . . .
N4 N 0.49243(18) 0.38116(16) 0.53870(17) 0.0513(5) Uani 1 1 d . . . . .
C1 C 0.4757(3) 0.1748(2) 0.5682(3) 0.0676(8) Uani 1 1 d . . . . .
H1 H 0.520951 0.208990 0.547927 0.081 Uiso 1 1 calc R . . . .
C2 C 0.4942(3) 0.0847(2) 0.5807(3) 0.0780(10) Uani 1 1 d . . . . .
H2 H 0.551923 0.060016 0.570475 0.094 Uiso 1 1 calc R . . . .
C3 C 0.4278(3) 0.0336(2) 0.6079(3) 0.0755(10) Uani 1 1 d . . . . .
H3 H 0.439933 -0.026218 0.616596 0.091 Uiso 1 1 calc R . . . .
C4 C 0.3408(3) 0.0708(2) 0.6230(2) 0.0618(8) Uani 1 1 d . . . . .
C5 C 0.2646(3) 0.0230(2) 0.6483(3) 0.0721(9) Uani 1 1 d . . . . .
H5 H 0.269822 -0.037586 0.654381 0.086 Uiso 1 1 calc R . . . .
C6 C 0.1846(3) 0.0651(2) 0.6636(3) 0.0745(9) Uani 1 1 d . . . . .
H6 H 0.135598 0.032720 0.680538 0.089 Uiso 1 1 calc R . . . .
C7 C 0.1734(3) 0.1570(2) 0.6547(3) 0.0667(8) Uani 1 1 d . . . . .
H7 H 0.118585 0.184497 0.667444 0.080 Uiso 1 1 calc R . . . .
C8 C 0.2432(2) 0.20563(18) 0.6273(2) 0.0524(6) Uani 1 1 d . . . . .
C9 C 0.3280(2) 0.16301(18) 0.6120(2) 0.0526(7) Uani 1 1 d . . . . .
C10 C 0.1651(2) 0.3442(2) 0.6233(2) 0.0565(7) Uani 1 1 d . . . . .
H10 H 0.114356 0.314237 0.640308 0.068 Uiso 1 1 calc R . . . .
C11 C 0.1536(2) 0.4371(2) 0.6126(2) 0.0581(7) Uani 1 1 d . . . . .
C12 C 0.0667(3) 0.4739(2) 0.6291(2) 0.0656(8) Uani 1 1 d . . . . .
H12 H 0.019849 0.437818 0.644804 0.079 Uiso 1 1 calc R . . . .
C13 C 0.0506(3) 0.5624(3) 0.6221(2) 0.0714(9) Uani 1 1 d . . . . .
C14 C 0.1208(3) 0.6170(3) 0.5997(3) 0.0781(10) Uani 1 1 d . . . . .
H14 H 0.109887 0.677196 0.595665 0.094 Uiso 1 1 calc R . . . .
C15 C 0.2054(3) 0.5827(2) 0.5836(3) 0.0727(9) Uani 1 1 d . . . . .
H15 H 0.251774 0.620194 0.569007 0.087 Uiso 1 1 calc R . . . .
C16 C 0.2245(3) 0.4924(2) 0.5884(2) 0.0597(7) Uani 1 1 d . . . . .
C17 C 0.4433(3) 0.3509(2) 0.7909(2) 0.0713(9) Uani 1 1 d . . . . .
H17 H 0.375906 0.336753 0.787219 0.086 Uiso 1 1 calc R . . . .
C18 C 0.5192(4) 0.3605(3) 0.8826(3) 0.0858(12) Uani 1 1 d . . . . .
H18 H 0.502843 0.351759 0.939097 0.103 Uiso 1 1 calc R . . . .
C19 C 0.6168(4) 0.3827(3) 0.8888(3) 0.0874(12) Uani 1 1 d . . . . .
H19 H 0.667338 0.390554 0.949811 0.105 Uiso 1 1 calc R . . . .
C20 C 0.6427(3) 0.3941(2) 0.8036(3) 0.0715(9) Uani 1 1 d . . . . .
C21 C 0.7423(3) 0.4159(3) 0.8025(3) 0.0920(12) Uani 1 1 d . . . . .
H21 H 0.796815 0.422967 0.861225 0.110 Uiso 1 1 calc R . . . .
C22 C 0.7597(3) 0.4267(3) 0.7166(3) 0.0956(13) Uani 1 1 d . . . . .
H22 H 0.825932 0.441519 0.717224 0.115 Uiso 1 1 calc R . . . .
C23 C 0.6794(3) 0.4160(3) 0.6268(3) 0.0764(10) Uani 1 1 d . . . . .
H23 H 0.693001 0.423644 0.568748 0.092 Uiso 1 1 calc R . . . .
C24 C 0.5811(2) 0.39443(19) 0.6236(2) 0.0558(7) Uani 1 1 d . . . . .
C25 C 0.5618(3) 0.3829(2) 0.7132(2) 0.0569(7) Uani 1 1 d . . . . .
C26 C 0.4990(2) 0.3912(2) 0.4524(2) 0.0557(7) Uani 1 1 d . . . . .
H26 H 0.561585 0.412610 0.449367 0.067 Uiso 1 1 calc R . . . .
C27 C 0.4193(2) 0.3726(2) 0.3613(2) 0.0560(7) Uani 1 1 d . . . . .
C28 C 0.4430(3) 0.3866(3) 0.2753(2) 0.0703(9) Uani 1 1 d . . . . .
H28 H 0.507160 0.409812 0.279028 0.084 Uiso 1 1 calc R . . . .
C29 C 0.3721(3) 0.3662(3) 0.1870(3) 0.0760(10) Uani 1 1 d . . . . .
C30 C 0.2754(3) 0.3307(3) 0.1784(3) 0.0741(9) Uani 1 1 d . . . . .
H30 H 0.228332 0.316150 0.117315 0.089 Uiso 1 1 calc R . . . .
C31 C 0.2510(3) 0.3176(3) 0.2609(3) 0.0706(9) Uani 1 1 d . . . . .
H31 H 0.186628 0.293818 0.255534 0.085 Uiso 1 1 calc R . . . .
C32 C 0.3207(3) 0.3393(2) 0.3539(2) 0.0564(7) Uani 1 1 d . . . . .
O3 O 0.5540(6) 0.1760(4) 0.3163(6) 0.230(4) Uani 1 1 d . U . . .
O4 O 0.7099(5) 0.2073(3) 0.3432(4) 0.1646(19) Uani 1 1 d . U . . .
O5 O 0.6393(4) 0.2390(4) 0.4481(3) 0.1530(19) Uani 1 1 d . U . . .
N5 N 0.6323(5) 0.2066(3) 0.3701(4) 0.1097(13) Uani 1 1 d . 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 1.905(2) . ?
Fe1 O2 1.891(2) . ?
Fe1 N1 2.116(2) . ?
Fe1 N2 2.084(2) . ?
Fe1 N3 2.116(3) . ?
Fe1 N4 2.081(2) . ?
Cl1 C13 1.739(4) . ?
Cl2 C29 1.749(4) . ?
O1 C16 1.316(4) . ?
O2 C32 1.311(4) . ?
N1 C1 1.318(4) . ?
N1 C9 1.366(4) . ?
N2 C8 1.423(4) . ?
N2 C10 1.295(4) . ?
N3 C17 1.320(4) . ?
N3 C25 1.362(4) . ?
N4 C24 1.422(4) . ?
N4 C26 1.297(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.400(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.352(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(5) . ?
C4 C5 1.418(5) . ?
C4 C9 1.421(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.350(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.413(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.370(4) . ?
C8 C9 1.411(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.431(4) . ?
C11 C12 1.405(4) . ?
C11 C16 1.416(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(5) . ?
C13 C14 1.390(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.359(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.349(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.409(6) . ?
C20 C21 1.407(6) . ?
C20 C25 1.412(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.357(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.403(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(5) . ?
C24 C25 1.423(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.430(4) . ?
C27 C28 1.409(4) . ?
C27 C32 1.410(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.357(5) . ?
C29 C30 1.395(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.363(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.405(5) . ?
O3 N5 1.187(7) . ?
O4 N5 1.248(7) . ?
O5 N5 1.210(6) . ?

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 166.27(10) . . ?
O1 Fe1 N2 89.59(9) . . ?
O1 Fe1 N3 89.58(10) . . ?
O1 Fe1 N4 97.53(10) . . ?
O2 Fe1 O1 98.97(11) . . ?
O2 Fe1 N1 89.10(10) . . ?
O2 Fe1 N2 97.47(10) . . ?
O2 Fe1 N3 165.79(10) . . ?
O2 Fe1 N4 89.30(10) . . ?
N1 Fe1 N3 84.87(9) . . ?
N2 Fe1 N1 78.30(10) . . ?
N2 Fe1 N3 93.89(10) . . ?
N4 Fe1 N1 93.63(10) . . ?
N4 Fe1 N2 169.32(9) . . ?
N4 Fe1 N3 78.28(10) . . ?
C16 O1 Fe1 132.1(2) . . ?
C32 O2 Fe1 132.8(2) . . ?
C1 N1 Fe1 126.3(2) . . ?
C1 N1 C9 119.6(3) . . ?
C9 N1 Fe1 114.09(19) . . ?
C8 N2 Fe1 114.70(19) . . ?
C10 N2 Fe1 124.7(2) . . ?
C10 N2 C8 120.6(3) . . ?
C17 N3 Fe1 126.3(3) . . ?
C17 N3 C25 119.5(3) . . ?
C25 N3 Fe1 114.20(19) . . ?
C24 N4 Fe1 115.19(18) . . ?
C26 N4 Fe1 124.4(2) . . ?
C26 N4 C24 120.4(3) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(3) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 124.6(3) . . ?
C3 C4 C9 117.6(3) . . ?
C5 C4 C9 117.8(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 N2 126.1(3) . . ?
C7 C8 C9 119.1(3) . . ?
C9 C8 N2 114.8(3) . . ?
N1 C9 C4 120.9(3) . . ?
N1 C9 C8 118.0(3) . . ?
C8 C9 C4 121.0(3) . . ?
N2 C10 H10 116.9 . . ?
N2 C10 C11 126.2(3) . . ?
C11 C10 H10 116.9 . . ?
C12 C11 C10 116.5(3) . . ?
C12 C11 C16 119.5(3) . . ?
C16 C11 C10 124.0(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 Cl1 120.6(3) . . ?
C12 C13 C14 120.2(3) . . ?
C14 C13 Cl1 119.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.7(4) . . ?
C16 C15 H15 119.2 . . ?
O1 C16 C11 123.0(3) . . ?
O1 C16 C15 119.1(3) . . ?
C15 C16 C11 117.9(3) . . ?
N3 C17 H17 118.9 . . ?
N3 C17 C18 122.3(4) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C25 116.8(4) . . ?
C21 C20 C19 124.8(3) . . ?
C21 C20 C25 118.4(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
N4 C24 C25 114.2(3) . . ?
C23 C24 N4 127.0(3) . . ?
C23 C24 C25 118.8(3) . . ?
N3 C25 C20 121.4(3) . . ?
N3 C25 C24 118.1(3) . . ?
C20 C25 C24 120.5(3) . . ?
N4 C26 H26 116.9 . . ?
N4 C26 C27 126.3(3) . . ?
C27 C26 H26 116.9 . . ?
C28 C27 C26 117.3(3) . . ?
C28 C27 C32 119.1(3) . . ?
C32 C27 C26 123.5(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 Cl2 120.3(3) . . ?
C28 C29 C30 121.8(3) . . ?
C30 C29 Cl2 117.9(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.5(3) . . ?
C32 C31 H31 119.2 . . ?
O2 C32 C27 123.0(3) . . ?
O2 C32 C31 118.3(3) . . ?
C31 C32 C27 118.7(3) . . ?
O3 N5 O4 117.9(7) . . ?
O3 N5 O5 123.2(8) . . ?
O5 N5 O4 118.8(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.277
_oxdiff_exptl_absorpt_empirical_full_min 0.566
####################################################################### 
# 
# 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_nut5_320k_noh2o
_database_code_depnum_ccdc_archive 'CCDC 2175693'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2019-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2, N O3'
_chemical_formula_sum            'C32 H20 Cl2 Fe N5 O5'
_chemical_formula_weight         681.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H20FeCl2N5O5
_chemical_oxdiff_usercomment     Crystal3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.3494(3)
_cell_length_b                   15.3915(3)
_cell_length_c                   14.4332(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.239(2)
_cell_angle_gamma                90
_cell_volume                     2816.56(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9069
_cell_measurement_temperature    320.0(2)
_cell_measurement_theta_max      68.9240
_cell_measurement_theta_min      3.9260
_shelx_estimated_absorpt_T_max   0.697
_shelx_estimated_absorpt_T_min   0.448
_exptl_absorpt_coefficient_mu    6.498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -5 0 0.0537
5 -2 1 0.0389
0 -5 1 0.0483
-1 5 1 0.0319
5 4 -1 0.0530
3 -5 -2 0.0356
-5 3 2 0.0571
1 5 -1 0.0391
-5 4 -3 0.0328
2 2 5 0.0408
-3 -3 -5 0.0249
0 1 -5 0.0315
4 1 5 0.0370
-1 -5 4 0.0601
1 5 4 0.0263
-5 -2 4 0.0720

_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.0331 -4.9295 0.0694 -0.0507 0.0181 0.6916
4.9489 -2.0734 0.9779 -0.4735 -0.3591 -0.3239
-0.0528 -4.9902 1.0370 -0.3160 -0.2464 0.3199
-0.9238 5.0103 0.9587 0.4357 0.0702 -0.2715
5.0057 3.9131 -1.0621 -0.1132 0.0226 -0.6919
2.9016 -5.0439 -1.9667 -0.6039 -0.0408 0.1153
-4.9121 3.0784 1.9971 0.6125 0.0638 0.1965
1.0459 4.9745 -1.0438 0.2437 0.2072 -0.4078
-4.9409 4.0659 -2.9840 0.5619 0.6300 0.2277
2.0515 1.9765 4.9422 0.1099 -0.5614 -0.4109
-3.0567 -2.9592 -4.9270 -0.1056 0.5729 0.5669
-0.0288 0.9875 -4.9811 -0.0506 0.5662 0.0312
4.0253 0.9465 4.9373 -0.1026 -0.6676 -0.5190
-1.0213 -4.9679 4.0274 -0.1726 -0.5303 0.3484
1.0869 4.9854 3.9289 0.3623 -0.3313 -0.5069
-4.9567 -1.9096 4.0287 0.3202 -0.2903 0.4966

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21258
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.011
_diffrn_reflns_theta_min         3.939
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      320.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  23.00   0.50    5.00    --  -40.91  63.00  89.00  168
  2  ω   -104.00 -21.00   0.50    5.00    --  -40.91 -63.00 -47.00  166
  3  ω    -23.00  61.00   0.50    5.00    --   40.91 -63.00 -47.00  168
  4  ω     21.00 105.00   0.50    5.00    --   40.91  63.00  89.00  168
  5  ω     35.00 118.00   0.50   20.00    --   98.15 -63.00 -47.00  166
  6  ω     78.00 157.00   0.50   20.00    --   98.15  63.00  89.00  158
  7  ω   -104.00 -25.00   0.50    5.00    --  -40.91 -50.00-150.00  158
  8  ω    -50.00  27.00   0.50    5.00    --  -40.91  25.00 -60.00  154
  9  ω    -66.00  24.00   0.50    5.00    --  -40.91  77.00 -30.00  180
 10  ω   -109.00 -32.00   0.50    5.00    --  -40.91 -25.00 120.00  154
 11  ω    -27.00  50.00   0.50    5.00    --   40.91 -25.00 -30.00  154
 12  ω    -27.00  50.00   0.50    5.00    --   40.91 -25.00 120.00  154
 13  ω     25.00 104.00   0.50    5.00    --   40.91  50.00-180.00  158
 14  ω     35.00 117.00   0.50   20.00    --   98.15 -59.00-180.00  164
 15  ω     28.00 109.00   0.50   20.00    --   98.15 -96.00 -30.00  162
 16  ω     82.00 157.00   0.50   20.00    --   98.15  50.00 150.00  150
 17  ω     27.00 112.00   0.50   20.00    --   98.15 -17.00  90.00  170
 18  ω     35.00 111.00   0.50   20.00    --   98.15 -42.00 -30.00  152
 19  ω     81.00 157.00   0.50   20.00    --   98.15  96.00 -30.00  152
 20  ω     81.00 157.00   0.50   20.00    --   98.15  96.00-150.00  152
 21  ω     33.00 107.00   0.50   20.00    --   98.15 -33.00 150.00  148
 22  ω     35.00 111.00   0.50   20.00    --   98.15 -42.00-120.00  152
 23  ω     77.00 157.00   0.50   20.00    --   98.15  68.00  60.00  160
 24  ω     84.00 157.00   0.50   20.00    --   98.15  17.00  60.00  146
 25  ω     90.00 157.00   0.50   20.00    --   98.15  25.00 -30.00  134
 26  ω     89.00 157.00   0.50   20.00    --   98.15  33.00-180.00  136
 27  ω     78.00 152.00   0.50   20.00    --   98.15 117.00   0.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0715049000
_diffrn_orient_matrix_UB_12      0.0691260000
_diffrn_orient_matrix_UB_13      0.0242725000
_diffrn_orient_matrix_UB_21      -0.0397710000
_diffrn_orient_matrix_UB_22      0.0273392000
_diffrn_orient_matrix_UB_23      -0.1080242000
_diffrn_orient_matrix_UB_31      -0.0898014000
_diffrn_orient_matrix_UB_32      -0.0671017000
_diffrn_orient_matrix_UB_33      -0.0190381000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4583
_reflns_number_total             5240
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5240
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.050
_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)+(0.0554P)²+1.3270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1152
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 O3, O4, O5, N5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C28(H28), C30(H30), C31(H31)
;
_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 0.36429(3) 0.66102(2) 0.57709(3) 0.03841(13) Uani 1 1 d . . . . .
Cl1 Cl -0.05816(8) 0.39481(6) 0.63868(7) 0.0796(3) Uani 1 1 d . . . . .
Cl2 Cl 0.39811(8) 0.60443(8) 0.09018(6) 0.0859(3) Uani 1 1 d . . . . .
O1 O 0.31931(16) 0.54473(11) 0.57737(14) 0.0513(5) Uani 1 1 d . . . . .
O2 O 0.29328(15) 0.68364(13) 0.44549(13) 0.0508(4) Uani 1 1 d . . . . .
N1 N 0.40564(17) 0.78800(13) 0.59139(14) 0.0415(5) Uani 1 1 d . . . . .
N2 N 0.24378(16) 0.70633(13) 0.61660(14) 0.0398(5) Uani 1 1 d . . . . .
N3 N 0.45964(18) 0.64636(13) 0.71624(15) 0.0422(5) Uani 1 1 d . . . . .
N4 N 0.49402(17) 0.62151(13) 0.54932(15) 0.0397(4) Uani 1 1 d . . . . .
C1 C 0.4876(2) 0.82389(19) 0.5743(2) 0.0529(7) Uani 1 1 d . . . . .
H1 H 0.534474 0.788749 0.555481 0.063 Uiso 1 1 calc R . . . .
C2 C 0.5063(3) 0.9138(2) 0.5838(2) 0.0619(8) Uani 1 1 d . . . . .
H2 H 0.565728 0.937292 0.572682 0.074 Uiso 1 1 calc R . . . .
C3 C 0.4375(3) 0.96634(19) 0.6094(2) 0.0603(8) Uani 1 1 d . . . . .
H3 H 0.450016 1.025803 0.616092 0.072 Uiso 1 1 calc R . . . .
C4 C 0.3473(2) 0.93084(17) 0.62565(19) 0.0503(7) Uani 1 1 d . . . . .
C5 C 0.2694(3) 0.97925(18) 0.6495(2) 0.0570(7) Uani 1 1 d . . . . .
H5 H 0.274989 1.039424 0.654272 0.068 Uiso 1 1 calc R . . . .
C6 C 0.1859(3) 0.93827(19) 0.6656(2) 0.0585(7) Uani 1 1 d . . . . .
H6 H 0.135029 0.971028 0.681502 0.070 Uiso 1 1 calc R . . . .
C7 C 0.1751(2) 0.84724(17) 0.6586(2) 0.0506(6) Uani 1 1 d . . . . .
H7 H 0.118610 0.820439 0.671847 0.061 Uiso 1 1 calc R . . . .
C8 C 0.2473(2) 0.79808(16) 0.63247(17) 0.0415(5) Uani 1 1 d . . . . .
C9 C 0.3350(2) 0.83942(16) 0.61678(17) 0.0412(5) Uani 1 1 d . . . . .
C10 C 0.1667(2) 0.66038(17) 0.62640(19) 0.0460(6) Uani 1 1 d . . . . .
H10 H 0.113456 0.689472 0.642611 0.055 Uiso 1 1 calc R . . . .
C11 C 0.1571(2) 0.56822(17) 0.61423(18) 0.0459(6) Uani 1 1 d . . . . .
C12 C 0.0672(2) 0.5298(2) 0.6289(2) 0.0544(7) Uani 1 1 d . . . . .
H12 H 0.017678 0.564401 0.644433 0.065 Uiso 1 1 calc R . . . .
C13 C 0.0527(3) 0.4420(2) 0.6204(2) 0.0580(8) Uani 1 1 d . . . . .
C14 C 0.1264(3) 0.38941(19) 0.5983(2) 0.0621(8) Uani 1 1 d . . . . .
H14 H 0.116047 0.329623 0.593045 0.075 Uiso 1 1 calc R . . . .
C15 C 0.2144(3) 0.42532(18) 0.5843(2) 0.0574(7) Uani 1 1 d . . . . .
H15 H 0.263287 0.389108 0.569915 0.069 Uiso 1 1 calc R . . . .
C16 C 0.2329(2) 0.51552(17) 0.59111(19) 0.0477(6) Uani 1 1 d . . . . .
C17 C 0.4359(3) 0.65993(18) 0.7975(2) 0.0518(7) Uani 1 1 d . . . . .
H17 H 0.368037 0.677727 0.793204 0.062 Uiso 1 1 calc R . . . .
C18 C 0.5100(3) 0.6483(2) 0.8897(2) 0.0646(9) Uani 1 1 d . . . . .
H18 H 0.490971 0.658102 0.945517 0.078 Uiso 1 1 calc R . . . .
C19 C 0.6091(3) 0.6227(2) 0.8975(2) 0.0666(9) Uani 1 1 d . . . . .
H19 H 0.658086 0.614792 0.958892 0.080 Uiso 1 1 calc R . . . .
C20 C 0.6387(2) 0.60800(19) 0.8130(2) 0.0549(7) Uani 1 1 d . . . . .
C21 C 0.7398(3) 0.5823(3) 0.8136(2) 0.0722(9) Uani 1 1 d . . . . .
H21 H 0.793076 0.574116 0.872456 0.087 Uiso 1 1 calc R . . . .
C22 C 0.7596(3) 0.5695(3) 0.7273(3) 0.0743(10) Uani 1 1 d . . . . .
H22 H 0.826798 0.552465 0.728308 0.089 Uiso 1 1 calc R . . . .
C23 C 0.6814(2) 0.5814(2) 0.6376(2) 0.0615(8) Uani 1 1 d . . . . .
H23 H 0.697147 0.572224 0.580001 0.074 Uiso 1 1 calc R . . . .
C24 C 0.5815(2) 0.60650(16) 0.63387(19) 0.0442(6) Uani 1 1 d . . . . .
C25 C 0.5598(2) 0.62010(16) 0.72270(19) 0.0439(6) Uani 1 1 d . . . . .
C26 C 0.5003(2) 0.60609(16) 0.46302(19) 0.0437(6) Uani 1 1 d . . . . .
H26 H 0.561608 0.579878 0.459031 0.052 Uiso 1 1 calc R . . . .
C27 C 0.4204(2) 0.62628(17) 0.37367(19) 0.0458(6) Uani 1 1 d . . . . .
C28 C 0.4433(2) 0.6079(2) 0.2863(2) 0.0548(7) Uani 1 1 d . . . . .
H28 H 0.506392 0.581043 0.288556 0.066 Uiso 1 1 calc R . . . .
C29 C 0.3723(3) 0.6299(2) 0.1988(2) 0.0603(8) Uani 1 1 d . . . . .
C30 C 0.2783(3) 0.6716(2) 0.1929(2) 0.0622(8) Uani 1 1 d . . . . .
H30 H 0.232270 0.688077 0.132572 0.075 Uiso 1 1 calc R . . . .
C31 C 0.2538(2) 0.6884(2) 0.2764(2) 0.0555(7) Uani 1 1 d . . . . .
H31 H 0.190159 0.715397 0.271929 0.067 Uiso 1 1 calc R . . . .
C32 C 0.3231(2) 0.66580(16) 0.3690(2) 0.0467(6) Uani 1 1 d . . . . .
O3 O 0.6527(3) 0.7514(2) 0.4605(2) 0.1095(10) Uani 1 1 d . U . . .
O4 O 0.7161(3) 0.7902(2) 0.3488(3) 0.1206(12) Uani 1 1 d . U . . .
O5 O 0.5603(4) 0.8245(3) 0.3389(5) 0.192(2) Uani 1 1 d . U . . .
N5 N 0.6432(3) 0.78940(19) 0.3823(3) 0.0842(9) Uani 1 1 d . 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 1.8883(18) . ?
Fe1 O2 1.8710(18) . ?
Fe1 N1 2.024(2) . ?
Fe1 N2 1.993(2) . ?
Fe1 N3 2.026(2) . ?
Fe1 N4 1.991(2) . ?
Cl1 C13 1.741(3) . ?
Cl2 C29 1.751(3) . ?
O1 C16 1.309(3) . ?
O2 C32 1.314(3) . ?
N1 C1 1.316(3) . ?
N1 C9 1.366(3) . ?
N2 C8 1.429(3) . ?
N2 C10 1.292(3) . ?
N3 C17 1.324(3) . ?
N3 C25 1.371(3) . ?
N4 C24 1.420(3) . ?
N4 C26 1.296(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.405(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.359(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.408(4) . ?
C4 C5 1.406(4) . ?
C4 C9 1.418(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.364(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.409(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(4) . ?
C8 C9 1.412(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.430(4) . ?
C11 C12 1.412(4) . ?
C11 C16 1.417(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.364(4) . ?
C13 C14 1.386(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.408(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.398(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.350(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.415(4) . ?
C20 C21 1.403(5) . ?
C20 C25 1.408(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.398(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(4) . ?
C24 C25 1.416(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.427(4) . ?
C27 C28 1.416(4) . ?
C27 C32 1.418(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.363(4) . ?
C29 C30 1.388(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.368(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.411(4) . ?
O3 N5 1.243(5) . ?
O4 N5 1.214(4) . ?
O5 N5 1.214(5) . ?

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 172.72(8) . . ?
O1 Fe1 N2 92.60(8) . . ?
O1 Fe1 N3 89.65(9) . . ?
O1 Fe1 N4 90.46(8) . . ?
O2 Fe1 O1 96.78(9) . . ?
O2 Fe1 N1 87.66(9) . . ?
O2 Fe1 N2 91.57(8) . . ?
O2 Fe1 N3 171.34(8) . . ?
O2 Fe1 N4 92.79(8) . . ?
N1 Fe1 N3 86.55(8) . . ?
N2 Fe1 N1 81.48(8) . . ?
N2 Fe1 N3 93.92(9) . . ?
N4 Fe1 N1 95.09(9) . . ?
N4 Fe1 N2 174.34(9) . . ?
N4 Fe1 N3 81.33(9) . . ?
C16 O1 Fe1 128.43(17) . . ?
C32 O2 Fe1 128.58(18) . . ?
C1 N1 Fe1 127.06(19) . . ?
C1 N1 C9 119.4(2) . . ?
C9 N1 Fe1 113.43(16) . . ?
C8 N2 Fe1 113.74(16) . . ?
C10 N2 Fe1 125.54(17) . . ?
C10 N2 C8 120.7(2) . . ?
C17 N3 Fe1 127.6(2) . . ?
C17 N3 C25 119.0(2) . . ?
C25 N3 Fe1 113.38(16) . . ?
C24 N4 Fe1 114.22(16) . . ?
C26 N4 Fe1 124.85(18) . . ?
C26 N4 C24 120.8(2) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.9(3) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C9 116.8(3) . . ?
C5 C4 C3 124.9(3) . . ?
C5 C4 C9 118.4(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 N2 126.9(2) . . ?
C7 C8 C9 119.1(2) . . ?
C9 C8 N2 114.0(2) . . ?
N1 C9 C4 122.0(2) . . ?
N1 C9 C8 117.3(2) . . ?
C8 C9 C4 120.7(2) . . ?
N2 C10 H10 117.5 . . ?
N2 C10 C11 125.0(2) . . ?
C11 C10 H10 117.5 . . ?
C12 C11 C10 116.5(3) . . ?
C12 C11 C16 119.9(3) . . ?
C16 C11 C10 123.6(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 Cl1 120.2(3) . . ?
C12 C13 C14 120.5(3) . . ?
C14 C13 Cl1 119.3(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.9(3) . . ?
C16 C15 H15 119.1 . . ?
O1 C16 C11 124.6(2) . . ?
O1 C16 C15 118.2(3) . . ?
C15 C16 C11 117.2(3) . . ?
N3 C17 H17 119.0 . . ?
N3 C17 C18 121.9(3) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 124.6(3) . . ?
C21 C20 C25 118.9(3) . . ?
C25 C20 C19 116.5(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 N4 127.4(2) . . ?
C23 C24 C25 118.6(2) . . ?
C25 C24 N4 114.0(2) . . ?
N3 C25 C20 122.2(2) . . ?
N3 C25 C24 117.0(2) . . ?
C20 C25 C24 120.8(2) . . ?
N4 C26 H26 117.5 . . ?
N4 C26 C27 125.0(2) . . ?
C27 C26 H26 117.5 . . ?
C28 C27 C26 116.9(3) . . ?
C28 C27 C32 119.6(3) . . ?
C32 C27 C26 123.4(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 Cl2 120.0(3) . . ?
C28 C29 C30 121.6(3) . . ?
C30 C29 Cl2 118.4(2) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.5(3) . . ?
C32 C31 H31 119.3 . . ?
O2 C32 C27 124.3(2) . . ?
O2 C32 C31 117.7(3) . . ?
C31 C32 C27 118.0(3) . . ?
O4 N5 O3 120.0(4) . . ?
O4 N5 O5 120.3(5) . . ?
O5 N5 O3 119.7(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.299
_oxdiff_exptl_absorpt_empirical_full_min 0.482
####################################################################### 
# 
# 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_rdt78b-150k
_database_code_depnum_ccdc_archive 'CCDC 2175689'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_rdt78b-150k         
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.77 eA-3
RESPONSE: This q peak is close to a Cl atom, several different absorption correction methods were tried but the peak remained. No chemically meaningful atom can be assigned.
;
# Added during the CSD deposition process: Monday 30 May 2022 09:01 AM
# end Validation Reply Form

_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2, N O3, C2 H6 O'
_chemical_formula_sum            'C34 H26 Cl2 Fe N5 O6'
_chemical_formula_weight         727.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7517(2)
_cell_length_b                   25.8966(4)
_cell_length_c                   12.17420(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.2750(10)
_cell_angle_gamma                90
_cell_volume                     3034.23(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11205
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      68.2040
_cell_measurement_theta_min      3.4210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.096
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 3 1 0.1094
-1 -1 5 0.1044
5 -3 -1 0.0929
0 2 -5 0.0983
0 1 0 0.0391
0 1 -5 0.1020
0 -2 5 0.1315
0 -1 0 0.0411
-5 -2 3 0.1033
-5 -3 -2 0.1012
-1 1 5 0.1004

_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23307
_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         68.509
_diffrn_reflns_theta_min         3.413
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00   4.00   0.50    5.00    --  -40.91 112.00-133.00  170
  2  ω     -4.00  81.00   0.50    5.00    --   40.91-112.00 133.00  170
  3  ω     83.00 157.00   0.50   12.00    --   96.59 112.00-133.00  148
  4  ω     31.00 108.00   0.50   12.00    --   96.59-112.00 133.00  154
  5  ω   -104.00 -21.00   0.50    5.00    --  -40.91 -63.00 -30.00  166
  6  ω    -61.00  23.00   0.50    5.00    --  -40.91  63.00  30.00  168
  7  ω    -66.00  24.00   0.50    5.00    --  -40.91  77.00-150.00  180
  8  ω    -53.00  23.00   0.50    5.00    --  -40.91  37.00-120.00  152
  9  ω     29.00 105.00   0.50    5.00    --   40.91  37.00 -60.00  152
 10  ω     25.00 104.00   0.50    5.00    --   40.91  50.00-120.00  158
 11  ω     29.00 105.00   0.50    5.00    --   40.91  37.00-180.00  152
 12  ω     29.00 105.00   0.50    5.00    --   40.91  37.00  90.00  152
 13  ω    -13.00  77.00   0.50    5.00    --   40.91-104.00  60.00  180
 14  ω     34.00 113.00   0.50   12.00    --   96.59 -50.00 120.00  158
 15  ω     32.00 109.00   0.50   12.00    --   96.59-117.00 120.00  154
 16  ω     84.00 157.00   0.50   12.00    --   96.59  96.00-180.00  146
 17  ω     32.00 109.00   0.50   12.00    --   96.59-117.00 -60.00  154
 18  ω     33.00 118.00   0.50   12.00    --   96.59 -68.00 120.00  170
 19  ω     32.00 109.00   0.50   12.00    --   96.59-117.00-150.00  154
 20  ω     88.00 157.00   0.50   12.00    --   96.59  25.00-180.00  138
 21  ω     87.00 157.00   0.50   12.00    --   96.59  33.00-120.00  140
 22  ω     81.00 157.00   0.50   12.00    --   96.59 117.00   0.00  152
 23  ω     83.00 157.00   0.50   12.00    --   96.59  77.00  30.00  148
 24  ω     83.00 157.00   0.50   12.00    --   96.59  77.00 -90.00  148
 25  ω     87.00 157.00   0.50   12.00    --   96.59  33.00  30.00  140
 26  ω     40.00  97.00   0.50   12.00    --   96.59-117.00-120.00  114
 27  ω     34.00 115.00   0.50   12.00    --   96.59 -59.00 -90.00  162
;
_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                4730
_reflns_number_total             5553
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (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         2.771
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         5553
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.058
_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)+(0.1622P)²+1.0157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2114
_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
 C35-C36 \\sim C33-C34
 with sigma of 0.02
 C35-O8 \\sim C33-O7
 with sigma of 0.02
 C36-O8 \\sim C34-O7
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 O8, C35, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O7, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(O7)=Sof(H7A)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=1-FVAR(1)
 Sof(O8)=Sof(H8)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=FVAR(1)
 Fixed Sof: O6(0.5) O5(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C33(H33A,H33B)
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), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C28(H28), C30(H30), C31(H31)
5.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C34(H34A,H34B,H34C)
5.d Idealised tetrahedral OH refined as rotating group:
 O8(H8), O7(H7A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.61685(5) 0.31842(2) 0.42215(3) 0.0253(2) Uani 1 1 d . . . . .
Cl1 Cl 0.12233(10) 0.15497(4) 0.07998(8) 0.0486(3) Uani 1 1 d . . . . .
Cl2 Cl 1.12567(10) 0.16060(4) 0.76676(8) 0.0440(3) Uani 1 1 d . . . . .
O1 O 0.4747(3) 0.27051(10) 0.43242(18) 0.0331(6) Uani 1 1 d . . . . .
O2 O 0.7495(2) 0.26667(9) 0.41223(18) 0.0316(5) Uani 1 1 d . . . . .
N1 N 0.7536(3) 0.37254(11) 0.4010(2) 0.0286(6) Uani 1 1 d . . . . .
N2 N 0.5834(3) 0.31913(10) 0.2594(2) 0.0273(6) Uani 1 1 d . . . . .
N3 N 0.4908(3) 0.37692(12) 0.4414(2) 0.0311(6) Uani 1 1 d . . . . .
N4 N 0.6522(3) 0.32128(11) 0.5847(2) 0.0290(6) Uani 1 1 d . . . . .
C1 C 0.8365(4) 0.39794(13) 0.4792(3) 0.0330(7) Uani 1 1 d . . . . .
H1 H 0.834606 0.390075 0.555186 0.040 Uiso 1 1 calc R U . . .
C2 C 0.9280(4) 0.43652(15) 0.4524(3) 0.0392(8) Uani 1 1 d . . . . .
H2 H 0.986964 0.454043 0.510248 0.047 Uiso 1 1 calc R U . . .
C3 C 0.9323(4) 0.44877(14) 0.3447(3) 0.0397(8) Uani 1 1 d . . . . .
H3 H 0.994299 0.474650 0.327094 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8435(4) 0.42266(15) 0.2584(3) 0.0366(8) Uani 1 1 d . . . . .
C5 C 0.8402(4) 0.43133(16) 0.1435(3) 0.0442(9) Uani 1 1 d . . . . .
H5 H 0.899505 0.456591 0.119512 0.053 Uiso 1 1 calc R U . . .
C6 C 0.7526(5) 0.40376(17) 0.0670(3) 0.0463(10) Uani 1 1 d . . . . .
H6 H 0.751372 0.410171 -0.010031 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6632(4) 0.36566(16) 0.1000(3) 0.0406(9) Uani 1 1 d . . . . .
H7 H 0.602327 0.346897 0.045424 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6648(4) 0.35597(14) 0.2108(3) 0.0317(7) Uani 1 1 d . . . . .
C9 C 0.7552(3) 0.38405(13) 0.2909(3) 0.0315(7) Uani 1 1 d . . . . .
C10 C 0.5020(3) 0.28738(13) 0.1966(3) 0.0293(7) Uani 1 1 d . . . . .
H10 H 0.502933 0.288495 0.118720 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4116(3) 0.25105(14) 0.2363(3) 0.0298(7) Uani 1 1 d . . . . .
C12 C 0.3247(4) 0.22216(14) 0.1534(3) 0.0337(8) Uani 1 1 d . . . . .
H12 H 0.333189 0.226042 0.077227 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2296(4) 0.18902(15) 0.1836(3) 0.0370(8) Uani 1 1 d . . . . .
C14 C 0.2151(4) 0.18218(14) 0.2949(3) 0.0377(9) Uani 1 1 d . . . . .
H14 H 0.147089 0.159158 0.314403 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3004(4) 0.20922(16) 0.3758(3) 0.0401(9) Uani 1 1 d . . . . .
H15 H 0.292310 0.203597 0.451547 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4002(4) 0.24524(13) 0.3501(3) 0.0307(7) Uani 1 1 d . . . . .
C17 C 0.4148(4) 0.40515(15) 0.3627(3) 0.0376(8) Uani 1 1 d . . . . .
H17 H 0.415387 0.396653 0.286889 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3338(4) 0.44712(17) 0.3880(4) 0.0470(10) Uani 1 1 d . . . . .
H18 H 0.282207 0.467003 0.329954 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3300(4) 0.45899(17) 0.4966(4) 0.0489(10) Uani 1 1 d . . . . .
H19 H 0.275300 0.487186 0.514447 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4069(4) 0.42960(18) 0.5822(3) 0.0437(10) Uani 1 1 d . . . . .
C21 C 0.4067(5) 0.43738(19) 0.6978(4) 0.0543(12) Uani 1 1 d . . . . .
H21 H 0.350258 0.463700 0.721477 0.065 Uiso 1 1 calc R U . . .
C22 C 0.4873(5) 0.40725(19) 0.7753(4) 0.0537(11) Uani 1 1 d . . . . .
H22 H 0.485358 0.412908 0.852106 0.064 Uiso 1 1 calc R U . . .
C23 C 0.5733(4) 0.36794(17) 0.7432(3) 0.0434(9) Uani 1 1 d . . . . .
H23 H 0.630166 0.347910 0.798050 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5740(4) 0.35893(14) 0.6319(3) 0.0343(8) Uani 1 1 d . . . . .
C25 C 0.4886(4) 0.38902(15) 0.5505(3) 0.0351(8) Uani 1 1 d . . . . .
C26 C 0.7386(3) 0.29085(14) 0.6486(3) 0.0303(7) Uani 1 1 d . . . . .
H26 H 0.742536 0.294062 0.726772 0.036 Uiso 1 1 calc R U . . .
C27 C 0.8267(4) 0.25350(14) 0.6103(3) 0.0304(7) Uani 1 1 d . . . . .
C28 C 0.9195(4) 0.22690(14) 0.6933(3) 0.0332(8) Uani 1 1 d . . . . .
H28 H 0.917639 0.233430 0.769804 0.040 Uiso 1 1 calc R U . . .
C29 C 1.0110(4) 0.19215(15) 0.6632(3) 0.0348(8) Uani 1 1 d . . . . .
C30 C 1.0147(4) 0.18106(14) 0.5516(3) 0.0385(9) Uani 1 1 d . . . . .
H30 H 1.078606 0.156374 0.531997 0.046 Uiso 1 1 calc R U . . .
C31 C 0.9248(4) 0.20619(14) 0.4700(3) 0.0377(8) Uani 1 1 d . . . . .
H31 H 0.926890 0.198170 0.394109 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8294(4) 0.24369(13) 0.4962(3) 0.0305(7) Uani 1 1 d . . . . .
O3 O 0.8548(4) 0.45553(13) 0.7032(3) 0.0692(10) Uani 1 1 d . . . . .
O4 O 0.9078(4) 0.38404(14) 0.7851(4) 0.0839(13) Uani 1 1 d . . . . .
N5 N 0.9257(6) 0.42961(16) 0.7756(3) 0.0751(14) Uani 1 1 d . . . . .
O6 O 0.9633(14) 0.4521(4) 0.8633(8) 0.118(4) Uani 0.5 1 d . . P A 1
O5 O 1.0703(9) 0.4452(3) 0.8021(7) 0.078(2) Uani 0.5 1 d . . P A 2
O8 O 0.2431(12) 0.4112(3) -0.0247(6) 0.108(3) Uani 0.686(9) 1 d D . P B 1
H8 H 0.203040 0.423036 -0.085787 0.162 Uiso 0.686(9) 1 calc R U P B 1
C35 C 0.2319(9) 0.4489(3) 0.0650(6) 0.064(2) Uani 0.686(9) 1 d D . P B 1
H35A H 0.207156 0.430369 0.130198 0.077 Uiso 0.686(9) 1 calc R U P B 1
H35B H 0.156431 0.473661 0.038804 0.077 Uiso 0.686(9) 1 calc R U P B 1
C36 C 0.3759(8) 0.4805(4) 0.1027(8) 0.083(3) Uani 0.686(9) 1 d D . P B 1
H36A H 0.441127 0.458935 0.152664 0.124 Uiso 0.686(9) 1 calc R U P B 1
H36B H 0.356613 0.512155 0.141549 0.124 Uiso 0.686(9) 1 calc R U P B 1
H36C H 0.416765 0.489374 0.036752 0.124 Uiso 0.686(9) 1 calc R U P B 1
O7 O 0.3265(13) 0.3981(4) 0.0398(12) 0.060(4) Uani 0.314(9) 1 d D . P B 2
H7A H 0.296610 0.386196 0.095633 0.091 Uiso 0.314(9) 1 calc R U P B 2
C33 C 0.312(3) 0.4550(6) 0.038(2) 0.096(9) Uani 0.314(9) 1 d D . P B 2
H33A H 0.297146 0.465880 -0.041410 0.115 Uiso 0.314(9) 1 calc R U P B 2
H33B H 0.401975 0.469717 0.072807 0.115 Uiso 0.314(9) 1 calc R U P B 2
C34 C 0.1901(12) 0.4827(5) 0.0963(8) 0.037(3) Uani 0.314(9) 1 d D . P B 2
H34A H 0.230940 0.510725 0.144884 0.056 Uiso 0.314(9) 1 calc R U P B 2
H34B H 0.148811 0.457071 0.140471 0.056 Uiso 0.314(9) 1 calc R U P B 2
H34C H 0.118042 0.496666 0.038549 0.056 Uiso 0.314(9) 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 1.879(2) . ?
Fe1 O2 1.880(2) . ?
Fe1 N1 1.980(3) . ?
Fe1 N2 1.956(3) . ?
Fe1 N3 1.988(3) . ?
Fe1 N4 1.955(3) . ?
Cl1 C13 1.743(4) . ?
Cl2 C29 1.747(4) . ?
O1 C16 1.314(4) . ?
O2 C32 1.323(4) . ?
N1 C1 1.321(4) . ?
N1 C9 1.375(4) . ?
N2 C8 1.428(4) . ?
N2 C10 1.302(4) . ?
N3 C17 1.331(5) . ?
N3 C25 1.368(4) . ?
N4 C24 1.415(4) . ?
N4 C26 1.313(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.412(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.356(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.420(5) . ?
C4 C5 1.412(6) . ?
C4 C9 1.417(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.417(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(5) . ?
C8 C9 1.407(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.426(5) . ?
C11 C12 1.421(5) . ?
C11 C16 1.416(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.357(5) . ?
C13 C14 1.396(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.419(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.364(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.406(6) . ?
C20 C21 1.421(6) . ?
C20 C25 1.410(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.413(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(5) . ?
C24 C25 1.420(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.421(5) . ?
C27 C28 1.422(5) . ?
C27 C32 1.416(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.358(5) . ?
C29 C30 1.395(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.417(5) . ?
O3 N5 1.229(5) . ?
O4 N5 1.201(5) . ?
N5 O6 1.220(9) . ?
N5 O5 1.452(10) . ?
O8 H8 0.8400 . ?
O8 C35 1.482(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.626(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O7 H7A 0.8400 . ?
O7 C33 1.482(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.644(14) . ?
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 O2 93.22(12) . . ?
O1 Fe1 N1 174.54(11) . . ?
O1 Fe1 N2 93.98(11) . . ?
O1 Fe1 N3 91.07(12) . . ?
O1 Fe1 N4 88.23(11) . . ?
O2 Fe1 N1 90.65(12) . . ?
O2 Fe1 N2 86.89(10) . . ?
O2 Fe1 N3 174.56(11) . . ?
O2 Fe1 N4 94.67(11) . . ?
N1 Fe1 N3 85.30(13) . . ?
N2 Fe1 N1 82.38(11) . . ?
N2 Fe1 N3 96.15(11) . . ?
N4 Fe1 N1 95.30(11) . . ?
N4 Fe1 N2 177.23(12) . . ?
N4 Fe1 N3 82.12(12) . . ?
C16 O1 Fe1 127.0(2) . . ?
C32 O2 Fe1 126.6(2) . . ?
C1 N1 Fe1 127.3(2) . . ?
C1 N1 C9 119.6(3) . . ?
C9 N1 Fe1 113.2(2) . . ?
C8 N2 Fe1 114.4(2) . . ?
C10 N2 Fe1 125.1(2) . . ?
C10 N2 C8 120.4(3) . . ?
C17 N3 Fe1 128.0(2) . . ?
C17 N3 C25 118.6(3) . . ?
C25 N3 Fe1 113.3(2) . . ?
C24 N4 Fe1 114.7(2) . . ?
C26 N4 Fe1 124.6(2) . . ?
C26 N4 C24 120.6(3) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(3) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 124.8(4) . . ?
C5 C4 C9 118.1(4) . . ?
C9 C4 C3 117.1(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 N2 127.7(3) . . ?
C7 C8 C9 119.6(3) . . ?
C9 C8 N2 112.7(3) . . ?
N1 C9 C4 121.8(3) . . ?
N1 C9 C8 117.3(3) . . ?
C8 C9 C4 120.8(3) . . ?
N2 C10 H10 117.6 . . ?
N2 C10 C11 124.7(3) . . ?
C11 C10 H10 117.6 . . ?
C12 C11 C10 115.9(3) . . ?
C16 C11 C10 123.5(3) . . ?
C16 C11 C12 120.5(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 Cl1 118.7(3) . . ?
C12 C13 C14 121.6(3) . . ?
C14 C13 Cl1 119.7(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 118.8 . . ?
C14 C15 C16 122.3(3) . . ?
C16 C15 H15 118.8 . . ?
O1 C16 C11 125.0(3) . . ?
O1 C16 C15 118.3(3) . . ?
C11 C16 C15 116.7(3) . . ?
N3 C17 H17 118.9 . . ?
N3 C17 C18 122.3(4) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 124.9(4) . . ?
C19 C20 C25 117.2(3) . . ?
C25 C20 C21 117.9(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(4) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
N4 C24 C25 112.9(3) . . ?
C23 C24 N4 127.2(3) . . ?
C23 C24 C25 119.9(3) . . ?
N3 C25 C20 122.4(3) . . ?
N3 C25 C24 116.9(3) . . ?
C20 C25 C24 120.7(3) . . ?
N4 C26 H26 117.3 . . ?
N4 C26 C27 125.3(3) . . ?
C27 C26 H26 117.3 . . ?
C26 C27 C28 116.5(3) . . ?
C32 C27 C26 123.5(3) . . ?
C32 C27 C28 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 Cl2 119.1(3) . . ?
C28 C29 C30 121.3(3) . . ?
C30 C29 Cl2 119.5(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.7(3) . . ?
C32 C31 H31 119.1 . . ?
O2 C32 C27 125.1(3) . . ?
O2 C32 C31 117.4(3) . . ?
C27 C32 C31 117.5(3) . . ?
O3 N5 O5 114.9(5) . . ?
O4 N5 O3 122.1(5) . . ?
O4 N5 O6 114.4(7) . . ?
O4 N5 O5 113.7(5) . . ?
O6 N5 O3 115.0(7) . . ?
C35 O8 H8 109.5 . . ?
O8 C35 H35A 109.2 . . ?
O8 C35 H35B 109.2 . . ?
O8 C35 C36 112.2(8) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 O7 H7A 109.5 . . ?
O7 C33 H33A 107.3 . . ?
O7 C33 H33B 107.3 . . ?
O7 C33 C34 120.0(12) . . ?
H33A C33 H33B 106.9 . . ?
C34 C33 H33A 107.3 . . ?
C34 C33 H33B 107.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 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 C16 C11 -2.1(5) . . . . ?
Fe1 O1 C16 C15 177.9(3) . . . . ?
Fe1 O2 C32 C27 1.4(5) . . . . ?
Fe1 O2 C32 C31 -178.8(2) . . . . ?
Fe1 N1 C1 C2 -178.8(3) . . . . ?
Fe1 N1 C9 C4 178.5(3) . . . . ?
Fe1 N1 C9 C8 -1.4(4) . . . . ?
Fe1 N2 C8 C7 -179.3(3) . . . . ?
Fe1 N2 C8 C9 1.0(4) . . . . ?
Fe1 N2 C10 C11 7.9(5) . . . . ?
Fe1 N3 C17 C18 -177.3(3) . . . . ?
Fe1 N3 C25 C20 179.4(3) . . . . ?
Fe1 N3 C25 C24 0.0(4) . . . . ?
Fe1 N4 C24 C23 177.0(3) . . . . ?
Fe1 N4 C24 C25 -2.5(4) . . . . ?
Fe1 N4 C26 C27 4.4(5) . . . . ?
Cl1 C13 C14 C15 179.9(3) . . . . ?
Cl2 C29 C30 C31 -179.6(3) . . . . ?
O1 Fe1 O2 C32 -87.6(3) . . . . ?
O2 Fe1 O1 C16 -80.2(3) . . . . ?
N1 Fe1 O2 C32 96.2(3) . . . . ?
N1 C1 C2 C3 0.4(6) . . . . ?
N2 Fe1 O1 C16 6.9(3) . . . . ?
N2 Fe1 O2 C32 178.6(3) . . . . ?
N2 C8 C9 N1 0.3(4) . . . . ?
N2 C8 C9 C4 -179.5(3) . . . . ?
N2 C10 C11 C12 176.2(3) . . . . ?
N2 C10 C11 C16 -0.2(6) . . . . ?
N3 Fe1 O1 C16 103.2(3) . . . . ?
N3 C17 C18 C19 -1.3(6) . . . . ?
N4 Fe1 O1 C16 -174.7(3) . . . . ?
N4 Fe1 O2 C32 0.9(3) . . . . ?
N4 C24 C25 N3 1.7(5) . . . . ?
N4 C24 C25 C20 -177.8(3) . . . . ?
N4 C26 C27 C28 175.8(3) . . . . ?
N4 C26 C27 C32 -1.5(6) . . . . ?
C1 N1 C9 C4 -0.1(5) . . . . ?
C1 N1 C9 C8 -179.9(3) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C3 C4 C5 -178.8(4) . . . . ?
C2 C3 C4 C9 -0.8(5) . . . . ?
C3 C4 C5 C6 179.1(4) . . . . ?
C3 C4 C9 N1 0.7(5) . . . . ?
C3 C4 C9 C8 -179.4(3) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C5 C4 C9 N1 178.9(3) . . . . ?
C5 C4 C9 C8 -1.3(5) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C6 C7 C8 N2 -179.6(4) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C7 C8 C9 N1 -179.4(3) . . . . ?
C7 C8 C9 C4 0.7(5) . . . . ?
C8 N2 C10 C11 -176.7(3) . . . . ?
C9 N1 C1 C2 -0.5(5) . . . . ?
C9 C4 C5 C6 1.0(6) . . . . ?
C10 N2 C8 C7 4.8(5) . . . . ?
C10 N2 C8 C9 -174.9(3) . . . . ?
C10 C11 C12 C13 -176.0(3) . . . . ?
C10 C11 C16 O1 -3.1(6) . . . . ?
C10 C11 C16 C15 176.9(3) . . . . ?
C11 C12 C13 Cl1 178.8(3) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C11 C16 O1 -179.3(3) . . . . ?
C12 C11 C16 C15 0.7(5) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C13 C14 C15 C16 2.1(6) . . . . ?
C14 C15 C16 O1 178.0(4) . . . . ?
C14 C15 C16 C11 -2.0(6) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
C17 N3 C25 C20 1.2(5) . . . . ?
C17 N3 C25 C24 -178.3(3) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
C18 C19 C20 C21 -177.7(4) . . . . ?
C18 C19 C20 C25 1.5(6) . . . . ?
C19 C20 C21 C22 -178.8(5) . . . . ?
C19 C20 C25 N3 -2.2(6) . . . . ?
C19 C20 C25 C24 177.2(4) . . . . ?
C20 C21 C22 C23 0.4(8) . . . . ?
C21 C20 C25 N3 177.0(4) . . . . ?
C21 C20 C25 C24 -3.6(6) . . . . ?
C21 C22 C23 C24 -1.4(7) . . . . ?
C22 C23 C24 N4 -179.6(4) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C23 C24 C25 N3 -177.9(3) . . . . ?
C23 C24 C25 C20 2.6(6) . . . . ?
C24 N4 C26 C27 -176.9(3) . . . . ?
C25 N3 C17 C18 0.6(5) . . . . ?
C25 C20 C21 C22 2.1(7) . . . . ?
C26 N4 C24 C23 -1.8(6) . . . . ?
C26 N4 C24 C25 178.7(3) . . . . ?
C26 C27 C28 C29 -177.3(3) . . . . ?
C26 C27 C32 O2 -1.7(6) . . . . ?
C26 C27 C32 C31 178.5(3) . . . . ?
C27 C28 C29 Cl2 179.1(3) . . . . ?
C27 C28 C29 C30 -1.1(6) . . . . ?
C28 C27 C32 O2 -178.9(3) . . . . ?
C28 C27 C32 C31 1.3(5) . . . . ?
C28 C29 C30 C31 0.7(6) . . . . ?
C29 C30 C31 C32 0.8(6) . . . . ?
C30 C31 C32 O2 178.4(3) . . . . ?
C30 C31 C32 C27 -1.8(5) . . . . ?
C32 C27 C28 C29 0.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_rdt78b-280k
_database_code_depnum_ccdc_archive 'CCDC 2175690'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_rdt78b-280k         
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.65 Report
RESPONSE: This arises due to a q peak is close to a Cl atom, several different absorption correction methods were tried but the peak remained. No chemically meaningful atom can be assigned.
;
# Added during the CSD deposition process: Monday 30 May 2022 09:01 AM
# end Validation Reply Form

_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2, N O3, 1[C2H6O]'
_chemical_formula_sum            'C34 H26 Cl2 Fe N5 O6'
_chemical_formula_weight         727.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.86853(18)
_cell_length_b                   25.6178(4)
_cell_length_c                   12.45218(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.8585(16)
_cell_angle_gamma                90
_cell_volume                     3125.51(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    280.0(5)
_cell_measurement_theta_max      68.1610
_cell_measurement_theta_min      3.4370
_shelx_estimated_absorpt_T_max   0.598
_shelx_estimated_absorpt_T_min   0.307
_exptl_absorpt_coefficient_mu    5.918
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -5 0.1168
5 -2 -1 0.0871
0 5 -1 0.0466
0 1 0 0.0389
0 -1 0 0.0577
0 2 5 0.0945
-5 -3 1 0.0945

_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.097
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            49448
_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         68.481
_diffrn_reflns_theta_min         3.450
_diffrn_ambient_temperature      280.0(5)
_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    -83.00   2.00   0.50    4.00    --  -40.91 115.00-135.00  170
  2  ω   -105.00 -50.00   0.50    4.00    --  -40.91-166.00 -10.00  110
  3  ω   -113.00 -30.00   0.50    4.00    --  -40.91 166.00  11.00  166
  4  ω     -1.00  83.00   0.50    4.00    --   40.91-115.00 135.00  168
  5  ω     30.00 113.00   0.50    4.00    --   40.91-166.00 -10.00  166
  6  ω     50.00 106.00   0.50    4.00    --   40.91 166.00  11.00  112
  7  ω     31.00 109.00   0.50   13.00    --   96.59-115.00 135.00  156
  8  ω     82.00 157.00   0.50   13.00    --   96.59 115.00-135.00  150
  9  ω     31.00 140.00   0.50   13.00    --   96.59-166.00 -10.00  218
 10  ω     49.00 153.00   0.50   13.00    --   96.59 166.00  11.00  208
 11  ω    -63.00  32.00   0.50    4.00    --  -40.91  12.00 -30.00  190
 12  ω    -57.00  22.00   0.50    4.00    --  -40.91  50.00   0.00  158
 13  ω     25.00 104.00   0.50    4.00    --   40.91  50.00-180.00  158
 14  ω    -27.00  50.00   0.50    4.00    --   40.91 -25.00   0.00  154
 15  ω     14.00  97.00   0.50    4.00    --   40.91-138.00-150.00  166
 16  ω     29.00 105.00   0.50    4.00    --   40.91  37.00 -60.00  152
 17  ω     25.00 104.00   0.50    4.00    --   40.91  50.00-150.00  158
 18  ω     78.00 157.00   0.50   13.00    --   96.59  59.00  90.00  158
 19  ω     81.00 157.00   0.50   13.00    --   96.59 117.00   0.00  152
 20  ω     83.00 157.00   0.50   13.00    --   96.59  77.00 -90.00  148
 21  ω     32.00 109.00   0.50   13.00    --   96.59-117.00 -30.00  154
 22  ω     33.00 109.00   0.50   13.00    --   96.59 -59.00 -60.00  152
 23  ω    119.00 145.00   0.50   13.00    --   96.59  68.00 150.00   52
 24  ω     71.00 110.00   0.50   13.00    --   96.59 -59.00  60.00   78
 25  ω     69.00 105.00   0.50   13.00    --   96.59 -96.00 150.00   72
 26  ω     90.00 144.00   0.50   13.00    --   96.59  25.00-180.00  108
 27  ω     31.00  64.00   0.50   13.00    --   96.59 -96.00 150.00   66
 28  ω     82.00 116.00   0.50   13.00    --   96.59  68.00 150.00   68
 29  ω     32.00 101.00   0.50   13.00    --   96.59 -96.00 -30.00  138
 30  ω    132.00 157.00   0.50   13.00    --   96.59  25.00-150.00   50
 31  ω     76.00 155.00   0.50   13.00    --   96.59  68.00-180.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_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                4828
_reflns_number_total             5694
_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 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (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         2.383
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5694
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.027
_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)+(0.1539P)²+1.4790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2112
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 O3, N5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N5, O7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: O3(0.5) O7(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), 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)
;
_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 0.61547(5) 0.68568(2) 0.43317(3) 0.0417(2) Uani 1 1 d . . . . .
Cl1 Cl 0.13076(12) 0.84191(5) 0.07734(10) 0.0809(4) Uani 1 1 d . . . . .
Cl2 Cl 1.12297(12) 0.83489(5) 0.78523(10) 0.0781(4) Uani 1 1 d . . . . .
O1 O 0.4655(3) 0.73287(11) 0.42581(19) 0.0610(7) Uani 1 1 d . . . . .
O2 O 0.7515(3) 0.73862(10) 0.43960(19) 0.0587(7) Uani 1 1 d . . . . .
N1 N 0.7579(3) 0.62730(11) 0.4004(2) 0.0459(6) Uani 1 1 d . . . . .
N2 N 0.5828(3) 0.67976(10) 0.2632(2) 0.0434(6) Uani 1 1 d . . . . .
N3 N 0.4897(3) 0.62071(12) 0.4656(3) 0.0529(7) Uani 1 1 d . . . . .
N4 N 0.6520(3) 0.67877(11) 0.6024(2) 0.0453(6) Uani 1 1 d . . . . .
C1 C 0.8430(4) 0.60294(14) 0.4727(3) 0.0537(8) Uani 1 1 d . . . . .
H1 H 0.842774 0.611458 0.545321 0.064 Uiso 1 1 calc R U . . .
C2 C 0.9334(4) 0.56498(15) 0.4454(4) 0.0615(10) Uani 1 1 d . . . . .
H2 H 0.992754 0.548823 0.498898 0.074 Uiso 1 1 calc R U . . .
C3 C 0.9345(4) 0.55157(15) 0.3392(4) 0.0648(11) Uani 1 1 d . . . . .
H3 H 0.994252 0.526051 0.320129 0.078 Uiso 1 1 calc R U . . .
C4 C 0.8455(4) 0.57635(14) 0.2595(4) 0.0570(9) Uani 1 1 d . . . . .
C5 C 0.8406(5) 0.56662(17) 0.1465(4) 0.0706(12) Uani 1 1 d . . . . .
H5 H 0.897581 0.541507 0.121914 0.085 Uiso 1 1 calc R U . . .
C6 C 0.7541(5) 0.59345(19) 0.0748(4) 0.0746(12) Uani 1 1 d . . . . .
H6 H 0.752637 0.586521 0.001389 0.089 Uiso 1 1 calc R U . . .
C7 C 0.6660(5) 0.63176(17) 0.1086(3) 0.0636(10) Uani 1 1 d . . . . .
H7 H 0.607449 0.649893 0.057586 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6665(3) 0.64236(13) 0.2170(3) 0.0461(7) Uani 1 1 d . . . . .
C9 C 0.7572(3) 0.61499(13) 0.2930(3) 0.0464(7) Uani 1 1 d . . . . .
C10 C 0.5004(3) 0.70941(14) 0.2013(3) 0.0460(7) Uani 1 1 d . . . . .
H10 H 0.502014 0.705994 0.127099 0.055 Uiso 1 1 calc R U . . .
C11 C 0.4077(3) 0.74674(13) 0.2360(3) 0.0462(7) Uani 1 1 d . . . . .
C12 C 0.3248(4) 0.77435(15) 0.1539(3) 0.0515(8) Uani 1 1 d . . . . .
H12 H 0.335609 0.768545 0.081737 0.062 Uiso 1 1 calc R U . . .
C13 C 0.2300(4) 0.80902(15) 0.1793(3) 0.0582(9) Uani 1 1 d . . . . .
C14 C 0.2133(5) 0.81905(17) 0.2877(4) 0.0657(11) Uani 1 1 d . . . . .
H14 H 0.148356 0.842983 0.304850 0.079 Uiso 1 1 calc R U . . .
C15 C 0.2933(4) 0.79331(17) 0.3677(3) 0.0631(10) Uani 1 1 d . . . . .
H15 H 0.281719 0.800284 0.439359 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3923(4) 0.75677(14) 0.3461(3) 0.0492(8) Uani 1 1 d . . . . .
C17 C 0.4152(4) 0.59193(17) 0.3938(4) 0.0687(11) Uani 1 1 d . . . . .
H17 H 0.414192 0.600269 0.320993 0.082 Uiso 1 1 calc R U . . .
C18 C 0.3370(5) 0.5492(2) 0.4213(5) 0.0877(16) Uani 1 1 d . . . . .
H18 H 0.287429 0.529064 0.368203 0.105 Uiso 1 1 calc R U . . .
C19 C 0.3361(5) 0.5382(2) 0.5295(5) 0.0878(15) Uani 1 1 d . . . . .
H19 H 0.284611 0.510248 0.549898 0.105 Uiso 1 1 calc R U . . .
C20 C 0.4113(4) 0.56827(18) 0.6090(5) 0.0723(12) Uani 1 1 d . . . . .
C21 C 0.4130(6) 0.5604(2) 0.7221(5) 0.0904(17) Uani 1 1 d . . . . .
H21 H 0.360914 0.533846 0.747495 0.108 Uiso 1 1 calc R U . . .
C22 C 0.4899(6) 0.5912(2) 0.7925(4) 0.0878(15) Uani 1 1 d . . . . .
H22 H 0.488679 0.585713 0.866215 0.105 Uiso 1 1 calc R U . . .
C23 C 0.5718(5) 0.6314(2) 0.7588(4) 0.0711(11) Uani 1 1 d . . . . .
H23 H 0.624262 0.651981 0.809425 0.085 Uiso 1 1 calc R U . . .
C24 C 0.5734(4) 0.64005(14) 0.6492(3) 0.0511(8) Uani 1 1 d . . . . .
C25 C 0.4913(4) 0.60941(15) 0.5744(3) 0.0550(9) Uani 1 1 d . . . . .
C26 C 0.7409(4) 0.70622(14) 0.6638(3) 0.0483(8) Uani 1 1 d . . . . .
H26 H 0.746427 0.700253 0.737901 0.058 Uiso 1 1 calc R U . . .
C27 C 0.8306(4) 0.74443(14) 0.6292(3) 0.0484(8) Uani 1 1 d . . . . .
C28 C 0.9212(4) 0.76904(15) 0.7100(3) 0.0547(9) Uani 1 1 d . . . . .
H28 H 0.917937 0.760545 0.782286 0.066 Uiso 1 1 calc R U . . .
C29 C 1.0119(4) 0.80458(16) 0.6839(3) 0.0581(9) Uani 1 1 d . . . . .
C30 C 1.0189(5) 0.81877(16) 0.5756(4) 0.0660(11) Uani 1 1 d . . . . .
H30 H 1.082159 0.843316 0.558144 0.079 Uiso 1 1 calc R U . . .
C31 C 0.9309(5) 0.79583(17) 0.4965(3) 0.0656(11) Uani 1 1 d . . . . .
H31 H 0.935300 0.805370 0.424917 0.079 Uiso 1 1 calc R U . . .
C32 C 0.8345(4) 0.75854(13) 0.5187(3) 0.0493(8) Uani 1 1 d . . . . .
O3 O 0.9494(17) 0.5482(6) 0.8590(10) 0.169(6) Uani 0.5 1 d . . P A 1
O4 O 0.8533(5) 0.54880(17) 0.7031(4) 0.1151(14) Uani 1 1 d . . . . .
O5 O 0.9025(4) 0.61781(15) 0.7867(5) 0.1261(17) Uani 1 1 d . . . . .
N5 N 0.9150(5) 0.57273(16) 0.7772(3) 0.0850(12) Uani 1 1 d . . . . .
O7 O 1.0433(12) 0.5547(4) 0.8095(12) 0.145(4) Uani 0.5 1 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 1.905(3) . ?
Fe1 O2 1.903(3) . ?
Fe1 N1 2.125(3) . ?
Fe1 N2 2.108(3) . ?
Fe1 N3 2.143(3) . ?
Fe1 N4 2.103(3) . ?
Cl1 C13 1.728(4) . ?
Cl2 C29 1.751(4) . ?
O1 C16 1.308(4) . ?
O2 C32 1.307(4) . ?
N1 C1 1.314(5) . ?
N1 C9 1.373(5) . ?
N2 C8 1.430(4) . ?
N2 C10 1.297(4) . ?
N3 C17 1.315(5) . ?
N3 C25 1.383(5) . ?
N4 C24 1.426(4) . ?
N4 C26 1.299(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(6) . ?
C4 C5 1.425(6) . ?
C4 C9 1.414(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.347(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.408(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(5) . ?
C8 C9 1.410(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.426(5) . ?
C11 C12 1.419(5) . ?
C11 C16 1.421(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.354(6) . ?
C13 C14 1.403(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.365(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.405(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.397(8) . ?
C20 C21 1.421(8) . ?
C20 C25 1.414(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.345(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.404(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(6) . ?
C24 C25 1.400(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.421(5) . ?
C27 C28 1.413(5) . ?
C27 C32 1.427(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.344(6) . ?
C29 C30 1.407(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.365(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.399(5) . ?
O3 N5 1.211(10) . ?
O4 N5 1.209(6) . ?
O5 N5 1.169(5) . ?
N5 O7 1.363(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 164.89(11) . . ?
O1 Fe1 N2 88.43(11) . . ?
O1 Fe1 N3 92.17(12) . . ?
O1 Fe1 N4 98.11(10) . . ?
O2 Fe1 O1 95.16(15) . . ?
O2 Fe1 N1 91.73(12) . . ?
O2 Fe1 N2 96.66(10) . . ?
O2 Fe1 N3 165.20(11) . . ?
O2 Fe1 N4 88.98(11) . . ?
N1 Fe1 N3 84.30(12) . . ?
N2 Fe1 N1 77.41(11) . . ?
N2 Fe1 N3 96.37(12) . . ?
N4 Fe1 N1 95.44(11) . . ?
N4 Fe1 N2 170.97(12) . . ?
N4 Fe1 N3 77.26(12) . . ?
C16 O1 Fe1 133.6(2) . . ?
C32 O2 Fe1 133.2(2) . . ?
C1 N1 Fe1 125.9(3) . . ?
C1 N1 C9 119.1(3) . . ?
C9 N1 Fe1 115.0(2) . . ?
C8 N2 Fe1 115.2(2) . . ?
C10 N2 Fe1 124.4(2) . . ?
C10 N2 C8 120.3(3) . . ?
C17 N3 Fe1 126.6(3) . . ?
C17 N3 C25 119.3(3) . . ?
C25 N3 Fe1 114.1(2) . . ?
C24 N4 Fe1 115.6(2) . . ?
C26 N4 Fe1 124.5(2) . . ?
C26 N4 C24 119.9(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(4) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 124.5(4) . . ?
C3 C4 C9 117.8(4) . . ?
C9 C4 C5 117.7(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 N2 126.3(3) . . ?
C7 C8 C9 119.2(3) . . ?
C9 C8 N2 114.4(3) . . ?
N1 C9 C4 121.1(3) . . ?
N1 C9 C8 118.0(3) . . ?
C8 C9 C4 120.9(3) . . ?
N2 C10 H10 116.8 . . ?
N2 C10 C11 126.3(3) . . ?
C11 C10 H10 116.8 . . ?
C12 C11 C10 116.9(3) . . ?
C12 C11 C16 119.1(3) . . ?
C16 C11 C10 124.0(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 Cl1 119.7(3) . . ?
C12 C13 C14 120.6(4) . . ?
C14 C13 Cl1 119.7(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.5(4) . . ?
C16 C15 H15 118.7 . . ?
O1 C16 C11 122.3(3) . . ?
O1 C16 C15 120.1(3) . . ?
C15 C16 C11 117.6(3) . . ?
N3 C17 H17 118.3 . . ?
N3 C17 C18 123.4(5) . . ?
C18 C17 H17 118.3 . . ?
C17 C18 H18 121.1 . . ?
C19 C18 C17 117.8(5) . . ?
C19 C18 H18 121.1 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 124.5(4) . . ?
C19 C20 C25 117.7(5) . . ?
C25 C20 C21 117.8(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 118.8 . . ?
C21 C22 C23 122.4(5) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(5) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 N4 125.8(4) . . ?
C23 C24 C25 119.5(4) . . ?
C25 C24 N4 114.7(3) . . ?
N3 C25 C20 120.8(4) . . ?
N3 C25 C24 118.2(3) . . ?
C24 C25 C20 121.0(4) . . ?
N4 C26 H26 116.7 . . ?
N4 C26 C27 126.5(3) . . ?
C27 C26 H26 116.7 . . ?
C26 C27 C32 123.8(3) . . ?
C28 C27 C26 117.1(3) . . ?
C28 C27 C32 119.1(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 Cl2 120.3(3) . . ?
C28 C29 C30 121.1(4) . . ?
C30 C29 Cl2 118.6(3) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(4) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.7(4) . . ?
C32 C31 H31 118.7 . . ?
O2 C32 C27 122.8(3) . . ?
O2 C32 C31 119.8(3) . . ?
C31 C32 C27 117.5(3) . . ?
O4 N5 O3 116.3(10) . . ?
O4 N5 O7 114.8(6) . . ?
O5 N5 O3 116.7(9) . . ?
O5 N5 O4 121.9(5) . . ?
O5 N5 O7 114.2(7) . . ?

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 6.1(6) . . . . ?
Fe1 O1 C16 C15 -174.7(3) . . . . ?
Fe1 O2 C32 C27 -4.7(6) . . . . ?
Fe1 O2 C32 C31 176.1(3) . . . . ?
Fe1 N1 C1 C2 179.9(3) . . . . ?
Fe1 N1 C9 C4 -179.2(3) . . . . ?
Fe1 N1 C9 C8 1.2(4) . . . . ?
Fe1 N2 C8 C7 -179.0(3) . . . . ?
Fe1 N2 C8 C9 0.5(4) . . . . ?
Fe1 N2 C10 C11 -7.2(5) . . . . ?
Fe1 N3 C17 C18 178.8(4) . . . . ?
Fe1 N3 C25 C20 178.7(3) . . . . ?
Fe1 N3 C25 C24 -0.9(4) . . . . ?
Fe1 N4 C24 C23 -174.4(3) . . . . ?
Fe1 N4 C24 C25 4.9(4) . . . . ?
Fe1 N4 C26 C27 -1.5(5) . . . . ?
Cl1 C13 C14 C15 -179.2(4) . . . . ?
Cl2 C29 C30 C31 -179.0(3) . . . . ?
N1 C1 C2 C3 -0.6(6) . . . . ?
N2 C8 C9 N1 -1.1(4) . . . . ?
N2 C8 C9 C4 179.3(3) . . . . ?
N2 C10 C11 C12 -178.8(3) . . . . ?
N2 C10 C11 C16 -0.1(6) . . . . ?
N3 C17 C18 C19 1.9(8) . . . . ?
N4 C24 C25 N3 -2.6(5) . . . . ?
N4 C24 C25 C20 177.8(3) . . . . ?
N4 C26 C27 C28 -178.9(3) . . . . ?
N4 C26 C27 C32 0.5(6) . . . . ?
C1 N1 C9 C4 0.6(5) . . . . ?
C1 N1 C9 C8 -178.9(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C3 C4 C5 178.1(4) . . . . ?
C2 C3 C4 C9 0.3(6) . . . . ?
C3 C4 C5 C6 -178.0(4) . . . . ?
C3 C4 C9 N1 -0.8(5) . . . . ?
C3 C4 C9 C8 178.8(3) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C5 C4 C9 N1 -178.7(3) . . . . ?
C5 C4 C9 C8 0.8(5) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C6 C7 C8 N2 -179.7(4) . . . . ?
C6 C7 C8 C9 0.9(6) . . . . ?
C7 C8 C9 N1 178.4(3) . . . . ?
C7 C8 C9 C4 -1.2(5) . . . . ?
C8 N2 C10 C11 177.3(3) . . . . ?
C9 N1 C1 C2 0.1(5) . . . . ?
C9 C4 C5 C6 -0.2(6) . . . . ?
C10 N2 C8 C7 -3.2(5) . . . . ?
C10 N2 C8 C9 176.3(3) . . . . ?
C10 C11 C12 C13 177.4(3) . . . . ?
C10 C11 C16 O1 1.5(6) . . . . ?
C10 C11 C16 C15 -177.7(4) . . . . ?
C11 C12 C13 Cl1 -180.0(3) . . . . ?
C11 C12 C13 C14 1.0(6) . . . . ?
C12 C11 C16 O1 -179.8(3) . . . . ?
C12 C11 C16 C15 0.9(5) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C15 C16 O1 -179.4(4) . . . . ?
C14 C15 C16 C11 -0.2(7) . . . . ?
C16 C11 C12 C13 -1.4(6) . . . . ?
C17 N3 C25 C20 -1.6(6) . . . . ?
C17 N3 C25 C24 178.9(4) . . . . ?
C17 C18 C19 C20 -0.4(8) . . . . ?
C18 C19 C20 C21 178.2(5) . . . . ?
C18 C19 C20 C25 -1.8(8) . . . . ?
C19 C20 C21 C22 179.4(6) . . . . ?
C19 C20 C25 N3 2.8(7) . . . . ?
C19 C20 C25 C24 -177.6(4) . . . . ?
C20 C21 C22 C23 -0.8(9) . . . . ?
C21 C20 C25 N3 -177.2(4) . . . . ?
C21 C20 C25 C24 2.4(7) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
C22 C23 C24 N4 -179.3(4) . . . . ?
C22 C23 C24 C25 1.4(6) . . . . ?
C23 C24 C25 N3 176.7(4) . . . . ?
C23 C24 C25 C20 -2.9(6) . . . . ?
C24 N4 C26 C27 177.1(3) . . . . ?
C25 N3 C17 C18 -0.8(6) . . . . ?
C25 C20 C21 C22 -0.6(8) . . . . ?
C26 N4 C24 C23 6.9(6) . . . . ?
C26 N4 C24 C25 -173.8(3) . . . . ?
C26 C27 C28 C29 178.1(3) . . . . ?
C26 C27 C32 O2 2.6(6) . . . . ?
C26 C27 C32 C31 -178.3(4) . . . . ?
C27 C28 C29 Cl2 179.8(3) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C28 C27 C32 O2 -178.0(3) . . . . ?
C28 C27 C32 C31 1.1(5) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
C29 C30 C31 C32 -0.3(7) . . . . ?
C30 C31 C32 O2 178.8(4) . . . . ?
C30 C31 C32 C27 -0.4(6) . . . . ?
C32 C27 C28 C29 -1.3(5) . . . . ?

_smtbx_masks_special_details     ?
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 0.500 197.6 58.6 '2 EtOH'
2 -0.500 0.500 1.000 197.6 58.6 '2 EtOH'

_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_nut5_200k_noh2o
_database_code_depnum_ccdc_archive 'CCDC 2175694'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2019-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2, N O3'
_chemical_formula_sum            'C32 H20 Cl2 Fe N5 O5'
_chemical_formula_weight         681.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H20FeCl2N5O5
_chemical_oxdiff_usercomment     Crystal3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.13396(19)
_cell_length_b                   15.36840(17)
_cell_length_c                   14.35516(19)
_cell_angle_alpha                90
_cell_angle_beta                 107.6913(15)
_cell_angle_gamma                90
_cell_volume                     2760.52(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10313
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      69.1670
_cell_measurement_theta_min      2.8830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.630
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -4 -1 0.0430
-1 1 0 0.0611
-3 -5 1 0.0260
4 5 -1 0.0537
0 1 0 0.0463
4 5 1 0.0426
-5 -5 -1 0.0301
-1 5 1 0.0538
5 4 3 0.0369
-5 -4 -3 0.0369
-2 1 -5 0.0505
3 -2 5 0.0237
0 1 5 0.0352
1 5 -4 0.0448

_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.074
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9927 -4.0042 -0.9819 0.1062 -0.0165 0.7056
-0.9982 1.0003 -0.0040 -0.0022 -0.0128 -0.1581
-3.0006 -4.9951 1.0033 -0.5879 -0.1526 0.0774
3.9994 4.9945 -1.0012 0.6596 0.1931 0.0140
0.0006 0.9998 -0.0019 0.0695 0.0278 -0.0667
3.9969 4.9994 0.9985 0.6082 0.4093 0.0505
-4.9957 -4.9989 -1.0006 -0.6799 -0.4499 -0.1420
-0.9970 5.0020 0.9882 0.2499 0.2065 -0.4066
4.9926 4.0040 3.0022 0.5591 0.6382 0.2452
-4.9926 -4.0040 -3.0022 -0.5591 -0.6382 -0.2452
-1.9907 0.9886 -5.0053 0.0545 -0.5938 -0.3409
2.9889 -1.9889 5.0093 -0.0523 0.6065 0.4990
-0.0056 1.0121 4.9974 -0.0589 0.5683 0.0247
1.0068 4.9887 -4.0070 0.5216 -0.2528 -0.3151

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21967
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.296
_diffrn_reflns_theta_min         3.999
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -21.00   0.50    2.50    --  -40.91 -64.00 -46.00  166
  2  ω    -61.00  23.00   0.50    2.50    --  -40.91  64.00  89.00  168
  3  ω    -23.00  61.00   0.50    2.50    --   40.91 -64.00 -46.00  168
  4  ω     21.00 105.00   0.50    2.50    --   40.91  64.00  89.00  168
  5  ω     78.00 157.00   0.50   10.00    --   98.15  64.00  89.00  158
  6  ω     35.00 118.00   0.50   10.00    --   98.15 -64.00 -46.00  166
  7  ω    -97.00 -11.00   0.50    2.50    --  -40.91 138.00 -60.00  172
  8  ω   -105.00 -29.00   0.50    2.50    --  -40.91 -37.00-180.00  152
  9  ω   -105.00 -29.00   0.50    2.50    --  -40.91 -37.00 -30.00  152
 10  ω     15.00 106.00   0.50    2.50    --   40.91  77.00 120.00  182
 11  ω    -27.00  50.00   0.50    2.50    --   40.91 -25.00-180.00  154
 12  ω     29.00 105.00   0.50    2.50    --   40.91  37.00-150.00  152
 13  ω     29.00 105.00   0.50    2.50    --   40.91  37.00 -90.00  152
 14  ω     29.00 105.00   0.50    2.50    --   40.91  37.00 150.00  152
 15  ω     35.00 117.00   0.50   10.00    --   98.15 -59.00-180.00  164
 16  ω     28.00 109.00   0.50   10.00    --   98.15 -96.00 -30.00  162
 17  ω     68.00 157.00   0.50   10.00    --   98.15   8.00-150.00  178
 18  ω     84.00 157.00   0.50   10.00    --   98.15  17.00  60.00  146
 19  ω     80.00 157.00   0.50   10.00    --   98.15  59.00 -30.00  154
 20  ω     33.00 107.00   0.50   10.00    --   98.15 -33.00-180.00  148
 21  ω     81.00 157.00   0.50   10.00    --   98.15  96.00 -30.00  152
 22  ω     81.00 157.00   0.50   10.00    --   98.15  96.00-150.00  152
 23  ω     33.00 107.00   0.50   10.00    --   98.15 -33.00 150.00  148
 24  ω     28.00 109.00   0.50   10.00    --   98.15 -96.00   0.00  162
 25  ω     77.00 157.00   0.50   10.00    --   98.15  68.00  60.00  160
 26  ω     82.00 157.00   0.50   10.00    --   98.15  50.00-150.00  150
 27  ω     82.00 139.00   0.50   10.00    --   98.15  50.00 150.00  114
 28  ω     84.00 125.00   0.50   10.00    --   98.15 117.00   0.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0718394000
_diffrn_orient_matrix_UB_12      0.0693717000
_diffrn_orient_matrix_UB_13      -0.0257520000
_diffrn_orient_matrix_UB_21      0.0403961000
_diffrn_orient_matrix_UB_22      0.0279883000
_diffrn_orient_matrix_UB_23      0.1080865000
_diffrn_orient_matrix_UB_31      0.0914628000
_diffrn_orient_matrix_UB_32      -0.0667158000
_diffrn_orient_matrix_UB_33      0.0185481000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4573
_reflns_number_total             5137
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.089
_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)+(0.0592P)²+0.7521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1044
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C28(H28), C30(H30), C31(H31)
;
_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 0.36860(3) 0.33587(2) 0.58290(2) 0.02609(11) Uani 1 1 d . . . . .
Cl1 Cl -0.06045(5) 0.60515(4) 0.63806(5) 0.04765(17) Uani 1 1 d . . . . .
Cl2 Cl 0.39761(6) 0.39739(5) 0.09334(4) 0.04782(18) Uani 1 1 d . . . . .
O1 O 0.32571(13) 0.45294(10) 0.58004(11) 0.0325(3) Uani 1 1 d . . . . .
O2 O 0.29375(12) 0.31264(10) 0.45215(10) 0.0309(3) Uani 1 1 d . . . . .
N1 N 0.41162(15) 0.21255(12) 0.59458(12) 0.0288(4) Uani 1 1 d . . . . .
N2 N 0.24650(15) 0.29169(12) 0.61859(12) 0.0289(4) Uani 1 1 d . . . . .
N3 N 0.45896(16) 0.35091(12) 0.72015(13) 0.0291(4) Uani 1 1 d . . . . .
N4 N 0.49604(15) 0.37787(11) 0.55488(13) 0.0278(4) Uani 1 1 d . . . . .
C1 C 0.4954(2) 0.17735(15) 0.57642(17) 0.0335(5) Uani 1 1 d . . . . .
H1 H 0.542733 0.213152 0.557562 0.040 Uiso 1 1 calc R . . . .
C2 C 0.5151(2) 0.08709(16) 0.58481(18) 0.0389(5) Uani 1 1 d . . . . .
H2 H 0.575530 0.064349 0.572888 0.047 Uiso 1 1 calc R . . . .
C3 C 0.4456(2) 0.03299(15) 0.61039(16) 0.0368(5) Uani 1 1 d . . . . .
H3 H 0.458887 -0.026499 0.616753 0.044 Uiso 1 1 calc R . . . .
C4 C 0.3533(2) 0.06814(14) 0.62711(15) 0.0322(5) Uani 1 1 d . . . . .
C5 C 0.2738(2) 0.01831(15) 0.65066(16) 0.0362(5) Uani 1 1 d . . . . .
H5 H 0.279590 -0.041986 0.654582 0.043 Uiso 1 1 calc R . . . .
C6 C 0.1885(2) 0.05901(16) 0.66762(16) 0.0375(5) Uani 1 1 d . . . . .
H6 H 0.137193 0.025672 0.683757 0.045 Uiso 1 1 calc R . . . .
C7 C 0.1763(2) 0.15044(15) 0.66126(16) 0.0337(5) Uani 1 1 d . . . . .
H7 H 0.118500 0.176795 0.674594 0.040 Uiso 1 1 calc R . . . .
C8 C 0.25051(19) 0.20023(14) 0.63520(15) 0.0295(5) Uani 1 1 d . . . . .
C9 C 0.33962(19) 0.15962(14) 0.61938(15) 0.0295(5) Uani 1 1 d . . . . .
C10 C 0.16745(19) 0.33812(14) 0.62776(16) 0.0313(5) Uani 1 1 d . . . . .
H10 H 0.112934 0.309277 0.644003 0.038 Uiso 1 1 calc R . . . .
C11 C 0.15818(19) 0.42995(15) 0.61475(15) 0.0317(5) Uani 1 1 d . . . . .
C12 C 0.0664(2) 0.46908(16) 0.62882(16) 0.0353(5) Uani 1 1 d . . . . .
H12 H 0.015510 0.434629 0.644158 0.042 Uiso 1 1 calc R . . . .
C13 C 0.0520(2) 0.55718(16) 0.62001(16) 0.0369(5) Uani 1 1 d . . . . .
C14 C 0.1279(2) 0.60976(15) 0.59722(17) 0.0371(5) Uani 1 1 d . . . . .
H14 H 0.117502 0.669581 0.590806 0.045 Uiso 1 1 calc R . . . .
C15 C 0.2179(2) 0.57305(15) 0.58434(16) 0.0348(5) Uani 1 1 d . . . . .
H15 H 0.268242 0.608882 0.570055 0.042 Uiso 1 1 calc R . . . .
C16 C 0.23626(19) 0.48259(14) 0.59213(15) 0.0304(5) Uani 1 1 d . . . . .
C17 C 0.4334(2) 0.33623(14) 0.80135(17) 0.0349(5) Uani 1 1 d . . . . .
H17 H 0.364788 0.316975 0.796396 0.042 Uiso 1 1 calc R . . . .
C18 C 0.5065(2) 0.34886(16) 0.89422(17) 0.0396(6) Uani 1 1 d . . . . .
H18 H 0.486042 0.338190 0.949777 0.048 Uiso 1 1 calc R . . . .
C19 C 0.6075(2) 0.37677(17) 0.90333(17) 0.0406(6) Uani 1 1 d . . . . .
H19 H 0.656047 0.385468 0.965006 0.049 Uiso 1 1 calc R . . . .
C20 C 0.6383(2) 0.39249(15) 0.81833(17) 0.0355(5) Uani 1 1 d . . . . .
C21 C 0.7414(2) 0.41936(18) 0.81953(18) 0.0436(6) Uani 1 1 d . . . . .
H21 H 0.794258 0.428205 0.878779 0.052 Uiso 1 1 calc R . . . .
C22 C 0.7636(2) 0.43241(19) 0.73315(19) 0.0464(6) Uani 1 1 d . . . . .
H22 H 0.831716 0.450108 0.734507 0.056 Uiso 1 1 calc R . . . .
C23 C 0.6850(2) 0.41952(17) 0.64252(18) 0.0400(6) Uani 1 1 d . . . . .
H23 H 0.701755 0.428627 0.584805 0.048 Uiso 1 1 calc R . . . .
C24 C 0.58374(19) 0.39353(14) 0.63883(16) 0.0307(5) Uani 1 1 d . . . . .
C25 C 0.56034(19) 0.37896(14) 0.72764(16) 0.0306(5) Uani 1 1 d . . . . .
C26 C 0.50168(19) 0.39558(14) 0.46758(16) 0.0301(5) Uani 1 1 d . . . . .
H26 H 0.562638 0.423806 0.463075 0.036 Uiso 1 1 calc R . . . .
C27 C 0.42133(19) 0.37476(14) 0.37916(15) 0.0302(5) Uani 1 1 d . . . . .
C28 C 0.4437(2) 0.39450(15) 0.29045(16) 0.0342(5) Uani 1 1 d . . . . .
H28 H 0.506325 0.423537 0.292124 0.041 Uiso 1 1 calc R . . . .
C29 C 0.3731(2) 0.37081(16) 0.20307(16) 0.0362(5) Uani 1 1 d . . . . .
C30 C 0.2793(2) 0.32610(16) 0.19804(17) 0.0369(5) Uani 1 1 d . . . . .
H30 H 0.233590 0.308619 0.137812 0.044 Uiso 1 1 calc R . . . .
C31 C 0.2547(2) 0.30791(15) 0.28251(16) 0.0349(5) Uani 1 1 d . . . . .
H31 H 0.191195 0.279166 0.278589 0.042 Uiso 1 1 calc R . . . .
C32 C 0.32407(19) 0.33213(14) 0.37537(16) 0.0302(5) Uani 1 1 d . . . . .
O3 O 0.5584(3) 0.17485(18) 0.3521(3) 0.1034(11) Uani 1 1 d . . . . .
O4 O 0.7149(2) 0.21169(16) 0.34796(18) 0.0742(7) Uani 1 1 d . . . . .
O5 O 0.65948(19) 0.25302(14) 0.46735(15) 0.0602(6) Uani 1 1 d . . . . .
N5 N 0.6441(2) 0.21248(14) 0.38852(19) 0.0512(6) 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 1.8821(15) . ?
Fe1 O2 1.8696(15) . ?
Fe1 N1 1.9702(19) . ?
Fe1 N2 1.9478(18) . ?
Fe1 N3 1.9806(19) . ?
Fe1 N4 1.9466(18) . ?
Cl1 C13 1.739(2) . ?
Cl2 C29 1.749(2) . ?
O1 C16 1.320(3) . ?
O2 C32 1.315(3) . ?
N1 C1 1.321(3) . ?
N1 C9 1.374(3) . ?
N2 C8 1.424(3) . ?
N2 C10 1.299(3) . ?
N3 C17 1.327(3) . ?
N3 C25 1.372(3) . ?
N4 C24 1.412(3) . ?
N4 C26 1.306(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.409(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(3) . ?
C4 C5 1.416(3) . ?
C4 C9 1.417(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.414(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(3) . ?
C8 C9 1.404(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.424(3) . ?
C11 C12 1.416(3) . ?
C11 C16 1.419(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(3) . ?
C13 C14 1.398(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.410(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.400(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.363(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.418(3) . ?
C20 C21 1.410(4) . ?
C20 C25 1.406(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.407(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(3) . ?
C24 C25 1.417(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.419(3) . ?
C27 C28 1.424(3) . ?
C27 C32 1.422(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.363(3) . ?
C29 C30 1.393(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.417(3) . ?
O3 N5 1.232(4) . ?
O4 N5 1.238(3) . ?
O5 N5 1.253(3) . ?

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 176.08(7) . . ?
O1 Fe1 N2 94.25(7) . . ?
O1 Fe1 N3 89.71(7) . . ?
O1 Fe1 N4 87.07(7) . . ?
O2 Fe1 O1 95.63(7) . . ?
O2 Fe1 N1 87.22(7) . . ?
O2 Fe1 N2 88.49(7) . . ?
O2 Fe1 N3 173.88(7) . . ?
O2 Fe1 N4 94.51(7) . . ?
N1 Fe1 N3 87.59(7) . . ?
N2 Fe1 N1 83.11(8) . . ?
N2 Fe1 N3 94.09(8) . . ?
N4 Fe1 N1 95.41(8) . . ?
N4 Fe1 N2 176.59(8) . . ?
N4 Fe1 N3 82.76(8) . . ?
C16 O1 Fe1 126.85(14) . . ?
C32 O2 Fe1 126.66(15) . . ?
C1 N1 Fe1 127.70(15) . . ?
C1 N1 C9 119.27(19) . . ?
C9 N1 Fe1 112.92(15) . . ?
C8 N2 Fe1 113.36(14) . . ?
C10 N2 Fe1 125.63(15) . . ?
C10 N2 C8 121.01(19) . . ?
C17 N3 Fe1 128.23(17) . . ?
C17 N3 C25 118.9(2) . . ?
C25 N3 Fe1 112.86(14) . . ?
C24 N4 Fe1 114.19(13) . . ?
C26 N4 Fe1 124.77(16) . . ?
C26 N4 C24 120.93(19) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.9(2) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 124.5(2) . . ?
C3 C4 C9 117.5(2) . . ?
C5 C4 C9 118.0(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.7(2) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 N2 126.9(2) . . ?
C7 C8 C9 119.4(2) . . ?
C9 C8 N2 113.69(19) . . ?
N1 C9 C4 121.8(2) . . ?
N1 C9 C8 116.87(19) . . ?
C8 C9 C4 121.3(2) . . ?
N2 C10 H10 117.6 . . ?
N2 C10 C11 124.8(2) . . ?
C11 C10 H10 117.6 . . ?
C12 C11 C10 116.4(2) . . ?
C12 C11 C16 119.8(2) . . ?
C16 C11 C10 123.8(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 Cl1 120.4(2) . . ?
C12 C13 C14 120.4(2) . . ?
C14 C13 Cl1 119.25(19) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 121.9(2) . . ?
C16 C15 H15 119.0 . . ?
O1 C16 C11 124.6(2) . . ?
O1 C16 C15 117.9(2) . . ?
C15 C16 C11 117.5(2) . . ?
N3 C17 H17 119.0 . . ?
N3 C17 C18 122.0(2) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 124.3(2) . . ?
C25 C20 C19 116.9(2) . . ?
C25 C20 C21 118.8(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
N4 C24 C25 113.4(2) . . ?
C23 C24 N4 127.69(19) . . ?
C23 C24 C25 118.9(2) . . ?
N3 C25 C20 122.4(2) . . ?
N3 C25 C24 116.7(2) . . ?
C20 C25 C24 120.9(2) . . ?
N4 C26 H26 117.7 . . ?
N4 C26 C27 124.6(2) . . ?
C27 C26 H26 117.7 . . ?
C26 C27 C28 116.9(2) . . ?
C26 C27 C32 123.60(19) . . ?
C32 C27 C28 119.4(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 Cl2 120.5(2) . . ?
C28 C29 C30 121.5(2) . . ?
C30 C29 Cl2 118.04(18) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(2) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.3(2) . . ?
C32 C31 H31 119.4 . . ?
O2 C32 C27 124.8(2) . . ?
O2 C32 C31 117.2(2) . . ?
C31 C32 C27 118.07(19) . . ?
O3 N5 O4 121.0(3) . . ?
O3 N5 O5 119.5(3) . . ?
O4 N5 O5 119.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.825
_oxdiff_exptl_absorpt_empirical_full_min 0.535
####################################################################### 
# 
# 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_rdt91-280k
_database_code_depnum_ccdc_archive 'CCDC 2175692'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32 H20 Cl2 Fe N4 O2, 2(N0.5 O1.5), 1[CH3CH2CH2OH]'
_chemical_formula_sum            'C35 H28 Cl2 Fe N5 O6'
_chemical_formula_weight         741.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         C35Cl2FeH28N5O6
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.3217(2)
_cell_length_b                   11.0517(2)
_cell_length_c                   30.1028(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.3700(10)
_cell_angle_gamma                90
_cell_volume                     6427.95(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1730
_cell_measurement_theta_min      2.6990
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.377
_exptl_absorpt_coefficient_mu    5.767
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 5 0.0482
5 -3 -1 0.0781
-5 1 1 0.0974
2 -5 -2 0.0823
-1 0 0 0.1029
0 0 1 0.0244
0 0 -1 0.0262
1 0 0 0.0575
3 2 -5 0.0931
2 0 -5 0.0426
0 4 5 0.0822

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.051
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9924 0.0061 5.0081 0.0904 0.2863 -0.0177
4.9835 -3.0082 -1.0017 -0.4746 -0.1351 -0.3051
-4.9900 1.0065 1.0161 0.3989 0.1420 0.0367
1.9792 -5.0078 -1.9728 -0.3149 -0.1203 -0.6395
-0.9989 0.0010 0.0047 0.0746 0.0192 -0.0204
0.0011 0.0008 0.9997 -0.0117 0.0496 0.0046
-0.0011 -0.0008 -0.9997 0.0117 -0.0496 -0.0046
0.9989 -0.0010 -0.0047 -0.0746 -0.0192 0.0204
2.9978 1.9947 -5.0272 -0.0892 -0.3123 0.3066
1.9924 -0.0061 -5.0081 -0.0904 -0.2863 0.0177
0.0185 4.0075 4.9698 0.0927 0.2341 0.5601

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.637
_diffrn_reflns_theta_min         2.936
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -30.00   0.50   18.00    --  -40.91 -21.00  92.00  160
  2  ω    -51.00  29.00   0.50   18.00    --  -40.91  21.00-100.00  160
  3  ω    -29.00  51.00   0.50   18.00    --   40.91 -21.00  92.00  160
  4  ω     31.00 111.00   0.50   18.00    --   40.91  21.00-100.00  160
  5  ω     86.00 157.00   0.50   74.00    --   96.59  21.00-100.00  142
  6  ω     27.00 107.00   0.50   74.00    --   96.59 -21.00  92.00  160
  7  ω     32.00 109.00   0.50   18.00    --   40.91  25.00  60.00  154
  8  ω    -23.00  61.00   0.50   18.00    --   40.91 -63.00 -90.00  168
  9  ω    -23.00  53.00   0.50   18.00    --   40.91 -37.00  90.00  152
 10  ω     19.00 114.00   0.50   18.00    --   40.91  12.00 120.00  190
 11  ω    -24.00  67.00   0.50   18.00    --   40.91 -77.00  30.00  182
 12  ω     21.00 105.00   0.50   18.00    --   40.91  63.00   0.00  168
 13  ω    -27.00  50.00   0.50   18.00    --   40.91 -25.00-150.00  154
 14  ω     67.00 157.00   0.50   74.00    --   96.59 144.00 120.00  180
 15  ω     34.00 110.00   0.50   74.00    --   96.59 -42.00 150.00  152
 16  ω     26.00 110.00   0.50   74.00    --   96.59 -17.00-150.00  168
 17  ω     31.00 124.00   0.50   74.00    --   96.59 -86.00-120.00  186
 18  ω     32.00 109.00   0.50   74.00    --   96.59-117.00  60.00  154
 19  ω     33.00 118.00   0.50   74.00    --   96.59 -68.00 -30.00  170
 20  ω     83.00 157.00   0.50   74.00    --   96.59  17.00 150.00  148
 21  ω     31.00 106.00   0.50   74.00    --   96.59 -33.00-120.00  150
 22  ω     33.00 118.00   0.50   74.00    --   96.59 -68.00 150.00  170
 23  ω     27.00 105.00   0.50   74.00    --   96.59 -96.00  90.00  156
 24  ω   -104.00 -21.00   0.50   18.00    --  -40.91 -63.00 -30.00  166
 25  ω     21.00 105.00   0.50   18.00    --   40.91  63.00  90.00  168
 26  ω     21.00 105.00   0.50   18.00    --   40.91  63.00-120.00  168
 27  ω     21.00 105.00   0.50   18.00    --   40.91  63.00-180.00  168
 28  ω     21.00 105.00   0.50   18.00    --   40.91  63.00 150.00  168
 29  ω     21.00 105.00   0.50   18.00    --   40.91  63.00 -60.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0746542000
_diffrn_orient_matrix_UB_12      0.0379803000
_diffrn_orient_matrix_UB_13      -0.0117020000
_diffrn_orient_matrix_UB_21      -0.0189615000
_diffrn_orient_matrix_UB_22      -0.0030256000
_diffrn_orient_matrix_UB_23      0.0496230000
_diffrn_orient_matrix_UB_31      0.0206150000
_diffrn_orient_matrix_UB_32      0.1340707000
_diffrn_orient_matrix_UB_33      0.0045058000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5123
_reflns_number_total             5880
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5880
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1084P)²+5.2285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N6-O5
 1.23 with sigma of 0.02
 N6-O6
 1.23 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O3, N5, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6, N6, O5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: O4(0.5) O6(0.5)
5.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)
;
_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 0.48875(2) 0.67242(4) 0.59843(2) 0.05220(18) Uani 1 1 d . . . . .
Cl1 Cl 0.74200(6) 0.20478(11) 0.56707(5) 0.1084(4) Uani 1 1 d . . . . .
Cl2 Cl 0.19522(5) 0.36076(10) 0.68921(4) 0.0870(3) Uani 1 1 d . . . . .
O1 O 0.53426(12) 0.5488(2) 0.62870(8) 0.0649(6) Uani 1 1 d . . . . .
O2 O 0.41343(11) 0.5762(2) 0.58052(7) 0.0610(5) Uani 1 1 d . . . . .
N1 N 0.44680(13) 0.8079(2) 0.56442(10) 0.0586(6) Uani 1 1 d . . . . .
N2 N 0.53175(13) 0.6381(2) 0.54157(9) 0.0561(6) Uani 1 1 d . . . . .
N3 N 0.56122(12) 0.7890(2) 0.61875(10) 0.0572(6) Uani 1 1 d . . . . .
N4 N 0.44773(12) 0.7147(2) 0.65587(9) 0.0553(6) Uani 1 1 d . . . . .
C1 C 0.40231(16) 0.8925(3) 0.57867(14) 0.0670(9) Uani 1 1 d . . . . .
H1 H 0.390723 0.894066 0.608606 0.080 Uiso 1 1 calc R U . . .
C2 C 0.37274(19) 0.9783(4) 0.55016(16) 0.0773(10) Uani 1 1 d . . . . .
H2 H 0.342251 1.035806 0.561277 0.093 Uiso 1 1 calc R U . . .
C3 C 0.3885(2) 0.9779(4) 0.50630(16) 0.0791(11) Uani 1 1 d . . . . .
H3 H 0.368788 1.034681 0.487276 0.095 Uiso 1 1 calc R U . . .
C4 C 0.43528(17) 0.8902(3) 0.48960(13) 0.0661(9) Uani 1 1 d . . . . .
C5 C 0.4553(2) 0.8807(4) 0.44470(14) 0.0792(11) Uani 1 1 d . . . . .
H5 H 0.437162 0.933991 0.423722 0.095 Uiso 1 1 calc R U . . .
C6 C 0.5008(2) 0.7940(4) 0.43212(14) 0.0790(10) Uani 1 1 d . . . . .
H6 H 0.514061 0.789658 0.402528 0.095 Uiso 1 1 calc R U . . .
C7 C 0.52823(19) 0.7110(4) 0.46257(13) 0.0726(9) Uani 1 1 d . . . . .
H7 H 0.559231 0.652179 0.453094 0.087 Uiso 1 1 calc R U . . .
C8 C 0.50952(15) 0.7163(3) 0.50622(12) 0.0580(7) Uani 1 1 d . . . . .
C9 C 0.46330(15) 0.8061(3) 0.52015(12) 0.0569(7) Uani 1 1 d . . . . .
C10 C 0.57494(16) 0.5522(3) 0.53481(12) 0.0611(8) Uani 1 1 d . . . . .
H10 H 0.590063 0.541505 0.505813 0.073 Uiso 1 1 calc R U . . .
C11 C 0.60168(16) 0.4726(3) 0.56709(12) 0.0604(8) Uani 1 1 d . . . . .
C12 C 0.65177(18) 0.3873(3) 0.55355(14) 0.0724(9) Uani 1 1 d . . . . .
H12 H 0.665281 0.384123 0.523976 0.087 Uiso 1 1 calc R U . . .
C13 C 0.6808(2) 0.3085(3) 0.58412(17) 0.0774(11) Uani 1 1 d . . . . .
C14 C 0.6599(2) 0.3114(3) 0.62831(17) 0.0793(11) Uani 1 1 d . . . . .
H14 H 0.679899 0.257978 0.648533 0.095 Uiso 1 1 calc R U . . .
C15 C 0.6107(2) 0.3910(3) 0.64259(14) 0.0744(10) Uani 1 1 d . . . . .
H15 H 0.597099 0.390335 0.672169 0.089 Uiso 1 1 calc R U . . .
C16 C 0.58029(17) 0.4744(3) 0.61264(12) 0.0625(8) Uani 1 1 d . . . . .
C17 C 0.61878(16) 0.8192(3) 0.59794(14) 0.0640(8) Uani 1 1 d . . . . .
H17 H 0.629119 0.782922 0.570904 0.077 Uiso 1 1 calc R U . . .
C18 C 0.66481(17) 0.9056(3) 0.61608(15) 0.0726(10) Uani 1 1 d . . . . .
H18 H 0.705622 0.923839 0.601302 0.087 Uiso 1 1 calc R U . . .
C19 C 0.65017(19) 0.9617(3) 0.65453(16) 0.0771(11) Uani 1 1 d . . . . .
H19 H 0.680237 1.019761 0.665940 0.093 Uiso 1 1 calc R U . . .
C20 C 0.58893(18) 0.9321(3) 0.67753(14) 0.0702(9) Uani 1 1 d . . . . .
C21 C 0.5678(2) 0.9847(4) 0.71789(16) 0.0894(13) Uani 1 1 d . . . . .
H21 H 0.594715 1.045209 0.730793 0.107 Uiso 1 1 calc R U . . .
C22 C 0.5087(2) 0.9483(4) 0.73825(16) 0.0926(13) Uani 1 1 d . . . . .
H22 H 0.496301 0.983371 0.765125 0.111 Uiso 1 1 calc R U . . .
C23 C 0.4661(2) 0.8586(4) 0.71936(14) 0.0793(10) Uani 1 1 d . . . . .
H23 H 0.425688 0.835185 0.733651 0.095 Uiso 1 1 calc R U . . .
C24 C 0.48416(17) 0.8055(3) 0.67964(12) 0.0620(8) Uani 1 1 d . . . . .
C25 C 0.54615(17) 0.8426(3) 0.65842(12) 0.0599(8) Uani 1 1 d . . . . .
C26 C 0.39536(16) 0.6594(3) 0.67322(11) 0.0556(7) Uani 1 1 d . . . . .
H26 H 0.383154 0.680390 0.702041 0.067 Uiso 1 1 calc R U . . .
C27 C 0.35508(15) 0.5689(3) 0.65159(11) 0.0561(7) Uani 1 1 d . . . . .
C28 C 0.30161(17) 0.5153(3) 0.67663(12) 0.0629(8) Uani 1 1 d . . . . .
H28 H 0.295303 0.538039 0.706071 0.075 Uiso 1 1 calc R U . . .
C29 C 0.25907(16) 0.4303(3) 0.65792(12) 0.0652(8) Uani 1 1 d . . . . .
C30 C 0.26612(18) 0.3994(4) 0.61337(13) 0.0720(9) Uani 1 1 d . . . . .
H30 H 0.236116 0.343357 0.600585 0.086 Uiso 1 1 calc R U . . .
C31 C 0.31710(17) 0.4512(3) 0.58820(13) 0.0683(9) Uani 1 1 d . . . . .
H31 H 0.320480 0.430736 0.558322 0.082 Uiso 1 1 calc R U . . .
C32 C 0.36442(16) 0.5346(3) 0.60650(11) 0.0584(7) Uani 1 1 d . . . . .
O3 O 0.6974(2) 0.7068(5) 0.51096(17) 0.1500(18) Uani 1 1 d . . . . .
O4 O 0.7487(6) 0.8444(9) 0.5252(4) 0.170(4) Uani 0.5 1 d . . P . .
N5 N 0.750000 0.7583(5) 0.500000 0.0827(12) Uani 1 2 d S T P . .
O5 O 0.3049(3) 0.7311(7) 0.76235(19) 0.185(2) Uani 1 1 d D . . . .
O6 O 0.2743(7) 0.8349(9) 0.7225(5) 0.172(3) Uani 0.5 1 d D . P . .
N6 N 0.250000 0.750000 0.750000 0.1151(19) Uani 1 2 d DS . 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 1.860(2) . ?
Fe1 O2 1.879(2) . ?
Fe1 N1 1.984(3) . ?
Fe1 N2 1.945(3) . ?
Fe1 N3 1.996(3) . ?
Fe1 N4 1.963(3) . ?
Cl1 C13 1.728(4) . ?
Cl2 C29 1.736(3) . ?
O1 C16 1.306(4) . ?
O2 C32 1.315(4) . ?
N1 C1 1.342(4) . ?
N1 C9 1.372(5) . ?
N2 C8 1.435(4) . ?
N2 C10 1.280(4) . ?
N3 C17 1.323(4) . ?
N3 C25 1.366(5) . ?
N4 C24 1.417(4) . ?
N4 C26 1.295(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.399(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.357(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.419(6) . ?
C4 C5 1.412(6) . ?
C4 C9 1.413(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.356(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(5) . ?
C8 C9 1.401(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.407(5) . ?
C11 C12 1.413(5) . ?
C11 C16 1.435(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(6) . ?
C13 C14 1.393(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.414(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.412(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.345(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.413(6) . ?
C20 C21 1.410(6) . ?
C20 C25 1.409(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.407(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(5) . ?
C24 C25 1.421(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.422(4) . ?
C27 C28 1.413(5) . ?
C27 C32 1.422(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(5) . ?
C29 C30 1.391(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.408(4) . ?
O3 N5 1.213(5) . ?
O4 O4 1.52(2) 2_656 ?
O4 N5 1.217(9) . ?
N5 O3 1.213(5) 2_656 ?
N5 O4 1.217(9) 2_656 ?
O5 O6 1.759(12) 7_566 ?
O5 O6 1.759(14) . ?
O5 N6 1.142(5) . ?
O6 O5 1.759(12) 7_566 ?
O6 N6 1.338(11) . ?
N6 O5 1.142(5) 7_566 ?
N6 O6 1.338(11) 7_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 95.02(11) . . ?
O1 Fe1 N1 175.86(11) . . ?
O1 Fe1 N2 94.85(11) . . ?
O1 Fe1 N3 89.73(11) . . ?
O1 Fe1 N4 86.29(11) . . ?
O2 Fe1 N1 88.06(10) . . ?
O2 Fe1 N2 88.36(10) . . ?
O2 Fe1 N3 173.72(10) . . ?
O2 Fe1 N4 94.07(10) . . ?
N1 Fe1 N3 87.40(11) . . ?
N2 Fe1 N1 82.46(11) . . ?
N2 Fe1 N3 95.33(11) . . ?
N2 Fe1 N4 177.22(11) . . ?
N4 Fe1 N1 96.26(12) . . ?
N4 Fe1 N3 82.12(11) . . ?
C16 O1 Fe1 127.0(2) . . ?
C32 O2 Fe1 125.9(2) . . ?
C1 N1 Fe1 128.4(3) . . ?
C1 N1 C9 118.3(3) . . ?
C9 N1 Fe1 113.2(2) . . ?
C8 N2 Fe1 114.0(2) . . ?
C10 N2 Fe1 124.5(2) . . ?
C10 N2 C8 121.4(3) . . ?
C17 N3 Fe1 127.5(3) . . ?
C17 N3 C25 119.3(3) . . ?
C25 N3 Fe1 113.3(2) . . ?
C24 N4 Fe1 114.3(2) . . ?
C26 N4 Fe1 124.3(2) . . ?
C26 N4 C24 121.2(3) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(4) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 124.6(4) . . ?
C5 C4 C9 117.9(3) . . ?
C9 C4 C3 117.4(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 N2 127.4(3) . . ?
C7 C8 C9 119.4(3) . . ?
C9 C8 N2 113.2(3) . . ?
N1 C9 C4 122.2(3) . . ?
N1 C9 C8 116.9(3) . . ?
C8 C9 C4 120.9(3) . . ?
N2 C10 H10 116.9 . . ?
N2 C10 C11 126.2(3) . . ?
C11 C10 H10 116.9 . . ?
C10 C11 C12 117.9(3) . . ?
C10 C11 C16 123.0(3) . . ?
C12 C11 C16 119.1(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 Cl1 119.7(4) . . ?
C12 C13 C14 120.2(4) . . ?
C14 C13 Cl1 120.1(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
O1 C16 C11 124.3(3) . . ?
O1 C16 C15 117.1(3) . . ?
C15 C16 C11 118.6(3) . . ?
N3 C17 H17 119.4 . . ?
N3 C17 C18 121.1(4) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 125.1(3) . . ?
C25 C20 C19 116.9(4) . . ?
C25 C20 C21 118.0(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
N4 C24 C25 113.2(3) . . ?
C23 C24 N4 127.7(3) . . ?
C23 C24 C25 119.1(3) . . ?
N3 C25 C20 122.2(3) . . ?
N3 C25 C24 116.9(3) . . ?
C20 C25 C24 120.8(3) . . ?
N4 C26 H26 117.5 . . ?
N4 C26 C27 125.0(3) . . ?
C27 C26 H26 117.5 . . ?
C26 C27 C32 123.5(3) . . ?
C28 C27 C26 116.8(3) . . ?
C28 C27 C32 119.7(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 Cl2 120.5(3) . . ?
C28 C29 C30 120.2(3) . . ?
C30 C29 Cl2 119.3(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.6(3) . . ?
C32 C31 H31 119.2 . . ?
O2 C32 C27 124.8(3) . . ?
O2 C32 C31 117.7(3) . . ?
C31 C32 C27 117.5(3) . . ?
N5 O4 O4 51.4(6) . 2_656 ?
O3 N5 O3 124.1(7) . 2_656 ?
O3 N5 O4 123.8(6) . 2_656 ?
O3 N5 O4 123.8(6) 2_656 . ?
O3 N5 O4 100.2(6) . . ?
O3 N5 O4 100.2(6) 2_656 2_656 ?
O4 N5 O4 77.1(13) . 2_656 ?
O6 O5 O6 99.1(6) 7_566 . ?
N6 O5 O6 49.5(4) . . ?
N6 O5 O6 49.5(5) . 7_566 ?
O5 O6 O5 80.9(6) 7_566 . ?
N6 O6 O5 40.5(4) . 7_566 ?
N6 O6 O5 40.5(4) . . ?
O5 N6 O5 180.0(8) 7_566 . ?
O5 N6 O6 90.0(7) . 7_566 ?
O5 N6 O6 90.0(7) . . ?
O5 N6 O6 90.0(7) 7_566 . ?
O5 N6 O6 90.0(7) 7_566 7_566 ?
O6 N6 O6 180.0 . 7_566 ?

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 -2.9(5) . . . . ?
Fe1 O1 C16 C15 176.9(2) . . . . ?
Fe1 O2 C32 C27 8.9(4) . . . . ?
Fe1 O2 C32 C31 -172.0(2) . . . . ?
Fe1 N1 C1 C2 -175.3(3) . . . . ?
Fe1 N1 C9 C4 176.0(2) . . . . ?
Fe1 N1 C9 C8 -3.8(3) . . . . ?
Fe1 N2 C8 C7 -177.0(3) . . . . ?
Fe1 N2 C8 C9 2.8(3) . . . . ?
Fe1 N2 C10 C11 -3.7(5) . . . . ?
Fe1 N3 C17 C18 178.6(2) . . . . ?
Fe1 N3 C25 C20 -176.8(3) . . . . ?
Fe1 N3 C25 C24 2.2(4) . . . . ?
Fe1 N4 C24 C23 176.0(3) . . . . ?
Fe1 N4 C24 C25 -4.0(4) . . . . ?
Fe1 N4 C26 C27 -7.1(4) . . . . ?
Cl1 C13 C14 C15 -178.8(3) . . . . ?
Cl2 C29 C30 C31 -178.6(3) . . . . ?
O1 Fe1 O2 C32 71.2(3) . . . . ?
O2 Fe1 O1 C16 90.9(3) . . . . ?
N1 Fe1 O2 C32 -111.5(3) . . . . ?
N1 C1 C2 C3 0.3(6) . . . . ?
N2 Fe1 O1 C16 2.1(3) . . . . ?
N2 Fe1 O2 C32 166.0(3) . . . . ?
N2 C8 C9 N1 0.8(4) . . . . ?
N2 C8 C9 C4 -179.1(3) . . . . ?
N2 C10 C11 C12 -176.8(3) . . . . ?
N2 C10 C11 C16 3.3(5) . . . . ?
N3 Fe1 O1 C16 -93.2(3) . . . . ?
N3 C17 C18 C19 -1.8(5) . . . . ?
N4 Fe1 O1 C16 -175.3(3) . . . . ?
N4 Fe1 O2 C32 -15.4(3) . . . . ?
N4 C24 C25 N3 1.1(4) . . . . ?
N4 C24 C25 C20 -179.9(3) . . . . ?
N4 C26 C27 C28 177.5(3) . . . . ?
N4 C26 C27 C32 -5.0(5) . . . . ?
C1 N1 C9 C4 0.3(4) . . . . ?
C1 N1 C9 C8 -179.6(3) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 179.7(4) . . . . ?
C2 C3 C4 C9 0.2(5) . . . . ?
C3 C4 C5 C6 179.5(4) . . . . ?
C3 C4 C9 N1 -0.2(5) . . . . ?
C3 C4 C9 C8 179.6(3) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
C5 C4 C9 N1 -179.8(3) . . . . ?
C5 C4 C9 C8 0.1(5) . . . . ?
C5 C6 C7 C8 -0.3(6) . . . . ?
C6 C7 C8 N2 179.1(3) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C7 C8 C9 N1 -179.4(3) . . . . ?
C7 C8 C9 C4 0.7(5) . . . . ?
C8 N2 C10 C11 178.1(3) . . . . ?
C9 N1 C1 C2 -0.3(5) . . . . ?
C9 C4 C5 C6 -1.0(5) . . . . ?
C10 N2 C8 C7 1.4(5) . . . . ?
C10 N2 C8 C9 -178.8(3) . . . . ?
C10 C11 C12 C13 178.7(3) . . . . ?
C10 C11 C16 O1 0.2(5) . . . . ?
C10 C11 C16 C15 -179.6(3) . . . . ?
C11 C12 C13 Cl1 -180.0(3) . . . . ?
C11 C12 C13 C14 1.1(6) . . . . ?
C12 C11 C16 O1 -179.7(3) . . . . ?
C12 C11 C16 C15 0.5(5) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C14 C15 C16 O1 -179.2(3) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
C16 C11 C12 C13 -1.4(5) . . . . ?
C17 N3 C25 C20 1.9(5) . . . . ?
C17 N3 C25 C24 -179.1(3) . . . . ?
C17 C18 C19 C20 1.4(5) . . . . ?
C18 C19 C20 C21 -179.7(4) . . . . ?
C18 C19 C20 C25 0.5(5) . . . . ?
C19 C20 C21 C22 -178.4(4) . . . . ?
C19 C20 C25 N3 -2.2(5) . . . . ?
C19 C20 C25 C24 178.9(3) . . . . ?
C20 C21 C22 C23 -1.1(7) . . . . ?
C21 C20 C25 N3 178.0(3) . . . . ?
C21 C20 C25 C24 -0.9(5) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C22 C23 C24 N4 -179.8(4) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 N3 -178.8(3) . . . . ?
C23 C24 C25 C20 0.2(5) . . . . ?
C24 N4 C26 C27 178.8(3) . . . . ?
C25 N3 C17 C18 0.1(5) . . . . ?
C25 C20 C21 C22 1.4(6) . . . . ?
C26 N4 C24 C23 -9.3(6) . . . . ?
C26 N4 C24 C25 170.7(3) . . . . ?
C26 C27 C28 C29 178.0(3) . . . . ?
C26 C27 C32 O2 4.4(5) . . . . ?
C26 C27 C32 C31 -174.7(3) . . . . ?
C27 C28 C29 Cl2 177.9(3) . . . . ?
C27 C28 C29 C30 -2.8(5) . . . . ?
C28 C27 C32 O2 -178.2(3) . . . . ?
C28 C27 C32 C31 2.8(5) . . . . ?
C28 C29 C30 C31 2.0(6) . . . . ?
C29 C30 C31 C32 1.3(6) . . . . ?
C30 C31 C32 O2 177.3(3) . . . . ?
C30 C31 C32 C27 -3.6(5) . . . . ?
C32 C27 C28 C29 0.3(5) . . . . ?
O4 O4 N5 O3 93.7(9) 2_656 . . 2_656 ?
O4 O4 N5 O3 -122.7(7) 2_656 . . . ?
O5 O6 N6 O5 179.996(3) 7_566 . . . ?
O5 O6 N6 O5 180.004(3) . . . 7_566 ?
O6 O5 O6 O5 -0.002(1) 7_566 . . 7_566 ?
O6 O5 O6 N6 0.000(2) 7_566 . . . ?
O6 O5 N6 O6 180.000(2) 7_566 . . . ?
O6 O5 N6 O6 180.000(3) . . . 7_566 ?
N6 O5 O6 O5 -0.002(2) . . . 7_566 ?

_smtbx_masks_special_details     ?
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 0.115 0.171 0.318 117.5 34.0 '1 CH3CH2CH2OH'
2 -0.115 -0.171 0.682 117.5 35.5 '1 CH3CH2CH2OH'
3 0.115 0.329 0.818 117.5 34.0 '1 CH3CH2CH2OH'
4 -0.115 0.671 0.182 117.5 35.6 '1 CH3CH2CH2OH'
5 0.385 0.171 0.682 117.5 35.6 '1 CH3CH2CH2OH'
6 0.385 0.329 0.182 117.5 35.5 '1 CH3CH2CH2OH'
7 0.615 0.671 0.818 117.5 34.0 '1 CH3CH2CH2OH'
8 0.615 0.829 0.318 117.5 34.0 '1 CH3CH2CH2OH'

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.114
_oxdiff_exptl_absorpt_empirical_full_min 0.474
