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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_uh105-150k-new
_database_code_depnum_ccdc_archive 'CCDC 2259253'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-05-20 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C32 H38 Fe N4 O2, C H2 Cl2'
_chemical_formula_sum            'C33 H40 Cl2 Fe I N4 O2'
_chemical_formula_weight         778.34
_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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.17020(10)
_cell_length_b                   12.64770(10)
_cell_length_c                   23.5283(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.2150(10)
_cell_angle_gamma                90
_cell_volume                     3321.53(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14567
_cell_measurement_temperature    150.0(5)
_cell_measurement_theta_max      68.2810
_cell_measurement_theta_min      3.4330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.702
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.133
_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    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 -1 0.0505
2 -5 0 0.1486
-5 5 -1 0.1141
-1 0 5 0.0594
1 0 -5 0.0636
1 -5 -5 0.1351
-1 2 5 0.0977
0 5 1 0.1860
5 0 2 0.0205

_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.077
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23172
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.407
_diffrn_reflns_theta_min         3.760
_diffrn_ambient_temperature      150.0(5)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -11.00   0.50    0.45    --  -40.91  -8.00 117.00  210
  2  ω    -34.00  71.00   0.50    0.45    --   40.91  -8.00 117.00  210
  3  ω     11.00 116.00   0.50    0.45    --   40.91   8.00 -67.00  210
  4  ω     67.00 157.00   0.50    1.80    --   96.59   8.00 -67.00  180
  5  ω     22.00 127.00   0.50    1.80    --   96.59  -8.00 117.00  210
  6  ω    -97.00 -14.00   0.50    0.45    --  -40.91 138.00-120.00  166
  7  ω    -66.00  24.00   0.50    0.45    --  -40.91  77.00 -90.00  180
  8  ω    -71.00  34.00   0.50    0.45    --  -40.91   8.00 -67.00  210
  9  ω    -23.00  53.00   0.50    0.45    --   40.91 -37.00 120.00  152
 10  ω    -23.00  53.00   0.50    0.45    --   40.91 -37.00-120.00  152
 11  ω     21.00 105.00   0.50    0.45    --   40.91  63.00-180.00  168
 12  ω     14.00  97.00   0.50    0.45    --   40.91-138.00 -60.00  166
 13  ω    -22.00  57.00   0.50    0.45    --   40.91 -50.00  30.00  158
 14  ω     32.00 109.00   0.50    1.80    --   96.59-117.00  60.00  154
 15  ω     83.00 157.00   0.50    1.80    --   96.59  77.00-120.00  148
 16  ω     33.00 109.00   0.50    1.80    --   96.59-117.00 -90.00  152
 17  ω     35.00 108.00   0.50    1.80    --   96.59 -42.00-120.00  146
 18  ω     38.00  63.00   0.50    1.80    --   96.59-144.00 120.00   50
 19  ω     95.00 149.00   0.50    1.80    --   96.59  96.00 -90.00  108
 20  ω     85.00 110.00   0.50    1.80    --   96.59 -17.00 -90.00   50
 21  ω    112.00 155.00   0.50    1.80    --   96.59  25.00 -30.00   86
 22  ω     42.00  80.00   0.50    1.80    --   96.59 -17.00 -90.00   76
 23  ω     76.00 126.00   0.50    1.80    --   96.59-144.00 120.00  100
 24  ω     48.00 109.00   0.50    1.80    --   96.59 -68.00  90.00  122
 25  ω     43.00 109.00   0.50    1.80    --   96.59 -50.00 150.00  132
 26  ω     34.00 117.00   0.50    1.80    --   96.59 -86.00 -90.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5459
_reflns_number_total             6065
_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         2.056
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0989P)²+3.2554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1554
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N4(H4), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C12(H12A,
 H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C2(H2A),
  C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11)
2.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.88554(3) 0.58048(2) 0.63671(2) 0.03477(14) Uani 1 1 d . . . . .
Fe1 Fe 0.67992(6) 0.28662(5) 0.71255(3) 0.02112(18) Uani 1 1 d . . . . .
O2 O 0.6340(3) 0.1570(2) 0.67902(12) 0.0255(6) Uani 1 1 d . . . . .
O1 O 0.5657(3) 0.2779(2) 0.76955(13) 0.0253(6) Uani 1 1 d . . . . .
N3 N 0.5633(3) 0.3642(3) 0.66686(15) 0.0243(7) Uani 1 1 d . . . . .
N4 N 0.7257(3) 0.4338(3) 0.74353(16) 0.0261(8) Uani 1 1 d . . . . .
H4 H 0.785914 0.463714 0.717609 0.031 Uiso 1 1 calc R U . . .
N1 N 0.7961(3) 0.2082(3) 0.75809(15) 0.0251(8) Uani 1 1 d . . . . .
N2 N 0.8162(3) 0.3032(3) 0.65720(15) 0.0259(8) Uani 1 1 d . . . . .
H2 H 0.817519 0.379164 0.645402 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5489(4) 0.1401(3) 0.63995(17) 0.0243(9) Uani 1 1 d . . . . .
C18 C 0.5383(4) 0.0334(3) 0.6197(2) 0.0295(10) Uani 1 1 d . . . . .
H18 H 0.588081 -0.019782 0.636618 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4592(4) 0.0066(4) 0.5771(2) 0.0318(10) Uani 1 1 d . . . . .
H19 H 0.456051 -0.064544 0.564235 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3812(5) 0.0821(4) 0.5514(2) 0.0324(11) Uani 1 1 d . . . . .
C21 C 0.2997(5) 0.0546(5) 0.5058(2) 0.0375(11) Uani 1 1 d . . . . .
H21 H 0.299033 -0.015939 0.491904 0.045 Uiso 1 1 calc R U . . .
C22 C 0.2226(5) 0.1263(5) 0.4816(2) 0.0394(12) Uani 1 1 d . . . . .
H22 H 0.169909 0.106505 0.450829 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2220(4) 0.2291(4) 0.5026(2) 0.0370(11) Uani 1 1 d . . . . .
H23 H 0.167120 0.279079 0.486419 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2995(4) 0.2597(4) 0.5463(2) 0.0320(10) Uani 1 1 d . . . . .
H24 H 0.296576 0.330295 0.560022 0.038 Uiso 1 1 calc R U . . .
C25 C 0.3838(4) 0.1881(4) 0.57144(18) 0.0261(9) Uani 1 1 d . . . . .
C26 C 0.4719(4) 0.2174(3) 0.61556(18) 0.0232(8) Uani 1 1 d . . . . .
C27 C 0.4845(4) 0.3265(3) 0.63114(17) 0.0235(9) Uani 1 1 d . . . . .
H27 H 0.429814 0.375120 0.613557 0.028 Uiso 1 1 calc R U . . .
C28 C 0.5656(4) 0.4797(3) 0.67599(19) 0.0274(9) Uani 1 1 d . . . . .
H28A H 0.483758 0.509223 0.671368 0.033 Uiso 1 1 calc R U . . .
H28B H 0.616997 0.514135 0.648052 0.033 Uiso 1 1 calc R U . . .
C29 C 0.6153(4) 0.4988(4) 0.73578(19) 0.0283(9) Uani 1 1 d . . . . .
H29A H 0.634440 0.574612 0.741283 0.034 Uiso 1 1 calc R U . . .
H29B H 0.555821 0.477966 0.763824 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7801(4) 0.4379(4) 0.80191(19) 0.0303(10) Uani 1 1 d . . . . .
H30A H 0.852935 0.393282 0.803289 0.036 Uiso 1 1 calc R U . . .
H30B H 0.722985 0.406758 0.828362 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8139(5) 0.5478(4) 0.8230(2) 0.0389(11) Uani 1 1 d . . . . .
H31A H 0.740709 0.588191 0.831315 0.047 Uiso 1 1 calc R U . . .
H31B H 0.856887 0.586195 0.793274 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8943(5) 0.5378(5) 0.8769(2) 0.0485(14) Uani 1 1 d . . . . .
H32A H 0.856131 0.491011 0.904036 0.073 Uiso 1 1 calc R U . . .
H32B H 0.906290 0.607808 0.894085 0.073 Uiso 1 1 calc R U . . .
H32C H 0.971966 0.508243 0.867165 0.073 Uiso 1 1 calc R U . . .
C1 C 0.5779(4) 0.2332(3) 0.81991(18) 0.0241(9) Uani 1 1 d . . . . .
C2 C 0.4772(4) 0.2430(3) 0.8553(2) 0.0279(9) Uani 1 1 d . . . . .
H2A H 0.406817 0.277220 0.840775 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4799(4) 0.2048(4) 0.9090(2) 0.0306(10) Uani 1 1 d . . . . .
H3 H 0.412301 0.215132 0.931716 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5811(4) 0.1493(4) 0.9325(2) 0.0294(10) Uani 1 1 d . . . . .
C5 C 0.5819(5) 0.1082(4) 0.9876(2) 0.0347(11) Uani 1 1 d . . . . .
H5 H 0.514861 0.120278 1.010401 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6771(5) 0.0507(4) 1.0098(2) 0.0371(11) Uani 1 1 d . . . . .
H6 H 0.676233 0.022498 1.047253 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7757(5) 0.0349(4) 0.9755(2) 0.0346(10) Uani 1 1 d . . . . .
H7 H 0.841811 -0.005369 0.990037 0.042 Uiso 1 1 calc R U . . .
C8 C 0.7792(4) 0.0758(3) 0.9219(2) 0.0298(10) Uani 1 1 d . . . . .
H8 H 0.847971 0.064197 0.900238 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6823(4) 0.1351(3) 0.89794(18) 0.0252(9) Uani 1 1 d . . . . .
C10 C 0.6799(4) 0.1797(3) 0.84105(18) 0.0236(8) Uani 1 1 d . . . . .
C11 C 0.7842(4) 0.1698(3) 0.80770(18) 0.0247(9) Uani 1 1 d . . . . .
H11 H 0.850008 0.131335 0.823958 0.030 Uiso 1 1 calc R U . . .
C12 C 0.9087(4) 0.1883(4) 0.72908(19) 0.0316(10) Uani 1 1 d . . . . .
H12A H 0.902000 0.122715 0.706173 0.038 Uiso 1 1 calc R U . . .
H12B H 0.976132 0.180197 0.757299 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9296(4) 0.2827(4) 0.69094(19) 0.0302(10) Uani 1 1 d . . . . .
H13A H 0.951863 0.345379 0.714208 0.036 Uiso 1 1 calc R U . . .
H13B H 0.995515 0.267511 0.665195 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8084(4) 0.2386(4) 0.60403(18) 0.0266(9) Uani 1 1 d . . . . .
H14A H 0.727422 0.247317 0.585979 0.032 Uiso 1 1 calc R U . . .
H14B H 0.818240 0.163110 0.614272 0.032 Uiso 1 1 calc R U . . .
C15 C 0.9017(4) 0.2677(4) 0.56064(19) 0.0294(10) Uani 1 1 d . . . . .
H15A H 0.896192 0.344128 0.551872 0.035 Uiso 1 1 calc R U . . .
H15B H 0.983061 0.253211 0.577004 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8813(5) 0.2037(4) 0.5059(2) 0.0388(11) Uani 1 1 d . . . . .
H16A H 0.893552 0.128426 0.514024 0.058 Uiso 1 1 calc R U . . .
H16B H 0.937955 0.226836 0.477635 0.058 Uiso 1 1 calc R U . . .
H16C H 0.799155 0.214940 0.490888 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.18124(17) 0.38155(17) 0.80812(7) 0.0693(5) Uani 1 1 d . . . . .
Cl2 Cl 0.22292(15) 0.39421(16) 0.68674(7) 0.0619(4) Uani 1 1 d . . . . .
C33 C 0.2839(6) 0.4179(5) 0.7565(3) 0.0567(17) Uani 1 1 d . . . . .
H33A H 0.358729 0.376835 0.762520 0.068 Uiso 1 1 calc R U . . .
H33B H 0.303784 0.493879 0.760799 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.882(3) . ?
Fe1 O1 1.890(3) . ?
Fe1 N3 1.926(4) . ?
Fe1 N4 2.056(4) . ?
Fe1 N1 1.926(4) . ?
Fe1 N2 2.052(4) . ?
O2 C17 1.314(5) . ?
O1 C1 1.315(5) . ?
N3 C27 1.285(6) . ?
N3 C28 1.476(6) . ?
N4 H4 1.0000 . ?
N4 C29 1.487(6) . ?
N4 C30 1.481(6) . ?
N1 C11 1.276(6) . ?
N1 C12 1.476(5) . ?
N2 H2 1.0000 . ?
N2 C13 1.492(6) . ?
N2 C14 1.494(6) . ?
C17 C18 1.434(6) . ?
C17 C26 1.410(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.353(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.413(7) . ?
C20 C21 1.422(7) . ?
C20 C25 1.422(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.360(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.419(7) . ?
C25 C26 1.450(6) . ?
C26 C27 1.433(6) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.512(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.518(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.532(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C1 C2 1.431(6) . ?
C1 C10 1.399(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.352(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.424(7) . ?
C4 C5 1.397(7) . ?
C4 C9 1.430(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.365(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.415(7) . ?
C9 C10 1.452(6) . ?
C10 C11 1.435(6) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.517(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.532(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.531(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Cl1 C33 1.762(7) . ?
Cl2 C33 1.779(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O1 93.80(13) . . ?
O2 Fe1 N3 92.43(14) . . ?
O2 Fe1 N4 175.63(14) . . ?
O2 Fe1 N1 87.23(14) . . ?
O2 Fe1 N2 91.15(14) . . ?
O1 Fe1 N3 88.01(14) . . ?
O1 Fe1 N4 88.08(14) . . ?
O1 Fe1 N1 91.96(14) . . ?
O1 Fe1 N2 173.81(14) . . ?
N3 Fe1 N4 83.68(15) . . ?
N3 Fe1 N1 179.65(16) . . ?
N3 Fe1 N2 95.51(15) . . ?
N1 Fe1 N4 96.66(16) . . ?
N1 Fe1 N2 84.56(15) . . ?
N2 Fe1 N4 87.25(15) . . ?
C17 O2 Fe1 127.8(3) . . ?
C1 O1 Fe1 128.0(3) . . ?
C27 N3 Fe1 127.4(3) . . ?
C27 N3 C28 118.0(4) . . ?
C28 N3 Fe1 114.5(3) . . ?
Fe1 N4 H4 106.9 . . ?
C29 N4 Fe1 105.3(3) . . ?
C29 N4 H4 106.9 . . ?
C30 N4 Fe1 116.6(3) . . ?
C30 N4 H4 106.9 . . ?
C30 N4 C29 113.7(4) . . ?
C11 N1 Fe1 127.8(3) . . ?
C11 N1 C12 118.6(4) . . ?
C12 N1 Fe1 113.5(3) . . ?
Fe1 N2 H2 107.1 . . ?
C13 N2 Fe1 106.3(3) . . ?
C13 N2 H2 107.1 . . ?
C13 N2 C14 111.8(3) . . ?
C14 N2 Fe1 117.0(3) . . ?
C14 N2 H2 107.1 . . ?
O2 C17 C18 115.7(4) . . ?
O2 C17 C26 125.8(4) . . ?
C26 C17 C18 118.4(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(4) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C21 121.6(5) . . ?
C19 C20 C25 119.3(4) . . ?
C25 C20 C21 119.1(5) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.9(5) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.1(5) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(5) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C26 118.9(4) . . ?
C24 C25 C20 117.3(4) . . ?
C24 C25 C26 123.8(4) . . ?
C17 C26 C25 120.0(4) . . ?
C17 C26 C27 120.8(4) . . ?
C27 C26 C25 119.1(4) . . ?
N3 C27 C26 125.6(4) . . ?
N3 C27 H27 117.2 . . ?
C26 C27 H27 117.2 . . ?
N3 C28 H28A 110.3 . . ?
N3 C28 H28B 110.3 . . ?
N3 C28 C29 107.3(4) . . ?
H28A C28 H28B 108.5 . . ?
C29 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
N4 C29 C28 107.4(3) . . ?
N4 C29 H29A 110.2 . . ?
N4 C29 H29B 110.2 . . ?
C28 C29 H29A 110.2 . . ?
C28 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
N4 C30 H30A 108.5 . . ?
N4 C30 H30B 108.5 . . ?
N4 C30 C31 115.0(4) . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
C30 C31 C32 109.0(5) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C1 C2 115.5(4) . . ?
O1 C1 C10 125.6(4) . . ?
C10 C1 C2 118.8(4) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2A 119.2 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(4) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C9 118.3(4) . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 C9 120.3(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(5) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 117.9(5) . . ?
C7 C6 H6 121.0 . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.9(5) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(5) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C10 119.3(4) . . ?
C8 C9 C4 116.7(4) . . ?
C8 C9 C10 124.1(4) . . ?
C1 C10 C9 120.1(4) . . ?
C1 C10 C11 121.0(4) . . ?
C11 C10 C9 118.9(4) . . ?
N1 C11 C10 125.6(4) . . ?
N1 C11 H11 117.2 . . ?
C10 C11 H11 117.2 . . ?
N1 C12 H12A 110.3 . . ?
N1 C12 H12B 110.3 . . ?
N1 C12 C13 107.0(4) . . ?
H12A C12 H12B 108.6 . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
N2 C13 C12 107.8(4) . . ?
N2 C13 H13A 110.2 . . ?
N2 C13 H13B 110.2 . . ?
C12 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N2 C14 H14A 108.7 . . ?
N2 C14 H14B 108.7 . . ?
N2 C14 C15 114.0(4) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C14 110.5(4) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cl1 C33 Cl2 110.8(4) . . ?
Cl1 C33 H33A 109.5 . . ?
Cl1 C33 H33B 109.5 . . ?
Cl2 C33 H33A 109.5 . . ?
Cl2 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O2 C17 C18 176.5(3) . . . . ?
Fe1 O2 C17 C26 -1.3(6) . . . . ?
Fe1 O1 C1 C2 177.3(3) . . . . ?
Fe1 O1 C1 C10 -1.7(6) . . . . ?
Fe1 N3 C27 C26 -3.8(6) . . . . ?
Fe1 N3 C28 C29 -26.4(4) . . . . ?
Fe1 N4 C29 C28 -46.8(4) . . . . ?
Fe1 N4 C30 C31 179.3(3) . . . . ?
Fe1 N1 C11 C10 -1.6(7) . . . . ?
Fe1 N1 C12 C13 33.0(4) . . . . ?
Fe1 N2 C13 C12 42.3(4) . . . . ?
Fe1 N2 C14 C15 170.8(3) . . . . ?
O2 Fe1 O1 C1 88.5(3) . . . . ?
O2 C17 C18 C19 -176.0(4) . . . . ?
O2 C17 C26 C25 178.2(4) . . . . ?
O2 C17 C26 C27 2.3(6) . . . . ?
O1 Fe1 O2 C17 86.8(3) . . . . ?
O1 C1 C2 C3 -177.1(4) . . . . ?
O1 C1 C10 C9 179.1(4) . . . . ?
O1 C1 C10 C11 0.4(6) . . . . ?
N3 Fe1 O2 C17 -1.3(3) . . . . ?
N3 Fe1 O1 C1 -179.2(3) . . . . ?
N3 C28 C29 N4 48.2(4) . . . . ?
N4 Fe1 O1 C1 -95.4(3) . . . . ?
N4 C30 C31 C32 -166.9(4) . . . . ?
N1 Fe1 O2 C17 178.6(3) . . . . ?
N1 Fe1 O1 C1 1.2(3) . . . . ?
N1 C12 C13 N2 -49.3(5) . . . . ?
N2 Fe1 O2 C17 -96.9(3) . . . . ?
N2 C14 C15 C16 -175.7(4) . . . . ?
C17 C18 C19 C20 -1.5(7) . . . . ?
C17 C26 C27 N3 0.4(6) . . . . ?
C18 C17 C26 C25 0.5(6) . . . . ?
C18 C17 C26 C27 -175.3(4) . . . . ?
C18 C19 C20 C21 178.7(4) . . . . ?
C18 C19 C20 C25 -1.4(7) . . . . ?
C19 C20 C21 C22 178.6(5) . . . . ?
C19 C20 C25 C24 -176.7(4) . . . . ?
C19 C20 C25 C26 3.8(6) . . . . ?
C20 C21 C22 C23 -1.1(7) . . . . ?
C20 C25 C26 C17 -3.3(6) . . . . ?
C20 C25 C26 C27 172.6(4) . . . . ?
C21 C20 C25 C24 3.1(6) . . . . ?
C21 C20 C25 C26 -176.4(4) . . . . ?
C21 C22 C23 C24 1.4(7) . . . . ?
C22 C23 C24 C25 0.6(7) . . . . ?
C23 C24 C25 C20 -2.8(7) . . . . ?
C23 C24 C25 C26 176.6(4) . . . . ?
C24 C25 C26 C17 177.2(4) . . . . ?
C24 C25 C26 C27 -6.8(6) . . . . ?
C25 C20 C21 C22 -1.2(7) . . . . ?
C25 C26 C27 N3 -175.6(4) . . . . ?
C26 C17 C18 C19 1.9(6) . . . . ?
C27 N3 C28 C29 152.2(4) . . . . ?
C28 N3 C27 C26 177.7(4) . . . . ?
C29 N4 C30 C31 -57.8(5) . . . . ?
C30 N4 C29 C28 -175.7(4) . . . . ?
C1 C2 C3 C4 -2.3(7) . . . . ?
C1 C10 C11 N1 1.3(7) . . . . ?
C2 C1 C10 C9 0.1(6) . . . . ?
C2 C1 C10 C11 -178.6(4) . . . . ?
C2 C3 C4 C5 -178.6(4) . . . . ?
C2 C3 C4 C9 0.4(7) . . . . ?
C3 C4 C5 C6 177.2(5) . . . . ?
C3 C4 C9 C8 -177.4(4) . . . . ?
C3 C4 C9 C10 1.7(6) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
C4 C9 C10 C1 -2.0(6) . . . . ?
C4 C9 C10 C11 176.8(4) . . . . ?
C5 C4 C9 C8 1.6(6) . . . . ?
C5 C4 C9 C10 -179.2(4) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C6 C7 C8 C9 -0.9(7) . . . . ?
C7 C8 C9 C4 -0.3(6) . . . . ?
C7 C8 C9 C10 -179.4(4) . . . . ?
C8 C9 C10 C1 177.1(4) . . . . ?
C8 C9 C10 C11 -4.2(6) . . . . ?
C9 C4 C5 C6 -1.9(7) . . . . ?
C9 C10 C11 N1 -177.4(4) . . . . ?
C10 C1 C2 C3 2.0(6) . . . . ?
C11 N1 C12 C13 -149.7(4) . . . . ?
C12 N1 C11 C10 -178.5(4) . . . . ?
C13 N2 C14 C15 -66.3(5) . . . . ?
C14 N2 C13 C12 -86.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_uh105-200k
_database_code_depnum_ccdc_archive 'CCDC 2259254'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2022-11-08
_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         'I, C32 H38 Fe N4 O2, C H2 Cl2'
_chemical_formula_sum            'C33 H40 Cl2 Fe I N4 O2'
_chemical_formula_weight         778.34
_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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.38700(10)
_cell_length_b                   12.60600(10)
_cell_length_c                   23.8251(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.1770(10)
_cell_angle_gamma                90
_cell_volume                     3419.95(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16471
_cell_measurement_temperature    200.0(5)
_cell_measurement_theta_max      68.3280
_cell_measurement_theta_min      1.8460
_shelx_estimated_absorpt_T_max   0.372
_shelx_estimated_absorpt_T_min   0.031
_exptl_absorpt_coefficient_mu    12.336
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.009
_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    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 5 0.0621
0 0 -1 0.0603
1 1 -5 0.1714
5 0 -3 0.0597
1 -5 -3 0.3835
-4 5 3 0.3188
-1 0 0 0.0500
1 0 0 0.0500
-1 0 -5 0.0738
0 0 1 0.0633

_exptl_crystal_size_max          0.923
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25119
_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         68.466
_diffrn_reflns_theta_min         3.711
_diffrn_ambient_temperature      200.0(5)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  28.00   0.50    0.30    --  -40.91  22.00 156.00  156
  2  ω   -110.00 -31.00   0.50    0.30    --  -40.91 -22.00  -8.00  158
  3  ω    -95.00 -13.00   0.50    0.30    --  -40.91 136.00  18.00  164
  4  ω    -94.00 -12.00   0.50    0.30    --  -40.91 133.00-159.00  164
  5  ω    -76.00  13.00   0.50    0.30    --  -40.91 102.00 -51.00  178
  6  ω     31.00 110.00   0.50    0.30    --   40.91  22.00 156.00  158
  7  ω     13.00  95.00   0.50    0.30    --   40.91-136.00 -46.00  164
  8  ω    -13.00  76.00   0.50    0.30    --   40.91-102.00-155.00  178
  9  ω     12.00  94.00   0.50    0.30    --   40.91-133.00 131.00  164
 10  ω    -28.00  51.00   0.50    0.30    --   40.91 -22.00  -8.00  158
 11  ω     36.00 106.00   0.50    1.20    --   96.59-102.00-155.00  140
 12  ω    102.00 148.00   0.50    1.20    --   96.59 102.00 -51.00   92
 13  ω     71.00 157.00   0.50    1.20    --   96.59 136.00  18.00  172
 14  ω     98.00 150.00   0.50    1.20    --   96.59  22.00 156.00  104
 15  ω     36.00  67.00   0.50    1.20    --   96.59 -22.00  -8.00   62
 16  ω     51.00  76.00   0.50    1.20    --   96.59-133.00 131.00   50
 17  ω    -83.00 -21.00   0.50    0.30    --  -40.91 -63.00  30.00  124
 18  ω    -18.00   8.00   0.50    0.30    --   40.91   0.00-180.00   52
 19  ω    -22.00  52.00   0.50    0.30    --   40.91 -37.00 -30.00  148
 20  ω     44.00 106.00   0.50    0.30    --   40.91   0.00-180.00  124
 21  ω    111.00 137.00   0.50    1.20    --   96.59  25.00-150.00   52
 22  ω     91.00 157.00   0.50    1.20    --   96.59 117.00  90.00  132
 23  ω     84.00 150.00   0.50    1.20    --   96.59  96.00-180.00  132
 24  ω     27.00 105.00   0.50    1.20    --   96.59 -96.00 120.00  156
 25  ω     27.00  83.00   0.50    1.20    --   96.59 -96.00 150.00  112
 26  ω     66.00 102.00   0.50    1.20    --   96.59 -22.00  -8.00   72
 27  ω     89.00 130.00   0.50    1.20    --   96.59  33.00  30.00   82
 28  ω     33.00  59.00   0.50    1.20    --   96.59-145.00  60.00   52
 29  ω     88.00 121.00   0.50    1.20    --   96.59-145.00  60.00   66
 30  ω     89.00 116.00   0.50    1.20    --   96.59  25.00 -90.00   54
 31  ω     85.00 111.00   0.50    1.20    --   96.59  96.00  90.00   52
 32  ω    121.00 147.00   0.50    1.20    --   96.59  96.00  90.00   52
 33  ω    125.00 151.00   0.50    1.20    --   96.59  33.00-120.00   52
 34  ω    115.00 140.00   0.50    1.20    --   96.59  25.00-180.00   50
 35  ω    107.00 157.00   0.50    1.20    --   96.59 117.00   0.00  100
 36  ω     34.00  96.00   0.50    1.20    --   96.59 -42.00 150.00  124
;
_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                5448
_reflns_number_total             6259
_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         1.110
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.136
_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)+(0.0878P)²+0.7349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1456
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C15A
 1.54 with sigma of 0.02
 C14-C15B
 1.54 with sigma of 0.02
 C15A-C16A
 1.54 with sigma of 0.02
 C15B-C16B
 1.54 with sigma of 0.02
 C33-Cl2B
 1.75 with sigma of 0.02
 Cl1A-C33
 1.75 with sigma of 0.02
 C33-Cl2A
 1.75 with sigma of 0.02
 Cl1B-C33
 1.75 with sigma of 0.02
 C14-C15B \\sim C14-C15A
 with sigma of 0.02
 C15B-C16B \\sim C15A-C16A
 with sigma of 0.02
 C33-Cl2A \\sim C33-Cl2B
 with sigma of 0.02
 C33-Cl1A \\sim C33-Cl1B
 with sigma of 0.02
3. Others
 Fixed Sof: H14A(0.5) H14B(0.5) H14C(0.5) H14D(0.5) C15B(0.5) H15A(0.5)
 H15B(0.5) C16B(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C15A(0.5) H15C(0.5)
 H15D(0.5) C16A(0.5) H16D(0.5) H16E(0.5) H16F(0.5) H33A(0.45) H33B(0.45)
 H33C(0.55) H33D(0.55) Cl1A(0.45) Cl2A(0.45) Cl1B(0.55) Cl2B(0.55)
4.a Ternary CH refined with riding coordinates:
 N4(H4), N2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C12(H12A,
 H12B), C13(H13A,H13B), C14(H14A,H14B), C14(H14C,H14D), C15B(H15A,H15B),
 C15A(H15C,H15D), C33(H33A,H33B), C33(H33C,H33D)
4.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C2(H2A),
  C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11)
4.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C16B(H16A,H16B,H16C), C16A(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.12150(2) 0.41397(2) 0.64349(2) 0.04834(13) Uani 1 1 d . . . . .
Fe1 Fe 0.33330(5) 0.72372(4) 0.71452(2) 0.03151(16) Uani 1 1 d . . . . .
O2 O 0.4328(2) 0.7402(2) 0.77962(11) 0.0386(6) Uani 1 1 d . . . . .
O1 O 0.3889(3) 0.8456(2) 0.67387(12) 0.0422(6) Uani 1 1 d . . . . .
N3 N 0.2077(3) 0.8054(3) 0.75826(13) 0.0360(7) Uani 1 1 d . . . . .
N4 N 0.1827(3) 0.7044(3) 0.65695(13) 0.0371(7) Uani 1 1 d . . . . .
H4 H 0.178172 0.627615 0.646661 0.045 Uiso 1 1 calc R U . . .
N1 N 0.4517(3) 0.6381(2) 0.66734(14) 0.0351(7) Uani 1 1 d . . . . .
N2 N 0.2961(3) 0.5609(3) 0.74450(14) 0.0402(7) Uani 1 1 d . . . . .
H2 H 0.237448 0.528405 0.718352 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4155(3) 0.7785(3) 0.82979(16) 0.0330(8) Uani 1 1 d . . . . .
C18 C 0.5101(4) 0.7672(3) 0.86947(18) 0.0414(9) Uani 1 1 d . . . . .
H18 H 0.579824 0.731498 0.858505 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5017(4) 0.8064(3) 0.92182(18) 0.0424(9) Uani 1 1 d . . . . .
H19 H 0.565477 0.797157 0.947124 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4002(4) 0.8609(3) 0.94018(18) 0.0423(9) Uani 1 1 d . . . . .
C21 C 0.3949(5) 0.9039(4) 0.99508(19) 0.0520(12) Uani 1 1 d . . . . .
H21 H 0.459729 0.895100 1.019810 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2975(5) 0.9581(4) 1.0130(2) 0.0558(12) Uani 1 1 d . . . . .
H22 H 0.294484 0.986405 1.049968 0.067 Uiso 1 1 calc R U . . .
C23 C 0.2029(4) 0.9711(4) 0.97629(19) 0.0533(11) Uani 1 1 d . . . . .
H23 H 0.135601 1.008946 0.988610 0.064 Uiso 1 1 calc R U . . .
C24 C 0.2045(4) 0.9304(4) 0.92257(19) 0.0458(10) Uani 1 1 d . . . . .
H24 H 0.138612 0.940172 0.898581 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3041(3) 0.8741(3) 0.90294(16) 0.0364(8) Uani 1 1 d . . . . .
C26 C 0.3118(3) 0.8306(3) 0.84640(16) 0.0335(8) Uani 1 1 d . . . . .
C27 C 0.2143(3) 0.8424(3) 0.80904(16) 0.0376(8) Uani 1 1 d . . . . .
H27 H 0.148423 0.880834 0.822552 0.045 Uiso 1 1 calc R U . . .
C28 C 0.0998(4) 0.8255(4) 0.72585(18) 0.0470(10) Uani 1 1 d . . . . .
H28A H 0.109898 0.889078 0.701960 0.056 Uiso 1 1 calc R U . . .
H28B H 0.033147 0.838090 0.751563 0.056 Uiso 1 1 calc R U . . .
C29 C 0.0761(3) 0.7300(4) 0.69004(18) 0.0461(10) Uani 1 1 d . . . . .
H29A H 0.055002 0.668889 0.714082 0.055 Uiso 1 1 calc R U . . .
H29B H 0.009469 0.744497 0.664404 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1901(4) 0.7663(4) 0.60341(17) 0.0415(9) Uani 1 1 d . . . . .
H30A H 0.267269 0.752727 0.585817 0.050 Uiso 1 1 calc R U . . .
H30B H 0.185825 0.842924 0.612330 0.050 Uiso 1 1 calc R U . . .
C31 C 0.0933(4) 0.7394(4) 0.56121(18) 0.0472(10) Uani 1 1 d . . . . .
H31A H 0.016034 0.759202 0.576967 0.057 Uiso 1 1 calc R U . . .
H31B H 0.093011 0.662057 0.554039 0.057 Uiso 1 1 calc R U . . .
C32 C 0.1130(5) 0.7990(5) 0.5060(2) 0.0598(13) Uani 1 1 d . . . . .
H32A H 0.056883 0.773608 0.477731 0.090 Uiso 1 1 calc R U . . .
H32B H 0.193223 0.786202 0.492808 0.090 Uiso 1 1 calc R U . . .
H32C H 0.101471 0.875129 0.512036 0.090 Uiso 1 1 calc R U . . .
C1 C 0.4656(4) 0.8608(3) 0.63399(16) 0.0387(9) Uani 1 1 d . . . . .
C2 C 0.4752(4) 0.9666(4) 0.6123(2) 0.0496(11) Uani 1 1 d . . . . .
H2A H 0.428097 1.021566 0.627676 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5502(5) 0.9889(4) 0.5703(2) 0.0561(12) Uani 1 1 d . . . . .
H3 H 0.552366 1.059095 0.555879 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6263(4) 0.9117(4) 0.5469(2) 0.0515(12) Uani 1 1 d . . . . .
C5 C 0.7044(5) 0.9357(5) 0.5028(2) 0.0656(15) Uani 1 1 d . . . . .
H5 H 0.705283 1.005577 0.487870 0.079 Uiso 1 1 calc R U . . .
C6 C 0.7786(5) 0.8617(6) 0.4811(2) 0.0708(16) Uani 1 1 d . . . . .
H6 H 0.830535 0.879662 0.451447 0.085 Uiso 1 1 calc R U . . .
C7 C 0.7772(4) 0.7595(5) 0.5029(2) 0.0587(13) Uani 1 1 d . . . . .
H7 H 0.828881 0.707399 0.488139 0.070 Uiso 1 1 calc R U . . .
C8 C 0.7022(4) 0.7329(4) 0.5455(2) 0.0487(10) Uani 1 1 d . . . . .
H8 H 0.704090 0.662724 0.560013 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6227(4) 0.8061(4) 0.56850(17) 0.0415(9) Uani 1 1 d . . . . .
C10 C 0.5367(3) 0.7808(3) 0.61207(17) 0.0368(8) Uani 1 1 d . . . . .
C11 C 0.5245(3) 0.6730(3) 0.63046(16) 0.0356(8) Uani 1 1 d . . . . .
H11 H 0.575213 0.622297 0.613741 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4516(4) 0.5229(3) 0.6782(2) 0.0429(9) Uani 1 1 d . . . . .
H12A H 0.531863 0.493954 0.673830 0.051 Uiso 1 1 calc R U . . .
H12B H 0.399257 0.486518 0.651059 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4089(4) 0.5044(3) 0.73714(19) 0.0474(10) Uani 1 1 d . . . . .
H13A H 0.397781 0.427547 0.743763 0.057 Uiso 1 1 calc R U . . .
H13B H 0.467467 0.531192 0.764451 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2502(5) 0.5507(5) 0.8023(2) 0.0665(16) Uani 1 1 d D . . . .
H14A H 0.282590 0.484151 0.818046 0.080 Uiso 0.5 1 calc R U P A 1
H14B H 0.284133 0.609649 0.824525 0.080 Uiso 0.5 1 calc R U P A 1
H14C H 0.315616 0.567741 0.828254 0.080 Uiso 0.5 1 calc R U P B 2
H14D H 0.190140 0.606667 0.807261 0.080 Uiso 0.5 1 calc R U P B 2
C15B C 0.1292(7) 0.5500(10) 0.8125(4) 0.054(2) Uani 0.5 1 d D . P C 1
H15A H 0.091296 0.499305 0.786361 0.065 Uiso 0.5 1 calc R U P C 1
H15B H 0.097145 0.621403 0.804282 0.065 Uiso 0.5 1 calc R U P C 1
C16B C 0.097(2) 0.5196(17) 0.8729(7) 0.088(7) Uani 0.5 1 d D . P C 1
H16A H 0.011301 0.514332 0.876239 0.133 Uiso 0.5 1 calc R U P C 1
H16B H 0.126177 0.573956 0.898819 0.133 Uiso 0.5 1 calc R U P C 1
H16C H 0.132514 0.451048 0.882288 0.133 Uiso 0.5 1 calc R U P C 1
C15A C 0.1993(9) 0.4527(7) 0.8210(4) 0.052(2) Uani 0.5 1 d D . P C 2
H15C H 0.262954 0.402481 0.830840 0.062 Uiso 0.5 1 calc R U P C 2
H15D H 0.153007 0.421199 0.790016 0.062 Uiso 0.5 1 calc R U P C 2
C16A C 0.1192(14) 0.4681(13) 0.8724(5) 0.062(4) Uani 0.5 1 d D . P C 2
H16D H 0.045413 0.501239 0.860445 0.094 Uiso 0.5 1 calc R U P C 2
H16E H 0.158657 0.513827 0.899831 0.094 Uiso 0.5 1 calc R U P C 2
H16F H 0.102707 0.399009 0.889447 0.094 Uiso 0.5 1 calc R U P C 2
C33 C 0.7343(7) 0.6894(5) 0.7574(3) 0.094(2) Uani 1 1 d D . . . .
H33A H 0.786847 0.732576 0.781453 0.113 Uiso 0.45 1 calc R U P D 3
H33B H 0.655416 0.722219 0.759390 0.113 Uiso 0.45 1 calc R U P D 3
H33C H 0.765405 0.762472 0.760925 0.113 Uiso 0.55 1 calc R U P E 4
H33D H 0.647488 0.692082 0.759105 0.113 Uiso 0.55 1 calc R U P E 4
Cl1A Cl 0.7819(5) 0.7028(10) 0.6904(3) 0.179(5) Uani 0.45 1 d D . P F 3
Cl2A Cl 0.7246(4) 0.5717(3) 0.7862(3) 0.0900(12) Uani 0.45 1 d D . P F 3
Cl1B Cl 0.7828(4) 0.6286(3) 0.69171(17) 0.0811(11) Uani 0.55 1 d D . P F 4
Cl2B Cl 0.7919(6) 0.6062(4) 0.8119(2) 0.1208(15) Uani 0.55 1 d D . P F 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.929(3) . ?
Fe1 O1 1.925(3) . ?
Fe1 N3 2.050(3) . ?
Fe1 N4 2.206(3) . ?
Fe1 N1 2.063(3) . ?
Fe1 N2 2.214(4) . ?
O2 C17 1.305(5) . ?
O1 C1 1.307(5) . ?
N3 C27 1.299(5) . ?
N3 C28 1.470(5) . ?
N4 H4 1.0000 . ?
N4 C29 1.485(5) . ?
N4 C30 1.498(5) . ?
N1 C11 1.287(5) . ?
N1 C12 1.476(5) . ?
N2 H2 1.0000 . ?
N2 C13 1.479(6) . ?
N2 C14 1.480(6) . ?
C17 C18 1.438(6) . ?
C17 C26 1.409(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.345(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.415(6) . ?
C20 C21 1.418(6) . ?
C20 C25 1.416(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.419(6) . ?
C25 C26 1.457(5) . ?
C26 C27 1.429(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.500(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.527(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.532(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C1 C2 1.435(6) . ?
C1 C10 1.396(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.347(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(8) . ?
C4 C5 1.411(8) . ?
C4 C9 1.428(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.405(6) . ?
C9 C10 1.464(6) . ?
C10 C11 1.435(6) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.506(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15B 1.400(9) . ?
C14 C15A 1.436(8) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.537(12) . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.540(11) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 Cl1A 1.696(9) . ?
C33 Cl2A 1.639(7) . ?
C33 Cl1B 1.830(8) . ?
C33 Cl2B 1.792(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 N3 86.91(12) . . ?
O2 Fe1 N4 164.84(12) . . ?
O2 Fe1 N1 96.39(12) . . ?
O2 Fe1 N2 87.31(13) . . ?
O1 Fe1 O2 97.18(12) . . ?
O1 Fe1 N3 94.95(13) . . ?
O1 Fe1 N4 91.81(13) . . ?
O1 Fe1 N1 85.80(12) . . ?
O1 Fe1 N2 164.99(13) . . ?
N3 Fe1 N4 80.16(12) . . ?
N3 Fe1 N1 176.51(13) . . ?
N3 Fe1 N2 99.61(13) . . ?
N4 Fe1 N2 87.09(13) . . ?
N1 Fe1 N4 96.41(13) . . ?
N1 Fe1 N2 79.46(13) . . ?
C17 O2 Fe1 133.4(2) . . ?
C1 O1 Fe1 134.8(3) . . ?
C27 N3 Fe1 128.0(3) . . ?
C27 N3 C28 118.3(3) . . ?
C28 N3 Fe1 113.7(2) . . ?
Fe1 N4 H4 107.4 . . ?
C29 N4 Fe1 106.3(2) . . ?
C29 N4 H4 107.4 . . ?
C29 N4 C30 112.8(3) . . ?
C30 N4 Fe1 115.3(2) . . ?
C30 N4 H4 107.4 . . ?
C11 N1 Fe1 128.1(3) . . ?
C11 N1 C12 117.2(3) . . ?
C12 N1 Fe1 114.7(2) . . ?
Fe1 N2 H2 107.9 . . ?
C13 N2 Fe1 104.0(2) . . ?
C13 N2 H2 107.9 . . ?
C13 N2 C14 112.2(4) . . ?
C14 N2 Fe1 116.7(3) . . ?
C14 N2 H2 107.9 . . ?
O2 C17 C18 116.8(3) . . ?
O2 C17 C26 124.0(3) . . ?
C26 C17 C18 119.2(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.7(4) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C21 120.6(4) . . ?
C19 C20 C25 119.6(4) . . ?
C25 C20 C21 119.9(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(4) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.7(5) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(5) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 118.0(4) . . ?
C20 C25 C26 119.1(4) . . ?
C24 C25 C26 122.9(4) . . ?
C17 C26 C25 119.2(4) . . ?
C17 C26 C27 121.6(4) . . ?
C27 C26 C25 119.2(3) . . ?
N3 C27 C26 125.9(4) . . ?
N3 C27 H27 117.1 . . ?
C26 C27 H27 117.1 . . ?
N3 C28 H28A 110.1 . . ?
N3 C28 H28B 110.1 . . ?
N3 C28 C29 108.0(4) . . ?
H28A C28 H28B 108.4 . . ?
C29 C28 H28A 110.1 . . ?
C29 C28 H28B 110.1 . . ?
N4 C29 C28 109.3(3) . . ?
N4 C29 H29A 109.8 . . ?
N4 C29 H29B 109.8 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
N4 C30 H30A 108.8 . . ?
N4 C30 H30B 108.8 . . ?
N4 C30 C31 113.8(3) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C30 C31 C32 110.5(4) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C1 C2 116.7(4) . . ?
O1 C1 C10 123.8(4) . . ?
C10 C1 C2 119.5(4) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.6(4) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C9 118.6(4) . . ?
C5 C4 C3 122.2(5) . . ?
C5 C4 C9 119.2(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(5) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(5) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(5) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.2(5) . . ?
C9 C8 H8 118.9 . . ?
C4 C9 C10 118.6(4) . . ?
C8 C9 C4 116.9(4) . . ?
C8 C9 C10 124.5(4) . . ?
C1 C10 C9 119.9(4) . . ?
C1 C10 C11 120.9(4) . . ?
C11 C10 C9 119.2(4) . . ?
N1 C11 C10 126.6(4) . . ?
N1 C11 H11 116.7 . . ?
C10 C11 H11 116.7 . . ?
N1 C12 H12A 110.0 . . ?
N1 C12 H12B 110.0 . . ?
N1 C12 C13 108.4(3) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
N2 C13 C12 108.6(3) . . ?
N2 C13 H13A 110.0 . . ?
N2 C13 H13B 110.0 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
N2 C14 H14A 107.1 . . ?
N2 C14 H14B 107.1 . . ?
N2 C14 H14C 107.2 . . ?
N2 C14 H14D 107.2 . . ?
H14A C14 H14B 106.8 . . ?
H14C C14 H14D 106.8 . . ?
C15B C14 N2 120.8(6) . . ?
C15B C14 H14A 107.1 . . ?
C15B C14 H14B 107.1 . . ?
C15A C14 N2 120.5(6) . . ?
C15A C14 H14C 107.2 . . ?
C15A C14 H14D 107.2 . . ?
C14 C15B H15A 108.8 . . ?
C14 C15B H15B 108.8 . . ?
C14 C15B C16B 113.7(11) . . ?
H15A C15B H15B 107.7 . . ?
C16B C15B H15A 108.8 . . ?
C16B C15B H15B 108.8 . . ?
C15B C16B H16A 109.5 . . ?
C15B C16B H16B 109.5 . . ?
C15B C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C14 C15A H15C 109.1 . . ?
C14 C15A H15D 109.1 . . ?
C14 C15A C16A 112.3(9) . . ?
H15C C15A H15D 107.9 . . ?
C16A C15A H15C 109.1 . . ?
C16A C15A H15D 109.1 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
H33A C33 H33B 106.8 . . ?
H33C C33 H33D 108.8 . . ?
Cl1A C33 H33A 107.2 . . ?
Cl1A C33 H33B 107.2 . . ?
Cl2A C33 H33A 107.2 . . ?
Cl2A C33 H33B 107.2 . . ?
Cl2A C33 Cl1A 120.5(6) . . ?
Cl1B C33 H33C 110.7 . . ?
Cl1B C33 H33D 110.7 . . ?
Cl2B C33 H33C 110.7 . . ?
Cl2B C33 H33D 110.7 . . ?
Cl2B C33 Cl1B 105.3(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 O2 C17 C18 173.8(3) . . . . ?
Fe1 O2 C17 C26 -7.2(6) . . . . ?
Fe1 O1 C1 C2 175.8(3) . . . . ?
Fe1 O1 C1 C10 -4.1(6) . . . . ?
Fe1 N3 C27 C26 -2.2(6) . . . . ?
Fe1 N3 C28 C29 37.3(4) . . . . ?
Fe1 N4 C29 C28 42.0(4) . . . . ?
Fe1 N4 C30 C31 172.0(3) . . . . ?
Fe1 N1 C11 C10 -2.5(6) . . . . ?
Fe1 N1 C12 C13 -26.2(4) . . . . ?
Fe1 N2 C13 C12 -50.6(4) . . . . ?
Fe1 N2 C14 C15B 91.6(7) . . . . ?
Fe1 N2 C14 C15A 166.1(6) . . . . ?
O2 C17 C18 C19 178.4(4) . . . . ?
O2 C17 C26 C25 -177.5(3) . . . . ?
O2 C17 C26 C27 2.1(6) . . . . ?
O1 C1 C2 C3 -178.6(4) . . . . ?
O1 C1 C10 C9 -178.2(4) . . . . ?
O1 C1 C10 C11 3.6(6) . . . . ?
N3 C28 C29 N4 -52.8(5) . . . . ?
N4 C30 C31 C32 -175.3(4) . . . . ?
N1 C12 C13 N2 52.1(4) . . . . ?
N2 C14 C15B C16B 169.9(11) . . . . ?
N2 C14 C15A C16A -159.6(8) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C17 C26 C27 N3 2.4(7) . . . . ?
C18 C17 C26 C25 1.5(5) . . . . ?
C18 C17 C26 C27 -178.9(4) . . . . ?
C18 C19 C20 C21 -178.2(4) . . . . ?
C18 C19 C20 C25 0.6(6) . . . . ?
C19 C20 C21 C22 179.1(4) . . . . ?
C19 C20 C25 C24 -179.2(4) . . . . ?
C19 C20 C25 C26 0.3(6) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C20 C25 C26 C17 -1.4(5) . . . . ?
C20 C25 C26 C27 179.0(4) . . . . ?
C21 C20 C25 C24 -0.3(6) . . . . ?
C21 C20 C25 C26 179.1(4) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C23 C24 C25 C20 0.4(6) . . . . ?
C23 C24 C25 C26 -179.1(4) . . . . ?
C24 C25 C26 C17 178.1(4) . . . . ?
C24 C25 C26 C27 -1.5(6) . . . . ?
C25 C20 C21 C22 0.3(7) . . . . ?
C25 C26 C27 N3 -178.0(4) . . . . ?
C26 C17 C18 C19 -0.6(6) . . . . ?
C27 N3 C28 C29 -144.5(4) . . . . ?
C28 N3 C27 C26 -180.0(4) . . . . ?
C29 N4 C30 C31 -65.7(5) . . . . ?
C30 N4 C29 C28 -85.2(4) . . . . ?
C1 C2 C3 C4 -2.4(7) . . . . ?
C1 C10 C11 N1 -0.4(6) . . . . ?
C2 C1 C10 C9 1.9(6) . . . . ?
C2 C1 C10 C11 -176.3(4) . . . . ?
C2 C3 C4 C5 179.9(5) . . . . ?
C2 C3 C4 C9 0.2(7) . . . . ?
C3 C4 C5 C6 178.9(5) . . . . ?
C3 C4 C9 C8 -177.8(4) . . . . ?
C3 C4 C9 C10 2.9(6) . . . . ?
C4 C5 C6 C7 0.1(9) . . . . ?
C4 C9 C10 C1 -4.0(6) . . . . ?
C4 C9 C10 C11 174.2(4) . . . . ?
C5 C4 C9 C8 2.6(6) . . . . ?
C5 C4 C9 C10 -176.7(4) . . . . ?
C5 C6 C7 C8 0.3(8) . . . . ?
C6 C7 C8 C9 1.0(8) . . . . ?
C7 C8 C9 C4 -2.4(7) . . . . ?
C7 C8 C9 C10 176.9(4) . . . . ?
C8 C9 C10 C1 176.8(4) . . . . ?
C8 C9 C10 C11 -5.0(6) . . . . ?
C9 C4 C5 C6 -1.5(8) . . . . ?
C9 C10 C11 N1 -178.5(4) . . . . ?
C10 C1 C2 C3 1.3(6) . . . . ?
C11 N1 C12 C13 153.6(4) . . . . ?
C12 N1 C11 C10 177.7(4) . . . . ?
C13 N2 C14 C15B -148.7(7) . . . . ?
C13 N2 C14 C15A -74.2(7) . . . . ?
C14 N2 C13 C12 -177.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_uh109-200k
_database_code_depnum_ccdc_archive 'CCDC 2259257'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-05-18 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2023-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C32 H38 Fe N4 O2, C H Cl3'
_chemical_formula_sum            'C33 H39 Cl3 Fe I N4 O2'
_chemical_formula_weight         812.78
_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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.47081(14)
_cell_length_b                   12.93413(16)
_cell_length_c                   23.8498(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.8489(11)
_cell_angle_gamma                90
_cell_volume                     3534.10(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15999
_cell_measurement_temperature    200.0(5)
_cell_measurement_theta_max      68.4540
_cell_measurement_theta_min      1.9000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.644
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.76a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 4 5 0.0389
5 -4 -5 0.0389
0 0 -1 0.0855
0 0 1 0.0965
4 5 2 0.1664
3 5 -5 0.1695
-2 -4 5 0.1516
-4 0 5 0.0864
-1 -5 5 0.1418
2 -1 5 0.0982
-1 1 -5 0.0852

_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27434
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.686
_diffrn_reflns_theta_min         3.711
_diffrn_ambient_temperature      200.0(5)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  22.00   0.50    0.30    --  -40.91  50.00 169.00  158
  2  ω   -104.00 -25.00   0.50    0.30    --  -40.91 -50.00  22.00  158
  3  ω     25.00 104.00   0.50    0.30    --   40.91  50.00 169.00  158
  4  ω     34.00 113.00   0.50    1.20    --   96.59 -50.00  22.00  158
  5  ω     81.00 157.00   0.50    1.20    --   96.59  50.00 169.00  152
  6  ω   -104.00 -21.00   0.50    0.30    --  -40.91 -63.00 -30.00  166
  7  ω    -57.00  22.00   0.50    0.30    --  -40.91  50.00  60.00  158
  8  ω   -105.00 -29.00   0.50    0.30    --  -40.91 -37.00-120.00  152
  9  ω    -22.00  57.00   0.50    0.30    --   40.91 -50.00-150.00  158
 10  ω    -27.00  50.00   0.50    0.30    --   40.91 -25.00-120.00  154
 11  ω    -23.00  53.00   0.50    0.30    --   40.91 -37.00  30.00  152
 12  ω    -22.00  57.00   0.50    0.30    --   40.91 -50.00 120.00  158
 13  ω    -22.00  57.00   0.50    0.30    --   40.91 -50.00  22.00  158
 14  ω     33.00 115.00   0.50    1.20    --   96.59 -59.00-120.00  164
 15  ω     67.00 157.00   0.50    1.20    --   96.59 144.00  60.00  180
 16  ω     88.00 157.00   0.50    1.20    --   96.59  25.00 -90.00  138
 17  ω     84.00 157.00   0.50    1.20    --   96.59  96.00-120.00  146
 18  ω     31.00 106.00   0.50    1.20    --   96.59 -33.00-180.00  150
 19  ω     78.00 157.00   0.50    1.20    --   96.59  59.00  90.00  158
 20  ω     31.00 106.00   0.50    1.20    --   96.59 -33.00 -90.00  150
 21  ω     83.00 157.00   0.50    1.20    --   96.59  77.00 120.00  148
 22  ω     88.00 157.00   0.50    1.20    --   96.59  25.00 -30.00  138
 23  ω     83.00 157.00   0.50    1.20    --   96.59  77.00-180.00  148
 24  ω     32.00 109.00   0.50    1.20    --   96.59-117.00 -60.00  154
 25  ω     88.00 157.00   0.50    1.20    --   96.59  25.00-180.00  138
 26  ω     97.00 149.00   0.50    1.20    --   96.59  25.00  30.00  104
 27  ω     38.00 103.00   0.50    1.20    --   96.59 -96.00  60.00  130
 28  ω     36.00  87.00   0.50    1.20    --   96.59 -96.00  30.00  102
;
_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                5695
_reflns_number_total             6473
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.717
_refine_diff_density_rms         0.120
_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     419
_refine_ls_number_reflns         6473
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.090
_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)+(0.1008P)²+0.0913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1499
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C14-C16 \\sim C14-C16A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C15A, C16A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C16, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C14(H14C,H14D), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C15(H15A,H15B),
 C15A(H15C,H15D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C18(H18), C19(H19),
  C21(H21), C22(H22), C23(H23), C24(H24), C27(H27)
5.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C16(H16A,H16B,H16C), C16A(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.09838(2) 1.05211(2) 0.36317(2) 0.04201(13) Uani 1 1 d . . . . .
Fe1 Fe 0.32959(5) 0.77637(4) 0.28973(2) 0.02866(16) Uani 1 1 d . . . . .
O1 O 0.3908(3) 0.6582(2) 0.33019(12) 0.0399(6) Uani 1 1 d . . . . .
O2 O 0.4320(2) 0.7660(2) 0.22812(12) 0.0356(6) Uani 1 1 d . . . . .
N1 N 0.4436(3) 0.8637(2) 0.33938(14) 0.0329(7) Uani 1 1 d . . . . .
N2 N 0.2817(3) 0.9320(3) 0.25994(15) 0.0376(8) Uani 1 1 d . . . . .
H2 H 0.221003 0.959689 0.284626 0.045 Uiso 1 1 calc R U . . .
N3 N 0.2108(3) 0.6928(3) 0.24186(14) 0.0324(7) Uani 1 1 d . . . . .
N4 N 0.1804(3) 0.7845(3) 0.34389(14) 0.0327(7) Uani 1 1 d . . . . .
H4 H 0.170475 0.858824 0.354104 0.039 Uiso 1 1 calc R U . . .
C1 C 0.4703(4) 0.6451(3) 0.37104(17) 0.0356(8) Uani 1 1 d . . . . .
C2 C 0.4857(5) 0.5425(3) 0.3925(2) 0.0494(11) Uani 1 1 d . . . . .
H2A H 0.440599 0.487609 0.376258 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5637(5) 0.5223(4) 0.4359(2) 0.0570(13) Uani 1 1 d . . . . .
H3 H 0.570708 0.453729 0.449888 0.068 Uiso 1 1 calc R U . . .
C4 C 0.6348(4) 0.6008(4) 0.4607(2) 0.0489(11) Uani 1 1 d . . . . .
C5 C 0.7149(5) 0.5793(5) 0.5059(3) 0.0652(15) Uani 1 1 d . . . . .
H5 H 0.719345 0.511073 0.520619 0.078 Uiso 1 1 calc R U . . .
C6 C 0.7856(5) 0.6533(5) 0.5291(2) 0.0635(14) Uani 1 1 d . . . . .
H6 H 0.838130 0.637256 0.559901 0.076 Uiso 1 1 calc R U . . .
C7 C 0.7807(4) 0.7531(5) 0.5073(2) 0.0566(13) Uani 1 1 d . . . . .
H7 H 0.831649 0.804821 0.522743 0.068 Uiso 1 1 calc R U . . .
C8 C 0.7030(4) 0.7775(4) 0.4638(2) 0.0447(10) Uani 1 1 d . . . . .
H8 H 0.700862 0.846220 0.449800 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6260(4) 0.7032(3) 0.43925(18) 0.0383(9) Uani 1 1 d . . . . .
C10 C 0.5393(3) 0.7259(3) 0.39490(17) 0.0326(8) Uani 1 1 d . . . . .
C11 C 0.5205(3) 0.8317(3) 0.37712(17) 0.0337(8) Uani 1 1 d . . . . .
H11 H 0.569312 0.882665 0.394794 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4355(4) 0.9760(3) 0.32957(19) 0.0390(9) Uani 1 1 d . . . . .
H12A H 0.513519 1.008043 0.335494 0.047 Uiso 1 1 calc R U . . .
H12B H 0.382522 1.007570 0.356242 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3892(4) 0.9943(3) 0.26996(19) 0.0402(9) Uani 1 1 d . . . . .
H13A H 0.371521 1.068630 0.264262 0.048 Uiso 1 1 calc R U . . .
H13B H 0.448445 0.973780 0.243280 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2341(5) 0.9377(5) 0.2007(2) 0.0630(17) Uani 1 1 d D . . . .
H14A H 0.296424 0.914402 0.176296 0.076 Uiso 0.678(14) 1 calc R U P A 1
H14B H 0.169850 0.886838 0.196349 0.076 Uiso 0.678(14) 1 calc R U P A 1
H14C H 0.272352 0.996914 0.182703 0.076 Uiso 0.322(14) 1 calc R U P A 2
H14D H 0.259390 0.874449 0.181297 0.076 Uiso 0.322(14) 1 calc R U P A 2
C17 C 0.4185(3) 0.7292(3) 0.17746(17) 0.0317(8) Uani 1 1 d . . . . .
C18 C 0.5110(3) 0.7449(3) 0.14068(19) 0.0384(9) Uani 1 1 d . . . . .
H18 H 0.577616 0.783210 0.153716 0.046 Uiso 1 1 calc R U . . .
C19 C 0.5071(4) 0.7072(3) 0.08820(19) 0.0400(9) Uani 1 1 d . . . . .
H19 H 0.571192 0.718692 0.065264 0.048 Uiso 1 1 calc R U . . .
C20 C 0.4086(4) 0.6501(3) 0.06606(17) 0.0364(8) Uani 1 1 d . . . . .
C21 C 0.4079(4) 0.6095(4) 0.01119(19) 0.0476(10) Uani 1 1 d . . . . .
H21 H 0.473300 0.619635 -0.011117 0.057 Uiso 1 1 calc R U . . .
C22 C 0.3125(5) 0.5551(4) -0.0100(2) 0.0462(11) Uani 1 1 d . . . . .
H22 H 0.312531 0.527242 -0.046842 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2164(4) 0.5409(4) 0.02217(19) 0.0433(10) Uani 1 1 d . . . . .
H23 H 0.150429 0.504363 0.006844 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2155(4) 0.5791(3) 0.07623(18) 0.0380(9) Uani 1 1 d . . . . .
H24 H 0.149227 0.568057 0.097806 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3129(3) 0.6349(3) 0.09990(16) 0.0315(8) Uani 1 1 d . . . . .
C26 C 0.3173(3) 0.6748(3) 0.15702(16) 0.0307(8) Uani 1 1 d . . . . .
C27 C 0.2204(3) 0.6589(3) 0.19138(16) 0.0317(8) Uani 1 1 d . . . . .
H27 H 0.156924 0.619610 0.175583 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1064(3) 0.6644(4) 0.27134(17) 0.0376(9) Uani 1 1 d . . . . .
H28A H 0.121896 0.602125 0.294650 0.045 Uiso 1 1 calc R U . . .
H28B H 0.040921 0.649141 0.243977 0.045 Uiso 1 1 calc R U . . .
C29 C 0.0758(3) 0.7548(4) 0.30799(18) 0.0384(9) Uani 1 1 d . . . . .
H29A H 0.049917 0.814084 0.284229 0.046 Uiso 1 1 calc R U . . .
H29B H 0.011093 0.735448 0.331886 0.046 Uiso 1 1 calc R U . . .
C30 C 0.1921(4) 0.7257(3) 0.39733(17) 0.0378(9) Uani 1 1 d . . . . .
H30A H 0.269536 0.740567 0.415725 0.045 Uiso 1 1 calc R U . . .
H30B H 0.189132 0.650811 0.388701 0.045 Uiso 1 1 calc R U . . .
C31 C 0.0982(4) 0.7505(4) 0.43836(19) 0.0455(10) Uani 1 1 d . . . . .
H31A H 0.097697 0.825837 0.445732 0.055 Uiso 1 1 calc R U . . .
H31B H 0.020755 0.731144 0.421358 0.055 Uiso 1 1 calc R U . . .
C32 C 0.1195(5) 0.6927(5) 0.4935(2) 0.0623(14) Uani 1 1 d . . . . .
H32A H 0.106271 0.618635 0.487348 0.093 Uiso 1 1 calc R U . . .
H32B H 0.065755 0.718323 0.521034 0.093 Uiso 1 1 calc R U . . .
H32C H 0.200147 0.703964 0.507690 0.093 Uiso 1 1 calc R U . . .
C15 C 0.1912(8) 1.0339(6) 0.1791(3) 0.054(2) Uani 0.678(14) 1 d D . P A 1
H15A H 0.257836 1.080938 0.173720 0.065 Uiso 0.678(14) 1 calc R U P A 1
H15B H 0.140983 1.066078 0.206796 0.065 Uiso 0.678(14) 1 calc R U P A 1
C16 C 0.1204(11) 1.0215(9) 0.1226(4) 0.067(3) Uani 0.678(14) 1 d D . P A 1
H16A H 0.166183 0.981950 0.096455 0.100 Uiso 0.678(14) 1 calc R U P A 1
H16B H 0.102616 1.089959 0.106728 0.100 Uiso 0.678(14) 1 calc R U P A 1
H16C H 0.047390 0.984876 0.128881 0.100 Uiso 0.678(14) 1 calc R U P A 1
C15A C 0.1185(11) 0.9476(14) 0.1900(6) 0.054(5) Uani 0.322(14) 1 d D . P A 2
H15C H 0.089187 1.002684 0.214479 0.065 Uiso 0.322(14) 1 calc R U P A 2
H15D H 0.080195 0.882154 0.200374 0.065 Uiso 0.322(14) 1 calc R U P A 2
C16A C 0.082(3) 0.973(3) 0.1287(9) 0.088(9) Uani 0.322(14) 1 d D . P A 2
H16D H 0.127953 0.932214 0.103461 0.132 Uiso 0.322(14) 1 calc R U P A 2
H16E H 0.094742 1.047109 0.121786 0.132 Uiso 0.322(14) 1 calc R U P A 2
H16F H -0.001372 0.957420 0.121732 0.132 Uiso 0.322(14) 1 calc R U P A 2
Cl1 Cl 0.68895(12) 0.95340(9) 0.22824(7) 0.0582(3) Uani 1 1 d . . . . .
Cl2 Cl 0.79714(11) 0.75242(10) 0.22185(6) 0.0578(3) Uani 1 1 d . . . . .
Cl3 Cl 0.78747(11) 0.85817(14) 0.32861(6) 0.0689(4) Uani 1 1 d . . . . .
C33 C 0.7153(4) 0.8357(4) 0.2625(2) 0.0469(10) Uani 1 1 d . . . . .
H33 H 0.638542 0.802103 0.268803 0.056 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 1.922(3) . ?
Fe1 O2 1.931(3) . ?
Fe1 N1 2.058(3) . ?
Fe1 N2 2.196(3) . ?
Fe1 N3 2.043(3) . ?
Fe1 N4 2.198(3) . ?
O1 C1 1.312(5) . ?
O2 C17 1.301(5) . ?
N1 C11 1.296(5) . ?
N1 C12 1.473(5) . ?
N2 H2 1.0000 . ?
N2 C13 1.483(6) . ?
N2 C14 1.492(6) . ?
N3 C27 1.291(5) . ?
N3 C28 1.465(5) . ?
N4 H4 1.0000 . ?
N4 C29 1.489(5) . ?
N4 C30 1.485(5) . ?
C1 C2 1.430(6) . ?
C1 C10 1.413(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.359(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(8) . ?
C4 C5 1.410(7) . ?
C4 C9 1.422(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.355(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.412(7) . ?
C9 C10 1.446(6) . ?
C10 C11 1.445(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.511(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15 1.425(8) . ?
C14 C15A 1.344(13) . ?
C17 C18 1.425(6) . ?
C17 C26 1.422(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.342(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.429(6) . ?
C20 C21 1.410(6) . ?
C20 C25 1.408(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.423(6) . ?
C25 C26 1.455(5) . ?
C26 C27 1.429(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.512(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.525(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.522(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.546(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.540(16) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
Cl1 C33 1.747(5) . ?
Cl2 C33 1.753(5) . ?
Cl3 C33 1.767(5) . ?
C33 H33 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 96.09(12) . . ?
O1 Fe1 N1 86.64(13) . . ?
O1 Fe1 N2 166.18(13) . . ?
O1 Fe1 N3 94.40(13) . . ?
O1 Fe1 N4 91.06(12) . . ?
O2 Fe1 N1 94.73(12) . . ?
O2 Fe1 N2 88.24(13) . . ?
O2 Fe1 N3 87.27(12) . . ?
O2 Fe1 N4 166.34(12) . . ?
N1 Fe1 N2 79.91(13) . . ?
N1 Fe1 N4 97.30(12) . . ?
N2 Fe1 N4 87.52(13) . . ?
N3 Fe1 N1 177.64(13) . . ?
N3 Fe1 N2 98.92(14) . . ?
N3 Fe1 N4 80.58(12) . . ?
C1 O1 Fe1 134.3(3) . . ?
C17 O2 Fe1 133.1(2) . . ?
C11 N1 Fe1 128.0(3) . . ?
C11 N1 C12 117.4(3) . . ?
C12 N1 Fe1 114.6(3) . . ?
Fe1 N2 H2 107.9 . . ?
C13 N2 Fe1 104.7(2) . . ?
C13 N2 H2 107.9 . . ?
C13 N2 C14 112.8(4) . . ?
C14 N2 Fe1 115.2(3) . . ?
C14 N2 H2 107.9 . . ?
C27 N3 Fe1 128.0(3) . . ?
C27 N3 C28 118.1(3) . . ?
C28 N3 Fe1 113.8(2) . . ?
Fe1 N4 H4 106.9 . . ?
C29 N4 Fe1 106.2(2) . . ?
C29 N4 H4 106.9 . . ?
C30 N4 Fe1 116.1(2) . . ?
C30 N4 H4 106.9 . . ?
C30 N4 C29 113.4(3) . . ?
O1 C1 C2 117.1(4) . . ?
O1 C1 C10 123.9(4) . . ?
C10 C1 C2 119.0(4) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 C1 121.1(5) . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(5) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C9 119.3(4) . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 C9 119.4(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(6) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(5) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.9(5) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C10 119.1(4) . . ?
C8 C9 C4 116.9(4) . . ?
C8 C9 C10 124.0(4) . . ?
C1 C10 C9 119.8(4) . . ?
C1 C10 C11 120.6(4) . . ?
C11 C10 C9 119.6(4) . . ?
N1 C11 C10 126.3(4) . . ?
N1 C11 H11 116.8 . . ?
C10 C11 H11 116.8 . . ?
N1 C12 H12A 109.9 . . ?
N1 C12 H12B 109.9 . . ?
N1 C12 C13 108.7(3) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
N2 C13 C12 108.5(3) . . ?
N2 C13 H13A 110.0 . . ?
N2 C13 H13B 110.0 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
N2 C14 H14A 107.5 . . ?
N2 C14 H14B 107.5 . . ?
N2 C14 H14C 107.4 . . ?
N2 C14 H14D 107.4 . . ?
H14A C14 H14B 107.0 . . ?
H14C C14 H14D 107.0 . . ?
C15 C14 N2 119.3(5) . . ?
C15 C14 H14A 107.5 . . ?
C15 C14 H14B 107.5 . . ?
C15A C14 N2 119.6(8) . . ?
C15A C14 H14C 107.4 . . ?
C15A C14 H14D 107.4 . . ?
O2 C17 C18 117.5(3) . . ?
O2 C17 C26 123.9(3) . . ?
C26 C17 C18 118.6(4) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.1(4) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.5(4) . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 120.2(4) . . ?
C25 C20 C19 119.0(4) . . ?
C25 C20 C21 120.8(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 117.5(4) . . ?
C20 C25 C26 119.7(4) . . ?
C24 C25 C26 122.8(4) . . ?
C17 C26 C25 119.1(3) . . ?
C17 C26 C27 121.3(3) . . ?
C27 C26 C25 119.6(3) . . ?
N3 C27 C26 126.2(3) . . ?
N3 C27 H27 116.9 . . ?
C26 C27 H27 116.9 . . ?
N3 C28 H28A 110.2 . . ?
N3 C28 H28B 110.2 . . ?
N3 C28 C29 107.6(3) . . ?
H28A C28 H28B 108.5 . . ?
C29 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
N4 C29 C28 109.2(3) . . ?
N4 C29 H29A 109.9 . . ?
N4 C29 H29B 109.9 . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
N4 C30 H30A 108.8 . . ?
N4 C30 H30B 108.8 . . ?
N4 C30 C31 114.0(3) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 111.3(4) . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C14 C15 C16 112.4(7) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15A H15C 108.5 . . ?
C14 C15A H15D 108.5 . . ?
C14 C15A C16A 114.9(16) . . ?
H15C C15A H15D 107.5 . . ?
C16A C15A H15C 108.5 . . ?
C16A C15A H15D 108.5 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
Cl1 C33 Cl2 111.2(3) . . ?
Cl1 C33 Cl3 109.7(3) . . ?
Cl1 C33 H33 108.4 . . ?
Cl2 C33 Cl3 110.8(2) . . ?
Cl2 C33 H33 108.4 . . ?
Cl3 C33 H33 108.4 . . ?

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 C1 C2 176.0(3) . . . . ?
Fe1 O1 C1 C10 -3.2(6) . . . . ?
Fe1 O2 C17 C18 173.3(3) . . . . ?
Fe1 O2 C17 C26 -6.7(6) . . . . ?
Fe1 N1 C11 C10 -3.4(6) . . . . ?
Fe1 N1 C12 C13 -26.3(4) . . . . ?
Fe1 N2 C13 C12 -49.2(4) . . . . ?
Fe1 N2 C14 C15 174.6(5) . . . . ?
Fe1 N2 C14 C15A 102.2(10) . . . . ?
Fe1 N3 C27 C26 -1.4(6) . . . . ?
Fe1 N3 C28 C29 38.1(4) . . . . ?
Fe1 N4 C29 C28 41.6(4) . . . . ?
Fe1 N4 C30 C31 168.5(3) . . . . ?
O1 C1 C2 C3 -178.2(5) . . . . ?
O1 C1 C10 C9 -179.0(4) . . . . ?
O1 C1 C10 C11 3.7(6) . . . . ?
O2 C17 C18 C19 177.9(4) . . . . ?
O2 C17 C26 C25 -178.5(4) . . . . ?
O2 C17 C26 C27 1.6(6) . . . . ?
N1 C12 C13 N2 50.9(4) . . . . ?
N2 C14 C15 C16 -166.9(7) . . . . ?
N2 C14 C15A C16A 168.9(17) . . . . ?
N3 C28 C29 N4 -53.0(4) . . . . ?
N4 C30 C31 C32 -176.5(4) . . . . ?
C1 C2 C3 C4 -1.5(8) . . . . ?
C1 C10 C11 N1 -0.3(6) . . . . ?
C2 C1 C10 C9 1.7(6) . . . . ?
C2 C1 C10 C11 -175.5(4) . . . . ?
C2 C3 C4 C5 179.5(6) . . . . ?
C2 C3 C4 C9 -1.0(8) . . . . ?
C3 C4 C5 C6 178.2(6) . . . . ?
C3 C4 C9 C8 -177.0(5) . . . . ?
C3 C4 C9 C10 3.9(7) . . . . ?
C4 C5 C6 C7 -0.9(9) . . . . ?
C4 C9 C10 C1 -4.2(6) . . . . ?
C4 C9 C10 C11 173.1(4) . . . . ?
C5 C4 C9 C8 2.5(7) . . . . ?
C5 C4 C9 C10 -176.6(5) . . . . ?
C5 C6 C7 C8 1.7(9) . . . . ?
C6 C7 C8 C9 -0.4(8) . . . . ?
C7 C8 C9 C4 -1.7(7) . . . . ?
C7 C8 C9 C10 177.4(4) . . . . ?
C8 C9 C10 C1 176.7(4) . . . . ?
C8 C9 C10 C11 -5.9(6) . . . . ?
C9 C4 C5 C6 -1.2(9) . . . . ?
C9 C10 C11 N1 -177.6(4) . . . . ?
C10 C1 C2 C3 1.1(7) . . . . ?
C11 N1 C12 C13 153.2(4) . . . . ?
C12 N1 C11 C10 177.1(4) . . . . ?
C13 N2 C14 C15 -65.3(7) . . . . ?
C13 N2 C14 C15A -137.7(10) . . . . ?
C14 N2 C13 C12 -175.2(3) . . . . ?
C17 C18 C19 C20 0.8(7) . . . . ?
C17 C26 C27 N3 2.4(6) . . . . ?
C18 C17 C26 C25 1.5(5) . . . . ?
C18 C17 C26 C27 -178.4(4) . . . . ?
C18 C19 C20 C21 -178.6(4) . . . . ?
C18 C19 C20 C25 1.1(7) . . . . ?
C19 C20 C21 C22 -179.6(4) . . . . ?
C19 C20 C25 C24 179.0(4) . . . . ?
C19 C20 C25 C26 -1.7(6) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C20 C25 C26 C17 0.4(6) . . . . ?
C20 C25 C26 C27 -179.7(4) . . . . ?
C21 C20 C25 C24 -1.3(6) . . . . ?
C21 C20 C25 C26 178.0(4) . . . . ?
C21 C22 C23 C24 -1.2(7) . . . . ?
C22 C23 C24 C25 0.6(7) . . . . ?
C23 C24 C25 C20 0.6(6) . . . . ?
C23 C24 C25 C26 -178.6(4) . . . . ?
C24 C25 C26 C17 179.6(4) . . . . ?
C24 C25 C26 C27 -0.5(6) . . . . ?
C25 C20 C21 C22 0.7(7) . . . . ?
C25 C26 C27 N3 -177.5(4) . . . . ?
C26 C17 C18 C19 -2.1(6) . . . . ?
C27 N3 C28 C29 -145.5(4) . . . . ?
C28 N3 C27 C26 -177.3(4) . . . . ?
C29 N4 C30 C31 -68.1(5) . . . . ?
C30 N4 C29 C28 -87.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_uh114-150k
_database_code_depnum_ccdc_archive 'CCDC 2259259'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2020-05-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C32 H38 Fe N4 O2, C3 H6 O'
_chemical_formula_sum            'C35 H44 Fe I N4 O3'
_chemical_formula_weight         751.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         C35H44FeIN4O3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.22140(10)
_cell_length_b                   12.68900(10)
_cell_length_c                   23.7424(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.0330(10)
_cell_angle_gamma                90
_cell_volume                     3380.64(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24927
_cell_measurement_temperature    150.0(5)
_cell_measurement_theta_max      68.3730
_cell_measurement_theta_min      3.4680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.061
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.76a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -4 1 0.0445
-5 2 1 0.0649
-5 -1 1 0.0574
5 1 0 0.0205
-5 3 0 0.0807
0 0 -1 0.1097
-5 0 -1 0.0719
0 -1 0 0.0411
0 5 -1 0.0959
-1 0 -5 0.1075
1 0 5 0.1269
0 0 1 0.1300

_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.084
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
-4.9941 -4.0138 0.9937 0.2228 0.8122 0.0381
-5.0029 1.9850 0.9832 0.6841 0.2540 -0.0370
-4.9985 -1.0144 0.9884 0.4535 0.5331 0.0006
4.9977 1.0146 0.0105 -0.4437 -0.5336 0.0635
-5.0036 2.9845 -0.0175 0.7512 0.1615 -0.1136
0.0008 -0.0002 -0.9990 -0.0098 0.0005 -0.0641
-4.9983 -0.0150 -1.0112 0.5108 0.4411 -0.1402
0.0015 -0.9998 0.0017 -0.0769 0.0930 0.0125
-0.0065 4.9987 -1.0077 0.3747 -0.4647 -0.1267
-0.9957 -0.0040 -4.9972 0.0552 0.0906 -0.3357
0.9957 0.0040 4.9972 -0.0552 -0.0906 0.3357
-0.0008 0.0002 0.9990 0.0098 -0.0005 0.0641

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34357
_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         68.487
_diffrn_reflns_theta_min         3.723
_diffrn_ambient_temperature      150.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -17.00   0.50    0.50    --  -40.91 -11.00  91.00  194
  2  ω    -87.00  -3.00   0.50    0.50    --  -40.91 121.00  82.00  168
  3  ω    -64.00  33.00   0.50    0.50    --  -40.91  11.00 -96.00  194
  4  ω    -40.00  -8.00   0.50    0.50    --  -40.91 122.00  -9.00   64
  5  ω    -21.00  32.00   0.50    0.50    --   40.91 -11.00  91.00  106
  6  ω     16.00  86.00   0.50    0.50    --   40.91-122.00 -91.00  140
  7  ω     57.00  82.00   0.50    0.50    --   40.91-121.00  -1.00   50
  8  ω     49.00  81.00   0.50    0.50    --   40.91  11.00 -96.00   64
  9  ω     40.00  65.00   0.50    0.50    --   40.91 -11.00  91.00   50
 10  ω     55.00 109.00   0.50    1.60    --   96.59-121.00  -1.00  108
 11  ω     86.00 119.00   0.50    1.60    --   96.59 121.00  82.00   66
 12  ω     74.00 127.00   0.50    1.60    --   96.59-151.00 107.00  106
 13  ω     23.00 114.00   0.50    1.60    --   96.59 -11.00  91.00  182
 14  ω     82.00 116.00   0.50    1.60    --   96.59  11.00 -96.00   68
 15  ω     79.00 110.00   0.50    1.60    --   96.59 151.00 151.00   62
 16  ω    -46.00 -21.00   0.50    0.50    --  -40.91 153.00-118.00   50
 17  ω    -89.00 -64.00   0.50    0.50    --  -40.91 153.00-118.00   50
 18  ω     29.00 105.00   0.50    0.50    --   40.91  37.00   0.00  152
 19  ω     57.00  82.00   0.50    1.60    --   96.59-153.00-160.00   50
 20  ω     30.00 105.00   0.50    1.60    --   96.59 -25.00   0.00  150
 21  ω     33.00 117.00   0.50    1.60    --   96.59 -68.00-150.00  168
 22  ω     77.00 107.00   0.50    1.60    --   96.59-117.00-150.00   60
 23  ω     31.00 106.00   0.50    1.60    --   96.59 -33.00 -90.00  150
 24  ω     68.00 118.00   0.50    1.60    --   96.59 151.00 151.00  100
 25  ω     52.00  77.00   0.50    0.50    --   40.91-104.00 -30.00   50
 26  ω    -12.00  14.00   0.50    0.50    --   40.91-104.00 -30.00   52
 27  ω     62.00 111.00   0.50    1.60    --   96.59 -59.00 -90.00   98
 28  ω     83.00 122.00   0.50    1.60    --   96.59-145.00 -60.00   78
 29  ω     36.00  61.00   0.50    1.60    --   96.59 -86.00 -90.00   50
 30  ω     92.00 118.00   0.50    1.60    --   96.59 -86.00 -90.00   52
 31  ω    132.00 157.00   0.50    1.60    --   96.59 117.00 150.00   50
 32  ω     87.00 113.00   0.50    1.60    --   96.59 117.00 150.00   52
 33  ω    113.00 139.00   0.50    1.60    --   96.59  25.00 -60.00   52
 34  ω     46.00  76.00   0.50    1.60    --   96.59-145.00 -60.00   60
 35  ω     33.00  59.00   0.50    1.60    --   96.59 -59.00 -90.00   52
 36  ω     83.00 109.00   0.50    1.60    --   96.59-117.00 -30.00   52
 37  ω     35.00 108.00   0.50    1.60    --   96.59 -42.00  90.00  146
 38  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00-180.00  166
 39  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00  30.00  166
 40  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00-150.00  166
 41  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00 -90.00  166
 42  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00 -30.00  166
 43  ω    -53.00  23.00   0.50    0.50    --  -40.91  37.00 -60.00  152
 44  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00  90.00  166
 45  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00 120.00  166
 46  ω    -61.00  23.00   0.50    0.50    --  -40.91  63.00 120.00  168
 47  ω    -97.00 -14.00   0.50    0.50    --  -40.91 138.00 120.00  166
 48  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00  60.00  166
 49  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00 -60.00  166
 50  ω   -104.00 -21.00   0.50    0.50    --  -40.91 -63.00   0.00  166
 51  ω     21.00 105.00   0.50    0.50    --   40.91  63.00-150.00  168
 52  ω     21.00 105.00   0.50    0.50    --   40.91  63.00 -90.00  168
 53  ω     78.00 107.00   0.50    1.60    --   96.59  59.00  60.00   58
;
_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      -0.1043854000
_diffrn_orient_matrix_UB_12      0.0767690000
_diffrn_orient_matrix_UB_13      0.0096947000
_diffrn_orient_matrix_UB_21      -0.0878577000
_diffrn_orient_matrix_UB_22      -0.0931826000
_diffrn_orient_matrix_UB_23      -0.0005525000
_diffrn_orient_matrix_UB_31      0.0150934000
_diffrn_orient_matrix_UB_32      -0.0123770000
_diffrn_orient_matrix_UB_33      0.0641878000
_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                5671
_reflns_number_total             6186
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6186
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+1.4235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1221
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O3, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C35, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C18(H18), C19(H19),
  C21(H21), C22(H22), C23(H23), C24(H24), C27(H27)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.87079(2) 1.10124(2) 0.36038(2) 0.02596(11) Uani 1 1 d . . . . .
Fe1 Fe 0.66868(4) 0.79145(4) 0.28487(2) 0.01449(13) Uani 1 1 d . . . . .
O1 O 0.6174(2) 0.66603(18) 0.32466(9) 0.0200(5) Uani 1 1 d . . . . .
O2 O 0.56818(19) 0.77239(19) 0.22008(9) 0.0193(5) Uani 1 1 d . . . . .
N1 N 0.5459(2) 0.8707(2) 0.33483(11) 0.0183(6) Uani 1 1 d . . . . .
N2 N 0.6941(2) 0.9571(2) 0.25473(11) 0.0188(6) Uani 1 1 d . . . . .
H2 H 0.753565 0.992172 0.279922 0.023 Uiso 1 1 calc R U . . .
N3 N 0.8001(2) 0.7159(2) 0.23960(11) 0.0178(6) Uani 1 1 d . . . . .
N4 N 0.8229(2) 0.8136(2) 0.34234(10) 0.0171(5) Uani 1 1 d . . . . .
H4 H 0.823710 0.889123 0.354413 0.020 Uiso 1 1 calc R U . . .
C1 C 0.5405(3) 0.6460(3) 0.36458(13) 0.0197(7) Uani 1 1 d . . . . .
C2 C 0.5362(3) 0.5408(3) 0.38596(14) 0.0243(7) Uani 1 1 d . . . . .
H2A H 0.588639 0.488899 0.371176 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4580(3) 0.5143(3) 0.42716(15) 0.0275(8) Uani 1 1 d . . . . .
H3 H 0.457606 0.443881 0.440813 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3768(3) 0.5880(3) 0.45058(14) 0.0231(7) Uani 1 1 d . . . . .
C5 C 0.2965(3) 0.5581(3) 0.49374(16) 0.0322(9) Uani 1 1 d . . . . .
H5 H 0.297319 0.487746 0.507438 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2181(3) 0.6290(4) 0.51591(16) 0.0338(9) Uani 1 1 d . . . . .
H6 H 0.165272 0.608540 0.545201 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2162(3) 0.7318(3) 0.49511(15) 0.0307(8) Uani 1 1 d . . . . .
H7 H 0.161289 0.781013 0.510450 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2917(3) 0.7633(3) 0.45302(14) 0.0248(7) Uani 1 1 d . . . . .
H8 H 0.287045 0.833298 0.439059 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3769(3) 0.6927(3) 0.42998(13) 0.0205(7) Uani 1 1 d . . . . .
C10 C 0.4637(3) 0.7226(3) 0.38726(13) 0.0173(7) Uani 1 1 d . . . . .
C11 C 0.4705(3) 0.8309(3) 0.37041(12) 0.0168(6) Uani 1 1 d . . . . .
H11 H 0.414613 0.877955 0.386818 0.020 Uiso 1 1 calc R U . . .
C12 C 0.5401(3) 0.9843(3) 0.32533(14) 0.0208(7) Uani 1 1 d . . . . .
H12A H 0.594653 1.021283 0.351511 0.025 Uiso 1 1 calc R U . . .
H12B H 0.458117 1.010190 0.332082 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5762(3) 1.0058(3) 0.26501(14) 0.0227(7) Uani 1 1 d . . . . .
H13A H 0.516445 0.975679 0.238905 0.027 Uiso 1 1 calc R U . . .
H13B H 0.580596 1.082732 0.258379 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7315(3) 0.9751(3) 0.19502(14) 0.0229(7) Uani 1 1 d . . . . .
H14A H 0.703199 1.045402 0.182826 0.027 Uiso 1 1 calc R U . . .
H14B H 0.692716 0.921757 0.170722 0.027 Uiso 1 1 calc R U . . .
C15 C 0.8654(3) 0.9691(3) 0.18671(14) 0.0272(8) Uani 1 1 d . . . . .
H15A H 0.892968 0.896397 0.194462 0.033 Uiso 1 1 calc R U . . .
H15B H 0.905280 1.016864 0.213772 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9003(4) 0.9999(4) 0.12687(17) 0.0443(11) Uani 1 1 d . . . . .
H16A H 0.861770 0.952074 0.100049 0.066 Uiso 1 1 calc R U . . .
H16B H 0.987037 0.994991 0.122709 0.066 Uiso 1 1 calc R U . . .
H16C H 0.874617 1.072351 0.119400 0.066 Uiso 1 1 calc R U . . .
C17 C 0.5842(3) 0.7326(3) 0.16945(13) 0.0165(6) Uani 1 1 d . . . . .
C18 C 0.4878(3) 0.7409(3) 0.13131(14) 0.0217(7) Uani 1 1 d . . . . .
H18 H 0.416894 0.775620 0.142841 0.026 Uiso 1 1 calc R U . . .
C19 C 0.4949(3) 0.7001(3) 0.07829(14) 0.0235(7) Uani 1 1 d . . . . .
H19 H 0.429715 0.708662 0.053126 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5981(3) 0.6451(3) 0.06014(14) 0.0227(7) Uani 1 1 d . . . . .
C21 C 0.6018(4) 0.5992(3) 0.00585(15) 0.0280(9) Uani 1 1 d . . . . .
H21 H 0.535972 0.607854 -0.018895 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6987(4) 0.5426(3) -0.01156(15) 0.0314(9) Uani 1 1 d . . . . .
H22 H 0.700008 0.511342 -0.047919 0.038 Uiso 1 1 calc R U . . .
C23 C 0.7958(3) 0.5312(3) 0.02478(15) 0.0286(8) Uani 1 1 d . . . . .
H23 H 0.863215 0.491752 0.012848 0.034 Uiso 1 1 calc R U . . .
C24 C 0.7957(3) 0.5762(3) 0.07776(14) 0.0231(7) Uani 1 1 d . . . . .
H24 H 0.863194 0.567748 0.101485 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6968(3) 0.6347(3) 0.09725(13) 0.0180(7) Uani 1 1 d . . . . .
C26 C 0.6905(3) 0.6823(3) 0.15281(13) 0.0170(6) Uani 1 1 d . . . . .
C27 C 0.7919(3) 0.6756(3) 0.18932(13) 0.0178(7) Uani 1 1 d . . . . .
H27 H 0.859255 0.638326 0.175583 0.021 Uiso 1 1 calc R U . . .
C28 C 0.9126(3) 0.7005(3) 0.27038(14) 0.0230(7) Uani 1 1 d . . . . .
H28A H 0.979541 0.694135 0.243483 0.028 Uiso 1 1 calc R U . . .
H28B H 0.908613 0.635046 0.292974 0.028 Uiso 1 1 calc R U . . .
C29 C 0.9321(3) 0.7944(3) 0.30866(13) 0.0227(7) Uani 1 1 d . . . . .
H29A H 1.000304 0.780585 0.334099 0.027 Uiso 1 1 calc R U . . .
H29B H 0.950921 0.857529 0.285816 0.027 Uiso 1 1 calc R U . . .
C30 C 0.8163(3) 0.7472(3) 0.39421(13) 0.0218(7) Uani 1 1 d . . . . .
H30A H 0.819925 0.672198 0.382930 0.026 Uiso 1 1 calc R U . . .
H30B H 0.738034 0.759124 0.412356 0.026 Uiso 1 1 calc R U . . .
C31 C 0.9136(3) 0.7677(3) 0.43746(14) 0.0255(8) Uani 1 1 d . . . . .
H31A H 0.915857 0.843674 0.446883 0.031 Uiso 1 1 calc R U . . .
H31B H 0.992019 0.747844 0.421542 0.031 Uiso 1 1 calc R U . . .
C32 C 0.8897(3) 0.7036(4) 0.49062(15) 0.0336(9) Uani 1 1 d . . . . .
H32A H 0.893218 0.628250 0.481652 0.050 Uiso 1 1 calc R U . . .
H32B H 0.810521 0.720991 0.505271 0.050 Uiso 1 1 calc R U . . .
H32C H 0.950122 0.720290 0.519088 0.050 Uiso 1 1 calc R U . . .
O3 O 0.7717(4) 0.4366(3) 0.19343(19) 0.0787(13) Uani 1 1 d . . . . .
C33 C 0.7684(4) 0.3777(4) 0.2330(2) 0.0403(9) Uani 1 1 d . . . . .
C34 C 0.7403(4) 0.2647(3) 0.22618(19) 0.0410(10) Uani 1 1 d . . . . .
H34A H 0.657280 0.252081 0.237003 0.061 Uiso 1 1 calc R U . . .
H34B H 0.793171 0.222906 0.250275 0.061 Uiso 1 1 calc R U . . .
H34C H 0.751880 0.244248 0.186763 0.061 Uiso 1 1 calc R U . . .
C35 C 0.7913(6) 0.4155(5) 0.2921(3) 0.0643(15) Uani 1 1 d . . . . .
H35A H 0.877254 0.424409 0.297841 0.096 Uiso 1 1 calc R U . . .
H35B H 0.760709 0.363518 0.319026 0.096 Uiso 1 1 calc R U . . .
H35C H 0.751006 0.483069 0.298050 0.096 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 1.938(2) . ?
Fe1 O2 1.922(2) . ?
Fe1 N1 2.078(3) . ?
Fe1 N2 2.239(3) . ?
Fe1 N3 2.062(3) . ?
Fe1 N4 2.221(3) . ?
O1 C1 1.307(4) . ?
O2 C17 1.316(4) . ?
N1 C11 1.298(4) . ?
N1 C12 1.462(4) . ?
N2 H2 1.0000 . ?
N2 C13 1.480(4) . ?
N2 C14 1.496(4) . ?
N3 C27 1.302(4) . ?
N3 C28 1.471(4) . ?
N4 H4 1.0000 . ?
N4 C29 1.484(4) . ?
N4 C30 1.494(4) . ?
C1 C2 1.430(5) . ?
C1 C10 1.406(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.357(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.420(5) . ?
C4 C5 1.417(5) . ?
C4 C9 1.416(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.364(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.420(5) . ?
C9 C10 1.457(4) . ?
C10 C11 1.433(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.513(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.414(4) . ?
C17 C26 1.409(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.363(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.420(5) . ?
C20 C21 1.415(5) . ?
C20 C25 1.422(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.412(5) . ?
C25 C26 1.453(4) . ?
C26 C27 1.432(4) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.514(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.521(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.526(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O3 C33 1.201(6) . ?
C33 C34 1.476(6) . ?
C33 C35 1.507(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 85.51(10) . . ?
O1 Fe1 N2 164.71(10) . . ?
O1 Fe1 N3 94.86(10) . . ?
O1 Fe1 N4 92.05(10) . . ?
O2 Fe1 O1 96.46(10) . . ?
O2 Fe1 N1 97.40(10) . . ?
O2 Fe1 N2 86.41(10) . . ?
O2 Fe1 N3 86.78(10) . . ?
O2 Fe1 N4 164.62(9) . . ?
N1 Fe1 N2 79.22(10) . . ?
N1 Fe1 N4 96.01(10) . . ?
N3 Fe1 N1 175.74(11) . . ?
N3 Fe1 N2 100.30(10) . . ?
N3 Fe1 N4 79.74(10) . . ?
N4 Fe1 N2 88.74(10) . . ?
C1 O1 Fe1 135.2(2) . . ?
C17 O2 Fe1 134.3(2) . . ?
C11 N1 Fe1 128.0(2) . . ?
C11 N1 C12 117.1(3) . . ?
C12 N1 Fe1 114.7(2) . . ?
Fe1 N2 H2 108.2 . . ?
C13 N2 Fe1 103.00(19) . . ?
C13 N2 H2 108.2 . . ?
C13 N2 C14 110.1(3) . . ?
C14 N2 Fe1 118.8(2) . . ?
C14 N2 H2 108.2 . . ?
C27 N3 Fe1 127.6(2) . . ?
C27 N3 C28 117.7(3) . . ?
C28 N3 Fe1 114.6(2) . . ?
Fe1 N4 H4 107.7 . . ?
C29 N4 Fe1 106.96(18) . . ?
C29 N4 H4 107.7 . . ?
C29 N4 C30 113.1(3) . . ?
C30 N4 Fe1 113.33(19) . . ?
C30 N4 H4 107.7 . . ?
O1 C1 C2 117.5(3) . . ?
O1 C1 C10 123.2(3) . . ?
C10 C1 C2 119.3(3) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.3(3) . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 121.0(3) . . ?
C9 C4 C3 118.9(3) . . ?
C9 C4 C5 120.1(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(3) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(4) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 117.3(3) . . ?
C4 C9 C10 119.1(3) . . ?
C8 C9 C10 123.7(3) . . ?
C1 C10 C9 119.8(3) . . ?
C1 C10 C11 121.5(3) . . ?
C11 C10 C9 118.7(3) . . ?
N1 C11 C10 126.1(3) . . ?
N1 C11 H11 116.9 . . ?
C10 C11 H11 116.9 . . ?
N1 C12 H12A 110.1 . . ?
N1 C12 H12B 110.1 . . ?
N1 C12 C13 108.2(3) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
N2 C13 C12 108.7(3) . . ?
N2 C13 H13A 109.9 . . ?
N2 C13 H13B 109.9 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N2 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
N2 C14 C15 113.2(3) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.3(3) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C18 116.8(3) . . ?
O2 C17 C26 123.1(3) . . ?
C26 C17 C18 120.1(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C25 119.6(3) . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 C25 120.2(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.1(3) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C26 119.0(3) . . ?
C24 C25 C20 117.2(3) . . ?
C24 C25 C26 123.7(3) . . ?
C17 C26 C25 119.0(3) . . ?
C17 C26 C27 122.0(3) . . ?
C27 C26 C25 119.0(3) . . ?
N3 C27 C26 126.0(3) . . ?
N3 C27 H27 117.0 . . ?
C26 C27 H27 117.0 . . ?
N3 C28 H28A 110.0 . . ?
N3 C28 H28B 110.0 . . ?
N3 C28 C29 108.6(3) . . ?
H28A C28 H28B 108.4 . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
N4 C29 C28 109.4(3) . . ?
N4 C29 H29A 109.8 . . ?
N4 C29 H29B 109.8 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
N4 C30 H30A 108.5 . . ?
N4 C30 H30B 108.5 . . ?
N4 C30 C31 115.1(3) . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C30 C31 C32 109.9(3) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 C34 121.8(5) . . ?
O3 C33 C35 121.7(5) . . ?
C34 C33 C35 116.6(4) . . ?
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 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 C1 C2 -174.9(2) . . . . ?
Fe1 O1 C1 C10 4.6(5) . . . . ?
Fe1 O2 C17 C18 -174.9(2) . . . . ?
Fe1 O2 C17 C26 5.9(5) . . . . ?
Fe1 N1 C11 C10 6.7(5) . . . . ?
Fe1 N1 C12 C13 28.0(3) . . . . ?
Fe1 N2 C13 C12 51.2(3) . . . . ?
Fe1 N2 C14 C15 -85.1(3) . . . . ?
Fe1 N3 C27 C26 4.9(5) . . . . ?
Fe1 N3 C28 C29 -34.8(3) . . . . ?
Fe1 N4 C29 C28 -41.2(3) . . . . ?
Fe1 N4 C30 C31 -174.2(2) . . . . ?
O1 C1 C2 C3 -179.6(3) . . . . ?
O1 C1 C10 C9 177.3(3) . . . . ?
O1 C1 C10 C11 -4.3(5) . . . . ?
O2 C17 C18 C19 -178.6(3) . . . . ?
O2 C17 C26 C25 175.9(3) . . . . ?
O2 C17 C26 C27 -3.2(5) . . . . ?
N1 C12 C13 N2 -54.2(3) . . . . ?
N2 C14 C15 C16 -173.7(3) . . . . ?
N3 C28 C29 N4 50.5(3) . . . . ?
N4 C30 C31 C32 174.2(3) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C1 C10 C11 N1 -1.4(5) . . . . ?
C2 C1 C10 C9 -3.2(4) . . . . ?
C2 C1 C10 C11 175.2(3) . . . . ?
C2 C3 C4 C5 -179.7(3) . . . . ?
C2 C3 C4 C9 0.4(5) . . . . ?
C3 C4 C5 C6 -179.6(3) . . . . ?
C3 C4 C9 C8 177.9(3) . . . . ?
C3 C4 C9 C10 -2.7(5) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C4 C9 C10 C1 4.1(4) . . . . ?
C4 C9 C10 C11 -174.3(3) . . . . ?
C5 C4 C9 C8 -2.0(5) . . . . ?
C5 C4 C9 C10 177.4(3) . . . . ?
C5 C6 C7 C8 -0.3(6) . . . . ?
C6 C7 C8 C9 -1.6(5) . . . . ?
C7 C8 C9 C4 2.6(5) . . . . ?
C7 C8 C9 C10 -176.8(3) . . . . ?
C8 C9 C10 C1 -176.5(3) . . . . ?
C8 C9 C10 C11 5.1(5) . . . . ?
C9 C4 C5 C6 0.3(5) . . . . ?
C9 C10 C11 N1 177.0(3) . . . . ?
C10 C1 C2 C3 0.9(5) . . . . ?
C11 N1 C12 C13 -148.2(3) . . . . ?
C12 N1 C11 C10 -177.7(3) . . . . ?
C13 N2 C14 C15 156.6(3) . . . . ?
C14 N2 C13 C12 178.9(3) . . . . ?
C17 C18 C19 C20 1.8(5) . . . . ?
C17 C26 C27 N3 -2.2(5) . . . . ?
C18 C17 C26 C25 -3.3(5) . . . . ?
C18 C17 C26 C27 177.6(3) . . . . ?
C18 C19 C20 C21 177.2(3) . . . . ?
C18 C19 C20 C25 -1.6(5) . . . . ?
C19 C20 C21 C22 -177.5(3) . . . . ?
C19 C20 C25 C24 177.9(3) . . . . ?
C19 C20 C25 C26 -1.0(5) . . . . ?
C20 C21 C22 C23 -0.7(6) . . . . ?
C20 C25 C26 C17 3.4(5) . . . . ?
C20 C25 C26 C27 -177.4(3) . . . . ?
C21 C20 C25 C24 -0.9(5) . . . . ?
C21 C20 C25 C26 -179.8(3) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C23 C24 C25 C20 0.0(5) . . . . ?
C23 C24 C25 C26 178.9(3) . . . . ?
C24 C25 C26 C17 -175.5(3) . . . . ?
C24 C25 C26 C27 3.7(5) . . . . ?
C25 C20 C21 C22 1.3(5) . . . . ?
C25 C26 C27 N3 178.7(3) . . . . ?
C26 C17 C18 C19 0.7(5) . . . . ?
C27 N3 C28 C29 149.2(3) . . . . ?
C28 N3 C27 C26 -179.8(3) . . . . ?
C29 N4 C30 C31 63.8(4) . . . . ?
C30 N4 C29 C28 84.2(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 2.932
_oxdiff_exptl_absorpt_empirical_full_min 0.370
####################################################################### 
# 
# 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_uh109-130k
_database_code_depnum_ccdc_archive 'CCDC 2259255'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2020-04-23
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C32 H38 Fe N4 O2, C H Cl3'
_chemical_formula_sum            'C33 H39 Cl3 Fe I N4 O2'
_chemical_formula_weight         812.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C33H39Cl3FeIN4O2
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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.37248(11)
_cell_length_b                   13.01255(13)
_cell_length_c                   23.3736(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.9098(8)
_cell_angle_gamma                90
_cell_volume                     3450.89(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17646
_cell_measurement_temperature    130.0(5)
_cell_measurement_theta_max      68.4260
_cell_measurement_theta_min      3.7790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.949
_exptl_absorpt_correction_T_max  0.406
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.76a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0894
0 0 -1 0.0874
1 1 -1 0.1530
4 -5 -1 0.0149
-4 5 1 0.0691
-1 -5 0 0.1408
-3 -5 5 0.1544
4 5 4 0.1548

_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.084
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
0.0014 -0.0020 1.0000 0.0659 0.0049 -0.0009
-0.0014 0.0020 -1.0000 -0.0659 -0.0049 0.0009
0.9964 1.0009 -1.0059 -0.0564 -0.0381 -0.1756
3.9916 -4.9996 -1.0276 0.0332 -0.7904 0.1351
-3.9916 4.9996 1.0276 -0.0332 0.7904 -0.1351
-0.9970 -4.9976 0.0039 0.0177 -0.2568 0.5499
-2.9861 -5.0060 5.0167 0.3145 -0.0208 0.7116
3.9965 4.9871 3.9773 0.2946 -0.0408 -0.8029

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1282
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27351
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.549
_diffrn_reflns_theta_min         3.791
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      130.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -25.00   0.50    0.25    --  -40.91 -50.00  21.00  158
  2  ω    -57.00  22.00   0.50    0.25    --  -40.91  50.00 168.00  158
  3  ω    -22.00  57.00   0.50    0.25    --   40.91 -50.00  21.00  158
  4  ω     25.00 104.00   0.50    0.25    --   40.91  50.00 168.00  158
  5  ω     34.00 113.00   0.50    1.00    --   96.59 -50.00  21.00  158
  6  ω     81.00 157.00   0.50    1.00    --   96.59  50.00 168.00  152
  7  ω   -109.00 -32.00   0.50    0.25    --  -40.91 -25.00  30.00  154
  8  ω   -104.00 -25.00   0.50    0.25    --  -40.91 -50.00-120.00  158
  9  ω    -66.00  24.00   0.50    0.25    --  -40.91  77.00-150.00  180
 10  ω    -97.00 -14.00   0.50    0.25    --  -40.91 138.00 150.00  166
 11  ω    -27.00  50.00   0.50    0.25    --   40.91 -25.00-150.00  154
 12  ω    -27.00  50.00   0.50    0.25    --   40.91 -25.00 120.00  154
 13  ω    -13.00  77.00   0.50    0.25    --   40.91-104.00-180.00  180
 14  ω     34.00 113.00   0.50    1.00    --   96.59 -50.00 -90.00  158
 15  ω     34.00 113.00   0.50    1.00    --   96.59 -50.00 120.00  158
 16  ω     81.00 157.00   0.50    1.00    --   96.59  50.00-150.00  152
 17  ω     29.00 105.00   0.50    1.00    --   96.59 -25.00  30.00  152
 18  ω     88.00 157.00   0.50    1.00    --   96.59  25.00-120.00  138
 19  ω     26.00 110.00   0.50    1.00    --   96.59 -17.00-150.00  168
 20  ω     32.00 109.00   0.50    1.00    --   96.59-117.00 -30.00  154
 21  ω     29.00 105.00   0.50    1.00    --   96.59 -25.00 -30.00  152
 22  ω     32.00 109.00   0.50    1.00    --   96.59-117.00 -60.00  154
 23  ω     88.00 157.00   0.50    1.00    --   96.59  25.00 120.00  138
 24  ω     26.00 110.00   0.50    1.00    --   96.59 -17.00-120.00  168
 25  ω     67.00 157.00   0.50    1.00    --   96.59 144.00   0.00  180
 26  ω   -104.00 -21.00   0.50    0.25    --  -40.91 -63.00-180.00  166
 27  ω   -104.00 -50.00   0.50    0.25    --  -40.91 -63.00 -60.00  108
 28  ω   -104.00 -21.00   0.50    0.25    --  -40.91 -63.00 -30.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0167125000
_diffrn_orient_matrix_UB_12      -0.0068232000
_diffrn_orient_matrix_UB_13      0.0658379000
_diffrn_orient_matrix_UB_21      -0.1058530000
_diffrn_orient_matrix_UB_22      0.0725077000
_diffrn_orient_matrix_UB_23      0.0051982000
_diffrn_orient_matrix_UB_31      -0.0833808000
_diffrn_orient_matrix_UB_32      -0.0933945000
_diffrn_orient_matrix_UB_33      -0.0009717000
_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                5816
_reflns_number_total             6314
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.795
_refine_diff_density_min         -2.293
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.040
_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)+(0.1073P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1458
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C18(H18), C19(H19),
  C21(H21), C22(H22), C23(H23), C24(H24), C27(H27)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.90411(2) -0.05293(2) 0.63743(2) 0.02343(13) Uani 1 1 d . . . . .
Fe1 Fe 0.67788(5) 0.22021(4) 0.70821(2) 0.01393(16) Uani 1 1 d . . . . .
O1 O 0.6263(2) 0.3427(2) 0.67191(11) 0.0188(5) Uani 1 1 d . . . . .
O2 O 0.5662(2) 0.2256(2) 0.76473(11) 0.0182(5) Uani 1 1 d . . . . .
N1 N 0.5666(3) 0.1393(2) 0.66159(13) 0.0162(6) Uani 1 1 d . . . . .
N2 N 0.7309(3) 0.0801(2) 0.74127(13) 0.0172(6) Uani 1 1 d . . . . .
H2 H 0.791768 0.052817 0.716347 0.021 Uiso 1 1 calc R U . . .
N3 N 0.7873(3) 0.3030(2) 0.75412(13) 0.0168(6) Uani 1 1 d . . . . .
N4 N 0.8127(3) 0.2089(2) 0.65389(13) 0.0173(6) Uani 1 1 d . . . . .
H4 H 0.820811 0.134576 0.644140 0.021 Uiso 1 1 calc R U . . .
C1 C 0.5407(3) 0.3564(3) 0.63227(16) 0.0180(7) Uani 1 1 d . . . . .
C2 C 0.5245(4) 0.4590(3) 0.61126(19) 0.0255(9) Uani 1 1 d . . . . .
H2A H 0.572520 0.512381 0.627843 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4431(4) 0.4820(3) 0.56859(19) 0.0287(9) Uani 1 1 d . . . . .
H3 H 0.435300 0.551192 0.555838 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3681(4) 0.4051(3) 0.54204(18) 0.0262(9) Uani 1 1 d . . . . .
C5 C 0.2858(4) 0.4306(4) 0.4964(2) 0.0349(10) Uani 1 1 d . . . . .
H5 H 0.281253 0.499232 0.482528 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2119(4) 0.3566(4) 0.47194(19) 0.0326(10) Uani 1 1 d . . . . .
H6 H 0.156164 0.374368 0.441427 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2188(4) 0.2560(4) 0.49178(19) 0.0300(9) Uani 1 1 d . . . . .
H7 H 0.167282 0.205395 0.474854 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3000(4) 0.2290(3) 0.53597(17) 0.0233(8) Uani 1 1 d . . . . .
H8 H 0.303470 0.159752 0.548907 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3784(3) 0.3026(3) 0.56241(16) 0.0186(7) Uani 1 1 d . . . . .
C10 C 0.4681(3) 0.2773(3) 0.60733(16) 0.0177(7) Uani 1 1 d . . . . .
C11 C 0.4859(3) 0.1720(3) 0.62427(15) 0.0173(7) Uani 1 1 d . . . . .
H11 H 0.434105 0.122219 0.606618 0.021 Uiso 1 1 calc R U . . .
C12 C 0.5746(3) 0.0276(3) 0.67232(16) 0.0191(7) Uani 1 1 d . . . . .
H12A H 0.625796 -0.004880 0.644891 0.023 Uiso 1 1 calc R U . . .
H12B H 0.495355 -0.003924 0.667224 0.023 Uiso 1 1 calc R U . . .
C13 C 0.6257(3) 0.0113(3) 0.73311(16) 0.0187(7) Uani 1 1 d . . . . .
H13A H 0.566803 0.029009 0.760816 0.022 Uiso 1 1 calc R U . . .
H13B H 0.649171 -0.061376 0.739025 0.022 Uiso 1 1 calc R U . . .
C14 C 0.7840(4) 0.0784(3) 0.80161(17) 0.0232(8) Uani 1 1 d . . . . .
H14A H 0.726139 0.107243 0.827047 0.028 Uiso 1 1 calc R U . . .
H14B H 0.853933 0.123835 0.804147 0.028 Uiso 1 1 calc R U . . .
C15 C 0.8208(4) -0.0271(3) 0.82368(18) 0.0292(9) Uani 1 1 d . . . . .
H15A H 0.865642 -0.062797 0.794746 0.035 Uiso 1 1 calc R U . . .
H15B H 0.749819 -0.068557 0.830058 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8968(5) -0.0177(4) 0.8796(2) 0.0414(12) Uani 1 1 d . . . . .
H16A H 0.969785 0.018768 0.872581 0.062 Uiso 1 1 calc R U . . .
H16B H 0.915787 -0.086448 0.894657 0.062 Uiso 1 1 calc R U . . .
H16C H 0.853650 0.020633 0.907570 0.062 Uiso 1 1 calc R U . . .
C17 C 0.5786(3) 0.2673(3) 0.81600(16) 0.0174(7) Uani 1 1 d . . . . .
C18 C 0.4850(3) 0.2492(3) 0.85237(17) 0.0209(8) Uani 1 1 d . . . . .
H18 H 0.419930 0.208420 0.838466 0.025 Uiso 1 1 calc R U . . .
C19 C 0.4859(3) 0.2885(3) 0.90623(17) 0.0203(8) Uani 1 1 d . . . . .
H19 H 0.421591 0.274978 0.928989 0.024 Uiso 1 1 calc R U . . .
C20 C 0.5822(3) 0.3498(3) 0.92924(16) 0.0196(8) Uani 1 1 d . . . . .
C21 C 0.5820(4) 0.3905(3) 0.98529(17) 0.0258(8) Uani 1 1 d . . . . .
H21 H 0.516689 0.378015 1.007605 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6751(4) 0.4480(3) 1.00774(18) 0.0257(9) Uani 1 1 d . . . . .
H22 H 0.674336 0.475661 1.045333 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7712(4) 0.4657(3) 0.97487(17) 0.0230(8) Uani 1 1 d . . . . .
H23 H 0.835803 0.505191 0.990570 0.028 Uiso 1 1 calc R U . . .
C24 C 0.7742(4) 0.4268(3) 0.92000(17) 0.0203(8) Uani 1 1 d . . . . .
H24 H 0.840929 0.439275 0.898687 0.024 Uiso 1 1 calc R U . . .
C25 C 0.6783(3) 0.3682(3) 0.89513(16) 0.0175(7) Uani 1 1 d . . . . .
C26 C 0.6763(3) 0.3258(3) 0.83783(15) 0.0158(7) Uani 1 1 d . . . . .
C27 C 0.7762(3) 0.3420(3) 0.80422(16) 0.0170(7) Uani 1 1 d . . . . .
H27 H 0.838191 0.384329 0.820045 0.020 Uiso 1 1 calc R U . . .
C28 C 0.8933(3) 0.3308(3) 0.72477(16) 0.0218(8) Uani 1 1 d . . . . .
H28A H 0.959641 0.346179 0.753100 0.026 Uiso 1 1 calc R U . . .
H28B H 0.877914 0.392116 0.700323 0.026 Uiso 1 1 calc R U . . .
C29 C 0.9221(3) 0.2393(3) 0.68862(16) 0.0220(8) Uani 1 1 d . . . . .
H29A H 0.984896 0.257399 0.663055 0.026 Uiso 1 1 calc R U . . .
H29B H 0.950375 0.181597 0.713494 0.026 Uiso 1 1 calc R U . . .
C30 C 0.7989(3) 0.2666(3) 0.59845(16) 0.0204(8) Uani 1 1 d . . . . .
H30A H 0.803354 0.341180 0.606612 0.025 Uiso 1 1 calc R U . . .
H30B H 0.719762 0.252121 0.579856 0.025 Uiso 1 1 calc R U . . .
C31 C 0.8916(4) 0.2392(3) 0.55694(17) 0.0243(8) Uani 1 1 d . . . . .
H31A H 0.888743 0.164384 0.549132 0.029 Uiso 1 1 calc R U . . .
H31B H 0.970842 0.255798 0.574659 0.029 Uiso 1 1 calc R U . . .
C32 C 0.8709(4) 0.2982(4) 0.50036(18) 0.0310(9) Uani 1 1 d . . . . .
H32A H 0.924960 0.272751 0.472685 0.047 Uiso 1 1 calc R U . . .
H32B H 0.885217 0.371624 0.507224 0.047 Uiso 1 1 calc R U . . .
H32C H 0.789382 0.288105 0.485024 0.047 Uiso 1 1 calc R U . . .
Cl1 Cl 0.78932(9) 0.65481(10) 0.83551(4) 0.0382(3) Uani 1 1 d . . . . .
Cl2 Cl 0.69172(10) 0.54628(7) 0.73554(5) 0.0310(3) Uani 1 1 d . . . . .
Cl3 Cl 0.80145(9) 0.74526(8) 0.72273(4) 0.0294(2) Uani 1 1 d . . . . .
C33 C 0.7172(4) 0.6682(3) 0.76678(18) 0.0248(8) Uani 1 1 d . . . . .
H33 H 0.639502 0.702501 0.770757 0.030 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 1.880(3) . ?
Fe1 O2 1.895(3) . ?
Fe1 N1 1.926(3) . ?
Fe1 N2 2.054(3) . ?
Fe1 N3 1.918(3) . ?
Fe1 N4 2.061(3) . ?
O1 C1 1.309(5) . ?
O2 C17 1.314(5) . ?
N1 C11 1.294(5) . ?
N1 C12 1.476(5) . ?
N2 H2 1.0000 . ?
N2 C13 1.496(5) . ?
N2 C14 1.496(5) . ?
N3 C27 1.290(5) . ?
N3 C28 1.472(5) . ?
N4 H4 1.0000 . ?
N4 C29 1.492(5) . ?
N4 C30 1.496(5) . ?
C1 C2 1.430(5) . ?
C1 C10 1.419(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.348(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.429(6) . ?
C4 C5 1.410(6) . ?
C4 C9 1.418(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.421(6) . ?
C9 C10 1.451(5) . ?
C10 C11 1.437(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.513(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.516(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.522(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.426(5) . ?
C17 C26 1.413(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.358(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.430(6) . ?
C20 C21 1.414(6) . ?
C20 C25 1.417(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.421(5) . ?
C25 C26 1.447(5) . ?
C26 C27 1.440(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.509(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.523(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.534(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl1 C33 1.762(4) . ?
Cl2 C33 1.762(4) . ?
Cl3 C33 1.766(4) . ?
C33 H33 1.0000 . ?

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 94.58(12) . . ?
O1 Fe1 N1 92.02(12) . . ?
O1 Fe1 N2 175.06(12) . . ?
O1 Fe1 N3 86.96(12) . . ?
O1 Fe1 N4 90.27(12) . . ?
O2 Fe1 N1 88.21(12) . . ?
O2 Fe1 N2 87.93(12) . . ?
O2 Fe1 N3 91.69(12) . . ?
O2 Fe1 N4 173.64(12) . . ?
N1 Fe1 N2 83.80(13) . . ?
N1 Fe1 N4 95.75(12) . . ?
N2 Fe1 N4 87.55(13) . . ?
N3 Fe1 N1 178.96(14) . . ?
N3 Fe1 N2 97.23(13) . . ?
N3 Fe1 N4 84.45(12) . . ?
C1 O1 Fe1 129.0(2) . . ?
C17 O2 Fe1 128.0(2) . . ?
C11 N1 Fe1 127.6(3) . . ?
C11 N1 C12 118.1(3) . . ?
C12 N1 Fe1 114.3(2) . . ?
Fe1 N2 H2 107.0 . . ?
C13 N2 Fe1 105.8(2) . . ?
C13 N2 H2 107.0 . . ?
C13 N2 C14 112.3(3) . . ?
C14 N2 Fe1 117.2(2) . . ?
C14 N2 H2 107.0 . . ?
C27 N3 Fe1 128.9(3) . . ?
C27 N3 C28 117.4(3) . . ?
C28 N3 Fe1 113.4(2) . . ?
Fe1 N4 H4 107.1 . . ?
C29 N4 Fe1 105.9(2) . . ?
C29 N4 H4 107.1 . . ?
C29 N4 C30 111.9(3) . . ?
C30 N4 Fe1 117.3(2) . . ?
C30 N4 H4 107.1 . . ?
O1 C1 C2 116.2(3) . . ?
O1 C1 C10 125.1(3) . . ?
C10 C1 C2 118.6(4) . . ?
C1 C2 H2A 119.1 . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 H2A 119.1 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 C9 120.8(4) . . ?
C9 C4 C3 118.7(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.1(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 116.9(4) . . ?
C4 C9 C10 119.6(3) . . ?
C8 C9 C10 123.4(4) . . ?
C1 C10 C9 119.5(3) . . ?
C1 C10 C11 120.7(3) . . ?
C11 C10 C9 119.7(3) . . ?
N1 C11 C10 125.4(3) . . ?
N1 C11 H11 117.3 . . ?
C10 C11 H11 117.3 . . ?
N1 C12 H12A 110.0 . . ?
N1 C12 H12B 110.0 . . ?
N1 C12 C13 108.2(3) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
N2 C13 C12 106.8(3) . . ?
N2 C13 H13A 110.4 . . ?
N2 C13 H13B 110.4 . . ?
C12 C13 H13A 110.4 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
N2 C14 H14A 108.6 . . ?
N2 C14 H14B 108.6 . . ?
N2 C14 C15 114.7(3) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C14 C15 C16 110.3(4) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C18 115.9(3) . . ?
O2 C17 C26 125.8(3) . . ?
C26 C17 C18 118.3(3) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.1(4) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 C25 120.6(4) . . ?
C25 C20 C19 118.9(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 117.4(3) . . ?
C20 C25 C26 119.4(3) . . ?
C24 C25 C26 123.1(3) . . ?
C17 C26 C25 120.2(3) . . ?
C17 C26 C27 120.8(3) . . ?
C27 C26 C25 119.0(3) . . ?
N3 C27 C26 124.6(3) . . ?
N3 C27 H27 117.7 . . ?
C26 C27 H27 117.7 . . ?
N3 C28 H28A 110.4 . . ?
N3 C28 H28B 110.4 . . ?
N3 C28 C29 106.5(3) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
N4 C29 C28 108.0(3) . . ?
N4 C29 H29A 110.1 . . ?
N4 C29 H29B 110.1 . . ?
C28 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
N4 C30 H30A 108.9 . . ?
N4 C30 H30B 108.9 . . ?
N4 C30 C31 113.4(3) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C30 C31 C32 111.1(3) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1 C33 Cl2 110.0(2) . . ?
Cl1 C33 Cl3 110.5(2) . . ?
Cl1 C33 H33 108.6 . . ?
Cl2 C33 Cl3 110.5(2) . . ?
Cl2 C33 H33 108.6 . . ?
Cl3 C33 H33 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C2 -177.9(3) . . . . ?
Fe1 O1 C1 C10 -1.0(5) . . . . ?
Fe1 O2 C17 C18 -172.7(3) . . . . ?
Fe1 O2 C17 C26 6.1(5) . . . . ?
Fe1 N1 C11 C10 4.3(5) . . . . ?
Fe1 N1 C12 C13 25.9(4) . . . . ?
Fe1 N2 C13 C12 46.0(3) . . . . ?
Fe1 N2 C14 C15 179.7(3) . . . . ?
Fe1 N3 C27 C26 3.1(6) . . . . ?
Fe1 N3 C28 C29 -36.0(4) . . . . ?
Fe1 N4 C29 C28 -41.5(3) . . . . ?
Fe1 N4 C30 C31 -170.0(3) . . . . ?
O1 Fe1 O2 C17 -91.7(3) . . . . ?
O1 C1 C2 C3 176.8(4) . . . . ?
O1 C1 C10 C9 -178.1(3) . . . . ?
O1 C1 C10 C11 -0.9(6) . . . . ?
O2 Fe1 O1 C1 -85.3(3) . . . . ?
O2 C17 C18 C19 -179.4(4) . . . . ?
O2 C17 C26 C25 179.5(3) . . . . ?
O2 C17 C26 C27 -2.0(6) . . . . ?
N1 Fe1 O1 C1 3.0(3) . . . . ?
N1 Fe1 O2 C17 176.4(3) . . . . ?
N1 C12 C13 N2 -47.2(4) . . . . ?
N2 Fe1 O2 C17 92.6(3) . . . . ?
N2 C14 C15 C16 167.7(4) . . . . ?
N3 Fe1 O1 C1 -176.8(3) . . . . ?
N3 Fe1 O2 C17 -4.6(3) . . . . ?
N3 C28 C29 N4 50.7(4) . . . . ?
N4 Fe1 O1 C1 98.8(3) . . . . ?
N4 C30 C31 C32 178.4(3) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C1 C10 C11 N1 -0.9(6) . . . . ?
C2 C1 C10 C9 -1.3(5) . . . . ?
C2 C1 C10 C11 175.9(3) . . . . ?
C2 C3 C4 C5 -178.3(4) . . . . ?
C2 C3 C4 C9 1.6(6) . . . . ?
C3 C4 C5 C6 -178.5(4) . . . . ?
C3 C4 C9 C8 178.3(4) . . . . ?
C3 C4 C9 C10 -3.2(6) . . . . ?
C4 C5 C6 C7 -0.5(7) . . . . ?
C4 C9 C10 C1 3.0(5) . . . . ?
C4 C9 C10 C11 -174.2(3) . . . . ?
C5 C4 C9 C8 -1.9(6) . . . . ?
C5 C4 C9 C10 176.7(4) . . . . ?
C5 C6 C7 C8 -0.4(7) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C7 C8 C9 C4 1.0(6) . . . . ?
C7 C8 C9 C10 -177.5(4) . . . . ?
C8 C9 C10 C1 -178.5(3) . . . . ?
C8 C9 C10 C11 4.3(5) . . . . ?
C9 C4 C5 C6 1.7(7) . . . . ?
C9 C10 C11 N1 176.4(3) . . . . ?
C10 C1 C2 C3 -0.3(6) . . . . ?
C11 N1 C12 C13 -152.2(3) . . . . ?
C12 N1 C11 C10 -177.9(3) . . . . ?
C13 N2 C14 C15 57.0(4) . . . . ?
C14 N2 C13 C12 175.0(3) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C17 C26 C27 N3 -2.7(6) . . . . ?
C18 C17 C26 C25 -1.8(5) . . . . ?
C18 C17 C26 C27 176.7(3) . . . . ?
C18 C19 C20 C21 179.8(4) . . . . ?
C18 C19 C20 C25 -0.8(6) . . . . ?
C19 C20 C21 C22 179.0(4) . . . . ?
C19 C20 C25 C24 -178.1(4) . . . . ?
C19 C20 C25 C26 0.7(5) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C20 C25 C26 C17 0.6(5) . . . . ?
C20 C25 C26 C27 -177.9(3) . . . . ?
C21 C20 C25 C24 1.3(6) . . . . ?
C21 C20 C25 C26 -179.9(4) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C23 C24 C25 C20 -1.4(6) . . . . ?
C23 C24 C25 C26 179.8(4) . . . . ?
C24 C25 C26 C17 179.3(4) . . . . ?
C24 C25 C26 C27 0.8(6) . . . . ?
C25 C20 C21 C22 -0.4(6) . . . . ?
C25 C26 C27 N3 175.8(3) . . . . ?
C26 C17 C18 C19 1.7(6) . . . . ?
C27 N3 C28 C29 148.6(3) . . . . ?
C28 N3 C27 C26 177.7(3) . . . . ?
C29 N4 C30 C31 67.3(4) . . . . ?
C30 N4 C29 C28 87.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.329
_oxdiff_exptl_absorpt_empirical_full_min 0.347
####################################################################### 
# 
# 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_uh109-150k
_database_code_depnum_ccdc_archive 'CCDC 2259258'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2020-04-23
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C32 H38 Fe N4 O2, C H Cl3'
_chemical_formula_sum            'C33 H39 Cl3 Fe I N4 O2'
_chemical_formula_weight         812.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C33H39Cl3FeIN4O2
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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.38862(17)
_cell_length_b                   13.0145(2)
_cell_length_c                   23.4046(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.6869(14)
_cell_angle_gamma                90
_cell_volume                     3461.78(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14870
_cell_measurement_temperature    150.0(5)
_cell_measurement_theta_max      68.3470
_cell_measurement_theta_min      3.7600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.908
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.76a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 1 0.0695
1 5 -5 0.0841
2 5 -2 0.0779
0 0 -1 0.2086
1 -1 -5 0.2183
1 5 2 0.1218
-2 0 -5 0.1843
1 -5 2 0.0131
0 5 -2 0.0556
0 1 5 0.1895
5 0 -1 0.1077
2 -2 5 0.1285

_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.086
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
-4.9974 0.0104 1.0044 -0.0296 -0.5094 -0.4432
0.9951 4.9937 -4.9901 -0.6274 0.2723 -0.0485
1.9943 4.9871 -1.9954 -0.5876 0.2310 0.1911
0.0001 0.0014 -0.9986 -0.0106 0.0447 -0.0472
1.0008 -0.9930 -4.9951 0.0716 0.3254 -0.1557
0.9945 4.9838 2.0003 -0.5534 -0.0408 0.2818
-1.9986 0.0119 -4.9908 -0.0690 0.0377 -0.4321
1.0041 -4.9942 1.9919 0.6118 0.0478 0.1031
-0.0046 4.9918 -1.9931 -0.6037 0.0451 -0.0050
-0.0013 0.9907 4.9940 -0.0636 -0.2325 0.2538
4.9974 -0.0104 -1.0044 0.0296 0.5094 0.4432
2.0005 -2.0075 4.9891 0.3020 -0.0200 0.3963

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26930
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.596
_diffrn_reflns_theta_min         3.785
_diffrn_ambient_temperature      150.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -26.00   0.50    0.50    --  -40.91 161.00-161.00  170
  2  ω    -84.00   0.00   0.50    0.50    --  -40.91 117.00  48.00  168
  3  ω   -105.00 -54.00   0.50    0.50    --  -40.91-161.00 169.00  102
  4  ω     27.00 111.00   0.50    0.50    --   40.91-161.00 169.00  168
  5  ω      0.00  84.00   0.50    0.50    --   40.91-117.00 -39.00  168
  6  ω     54.00 105.00   0.50    0.50    --   40.91 161.00-161.00  102
  7  ω     32.00 109.00   0.50    2.00    --   96.59-117.00 -39.00  154
  8  ω     32.00 136.00   0.50    2.00    --   96.59-161.00 169.00  208
  9  ω     81.00 157.00   0.50    2.00    --   96.59 117.00  48.00  152
 10  ω     53.00 157.00   0.50    2.00    --   96.59 161.00-161.00  208
 11  ω   -109.00 -32.00   0.50    0.50    --  -40.91 -25.00  90.00  154
 12  ω   -105.00 -29.00   0.50    0.50    --  -40.91 -37.00-180.00  152
 13  ω     25.00 104.00   0.50    0.50    --   40.91  50.00-120.00  158
 14  ω    -23.00  61.00   0.50    0.50    --   40.91 -63.00 -60.00  168
 15  ω    -22.00  57.00   0.50    0.50    --   40.91 -50.00   0.00  158
 16  ω     29.00 105.00   0.50    0.50    --   40.91  37.00  90.00  152
 17  ω     21.00 105.00   0.50    0.50    --   40.91  63.00  30.00  168
 18  ω     32.00 109.00   0.50    0.50    --   40.91  25.00 -90.00  154
 19  ω     27.00 105.00   0.50    2.00    --   96.59 -96.00 -30.00  156
 20  ω     83.00 157.00   0.50    2.00    --   96.59  77.00-180.00  148
 21  ω     88.00 157.00   0.50    2.00    --   96.59  25.00 -30.00  138
 22  ω     43.00 109.00   0.50    2.00    --   96.59-117.00  30.00  132
 23  ω     84.00 110.00   0.50    2.00    --   96.59  17.00-120.00   52
 24  ω     32.00 104.00   0.50    2.00    --   96.59-117.00 150.00  144
 25  ω    131.00 157.00   0.50    2.00    --   96.59   8.00  90.00   52
 26  ω     70.00 116.00   0.50    2.00    --   96.59   8.00  90.00   92
 27  ω     34.00 110.00   0.50    2.00    --   96.59 -42.00 -60.00  152
 28  ω     33.00  91.00   0.50    2.00    --   96.59 -59.00 -90.00  116
 29  ω    103.00 136.00   0.50    2.00    --   96.59  96.00  90.00   66
 30  ω     89.00 123.00   0.50    2.00    --   96.59  25.00  90.00   68
 31  ω     69.00 104.00   0.50    2.00    --   96.59 -96.00 150.00   70
 32  ω     31.00 105.00   0.50    2.00    --   96.59 -25.00 -90.00  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      0.0077822000
_diffrn_orient_matrix_UB_12      -0.1167715000
_diffrn_orient_matrix_UB_13      0.0104308000
_diffrn_orient_matrix_UB_21      0.0929191000
_diffrn_orient_matrix_UB_22      -0.0087560000
_diffrn_orient_matrix_UB_23      -0.0447923000
_diffrn_orient_matrix_UB_31      0.0982312000
_diffrn_orient_matrix_UB_32      0.0179583000
_diffrn_orient_matrix_UB_33      0.0472770000
_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                5662
_reflns_number_total             6334
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         2.069
_refine_diff_density_min         -2.280
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      1.056
_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)+(0.1359P)²+2.5536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.1890
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C18(H18), C19(H19),
  C21(H21), C22(H22), C23(H23), C24(H24), C27(H27)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.09578(3) 1.05277(3) 0.36262(2) 0.03666(17) Uani 1 1 d . . . . .
Fe1 Fe 0.32261(6) 0.77981(6) 0.29175(3) 0.0211(2) Uani 1 1 d . . . . .
O1 O 0.3748(3) 0.6575(3) 0.32854(14) 0.0274(7) Uani 1 1 d . . . . .
O2 O 0.4333(3) 0.7739(3) 0.23468(14) 0.0263(7) Uani 1 1 d . . . . .
N1 N 0.4343(3) 0.8612(3) 0.33834(16) 0.0230(8) Uani 1 1 d . . . . .
N2 N 0.2707(4) 0.9216(3) 0.25872(17) 0.0260(8) Uani 1 1 d . . . . .
H2 H 0.209668 0.948901 0.283602 0.031 Uiso 1 1 calc R U . . .
N3 N 0.2120(3) 0.6969(3) 0.24592(17) 0.0232(8) Uani 1 1 d . . . . .
N4 N 0.1864(3) 0.7911(3) 0.34650(16) 0.0246(8) Uani 1 1 d . . . . .
H4 H 0.178043 0.865442 0.356257 0.030 Uiso 1 1 calc R U . . .
C1 C 0.4598(4) 0.6444(4) 0.3676(2) 0.0277(10) Uani 1 1 d . . . . .
C2 C 0.4762(5) 0.5405(4) 0.3890(3) 0.0350(12) Uani 1 1 d . . . . .
H2A H 0.428670 0.486728 0.372669 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5579(5) 0.5190(5) 0.4316(3) 0.0418(13) Uani 1 1 d . . . . .
H3 H 0.566141 0.450051 0.444513 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6317(5) 0.5954(5) 0.4577(2) 0.0353(12) Uani 1 1 d . . . . .
C5 C 0.7143(6) 0.5718(6) 0.5032(3) 0.0462(15) Uani 1 1 d . . . . .
H5 H 0.719364 0.503099 0.516916 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7868(5) 0.6437(6) 0.5280(3) 0.0464(15) Uani 1 1 d . . . . .
H6 H 0.840868 0.625701 0.558982 0.056 Uiso 1 1 calc R U . . .
C7 C 0.7812(5) 0.7450(5) 0.5076(2) 0.0389(13) Uani 1 1 d . . . . .
H7 H 0.833415 0.795533 0.523943 0.047 Uiso 1 1 calc R U . . .
C8 C 0.6996(5) 0.7714(4) 0.4635(2) 0.0333(11) Uani 1 1 d . . . . .
H8 H 0.696048 0.840518 0.450511 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6214(4) 0.6985(4) 0.4375(2) 0.0280(10) Uani 1 1 d . . . . .
C10 C 0.5321(4) 0.7234(4) 0.3927(2) 0.0264(10) Uani 1 1 d . . . . .
C11 C 0.5145(4) 0.8290(4) 0.3761(2) 0.0246(9) Uani 1 1 d . . . . .
H11 H 0.565440 0.878836 0.393990 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4258(4) 0.9725(4) 0.3278(2) 0.0273(10) Uani 1 1 d . . . . .
H12A H 0.504778 1.004305 0.332820 0.033 Uiso 1 1 calc R U . . .
H12B H 0.374481 1.004702 0.355269 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3750(4) 0.9891(4) 0.2672(2) 0.0275(10) Uani 1 1 d . . . . .
H13A H 0.351898 1.061909 0.261439 0.033 Uiso 1 1 calc R U . . .
H13B H 0.433886 0.971480 0.239462 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2179(5) 0.9223(4) 0.1989(2) 0.0311(11) Uani 1 1 d . . . . .
H14A H 0.148821 0.876015 0.196557 0.037 Uiso 1 1 calc R U . . .
H14B H 0.276106 0.894287 0.173399 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1794(6) 1.0278(5) 0.1771(2) 0.0405(13) Uani 1 1 d . . . . .
H15A H 0.249508 1.070219 0.170707 0.049 Uiso 1 1 calc R U . . .
H15B H 0.133728 1.062615 0.205999 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1038(7) 1.0174(6) 0.1210(3) 0.0527(17) Uani 1 1 d . . . . .
H16A H 0.149940 0.984858 0.092090 0.079 Uiso 1 1 calc R U . . .
H16B H 0.078233 1.085723 0.107654 0.079 Uiso 1 1 calc R U . . .
H16C H 0.034647 0.975108 0.127363 0.079 Uiso 1 1 calc R U . . .
C17 C 0.4206(4) 0.7323(4) 0.1832(2) 0.0254(10) Uani 1 1 d . . . . .
C18 C 0.5147(4) 0.7499(4) 0.1472(2) 0.0310(11) Uani 1 1 d . . . . .
H18 H 0.579995 0.790242 0.160967 0.037 Uiso 1 1 calc R U . . .
C19 C 0.5130(4) 0.7102(4) 0.0935(2) 0.0311(11) Uani 1 1 d . . . . .
H19 H 0.577600 0.722782 0.070731 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4166(4) 0.6501(4) 0.0704(2) 0.0286(10) Uani 1 1 d . . . . .
C21 C 0.4165(5) 0.6088(5) 0.0147(2) 0.0348(11) Uani 1 1 d . . . . .
H21 H 0.481951 0.620607 -0.007646 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3238(6) 0.5520(4) -0.0076(2) 0.0379(13) Uani 1 1 d . . . . .
H22 H 0.324371 0.524887 -0.045254 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2280(5) 0.5343(4) 0.0255(2) 0.0339(11) Uani 1 1 d . . . . .
H23 H 0.163688 0.494538 0.009919 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2248(5) 0.5730(4) 0.0800(2) 0.0283(10) Uani 1 1 d . . . . .
H24 H 0.158251 0.560322 0.101414 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3203(4) 0.6317(4) 0.1045(2) 0.0254(10) Uani 1 1 d . . . . .
C26 C 0.3230(4) 0.6749(4) 0.1619(2) 0.0226(9) Uani 1 1 d . . . . .
C27 C 0.2238(4) 0.6585(4) 0.1956(2) 0.0242(9) Uani 1 1 d . . . . .
H27 H 0.162055 0.616193 0.179803 0.029 Uiso 1 1 calc R U . . .
C28 C 0.1060(4) 0.6694(4) 0.2757(2) 0.0281(10) Uani 1 1 d . . . . .
H28A H 0.121144 0.608025 0.300040 0.034 Uiso 1 1 calc R U . . .
H28B H 0.039435 0.654297 0.247613 0.034 Uiso 1 1 calc R U . . .
C29 C 0.0783(4) 0.7607(4) 0.3117(2) 0.0291(10) Uani 1 1 d . . . . .
H29A H 0.050665 0.818504 0.286828 0.035 Uiso 1 1 calc R U . . .
H29B H 0.015110 0.743065 0.337154 0.035 Uiso 1 1 calc R U . . .
C30 C 0.2000(4) 0.7334(4) 0.4017(2) 0.0276(10) Uani 1 1 d . . . . .
H30A H 0.278851 0.747955 0.420137 0.033 Uiso 1 1 calc R U . . .
H30B H 0.195781 0.658881 0.393365 0.033 Uiso 1 1 calc R U . . .
C31 C 0.1075(5) 0.7600(5) 0.4434(2) 0.0341(12) Uani 1 1 d . . . . .
H31A H 0.109828 0.834726 0.451304 0.041 Uiso 1 1 calc R U . . .
H31B H 0.028449 0.743016 0.425896 0.041 Uiso 1 1 calc R U . . .
C32 C 0.1284(6) 0.7014(5) 0.4992(2) 0.0423(13) Uani 1 1 d . . . . .
H32A H 0.107695 0.628958 0.493050 0.063 Uiso 1 1 calc R U . . .
H32B H 0.079537 0.730645 0.528101 0.063 Uiso 1 1 calc R U . . .
H32C H 0.211565 0.706669 0.512551 0.063 Uiso 1 1 calc R U . . .
Cl1 Cl 0.78847(12) 0.84538(16) 0.33419(6) 0.0526(4) Uani 1 1 d . . . . .
Cl2 Cl 0.80174(12) 0.75534(11) 0.22188(6) 0.0414(3) Uani 1 1 d . . . . .
Cl3 Cl 0.69190(13) 0.95368(10) 0.23472(7) 0.0434(4) Uani 1 1 d . . . . .
C33 C 0.7176(5) 0.8323(4) 0.2658(2) 0.0346(11) Uani 1 1 d . . . . .
H33 H 0.640075 0.797871 0.269732 0.042 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 1.887(4) . ?
Fe1 O2 1.896(3) . ?
Fe1 N1 1.937(4) . ?
Fe1 N2 2.072(4) . ?
Fe1 N3 1.930(4) . ?
Fe1 N4 2.080(4) . ?
O1 C1 1.299(6) . ?
O2 C17 1.320(6) . ?
N1 C11 1.299(6) . ?
N1 C12 1.471(6) . ?
N2 H2 1.0000 . ?
N2 C13 1.481(6) . ?
N2 C14 1.487(6) . ?
N3 C27 1.293(6) . ?
N3 C28 1.476(6) . ?
N4 H4 1.0000 . ?
N4 C29 1.486(6) . ?
N4 C30 1.493(6) . ?
C1 C2 1.449(7) . ?
C1 C10 1.421(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.348(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(9) . ?
C4 C5 1.409(9) . ?
C4 C9 1.425(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.354(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.412(8) . ?
C9 C10 1.449(7) . ?
C10 C11 1.439(7) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.512(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.520(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.528(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.425(7) . ?
C17 C26 1.403(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.357(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.425(8) . ?
C20 C21 1.410(7) . ?
C20 C25 1.419(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.419(7) . ?
C25 C26 1.455(7) . ?
C26 C27 1.435(6) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.503(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.521(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.519(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl1 C33 1.754(6) . ?
Cl2 C33 1.761(5) . ?
Cl3 C33 1.756(6) . ?
C33 H33 1.0000 . ?

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 94.78(15) . . ?
O1 Fe1 N1 91.63(16) . . ?
O1 Fe1 N2 174.36(16) . . ?
O1 Fe1 N3 87.56(16) . . ?
O1 Fe1 N4 90.23(16) . . ?
O2 Fe1 N1 88.64(15) . . ?
O2 Fe1 N2 87.71(16) . . ?
O2 Fe1 N3 91.47(15) . . ?
O2 Fe1 N4 173.13(15) . . ?
N1 Fe1 N2 83.36(17) . . ?
N1 Fe1 N4 95.93(16) . . ?
N2 Fe1 N4 87.73(16) . . ?
N3 Fe1 N1 179.18(18) . . ?
N3 Fe1 N2 97.46(17) . . ?
N3 Fe1 N4 84.03(16) . . ?
C1 O1 Fe1 129.1(3) . . ?
C17 O2 Fe1 128.3(3) . . ?
C11 N1 Fe1 127.8(3) . . ?
C11 N1 C12 117.9(4) . . ?
C12 N1 Fe1 114.2(3) . . ?
Fe1 N2 H2 107.0 . . ?
C13 N2 Fe1 105.7(3) . . ?
C13 N2 H2 107.0 . . ?
C13 N2 C14 113.2(4) . . ?
C14 N2 Fe1 116.5(3) . . ?
C14 N2 H2 107.0 . . ?
C27 N3 Fe1 128.2(3) . . ?
C27 N3 C28 118.1(4) . . ?
C28 N3 Fe1 113.4(3) . . ?
Fe1 N4 H4 107.2 . . ?
C29 N4 Fe1 105.6(3) . . ?
C29 N4 H4 107.2 . . ?
C29 N4 C30 112.1(4) . . ?
C30 N4 Fe1 117.2(3) . . ?
C30 N4 H4 107.2 . . ?
O1 C1 C2 116.0(5) . . ?
O1 C1 C10 125.6(5) . . ?
C10 C1 C2 118.3(5) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 C1 121.1(5) . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.4(6) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C9 118.9(5) . . ?
C5 C4 C3 121.5(6) . . ?
C5 C4 C9 119.6(6) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.1(6) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(6) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.9(6) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.9(6) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 119.3(5) . . ?
C8 C9 C4 116.9(5) . . ?
C8 C9 C10 123.7(5) . . ?
C1 C10 C9 119.9(5) . . ?
C1 C10 C11 120.7(5) . . ?
C11 C10 C9 119.3(5) . . ?
N1 C11 C10 125.0(4) . . ?
N1 C11 H11 117.5 . . ?
C10 C11 H11 117.5 . . ?
N1 C12 H12A 110.0 . . ?
N1 C12 H12B 110.0 . . ?
N1 C12 C13 108.4(4) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
N2 C13 C12 107.2(4) . . ?
N2 C13 H13A 110.3 . . ?
N2 C13 H13B 110.3 . . ?
C12 C13 H13A 110.3 . . ?
C12 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
N2 C14 H14A 108.7 . . ?
N2 C14 H14B 108.7 . . ?
N2 C14 C15 114.4(5) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C14 C15 C16 110.1(5) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C18 115.6(4) . . ?
O2 C17 C26 125.5(4) . . ?
C26 C17 C18 118.9(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.7(5) . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 C25 120.1(5) . . ?
C25 C20 C19 118.9(5) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(5) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C26 118.9(4) . . ?
C24 C25 C20 117.6(4) . . ?
C24 C25 C26 123.5(4) . . ?
C17 C26 C25 120.2(4) . . ?
C17 C26 C27 121.1(4) . . ?
C27 C26 C25 118.6(4) . . ?
N3 C27 C26 125.1(4) . . ?
N3 C27 H27 117.5 . . ?
C26 C27 H27 117.5 . . ?
N3 C28 H28A 110.5 . . ?
N3 C28 H28B 110.5 . . ?
N3 C28 C29 106.3(4) . . ?
H28A C28 H28B 108.7 . . ?
C29 C28 H28A 110.5 . . ?
C29 C28 H28B 110.5 . . ?
N4 C29 C28 108.8(4) . . ?
N4 C29 H29A 109.9 . . ?
N4 C29 H29B 109.9 . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
N4 C30 H30A 108.8 . . ?
N4 C30 H30B 108.8 . . ?
N4 C30 C31 113.8(4) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 111.2(5) . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1 C33 Cl2 110.6(3) . . ?
Cl1 C33 Cl3 110.2(3) . . ?
Cl1 C33 H33 108.4 . . ?
Cl2 C33 H33 108.4 . . ?
Cl3 C33 Cl2 110.6(3) . . ?
Cl3 C33 H33 108.4 . . ?

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 C1 C2 178.1(4) . . . . ?
Fe1 O1 C1 C10 1.7(7) . . . . ?
Fe1 O2 C17 C18 173.2(3) . . . . ?
Fe1 O2 C17 C26 -5.9(7) . . . . ?
Fe1 N1 C11 C10 -3.3(7) . . . . ?
Fe1 N1 C12 C13 -26.1(5) . . . . ?
Fe1 N2 C13 C12 -45.8(4) . . . . ?
Fe1 N2 C14 C15 179.0(4) . . . . ?
Fe1 N3 C27 C26 -3.2(7) . . . . ?
Fe1 N3 C28 C29 36.0(5) . . . . ?
Fe1 N4 C29 C28 41.8(4) . . . . ?
Fe1 N4 C30 C31 170.1(3) . . . . ?
O1 Fe1 O2 C17 92.3(4) . . . . ?
O1 C1 C2 C3 -176.6(5) . . . . ?
O1 C1 C10 C9 177.8(4) . . . . ?
O1 C1 C10 C11 0.6(8) . . . . ?
O2 Fe1 O1 C1 85.5(4) . . . . ?
O2 C17 C18 C19 179.2(5) . . . . ?
O2 C17 C26 C25 -179.1(4) . . . . ?
O2 C17 C26 C27 1.6(7) . . . . ?
N1 Fe1 O1 C1 -3.3(4) . . . . ?
N1 Fe1 O2 C17 -176.2(4) . . . . ?
N1 C12 C13 N2 47.5(5) . . . . ?
N2 Fe1 O2 C17 -92.8(4) . . . . ?
N2 C14 C15 C16 -168.0(5) . . . . ?
N3 Fe1 O1 C1 176.8(4) . . . . ?
N3 Fe1 O2 C17 4.6(4) . . . . ?
N3 C28 C29 N4 -51.1(5) . . . . ?
N4 Fe1 O1 C1 -99.2(4) . . . . ?
N4 C30 C31 C32 -178.2(5) . . . . ?
C1 C2 C3 C4 -0.1(10) . . . . ?
C1 C10 C11 N1 0.3(7) . . . . ?
C2 C1 C10 C9 1.5(7) . . . . ?
C2 C1 C10 C11 -175.8(5) . . . . ?
C2 C3 C4 C5 178.3(6) . . . . ?
C2 C3 C4 C9 -1.4(9) . . . . ?
C3 C4 C5 C6 179.0(6) . . . . ?
C3 C4 C9 C8 -178.0(5) . . . . ?
C3 C4 C9 C10 3.0(8) . . . . ?
C4 C5 C6 C7 -0.9(10) . . . . ?
C4 C9 C10 C1 -3.0(7) . . . . ?
C4 C9 C10 C11 174.3(4) . . . . ?
C5 C4 C9 C8 2.3(8) . . . . ?
C5 C4 C9 C10 -176.7(5) . . . . ?
C5 C6 C7 C8 2.0(10) . . . . ?
C6 C7 C8 C9 -0.9(9) . . . . ?
C7 C8 C9 C4 -1.3(8) . . . . ?
C7 C8 C9 C10 177.8(5) . . . . ?
C8 C9 C10 C1 177.9(5) . . . . ?
C8 C9 C10 C11 -4.7(7) . . . . ?
C9 C4 C5 C6 -1.3(9) . . . . ?
C9 C10 C11 N1 -177.0(4) . . . . ?
C10 C1 C2 C3 0.0(8) . . . . ?
C11 N1 C12 C13 152.9(4) . . . . ?
C12 N1 C11 C10 177.9(4) . . . . ?
C13 N2 C14 C15 -58.1(6) . . . . ?
C14 N2 C13 C12 -174.5(4) . . . . ?
C17 C18 C19 C20 0.7(8) . . . . ?
C17 C26 C27 N3 3.1(8) . . . . ?
C18 C17 C26 C25 1.8(7) . . . . ?
C18 C17 C26 C27 -177.4(4) . . . . ?
C18 C19 C20 C21 -179.5(5) . . . . ?
C18 C19 C20 C25 0.1(8) . . . . ?
C19 C20 C21 C22 -179.4(5) . . . . ?
C19 C20 C25 C24 179.0(5) . . . . ?
C19 C20 C25 C26 0.1(7) . . . . ?
C20 C21 C22 C23 -0.4(9) . . . . ?
C20 C25 C26 C17 -1.1(7) . . . . ?
C20 C25 C26 C27 178.2(4) . . . . ?
C21 C20 C25 C24 -1.4(7) . . . . ?
C21 C20 C25 C26 179.7(5) . . . . ?
C21 C22 C23 C24 0.2(9) . . . . ?
C22 C23 C24 C25 -0.7(8) . . . . ?
C23 C24 C25 C20 1.2(8) . . . . ?
C23 C24 C25 C26 -179.9(5) . . . . ?
C24 C25 C26 C17 -179.9(5) . . . . ?
C24 C25 C26 C27 -0.6(7) . . . . ?
C25 C20 C21 C22 1.0(8) . . . . ?
C25 C26 C27 N3 -176.2(5) . . . . ?
C26 C17 C18 C19 -1.7(8) . . . . ?
C27 N3 C28 C29 -148.5(4) . . . . ?
C28 N3 C27 C26 -177.9(5) . . . . ?
C29 N4 C30 C31 -67.6(5) . . . . ?
C30 N4 C29 C28 -86.9(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 4.739
_oxdiff_exptl_absorpt_empirical_full_min 0.337
####################################################################### 
# 
# 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_UH109-RT
_database_code_depnum_ccdc_archive 'CCDC 2259256'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2020-04-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_chemical_formula_moiety         'I, C32 H38 Fe N4 O2, C H Cl3'
_chemical_formula_sum            'C33 H39 Cl3 Fe I N4 O2'
_chemical_formula_weight         812.810
_chemical_oxdiff_formula         C33H39Cl3FeIN4O2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe -1.15373 3.21308 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.54644(13)
_cell_length_b                   13.04848(16)
_cell_length_c                   23.9438(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.0092(10)
_cell_angle_gamma                90
_cell_volume                     3602.48(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14513
_cell_measurement_temperature    295.9
_cell_measurement_theta_max      68.3500
_cell_measurement_theta_min      1.8880
_exptl_absorpt_coefficient_mu    12.405
_exptl_absorpt_correction_T_max  0.457
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.76a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             1649.094
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 4 -3 0.0241
5 0 -2 0.0657
1 1 5 0.0816
-1 -1 -5 0.0983
4 2 -5 0.0301
-1 1 1 0.1101
0 -2 5 0.1369
-5 -5 4 0.0726
0 -1 0 0.1575
5 5 -1 0.0204
3 -5 -5 0.1525
0 0 1 0.0951
2 -3 -5 0.1452
1 -1 5 0.1375
1 2 -5 0.0223
0 -5 3 0.1349
-5 3 -1 0.1173

_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.096
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9974 4.0065 -2.9841 0.0801 0.8280 0.0430
5.0007 0.0042 -1.9819 0.0473 0.5292 0.4139
0.9990 1.0023 5.0205 -0.3455 0.1465 -0.0061
-0.9990 -1.0023 -5.0205 0.3455 -0.1465 0.0061
3.9991 2.0041 -4.9956 0.2407 0.5903 0.1437
-1.0010 0.9999 0.9985 -0.0559 -0.0363 -0.1749
0.0013 -2.0005 5.0149 -0.3056 -0.1765 0.1885
-4.9967 -5.0070 3.9870 -0.1365 -0.9072 0.0502
0.0008 -1.0006 -0.0002 0.0079 -0.0732 0.0926
4.9965 5.0075 -0.9777 -0.0563 0.8891 -0.0482
3.0048 -5.0011 -5.0020 0.3120 -0.0255 0.7086
-0.0001 0.0002 1.0031 -0.0643 -0.0060 0.0007
2.0030 -3.0008 -5.0064 0.3125 0.0175 0.4404
1.0006 -0.9990 5.0200 -0.3298 0.0001 0.1790
0.9988 2.0014 -5.0101 0.2894 0.2800 -0.1054
0.0039 -5.0026 3.0081 -0.1535 -0.3840 0.4648
-5.0029 2.9972 -1.0266 0.1219 -0.2916 -0.6936

_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9892
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29102
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9892
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.78
_diffrn_reflns_theta_min         3.70
_diffrn_ambient_temperature      295.9
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  22.00   0.50    0.45    --  -40.91  51.00 169.00  160
  2  ω   -104.00 -24.00   0.50    0.45    --  -40.91 -51.00  23.00  160
  3  ω     24.00 104.00   0.50    0.45    --   40.91  51.00 169.00  160
  4  ω     34.00 113.00   0.50    1.80    --   96.59 -51.00  23.00  158
  5  ω     80.00 157.00   0.50    1.80    --   96.59  51.00 169.00  154
  6  ω   -109.00 -32.00   0.50    0.45    --  -40.91 -25.00  30.00  154
  7  ω    -27.00  50.00   0.50    0.45    --   40.91 -25.00-150.00  154
  8  ω    -22.00  57.00   0.50    0.45    --   40.91 -50.00-120.00  158
  9  ω     29.00 105.00   0.50    0.45    --   40.91  37.00 -90.00  152
 10  ω     19.00 114.00   0.50    0.45    --   40.91  12.00   0.00  190
 11  ω    -22.00  58.00   0.50    0.45    --   40.91 -51.00  23.00  160
 12  ω    -22.00  57.00   0.50    0.45    --   40.91 -50.00 -90.00  158
 13  ω     29.00 105.00   0.50    0.45    --   40.91  37.00 150.00  152
 14  ω    -27.00  50.00   0.50    0.45    --   40.91 -25.00 -60.00  154
 15  ω     26.00 110.00   0.50    1.80    --   96.59 -17.00 150.00  168
 16  ω     81.00 157.00   0.50    1.80    --   96.59  50.00 150.00  152
 17  ω     33.00 126.00   0.50    1.80    --   96.59-144.00 -90.00  186
 18  ω     88.00 157.00   0.50    1.80    --   96.59  25.00  30.00  138
 19  ω     81.00 157.00   0.50    1.80    --   96.59  50.00 120.00  152
 20  ω     34.00 110.00   0.50    1.80    --   96.59 -42.00 150.00  152
 21  ω     32.00 109.00   0.50    1.80    --   96.59-117.00 -30.00  154
 22  ω     87.00 157.00   0.50    1.80    --   96.59  33.00 120.00  140
 23  ω     31.00 106.00   0.50    1.80    --   96.59 -33.00 -30.00  150
 24  ω     81.00 157.00   0.50    1.80    --   96.59 117.00   0.00  152
 25  ω     34.00 113.00   0.50    1.80    --   96.59 -50.00-120.00  158
 26  ω     67.00 157.00   0.50    1.80    --   96.59   8.00 120.00  180
 27  ω   -104.00 -36.00   0.50    0.45    --  -40.91 -63.00-120.00  136
 28  ω   -104.00 -21.00   0.50    0.45    --  -40.91 -63.00 -30.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0159255000
_diffrn_orient_matrix_UB_12      -0.0078625000
_diffrn_orient_matrix_UB_13      -0.0640792000
_diffrn_orient_matrix_UB_21      0.1033835000
_diffrn_orient_matrix_UB_22      0.0732264000
_diffrn_orient_matrix_UB_23      -0.0060173000
_diffrn_orient_matrix_UB_31      0.0831217000
_diffrn_orient_matrix_UB_32      -0.0924345000
_diffrn_orient_matrix_UB_33      0.0006924000
_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         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                5459
_reflns_number_total             6587
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.1327
_refine_diff_density_min         -1.1569
_refine_diff_density_rms         0.1045
_refine_ls_d_res_high            0.8270
_refine_ls_d_res_low             11.9554
_refine_ls_goodness_of_fit_ref   1.0275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    77
_refine_ls_number_parameters     544
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.0266
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0938P)²+4.2341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1632
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15B-C14
 1.54 with sigma of 0.02
 C15A-C16A
 1.54 with sigma of 0.02
 C15B-C16B
 1.54 with sigma of 0.02
 C14-C15A
 1.54 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C15B, C16B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15A, C16A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H14c)=Sof(H14d)=Sof(C15B)=Sof(H15c)=Sof(H15d)=Sof(C16B)=Sof(H16d)=
 Sof(H16e)=Sof(H16f)=1-FVAR(1)
 Sof(H14a)=Sof(H14b)=Sof(C15A)=Sof(H15a)=Sof(H15b)=Sof(C16A)=Sof(H16a)=
 Sof(H16b)=Sof(H16c)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b), C14(H14c,H14d), C28(H28a,
 H28b), C29(H29a,H29b), C30(H30a,H30b), C31(H31a,H31b), C15A(H15a,H15b),
 C15B(H15c,H15d)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2a), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C18(H18), C19(H19),
  C21(H21), C22(H22), C23(H23), C24(H24), C27(H27)
5.d Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C16A(H16a,H16b,H16c), C16B(H16d,H16e,H16f)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
I1 I 0.09843(4) -0.04934(4) 0.36199(2) 0.0682(3) Uani 1.000000 . . .
Fe1 Fe 0.33244(8) 0.22423(8) 0.28907(4) 0.0443(3) Uani 1.000000 . . .
O1 O 0.3952(3) 0.3408(3) 0.32968(14) 0.0562(8) Uani 1.000000 . . .
O2 O 0.4306(3) 0.2350(3) 0.22648(14) 0.0544(8) Uani 1.000000 . . .
N1 N 0.4458(3) 0.1375(3) 0.33998(16) 0.0469(9) Uani 1.000000 . . .
N2 N 0.2862(4) 0.0672(3) 0.25998(17) 0.0541(10) Uani 1.000000 . . .
H2 H 0.2308(4) 0.0424(3) 0.28206(17) 0.0649(12) Uiso 1.000000 R . .
N3 N 0.2116(3) 0.3064(3) 0.24112(16) 0.0508(9) Uani 1.000000 . . .
N4 N 0.1820(3) 0.2174(3) 0.34336(16) 0.0505(9) Uani 1.000000 . . .
H4 H 0.1725(3) 0.1502(3) 0.35233(16) 0.0606(11) Uiso 1.000000 R . .
C1 C 0.4728(4) 0.3539(4) 0.3707(2) 0.0505(11) Uani 1.000000 . . .
C2 C 0.4880(6) 0.4548(4) 0.3924(3) 0.0697(16) Uani 1.000000 . . .
H2a H 0.4440(6) 0.5081(4) 0.3767(3) 0.0837(19) Uiso 1.000000 R . .
C3 C 0.5651(7) 0.4747(5) 0.4355(3) 0.0812(19) Uani 1.000000 . . .
H3 H 0.5723(7) 0.5414(5) 0.4489(3) 0.097(2) Uiso 1.000000 R . .
C4 C 0.6344(5) 0.3976(5) 0.4604(2) 0.0682(15) Uani 1.000000 . . .
C5 C 0.7145(7) 0.4189(7) 0.5071(3) 0.094(2) Uani 1.000000 . . .
H5 H 0.7179(7) 0.4847(7) 0.5220(3) 0.113(3) Uiso 1.000000 R . .
C6 C 0.7842(7) 0.3459(8) 0.5295(3) 0.097(2) Uani 1.000000 . . .
H6 H 0.8364(7) 0.3615(8) 0.5592(3) 0.116(3) Uiso 1.000000 R . .
C7 C 0.7783(6) 0.2486(6) 0.5086(3) 0.0813(19) Uani 1.000000 . . .
H7 H 0.8266(6) 0.1983(6) 0.5244(3) 0.098(2) Uiso 1.000000 R . .
C8 C 0.7020(5) 0.2235(5) 0.4643(2) 0.0666(15) Uani 1.000000 . . .
H8 H 0.7009(5) 0.1569(5) 0.4504(2) 0.0800(18) Uiso 1.000000 R . .
C9 C 0.6256(4) 0.2975(4) 0.4398(2) 0.0551(12) Uani 1.000000 . . .
C10 C 0.5410(4) 0.2735(4) 0.39480(19) 0.0468(10) Uani 1.000000 . . .
C11 C 0.5217(4) 0.1697(4) 0.37743(19) 0.0459(10) Uani 1.000000 . . .
H11 H 0.5688(4) 0.1203(4) 0.39497(19) 0.0551(12) Uiso 1.000000 R . .
C12 C 0.4385(5) 0.0252(4) 0.3305(2) 0.0564(12) Uani 1.000000 . . .
H12a H 0.5145(5) -0.0056(4) 0.3368(2) 0.0677(15) Uiso 1.000000 R . .
H12b H 0.3866(5) -0.0054(4) 0.3564(2) 0.0677(15) Uiso 1.000000 R . .
C13 C 0.3936(5) 0.0064(4) 0.2711(2) 0.0597(13) Uani 1.000000 . . .
H13a H 0.3772(5) -0.0659(4) 0.2657(2) 0.0716(15) Uiso 1.000000 R . .
H13b H 0.4517(5) 0.0265(4) 0.2454(2) 0.0716(15) Uiso 1.000000 R . .
C14 C 0.2421(7) 0.0589(6) 0.2012(3) 0.085(2) Uani 1.000000 D . .
H14a H 0.1836(7) 0.1116(6) 0.1952(3) 0.102(3) Uiso 0.55(2) R . 1
H14b H 0.3057(7) 0.0765(6) 0.1781(3) 0.102(3) Uiso 0.55(2) R . 1
H14c H 0.2704(7) 0.1178(6) 0.1813(3) 0.102(3) Uiso 0.45(2) R . 2
H14d H 0.2771(7) -0.0014(6) 0.1854(3) 0.102(3) Uiso 0.45(2) R . 2
C17 C 0.4173(4) 0.2717(4) 0.17554(19) 0.0466(10) Uani 1.000000 . . .
C18 C 0.5086(4) 0.2570(4) 0.1394(2) 0.0547(12) Uani 1.000000 . . .
H18 H 0.5738(4) 0.2203(4) 0.1521(2) 0.0656(14) Uiso 1.000000 R . .
C19 C 0.5036(5) 0.2946(4) 0.0872(2) 0.0583(12) Uani 1.000000 . . .
H19 H 0.5655(5) 0.2837(4) 0.0645(2) 0.0700(15) Uiso 1.000000 R . .
C20 C 0.4055(5) 0.3510(4) 0.06586(19) 0.0532(11) Uani 1.000000 . . .
C21 C 0.4040(6) 0.3934(5) 0.0114(2) 0.0694(15) Uani 1.000000 . . .
H21 H 0.4679(6) 0.3853(5) -0.0103(2) 0.0833(18) Uiso 1.000000 R . .
C22 C 0.3087(6) 0.4464(5) -0.0095(2) 0.0708(16) Uani 1.000000 . . .
H22 H 0.3073(6) 0.4733(5) -0.0455(2) 0.0850(19) Uiso 1.000000 R . .
C23 C 0.2158(6) 0.4595(5) 0.0229(2) 0.0660(15) Uani 1.000000 . . .
H23 H 0.1517(6) 0.4958(5) 0.0084(2) 0.0792(18) Uiso 1.000000 R . .
C24 C 0.2145(5) 0.4204(4) 0.0765(2) 0.0554(12) Uani 1.000000 . . .
H24 H 0.1498(5) 0.4299(4) 0.0975(2) 0.0665(14) Uiso 1.000000 R . .
C25 C 0.3112(4) 0.3660(4) 0.09931(18) 0.0461(10) Uani 1.000000 . . .
C26 C 0.3160(4) 0.3250(4) 0.15602(18) 0.0447(10) Uani 1.000000 . . .
C27 C 0.2201(4) 0.3399(4) 0.19055(19) 0.0491(11) Uani 1.000000 . . .
H27 H 0.1577(4) 0.3774(4) 0.17521(19) 0.0590(13) Uiso 1.000000 R . .
C28 C 0.1075(4) 0.3343(5) 0.2705(2) 0.0620(14) Uani 1.000000 . . .
H28a H 0.1220(4) 0.3958(5) 0.2926(2) 0.0744(17) Uiso 1.000000 R . .
H28b H 0.0433(4) 0.3477(5) 0.2437(2) 0.0744(17) Uiso 1.000000 R . .
C29 C 0.0786(4) 0.2471(5) 0.3075(2) 0.0657(15) Uani 1.000000 . . .
H29a H 0.0526(4) 0.1891(5) 0.2848(2) 0.0789(18) Uiso 1.000000 R . .
H29b H 0.0162(4) 0.2669(5) 0.3308(2) 0.0789(18) Uiso 1.000000 R . .
C30 C 0.1936(5) 0.2738(5) 0.3964(2) 0.0591(13) Uani 1.000000 . . .
H30a H 0.2683(5) 0.2573(5) 0.4147(2) 0.0709(15) Uiso 1.000000 R . .
H30b H 0.1933(5) 0.3466(5) 0.3883(2) 0.0709(15) Uiso 1.000000 R . .
C31 C 0.0994(6) 0.2517(5) 0.4371(2) 0.0688(15) Uani 1.000000 . . .
H31a H 0.0246(6) 0.2711(5) 0.4200(2) 0.0826(18) Uiso 1.000000 R . .
H31b H 0.0976(6) 0.1788(5) 0.4449(2) 0.0826(18) Uiso 1.000000 R . .
C32 C 0.1211(8) 0.3106(7) 0.4919(3) 0.095(2) Uani 1.000000 . . .
H32a H 0.105(5) 0.3820(10) 0.4857(7) 0.143(3) Uiso 1.000000 GR . .
H32b H 0.071(4) 0.284(3) 0.5194(9) 0.143(3) Uiso 1.000000 GR . .
H32c H 0.2005(16) 0.302(4) 0.5050(14) 0.143(3) Uiso 1.000000 GR . .
C15A C 0.1929(13) -0.0355(9) 0.1796(5) 0.079(5) Uani 0.55(2) D U 1
H15a H 0.2552(13) -0.0839(9) 0.1745(5) 0.094(6) Uiso 0.55(2) R . 1
H15b H 0.1432(13) -0.0641(9) 0.2070(5) 0.094(6) Uiso 0.55(2) R . 1
C16A C 0.123(2) -0.0238(16) 0.1243(6) 0.096(6) Uani 0.55(2) D U 1
H16a H 0.157(7) 0.029(7) 0.102(2) 0.145(9) Uiso 0.55(2) GR . 1
H16b H 0.122(10) -0.088(3) 0.104(3) 0.145(9) Uiso 0.55(2) GR . 1
H16c H 0.044(3) -0.005(10) 0.1315(6) 0.145(9) Uiso 0.55(2) GR . 1
C15B C 0.1199(12) 0.0526(17) 0.1892(6) 0.093(8) Uani 0.45(2) D U 2
H15c H 0.0885(12) -0.0003(17) 0.2126(6) 0.112(9) Uiso 0.45(2) R . 2
H15d H 0.0849(12) 0.1172(17) 0.1992(6) 0.112(9) Uiso 0.45(2) R . 2
C16B C 0.085(3) 0.029(2) 0.1276(8) 0.119(10) Uani 0.45(2) D U 2
H16d H 0.053(16) 0.089(5) 0.110(2) 0.179(14) Uiso 0.45(2) GR . 2
H16e H 0.152(4) 0.007(15) 0.109(2) 0.179(14) Uiso 0.45(2) GR . 2
H16f H 0.028(13) -0.025(11) 0.1259(8) 0.179(14) Uiso 0.45(2) GR . 2
Cl1 Cl 0.7863(3) 0.1470(4) 0.32703(13) 0.1225(13) Uani 1.000000 . . .
Cl2 Cl 0.7965(3) 0.2486(2) 0.22102(14) 0.1035(10) Uani 1.000000 . . .
Cl3 Cl 0.6918(2) 0.0487(2) 0.22772(16) 0.1019(10) Uani 1.000000 . . .
C33 C 0.7154(6) 0.1665(6) 0.2616(3) 0.0809(19) Uani 1.000000 . . .
H33 H 0.6401(6) 0.1986(6) 0.2672(3) 0.097(2) Uiso 1.000000 R . .


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 1.926(4) . ?
Fe1 O2 1.931(4) . ?
Fe1 N1 2.077(4) . ?
Fe1 N2 2.220(4) . ?
Fe1 N3 2.061(4) . ?
Fe1 N4 2.225(4) . ?
O1 C1 1.305(6) . ?
O2 C17 1.312(6) . ?
N1 C11 1.291(6) . ?
N1 C12 1.484(6) . ?
N2 H2 0.9100 . ?
N2 C13 1.485(7) . ?
N2 C14 1.475(7) . ?
N3 C27 1.296(6) . ?
N3 C28 1.470(6) . ?
N4 H4 0.9100 . ?
N4 C29 1.485(6) . ?
N4 C30 1.468(6) . ?
C1 C2 1.423(7) . ?
C1 C10 1.417(7) . ?
C2 H2a 0.9300 . ?
C2 C3 1.351(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.399(10) . ?
C4 C5 1.440(9) . ?
C4 C9 1.397(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.341(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.365(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.415(8) . ?
C9 C10 1.450(7) . ?
C10 C11 1.431(7) . ?
C11 H11 0.9300 . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C12 C13 1.509(7) . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 H14c 0.9700 . ?
C14 H14d 0.9700 . ?
C14 C15A 1.441(10) . ?
C14 C15B 1.427(13) . ?
C17 C18 1.411(7) . ?
C17 C26 1.419(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.342(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.424(8) . ?
C20 C21 1.416(7) . ?
C20 C25 1.398(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.367(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.409(7) . ?
C25 C26 1.458(6) . ?
C26 C27 1.429(7) . ?
C27 H27 0.9300 . ?
C28 H28a 0.9700 . ?
C28 H28b 0.9700 . ?
C28 C29 1.491(8) . ?
C29 H29a 0.9700 . ?
C29 H29b 0.9700 . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C30 C31 1.525(8) . ?
C31 H31a 0.9700 . ?
C31 H31b 0.9700 . ?
C31 C32 1.530(9) . ?
C32 H32a 0.9600 . ?
C32 H32b 0.9600 . ?
C32 H32c 0.9600 . ?
C15A H15a 0.9700 . ?
C15A H15b 0.9700 . ?
C15A C16A 1.524(14) . ?
C16A H16a 0.9600 . ?
C16A H16b 0.9600 . ?
C16A H16c 0.9600 . ?
C15B H15c 0.9700 . ?
C15B H15d 0.9700 . ?
C15B C16B 1.540(15) . ?
C16B H16d 0.9600 . ?
C16B H16e 0.9600 . ?
C16B H16f 0.9600 . ?
Cl1 C33 1.747(8) . ?
Cl2 C33 1.751(8) . ?
Cl3 C33 1.753(8) . ?
C33 H33 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O1 96.50(16) . . ?
N1 Fe1 O1 85.71(15) . . ?
N1 Fe1 O2 96.74(15) . . ?
N2 Fe1 O1 164.80(16) . . ?
N2 Fe1 O2 88.01(16) . . ?
N2 Fe1 N1 79.34(16) . . ?
N3 Fe1 O1 95.52(16) . . ?
N3 Fe1 O2 86.44(15) . . ?
N3 Fe1 N1 176.45(16) . . ?
N3 Fe1 N2 99.25(17) . . ?
N4 Fe1 O1 91.24(16) . . ?
N4 Fe1 O2 164.65(15) . . ?
N4 Fe1 N1 97.03(16) . . ?
N4 Fe1 N2 87.93(16) . . ?
N4 Fe1 N3 79.63(15) . . ?
C1 O1 Fe1 135.1(3) . . ?
C17 O2 Fe1 134.7(3) . . ?
C11 N1 Fe1 127.9(3) . . ?
C12 N1 Fe1 114.8(3) . . ?
C12 N1 C11 117.3(4) . . ?
H2 N2 Fe1 108.11(12) . . ?
C13 N2 Fe1 104.6(3) . . ?
C13 N2 H2 108.1(3) . . ?
C14 N2 Fe1 115.6(4) . . ?
C14 N2 H2 108.1(3) . . ?
C14 N2 C13 112.0(5) . . ?
C27 N3 Fe1 127.8(3) . . ?
C28 N3 Fe1 114.2(3) . . ?
C28 N3 C27 117.9(4) . . ?
H4 N4 Fe1 106.54(11) . . ?
C29 N4 Fe1 106.3(3) . . ?
C29 N4 H4 106.5(3) . . ?
C30 N4 Fe1 116.5(3) . . ?
C30 N4 H4 106.5(3) . . ?
C30 N4 C29 113.8(4) . . ?
C2 C1 O1 117.6(5) . . ?
C10 C1 O1 123.7(4) . . ?
C10 C1 C2 118.7(5) . . ?
H2a C2 C1 119.3(3) . . ?
C3 C2 C1 121.4(6) . . ?
C3 C2 H2a 119.3(4) . . ?
H3 C3 C2 119.2(4) . . ?
C4 C3 C2 121.7(6) . . ?
C4 C3 H3 119.2(3) . . ?
C5 C4 C3 121.4(6) . . ?
C9 C4 C3 119.5(5) . . ?
C9 C4 C5 119.1(6) . . ?
H5 C5 C4 119.3(5) . . ?
C6 C5 C4 121.4(7) . . ?
C6 C5 H5 119.3(4) . . ?
H6 C6 C5 120.2(4) . . ?
C7 C6 C5 119.7(6) . . ?
C7 C6 H6 120.2(4) . . ?
H7 C7 C6 119.3(4) . . ?
C8 C7 C6 121.4(7) . . ?
C8 C7 H7 119.3(4) . . ?
H8 C8 C7 119.5(4) . . ?
C9 C8 C7 121.0(6) . . ?
C9 C8 H8 119.5(3) . . ?
C8 C9 C4 117.4(5) . . ?
C10 C9 C4 119.8(5) . . ?
C10 C9 C8 122.8(5) . . ?
C9 C10 C1 118.8(4) . . ?
C11 C10 C1 120.5(4) . . ?
C11 C10 C9 120.6(4) . . ?
C10 C11 N1 126.9(4) . . ?
H11 C11 N1 116.5(3) . . ?
H11 C11 C10 116.5(3) . . ?
H12a C12 N1 110.0(3) . . ?
H12b C12 N1 110.0(3) . . ?
H12b C12 H12a 108.4 . . ?
C13 C12 N1 108.6(4) . . ?
C13 C12 H12a 110.0(3) . . ?
C13 C12 H12b 110.0(3) . . ?
C12 C13 N2 108.9(4) . . ?
H13a C13 N2 109.9(3) . . ?
H13a C13 C12 109.9(3) . . ?
H13b C13 N2 109.9(3) . . ?
H13b C13 C12 109.9(3) . . ?
H13b C13 H13a 108.3 . . ?
H14b C14 H14a 106.8 . . ?
H14d C14 H14c 107.0 . . ?
C15A C14 H14a 107.1(7) . . ?
C15A C14 H14b 107.1(7) . . ?
C15B C14 H14c 107.6(8) . . ?
C15B C14 H14d 107.6(9) . . ?
C18 C17 O2 117.7(4) . . ?
C26 C17 O2 122.6(4) . . ?
C26 C17 C18 119.6(4) . . ?
H18 C18 C17 119.2(3) . . ?
C19 C18 C17 121.6(5) . . ?
C19 C18 H18 119.2(3) . . ?
H19 C19 C18 119.4(3) . . ?
C20 C19 C18 121.2(5) . . ?
C20 C19 H19 119.4(3) . . ?
C21 C20 C19 120.2(5) . . ?
C25 C20 C19 119.7(4) . . ?
C25 C20 C21 120.1(5) . . ?
H21 C21 C20 119.9(4) . . ?
C22 C21 C20 120.2(6) . . ?
C22 C21 H21 119.9(3) . . ?
H22 C22 C21 120.2(3) . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.2(3) . . ?
H23 C23 C22 119.1(3) . . ?
C24 C23 C22 121.9(6) . . ?
C24 C23 H23 119.1(4) . . ?
H24 C24 C23 120.0(4) . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.0(3) . . ?
C24 C25 C20 118.2(4) . . ?
C26 C25 C20 119.3(4) . . ?
C26 C25 C24 122.4(4) . . ?
C25 C26 C17 118.5(4) . . ?
C27 C26 C17 121.8(4) . . ?
C27 C26 C25 119.8(4) . . ?
C26 C27 N3 126.4(4) . . ?
H27 C27 N3 116.8(3) . . ?
H27 C27 C26 116.8(3) . . ?
H28a C28 N3 110.1(3) . . ?
H28b C28 N3 110.1(3) . . ?
H28b C28 H28a 108.4 . . ?
C29 C28 N3 108.0(4) . . ?
C29 C28 H28a 110.1(3) . . ?
C29 C28 H28b 110.1(3) . . ?
C28 C29 N4 110.2(4) . . ?
H29a C29 N4 109.6(3) . . ?
H29a C29 C28 109.6(3) . . ?
H29b C29 N4 109.6(3) . . ?
H29b C29 C28 109.6(3) . . ?
H29b C29 H29a 108.1 . . ?
H30a C30 N4 108.5(3) . . ?
H30b C30 N4 108.5(3) . . ?
H30b C30 H30a 107.5 . . ?
C31 C30 N4 115.0(5) . . ?
C31 C30 H30a 108.5(3) . . ?
C31 C30 H30b 108.5(3) . . ?
H31a C31 C30 109.4(3) . . ?
H31b C31 C30 109.4(3) . . ?
H31b C31 H31a 108.0 . . ?
C32 C31 C30 111.3(6) . . ?
C32 C31 H31a 109.4(4) . . ?
C32 C31 H31b 109.4(4) . . ?
H32a C32 C31 109.5 . . ?
H32b C32 C31 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C31 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H15b C15A H15a 107.6 . . ?
C16A C15A H15a 108.7(10) . . ?
C16A C15A H15b 108.7(11) . . ?
H16a C16A C15A 109.5 . . ?
H16b C16A C15A 109.5 . . ?
H16b C16A H16a 109.5 . . ?
H16c C16A C15A 109.5 . . ?
H16c C16A H16a 109.5 . . ?
H16c C16A H16b 109.5 . . ?
H15d C15B H15c 107.6 . . ?
C16B C15B H15c 108.7(14) . . ?
C16B C15B H15d 108.7(14) . . ?
H16d C16B C15B 109.5 . . ?
H16e C16B C15B 109.5 . . ?
H16e C16B H16d 109.5 . . ?
H16f C16B C15B 109.5 . . ?
H16f C16B H16d 109.5 . . ?
H16f C16B H16e 109.5 . . ?
Cl2 C33 Cl1 110.4(4) . . ?
Cl3 C33 Cl1 109.9(4) . . ?
Cl3 C33 Cl2 110.7(5) . . ?
H33 C33 Cl1 108.6(3) . . ?
H33 C33 Cl2 108.6(3) . . ?
H33 C33 Cl3 108.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C2 -174.8(5) . . . . ?
Fe1 O1 C1 C10 4.5(5) . . . . ?
Fe1 O2 C17 C18 -174.3(5) . . . . ?
Fe1 O2 C17 C26 5.9(5) . . . . ?
Fe1 N1 C11 C10 3.7(5) . . . . ?
Fe1 N1 C12 C13 26.1(3) . . . . ?
Fe1 N2 C13 C12 49.6(3) . . . . ?
Fe1 N3 C27 C26 1.4(5) . . . . ?
Fe1 N3 C28 C29 -37.4(4) . . . . ?
Fe1 N4 C29 C28 -40.9(3) . . . . ?
Fe1 N4 C30 C31 -169.3(4) . . . . ?
O1 C1 C2 C3 178.9(6) . . . . ?
O1 C1 C10 C9 179.2(5) . . . . ?
O1 C1 C10 C11 -4.6(6) . . . . ?
O2 C17 C18 C19 -178.0(5) . . . . ?
O2 C17 C26 C25 177.9(4) . . . . ?
O2 C17 C26 C27 -1.7(6) . . . . ?
N1 C11 C10 C1 0.5(6) . . . . ?
N1 C11 C10 C9 176.6(5) . . . . ?
N1 C12 C13 N2 -51.1(5) . . . . ?
N3 C27 C26 C17 -1.8(6) . . . . ?
N3 C27 C26 C25 178.7(5) . . . . ?
N3 C28 C29 N4 52.1(5) . . . . ?
N4 C30 C31 C32 177.9(6) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C1 C10 C9 C4 3.2(6) . . . . ?
C1 C10 C9 C8 -176.4(5) . . . . ?
C2 C3 C4 C5 -178.6(7) . . . . ?
C2 C3 C4 C9 1.1(9) . . . . ?
C3 C4 C5 C6 -177.3(8) . . . . ?
C3 C4 C9 C8 176.6(6) . . . . ?
C3 C4 C9 C10 -3.1(7) . . . . ?
C4 C5 C6 C7 -1.2(10) . . . . ?
C4 C9 C8 C7 2.9(7) . . . . ?
C4 C9 C10 C11 -172.9(5) . . . . ?
C5 C6 C7 C8 0.3(10) . . . . ?
C6 C7 C8 C9 -1.2(9) . . . . ?
C7 C8 C9 C10 -177.4(5) . . . . ?
C8 C9 C10 C11 7.4(6) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C17 C26 C25 C20 0.5(5) . . . . ?
C17 C26 C25 C24 -179.7(4) . . . . ?
C18 C19 C20 C21 177.6(6) . . . . ?
C18 C19 C20 C25 -1.3(6) . . . . ?
C19 C20 C21 C22 179.0(6) . . . . ?
C19 C20 C25 C24 -178.7(5) . . . . ?
C19 C20 C25 C26 1.1(6) . . . . ?
C20 C21 C22 C23 1.0(7) . . . . ?
C20 C25 C24 C23 -1.6(5) . . . . ?
C20 C25 C26 C27 180.0(4) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C22 C23 C24 C25 0.6(7) . . . . ?
C23 C24 C25 C26 178.5(5) . . . . ?
C24 C25 C26 C27 -0.2(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 2.176
_oxdiff_exptl_absorpt_empirical_full_min 0.489
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C14 C15A 1 1.5400 0.0200 0.0988
C15A C16A 1 1.5400 0.0200 0.0164
C15B C14 1 1.5400 0.0200 0.1127
C15B C16B 1 1.5400 0.0200 -0.0001

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C15A C16A 0.001000 0.000133 0.000471 0.000065
C15B C16B 0.001000 0.000057 0.000578 -0.000422

