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

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

data_mc_1_300_autored
_database_code_depnum_ccdc_archive 'CCDC 2418478'
loop_
_audit_author_name
_audit_author_address
'Oleg Demidov'
;North Caucasus Federal University, Department of Chemistry
Russia
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2022-12-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        
' (3-hydroxy-4,6-di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) perchlorate'
_chemical_name_common            
' (3-hydroxy-4,6-di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) perchlorate'
_chemical_formula_moiety         'C32 H38 Fe N4 O3, Cl O4'
_chemical_formula_sum            'C32 H38 Cl Fe N4 O7'
_chemical_compound_source        'Rostov-on-Don, Russia'
_chemical_formula_weight         681.96
_chemical_melting_point          ?
_exptl_crystal_description       prism
_exptl_crystal_colour            'dark violet'
_diffrn_ambient_temperature      300.00(10)
_chemical_oxdiff_formula         'C32 H38 Cl Fe N4 O7'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.29920(10)
_cell_length_b                   17.2625(2)
_cell_length_c                   20.3500(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.8830(10)
_cell_angle_gamma                90
_cell_volume                     3249.53(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16441
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      75.9450
_cell_measurement_theta_min      5.0010
_shelx_estimated_absorpt_T_max   0.503
_shelx_estimated_absorpt_T_min   0.234
_exptl_absorpt_coefficient_mu    4.919
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1428
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -11 0 0.1083
2 -9 4 0.1051
1 8 -8 0.1330
4 -6 6 0.0969
-1 8 -10 0.1235
-5 2 -4 0.0914
5 -3 6 0.0868
0 -3 13 0.1509
-5 -1 -7 0.0760
5 1 6 0.0812
4 7 5 0.0944
-3 -9 -4 0.0963
4 4 -9 0.1634
-3 9 6 0.1256
1 -11 -2 0.1103
1 -11 -3 0.1235
2 10 -4 0.1290
0 -9 8 0.1280
3 -9 3 0.1045
0 9 -8 0.1214
-5 4 -1 0.1096
-5 -2 -4 0.0952
5 1 6 0.0823
-4 -7 -6 0.0907
-5 -7 2 0.1339
1 8 8 0.1160

_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.162
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
-0.1688 -11.1990 -0.1784 -0.9327 0.0229 0.3599
2.4770 -9.3160 4.3663 -0.8054 -0.5551 0.2081
1.4032 8.3800 -8.4878 0.4992 0.3457 -0.7945
3.9323 -6.4908 5.5545 -0.6080 -0.7939 0.0105
-0.5835 7.5051 -9.5451 0.4888 0.6402 -0.5927
-5.4198 1.9231 -4.1084 0.3111 0.8788 0.3619
4.8402 -2.7972 6.0462 -0.3276 -0.9267 -0.1840
0.0339 -2.7887 12.7209 -0.0179 -0.7614 0.6480
-4.7412 -0.5703 -7.0409 0.0251 0.9720 0.2337
4.9309 0.7932 6.4148 -0.0248 -0.9568 -0.2896
3.8855 6.9901 4.9526 0.5110 -0.7437 -0.4311
-2.6302 -9.1465 -4.3930 -0.7328 0.5623 0.3832
4.4353 3.8172 -8.7036 -0.0093 0.0011 -1.0000
-2.7583 8.8794 5.9244 0.9556 -0.0236 0.2939
0.6132 -11.0610 -1.7549 -0.9798 0.0252 0.1984
1.4825 -10.5282 -3.4616 -0.9996 0.0253 0.0091
2.1824 10.0434 -3.8650 0.6854 -0.0188 -0.7280
-0.3150 -9.1228 7.6714 -0.6194 -0.4249 0.6601
3.4322 -8.7297 2.6956 -0.8236 -0.5671 0.0091
0.2301 9.1639 -7.5985 0.6276 0.4305 -0.6487
-5.4834 4.1673 -1.2700 0.5497 0.7191 0.4251
-5.4448 -1.5451 -4.1514 0.0214 0.8820 0.4709
5.0092 0.9065 6.1296 -0.0234 -0.9490 -0.3145
-3.5109 -6.8464 -6.2684 -0.5366 0.7781 0.3264
-4.8726 -6.6016 1.5545 -0.3276 0.4728 0.8180
1.1846 8.4345 7.9915 0.7933 -0.6075 -0.0401

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34602
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.159
_diffrn_reflns_theta_min         3.365
_diffrn_ambient_environment      air
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00  24.00   1.00    3.50    --  -42.10  96.00  54.00  105
  2  ω     -2.00  81.00   1.00    3.50    --   42.10 -96.00 -54.00   83
  3  ω    101.00 178.00   1.00   14.02    --  112.00  96.00  54.00   77
  4  ω     30.00 109.00   1.00   14.02    --  112.00 -96.00 -54.00   79
  5  ω   -118.00 -10.00   1.00    3.50    --  -42.10 -77.00 -30.00  108
  6  ω   -116.00 -18.00   1.00    3.50    --  -42.10 -38.00 120.00   98
  7  ω     39.00 138.00   1.00   14.02    --  112.00 -45.00 -60.00   99
  8  ω    100.00 172.00   1.00   14.02    --  112.00 111.00   0.00   72
  9  ω    109.00 135.00   1.00   14.02    --  112.00  45.00-180.00   26
 10  ω     60.00 111.00   1.00   14.02    --  112.00-111.00  60.00   51
 11  ω     51.00 112.00   1.00   14.02    --  112.00-111.00-180.00   61
 12  ω    108.00 177.00   1.00   14.02    --  112.00 111.00 -60.00   69
 13  ω     69.00  96.00   1.00   14.02    --  112.00 -61.00 -60.00   27
 14  ω    113.00 139.00   1.00   14.02    --  112.00 -61.00 -60.00   26
 15  ω     41.00  82.00   1.00   14.02    --  112.00-111.00  30.00   41
 16  ω     57.00 143.00   1.00   14.02    --  112.00 178.00 -30.00   86
 17  ω     39.00 112.00   1.00   14.02    --  112.00-111.00 -60.00   73
 18  ω    101.00 136.00   1.00   14.02    --  112.00 111.00-120.00   35
 19  ω     90.00 116.00   1.00   14.02    --  112.00 -84.00 -60.18   26
 20  ω    142.00 175.00   1.00   14.02    --  112.00 111.00-120.00   33
 21  ω    105.00 135.00   1.00   14.02    --  112.00 111.00  30.00   30
 22  ω     77.00 103.00   1.00   14.02    --  112.00 178.00  90.00   26
 23  ω    115.00 148.00   1.00   14.02    --  112.00 178.00  90.00   33
 24  ω     82.00 134.00   1.00   14.02    --  112.00  73.00  23.67   52
 25  ω    141.00 178.00   1.00   14.02    --  112.00  73.00  23.67   37
 26  ω     59.00  96.00   1.00   14.02    --  112.00 -15.00 -90.00   37
 27  ω    108.00 134.00   1.00   14.02    --  112.00 -15.00 -90.00   26
 28  ω    122.00 148.00   1.00   14.02    --  112.00 178.00  60.00   26
 29  ω     88.00 122.00   1.00   14.02    --  112.00  72.00 -69.51   34
 30  ω    131.00 177.00   1.00   14.02    --  112.00  72.00 -69.51   46
 31  ω     84.00 109.00   1.00   14.02    --  112.00  61.00  90.00   25
 32  ω    125.00 151.00   1.00   14.02    --  112.00  61.00  90.00   26
 33  ω     52.00  78.00   1.00   14.02    --  112.00 -61.00-150.00   26
 34  ω    104.00 134.00   1.00   14.02    --  112.00 -61.00-150.00   30
 35  ω    115.00 141.00   1.00   14.02    --  112.00  45.00 150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0406403000
_diffrn_orient_matrix_UB_12      0.0836258000
_diffrn_orient_matrix_UB_13      0.0170315000
_diffrn_orient_matrix_UB_21      -0.1168826000
_diffrn_orient_matrix_UB_22      0.0006666000
_diffrn_orient_matrix_UB_23      -0.0593968000
_diffrn_orient_matrix_UB_31      -0.1114911000
_diffrn_orient_matrix_UB_32      -0.0311654000
_diffrn_orient_matrix_UB_33      0.0444071000
_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                6403
_reflns_number_total             6788
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00112(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6788
_refine_ls_number_restraints     428
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.067
_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)+(0.0727P)²+0.4441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1060
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 O1A, C11, H4, ClB, H10B, O3B, N3, O2B, H10A, O3A, H29, O4A, O3, O4B, C3, O1B,
 O1, O2A, ClA, H18, H10C, H14C, C22, H14A, O2, H13B, H32, C25, C28, H25, C20,
 C18, N1, C24, Fe1, C16, C8, H16, H17, H14B, H8C, C13, C12, H13A, C27, H13C, C1,
  C23, C19, H23, C7, C26, N2, C15, H3, C30, C5, H9B, H20A, H9C, C2, C14, C32,
 H15, H20B, H26, N4, C21, C4, H21A, C6, C31, H12B, H21B, H12C, H30, H24, H31,
 C10, C9, H8A, H9A, C17, H27B, H8B, H27A, C29, H12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O2B)=Sof(O3B)=Sof(O4B)=Sof(O1B)=Sof(ClB)=1-FVAR(1)
 Sof(ClA)=Sof(O4A)=Sof(O2A)=Sof(O1A)=Sof(O3A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C27(H27A,H27B), C21(H21A,H21B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C32(H32), C29(H29), C15(H15), C26(H26), C30(H30), C31(H31), C18(H18),
 C16(H16), C23(H23), C25(H25), C24(H24), C17(H17)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C10(H10A,H10B,
 H10C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C)
4.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.62816(2) 0.48827(2) 0.30330(2) 0.03448(9) Uani 1 1 d . . . . .
O2 O 0.51107(11) 0.39673(6) 0.31146(6) 0.0407(2) Uani 1 1 d . . . . .
O1 O 0.77818(11) 0.43056(6) 0.35174(5) 0.0395(2) Uani 1 1 d . . . . .
O3 O 0.38806(13) 0.25667(8) 0.33338(7) 0.0511(3) Uani 1 1 d . . . . .
H3 H 0.358947 0.292900 0.309565 0.077 Uiso 1 1 calc R U . . .
N1 N 0.75815(14) 0.58954(8) 0.29704(6) 0.0377(3) Uani 1 1 d . . . . .
N4 N 0.54581(15) 0.54910(8) 0.38325(7) 0.0422(3) Uani 1 1 d . . . . .
N2 N 0.46786(14) 0.56711(8) 0.25164(6) 0.0389(3) Uani 1 1 d . . . . .
N3 N 0.63840(16) 0.46351(8) 0.20034(7) 0.0423(3) Uani 1 1 d . . . . .
C1 C 0.73292(15) 0.36004(8) 0.36918(7) 0.0331(3) Uani 1 1 d . . . . .
C4 C 0.60967(17) 0.21481(9) 0.39597(7) 0.0373(3) Uani 1 1 d . . . . .
C6 C 0.81825(16) 0.30562(9) 0.40694(7) 0.0364(3) Uani 1 1 d . . . . .
C2 C 0.58834(15) 0.34244(8) 0.34646(7) 0.0332(3) Uani 1 1 d . . . . .
C5 C 0.75171(17) 0.23501(9) 0.41867(7) 0.0388(3) Uani 1 1 d . . . . .
H4 H 0.806559 0.198411 0.443668 0.047 Uiso 1 1 calc R U . . .
C3 C 0.52737(16) 0.27044(9) 0.35870(7) 0.0356(3) Uani 1 1 d . . . . .
C28 C 0.69094(18) 0.65060(9) 0.26712(7) 0.0384(3) Uani 1 1 d . . . . .
C19 C 0.43165(19) 0.59493(11) 0.36741(9) 0.0475(4) Uani 1 1 d . . . . .
C22 C 0.5186(2) 0.48099(10) 0.16131(9) 0.0456(4) Uani 1 1 d . . . . .
C7 C 0.5455(2) 0.13531(10) 0.41087(9) 0.0461(4) Uani 1 1 d . . . . .
C32 C 0.89201(19) 0.59887(12) 0.32768(9) 0.0495(4) Uani 1 1 d . . . . .
H32 H 0.938340 0.556675 0.348920 0.059 Uiso 1 1 calc R U . . .
C11 C 0.97370(18) 0.32480(10) 0.43420(9) 0.0455(4) Uani 1 1 d . . . . .
C20 C 0.3596(2) 0.58578(14) 0.29796(9) 0.0561(5) Uani 1 1 d . . . . .
H20A H 0.288312 0.544676 0.296916 0.067 Uiso 1 1 calc R U . . .
H20B H 0.310062 0.633424 0.284195 0.067 Uiso 1 1 calc R U . . .
C29 C 0.7564(2) 0.72279(11) 0.26621(9) 0.0504(4) Uani 1 1 d . . . . .
H29 H 0.707846 0.764436 0.245132 0.061 Uiso 1 1 calc R U . . .
C27 C 0.5439(2) 0.63735(10) 0.23044(9) 0.0475(4) Uani 1 1 d . . . . .
H27A H 0.484098 0.682325 0.236374 0.057 Uiso 1 1 calc R U . . .
H27B H 0.554566 0.632959 0.183659 0.057 Uiso 1 1 calc R U . . .
C15 C 0.6123(2) 0.55113(13) 0.44489(9) 0.0522(4) Uani 1 1 d . . . . .
H15 H 0.692033 0.519363 0.455669 0.063 Uiso 1 1 calc R U . . .
C26 C 0.7454(2) 0.42356(11) 0.17576(10) 0.0538(4) Uani 1 1 d . . . . .
H26 H 0.829036 0.412220 0.203168 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4025(2) 0.52314(12) 0.19363(9) 0.0489(4) Uani 1 1 d . . . . .
H21A H 0.351772 0.558407 0.162175 0.059 Uiso 1 1 calc R U . . .
H21B H 0.333104 0.486158 0.207486 0.059 Uiso 1 1 calc R U . . .
C30 C 0.8937(2) 0.73177(12) 0.29687(10) 0.0574(5) Uani 1 1 d . . . . .
H30 H 0.940063 0.779480 0.296363 0.069 Uiso 1 1 calc R U . . .
C31 C 0.9626(2) 0.66894(13) 0.32858(11) 0.0582(5) Uani 1 1 d . . . . .
H31 H 1.055224 0.674057 0.350167 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5048(3) 0.09160(11) 0.34598(11) 0.0604(5) Uani 1 1 d . . . . .
H9A H 0.435260 0.121243 0.318378 0.091 Uiso 1 1 calc R U . . .
H9B H 0.464090 0.042217 0.355350 0.091 Uiso 1 1 calc R U . . .
H9C H 0.589762 0.083998 0.323619 0.091 Uiso 1 1 calc R U . . .
C14 C 0.9739(2) 0.39608(13) 0.47926(11) 0.0607(5) Uani 1 1 d . . . . .
H14A H 0.938617 0.440175 0.453752 0.091 Uiso 1 1 calc R U . . .
H14B H 1.070637 0.406084 0.498625 0.091 Uiso 1 1 calc R U . . .
H14C H 0.912599 0.386576 0.513586 0.091 Uiso 1 1 calc R U . . .
C18 C 0.3818(2) 0.64486(15) 0.41294(11) 0.0641(5) Uani 1 1 d . . . . .
H18 H 0.303561 0.677253 0.400998 0.077 Uiso 1 1 calc R U . . .
C16 C 0.5659(2) 0.59905(15) 0.49287(10) 0.0634(5) Uani 1 1 d . . . . .
H16 H 0.612904 0.599279 0.535479 0.076 Uiso 1 1 calc R U . . .
C13 C 1.0641(2) 0.34176(15) 0.37693(12) 0.0644(5) Uani 1 1 d . . . . .
H13A H 1.067097 0.296477 0.349726 0.097 Uiso 1 1 calc R U . . .
H13B H 1.160594 0.355625 0.394240 0.097 Uiso 1 1 calc R U . . .
H13C H 1.021225 0.383809 0.350977 0.097 Uiso 1 1 calc R U . . .
C23 C 0.5009(3) 0.45840(14) 0.09549(10) 0.0637(5) Uani 1 1 d . . . . .
H23 H 0.417339 0.470987 0.068524 0.076 Uiso 1 1 calc R U . . .
C25 C 0.7337(3) 0.39913(13) 0.11091(12) 0.0688(6) Uani 1 1 d . . . . .
H25 H 0.808026 0.371264 0.094684 0.083 Uiso 1 1 calc R U . . .
C24 C 0.6111(3) 0.41658(14) 0.07102(11) 0.0734(7) Uani 1 1 d . . . . .
H24 H 0.601367 0.400373 0.027206 0.088 Uiso 1 1 calc R U . . .
C17 C 0.4499(3) 0.64595(16) 0.47645(11) 0.0690(6) Uani 1 1 d . . . . .
H17 H 0.416677 0.678605 0.507966 0.083 Uiso 1 1 calc R U . . .
C10 C 0.6532(3) 0.08536(12) 0.45425(13) 0.0667(6) Uani 1 1 d . . . . .
H10A H 0.738114 0.077091 0.432038 0.100 Uiso 1 1 calc R U . . .
H10B H 0.609573 0.036356 0.462439 0.100 Uiso 1 1 calc R U . . .
H10C H 0.679378 0.111306 0.495463 0.100 Uiso 1 1 calc R U . . .
C8 C 0.4105(3) 0.14545(14) 0.44788(13) 0.0710(6) Uani 1 1 d . . . . .
H8A H 0.436885 0.171257 0.489151 0.107 Uiso 1 1 calc R U . . .
H8B H 0.370507 0.095530 0.456082 0.107 Uiso 1 1 calc R U . . .
H8C H 0.340020 0.175872 0.421523 0.107 Uiso 1 1 calc R U . . .
C12 C 1.0450(3) 0.25820(14) 0.47493(14) 0.0742(7) Uani 1 1 d . . . . .
H12A H 0.990462 0.247251 0.511419 0.111 Uiso 1 1 calc R U . . .
H12B H 1.141821 0.272564 0.491309 0.111 Uiso 1 1 calc R U . . .
H12C H 1.047526 0.212954 0.447644 0.111 Uiso 1 1 calc R U . . .
ClA Cl 0.1541(3) 0.3413(3) 0.1813(3) 0.0538(6) Uani 0.494(9) 1 d . . P A 1
O4A O 0.0381(9) 0.2922(5) 0.1873(4) 0.104(2) Uani 0.494(9) 1 d . . P A 1
O2A O 0.1959(17) 0.3597(9) 0.1217(4) 0.218(6) Uani 0.494(9) 1 d . . P A 1
O1A O 0.2425(10) 0.2898(5) 0.2107(4) 0.146(3) Uani 0.494(9) 1 d . . P A 1
O3A O 0.1261(7) 0.4076(3) 0.2190(4) 0.106(2) Uani 0.494(9) 1 d . . P A 1
O2B O 0.1294(7) 0.3985(3) 0.1310(3) 0.1018(19) Uani 0.506(9) 1 d . . P A 2
O3B O 0.2017(11) 0.3742(6) 0.2382(3) 0.138(3) Uani 0.506(9) 1 d . . P A 2
O4B O 0.0223(9) 0.2996(6) 0.1536(6) 0.133(3) Uani 0.506(9) 1 d . . P A 2
O1B O 0.2788(5) 0.3015(4) 0.1552(7) 0.158(4) Uani 0.506(9) 1 d . . P A 2
ClB Cl 0.1542(5) 0.3359(3) 0.1700(3) 0.0790(15) Uani 0.506(9) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.9358(11) . ?
Fe1 O1 1.9048(11) . ?
Fe1 N1 2.1366(13) . ?
Fe1 N4 2.1427(14) . ?
Fe1 N2 2.2042(13) . ?
Fe1 N3 2.1501(14) . ?
O2 C2 1.3405(17) . ?
O1 C1 1.3474(18) . ?
O3 H3 0.8200 . ?
O3 C3 1.3651(19) . ?
N1 C28 1.340(2) . ?
N1 C32 1.344(2) . ?
N4 C19 1.337(2) . ?
N4 C15 1.341(2) . ?
N2 C20 1.483(2) . ?
N2 C27 1.490(2) . ?
N2 C21 1.480(2) . ?
N3 C22 1.335(2) . ?
N3 C26 1.348(2) . ?
C1 C6 1.406(2) . ?
C1 C2 1.409(2) . ?
C4 C5 1.398(2) . ?
C4 C3 1.402(2) . ?
C4 C7 1.539(2) . ?
C6 C5 1.399(2) . ?
C6 C11 1.531(2) . ?
C2 C3 1.399(2) . ?
C5 H4 0.9300 . ?
C28 C29 1.388(2) . ?
C28 C27 1.506(2) . ?
C19 C20 1.509(3) . ?
C19 C18 1.380(3) . ?
C22 C21 1.508(3) . ?
C22 C23 1.388(3) . ?
C7 C9 1.534(3) . ?
C7 C10 1.531(3) . ?
C7 C8 1.538(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.376(3) . ?
C11 C14 1.534(3) . ?
C11 C13 1.533(3) . ?
C11 C12 1.528(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C29 H29 0.9300 . ?
C29 C30 1.372(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.382(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.379(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C30 H30 0.9300 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C17 1.380(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.387(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.364(4) . ?
C24 H24 0.9300 . ?
C17 H17 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
ClA O4A 1.388(6) . ?
ClA O2A 1.348(8) . ?
ClA O1A 1.313(7) . ?
ClA O3A 1.417(8) . ?
O2B ClB 1.346(7) . ?
O3B ClB 1.559(9) . ?
O4B ClB 1.387(9) . ?
O1B ClB 1.364(7) . ?

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 N1 178.51(5) . . ?
O2 Fe1 N4 94.99(5) . . ?
O2 Fe1 N2 100.72(5) . . ?
O2 Fe1 N3 90.16(5) . . ?
O1 Fe1 O2 85.26(5) . . ?
O1 Fe1 N1 94.01(5) . . ?
O1 Fe1 N4 99.39(5) . . ?
O1 Fe1 N2 173.40(5) . . ?
O1 Fe1 N3 107.28(5) . . ?
N1 Fe1 N4 83.84(5) . . ?
N1 Fe1 N2 79.95(5) . . ?
N1 Fe1 N3 91.30(5) . . ?
N4 Fe1 N2 77.45(5) . . ?
N4 Fe1 N3 153.16(6) . . ?
N3 Fe1 N2 75.71(5) . . ?
C2 O2 Fe1 109.92(9) . . ?
C1 O1 Fe1 112.13(9) . . ?
C3 O3 H3 109.5 . . ?
C28 N1 Fe1 115.50(10) . . ?
C28 N1 C32 118.91(15) . . ?
C32 N1 Fe1 124.98(12) . . ?
C19 N4 Fe1 116.35(11) . . ?
C19 N4 C15 119.26(16) . . ?
C15 N4 Fe1 123.82(13) . . ?
C20 N2 Fe1 107.51(11) . . ?
C20 N2 C27 112.37(15) . . ?
C27 N2 Fe1 108.82(10) . . ?
C21 N2 Fe1 105.43(10) . . ?
C21 N2 C20 111.61(14) . . ?
C21 N2 C27 110.77(13) . . ?
C22 N3 Fe1 114.67(11) . . ?
C22 N3 C26 119.84(16) . . ?
C26 N3 Fe1 124.83(13) . . ?
O1 C1 C6 124.99(13) . . ?
O1 C1 C2 114.94(12) . . ?
C6 C1 C2 120.07(13) . . ?
C5 C4 C3 116.93(14) . . ?
C5 C4 C7 121.99(14) . . ?
C3 C4 C7 121.08(15) . . ?
C1 C6 C11 120.84(14) . . ?
C5 C6 C1 116.15(14) . . ?
C5 C6 C11 123.00(14) . . ?
O2 C2 C1 117.71(13) . . ?
O2 C2 C3 120.71(13) . . ?
C3 C2 C1 121.57(13) . . ?
C4 C5 C6 125.49(14) . . ?
C4 C5 H4 117.3 . . ?
C6 C5 H4 117.3 . . ?
O3 C3 C4 121.97(14) . . ?
O3 C3 C2 118.28(13) . . ?
C2 C3 C4 119.75(14) . . ?
N1 C28 C29 121.86(16) . . ?
N1 C28 C27 117.59(14) . . ?
C29 C28 C27 120.44(15) . . ?
N4 C19 C20 115.41(15) . . ?
N4 C19 C18 121.40(18) . . ?
C18 C19 C20 123.15(18) . . ?
N3 C22 C21 116.16(15) . . ?
N3 C22 C23 121.33(19) . . ?
C23 C22 C21 122.46(19) . . ?
C9 C7 C4 109.60(14) . . ?
C9 C7 C8 109.64(18) . . ?
C10 C7 C4 111.82(16) . . ?
C10 C7 C9 107.94(17) . . ?
C10 C7 C8 107.45(17) . . ?
C8 C7 C4 110.32(15) . . ?
N1 C32 H32 119.0 . . ?
N1 C32 C31 122.00(18) . . ?
C31 C32 H32 119.0 . . ?
C6 C11 C14 109.47(14) . . ?
C6 C11 C13 109.68(14) . . ?
C13 C11 C14 109.50(18) . . ?
C12 C11 C6 112.03(16) . . ?
C12 C11 C14 107.77(17) . . ?
C12 C11 C13 108.34(18) . . ?
N2 C20 C19 110.68(14) . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 118.99(18) . . ?
C30 C29 H29 120.5 . . ?
N2 C27 C28 114.45(13) . . ?
N2 C27 H27A 108.6 . . ?
N2 C27 H27B 108.6 . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
N4 C15 H15 119.0 . . ?
N4 C15 C16 121.9(2) . . ?
C16 C15 H15 119.0 . . ?
N3 C26 H26 119.3 . . ?
N3 C26 C25 121.5(2) . . ?
C25 C26 H26 119.3 . . ?
N2 C21 C22 109.96(14) . . ?
N2 C21 H21A 109.7 . . ?
N2 C21 H21B 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.21(18) . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 119.02(18) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C18 H18 120.5 . . ?
C19 C18 C17 118.9(2) . . ?
C17 C18 H18 120.5 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(2) . . ?
C17 C16 H16 120.7 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.3(2) . . ?
C24 C23 H23 120.9 . . ?
C26 C25 H25 120.6 . . ?
C24 C25 C26 118.8(2) . . ?
C24 C25 H25 120.6 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.30(19) . . ?
C25 C24 H24 119.8 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.81(19) . . ?
C16 C17 H17 120.1 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4A ClA O3A 105.0(6) . . ?
O2A ClA O4A 121.4(8) . . ?
O2A ClA O3A 112.5(7) . . ?
O1A ClA O4A 90.2(7) . . ?
O1A ClA O2A 110.2(8) . . ?
O1A ClA O3A 116.1(6) . . ?
O2B ClB O3B 101.5(5) . . ?
O2B ClB O4B 97.4(6) . . ?
O2B ClB O1B 108.5(6) . . ?
O4B ClB O3B 124.7(7) . . ?
O1B ClB O3B 102.2(7) . . ?
O1B ClB O4B 120.0(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O2 C2 C1 -0.66(16) . . . . ?
Fe1 O2 C2 C3 -179.51(10) . . . . ?
Fe1 O1 C1 C6 -177.90(11) . . . . ?
Fe1 O1 C1 C2 2.20(15) . . . . ?
Fe1 N1 C28 C29 172.37(12) . . . . ?
Fe1 N1 C28 C27 -11.35(18) . . . . ?
Fe1 N1 C32 C31 -171.43(15) . . . . ?
Fe1 N4 C19 C20 11.2(2) . . . . ?
Fe1 N4 C19 C18 -170.98(17) . . . . ?
Fe1 N4 C15 C16 171.36(16) . . . . ?
Fe1 N2 C20 C19 38.13(19) . . . . ?
Fe1 N2 C27 C28 -19.72(17) . . . . ?
Fe1 N2 C21 C22 -43.22(16) . . . . ?
Fe1 N3 C22 C21 6.64(19) . . . . ?
Fe1 N3 C22 C23 -170.74(15) . . . . ?
Fe1 N3 C26 C25 169.37(15) . . . . ?
O2 C2 C3 O3 0.8(2) . . . . ?
O2 C2 C3 C4 -179.36(13) . . . . ?
O1 C1 C6 C5 -178.83(13) . . . . ?
O1 C1 C6 C11 2.4(2) . . . . ?
O1 C1 C2 O2 -1.03(19) . . . . ?
O1 C1 C2 C3 177.81(12) . . . . ?
N1 C28 C29 C30 0.0(3) . . . . ?
N1 C28 C27 N2 21.5(2) . . . . ?
N1 C32 C31 C30 -0.1(3) . . . . ?
N4 C19 C20 N2 -34.0(2) . . . . ?
N4 C19 C18 C17 -1.4(3) . . . . ?
N4 C15 C16 C17 -0.6(3) . . . . ?
N3 C22 C21 N2 26.0(2) . . . . ?
N3 C22 C23 C24 0.3(3) . . . . ?
N3 C26 C25 C24 0.5(3) . . . . ?
C1 C6 C5 C4 0.2(2) . . . . ?
C1 C6 C11 C14 59.3(2) . . . . ?
C1 C6 C11 C13 -60.9(2) . . . . ?
C1 C6 C11 C12 178.74(17) . . . . ?
C1 C2 C3 O3 -177.98(13) . . . . ?
C1 C2 C3 C4 1.8(2) . . . . ?
C6 C1 C2 O2 179.07(13) . . . . ?
C6 C1 C2 C3 -2.1(2) . . . . ?
C2 C1 C6 C5 1.1(2) . . . . ?
C2 C1 C6 C11 -177.73(13) . . . . ?
C5 C4 C3 O3 179.21(14) . . . . ?
C5 C4 C3 C2 -0.6(2) . . . . ?
C5 C4 C7 C9 -117.62(18) . . . . ?
C5 C4 C7 C10 2.0(2) . . . . ?
C5 C4 C7 C8 121.56(19) . . . . ?
C5 C6 C11 C14 -119.46(17) . . . . ?
C5 C6 C11 C13 120.37(18) . . . . ?
C5 C6 C11 C12 0.0(2) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C3 C4 C7 C9 62.3(2) . . . . ?
C3 C4 C7 C10 -178.01(16) . . . . ?
C3 C4 C7 C8 -58.5(2) . . . . ?
C28 N1 C32 C31 -0.8(3) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
C19 N4 C15 C16 0.3(3) . . . . ?
C19 C18 C17 C16 1.1(4) . . . . ?
C22 N3 C26 C25 -0.8(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C7 C4 C5 C6 179.55(14) . . . . ?
C7 C4 C3 O3 -0.7(2) . . . . ?
C7 C4 C3 C2 179.46(13) . . . . ?
C32 N1 C28 C29 0.8(2) . . . . ?
C32 N1 C28 C27 177.11(15) . . . . ?
C11 C6 C5 C4 178.93(14) . . . . ?
C20 N2 C27 C28 99.22(17) . . . . ?
C20 N2 C21 C22 -159.64(16) . . . . ?
C20 C19 C18 C17 176.3(2) . . . . ?
C29 C28 C27 N2 -162.12(15) . . . . ?
C29 C30 C31 C32 0.9(3) . . . . ?
C27 N2 C20 C19 -81.6(2) . . . . ?
C27 N2 C21 C22 74.34(18) . . . . ?
C27 C28 C29 C30 -176.21(17) . . . . ?
C15 N4 C19 C20 -177.14(17) . . . . ?
C15 N4 C19 C18 0.7(3) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C26 N3 C22 C21 177.80(16) . . . . ?
C26 N3 C22 C23 0.4(3) . . . . ?
C26 C25 C24 C23 0.2(4) . . . . ?
C21 N2 C20 C19 153.28(17) . . . . ?
C21 N2 C27 C28 -135.19(15) . . . . ?
C21 C22 C23 C24 -176.91(19) . . . . ?
C18 C19 C20 N2 148.2(2) . . . . ?
C23 C22 C21 N2 -156.69(17) . . . . ?

_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 4.103
_oxdiff_exptl_absorpt_empirical_full_min 0.556
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

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

data_mc_1_autored
_database_code_depnum_ccdc_archive 'CCDC 2418484'
loop_
_audit_author_name
_audit_author_address
'Oleg Demidov'
;North Caucasus Federal University, Department of Chemistry
Russia
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2022-12-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        
' (3-hydroxy-4,6-di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) perchlorate'
_chemical_name_common            
' (3-hydroxy-4,6-di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) perchlorate'
_chemical_formula_moiety         'C32 H38 Fe N4 O3, Cl1 O4'
_chemical_formula_sum            'C32 H38 Cl Fe N4 O7'
_chemical_compound_source        'Rostov-on-Don, Russia'
_chemical_formula_weight         681.96
_chemical_melting_point          ?
_exptl_crystal_description       prism
_exptl_crystal_colour            'dark violet'
_diffrn_ambient_temperature      100.01(10)
_chemical_oxdiff_formula         'C32 H38 Cl Fe N4 O7'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.17500(10)
_cell_length_b                   17.13730(10)
_cell_length_c                   20.1420(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.1030(10)
_cell_angle_gamma                90
_cell_volume                     3149.07(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14081
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.9190
_cell_measurement_theta_min      5.0690
_shelx_estimated_absorpt_T_max   0.497
_shelx_estimated_absorpt_T_min   0.220
_exptl_absorpt_coefficient_mu    5.076
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1428
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 9 -7 0.1209
3 -8 6 0.0938
0 -8 9 0.1243
0 8 -9 0.1163
5 -4 6 0.0884
0 -4 12 0.1535
-5 0 -6 0.0752
-4 1 -8 0.0917
5 0 6 0.0793
-4 -3 -7 0.0823
0 6 11 0.1493
0 9 8 0.1299
5 4 -8 0.1615
5 -1 -9 0.1914
-4 8 4 0.1341
1 -11 0 0.1055
2 -10 3 0.1016
-5 5 -1 0.1088
-5 0 -5 0.0774
-4 -6 -6 0.0868
-5 -6 1 0.1291
4 6 5 0.0903
-3 -8 -5 0.0928
2 8 7 0.1102
-2 -10 -3 0.1011

_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.16
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0470 9.3531 -6.9136 0.6122 0.3348 -0.7163
3.1484 -7.7223 5.6349 -0.6832 -0.7215 0.1125
0.0829 -8.2631 8.6990 -0.5389 -0.5708 0.6195
-0.1267 8.2728 -8.6738 0.5421 0.5741 -0.6136
4.5268 -3.9805 6.0046 -0.4245 -0.8913 -0.1594
-0.1694 -3.8656 12.2360 -0.0973 -0.7546 0.6490
-5.0436 0.0258 -5.7355 0.1216 0.9241 0.3624
-4.1352 1.1412 -8.3029 0.1291 0.9852 0.1126
4.8270 -0.3330 6.4803 -0.1244 -0.9470 -0.2960
-4.4157 -2.8853 -7.0135 -0.1721 0.9275 0.3317
-0.0129 6.0972 10.8783 0.7041 -0.6663 0.2457
-0.4793 8.8022 7.9903 0.8991 -0.4277 0.0933
4.5425 3.9965 -8.0370 -0.0091 0.0021 -1.0000
4.6480 -0.5277 -9.1760 -0.4121 0.0520 -0.9097
-3.7371 8.1731 4.2113 0.9224 0.1725 0.3457
1.1378 -10.9066 0.4277 -0.9537 -0.1771 0.2429
2.4837 -9.6983 2.7863 -0.8699 -0.4730 0.1400
-5.3188 4.7115 -0.7102 0.6148 0.6504 0.4461
-5.1826 -0.2135 -5.1871 0.1175 0.9048 0.4092
-3.7940 -5.9259 -6.3518 -0.4417 0.8101 0.3856
-5.0009 -6.0238 1.0182 -0.2653 0.4841 0.8338
4.1777 6.1258 4.8954 0.4155 -0.7616 -0.4973
-2.7751 -8.3341 -5.4651 -0.6719 0.6354 0.3806
2.2332 8.1165 6.9100 0.7033 -0.6655 -0.2500
-2.0400 -10.0744 -2.7631 -0.8014 0.3803 0.4616

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30800
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.353
_diffrn_reflns_theta_min         3.394
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00  27.00   1.00    1.00    --  -42.10  93.00  57.00  108
  2  ω     -6.00  81.00   1.00    1.00    --   42.10 -93.00 -53.00   87
  3  ω     29.00 109.00   1.00    3.51    --  112.00 -93.00 -53.00   80
  4  ω    101.00 178.00   1.00    3.51    --  112.00  93.00  57.00   77
  5  ω   -118.00 -10.00   1.00    1.00    --  -42.10 -77.00 -30.00  108
  6  ω   -116.00 -18.00   1.00    1.00    --  -42.10 -38.00 120.00   98
  7  ω     23.00  98.00   1.00    1.00    --   42.10-125.00-180.00   75
  8  ω     39.00 138.00   1.00    3.51    --  112.00 -45.00 -60.00   99
  9  ω     86.00 178.00   1.00    3.51    --  112.00  45.00-180.00   92
 10  ω     86.00 178.00   1.00    3.51    --  112.00  45.00 120.00   92
 11  ω    121.00 177.00   1.00    3.51    --  112.00 111.00  30.00   56
 12  ω     74.00 109.00   1.00    3.51    --  112.00 -77.00 -30.00   35
 13  ω     85.00 110.00   1.00    3.51    --  112.00  30.00  60.00   25
 14  ω    125.00 151.00   1.00    3.51    --  112.00  30.00  60.00   26
 15  ω     48.00  93.00   1.00    3.51    --  112.00 -95.00 -90.00   45
 16  ω     90.00 115.00   1.00    3.51    --  112.00  30.00  30.00   25
 17  ω    148.00 177.00   1.00    3.51    --  112.00  30.00  30.00   29
 18  ω     70.00 133.00   1.00    3.51    --  112.00 -58.00 -31.73   63
 19  ω     36.00  81.00   1.00    3.51    --  112.00-111.00 -30.00   45
 20  ω    107.00 177.00   1.00    3.51    --  112.00  73.00 -20.05   70
 21  ω     92.00 167.00   1.00    3.51    --  112.00  30.00  90.00   75
 22  ω     76.00 112.00   1.00    3.51    --  112.00-111.00 -90.00   36
 23  ω     59.00  85.00   1.00    3.51    --  112.00 178.00 120.00   26
 24  ω    102.00 128.00   1.00    3.51    --  112.00 178.00 120.00   26
 25  ω     36.00 110.00   1.00    3.51    --  112.00-111.00  30.00   74
 26  ω     31.00  65.00   1.00    3.51    --  112.00 -15.00 -30.00   34
 27  ω    140.00 165.00   1.00    3.51    --  112.00 -15.00 -30.00   25
 28  ω    115.00 132.00   1.00    3.51    --  112.00  30.00 150.00   17
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0439625000
_diffrn_orient_matrix_UB_12      0.0835597000
_diffrn_orient_matrix_UB_13      0.0178370000
_diffrn_orient_matrix_UB_21      -0.1120689000
_diffrn_orient_matrix_UB_22      0.0020970000
_diffrn_orient_matrix_UB_23      -0.0625557000
_diffrn_orient_matrix_UB_31      -0.1185966000
_diffrn_orient_matrix_UB_32      -0.0330367000
_diffrn_orient_matrix_UB_33      0.0409600000
_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                6325
_reflns_number_total             6566
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6566
_refine_ls_number_restraints     502
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+1.6185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 ClA-O3A \\sim ClB-O3B
 with sigma of 0.02
 O4B-O1A \\sim O4A-O1B
 with sigma of 0.04
 ClA-O4B \\sim ClB-O4A
 with sigma of 0.02
 ClA-O1A \\sim ClB-O1B
 with sigma of 0.02
 ClA-O2A \\sim ClB-O2B
 with sigma of 0.02
 O3A-O1A \\sim O3B-O1B
 with sigma of 0.04
 O4B-O2A \\sim O4A-O2B
 with sigma of 0.04
 O2A-O1A \\sim O2B-O1B
 with sigma of 0.04
 O3A-O4B \\sim O3B-O4A
 with sigma of 0.04
 O3A-O2A \\sim O3B-O2B
 with sigma of 0.04
 ClA-O3A \\sim ClA-O4B \\sim ClA-O2A \\sim ClA-O1A
 with sigma of 0.02
 O3A-O4B \\sim O3A-O2A \\sim O3A-O1A \\sim O4B-O2A \\sim O2A-O1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(ClB) = Uanis(ClA)
Uanis(O4A) = Uanis(O4B)
4. Rigid body (RIGU) restrains
 O2, O1, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H26, H24, H13B, ClA, H8A, O3A, H9B, C17, O2B, H10A, O2, O4B, C15, H10C, H15,
 O2A, O1A, H10B, H23, C10, H32, C16, H13C, C12, H13A, H17, C9, H16, H9A, H12B,
 C24, H12A, H25, H12C, C2, H29, O1, C20, C5, C26, H27B, C29, H3, C3, N1, C32,
 N4, C13, H27A, C14, C4, H14B, C27, H14C, C22, H14A, Fe1, H18, C19, H9C, C7,
 C25, C6, C18, C31, ClB, C28, O4A, C11, O3B, N3, O1B, O3, C23, C21, H20B, H4,
 H30, H31, H8B, H21A, C8, H21B, H20A, C1, C30, N2, H8C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O2B)=Sof(ClB)=Sof(O4A)=Sof(O3B)=Sof(O1B)=1-FVAR(1)
 Sof(ClA)=Sof(O3A)=Sof(O4B)=Sof(O2A)=Sof(O1A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C21(H21A,H21B), C20(H20A,H20B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C31(H31), C32(H32), C26(H26), C29(H29), C23(H23), C30(H30), C15(H15),
 C18(H18), C25(H25), C24(H24), C17(H17), C16(H16)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37864(2) 0.51004(2) 0.69680(2) 0.01277(7) Uani 1 1 d . . . . .
O1 O 0.22611(11) 0.56786(6) 0.64730(5) 0.0157(2) Uani 1 1 d . . . . .
O2 O 0.49658(11) 0.60244(6) 0.68942(5) 0.0168(2) Uani 1 1 d . . . . .
O3 O 0.61885(12) 0.74524(7) 0.67075(6) 0.0197(2) Uani 1 1 d . . . . .
H3 H 0.649060 0.707696 0.695270 0.030 Uiso 1 1 calc R U . . .
N1 N 0.24305(14) 0.40956(7) 0.70175(6) 0.0145(2) Uani 1 1 d . . . . .
N3 N 0.46029(14) 0.44880(8) 0.61633(6) 0.0168(3) Uani 1 1 d . . . . .
N4 N 0.36769(14) 0.53506(8) 0.80038(6) 0.0167(3) Uani 1 1 d . . . . .
N2 N 0.53709(13) 0.42884(8) 0.74969(6) 0.0148(2) Uani 1 1 d . . . . .
C2 C 0.41768(16) 0.65766(9) 0.65467(7) 0.0134(3) Uani 1 1 d . . . . .
C1 C 0.27130(16) 0.63972(9) 0.63080(7) 0.0132(3) Uani 1 1 d . . . . .
C28 C 0.30761(16) 0.34740(9) 0.73314(7) 0.0148(3) Uani 1 1 d . . . . .
C5 C 0.24953(16) 0.76687(9) 0.58290(7) 0.0151(3) Uani 1 1 d . . . . .
H4 H 0.192025 0.804860 0.557731 0.018 Uiso 1 1 calc R U . . .
C4 C 0.39390(16) 0.78741(9) 0.60682(7) 0.0149(3) Uani 1 1 d . . . . .
C3 C 0.47792(15) 0.73090(9) 0.64390(7) 0.0138(3) Uani 1 1 d . . . . .
C6 C 0.18379(16) 0.69471(9) 0.59329(7) 0.0141(3) Uani 1 1 d . . . . .
C27 C 0.45584(17) 0.35985(9) 0.77198(8) 0.0173(3) Uani 1 1 d . . . . .
H27A H 0.442419 0.366352 0.819784 0.021 Uiso 1 1 calc R U . . .
H27B H 0.516179 0.312565 0.767808 0.021 Uiso 1 1 calc R U . . .
C31 C 0.03270(17) 0.33143(10) 0.66768(8) 0.0210(3) Uani 1 1 d . . . . .
H31 H -0.062577 0.327222 0.644372 0.025 Uiso 1 1 calc R U . . .
C7 C 0.45756(17) 0.86812(9) 0.59304(8) 0.0179(3) Uani 1 1 d . . . . .
C22 C 0.57087(17) 0.39877(10) 0.63281(8) 0.0188(3) Uani 1 1 d . . . . .
C19 C 0.48967(18) 0.51711(9) 0.84032(8) 0.0179(3) Uani 1 1 d . . . . .
C11 C 0.02634(16) 0.67497(9) 0.56544(8) 0.0169(3) Uani 1 1 d . . . . .
C21 C 0.64524(17) 0.40622(11) 0.70319(8) 0.0214(3) Uani 1 1 d . . . . .
H21A H 0.691081 0.355826 0.717524 0.026 Uiso 1 1 calc R U . . .
H21B H 0.723489 0.446128 0.704403 0.026 Uiso 1 1 calc R U . . .
C13 C 0.02703(18) 0.60352(10) 0.51908(8) 0.0214(3) Uani 1 1 d . . . . .
H13A H 0.089169 0.614345 0.483482 0.032 Uiso 1 1 calc R U . . .
H13B H -0.073173 0.592600 0.499362 0.032 Uiso 1 1 calc R U . . .
H13C H 0.065546 0.558164 0.544895 0.032 Uiso 1 1 calc R U . . .
C32 C 0.10787(17) 0.40150(10) 0.66910(8) 0.0187(3) Uani 1 1 d . . . . .
H32 H 0.062840 0.445254 0.646368 0.022 Uiso 1 1 calc R U . . .
C26 C 0.39283(18) 0.44871(10) 0.55369(8) 0.0207(3) Uani 1 1 d . . . . .
H26 H 0.313949 0.483851 0.542532 0.025 Uiso 1 1 calc R U . . .
C29 C 0.23831(17) 0.27533(9) 0.73363(8) 0.0187(3) Uani 1 1 d . . . . .
H29 H 0.286047 0.232159 0.756134 0.022 Uiso 1 1 calc R U . . .
C23 C 0.61620(18) 0.34610(11) 0.58691(9) 0.0252(4) Uani 1 1 d . . . . .
H23 H 0.692877 0.310103 0.599584 0.030 Uiso 1 1 calc R U . . .
C20 C 0.60625(16) 0.47310(10) 0.80798(7) 0.0183(3) Uani 1 1 d . . . . .
H20A H 0.679049 0.510239 0.793335 0.022 Uiso 1 1 calc R U . . .
H20B H 0.657873 0.436707 0.840655 0.022 Uiso 1 1 calc R U . . .
C30 C 0.09833(18) 0.26738(10) 0.70076(8) 0.0205(3) Uani 1 1 d . . . . .
H30 H 0.048239 0.218878 0.700900 0.025 Uiso 1 1 calc R U . . .
C8 C 0.49705(19) 0.91126(10) 0.65942(8) 0.0224(3) Uani 1 1 d . . . . .
H8A H 0.408710 0.917852 0.682247 0.034 Uiso 1 1 calc R U . . .
H8B H 0.537949 0.962591 0.650596 0.034 Uiso 1 1 calc R U . . .
H8C H 0.569681 0.880840 0.687742 0.034 Uiso 1 1 calc R U . . .
C15 C 0.26054(19) 0.57636(9) 0.82488(9) 0.0216(3) Uani 1 1 d . . . . .
H15 H 0.174240 0.588359 0.796358 0.026 Uiso 1 1 calc R U . . .
C18 C 0.5087(2) 0.54043(10) 0.90676(8) 0.0250(3) Uani 1 1 d . . . . .
H18 H 0.595354 0.527229 0.934571 0.030 Uiso 1 1 calc R U . . .
C14 C -0.06521(17) 0.65647(10) 0.62307(9) 0.0224(3) Uani 1 1 d . . . . .
H14A H -0.019751 0.613295 0.649643 0.034 Uiso 1 1 calc R U . . .
H14B H -0.164658 0.641622 0.604889 0.034 Uiso 1 1 calc R U . . .
H14C H -0.069597 0.702692 0.651432 0.034 Uiso 1 1 calc R U . . .
C25 C 0.43472(19) 0.39903(11) 0.50498(8) 0.0248(4) Uani 1 1 d . . . . .
H25 H 0.387011 0.400711 0.460774 0.030 Uiso 1 1 calc R U . . .
C9 C 0.59542(19) 0.85894(10) 0.55592(9) 0.0250(3) Uani 1 1 d . . . . .
H9A H 0.669191 0.828301 0.583398 0.037 Uiso 1 1 calc R U . . .
H9B H 0.635414 0.910590 0.547458 0.037 Uiso 1 1 calc R U . . .
H9C H 0.569160 0.832111 0.513366 0.037 Uiso 1 1 calc R U . . .
C24 C 0.54739(19) 0.34697(12) 0.52205(9) 0.0282(4) Uani 1 1 d . . . . .
H24 H 0.577667 0.311946 0.489629 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3982(2) 0.58347(11) 0.93162(9) 0.0296(4) Uani 1 1 d . . . . .
H17 H 0.409095 0.600225 0.976831 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3481(2) 0.91874(10) 0.54922(9) 0.0245(3) Uani 1 1 d . . . . .
H10A H 0.322097 0.892693 0.506276 0.037 Uiso 1 1 calc R U . . .
H10B H 0.392615 0.969507 0.541647 0.037 Uiso 1 1 calc R U . . .
H10C H 0.259581 0.926362 0.571734 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2727(2) 0.60189(10) 0.89066(9) 0.0277(4) Uani 1 1 d . . . . .
H16 H 0.196483 0.631327 0.907085 0.033 Uiso 1 1 calc R U . . .
C12 C -0.04748(18) 0.74236(10) 0.52472(9) 0.0252(3) Uani 1 1 d . . . . .
H12A H -0.050130 0.788599 0.553202 0.038 Uiso 1 1 calc R U . . .
H12B H -0.147719 0.727406 0.507877 0.038 Uiso 1 1 calc R U . . .
H12C H 0.008205 0.754199 0.487049 0.038 Uiso 1 1 calc R U . . .
ClA Cl 0.8632(3) 0.65450(18) 0.81838(15) 0.0189(3) Uani 0.629(7) 1 d D . P A 1
O3A O 0.9850(5) 0.7047(3) 0.8177(3) 0.0368(10) Uani 0.629(7) 1 d D . P A 1
O4B O 0.8657(16) 0.6156(5) 0.8809(5) 0.0579(16) Uani 0.629(7) 1 d D . P A 1
O2A O 0.8706(4) 0.59206(19) 0.77164(16) 0.0377(8) Uani 0.629(7) 1 d D . P A 1
O1A O 0.7365(4) 0.70036(19) 0.8022(2) 0.0564(11) Uani 0.629(7) 1 d D . P A 1
O2B O 0.8056(7) 0.6255(4) 0.76182(18) 0.0384(14) Uani 0.371(7) 1 d D . P A 2
ClB Cl 0.8430(5) 0.6579(3) 0.8295(2) 0.0189(3) Uani 0.371(7) 1 d D . P A 2
O4A O 0.870(3) 0.5979(9) 0.8764(8) 0.0579(16) Uani 0.371(7) 1 d D . P A 2
O3B O 0.9773(12) 0.7018(8) 0.8358(7) 0.071(4) Uani 0.371(7) 1 d D . P A 2
O1B O 0.7213(4) 0.7028(3) 0.8466(4) 0.0470(17) Uani 0.371(7) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9072(11) . ?
Fe1 O2 1.9326(11) . ?
Fe1 N1 2.1328(13) . ?
Fe1 N3 2.1326(13) . ?
Fe1 N4 2.1427(13) . ?
Fe1 N2 2.2035(13) . ?
O1 C1 1.3523(18) . ?
O2 C2 1.3424(18) . ?
O3 H3 0.8400 . ?
O3 C3 1.3697(18) . ?
N1 C28 1.3438(19) . ?
N1 C32 1.348(2) . ?
N3 C22 1.343(2) . ?
N3 C26 1.345(2) . ?
N4 C19 1.343(2) . ?
N4 C15 1.347(2) . ?
N2 C27 1.4920(19) . ?
N2 C21 1.4864(19) . ?
N2 C20 1.4827(19) . ?
C2 C1 1.411(2) . ?
C2 C3 1.398(2) . ?
C1 C6 1.405(2) . ?
C28 C27 1.510(2) . ?
C28 C29 1.390(2) . ?
C5 H4 0.9500 . ?
C5 C4 1.405(2) . ?
C5 C6 1.401(2) . ?
C4 C3 1.403(2) . ?
C4 C7 1.538(2) . ?
C6 C11 1.531(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.383(2) . ?
C31 C30 1.388(2) . ?
C7 C8 1.537(2) . ?
C7 C9 1.544(2) . ?
C7 C10 1.534(2) . ?
C22 C21 1.512(2) . ?
C22 C23 1.387(2) . ?
C19 C20 1.512(2) . ?
C19 C18 1.390(2) . ?
C11 C13 1.540(2) . ?
C11 C14 1.536(2) . ?
C11 C12 1.532(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C32 H32 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.384(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C30 H30 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.389(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.381(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C24 H24 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.380(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 H16 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
ClA O3A 1.412(5) . ?
ClA O4B 1.424(7) . ?
ClA O2A 1.432(4) . ?
ClA O1A 1.412(4) . ?
O2B ClB 1.479(6) . ?
ClB O4A 1.402(10) . ?
ClB O3B 1.436(9) . ?
ClB O1B 1.428(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 85.40(5) . . ?
O1 Fe1 N1 92.56(5) . . ?
O1 Fe1 N3 98.97(5) . . ?
O1 Fe1 N4 107.29(5) . . ?
O1 Fe1 N2 172.11(5) . . ?
O2 Fe1 N1 177.82(5) . . ?
O2 Fe1 N3 95.74(5) . . ?
O2 Fe1 N4 89.74(5) . . ?
O2 Fe1 N2 102.04(5) . . ?
N1 Fe1 N4 91.61(5) . . ?
N1 Fe1 N2 79.96(5) . . ?
N3 Fe1 N1 83.80(5) . . ?
N3 Fe1 N4 153.52(5) . . ?
N3 Fe1 N2 77.86(5) . . ?
N4 Fe1 N2 75.67(5) . . ?
C1 O1 Fe1 111.99(9) . . ?
C2 O2 Fe1 110.02(9) . . ?
C3 O3 H3 109.5 . . ?
C28 N1 Fe1 115.59(10) . . ?
C28 N1 C32 119.01(14) . . ?
C32 N1 Fe1 124.82(11) . . ?
C22 N3 Fe1 116.33(10) . . ?
C22 N3 C26 119.44(14) . . ?
C26 N3 Fe1 123.35(11) . . ?
C19 N4 Fe1 114.53(10) . . ?
C19 N4 C15 119.68(14) . . ?
C15 N4 Fe1 124.99(11) . . ?
C27 N2 Fe1 108.71(9) . . ?
C21 N2 Fe1 108.09(9) . . ?
C21 N2 C27 111.79(13) . . ?
C20 N2 Fe1 105.34(9) . . ?
C20 N2 C27 110.64(12) . . ?
C20 N2 C21 111.98(12) . . ?
O2 C2 C1 117.71(13) . . ?
O2 C2 C3 120.91(13) . . ?
C3 C2 C1 121.36(13) . . ?
O1 C1 C2 114.85(13) . . ?
O1 C1 C6 124.77(13) . . ?
C6 C1 C2 120.38(14) . . ?
N1 C28 C27 117.34(13) . . ?
N1 C28 C29 121.92(14) . . ?
C29 C28 C27 120.63(14) . . ?
C4 C5 H4 117.5 . . ?
C6 C5 H4 117.5 . . ?
C6 C5 C4 125.09(14) . . ?
C5 C4 C7 121.71(14) . . ?
C3 C4 C5 117.02(14) . . ?
C3 C4 C7 121.28(13) . . ?
O3 C3 C2 118.18(13) . . ?
O3 C3 C4 121.92(13) . . ?
C2 C3 C4 119.90(13) . . ?
C1 C6 C11 120.79(13) . . ?
C5 C6 C1 116.21(13) . . ?
C5 C6 C11 123.00(13) . . ?
N2 C27 C28 114.04(12) . . ?
N2 C27 H27A 108.7 . . ?
N2 C27 H27B 108.7 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C32 C31 H31 120.4 . . ?
C32 C31 C30 119.11(15) . . ?
C30 C31 H31 120.4 . . ?
C4 C7 C9 110.00(13) . . ?
C8 C7 C4 109.54(12) . . ?
C8 C7 C9 109.92(14) . . ?
C10 C7 C4 111.99(13) . . ?
C10 C7 C8 107.94(13) . . ?
C10 C7 C9 107.41(13) . . ?
N3 C22 C21 115.59(14) . . ?
N3 C22 C23 121.52(15) . . ?
C23 C22 C21 122.85(15) . . ?
N4 C19 C20 116.04(13) . . ?
N4 C19 C18 121.50(16) . . ?
C18 C19 C20 122.42(15) . . ?
C6 C11 C13 109.47(12) . . ?
C6 C11 C14 109.82(12) . . ?
C6 C11 C12 112.07(13) . . ?
C14 C11 C13 109.38(13) . . ?
C12 C11 C13 107.75(13) . . ?
C12 C11 C14 108.29(13) . . ?
N2 C21 C22 110.35(12) . . ?
N2 C21 H21A 109.6 . . ?
N2 C21 H21B 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C32 C31 122.01(15) . . ?
N1 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
N3 C26 H26 119.0 . . ?
N3 C26 C25 122.07(16) . . ?
C25 C26 H26 119.0 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.00(15) . . ?
C30 C29 H29 120.5 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.77(17) . . ?
C24 C23 H23 120.6 . . ?
N2 C20 C19 109.49(12) . . ?
N2 C20 H20A 109.8 . . ?
N2 C20 H20B 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C31 C30 H30 120.5 . . ?
C29 C30 C31 118.93(15) . . ?
C29 C30 H30 120.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C15 H15 119.1 . . ?
N4 C15 C16 121.82(17) . . ?
C16 C15 H15 119.1 . . ?
C19 C18 H18 120.7 . . ?
C17 C18 C19 118.55(17) . . ?
C17 C18 H18 120.7 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C26 C25 H25 120.7 . . ?
C24 C25 C26 118.55(16) . . ?
C24 C25 H25 120.7 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.62(16) . . ?
C25 C24 H24 120.2 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.03(16) . . ?
C16 C17 H17 120.0 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.41(16) . . ?
C17 C16 H16 120.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3A ClA O4B 110.9(6) . . ?
O3A ClA O2A 110.8(3) . . ?
O4B ClA O2A 103.5(5) . . ?
O1A ClA O3A 107.0(3) . . ?
O1A ClA O4B 113.6(6) . . ?
O1A ClA O2A 111.1(3) . . ?
O4A ClB O2B 110.6(9) . . ?
O4A ClB O3B 103.8(12) . . ?
O4A ClB O1B 108.5(11) . . ?
O3B ClB O2B 113.0(6) . . ?
O1B ClB O2B 108.3(5) . . ?
O1B ClB O3B 112.5(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C2 -1.67(15) . . . . ?
Fe1 O1 C1 C6 178.69(11) . . . . ?
Fe1 O2 C2 C1 -0.18(15) . . . . ?
Fe1 O2 C2 C3 178.44(11) . . . . ?
Fe1 N1 C28 C27 11.22(16) . . . . ?
Fe1 N1 C28 C29 -172.57(11) . . . . ?
Fe1 N1 C32 C31 171.81(11) . . . . ?
Fe1 N3 C22 C21 -13.62(18) . . . . ?
Fe1 N3 C22 C23 168.75(13) . . . . ?
Fe1 N3 C26 C25 -169.55(12) . . . . ?
Fe1 N4 C19 C20 -7.62(17) . . . . ?
Fe1 N4 C19 C18 170.09(12) . . . . ?
Fe1 N4 C15 C16 -168.64(12) . . . . ?
Fe1 N2 C27 C28 21.76(15) . . . . ?
Fe1 N2 C21 C22 -36.46(15) . . . . ?
Fe1 N2 C20 C19 43.84(14) . . . . ?
O1 C1 C6 C5 178.36(13) . . . . ?
O1 C1 C6 C11 -2.2(2) . . . . ?
O2 C2 C1 O1 1.25(19) . . . . ?
O2 C2 C1 C6 -179.09(13) . . . . ?
O2 C2 C3 O3 -1.1(2) . . . . ?
O2 C2 C3 C4 179.31(13) . . . . ?
N1 C28 C27 N2 -22.86(19) . . . . ?
N1 C28 C29 C30 0.0(2) . . . . ?
N3 C22 C21 N2 34.3(2) . . . . ?
N3 C22 C23 C24 1.7(3) . . . . ?
N3 C26 C25 C24 1.4(3) . . . . ?
N4 C19 C20 N2 -25.73(19) . . . . ?
N4 C19 C18 C17 -0.2(2) . . . . ?
N4 C15 C16 C17 -0.5(3) . . . . ?
C2 C1 C6 C5 -1.3(2) . . . . ?
C2 C1 C6 C11 178.20(13) . . . . ?
C1 C2 C3 O3 177.47(13) . . . . ?
C1 C2 C3 C4 -2.1(2) . . . . ?
C1 C6 C11 C13 -59.05(18) . . . . ?
C1 C6 C11 C14 61.06(18) . . . . ?
C1 C6 C11 C12 -178.54(14) . . . . ?
C28 N1 C32 C31 0.9(2) . . . . ?
C28 C29 C30 C31 0.8(2) . . . . ?
C5 C4 C3 O3 -178.63(13) . . . . ?
C5 C4 C3 C2 1.0(2) . . . . ?
C5 C4 C7 C8 117.43(15) . . . . ?
C5 C4 C7 C9 -121.65(15) . . . . ?
C5 C4 C7 C10 -2.3(2) . . . . ?
C5 C6 C11 C13 120.38(15) . . . . ?
C5 C6 C11 C14 -119.52(15) . . . . ?
C5 C6 C11 C12 0.9(2) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
C4 C5 C6 C11 -179.31(14) . . . . ?
C3 C2 C1 O1 -177.36(12) . . . . ?
C3 C2 C1 C6 2.3(2) . . . . ?
C3 C4 C7 C8 -62.63(18) . . . . ?
C3 C4 C7 C9 58.28(18) . . . . ?
C3 C4 C7 C10 177.65(13) . . . . ?
C6 C5 C4 C3 0.0(2) . . . . ?
C6 C5 C4 C7 179.96(13) . . . . ?
C27 N2 C21 C22 83.14(16) . . . . ?
C27 N2 C20 C19 -73.47(16) . . . . ?
C27 C28 C29 C30 176.06(14) . . . . ?
C7 C4 C3 O3 1.4(2) . . . . ?
C7 C4 C3 C2 -178.99(13) . . . . ?
C22 N3 C26 C25 -0.7(2) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C19 N4 C15 C16 0.6(2) . . . . ?
C19 C18 C17 C16 0.3(3) . . . . ?
C21 N2 C27 C28 -97.48(15) . . . . ?
C21 N2 C20 C19 161.09(13) . . . . ?
C21 C22 C23 C24 -175.78(16) . . . . ?
C32 N1 C28 C27 -177.05(13) . . . . ?
C32 N1 C28 C29 -0.8(2) . . . . ?
C32 C31 C30 C29 -0.8(2) . . . . ?
C26 N3 C22 C21 176.78(14) . . . . ?
C26 N3 C22 C23 -0.9(2) . . . . ?
C26 C25 C24 C23 -0.5(3) . . . . ?
C29 C28 C27 N2 160.87(13) . . . . ?
C23 C22 C21 N2 -148.08(16) . . . . ?
C20 N2 C27 C28 136.98(13) . . . . ?
C20 N2 C21 C22 -152.06(14) . . . . ?
C20 C19 C18 C17 177.35(15) . . . . ?
C30 C31 C32 N1 -0.1(2) . . . . ?
C15 N4 C19 C20 -177.93(14) . . . . ?
C15 N4 C19 C18 -0.2(2) . . . . ?
C18 C19 C20 N2 156.58(15) . . . . ?
C18 C17 C16 C15 0.1(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 2.498
_oxdiff_exptl_absorpt_empirical_full_min 0.771
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

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

data_mc_2_3_100_autored
_database_code_depnum_ccdc_archive 'CCDC 2418506'
loop_
_audit_author_name
_audit_author_address
'Oleg Demidov'
;North Caucasus Federal University, Department of Chemistry
Russia
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2023-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        
'(3-methoxymethyl-4,6-di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) perchlorate'
_chemical_name_common            
'(3-methoxymethyl-4,6-di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) perchlorate'
_chemical_formula_moiety         'C34 H42 Fe N4 O3, Cl O4'
_chemical_formula_sum            'C34 H42 Cl Fe N4 O7'
_chemical_compound_source        Rostov-on-Don
_chemical_formula_weight         710.01
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            violet
_diffrn_ambient_temperature      100.01(10)
_chemical_oxdiff_formula         'C34 H42 Cl Fe N4 O7'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   23.3854(5)
_cell_length_b                   16.8312(3)
_cell_length_c                   19.8747(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.072(2)
_cell_angle_gamma                90
_cell_volume                     7249.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13952
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.4010
_cell_measurement_theta_min      4.4730
_shelx_estimated_absorpt_T_max   0.464
_shelx_estimated_absorpt_T_min   0.295
_exptl_absorpt_coefficient_mu    4.430
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 8 -6 0.1273
5 -6 -11 0.1444
0 7 -9 0.1088
-5 6 11 0.1273
-15 2 4 0.1175
13 -5 -1 0.1262
4 -4 -12 0.1412
0 8 -8 0.1094
0 -8 8 0.1091
5 7 -10 0.1112
-4 -8 9 0.1084
12 3 -11 0.0959
14 1 -9 0.0870
-13 1 11 0.1156
-14 -4 6 0.1134
0 -6 -10 0.1514
15 0 -6 0.0946
-14 1 8 0.1087
-15 -1 5 0.1094

_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.205
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.5492 7.5718 -5.6625 0.8531 -0.5217 -0.0091
4.9522 -5.7849 -10.9354 0.0088 -0.0030 1.0000
-0.1143 7.4439 -8.7202 0.9529 -0.2275 0.2006
-5.1068 5.8310 10.8985 -0.0030 -0.0088 -1.0000
-14.7925 2.3323 3.8812 0.0742 -0.9221 -0.3797
13.1705 -4.6158 -1.0659 -0.3655 0.8785 0.3076
3.8806 -4.4309 -11.7251 0.1520 -0.0953 0.9838
-0.3971 7.8327 -8.2084 0.9618 -0.2303 0.1480
0.4843 -7.9541 8.0388 -0.9641 0.2308 -0.1309
4.6598 7.0399 -9.8676 0.9512 0.0751 0.2991
-4.2616 -7.8445 8.9821 -0.9764 -0.0773 -0.2016
11.7974 2.8234 -10.6294 0.6291 0.5368 0.5622
13.8568 1.4040 -9.0606 0.4428 0.7219 0.5318
-12.6799 0.6217 10.5845 -0.3581 -0.5826 -0.7296
-14.0552 -3.7465 6.3965 -0.5065 -0.8272 -0.2435
0.2993 -6.4097 -9.7672 -0.0701 -0.3017 0.9508
15.1049 0.2480 -5.9909 0.2149 0.8953 0.3901
-14.4123 1.3238 8.0634 -0.1870 -0.7766 -0.6017
-15.1328 -0.8395 5.1130 -0.2222 -0.9264 -0.3040

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38895
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.214
_diffrn_reflns_theta_min         3.557
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  35.00   1.00    5.00    --  -41.85  78.00  66.00  110
  2  ω    -24.00  75.00   1.00    5.00    --   41.85 -78.00 -58.00   99
  3  ω    100.00 178.00   1.00   20.00    --  112.00  78.00  66.00   78
  4  ω     35.00 145.00   1.00   20.00    --  112.00 -78.00 -58.00  110
  5  ω    -92.00  -2.00   1.00    5.00    --  -41.85 125.00 150.00   90
  6  ω     14.00 114.00   1.00    5.00    --   41.85  57.00 120.00  100
  7  ω     86.00 178.00   1.00   20.00    --  112.00  45.00 -30.00   92
  8  ω     36.00 140.00   1.00   20.00    --  112.00 -30.00 120.00  104
  9  ω     37.00 137.00   1.00   20.00    --  112.00 -35.00 -36.41  100
 10  ω     84.00 178.00   1.00   20.00    --  112.00  30.00  60.00   94
 11  ω     84.00 178.00   1.00   20.00    --  112.00  30.00  30.00   94
 12  ω    100.00 178.00   1.00   20.00    --  112.00 111.00 150.00   78
 13  ω     79.00 164.00   1.00   20.00    --  112.00  77.00  30.00   85
 14  ω     42.00  69.00   1.00   20.00    --  112.00-111.00  90.00   27
 15  ω     64.00 141.00   1.00   20.00    --  112.00 -61.00  60.00   77
 16  ω    108.00 160.00   1.00   20.00    --  112.00  77.00-120.00   52
 17  ω     61.00  88.00   1.00   20.00    --  112.00-111.00-120.00   27
 18  ω     31.00 109.00   1.00   20.00    --  112.00 -95.00 -60.00   78
 19  ω     87.00 157.00   1.00   20.00    --  112.00  47.00 120.44   70
 20  ω     40.00  74.00   1.00   20.00    --  112.00 -45.00-120.00   34
 21  ω    106.00 132.00   1.00   20.00    --  112.00 -45.00-120.00   26
 22  ω     38.00  69.00   1.00   20.00    --  112.00-111.00-180.00   31
 23  ω     78.00 110.00   1.00   20.00    --  112.00-111.00-180.00   32
 24  ω     58.00  95.00   1.00   20.00    --  112.00 178.00  60.00   37
 25  ω    112.00 139.00   1.00   20.00    --  112.00 178.00  60.00   27
 26  ω     65.00  92.00   1.00   20.00    --  112.00 -45.00 -90.00   27
 27  ω     77.00 113.00   1.00   20.00    --  112.00 -45.00 -60.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0042816000
_diffrn_orient_matrix_UB_12      0.0770056000
_diffrn_orient_matrix_UB_13      -0.0434842000
_diffrn_orient_matrix_UB_21      0.0709384000
_diffrn_orient_matrix_UB_22      0.0052407000
_diffrn_orient_matrix_UB_23      0.0296275000
_diffrn_orient_matrix_UB_31      0.0008460000
_diffrn_orient_matrix_UB_32      -0.0492119000
_diffrn_orient_matrix_UB_33      -0.0650258000
_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                6792
_reflns_number_total             7538
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         7538
_refine_ls_number_restraints     695
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.060
_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)+(0.0775P)²+11.6755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1592
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-Cl1 \\sim O4A-Cl1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C26A) = Uanis(C26)
4. Rigid body (RIGU) restrains
 N4, N3, C7, C28, C9, C10, C11, C12, C12A, N3A, C7A, C8A, C9A, C10A, C11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3A, H21, C30A, H28, C27A, H30D, N2, C33A, C19, C25A, H33D, H26F, H30E, C26A,
 C31A, N3, H4A, H25B, C9A, H4, H7A, C8, C8A, C29A, H9A, O1A, H8B, H35B, C2A, N4,
  H10A, C14, C1A, C9, C6A, H13B, C4A, C23, H25D, H18, O2A, H25A, C5A, H33E, H8C,
  H8A, C3A, H29F, H25C, H26D, H8D, C35, H33F, C10A, H32F, C11A, C12, H29D, C33,
 H7, C17, O1, H22, C24, H15, O3, H33A, H9, H33B, C10, C22, C13, H33C, C31, H12A,
  H19A, C27, C15, H16, C4, H17, C25, C16, C21, C30, H19B, H12B, C32, H26C, H34A,
  C34, H34D, H29A, H26E, H34C, H34E, C29, H29B, H32E, H29C, H30A, C34A, H30C,
 H32D, H26A, H34F, H30B, C26, C32A, H26B, H30F, H34B, H35A, H32A, H35C, H32B,
 Cl1, N3A, H29E, C7A, H10, C12A, C11, O5A, O2, O6, H24, H12D, C2, O7, C1, O4,
 C20, O5, C7, H32C, C28, O6A, Fe1, O4A, N1, H12C, H13A, C6, C5, H23, C18, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O6A)=Sof(O4A)=Sof(O5A)=1-FVAR(1)
 Sof(O4)=Sof(O5)=Sof(O6)=FVAR(1)
 Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(N3A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=1-FVAR(2)
 Sof(N3)=Sof(C7)=Sof(H7)=Sof(C28)=Sof(H28)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=
 Sof(C11)=Sof(C12)=Sof(H12A)=Sof(H12B)=FVAR(2)
 Sof(O2A)=Sof(O3A)=Sof(C2A)=Sof(C1A)=Sof(C5A)=Sof(C6A)=Sof(C3A)=Sof(C4A)=
 Sof(H4A)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C31A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C27A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C29A)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(O1A)=1-FVAR(3)
 Sof(O2)=Sof(O1)=Sof(O3)=Sof(C2)=Sof(C1)=Sof(C5)=Sof(C6)=Sof(C3)=Sof(C4)=
 Sof(H4)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C31)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C27)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C8)=Sof(H8B)=
 Sof(H8C)=Sof(H8D)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C19(H19A,H19B), C25(H25A,H25B), C12(H12A,H12B), C12A(H12C,
 H12D), C25A(H25C,H25D)
6.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C7(H7), C28(H28), C9(H9), C10(H10), C23(H23), C18(H18), C4(H4),
 C21(H21), C15(H15), C17(H17), C22(H22), C16(H16), C7A(H7A), C8A(H8A), C9A(H9A),
  C10A(H10A), C4A(H4A)
6.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C26(H26A,H26B,
 H26C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C8(H8B,H8C,H8D), C33A(H33D,
 H33E,H33F), C30A(H30D,H30E,H30F), C29A(H29D,H29E,H29F), C26A(H26D,H26E,H26F),
 C34A(H34D,H34E,H34F), C32A(H32D,H32E,H32F), 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
Fe1 Fe 0.44754(2) 0.62699(3) 0.64582(2) 0.04084(14) Uani 1 1 d . . . . .
O1 O 0.42100(13) 0.69020(18) 0.56084(15) 0.0441(7) Uani 0.898(3) 1 d . . P A 1
O2 O 0.52621(10) 0.66432(15) 0.66206(13) 0.0466(5) Uani 0.898(3) 1 d . . P A 1
N4 N 0.45315(11) 0.52811(13) 0.59306(12) 0.0402(5) Uani 1 1 d . . . . .
O3 O 0.63035(14) 0.7794(2) 0.74351(15) 0.0577(8) Uani 0.898(3) 1 d . . P A 1
N2 N 0.36220(12) 0.58290(17) 0.62843(15) 0.0546(6) Uani 1 1 d . . . . .
N1 N 0.47523(13) 0.55809(14) 0.73352(13) 0.0513(6) Uani 1 1 d . . . . .
C1 C 0.4675(2) 0.7341(2) 0.55798(19) 0.0415(7) Uani 0.898(3) 1 d . . P A 1
C2 C 0.5258(2) 0.7198(2) 0.6141(2) 0.0407(7) Uani 0.898(3) 1 d . . P A 1
C20 C 0.39887(15) 0.49104(18) 0.55937(16) 0.0506(7) Uani 1 1 d . . . . .
C24 C 0.50550(15) 0.49533(17) 0.59343(16) 0.0488(6) Uani 1 1 d . . . . .
H24 H 0.543571 0.522238 0.616727 0.059 Uiso 1 1 calc R U . . .
C14 C 0.42992(17) 0.51289(19) 0.74003(17) 0.0544(7) Uani 1 1 d . . . . .
N3 N 0.4265(3) 0.7109(2) 0.6960(2) 0.0488(9) Uani 0.725(7) 1 d . . P A 1
C7 C 0.4664(3) 0.7642(3) 0.7406(2) 0.0578(13) Uani 0.725(7) 1 d . . P A 1
H7 H 0.509574 0.758078 0.752999 0.069 Uiso 0.725(7) 1 calc R U P A 1
C28 C 0.4445(3) 0.8273(3) 0.7680(3) 0.0774(17) Uani 0.725(7) 1 d . . P A 1
H28 H 0.472400 0.865051 0.798625 0.093 Uiso 0.725(7) 1 calc R U P A 1
C9 C 0.3846(6) 0.8351(7) 0.7516(6) 0.097(4) Uani 0.725(7) 1 d . . P A 1
H9 H 0.369900 0.878849 0.770736 0.116 Uiso 0.725(7) 1 calc R U P A 1
C10 C 0.3426(3) 0.7810(3) 0.7070(3) 0.0732(16) Uani 0.725(7) 1 d . . P A 1
H10 H 0.299502 0.786368 0.695629 0.088 Uiso 0.725(7) 1 calc R U P A 1
C11 C 0.3663(4) 0.7190(4) 0.6799(4) 0.0551(15) Uani 0.725(7) 1 d . . P A 1
C4 C 0.5768(3) 0.8133(4) 0.5627(3) 0.0480(13) Uani 0.898(3) 1 d . . P A 1
C3 C 0.57981(15) 0.75897(18) 0.61754(16) 0.0435(7) Uani 0.898(3) 1 d . . P A 1
C6 C 0.46288(18) 0.7918(2) 0.50514(18) 0.0482(7) Uani 0.898(3) 1 d . . P A 1
C13 C 0.36565(17) 0.5327(2) 0.6923(2) 0.0614(8) Uani 1 1 d . . . . .
H13A H 0.345642 0.561441 0.721054 0.074 Uiso 1 1 calc R U . . .
H13B H 0.342427 0.482858 0.674477 0.074 Uiso 1 1 calc R U . . .
C23 C 0.5048(2) 0.4229(2) 0.5604(2) 0.0654(9) Uani 1 1 d . . . . .
H23 H 0.542138 0.400054 0.560858 0.078 Uiso 1 1 calc R U . . .
C19 C 0.34391(15) 0.5363(2) 0.56055(19) 0.0606(8) Uani 1 1 d . . . . .
H19A H 0.328389 0.572339 0.518142 0.073 Uiso 1 1 calc R U . . .
H19B H 0.310447 0.498865 0.557799 0.073 Uiso 1 1 calc R U . . .
C18 C 0.53422(18) 0.5454(2) 0.77749(18) 0.0652(9) Uani 1 1 d . . . . .
H18 H 0.565844 0.576672 0.771574 0.078 Uiso 1 1 calc R U . . .
C5 C 0.5172(2) 0.8275(2) 0.50823(18) 0.0512(8) Uani 0.898(3) 1 d . . P A 1
H4 H 0.514556 0.864482 0.471057 0.061 Uiso 0.898(3) 1 calc R U P A 1
C25 C 0.63546(16) 0.7383(2) 0.68344(18) 0.0500(7) Uani 0.898(3) 1 d . . P A 1
H25A H 0.637166 0.680229 0.692057 0.060 Uiso 0.898(3) 1 calc R U P A 1
H25B H 0.673572 0.754544 0.676526 0.060 Uiso 0.898(3) 1 calc R U P A 1
C21 C 0.3959(2) 0.4188(2) 0.5262(2) 0.0678(9) Uani 1 1 d . . . . .
H21 H 0.357430 0.392664 0.503164 0.081 Uiso 1 1 calc R U . . .
C31 C 0.3990(2) 0.8137(3) 0.44705(19) 0.0607(10) Uani 0.898(3) 1 d . . P A 1
C15 C 0.4436(2) 0.4525(2) 0.7918(2) 0.0735(10) Uani 1 1 d . . . . .
H15 H 0.411749 0.419676 0.795093 0.088 Uiso 1 1 calc R U . . .
C17 C 0.5499(2) 0.4881(2) 0.8310(2) 0.0735(10) Uani 1 1 d . . . . .
H17 H 0.591667 0.480911 0.862715 0.088 Uiso 1 1 calc R U . . .
C22 C 0.4501(2) 0.3847(2) 0.5271(2) 0.0737(11) Uani 1 1 d . . . . .
H22 H 0.449086 0.334698 0.504532 0.088 Uiso 1 1 calc R U . . .
C33 C 0.35951(18) 0.8496(2) 0.4849(2) 0.0605(9) Uani 0.898(3) 1 d . . P A 1
H33A H 0.354244 0.810814 0.518907 0.091 Uiso 0.898(3) 1 calc R U P A 1
H33B H 0.319029 0.863993 0.448739 0.091 Uiso 0.898(3) 1 calc R U P A 1
H33C H 0.379800 0.897283 0.511635 0.091 Uiso 0.898(3) 1 calc R U P A 1
C12 C 0.3262(3) 0.6586(4) 0.6271(4) 0.0580(13) Uani 0.725(7) 1 d . . P A 1
H12A H 0.310660 0.681214 0.577509 0.070 Uiso 0.725(7) 1 calc R U P A 1
H12B H 0.290223 0.645883 0.639940 0.070 Uiso 0.725(7) 1 calc R U P A 1
C27 C 0.6340(2) 0.8512(2) 0.5558(2) 0.0608(9) Uani 0.898(3) 1 d . . P A 1
C16 C 0.5035(2) 0.4412(2) 0.8377(2) 0.0752(10) Uani 1 1 d . . . . .
H16 H 0.513287 0.401266 0.874093 0.090 Uiso 1 1 calc R U . . .
C30 C 0.6171(3) 0.9084(3) 0.4906(3) 0.0778(13) Uani 0.898(3) 1 d . . P A 1
H30A H 0.594818 0.879163 0.445648 0.117 Uiso 0.898(3) 1 calc R U P A 1
H30B H 0.654801 0.931274 0.488235 0.117 Uiso 0.898(3) 1 calc R U P A 1
H30C H 0.590764 0.951077 0.496345 0.117 Uiso 0.898(3) 1 calc R U P A 1
C29 C 0.6701(2) 0.9018(3) 0.6236(3) 0.0710(11) Uani 0.898(3) 1 d . . P A 1
H29A H 0.644924 0.947427 0.626074 0.107 Uiso 0.898(3) 1 calc R U P A 1
H29B H 0.708570 0.920724 0.620216 0.107 Uiso 0.898(3) 1 calc R U P A 1
H29C H 0.679650 0.869307 0.667373 0.107 Uiso 0.898(3) 1 calc R U P A 1
C26 C 0.6782(2) 0.7600(3) 0.8090(2) 0.0787(13) Uani 0.898(3) 1 d . . P A 1
H26A H 0.717655 0.777247 0.807321 0.118 Uiso 0.898(3) 1 calc R U P A 1
H26B H 0.678972 0.702337 0.816294 0.118 Uiso 0.898(3) 1 calc R U P A 1
H26C H 0.671442 0.786705 0.849179 0.118 Uiso 0.898(3) 1 calc R U P A 1
C34 C 0.4048(3) 0.8760(4) 0.3929(3) 0.0886(17) Uani 0.898(3) 1 d . . P A 1
H34A H 0.425099 0.923683 0.419452 0.133 Uiso 0.898(3) 1 calc R U P A 1
H34B H 0.363605 0.889846 0.358111 0.133 Uiso 0.898(3) 1 calc R U P A 1
H34C H 0.429370 0.853855 0.366888 0.133 Uiso 0.898(3) 1 calc R U P A 1
C32 C 0.3670(2) 0.7396(3) 0.4045(2) 0.0907(17) Uani 0.898(3) 1 d . . P A 1
H32A H 0.394295 0.713774 0.383797 0.136 Uiso 0.898(3) 1 calc R U P A 1
H32B H 0.328493 0.755085 0.365260 0.136 Uiso 0.898(3) 1 calc R U P A 1
H32C H 0.357975 0.702531 0.437197 0.136 Uiso 0.898(3) 1 calc R U P A 1
O4 O 0.6453(3) 0.4973(5) 0.6598(5) 0.084(2) Uani 0.511(8) 1 d D . P B 1
Cl1 Cl 0.70528(4) 0.49383(5) 0.66922(5) 0.0674(2) Uani 1 1 d D . . . .
O7 O 0.74190(16) 0.4440(3) 0.7246(2) 0.1257(16) Uani 1 1 d . . . . .
O5 O 0.7393(3) 0.5657(4) 0.6916(5) 0.097(3) Uani 0.511(8) 1 d . . P B 1
O6 O 0.7154(3) 0.4711(4) 0.6043(3) 0.077(2) Uani 0.511(8) 1 d . . P B 1
O6A O 0.6667(5) 0.4387(6) 0.6193(5) 0.128(4) Uani 0.489(8) 1 d . . P B 2
O4A O 0.6576(4) 0.5270(6) 0.6955(6) 0.112(3) Uani 0.489(8) 1 d D . P B 2
O5A O 0.7237(4) 0.5466(8) 0.6303(6) 0.144(5) Uani 0.489(8) 1 d . . P B 2
C12A C 0.3099(9) 0.6385(12) 0.6022(10) 0.068(4) Uani 0.275(7) 1 d . . P A 2
H12C H 0.271880 0.614327 0.603969 0.081 Uiso 0.275(7) 1 calc R U P A 2
H12D H 0.302002 0.656261 0.552035 0.081 Uiso 0.275(7) 1 calc R U P A 2
N3A N 0.3929(9) 0.7170(8) 0.6837(8) 0.053(3) Uani 0.275(7) 1 d . . P A 2
C7A C 0.4152(8) 0.7801(7) 0.7231(7) 0.066(3) Uani 0.275(7) 1 d . . P A 2
H7A H 0.458286 0.790184 0.741363 0.079 Uiso 0.275(7) 1 calc R U P A 2
C8A C 0.3718(14) 0.8372(13) 0.7395(12) 0.067(4) Uani 0.275(7) 1 d . . P A 2
H8A H 0.387056 0.881468 0.770769 0.080 Uiso 0.275(7) 1 calc R U P A 2
C9A C 0.3139(11) 0.8232(12) 0.7094(9) 0.094(5) Uani 0.275(7) 1 d . . P A 2
H9A H 0.286436 0.861925 0.714872 0.113 Uiso 0.275(7) 1 calc R U P A 2
C10A C 0.2892(9) 0.7580(11) 0.6706(9) 0.087(4) Uani 0.275(7) 1 d . . P A 2
H10A H 0.246357 0.746722 0.654244 0.104 Uiso 0.275(7) 1 calc R U P A 2
C11A C 0.3321(9) 0.7056(10) 0.6552(8) 0.060(3) Uani 0.275(7) 1 d . . P A 2
C8 C 0.6751(2) 0.7867(2) 0.5429(2) 0.0635(10) Uani 0.898(3) 1 d . . P A 1
H8B H 0.686005 0.747621 0.582350 0.095 Uiso 0.898(3) 1 calc R U P A 1
H8C H 0.712758 0.811005 0.541726 0.095 Uiso 0.898(3) 1 calc R U P A 1
H8D H 0.652742 0.760171 0.496543 0.095 Uiso 0.898(3) 1 calc R U P A 1
O2A O 0.5225(9) 0.6803(10) 0.6979(12) 0.039(3) Uani 0.102(3) 1 d . . P A 2
O3A O 0.4182(11) 0.8506(14) 0.4608(13) 0.051(4) Uani 0.102(3) 1 d . . P A 2
C2A C 0.5409(12) 0.7279(13) 0.6597(17) 0.035(4) Uani 0.102(3) 1 d . . P A 2
C1A C 0.498(2) 0.7356(14) 0.586(2) 0.028(4) Uani 0.102(3) 1 d . . P A 2
C5A C 0.563(3) 0.823(3) 0.552(4) 0.046(6) Uani 0.102(3) 1 d . . P A 2
C6A C 0.5064(17) 0.7903(18) 0.5313(18) 0.048(5) Uani 0.102(3) 1 d . . P A 2
C3A C 0.5948(13) 0.7648(15) 0.6783(16) 0.044(4) Uani 0.102(3) 1 d . . P A 2
C4A C 0.6061(15) 0.8117(16) 0.6251(19) 0.051(5) Uani 0.102(3) 1 d . . P A 2
H4A H 0.645031 0.837275 0.638728 0.062 Uiso 0.102(3) 1 calc R U P A 2
C25A C 0.4571(16) 0.7945(17) 0.463(2) 0.054(5) Uani 0.102(3) 1 d . . P A 2
H25C H 0.473914 0.804332 0.424759 0.065 Uiso 0.102(3) 1 calc R U P A 2
H25D H 0.435188 0.742932 0.452369 0.065 Uiso 0.102(3) 1 calc R U P A 2
C31A C 0.640(2) 0.753(2) 0.759(3) 0.048(5) Uani 0.102(3) 1 d . . P A 2
C33A C 0.6649(15) 0.6713(17) 0.776(2) 0.058(6) Uani 0.102(3) 1 d . . P A 2
H33D H 0.633486 0.636967 0.782097 0.088 Uiso 0.102(3) 1 calc R U P A 2
H33E H 0.701748 0.671858 0.820659 0.088 Uiso 0.102(3) 1 calc R U P A 2
H33F H 0.675790 0.651046 0.735889 0.088 Uiso 0.102(3) 1 calc R U P A 2
C27A C 0.594(2) 0.8752(18) 0.513(2) 0.064(6) Uani 0.102(3) 1 d . . P A 2
C30A C 0.650(2) 0.917(2) 0.547(3) 0.074(7) Uani 0.102(3) 1 d . . P A 2
H30D H 0.643531 0.961976 0.573987 0.111 Uiso 0.102(3) 1 calc R U P A 2
H30E H 0.664871 0.935882 0.509571 0.111 Uiso 0.102(3) 1 calc R U P A 2
H30F H 0.681027 0.881007 0.580069 0.111 Uiso 0.102(3) 1 calc R U P A 2
C29A C 0.591(2) 0.826(2) 0.443(2) 0.077(8) Uani 0.102(3) 1 d . . P A 2
H29D H 0.620145 0.781053 0.458362 0.116 Uiso 0.102(3) 1 calc R U P A 2
H29E H 0.603172 0.860611 0.410835 0.116 Uiso 0.102(3) 1 calc R U P A 2
H29F H 0.549460 0.806101 0.417459 0.116 Uiso 0.102(3) 1 calc R U P A 2
C26A C 0.376(2) 0.869(4) 0.392(3) 0.0787(13) Uani 0.102(3) 1 d . . P A 2
H26D H 0.390826 0.914173 0.372610 0.118 Uiso 0.102(3) 1 calc R U P A 2
H26E H 0.336108 0.882003 0.395123 0.118 Uiso 0.102(3) 1 calc R U P A 2
H26F H 0.370802 0.822755 0.360115 0.118 Uiso 0.102(3) 1 calc R U P A 2
C34A C 0.6986(16) 0.8161(18) 0.772(3) 0.071(7) Uani 0.102(3) 1 d . . P A 2
H34D H 0.720780 0.801023 0.740409 0.107 Uiso 0.102(3) 1 calc R U P A 2
H34E H 0.726843 0.814103 0.822571 0.107 Uiso 0.102(3) 1 calc R U P A 2
H34F H 0.682320 0.870077 0.759529 0.107 Uiso 0.102(3) 1 calc R U P A 2
C32A C 0.6085(13) 0.7812(16) 0.8114(15) 0.047(5) Uani 0.102(3) 1 d . . P A 2
H32D H 0.591967 0.834904 0.797891 0.071 Uiso 0.102(3) 1 calc R U P A 2
H32E H 0.638839 0.781483 0.861332 0.071 Uiso 0.102(3) 1 calc R U P A 2
H32F H 0.574777 0.744766 0.807764 0.071 Uiso 0.102(3) 1 calc R U P A 2
C35 C 0.546(2) 0.9487(18) 0.481(2) 0.069(7) Uani 0.102(3) 1 d . . P A 2
H35A H 0.508780 0.929389 0.442008 0.103 Uiso 0.102(3) 1 calc R U P A 2
H35B H 0.565396 0.990245 0.462994 0.103 Uiso 0.102(3) 1 calc R U P A 2
H35C H 0.534334 0.970469 0.520366 0.103 Uiso 0.102(3) 1 calc R U P A 2
O1A O 0.4432(13) 0.7004(19) 0.5633(15) 0.038(4) Uani 0.102(3) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.892(3) . ?
Fe1 O2 1.854(2) . ?
Fe1 N4 1.998(2) . ?
Fe1 N2 2.033(3) . ?
Fe1 N1 1.988(2) . ?
Fe1 N3 1.897(4) . ?
Fe1 N3A 2.284(15) . ?
Fe1 O2A 1.89(2) . ?
Fe1 O1A 2.03(3) . ?
O1 C1 1.333(5) . ?
O2 C2 1.332(4) . ?
N4 C20 1.345(4) . ?
N4 C24 1.340(4) . ?
O3 C25 1.424(5) . ?
O3 C26 1.399(5) . ?
N2 C13 1.502(4) . ?
N2 C19 1.478(4) . ?
N2 C12 1.522(6) . ?
N2 C12A 1.471(17) . ?
N1 C14 1.350(4) . ?
N1 C18 1.344(5) . ?
C1 C2 1.421(5) . ?
C1 C6 1.404(5) . ?
C2 C3 1.403(5) . ?
C20 C19 1.502(5) . ?
C20 C21 1.372(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.382(4) . ?
C14 C13 1.483(5) . ?
C14 C15 1.395(5) . ?
N3 C7 1.357(6) . ?
N3 C11 1.329(8) . ?
C7 H7 0.9500 . ?
C7 C28 1.376(7) . ?
C28 H28 0.9500 . ?
C28 C9 1.320(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(7) . ?
C11 C12 1.507(9) . ?
C4 C3 1.405(6) . ?
C4 C5 1.427(7) . ?
C4 C27 1.533(7) . ?
C3 C25 1.500(5) . ?
C6 C5 1.386(6) . ?
C6 C31 1.551(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C22 1.361(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.380(5) . ?
C5 H4 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.386(6) . ?
C31 C33 1.519(5) . ?
C31 C34 1.543(7) . ?
C31 C32 1.535(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.389(6) . ?
C22 H22 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C27 C30 1.542(6) . ?
C27 C29 1.549(6) . ?
C27 C8 1.534(6) . ?
C16 H16 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O4 Cl1 1.345(6) . ?
Cl1 O7 1.393(3) . ?
Cl1 O5 1.424(6) . ?
Cl1 O6 1.448(5) . ?
Cl1 O6A 1.410(10) . ?
Cl1 O4A 1.505(9) . ?
Cl1 O5A 1.350(8) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C11A 1.50(2) . ?
N3A C7A 1.306(19) . ?
N3A C11A 1.33(2) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.52(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.28(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.34(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.45(2) . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8D 0.9800 . ?
O2A C2A 1.28(3) . ?
O3A C25A 1.30(4) . ?
O3A C26A 1.38(5) . ?
C2A C1A 1.43(5) . ?
C2A C3A 1.33(4) . ?
C1A C6A 1.50(4) . ?
C1A O1A 1.34(4) . ?
C5A C6A 1.34(7) . ?
C5A C4A 1.44(8) . ?
C5A C27A 1.53(6) . ?
C6A C25A 1.42(5) . ?
C3A C4A 1.42(4) . ?
C3A C31A 1.56(5) . ?
C4A H4A 0.9500 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C31A C33A 1.48(4) . ?
C31A C34A 1.67(5) . ?
C31A C32A 1.57(6) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C27A C30A 1.41(6) . ?
C27A C29A 1.60(5) . ?
C27A C35 1.63(5) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 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 N4 93.67(11) . . ?
O1 Fe1 N2 94.68(12) . . ?
O1 Fe1 N1 178.51(12) . . ?
O1 Fe1 N3 89.33(16) . . ?
O2 Fe1 O1 86.34(11) . . ?
O2 Fe1 N4 96.72(11) . . ?
O2 Fe1 N2 178.39(11) . . ?
O2 Fe1 N1 94.01(10) . . ?
O2 Fe1 N3 95.31(18) . . ?
N4 Fe1 N2 81.99(10) . . ?
N4 Fe1 N3A 151.7(5) . . ?
N4 Fe1 O1A 94.4(8) . . ?
N2 Fe1 N3A 70.3(5) . . ?
N1 Fe1 N4 84.85(10) . . ?
N1 Fe1 N2 84.94(11) . . ?
N1 Fe1 N3A 97.8(4) . . ?
N1 Fe1 O1A 165.1(8) . . ?
N3 Fe1 N4 167.76(16) . . ?
N3 Fe1 N2 85.95(17) . . ?
N3 Fe1 N1 92.08(15) . . ?
O2A Fe1 N4 116.9(5) . . ?
O2A Fe1 N2 156.0(6) . . ?
O2A Fe1 N1 82.4(6) . . ?
O2A Fe1 N3A 91.3(7) . . ?
O2A Fe1 O1A 84.7(11) . . ?
O1A Fe1 N2 109.7(9) . . ?
O1A Fe1 N3A 89.9(8) . . ?
C1 O1 Fe1 110.5(2) . . ?
C2 O2 Fe1 111.9(2) . . ?
C20 N4 Fe1 114.32(19) . . ?
C24 N4 Fe1 125.5(2) . . ?
C24 N4 C20 120.0(3) . . ?
C26 O3 C25 112.1(3) . . ?
C13 N2 Fe1 108.9(2) . . ?
C13 N2 C12 109.8(3) . . ?
C19 N2 Fe1 106.12(18) . . ?
C19 N2 C13 112.2(3) . . ?
C19 N2 C12 117.4(4) . . ?
C12 N2 Fe1 101.5(3) . . ?
C12A N2 Fe1 117.4(9) . . ?
C12A N2 C13 115.5(9) . . ?
C12A N2 C19 95.6(7) . . ?
C14 N1 Fe1 113.8(2) . . ?
C18 N1 Fe1 125.4(2) . . ?
C18 N1 C14 120.0(3) . . ?
O1 C1 C2 115.5(3) . . ?
O1 C1 C6 125.5(4) . . ?
C6 C1 C2 119.0(4) . . ?
O2 C2 C1 115.3(3) . . ?
O2 C2 C3 122.0(4) . . ?
C3 C2 C1 122.7(4) . . ?
N4 C20 C19 114.2(3) . . ?
N4 C20 C21 121.2(3) . . ?
C21 C20 C19 124.6(3) . . ?
N4 C24 H24 119.6 . . ?
N4 C24 C23 120.9(3) . . ?
C23 C24 H24 119.6 . . ?
N1 C14 C13 117.1(3) . . ?
N1 C14 C15 120.7(4) . . ?
C15 C14 C13 122.2(3) . . ?
C7 N3 Fe1 125.8(4) . . ?
C11 N3 Fe1 114.2(4) . . ?
C11 N3 C7 119.8(5) . . ?
N3 C7 H7 120.0 . . ?
N3 C7 C28 120.1(6) . . ?
C28 C7 H7 120.0 . . ?
C7 C28 H28 120.1 . . ?
C9 C28 C7 119.9(7) . . ?
C9 C28 H28 120.1 . . ?
C28 C9 H9 119.2 . . ?
C28 C9 C10 121.5(9) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 121.5 . . ?
C11 C10 C9 117.0(8) . . ?
C11 C10 H10 121.5 . . ?
N3 C11 C10 121.8(7) . . ?
N3 C11 C12 115.1(5) . . ?
C10 C11 C12 123.0(7) . . ?
C3 C4 C5 116.5(5) . . ?
C3 C4 C27 123.3(4) . . ?
C5 C4 C27 119.9(4) . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 C25 113.8(3) . . ?
C4 C3 C25 127.1(4) . . ?
C1 C6 C31 120.2(4) . . ?
C5 C6 C1 117.1(4) . . ?
C5 C6 C31 122.7(3) . . ?
N2 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
C14 C13 N2 112.8(3) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 H23 120.4 . . ?
N2 C19 C20 109.1(3) . . ?
N2 C19 H19A 109.9 . . ?
N2 C19 H19B 109.9 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
N1 C18 H18 119.2 . . ?
N1 C18 C17 121.5(4) . . ?
C17 C18 H18 119.2 . . ?
C4 C5 H4 117.3 . . ?
C6 C5 C4 125.4(4) . . ?
C6 C5 H4 117.3 . . ?
O3 C25 C3 107.5(3) . . ?
O3 C25 H25A 110.2 . . ?
O3 C25 H25B 110.2 . . ?
C3 C25 H25A 110.2 . . ?
C3 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.7(4) . . ?
C22 C21 H21 120.7 . . ?
C6 C31 C34 111.6(4) . . ?
C33 C31 C6 108.7(3) . . ?
C33 C31 C34 107.7(3) . . ?
C33 C31 C32 109.7(4) . . ?
C32 C31 C6 110.4(3) . . ?
C32 C31 C34 108.6(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C18 C17 H17 120.7 . . ?
C18 C17 C16 118.7(4) . . ?
C16 C17 H17 120.7 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
C11 C12 N2 110.9(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C4 C27 C30 112.2(4) . . ?
C4 C27 C29 111.1(4) . . ?
C30 C27 C29 105.8(3) . . ?
C8 C27 C4 110.0(4) . . ?
C8 C27 C30 106.3(3) . . ?
C8 C27 C29 111.3(4) . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 . . ?
O4 Cl1 O7 115.8(3) . . ?
O4 Cl1 O5 115.9(5) . . ?
O4 Cl1 O6 113.4(5) . . ?
O7 Cl1 O5 99.1(5) . . ?
O7 Cl1 O6 106.7(3) . . ?
O7 Cl1 O6A 101.6(5) . . ?
O7 Cl1 O4A 105.4(5) . . ?
O5 Cl1 O6 104.2(5) . . ?
O6A Cl1 O4A 97.2(6) . . ?
O5A Cl1 O7 128.0(4) . . ?
O5A Cl1 O6A 106.7(7) . . ?
O5A Cl1 O4A 113.1(7) . . ?
N2 C12A H12C 111.4 . . ?
N2 C12A H12D 111.4 . . ?
N2 C12A C11A 102.0(12) . . ?
H12C C12A H12D 109.2 . . ?
C11A C12A H12C 111.4 . . ?
C11A C12A H12D 111.4 . . ?
C7A N3A Fe1 126.2(14) . . ?
C7A N3A C11A 119.6(16) . . ?
C11A N3A Fe1 113.8(10) . . ?
N3A C7A H7A 120.2 . . ?
N3A C7A C8A 119.7(19) . . ?
C8A C7A H7A 120.2 . . ?
C7A C8A H8A 121.4 . . ?
C9A C8A C7A 117(2) . . ?
C9A C8A H8A 121.4 . . ?
C8A C9A H9A 117.6 . . ?
C8A C9A C10A 125(2) . . ?
C10A C9A H9A 117.6 . . ?
C9A C10A H10A 122.1 . . ?
C9A C10A C11A 116(2) . . ?
C11A C10A H10A 122.1 . . ?
N3A C11A C12A 116.2(13) . . ?
N3A C11A C10A 122.3(17) . . ?
C10A C11A C12A 121.4(17) . . ?
C27 C8 H8B 109.5 . . ?
C27 C8 H8C 109.5 . . ?
C27 C8 H8D 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H8B C8 H8D 109.5 . . ?
H8C C8 H8D 109.5 . . ?
C2A O2A Fe1 114.8(19) . . ?
C25A O3A C26A 115(4) . . ?
O2A C2A C1A 114(2) . . ?
O2A C2A C3A 129(3) . . ?
C3A C2A C1A 118(3) . . ?
C2A C1A C6A 125(3) . . ?
O1A C1A C2A 122(3) . . ?
O1A C1A C6A 113(4) . . ?
C6A C5A C4A 120(5) . . ?
C6A C5A C27A 133(6) . . ?
C4A C5A C27A 107(5) . . ?
C5A C6A C1A 114(4) . . ?
C5A C6A C25A 129(4) . . ?
C25A C6A C1A 117(3) . . ?
C2A C3A C4A 118(3) . . ?
C2A C3A C31A 116(3) . . ?
C4A C3A C31A 126(3) . . ?
C5A C4A H4A 117.7 . . ?
C3A C4A C5A 125(4) . . ?
C3A C4A H4A 117.7 . . ?
O3A C25A C6A 112(3) . . ?
O3A C25A H25C 109.2 . . ?
O3A C25A H25D 109.2 . . ?
C6A C25A H25C 109.2 . . ?
C6A C25A H25D 109.2 . . ?
H25C C25A H25D 107.9 . . ?
C3A C31A C34A 106(3) . . ?
C33A C31A C3A 114(3) . . ?
C33A C31A C34A 109(3) . . ?
C33A C31A C32A 112(3) . . ?
C32A C31A C3A 109(3) . . ?
C32A C31A C34A 106(3) . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C5A C27A C29A 106(4) . . ?
C5A C27A C35 104(3) . . ?
C30A C27A C5A 126(5) . . ?
C30A C27A C29A 113(3) . . ?
C30A C27A C35 101(3) . . ?
C29A C27A C35 105(3) . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
O3A C26A H26D 109.5 . . ?
O3A C26A H26E 109.5 . . ?
O3A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C27A C35 H35A 109.5 . . ?
C27A C35 H35B 109.5 . . ?
C27A C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1A O1A Fe1 104(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C2 4.7(3) . . . . ?
Fe1 O1 C1 C6 -175.2(2) . . . . ?
Fe1 O2 C2 C1 -5.0(4) . . . . ?
Fe1 O2 C2 C3 177.4(3) . . . . ?
Fe1 N4 C20 C19 7.0(3) . . . . ?
Fe1 N4 C20 C21 -174.2(3) . . . . ?
Fe1 N4 C24 C23 174.2(2) . . . . ?
Fe1 N2 C13 C14 -14.1(3) . . . . ?
Fe1 N2 C19 C20 40.1(3) . . . . ?
Fe1 N2 C12 C11 -35.1(5) . . . . ?
Fe1 N2 C12A C11A -50.7(15) . . . . ?
Fe1 N1 C14 C13 -12.9(3) . . . . ?
Fe1 N1 C14 C15 169.7(3) . . . . ?
Fe1 N1 C18 C17 -170.6(3) . . . . ?
Fe1 N3 C7 C28 173.3(4) . . . . ?
Fe1 N3 C11 C10 -174.7(5) . . . . ?
Fe1 N3 C11 C12 2.2(7) . . . . ?
Fe1 N3A C7A C8A 175.9(10) . . . . ?
Fe1 N3A C11A C12A -1.8(19) . . . . ?
Fe1 N3A C11A C10A -178.0(12) . . . . ?
Fe1 O2A C2A C1A 5(2) . . . . ?
Fe1 O2A C2A C3A -170(2) . . . . ?
O1 Fe1 O2 C2 6.1(2) . . . . ?
O1 Fe1 N3 C7 -99.4(4) . . . . ?
O1 Fe1 N3 C11 75.3(4) . . . . ?
O1 C1 C2 O2 0.1(4) . . . . ?
O1 C1 C2 C3 177.7(3) . . . . ?
O1 C1 C6 C5 -175.6(3) . . . . ?
O1 C1 C6 C31 5.0(5) . . . . ?
O2 Fe1 O1 C1 -6.0(2) . . . . ?
O2 Fe1 N3 C7 -13.1(4) . . . . ?
O2 Fe1 N3 C11 161.6(4) . . . . ?
O2 C2 C3 C4 176.0(4) . . . . ?
O2 C2 C3 C25 -5.7(5) . . . . ?
N4 Fe1 O1 C1 -102.5(2) . . . . ?
N4 Fe1 O2 C2 99.3(2) . . . . ?
N4 Fe1 N3 C7 156.3(6) . . . . ?
N4 Fe1 N3 C11 -29.0(10) . . . . ?
N4 Fe1 O2A C2A 84.1(15) . . . . ?
N4 C20 C19 N2 -32.1(4) . . . . ?
N4 C20 C21 C22 -0.9(5) . . . . ?
N4 C24 C23 C22 0.0(5) . . . . ?
N2 Fe1 O1 C1 175.3(2) . . . . ?
N2 Fe1 N3 C7 165.9(4) . . . . ?
N2 Fe1 N3 C11 -19.4(4) . . . . ?
N2 Fe1 O2A C2A -136.9(14) . . . . ?
N2 C12A C11A N3A 30(2) . . . . ?
N2 C12A C11A C10A -154.2(14) . . . . ?
N1 Fe1 O2 C2 -175.4(2) . . . . ?
N1 Fe1 N3 C7 81.1(4) . . . . ?
N1 Fe1 N3 C11 -104.2(4) . . . . ?
N1 Fe1 O2A C2A 164.4(15) . . . . ?
N1 C14 C13 N2 18.2(4) . . . . ?
N1 C14 C15 C16 2.1(5) . . . . ?
N1 C18 C17 C16 2.0(6) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C1 C2 C3 C25 176.8(3) . . . . ?
C1 C6 C5 C4 -3.2(6) . . . . ?
C1 C6 C31 C33 63.3(5) . . . . ?
C1 C6 C31 C34 -178.0(3) . . . . ?
C1 C6 C31 C32 -57.0(5) . . . . ?
C2 C1 C6 C5 4.5(4) . . . . ?
C2 C1 C6 C31 -174.8(3) . . . . ?
C2 C3 C25 O3 -76.1(4) . . . . ?
C20 N4 C24 C23 -0.9(4) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C24 N4 C20 C19 -177.5(3) . . . . ?
C24 N4 C20 C21 1.4(4) . . . . ?
C24 C23 C22 C21 0.5(5) . . . . ?
C14 N1 C18 C17 -1.7(5) . . . . ?
C14 C15 C16 C17 -1.8(6) . . . . ?
N3 Fe1 O1 C1 89.4(3) . . . . ?
N3 Fe1 O2 C2 -82.9(3) . . . . ?
N3 C7 C28 C9 0.9(10) . . . . ?
N3 C11 C12 N2 24.3(7) . . . . ?
C7 N3 C11 C10 0.4(9) . . . . ?
C7 N3 C11 C12 177.2(5) . . . . ?
C7 C28 C9 C10 0.0(14) . . . . ?
C28 C9 C10 C11 -0.7(14) . . . . ?
C9 C10 C11 N3 0.5(11) . . . . ?
C9 C10 C11 C12 -176.1(8) . . . . ?
C10 C11 C12 N2 -158.9(5) . . . . ?
C11 N3 C7 C28 -1.1(7) . . . . ?
C4 C3 C25 O3 102.0(5) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C3 C4 C27 C30 179.9(5) . . . . ?
C3 C4 C27 C29 -61.9(7) . . . . ?
C3 C4 C27 C8 61.8(7) . . . . ?
C6 C1 C2 O2 180.0(3) . . . . ?
C6 C1 C2 C3 -2.4(5) . . . . ?
C13 N2 C19 C20 -78.7(3) . . . . ?
C13 N2 C12 C11 80.0(5) . . . . ?
C13 N2 C12A C11A 80.0(14) . . . . ?
C13 C14 C15 C16 -175.2(3) . . . . ?
C19 N2 C13 C14 103.1(3) . . . . ?
C19 N2 C12 C11 -150.2(4) . . . . ?
C19 N2 C12A C11A -162.1(12) . . . . ?
C19 C20 C21 C22 177.8(3) . . . . ?
C18 N1 C14 C13 177.0(3) . . . . ?
C18 N1 C14 C15 -0.4(5) . . . . ?
C18 C17 C16 C15 -0.2(6) . . . . ?
C5 C4 C3 C2 2.8(8) . . . . ?
C5 C4 C3 C25 -175.2(4) . . . . ?
C5 C4 C27 C30 5.3(8) . . . . ?
C5 C4 C27 C29 123.4(6) . . . . ?
C5 C4 C27 C8 -112.8(6) . . . . ?
C5 C6 C31 C33 -116.0(4) . . . . ?
C5 C6 C31 C34 2.7(5) . . . . ?
C5 C6 C31 C32 123.6(4) . . . . ?
C21 C20 C19 N2 149.1(3) . . . . ?
C31 C6 C5 C4 176.1(5) . . . . ?
C15 C14 C13 N2 -164.4(3) . . . . ?
C12 N2 C13 C14 -124.3(4) . . . . ?
C12 N2 C19 C20 152.6(3) . . . . ?
C27 C4 C3 C2 -172.0(5) . . . . ?
C27 C4 C3 C25 10.1(9) . . . . ?
C27 C4 C5 C6 174.5(4) . . . . ?
C26 O3 C25 C3 176.0(3) . . . . ?
C12A N2 C13 C14 -148.7(9) . . . . ?
C12A N2 C19 C20 160.8(9) . . . . ?
N3A Fe1 O2A C2A -97.9(15) . . . . ?
N3A C7A C8A C9A -5(2) . . . . ?
C7A N3A C11A C12A 171.4(15) . . . . ?
C7A N3A C11A C10A -5(2) . . . . ?
C7A C8A C9A C10A 7(3) . . . . ?
C8A C9A C10A C11A -8(3) . . . . ?
C9A C10A C11A C12A -169.4(16) . . . . ?
C9A C10A C11A N3A 7(2) . . . . ?
C11A N3A C7A C8A 3(2) . . . . ?
O2A C2A C1A C6A 176(2) . . . . ?
O2A C2A C1A O1A 5(3) . . . . ?
O2A C2A C3A C4A 177(2) . . . . ?
O2A C2A C3A C31A -4(4) . . . . ?
C2A C1A C6A C5A 11(5) . . . . ?
C2A C1A C6A C25A -175(3) . . . . ?
C2A C1A O1A Fe1 -10(3) . . . . ?
C2A C3A C4A C5A 1(5) . . . . ?
C2A C3A C31A C33A 68(4) . . . . ?
C2A C3A C31A C34A -171(3) . . . . ?
C2A C3A C31A C32A -57(3) . . . . ?
C1A C2A C3A C4A 2(3) . . . . ?
C1A C2A C3A C31A -179(2) . . . . ?
C1A C6A C25A O3A 92(3) . . . . ?
C5A C6A C25A O3A -96(5) . . . . ?
C6A C1A O1A Fe1 177.2(17) . . . . ?
C6A C5A C4A C3A 2(7) . . . . ?
C6A C5A C27A C30A 168(5) . . . . ?
C6A C5A C27A C29A -57(7) . . . . ?
C6A C5A C27A C35 53(7) . . . . ?
C3A C2A C1A C6A -8(4) . . . . ?
C3A C2A C1A O1A -180(3) . . . . ?
C4A C5A C6A C1A -8(6) . . . . ?
C4A C5A C6A C25A 180(4) . . . . ?
C4A C5A C27A C30A -11(6) . . . . ?
C4A C5A C27A C29A 124(4) . . . . ?
C4A C5A C27A C35 -126(4) . . . . ?
C4A C3A C31A C33A -112(3) . . . . ?
C4A C3A C31A C34A 8(4) . . . . ?
C4A C3A C31A C32A 122(3) . . . . ?
C31A C3A C4A C5A -178(4) . . . . ?
C27A C5A C6A C1A 174(5) . . . . ?
C27A C5A C6A C25A 1(9) . . . . ?
C27A C5A C4A C3A -179(3) . . . . ?
C26A O3A C25A C6A 168(3) . . . . ?
O1A Fe1 O2A C2A -8.1(16) . . . . ?
O1A C1A C6A C5A -177(4) . . . . ?
O1A C1A C6A C25A -3(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.038 0.500 85.7 6.2 ?
2 0.250 0.538 0.000 85.7 6.2 ?
3 0.250 0.147 0.000 24.7 1.1 ?
4 0.250 0.353 0.500 24.7 1.1 ?
5 0.750 0.038 0.500 85.7 6.2 ?
6 0.750 0.462 1.000 85.7 6.2 ?
7 0.750 0.647 0.500 24.7 1.1 ?
8 0.750 0.853 0.000 24.7 1.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.730
_oxdiff_exptl_absorpt_empirical_full_min 0.770
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'I 2/a'
_symmetry_int_tables_number      15
_chemical_absolute_configuration .

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

data_mc_3_100_autored
_database_code_depnum_ccdc_archive 'CCDC 2418490'
loop_
_audit_author_name
_audit_author_address
'Oleg Demidov'
;North Caucasus Federal University, Department of Chemistry
Russia
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2023-01-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        
'(3-nitro-4,6-di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) perchlorate'
_chemical_name_common            
'(3-nitro-4,6-di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) perchlorate'
_chemical_formula_moiety         'C32 H37 Fe N5 O4, Cl O4'
_chemical_formula_sum            'C32 H37 Cl Fe N5 O8'
_chemical_compound_source        'Rostov-on-Don, Russia'
_chemical_formula_weight         710.96
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            violet
_diffrn_ambient_temperature      100.00(10)
_chemical_oxdiff_formula         'C32 H37 Cl Fe N5 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.3716(2)
_cell_length_b                   14.50660(10)
_cell_length_c                   25.5452(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6437.46(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17195
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0240
_cell_measurement_theta_min      4.2560
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.231
_exptl_absorpt_coefficient_mu    5.025
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 0 -1 0.0995
0 -5 -13 0.1122
5 1 15 0.0565
2 0 16 0.0336
1 -1 -16 0.0380
5 0 -15 0.0564
-11 0 2 0.0969
11 0 5 0.0936
5 0 15 0.0506
-2 0 -16 0.0202
0 0 -17 0.0269
0 1 -16 0.0270
0 0 17 0.0269
0 -1 16 0.0338
-1 7 12 0.1292
8 0 -12 0.0738
-8 0 12 0.0738

_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.054
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11.2457 0.3622 -0.9464 -0.9920 0.0253 0.1237
-0.1733 -5.4942 -13.4679 0.1172 0.1562 0.9807
4.5269 0.8469 15.1171 -0.4526 -0.5931 -0.6659
2.2521 -0.0351 16.2499 -0.2454 -0.6991 -0.6716
0.5377 -1.1519 -16.4388 0.0138 0.6071 0.7945
5.1281 -0.2490 -14.7567 -0.4058 0.5868 0.7007
-11.2129 0.0699 1.6928 0.9820 -0.0245 -0.1872
10.6645 -0.2076 5.3695 -0.9528 -0.2829 -0.1105
5.2056 -0.1162 14.7113 -0.5002 -0.6511 -0.5708
-2.3116 0.1010 -16.2310 0.2499 0.7035 0.6653
0.3319 -0.0024 -16.5751 0.0192 0.7004 0.7135
0.1915 0.9276 -16.4991 0.0207 0.7679 0.6402
-0.3319 0.0024 16.5751 -0.0192 -0.7004 -0.7135
-0.1633 -1.1112 16.4646 -0.0210 -0.7804 -0.6249
-1.1897 6.6065 11.6893 -0.0046 0.0081 -1.0000
7.7400 0.2372 -12.0423 -0.6494 0.4988 0.5740
-7.7400 -0.2372 12.0423 0.6494 -0.4988 -0.5740

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.161
_diffrn_reflns_theta_min         4.296
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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 -54.00   1.00    6.00    --  -42.10-153.00 162.00   62
  2  ω   -106.00 -14.00   1.00    6.00    --  -42.10 -61.00  29.00   92
  3  ω     79.00 105.00   1.00   24.00    --  112.00 -59.00-163.00   26
  4  ω     83.00 114.00   1.00   24.00    --  112.00  61.00 167.00   31
  5  ω    128.00 154.00   1.00   24.00    --  112.00 121.00  43.00   26
  6  ω     63.00  88.00   1.00   24.00    --  112.00-153.00 162.00   25
  7  ω    -31.00  -6.00   1.00    6.00    --   42.10 -38.00 120.00   25
  8  ω      1.00  65.00   1.00    6.00    --   42.10 -38.00 120.00   64
  9  ω      1.00  81.00   1.00    6.00    --   42.10 -99.00-180.00   80
 10  ω     79.00 176.00   1.00   24.00    --  112.00  77.00 120.00   97
 11  ω    101.00 133.00   1.00   24.00    --  112.00 111.00 120.00   32
 12  ω    141.00 167.00   1.00   24.00    --  112.00 111.00-150.00   26
 13  ω     59.00 110.00   1.00   24.00    --  112.00 -95.00-120.00   51
 14  ω     57.00  83.00   1.00   24.00    --  112.00 178.00  90.00   26
 15  ω     32.00  86.00   1.00   24.00    --  112.00 -95.00 -90.00   54
 16  ω     74.00 106.00   1.00   24.00    --  112.00-111.00-120.00   32
 17  ω     40.00  66.00   1.00   24.00    --  112.00-111.00-150.00   26
 18  ω    141.00 177.00   1.00   24.00    --  112.00 111.00 120.00   36
 19  ω     45.00  70.00   1.00   24.00    --  112.00-111.00  60.00   25
 20  ω    139.00 168.00   1.00   24.00    --  112.00  45.00-120.00   29
 21  ω    109.00 171.00   1.00   24.00    --  112.00 111.00-120.00   62
 22  ω    117.00 149.00   1.00   24.00    --  112.00 178.00  90.00   32
 23  ω    124.00 164.00   1.00   24.00    --  112.00 111.00 -90.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0880905000
_diffrn_orient_matrix_UB_12      -0.0113883000
_diffrn_orient_matrix_UB_13      -0.0029200000
_diffrn_orient_matrix_UB_21      -0.0037400000
_diffrn_orient_matrix_UB_22      0.0754736000
_diffrn_orient_matrix_UB_23      -0.0423413000
_diffrn_orient_matrix_UB_31      0.0097690000
_diffrn_orient_matrix_UB_32      -0.0737994000
_diffrn_orient_matrix_UB_33      -0.0428406000
_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                6245
_reflns_number_total             6693
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.053
_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     458
_refine_ls_number_reflns         6693
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.069
_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)+(0.0497P)²+3.5941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-O8 \\sim Cl1-O8A
 with sigma of 0.02
 Cl1-O7 \\sim Cl1-O7A
 with sigma of 0.02
 Cl1-O6 \\sim Cl1-O6A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 Cl1, O8, O7, O6, O6A, O7A, O8A, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O6A)=Sof(O7A)=Sof(O8A)=1-FVAR(1)
 Sof(O8)=Sof(O7)=Sof(O6)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C19(H19A,H19B), C13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C21(H21), C4(H4), C24(H24), C18(H18), C15(H15), C22(H22), C7(H7),
 C17(H17), C10(H10), C9(H9), C8(H8), C16(H16)
5.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C27(H27A,H27B,
 H27C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.46627(2) 0.29435(2) 0.67714(2) 0.01531(8) Uani 1 1 d . . . . .
Cl1 Cl 0.67644(2) 0.51145(3) 0.51355(2) 0.02523(10) Uani 1 1 d D . . . .
O2 O 0.54484(6) 0.33030(8) 0.72585(4) 0.0192(2) Uani 1 1 d . . . . .
O1 O 0.41210(6) 0.25120(8) 0.73465(4) 0.0179(2) Uani 1 1 d . . . . .
O5 O 0.61345(8) 0.56759(9) 0.53223(5) 0.0275(3) Uani 1 1 d . . . A 1
O3 O 0.63723(8) 0.46438(9) 0.78819(5) 0.0316(3) Uani 1 1 d . . . . .
N3 N 0.42300(8) 0.42078(10) 0.67986(5) 0.0184(3) Uani 1 1 d . . . . .
N4 N 0.52657(8) 0.18368(10) 0.65993(5) 0.0191(3) Uani 1 1 d . . . . .
N1 N 0.38914(8) 0.25023(9) 0.62671(5) 0.0180(3) Uani 1 1 d . . . . .
O4 O 0.69088(7) 0.33815(10) 0.81526(5) 0.0300(3) Uani 1 1 d . . . . .
N2 N 0.51849(8) 0.34872(10) 0.61407(5) 0.0187(3) Uani 1 1 d . . . . .
N5 N 0.63436(8) 0.38685(10) 0.80700(5) 0.0209(3) Uani 1 1 d . . . . .
C3 C 0.55778(9) 0.34794(11) 0.81886(6) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.44361(9) 0.28038(10) 0.77971(6) 0.0162(3) Uani 1 1 d . . . . .
C14 C 0.46808(9) 0.48458(12) 0.65610(7) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.51751(9) 0.32155(11) 0.77390(6) 0.0167(3) Uani 1 1 d . . . . .
C6 C 0.40945(9) 0.27297(10) 0.82915(6) 0.0162(3) Uani 1 1 d . . . . .
C29 C 0.32797(9) 0.23344(11) 0.83585(6) 0.0182(3) Uani 1 1 d . . . . .
C4 C 0.52788(9) 0.33895(11) 0.86947(6) 0.0172(3) Uani 1 1 d . . . . .
C23 C 0.28752(10) 0.15229(11) 0.59789(7) 0.0219(3) Uani 1 1 d . . . . .
H23 H 0.248504 0.108661 0.605964 0.026 Uiso 1 1 calc R U . . .
C21 C 0.35673(10) 0.24427(11) 0.53609(6) 0.0220(3) Uani 1 1 d . . . . .
H21 H 0.365606 0.264733 0.501281 0.026 Uiso 1 1 calc R U . . .
C20 C 0.40089(9) 0.27761(11) 0.57697(6) 0.0190(3) Uani 1 1 d . . . . .
C5 C 0.45325(9) 0.30190(10) 0.87215(6) 0.0173(3) Uani 1 1 d . . . . .
H4 H 0.430672 0.295996 0.905856 0.021 Uiso 1 1 calc R U . . .
C24 C 0.33347(9) 0.18861(11) 0.63708(6) 0.0199(3) Uani 1 1 d . . . . .
H24 H 0.325409 0.169467 0.672217 0.024 Uiso 1 1 calc R U . . .
C25 C 0.57047(9) 0.36616(11) 0.92034(6) 0.0205(3) Uani 1 1 d . . . . .
C12 C 0.58769(10) 0.29222(11) 0.60200(7) 0.0228(3) Uani 1 1 d . . . . .
H12A H 0.633214 0.319214 0.619566 0.027 Uiso 1 1 calc R U . . .
H12B H 0.597173 0.292856 0.563790 0.027 Uiso 1 1 calc R U . . .
C19 C 0.46219(10) 0.34969(12) 0.56951(6) 0.0211(3) Uani 1 1 d . . . . .
H19A H 0.489833 0.337988 0.536278 0.025 Uiso 1 1 calc R U . . .
H19B H 0.437876 0.411272 0.567156 0.025 Uiso 1 1 calc R U . . .
C18 C 0.35744(10) 0.44739(12) 0.70323(6) 0.0218(3) Uani 1 1 d . . . . .
H18 H 0.325268 0.402048 0.718764 0.026 Uiso 1 1 calc R U . . .
C15 C 0.44904(11) 0.57713(12) 0.65657(7) 0.0263(4) Uani 1 1 d . . . . .
H15 H 0.481154 0.621103 0.639761 0.032 Uiso 1 1 calc R U . . .
C11 C 0.57678(10) 0.19449(11) 0.62015(6) 0.0208(3) Uani 1 1 d . . . . .
C13 C 0.53805(9) 0.44520(11) 0.62974(7) 0.0216(3) Uani 1 1 d . . . . .
H13A H 0.551646 0.482272 0.598543 0.026 Uiso 1 1 calc R U . . .
H13B H 0.582399 0.445370 0.654074 0.026 Uiso 1 1 calc R U . . .
C22 C 0.29936(10) 0.18058(12) 0.54667(7) 0.0231(3) Uani 1 1 d . . . . .
H22 H 0.268503 0.156575 0.519155 0.028 Uiso 1 1 calc R U . . .
C30 C 0.32849(11) 0.13061(12) 0.82161(7) 0.0261(4) Uani 1 1 d . . . . .
H30A H 0.348526 0.122856 0.786023 0.039 Uiso 1 1 calc R U . . .
H30B H 0.275937 0.106270 0.823429 0.039 Uiso 1 1 calc R U . . .
H30C H 0.361353 0.097067 0.846306 0.039 Uiso 1 1 calc R U . . .
C32 C 0.29999(10) 0.24329(13) 0.89257(7) 0.0242(3) Uani 1 1 d . . . . .
H32A H 0.332933 0.206539 0.915693 0.036 Uiso 1 1 calc R U . . .
H32B H 0.246764 0.221391 0.895203 0.036 Uiso 1 1 calc R U . . .
H32C H 0.302415 0.308215 0.903039 0.036 Uiso 1 1 calc R U . . .
C7 C 0.52086(11) 0.10131(12) 0.68387(7) 0.0237(3) Uani 1 1 d . . . . .
H7 H 0.485103 0.093870 0.711686 0.028 Uiso 1 1 calc R U . . .
C17 C 0.33543(10) 0.53888(13) 0.70533(7) 0.0264(4) Uani 1 1 d . . . . .
H17 H 0.289098 0.556295 0.722439 0.032 Uiso 1 1 calc R U . . .
C10 C 0.61999(10) 0.12142(13) 0.60114(7) 0.0259(4) Uani 1 1 d . . . . .
H10 H 0.652208 0.128903 0.571393 0.031 Uiso 1 1 calc R U . . .
C31 C 0.27021(10) 0.28395(13) 0.80058(7) 0.0257(4) Uani 1 1 d . . . . .
H31A H 0.271012 0.349975 0.808685 0.039 Uiso 1 1 calc R U . . .
H31B H 0.218413 0.259472 0.806724 0.039 Uiso 1 1 calc R U . . .
H31C H 0.284328 0.274655 0.763816 0.039 Uiso 1 1 calc R U . . .
C9 C 0.61503(11) 0.03677(13) 0.62667(8) 0.0296(4) Uani 1 1 d . . . . .
H9 H 0.645174 -0.013976 0.615165 0.036 Uiso 1 1 calc R U . . .
C8 C 0.56592(11) 0.02724(12) 0.66887(8) 0.0283(4) Uani 1 1 d . . . . .
H8 H 0.563125 -0.029483 0.687352 0.034 Uiso 1 1 calc R U . . .
C16 C 0.38204(11) 0.60492(13) 0.68206(8) 0.0290(4) Uani 1 1 d . . . . .
H16 H 0.368417 0.668292 0.683500 0.035 Uiso 1 1 calc R U . . .
C27 C 0.61003(12) 0.46054(13) 0.91558(8) 0.0319(4) Uani 1 1 d . . . . .
H27A H 0.653364 0.455949 0.891148 0.048 Uiso 1 1 calc R U . . .
H27B H 0.628963 0.479830 0.950016 0.048 Uiso 1 1 calc R U . . .
H27C H 0.573005 0.506033 0.902527 0.048 Uiso 1 1 calc R U . . .
O8 O 0.66646(17) 0.4886(3) 0.46005(10) 0.0675(10) Uani 0.816(5) 1 d D . P A 1
O7 O 0.74510(12) 0.56725(19) 0.51543(12) 0.0561(7) Uani 0.816(5) 1 d D . P A 1
O6 O 0.68885(17) 0.43580(18) 0.54682(12) 0.0805(13) Uani 0.816(5) 1 d D . P A 1
C26 C 0.62996(12) 0.29244(14) 0.93393(8) 0.0330(4) Uani 1 1 d . . . . .
H26A H 0.603815 0.233599 0.940195 0.050 Uiso 1 1 calc R U . . .
H26B H 0.658034 0.310828 0.965528 0.050 Uiso 1 1 calc R U . . .
H26C H 0.666215 0.285573 0.904799 0.050 Uiso 1 1 calc R U . . .
C28 C 0.51427(11) 0.37412(15) 0.96682(7) 0.0322(4) Uani 1 1 d . . . . .
H28A H 0.472469 0.416552 0.957699 0.048 Uiso 1 1 calc R U . . .
H28B H 0.541805 0.397622 0.997522 0.048 Uiso 1 1 calc R U . . .
H28C H 0.492792 0.313239 0.974773 0.048 Uiso 1 1 calc R U . . .
O6A O 0.6382(6) 0.4231(6) 0.5036(5) 0.060(4) Uani 0.184(5) 1 d D . P A 2
O7A O 0.7423(8) 0.5105(13) 0.5410(6) 0.086(5) Uani 0.184(5) 1 d D . P A 2
O8A O 0.7017(9) 0.5366(9) 0.4662(5) 0.069(4) Uani 0.184(5) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.9190(11) . ?
Fe1 O1 1.8535(11) . ?
Fe1 N3 1.9834(14) . ?
Fe1 N4 1.9667(15) . ?
Fe1 N1 1.9660(14) . ?
Fe1 N2 2.0102(13) . ?
Cl1 O5 1.4451(13) . ?
Cl1 O8 1.417(2) . ?
Cl1 O7 1.442(2) . ?
Cl1 O6 1.405(2) . ?
Cl1 O6A 1.465(8) . ?
Cl1 O7A 1.342(11) . ?
Cl1 O8A 1.337(9) . ?
O2 C2 1.3223(19) . ?
O1 C1 1.3431(19) . ?
O3 N5 1.224(2) . ?
N3 C14 1.356(2) . ?
N3 C18 1.342(2) . ?
N4 C11 1.348(2) . ?
N4 C7 1.346(2) . ?
N1 C20 1.347(2) . ?
N1 C24 1.343(2) . ?
O4 N5 1.228(2) . ?
N2 C12 1.487(2) . ?
N2 C19 1.501(2) . ?
N2 C13 1.495(2) . ?
N5 C3 1.476(2) . ?
C3 C2 1.398(2) . ?
C3 C4 1.399(2) . ?
C1 C2 1.424(2) . ?
C1 C6 1.399(2) . ?
C14 C15 1.383(2) . ?
C14 C13 1.502(2) . ?
C6 C29 1.537(2) . ?
C6 C5 1.401(2) . ?
C29 C30 1.535(2) . ?
C29 C32 1.535(2) . ?
C29 C31 1.535(2) . ?
C4 C5 1.405(2) . ?
C4 C25 1.547(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(2) . ?
C23 C22 1.387(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(2) . ?
C21 C22 1.386(2) . ?
C20 C19 1.505(2) . ?
C5 H4 0.9500 . ?
C24 H24 0.9500 . ?
C25 C27 1.537(2) . ?
C25 C26 1.527(2) . ?
C25 C28 1.541(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.504(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(3) . ?
C11 C10 1.387(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C22 H22 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.393(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.382(3) . ?
C8 H8 0.9500 . ?
C16 H16 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 N3 89.75(5) . . ?
O2 Fe1 N4 89.32(5) . . ?
O2 Fe1 N1 176.46(5) . . ?
O2 Fe1 N2 95.29(5) . . ?
O1 Fe1 O2 86.50(5) . . ?
O1 Fe1 N3 95.28(5) . . ?
O1 Fe1 N4 99.90(5) . . ?
O1 Fe1 N1 93.63(5) . . ?
O1 Fe1 N2 175.47(5) . . ?
N3 Fe1 N2 80.58(6) . . ?
N4 Fe1 N3 164.70(6) . . ?
N4 Fe1 N2 84.30(6) . . ?
N1 Fe1 N3 93.77(6) . . ?
N1 Fe1 N4 87.17(6) . . ?
N1 Fe1 N2 84.84(6) . . ?
O8 Cl1 O5 110.94(11) . . ?
O8 Cl1 O7 105.33(19) . . ?
O7 Cl1 O5 107.39(12) . . ?
O6 Cl1 O5 110.91(10) . . ?
O6 Cl1 O8 114.8(2) . . ?
O6 Cl1 O7 106.9(2) . . ?
O7A Cl1 O6A 117.9(9) . . ?
O8A Cl1 O6A 103.4(9) . . ?
O8A Cl1 O7A 101.2(11) . . ?
C2 O2 Fe1 108.69(9) . . ?
C1 O1 Fe1 111.46(9) . . ?
C14 N3 Fe1 113.37(11) . . ?
C18 N3 Fe1 127.08(12) . . ?
C18 N3 C14 119.52(15) . . ?
C11 N4 Fe1 114.71(11) . . ?
C7 N4 Fe1 125.72(12) . . ?
C7 N4 C11 119.56(15) . . ?
C20 N1 Fe1 114.77(11) . . ?
C24 N1 Fe1 125.32(11) . . ?
C24 N1 C20 119.43(14) . . ?
C12 N2 Fe1 108.34(10) . . ?
C12 N2 C19 112.01(13) . . ?
C12 N2 C13 112.82(13) . . ?
C19 N2 Fe1 108.51(10) . . ?
C13 N2 Fe1 104.79(10) . . ?
C13 N2 C19 110.02(13) . . ?
O3 N5 O4 124.30(15) . . ?
O3 N5 C3 117.94(14) . . ?
O4 N5 C3 117.73(14) . . ?
C2 C3 N5 112.77(13) . . ?
C2 C3 C4 123.21(14) . . ?
C4 C3 N5 124.02(14) . . ?
O1 C1 C2 114.23(14) . . ?
O1 C1 C6 125.20(14) . . ?
C6 C1 C2 120.57(14) . . ?
N3 C14 C15 121.38(16) . . ?
N3 C14 C13 114.10(14) . . ?
C15 C14 C13 124.51(15) . . ?
O2 C2 C3 123.82(14) . . ?
O2 C2 C1 117.44(14) . . ?
C3 C2 C1 118.72(14) . . ?
C1 C6 C29 121.32(14) . . ?
C1 C6 C5 117.03(15) . . ?
C5 C6 C29 121.65(14) . . ?
C30 C29 C6 109.31(13) . . ?
C32 C29 C6 111.24(13) . . ?
C32 C29 C30 108.41(14) . . ?
C31 C29 C6 111.01(13) . . ?
C31 C29 C30 109.18(14) . . ?
C31 C29 C32 107.62(14) . . ?
C3 C4 C5 115.03(14) . . ?
C3 C4 C25 125.10(14) . . ?
C5 C4 C25 119.87(14) . . ?
C24 C23 H23 120.5 . . ?
C24 C23 C22 118.96(16) . . ?
C22 C23 H23 120.5 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.00(15) . . ?
C22 C21 H21 120.5 . . ?
N1 C20 C21 121.68(15) . . ?
N1 C20 C19 115.58(14) . . ?
C21 C20 C19 122.68(15) . . ?
C6 C5 C4 125.28(15) . . ?
C6 C5 H4 117.4 . . ?
C4 C5 H4 117.4 . . ?
N1 C24 C23 121.72(15) . . ?
N1 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C27 C25 C4 112.01(14) . . ?
C27 C25 C28 106.11(15) . . ?
C26 C25 C4 109.64(14) . . ?
C26 C25 C27 109.83(15) . . ?
C26 C25 C28 107.82(15) . . ?
C28 C25 C4 111.30(14) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 C11 110.72(13) . . ?
H12A C12 H12B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
N2 C19 C20 111.02(13) . . ?
N2 C19 H19A 109.4 . . ?
N2 C19 H19B 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N3 C18 H18 119.1 . . ?
N3 C18 C17 121.87(16) . . ?
C17 C18 H18 119.1 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.00(17) . . ?
C16 C15 H15 120.5 . . ?
N4 C11 C12 115.07(15) . . ?
N4 C11 C10 121.68(16) . . ?
C10 C11 C12 123.00(16) . . ?
N2 C13 C14 106.99(13) . . ?
N2 C13 H13A 110.3 . . ?
N2 C13 H13B 110.3 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
C23 C22 H22 120.4 . . ?
C21 C22 C23 119.21(15) . . ?
C21 C22 H22 120.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C7 H7 119.3 . . ?
N4 C7 C8 121.46(17) . . ?
C8 C7 H7 119.3 . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 118.99(17) . . ?
C16 C17 H17 120.5 . . ?
C11 C10 H10 120.8 . . ?
C11 C10 C9 118.45(17) . . ?
C9 C10 H10 120.8 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.45(17) . . ?
C8 C9 H9 120.3 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.19(17) . . ?
C9 C8 H8 120.4 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.19(17) . . ?
C17 C16 H16 120.4 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 O2 C2 C3 -175.41(13) . . . . ?
Fe1 O2 C2 C1 6.43(17) . . . . ?
Fe1 O1 C1 C2 -11.27(16) . . . . ?
Fe1 O1 C1 C6 168.60(13) . . . . ?
Fe1 N3 C14 C15 -176.54(13) . . . . ?
Fe1 N3 C14 C13 3.96(17) . . . . ?
Fe1 N3 C18 C17 175.89(13) . . . . ?
Fe1 N4 C11 C12 9.85(18) . . . . ?
Fe1 N4 C11 C10 -175.85(13) . . . . ?
Fe1 N4 C7 C8 179.95(13) . . . . ?
Fe1 N1 C20 C21 172.82(13) . . . . ?
Fe1 N1 C20 C19 -10.01(18) . . . . ?
Fe1 N1 C24 C23 -171.65(12) . . . . ?
Fe1 N2 C12 C11 27.80(16) . . . . ?
Fe1 N2 C19 C20 -24.19(16) . . . . ?
Fe1 N2 C13 C14 -45.36(14) . . . . ?
O2 Fe1 O1 C1 11.93(10) . . . . ?
O1 C1 C2 O2 3.0(2) . . . . ?
O1 C1 C2 C3 -175.26(14) . . . . ?
O1 C1 C6 C29 -3.1(2) . . . . ?
O1 C1 C6 C5 175.95(14) . . . . ?
O3 N5 C3 C2 73.47(19) . . . . ?
O3 N5 C3 C4 -105.95(19) . . . . ?
N3 Fe1 O1 C1 -77.49(10) . . . . ?
N3 C14 C15 C16 0.0(3) . . . . ?
N3 C14 C13 N2 28.14(19) . . . . ?
N3 C18 C17 C16 0.8(3) . . . . ?
N4 Fe1 O1 C1 100.62(10) . . . . ?
N4 C11 C10 C9 -4.8(3) . . . . ?
N4 C7 C8 C9 -3.3(3) . . . . ?
N1 Fe1 O1 C1 -171.62(10) . . . . ?
N1 C20 C19 N2 23.1(2) . . . . ?
O4 N5 C3 C2 -104.45(17) . . . . ?
O4 N5 C3 C4 76.1(2) . . . . ?
N2 C12 C11 N4 -25.5(2) . . . . ?
N2 C12 C11 C10 160.32(15) . . . . ?
N5 C3 C2 O2 0.0(2) . . . . ?
N5 C3 C2 C1 178.19(13) . . . . ?
N5 C3 C4 C5 178.77(14) . . . . ?
N5 C3 C4 C25 -1.3(2) . . . . ?
C3 C4 C5 C6 1.3(2) . . . . ?
C3 C4 C25 C27 44.9(2) . . . . ?
C3 C4 C25 C26 -77.3(2) . . . . ?
C3 C4 C25 C28 163.48(16) . . . . ?
C1 C6 C29 C30 67.11(19) . . . . ?
C1 C6 C29 C32 -173.20(14) . . . . ?
C1 C6 C29 C31 -53.4(2) . . . . ?
C1 C6 C5 C4 1.1(2) . . . . ?
C14 N3 C18 C17 -2.1(2) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C2 C3 C4 C25 179.33(15) . . . . ?
C2 C1 C6 C29 176.72(14) . . . . ?
C2 C1 C6 C5 -4.2(2) . . . . ?
C6 C1 C2 O2 -176.87(14) . . . . ?
C6 C1 C2 C3 4.9(2) . . . . ?
C29 C6 C5 C4 -179.82(15) . . . . ?
C4 C3 C2 O2 179.47(15) . . . . ?
C4 C3 C2 C1 -2.4(2) . . . . ?
C21 C20 C19 N2 -159.75(15) . . . . ?
C20 N1 C24 C23 0.0(2) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C5 C6 C29 C30 -111.94(16) . . . . ?
C5 C6 C29 C32 7.7(2) . . . . ?
C5 C6 C29 C31 127.56(16) . . . . ?
C5 C4 C25 C27 -135.21(16) . . . . ?
C5 C4 C25 C26 102.60(18) . . . . ?
C5 C4 C25 C28 -16.6(2) . . . . ?
C24 N1 C20 C21 0.4(2) . . . . ?
C24 N1 C20 C19 177.52(14) . . . . ?
C24 C23 C22 C21 0.0(2) . . . . ?
C25 C4 C5 C6 -178.64(14) . . . . ?
C12 N2 C19 C20 95.37(15) . . . . ?
C12 N2 C13 C14 -163.02(13) . . . . ?
C12 C11 C10 C9 168.99(16) . . . . ?
C19 N2 C12 C11 -91.86(16) . . . . ?
C19 N2 C13 C14 71.11(16) . . . . ?
C18 N3 C14 C15 1.7(2) . . . . ?
C18 N3 C14 C13 -177.76(14) . . . . ?
C18 C17 C16 C15 1.0(3) . . . . ?
C15 C14 C13 N2 -151.34(16) . . . . ?
C11 N4 C7 C8 0.5(2) . . . . ?
C11 C10 C9 C8 1.9(3) . . . . ?
C13 N2 C12 C11 143.35(14) . . . . ?
C13 N2 C19 C20 -138.30(14) . . . . ?
C13 C14 C15 C16 179.43(16) . . . . ?
C22 C23 C24 N1 -0.1(2) . . . . ?
C22 C21 C20 N1 -0.5(3) . . . . ?
C22 C21 C20 C19 -177.44(16) . . . . ?
C7 N4 C11 C12 -170.65(15) . . . . ?
C7 N4 C11 C10 3.6(2) . . . . ?
C10 C9 C8 C7 2.0(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 2.206
_oxdiff_exptl_absorpt_empirical_full_min 0.699
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_h-m   'P b c a'
_symmetry_int_tables_number      61
_chemical_absolute_configuration .

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

data_mc_2_295_autored
_database_code_depnum_ccdc_archive 'CCDC 2418488'
loop_
_audit_author_name
_audit_author_address
'Oleg Demidov'
;North Caucasus Federal University, Department of Chemistry
Russia
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2023-01-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        
'(3-nitro-4,6-di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) perchlorate'
_chemical_name_common            
'(3-nitro-4,6-di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) perchlorate'
_chemical_formula_moiety         'C32 H37 Fe N5 O4, Cl O4'
_chemical_formula_sum            'C32 H37 Cl Fe N5 O8'
_chemical_compound_source        'Rostov-on-Don, Russia'
_chemical_formula_weight         710.96
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            violet
_diffrn_ambient_temperature      295.64(17)
_chemical_oxdiff_formula         'C32 H37 Cl Fe N5 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.5634(4)
_cell_length_b                   14.6900(3)
_cell_length_c                   26.3985(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6811.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10132
_cell_measurement_temperature    295.64(17)
_cell_measurement_theta_max      75.7480
_cell_measurement_theta_min      4.2200
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.211
_exptl_absorpt_coefficient_mu    4.750
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 0 7 0.0928
-11 0 1 0.0972
7 0 -13 0.0680
-4 0 16 0.0448
1 7 12 0.1539
-2 -1 17 0.0392
1 0 -17 0.0336
1 0 17 0.0309
1 0 17 0.0363
-1 -7 -12 0.1482
-1 0 -17 0.0336
-1 1 -17 0.0445
-4 0 -16 0.0444
9 0 11 0.0802
11 0 -2 0.1007
-4 0 16 0.0458
4 0 -16 0.0472
0 7 -12 0.1710
4 0 16 0.0444

_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.065
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
10.5441 0.1187 6.5045 -0.8996 0.2143 0.3806
-11.3851 0.0306 0.8962 0.9944 0.0793 -0.0692
7.4019 0.2405 -13.0300 -0.6771 -0.5781 -0.4553
-4.3453 -0.2559 15.8375 0.4183 0.6815 0.6005
1.2449 6.6529 12.1279 -0.0001 -0.0093 1.0000
-1.6420 -0.7160 16.9085 0.1805 0.7489 0.6376
1.4535 0.1373 -16.9939 -0.1708 -0.7083 -0.6849
1.1579 0.2990 17.0364 -0.0516 0.6670 0.7433
1.1115 -0.4672 17.0316 -0.0562 0.7244 0.6871
-1.2120 -6.6531 -12.1352 -0.0028 0.0089 -1.0000
-1.1561 -0.2659 -17.0384 0.0518 -0.6696 -0.7409
-1.0766 0.9766 -16.9671 0.0592 -0.7601 -0.6471
-3.6301 0.2723 -16.2328 0.2755 -0.6673 -0.6920
8.6135 -0.2828 11.2073 -0.7233 0.4436 0.5292
11.3374 -0.4285 -1.6333 -0.9968 -0.0793 0.0091
-3.9571 0.3525 16.0592 0.3920 0.6434 0.6575
4.0927 -0.1270 -15.9934 -0.4010 -0.6582 -0.6371
-0.3689 6.9353 -11.7511 0.0793 -0.9968 0.0091
3.5821 0.1307 16.2624 -0.2667 0.6385 0.7219

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37885
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.214
_diffrn_reflns_theta_min         4.190
_diffrn_ambient_environment      air
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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 -54.00   1.00    6.00    --  -42.10-153.00 162.00   62
  2  ω    -71.00  30.00   1.00    6.00    --  -42.10  62.00 167.00  101
  3  ω     40.00  94.00   1.00   24.00    --  112.00 -62.00  29.00   54
  4  ω    130.00 155.00   1.00   24.00    --  112.00  59.00 -23.00   25
  5  ω     96.00 136.00   1.00   24.00    --  112.00 153.00-156.00   40
  6  ω     45.00  77.00   1.00   24.00    --  112.00-121.00 -38.00   32
  7  ω   -115.00 -71.00   1.00    6.00    --  -42.10 -38.00-150.00   44
  8  ω     55.00  83.00   1.00    6.00    --   42.10 -99.00-180.00   28
  9  ω      2.00  29.00   1.00    6.00    --   42.10 -99.00-180.00   27
 10  ω    116.00 177.00   1.00   24.00    --  112.00 111.00  30.00   61
 11  ω    107.00 149.00   1.00   24.00    --  112.00 111.00 -90.00   42
 12  ω     96.00 178.00   1.00   24.00    --  112.00  45.00 -30.00   82
 13  ω     84.00 126.00   1.00   24.00    --  112.00  61.00 120.00   42
 14  ω    100.00 133.00   1.00   24.00    --  112.00 111.00-120.00   33
 15  ω     85.00 113.00   1.00   24.00    --  112.00  30.00 150.00   28
 16  ω    142.00 168.00   1.00   24.00    --  112.00  30.00 150.00   26
 17  ω    115.00 177.00   1.00   24.00    --  112.00 111.00 120.00   62
 18  ω     76.00 102.00   1.00   24.00    --  112.00 -45.00-120.00   26
 19  ω     64.00 133.00   1.00   24.00    --  112.00 -30.00 -30.00   69
 20  ω    134.00 160.00   1.00   24.00    --  112.00  76.00 177.43   26
 21  ω     87.00 112.00   1.00   24.00    --  112.00-106.00-152.36   25
 22  ω     35.00  76.00   1.00   24.00    --  112.00-106.00-152.36   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0871041000
_diffrn_orient_matrix_UB_12      0.0113702000
_diffrn_orient_matrix_UB_13      0.0026948000
_diffrn_orient_matrix_UB_21      -0.0039593000
_diffrn_orient_matrix_UB_22      -0.0749180000
_diffrn_orient_matrix_UB_23      0.0407358000
_diffrn_orient_matrix_UB_31      0.0095518000
_diffrn_orient_matrix_UB_32      0.0724862000
_diffrn_orient_matrix_UB_33      0.0417069000
_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                5701
_reflns_number_total             7094
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7094
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.062
_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)+(0.0801P)²+3.2620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1570
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-Cl1 \\sim O7A-Cl1
 with sigma of 0.02
 Cl1-O5 \\sim Cl1-O5A
 with sigma of 0.02
 Cl1-O6 \\sim Cl1-O6A
 with sigma of 0.02
 C25-C27 \\sim C25-C27A
 with sigma of 0.02
 C25-C28 \\sim C25-C28A
 with sigma of 0.02
 C25-C26 \\sim C25-C26A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O8, O7, Cl1, O5, O6, O6A, O7A, O5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C27, H27A, H27B, H27C, C28, H28A, H28B, H28C, C26, H26A, H26B, H26C,
 C26A, H26D, H26E, H26F, C27A, H27D, H27E, H27F, C28A, H28D, H28E, H28F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O6A)=Sof(O7A)=Sof(O5A)=1-FVAR(1)
 Sof(O7)=Sof(O5)=Sof(O6)=FVAR(1)
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C12(H12A,H12B), C13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C24(H24), C18(H18), C21(H21), C7(H7), C15(H15), C23(H23), C22(H22),
 C17(H17), C16(H16), C10(H10), C8(H8), C9(H9)
5.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C26A(H26D,H26E,H26F),
 C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.46207(2) 0.30656(3) 0.31677(2) 0.05046(14) Uani 1 1 d . . . . .
O1 O 0.40888(10) 0.26652(13) 0.25849(6) 0.0505(4) Uani 1 1 d . . . . .
O2 O 0.54024(10) 0.34506(15) 0.26929(7) 0.0568(5) Uani 1 1 d . . . . .
N1 N 0.38346(14) 0.25837(17) 0.37083(8) 0.0555(5) Uani 1 1 d . . . . .
N3 N 0.53171(14) 0.19709(18) 0.34120(9) 0.0578(6) Uani 1 1 d . . . . .
N4 N 0.41688(16) 0.44101(18) 0.31916(9) 0.0620(6) Uani 1 1 d . . . . .
C1 C 0.44332(14) 0.29322(17) 0.21546(9) 0.0431(5) Uani 1 1 d . . . . .
N5 N 0.63048(15) 0.4025(2) 0.19293(10) 0.0638(6) Uani 1 1 d . . . . .
N2 N 0.51238(15) 0.36397(19) 0.38453(9) 0.0626(6) Uani 1 1 d . . . . .
C5 C 0.45779(16) 0.31125(19) 0.12632(10) 0.0518(6) Uani 1 1 d . . . . .
H4 H 0.438098 0.303584 0.093896 0.062 Uiso 1 1 calc R U . . .
C2 C 0.51520(14) 0.33485(18) 0.22231(9) 0.0457(5) Uani 1 1 d . . . . .
O4 O 0.63185(17) 0.4825(2) 0.20288(14) 0.1005(9) Uani 1 1 d . . . . .
C6 C 0.41229(15) 0.28391(17) 0.16693(9) 0.0461(5) Uani 1 1 d . . . . .
C3 C 0.55692(15) 0.36113(18) 0.17979(10) 0.0476(5) Uani 1 1 d . . . . .
C4 C 0.53081(15) 0.34935(19) 0.13041(10) 0.0509(6) Uani 1 1 d . . . . .
O3 O 0.68561(14) 0.3527(2) 0.19579(16) 0.1130(11) Uani 1 1 d . . . . .
C20 C 0.39748(18) 0.2848(2) 0.41868(10) 0.0588(7) Uani 1 1 d . . . . .
C29 C 0.33256(16) 0.2443(2) 0.15885(11) 0.0590(7) Uani 1 1 d . . . . .
O8 O 0.6165(2) 0.5564(3) 0.46927(14) 0.1239(12) Uani 1 1 d . . . . .
C19 C 0.4550(2) 0.3594(3) 0.42577(11) 0.0739(9) Uani 1 1 d . . . . .
H19A H 0.428492 0.417249 0.427671 0.089 Uiso 1 1 calc R U . . .
H19B H 0.481029 0.350108 0.457744 0.089 Uiso 1 1 calc R U . . .
C11 C 0.4606(2) 0.5003(2) 0.34474(14) 0.0701(9) Uani 1 1 d . . . . .
C24 C 0.32989(17) 0.1953(2) 0.36233(13) 0.0630(7) Uani 1 1 d . . . . .
H24 H 0.320378 0.176804 0.329244 0.076 Uiso 1 1 calc R U . . .
C18 C 0.5312(2) 0.1126(2) 0.32164(13) 0.0680(8) Uani 1 1 d . . . . .
H18 H 0.499573 0.100306 0.294221 0.082 Uiso 1 1 calc R U . . .
C21 C 0.3573(2) 0.2495(3) 0.45883(12) 0.0744(9) Uani 1 1 d . . . . .
H21 H 0.366997 0.269388 0.491656 0.089 Uiso 1 1 calc R U . . .
C25 C 0.5748(2) 0.3734(2) 0.08149(12) 0.0695(8) Uani 1 1 d D . . . .
C14 C 0.57677(17) 0.2143(2) 0.38120(11) 0.0634(7) Uani 1 1 d . . . . .
C7 C 0.3559(2) 0.4702(2) 0.29378(14) 0.0729(8) Uani 1 1 d . . . . .
H7 H 0.325705 0.427791 0.277051 0.088 Uiso 1 1 calc R U . . .
C12 C 0.5283(2) 0.4608(3) 0.37130(15) 0.0783(10) Uani 1 1 d . . . . .
H12A H 0.572609 0.464158 0.349477 0.094 Uiso 1 1 calc R U . . .
H12B H 0.538844 0.495204 0.401849 0.094 Uiso 1 1 calc R U . . .
C15 C 0.62007(19) 0.1455(3) 0.40328(14) 0.0787(10) Uani 1 1 d . . . . .
H15 H 0.648791 0.157372 0.432136 0.094 Uiso 1 1 calc R U . . .
C23 C 0.28851(19) 0.1572(3) 0.40120(15) 0.0749(9) Uani 1 1 d . . . . .
H23 H 0.251432 0.113637 0.394595 0.090 Uiso 1 1 calc R U . . .
C22 C 0.3031(2) 0.1849(3) 0.44992(15) 0.0814(10) Uani 1 1 d . . . . .
H22 H 0.276060 0.159658 0.476773 0.098 Uiso 1 1 calc R U . . .
C17 C 0.5761(2) 0.0433(3) 0.34088(16) 0.0825(10) Uani 1 1 d . . . . .
H17 H 0.576102 -0.013836 0.325729 0.099 Uiso 1 1 calc R U . . .
C30 C 0.3310(2) 0.1453(3) 0.17702(17) 0.0859(11) Uani 1 1 d . . . . .
H30A H 0.365232 0.109617 0.156825 0.129 Uiso 1 1 calc R U . . .
H30B H 0.280267 0.121617 0.173752 0.129 Uiso 1 1 calc R U . . .
H30C H 0.346393 0.142700 0.211876 0.129 Uiso 1 1 calc R U . . .
C16 C 0.6201(2) 0.0598(3) 0.38209(17) 0.0866(11) Uani 1 1 d . . . . .
H16 H 0.649921 0.013735 0.395900 0.104 Uiso 1 1 calc R U . . .
C13 C 0.5825(2) 0.3118(3) 0.39680(14) 0.0782(10) Uani 1 1 d . . . . .
H13A H 0.591635 0.314852 0.432995 0.094 Uiso 1 1 calc R U . . .
H13B H 0.625546 0.339540 0.379787 0.094 Uiso 1 1 calc R U . . .
C10 C 0.4429(3) 0.5922(3) 0.3442(2) 0.0966(14) Uani 1 1 d . . . . .
H10 H 0.472964 0.633387 0.361960 0.116 Uiso 1 1 calc R U . . .
C31 C 0.2741(2) 0.2995(3) 0.18843(16) 0.0857(12) Uani 1 1 d . . . . .
H31A H 0.286103 0.297369 0.223878 0.129 Uiso 1 1 calc R U . . .
H31B H 0.224254 0.274377 0.183017 0.129 Uiso 1 1 calc R U . . .
H31C H 0.274956 0.361540 0.177012 0.129 Uiso 1 1 calc R U . . .
C8 C 0.3362(3) 0.5604(3) 0.29142(18) 0.0915(11) Uani 1 1 d . . . . .
H8 H 0.293956 0.579551 0.273024 0.110 Uiso 1 1 calc R U . . .
C32 C 0.3091(2) 0.2484(4) 0.10305(14) 0.0978(14) Uani 1 1 d . . . . .
H32A H 0.312950 0.310037 0.091176 0.147 Uiso 1 1 calc R U . . .
H32B H 0.257579 0.227702 0.099558 0.147 Uiso 1 1 calc R U . . .
H32C H 0.342224 0.210188 0.083429 0.147 Uiso 1 1 calc R U . . .
C9 C 0.3814(3) 0.6222(3) 0.3174(2) 0.1019(15) Uani 1 1 d . . . . .
H9 H 0.369714 0.683897 0.316629 0.122 Uiso 1 1 calc R U . . .
O7 O 0.6760(6) 0.4861(9) 0.5390(3) 0.126(4) Uani 0.487(9) 1 d D . P A 1
Cl1 Cl 0.67826(7) 0.50267(8) 0.48608(5) 0.0955(3) Uani 1 1 d D . . . .
C27 C 0.6374(5) 0.3094(6) 0.0717(3) 0.106(3) Uani 0.688(8) 1 d D . P B 1
H27A H 0.672100 0.309868 0.099779 0.159 Uiso 0.688(8) 1 calc R U P B 1
H27B H 0.663915 0.327370 0.041452 0.159 Uiso 0.688(8) 1 calc R U P B 1
H27C H 0.617239 0.249179 0.067318 0.159 Uiso 0.688(8) 1 calc R U P B 1
C28 C 0.6054(6) 0.4721(5) 0.0837(3) 0.111(3) Uani 0.688(8) 1 d D . P B 1
H28A H 0.566062 0.511900 0.095818 0.166 Uiso 0.688(8) 1 calc R U P B 1
H28B H 0.620750 0.490904 0.050362 0.166 Uiso 0.688(8) 1 calc R U P B 1
H28C H 0.648293 0.474765 0.106131 0.166 Uiso 0.688(8) 1 calc R U P B 1
C26 C 0.5207(4) 0.3751(7) 0.0349(2) 0.111(3) Uani 0.688(8) 1 d D . P B 1
H26A H 0.502425 0.314609 0.028265 0.166 Uiso 0.688(8) 1 calc R U P B 1
H26B H 0.547840 0.397169 0.005839 0.166 Uiso 0.688(8) 1 calc R U P B 1
H26C H 0.478289 0.414431 0.041798 0.166 Uiso 0.688(8) 1 calc R U P B 1
O5 O 0.6988(7) 0.4253(7) 0.4609(4) 0.138(4) Uani 0.487(9) 1 d D . P A 1
O6 O 0.7455(4) 0.5637(6) 0.4817(3) 0.123(3) Uani 0.487(9) 1 d D . P A 1
O6A O 0.7058(9) 0.5305(10) 0.5320(5) 0.187(6) Uani 0.513(9) 1 d D . P A 2
O7A O 0.6365(7) 0.4258(7) 0.5028(4) 0.160(4) Uani 0.513(9) 1 d D . P A 2
O5A O 0.7124(8) 0.4716(8) 0.4429(5) 0.172(5) Uani 0.513(9) 1 d D . P A 2
C26A C 0.5540(13) 0.4640(12) 0.0630(7) 0.116(6) Uani 0.312(8) 1 d D . P B 2
H26D H 0.500862 0.464859 0.054356 0.173 Uiso 0.312(8) 1 calc R U P B 2
H26E H 0.583684 0.478341 0.033525 0.173 Uiso 0.312(8) 1 calc R U P B 2
H26F H 0.563665 0.508298 0.088944 0.173 Uiso 0.312(8) 1 calc R U P B 2
C27A C 0.5773(13) 0.2886(11) 0.0486(6) 0.115(6) Uani 0.312(8) 1 d D . P B 2
H27D H 0.594822 0.237918 0.068386 0.173 Uiso 0.312(8) 1 calc R U P B 2
H27E H 0.611398 0.298362 0.020704 0.173 Uiso 0.312(8) 1 calc R U P B 2
H27F H 0.527187 0.275823 0.035878 0.173 Uiso 0.312(8) 1 calc R U P B 2
C28A C 0.6649(7) 0.3841(12) 0.0923(5) 0.094(4) Uani 0.312(8) 1 d D . P B 2
H28D H 0.691622 0.389897 0.060735 0.142 Uiso 0.312(8) 1 calc R U P B 2
H28E H 0.683121 0.331356 0.110064 0.142 Uiso 0.312(8) 1 calc R U P B 2
H28F H 0.673625 0.437373 0.112554 0.142 Uiso 0.312(8) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.8937(17) . ?
Fe1 O2 1.9430(19) . ?
Fe1 N1 2.108(2) . ?
Fe1 N3 2.121(3) . ?
Fe1 N4 2.129(3) . ?
Fe1 N2 2.166(2) . ?
O1 C1 1.345(3) . ?
O2 C2 1.324(3) . ?
N1 C20 1.344(4) . ?
N1 C24 1.339(4) . ?
N3 C18 1.344(4) . ?
N3 C14 1.344(4) . ?
N4 C11 1.344(4) . ?
N4 C7 1.334(5) . ?
C1 C2 1.414(3) . ?
C1 C6 1.399(3) . ?
N5 O4 1.204(4) . ?
N5 C3 1.469(4) . ?
N5 O3 1.216(4) . ?
N2 C19 1.486(4) . ?
N2 C12 1.490(5) . ?
N2 C13 1.486(5) . ?
C5 H4 0.9300 . ?
C5 C6 1.396(4) . ?
C5 C4 1.403(4) . ?
C2 C3 1.395(3) . ?
C6 C29 1.532(4) . ?
C3 C4 1.393(4) . ?
C4 C25 1.546(4) . ?
C20 C19 1.501(5) . ?
C20 C21 1.375(4) . ?
C29 C30 1.531(5) . ?
C29 C31 1.524(5) . ?
C29 C32 1.530(4) . ?
O8 Cl1 1.413(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C11 C12 1.497(6) . ?
C11 C10 1.385(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.376(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.384(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.366(5) . ?
C25 C27 1.470(7) . ?
C25 C28 1.548(8) . ?
C25 C26 1.555(7) . ?
C25 C26A 1.465(13) . ?
C25 C27A 1.519(13) . ?
C25 C28A 1.617(13) . ?
C14 C15 1.393(5) . ?
C14 C13 1.493(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.378(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.372(6) . ?
C22 H22 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.356(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C16 H16 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.364(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.387(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C9 H9 0.9300 . ?
O7 Cl1 1.418(8) . ?
Cl1 O5 1.366(8) . ?
Cl1 O6 1.487(6) . ?
Cl1 O6A 1.367(9) . ?
Cl1 O7A 1.417(9) . ?
Cl1 O5A 1.366(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 85.12(7) . . ?
O1 Fe1 N1 97.04(8) . . ?
O1 Fe1 N3 107.22(9) . . ?
O1 Fe1 N4 97.36(9) . . ?
O1 Fe1 N2 173.29(10) . . ?
O2 Fe1 N1 175.68(10) . . ?
O2 Fe1 N3 90.54(9) . . ?
O2 Fe1 N4 90.72(10) . . ?
O2 Fe1 N2 97.54(9) . . ?
N1 Fe1 N3 85.25(9) . . ?
N1 Fe1 N4 92.71(10) . . ?
N1 Fe1 N2 80.73(9) . . ?
N3 Fe1 N4 155.40(10) . . ?
N3 Fe1 N2 78.98(11) . . ?
N4 Fe1 N2 76.50(11) . . ?
C1 O1 Fe1 111.94(15) . . ?
C2 O2 Fe1 109.66(15) . . ?
C20 N1 Fe1 114.76(19) . . ?
C24 N1 Fe1 125.4(2) . . ?
C24 N1 C20 119.1(3) . . ?
C18 N3 Fe1 125.4(2) . . ?
C14 N3 Fe1 115.8(2) . . ?
C14 N3 C18 118.7(3) . . ?
C11 N4 Fe1 113.8(2) . . ?
C7 N4 Fe1 125.6(2) . . ?
C7 N4 C11 120.2(3) . . ?
O1 C1 C2 114.8(2) . . ?
O1 C1 C6 124.7(2) . . ?
C6 C1 C2 120.5(2) . . ?
O4 N5 C3 118.2(3) . . ?
O4 N5 O3 123.9(3) . . ?
O3 N5 C3 117.8(3) . . ?
C19 N2 Fe1 108.10(18) . . ?
C19 N2 C12 110.0(3) . . ?
C19 N2 C13 112.3(3) . . ?
C12 N2 Fe1 104.7(2) . . ?
C13 N2 Fe1 108.47(19) . . ?
C13 N2 C12 112.9(3) . . ?
C6 C5 H4 117.3 . . ?
C6 C5 C4 125.4(2) . . ?
C4 C5 H4 117.3 . . ?
O2 C2 C1 117.7(2) . . ?
O2 C2 C3 123.2(2) . . ?
C3 C2 C1 119.1(2) . . ?
C1 C6 C29 121.4(2) . . ?
C5 C6 C1 116.9(2) . . ?
C5 C6 C29 121.7(2) . . ?
C2 C3 N5 112.7(2) . . ?
C4 C3 N5 124.2(2) . . ?
C4 C3 C2 123.1(2) . . ?
C5 C4 C25 118.9(3) . . ?
C3 C4 C5 115.0(2) . . ?
C3 C4 C25 126.1(3) . . ?
N1 C20 C19 116.8(3) . . ?
N1 C20 C21 121.4(3) . . ?
C21 C20 C19 121.6(3) . . ?
C30 C29 C6 109.5(3) . . ?
C31 C29 C6 110.0(2) . . ?
C31 C29 C30 109.4(3) . . ?
C31 C29 C32 106.9(3) . . ?
C32 C29 C6 111.4(3) . . ?
C32 C29 C30 109.5(3) . . ?
N2 C19 C20 113.5(2) . . ?
N2 C19 H19A 108.9 . . ?
N2 C19 H19B 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N4 C11 C12 115.9(3) . . ?
N4 C11 C10 119.9(4) . . ?
C10 C11 C12 124.2(3) . . ?
N1 C24 H24 119.1 . . ?
N1 C24 C23 121.8(3) . . ?
C23 C24 H24 119.1 . . ?
N3 C18 H18 118.9 . . ?
N3 C18 C17 122.3(3) . . ?
C17 C18 H18 118.9 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C4 C25 C28 110.9(4) . . ?
C4 C25 C26 111.0(3) . . ?
C4 C25 C28A 111.4(5) . . ?
C27 C25 C4 112.1(3) . . ?
C27 C25 C28 110.2(6) . . ?
C27 C25 C26 109.2(5) . . ?
C28 C25 C26 103.1(5) . . ?
C26A C25 C4 111.2(7) . . ?
C26A C25 C27A 124.2(13) . . ?
C26A C25 C28A 102.4(11) . . ?
C27A C25 C4 107.7(6) . . ?
C27A C25 C28A 98.8(11) . . ?
N3 C14 C15 120.9(3) . . ?
N3 C14 C13 115.9(3) . . ?
C15 C14 C13 122.9(3) . . ?
N4 C7 H7 118.8 . . ?
N4 C7 C8 122.4(4) . . ?
C8 C7 H7 118.8 . . ?
N2 C12 C11 109.4(3) . . ?
N2 C12 H12A 109.8 . . ?
N2 C12 H12B 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C24 C23 H23 120.7 . . ?
C22 C23 C24 118.7(3) . . ?
C22 C23 H23 120.7 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
N2 C13 C14 112.3(3) . . ?
N2 C13 H13A 109.1 . . ?
N2 C13 H13B 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.1 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 C8 H8 121.2 . . ?
C7 C8 C9 117.7(4) . . ?
C9 C8 H8 121.2 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
O8 Cl1 O7 112.5(5) . . ?
O8 Cl1 O6 104.4(4) . . ?
O8 Cl1 O7A 98.3(5) . . ?
O7 Cl1 O6 101.7(6) . . ?
O5 Cl1 O8 121.0(5) . . ?
O5 Cl1 O7 110.1(8) . . ?
O5 Cl1 O6 104.7(7) . . ?
O6A Cl1 O8 112.5(6) . . ?
O6A Cl1 O7A 98.4(8) . . ?
O5A Cl1 O8 105.2(7) . . ?
O5A Cl1 O6A 133.1(10) . . ?
O5A Cl1 O7A 102.7(7) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 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 7.3(3) . . . . ?
Fe1 O1 C1 C6 -171.4(2) . . . . ?
Fe1 O2 C2 C1 -5.0(3) . . . . ?
Fe1 O2 C2 C3 176.5(2) . . . . ?
Fe1 N1 C20 C19 12.8(4) . . . . ?
Fe1 N1 C20 C21 -171.4(3) . . . . ?
Fe1 N1 C24 C23 169.8(3) . . . . ?
Fe1 N3 C18 C17 -177.3(3) . . . . ?
Fe1 N3 C14 C15 174.5(2) . . . . ?
Fe1 N3 C14 C13 -10.9(3) . . . . ?
Fe1 N4 C11 C12 -6.0(4) . . . . ?
Fe1 N4 C11 C10 172.2(3) . . . . ?
Fe1 N4 C7 C8 -170.6(3) . . . . ?
Fe1 N2 C19 C20 25.8(4) . . . . ?
Fe1 N2 C12 C11 45.1(3) . . . . ?
Fe1 N2 C13 C14 -31.4(3) . . . . ?
O1 C1 C2 O2 -1.4(4) . . . . ?
O1 C1 C2 C3 177.1(2) . . . . ?
O1 C1 C6 C5 -176.8(2) . . . . ?
O1 C1 C6 C29 2.3(4) . . . . ?
O2 Fe1 O1 C1 -7.94(17) . . . . ?
O2 C2 C3 N5 -1.0(4) . . . . ?
O2 C2 C3 C4 179.2(3) . . . . ?
N1 Fe1 O1 C1 175.82(17) . . . . ?
N1 C20 C19 N2 -26.8(5) . . . . ?
N1 C20 C21 C22 1.3(5) . . . . ?
N1 C24 C23 C22 -0.1(5) . . . . ?
N3 Fe1 O1 C1 -96.99(18) . . . . ?
N3 C18 C17 C16 2.6(5) . . . . ?
N3 C14 C15 C16 3.7(5) . . . . ?
N3 C14 C13 N2 29.0(4) . . . . ?
N4 Fe1 O1 C1 82.15(18) . . . . ?
N4 C11 C12 N2 -27.4(4) . . . . ?
N4 C11 C10 C9 -0.3(6) . . . . ?
N4 C7 C8 C9 -1.1(6) . . . . ?
C1 C2 C3 N5 -179.5(2) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C1 C6 C29 C30 -63.3(3) . . . . ?
C1 C6 C29 C31 57.0(4) . . . . ?
C1 C6 C29 C32 175.3(3) . . . . ?
N5 C3 C4 C5 -177.9(3) . . . . ?
N5 C3 C4 C25 2.7(5) . . . . ?
C5 C6 C29 C30 115.8(3) . . . . ?
C5 C6 C29 C31 -123.9(3) . . . . ?
C5 C6 C29 C32 -5.6(4) . . . . ?
C5 C4 C25 C27 -106.8(5) . . . . ?
C5 C4 C25 C28 129.6(5) . . . . ?
C5 C4 C25 C26 15.6(5) . . . . ?
C5 C4 C25 C26A 85.4(12) . . . . ?
C5 C4 C25 C27A -53.8(11) . . . . ?
C5 C4 C25 C28A -161.1(7) . . . . ?
C2 C1 C6 C5 4.6(4) . . . . ?
C2 C1 C6 C29 -176.3(2) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C2 C3 C4 C25 -177.6(3) . . . . ?
O4 N5 C3 C2 -84.5(4) . . . . ?
O4 N5 C3 C4 95.2(4) . . . . ?
C6 C1 C2 O2 177.3(2) . . . . ?
C6 C1 C2 C3 -4.1(4) . . . . ?
C6 C5 C4 C3 -1.3(4) . . . . ?
C6 C5 C4 C25 178.2(3) . . . . ?
C3 C4 C25 C27 72.7(6) . . . . ?
C3 C4 C25 C28 -51.0(6) . . . . ?
C3 C4 C25 C26 -165.0(5) . . . . ?
C3 C4 C25 C26A -95.2(12) . . . . ?
C3 C4 C25 C27A 125.6(11) . . . . ?
C3 C4 C25 C28A 18.3(8) . . . . ?
C4 C5 C6 C1 -1.8(4) . . . . ?
C4 C5 C6 C29 179.0(3) . . . . ?
O3 N5 C3 C2 91.5(4) . . . . ?
O3 N5 C3 C4 -88.7(4) . . . . ?
C20 N1 C24 C23 0.3(5) . . . . ?
C20 C21 C22 C23 -1.1(6) . . . . ?
C19 N2 C12 C11 -70.8(3) . . . . ?
C19 N2 C13 C14 88.0(3) . . . . ?
C19 C20 C21 C22 176.8(4) . . . . ?
C11 N4 C7 C8 1.6(5) . . . . ?
C11 C10 C9 C8 0.8(7) . . . . ?
C24 N1 C20 C19 -176.7(3) . . . . ?
C24 N1 C20 C21 -0.9(5) . . . . ?
C24 C23 C22 C21 0.5(6) . . . . ?
C18 N3 C14 C15 -2.4(4) . . . . ?
C18 N3 C14 C13 172.3(3) . . . . ?
C18 C17 C16 C15 -1.2(6) . . . . ?
C21 C20 C19 N2 157.5(3) . . . . ?
C14 N3 C18 C17 -0.8(5) . . . . ?
C14 C15 C16 C17 -1.9(5) . . . . ?
C7 N4 C11 C12 -179.1(3) . . . . ?
C7 N4 C11 C10 -0.9(5) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C12 N2 C19 C20 139.6(3) . . . . ?
C12 N2 C13 C14 -147.0(3) . . . . ?
C12 C11 C10 C9 177.8(4) . . . . ?
C15 C14 C13 N2 -156.4(3) . . . . ?
C13 N2 C19 C20 -93.8(3) . . . . ?
C13 N2 C12 C11 162.9(3) . . . . ?
C13 C14 C15 C16 -170.5(3) . . . . ?
C10 C11 C12 N2 154.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.013
_oxdiff_exptl_absorpt_empirical_full_min 0.625
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_h-m   'P b c a'
_symmetry_int_tables_number      61
_chemical_absolute_configuration .

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

data_mc_2_3_295_autored
_database_code_depnum_ccdc_archive 'CCDC 2418502'
loop_
_audit_author_name
_audit_author_address
'Oleg Demidov'
;North Caucasus Federal University, Department of Chemistry
Russia
;
_audit_update_record             
;
2025-01-27 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2025-01-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
?
?
?
?
?
?
?
?
_chemical_name_systematic        
'(3-methoxymethyl-4,6-di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) perchlorate'
_chemical_name_common            
'(3-methoxymethyl-4,6-di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) perchlorate'
_chemical_formula_moiety         'C34 H42 Fe N4 O3, Cl O4'
_chemical_formula_sum            'C34 H42 Cl Fe N4 O7'
_chemical_formula_weight         710.01
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            violet
_diffrn_ambient_temperature      293
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.7345(6)
_cell_length_b                   17.2149(6)
_cell_length_c                   23.6446(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.789(4)
_cell_angle_gamma                90
_cell_volume                     7509.7(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7821
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.1420
_cell_measurement_theta_min      4.6150
_shelx_estimated_absorpt_T_max   0.476
_shelx_estimated_absorpt_T_min   0.286
_exptl_absorpt_coefficient_mu    4.276
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -8 6 0.1292
11 6 -5 0.1539
11 -2 -12 0.0962
-11 -1 13 0.1119
3 2 -15 0.1125
12 5 -4 0.1502
8 -8 0 0.1100
-8 8 -1 0.1106
10 -7 -5 0.1081
-9 8 4 0.1137
-11 -6 5 0.1368
9 -1 -14 0.0880
-6 4 14 0.1157
10 6 0 0.1611
6 0 -15 0.0953
-8 -1 15 0.1080
-6 0 15 0.1083
-3 -2 15 0.1196
-1 4 -13 0.1331

_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.204
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.536
_diffrn_reflns_theta_min         3.512
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  35.00   1.00    6.00    --  -42.10  78.00  66.00  110
  2  ω    100.00 178.00   1.00   24.00    --  112.00  78.00  66.00   78
  3  ω     35.00 145.00   1.00   24.00    --  112.00 -78.00 -58.00  110
  4  ω    -70.00  31.00   1.00    6.00    --  -42.10  57.00-180.00  101
  5  ω   -115.00 -14.00   1.00    6.00    --  -42.10 -57.00 -60.00  101
  6  ω    -24.00  75.00   1.00    6.00    --   42.10 -78.00 -58.00   99
  7  ω    100.00 178.00   1.00   24.00    --  112.00 111.00   0.00   78
  8  ω     40.00 141.00   1.00   24.00    --  112.00 -61.00 150.00  101
  9  ω    100.00 178.00   1.00   24.00    --  112.00 111.00  30.00   78
 10  ω     39.00 138.00   1.00   24.00    --  112.00 -45.00 -60.00   99
 11  ω     30.00 110.00   1.00   24.00    --  112.00 -95.00-180.00   80
 12  ω     63.00 178.00   1.00   24.00    --  112.00  16.00 178.84  115
 13  ω     32.00  77.00   1.00   24.00    --  112.00 -95.00 -60.00   45
 14  ω     59.00  91.00   1.00   24.00    --  112.00  15.00 120.00   32
 15  ω     94.00 178.00   1.00   24.00    --  112.00  15.00 120.00   84
 16  ω     30.00 104.00   1.00   24.00    --  112.00 -95.00-150.00   74
 17  ω     30.00 109.00   1.00   24.00    --  112.00 -95.00   0.00   79
 18  ω    146.00 171.00   1.00   24.00    --  112.00  58.00  -4.32   25
 19  ω     90.00 123.00   1.00   24.00    --  112.00  58.00  -4.32   33
 20  ω     88.00 119.00   1.00   24.00    --  112.00 -45.00 -30.00   31
 21  ω    112.00 173.00   1.00   24.00    --  112.00  28.00  39.30   61
 22  ω    124.00 151.00   1.00   24.00    --  112.00  16.00 178.84   27
 23  ω     44.00  71.00   1.00   24.00    --  112.00 -95.00 -30.00   27
 24  ω     31.00  56.00   1.00   24.00    --  112.00 -95.00  30.00   25
 25  ω    107.00 141.00   1.00   24.00    --  112.00  45.00 150.00   34
 26  ω     31.00  98.00   1.00   24.00    --  112.00 -95.00 150.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5613
_reflns_number_total             7790
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         7790
_refine_ls_number_restraints     793
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.035
_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)+(0.0861P)²+2.8108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1693
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32-C31 \\sim C34-C31
 with sigma of 0.02
 C33-C31 \\sim C34-C31
 with sigma of 0.02
 C32-C31 \\sim C33-C31
 with sigma of 0.02
 C28-C27 \\sim C29-C27
 with sigma of 0.02
 C30-C27 \\sim C29-C27
 with sigma of 0.02
 O5-C26A \\sim O3-C26
 with sigma of 0.02
 O1-C1 \\sim O6-C1A
 with sigma of 0.02
 O2-C2 \\sim O4-C2A
 with sigma of 0.02
 C3A-C31A \\sim C31-C3
 with sigma of 0.02
 C33A-C32A \\sim C33A-C34A \\sim C33A-C3A \\sim C32A-C34A \\sim C32A-C3A \\sim
C34A-C3A
 with sigma of 0.04
 C31A-C33A \\sim C31A-C32A \\sim C31A-C34A \\sim C31A-C3A
 with sigma of 0.02
 C5A-C29A \\sim C5A-C28A \\sim C5A-C30A \\sim C29A-C28A \\sim C29A-C30A \\sim
C28A-C30A
 with sigma of 0.04
 C27A-C5A \\sim C27A-C29A \\sim C27A-C28A \\sim C27A-C30A
 with sigma of 0.02
 O3-C26 \\sim O5-C26A
 with sigma of 0.02
 O5-C25A \\sim O3-C25
 with sigma of 0.02
 C6A-C25A \\sim C6-C25
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C26A) = Uanis(C26)
Uanis(O5) = Uanis(O3)
Uanis(N3A) = Uanis(N3)
Uanis(C7A) = Uanis(C7)
Uanis(C8A) = Uanis(C8)
Uanis(C9A) = Uanis(C9)
Uanis(C10A) = Uanis(C10)
Uanis(C36) = Uanis(C11)
Uanis(O6) = Uanis(O2)
4. Rigid body (RIGU) restrains
 C16, C4A, C31, N3A, C29, O2, C32A, C9, C23, C5, C25, C28A, C33, O3C, C19, Fe,
 C14, C27, C21, O5, C12, N2, C15, C24, O3, C17, C13, C30, C10, C7, N3, C1, Cl1,
 O2B, C7A, C5A, C25A, O1A, O4C, C12A, O3A, O2A, O3B, C34A, O4B, O1B, O4, C2A,
 C6, C31A, O4A, N1, C3A, C18, C33A, O1, C22, C8, C36, C4, N4, C11, C9A, C2, C3,
 C32, C20, C26A, C26, C8A, C28, C30A, C34, C1A, C29A, C6A, C27A, C10A, O6, O2C,
 O1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N3A)=Sof(C36)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(H8A)=
 Sof(C7A)=Sof(H7A)=Sof(C12A)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(N3)=Sof(C11)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=Sof(C8)=Sof(H8)=Sof(C7)=
 Sof(H7)=Sof(C12)=Sof(H12A)=Sof(H12B)=FVAR(1)
 Sof(O4)=Sof(C31A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C32A)=Sof(H32D)=
 Sof(H32E)=Sof(H32F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C3A)=Sof(C2A)=
 Sof(C1A)=Sof(C6A)=Sof(C5A)=Sof(C4A)=Sof(H4A)=Sof(C25A)=Sof(H25C)=Sof(H25D)=
 Sof(O5)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C30A)=
 Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(O6)=1-FVAR(2)
 Sof(O2)=Sof(O1)=Sof(O3)=Sof(C2)=Sof(C6)=Sof(C1)=Sof(C3)=Sof(C5)=Sof(C4)=
 Sof(H4)=Sof(C31)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C27)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=FVAR(2)
 Fixed Sof: O1A(0.333333) O4A(0.333333) O3A(0.333333) O2A(0.333333)
 O2B(0.333333) O3B(0.333333) O4B(0.333333) O1B(0.333333) O2C(0.333333)
 O3C(0.333333) O4C(0.333333) O1C(0.333333)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C12(H12A,H12B), C19(H19A,H19B), C25(H25A,H25B), C12A(H12C,
 H12D), C25A(H25C,H25D)
6.b Me refined with riding coordinates:
 C34A(H34D,H34E,H34F), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F)
6.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C8(H8), C7(H7), C4(H4), C24(H24), C18(H18), C15(H15),
 C17(H17), C23(H23), C21(H21), C16(H16), C22(H22), C10A(H10A), C9A(H9A),
 C8A(H8A), C7A(H7A), C4A(H4A)
6.d Fitted hexagon refined as free rotating group:
 N3(C11,C10,C9,C8,C7), N3A(C36,C10A,C9A,C8A,C7A), C3A(C2A,C1A,C6A,C5A,C4A)
6.e Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C26(H26A,H26B,H26C),
 C33A(H33D,H33E,H33F), C32A(H32D,H32E,H32F), C26A(H26D,H26E,H26F), C28A(H28D,
 H28E,H28F)
;
_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
Fe Fe 0.60890(2) 0.61666(3) 0.30292(2) 0.07344(16) Uani 1 1 d . . . . .
O2 O 0.69345(15) 0.54987(19) 0.32383(12) 0.0748(7) Uani 0.907(3) 1 d D . P A 1
O1 O 0.58701(14) 0.57471(17) 0.22437(11) 0.0792(7) Uani 0.907(3) 1 d D . P A 1
N1 N 0.51530(13) 0.68861(16) 0.27851(13) 0.0836(7) Uani 1 1 d . . . . .
N2 N 0.62745(14) 0.67244(17) 0.38998(11) 0.0846(7) Uani 1 1 d . . . . .
N4 N 0.65986(13) 0.72305(16) 0.29499(12) 0.0788(6) Uani 1 1 d . . . . .
O3 O 0.50658(15) 0.4650(2) 0.11688(14) 0.1060(10) Uani 0.907(3) 1 d D . P A 1
N3 N 0.5674(2) 0.5348(2) 0.3537(2) 0.0847(11) Uani 0.781(11) 1 d G . P A 1
C11 C 0.5940(3) 0.5457(2) 0.4160(2) 0.0987(14) Uani 0.781(11) 1 d G . P A 1
C10 C 0.5790(3) 0.4915(3) 0.4535(3) 0.135(2) Uani 0.781(11) 1 d G . P A 1
H10 H 0.596753 0.498785 0.495205 0.162 Uiso 0.781(11) 1 calc R U P A 1
C9 C 0.5373(3) 0.4264(3) 0.4287(3) 0.145(2) Uani 0.781(11) 1 d G . P A 1
H9 H 0.527250 0.390171 0.453812 0.174 Uiso 0.781(11) 1 calc R U P A 1
C8 C 0.5107(3) 0.4156(2) 0.3664(3) 0.129(2) Uani 0.781(11) 1 d G . P A 1
H8 H 0.482847 0.372023 0.349815 0.155 Uiso 0.781(11) 1 calc R U P A 1
C7 C 0.5257(2) 0.4698(2) 0.3289(3) 0.1027(16) Uani 0.781(11) 1 d G . P A 1
H7 H 0.507947 0.462491 0.287211 0.123 Uiso 0.781(11) 1 calc R U P A 1
C2 C 0.69364(16) 0.5068(2) 0.27683(15) 0.0670(8) Uani 0.907(3) 1 d D . P A 1
C14 C 0.51368(17) 0.7363(2) 0.32232(17) 0.0872(8) Uani 1 1 d . . . . .
C6 C 0.63179(17) 0.4869(2) 0.16694(14) 0.0718(7) Uani 0.907(3) 1 d D . P A 1
C1 C 0.63680(17) 0.5223(2) 0.22152(15) 0.0691(7) Uani 0.907(3) 1 d D . P A 1
C3 C 0.74412(17) 0.4501(2) 0.27849(16) 0.0710(7) Uani 0.907(3) 1 d D . P A 1
C5 C 0.68653(19) 0.4343(2) 0.16747(16) 0.0753(8) Uani 0.907(3) 1 d . . P A 1
C20 C 0.68875(17) 0.7643(2) 0.34609(16) 0.0888(8) Uani 1 1 d . . . . .
C4 C 0.73930(17) 0.4167(2) 0.22343(17) 0.0780(8) Uani 0.907(3) 1 d . . P A 1
H4 H 0.773986 0.379806 0.224057 0.094 Uiso 0.907(3) 1 calc R U P A 1
C24 C 0.65704(19) 0.7553(2) 0.24229(17) 0.0918(9) Uani 1 1 d . . . . .
H24 H 0.637094 0.726742 0.206832 0.110 Uiso 1 1 calc R U . . .
C31 C 0.80224(16) 0.4248(2) 0.33862(18) 0.0831(9) Uani 0.907(3) 1 d D . P A 1
C18 C 0.47089(18) 0.7016(2) 0.22155(19) 0.1029(11) Uani 1 1 d . . . . .
H18 H 0.472917 0.668541 0.191087 0.123 Uiso 1 1 calc R U . . .
C13 C 0.5608(2) 0.7171(2) 0.38534(17) 0.0993(10) Uani 1 1 d . . . . .
H13A H 0.532804 0.687103 0.404059 0.119 Uiso 1 1 calc R U . . .
H13B H 0.575101 0.765075 0.408008 0.119 Uiso 1 1 calc R U . . .
C12 C 0.6454(5) 0.6110(7) 0.4365(5) 0.101(2) Uani 0.781(11) 1 d . . P A 1
H12A H 0.643267 0.632053 0.473902 0.121 Uiso 0.781(11) 1 calc R U P A 1
H12B H 0.694378 0.592630 0.444327 0.121 Uiso 0.781(11) 1 calc R U P A 1
C19 C 0.6914(2) 0.7230(3) 0.40233(16) 0.1020(11) Uani 1 1 d . . . . .
H19A H 0.735157 0.691857 0.417387 0.122 Uiso 1 1 calc R U . . .
H19B H 0.692668 0.760622 0.433208 0.122 Uiso 1 1 calc R U . . .
C25 C 0.56589(19) 0.5092(2) 0.11389(15) 0.0852(9) Uani 0.907(3) 1 d D . P A 1
H25A H 0.556148 0.564249 0.115358 0.102 Uiso 0.907(3) 1 calc R U P A 1
H25B H 0.573644 0.498467 0.076371 0.102 Uiso 0.907(3) 1 calc R U P A 1
C15 C 0.4664(2) 0.7993(2) 0.3097(2) 0.1093(11) Uani 1 1 d . . . . .
H15 H 0.466252 0.832935 0.340398 0.131 Uiso 1 1 calc R U . . .
C17 C 0.4225(2) 0.7622(3) 0.2067(2) 0.1183(13) Uani 1 1 d . . . . .
H17 H 0.391695 0.769860 0.166927 0.142 Uiso 1 1 calc R U . . .
C27 C 0.6923(2) 0.3994(2) 0.10893(18) 0.0932(10) Uani 0.907(3) 1 d D . P A 1
C33 C 0.7650(2) 0.3956(3) 0.3821(2) 0.0983(12) Uani 0.907(3) 1 d D . P A 1
H33A H 0.738798 0.437631 0.391525 0.147 Uiso 0.907(3) 1 calc R U P A 1
H33B H 0.801017 0.376757 0.418598 0.147 Uiso 0.907(3) 1 calc R U P A 1
H33C H 0.731982 0.354435 0.363075 0.147 Uiso 0.907(3) 1 calc R U P A 1
C23 C 0.6824(2) 0.8285(3) 0.2390(2) 0.1107(12) Uani 1 1 d . . . . .
H23 H 0.679306 0.849611 0.201927 0.133 Uiso 1 1 calc R U . . .
C21 C 0.7156(2) 0.8377(3) 0.3457(2) 0.1151(12) Uani 1 1 d . . . . .
H21 H 0.735700 0.865585 0.381440 0.138 Uiso 1 1 calc R U . . .
C16 C 0.4206(2) 0.8110(3) 0.2520(3) 0.1210(14) Uani 1 1 d . . . . .
H16 H 0.387978 0.852156 0.243131 0.145 Uiso 1 1 calc R U . . .
C29 C 0.7045(3) 0.4653(3) 0.0696(2) 0.1131(14) Uani 0.907(3) 1 d D . P A 1
H29A H 0.668142 0.504625 0.063951 0.170 Uiso 0.907(3) 1 calc R U P A 1
H29B H 0.701257 0.444871 0.030917 0.170 Uiso 0.907(3) 1 calc R U P A 1
H29C H 0.751611 0.487597 0.089244 0.170 Uiso 0.907(3) 1 calc R U P A 1
C30 C 0.7578(3) 0.3438(4) 0.1228(3) 0.1214(17) Uani 0.907(3) 1 d D . P A 1
H30A H 0.801822 0.372081 0.142460 0.182 Uiso 0.907(3) 1 calc R U P A 1
H30B H 0.758696 0.322030 0.085689 0.182 Uiso 0.907(3) 1 calc R U P A 1
H30C H 0.753469 0.302796 0.148819 0.182 Uiso 0.907(3) 1 calc R U P A 1
C22 C 0.7123(3) 0.8696(3) 0.2908(3) 0.1245(14) Uani 1 1 d . . . . .
H22 H 0.730499 0.919141 0.289669 0.149 Uiso 1 1 calc R U . . .
C32 C 0.8512(2) 0.4938(3) 0.3676(2) 0.1198(16) Uani 0.907(3) 1 d D . P A 1
H32A H 0.872158 0.514150 0.339798 0.180 Uiso 0.907(3) 1 calc R U P A 1
H32B H 0.889066 0.476909 0.403855 0.180 Uiso 0.907(3) 1 calc R U P A 1
H32C H 0.823031 0.533449 0.377485 0.180 Uiso 0.907(3) 1 calc R U P A 1
C28 C 0.6248(3) 0.3518(3) 0.0739(2) 0.1126(14) Uani 0.907(3) 1 d D . P A 1
H28A H 0.620251 0.309021 0.098426 0.169 Uiso 0.907(3) 1 calc R U P A 1
H28B H 0.629241 0.332255 0.037367 0.169 Uiso 0.907(3) 1 calc R U P A 1
H28C H 0.582545 0.384143 0.064044 0.169 Uiso 0.907(3) 1 calc R U P A 1
C34 C 0.8510(2) 0.3594(3) 0.3308(2) 0.1239(16) Uani 0.907(3) 1 d D . P A 1
H34A H 0.821428 0.317096 0.309051 0.186 Uiso 0.907(3) 1 calc R U P A 1
H34B H 0.882104 0.341540 0.369893 0.186 Uiso 0.907(3) 1 calc R U P A 1
H34C H 0.879928 0.378503 0.308678 0.186 Uiso 0.907(3) 1 calc R U P A 1
C26 C 0.4413(3) 0.4878(5) 0.0749(3) 0.169(3) Uani 0.907(3) 1 d D . P A 1
H26A H 0.438891 0.472252 0.035288 0.253 Uiso 0.907(3) 1 calc R U P A 1
H26B H 0.436885 0.543270 0.076165 0.253 Uiso 0.907(3) 1 calc R U P A 1
H26C H 0.402462 0.463815 0.084079 0.253 Uiso 0.907(3) 1 calc R U P A 1
N3A N 0.5566(8) 0.5432(8) 0.3325(8) 0.0847(11) Uani 0.219(11) 1 d G . P A 2
C36 C 0.5805(10) 0.5411(10) 0.3953(8) 0.0987(14) Uani 0.219(11) 1 d G . P A 2
C10A C 0.5605(13) 0.4798(14) 0.4243(9) 0.135(2) Uani 0.219(11) 1 d G . P A 2
H10A H 0.576542 0.478421 0.466351 0.162 Uiso 0.219(11) 1 calc R U P A 2
C9A C 0.5166(13) 0.4207(11) 0.3906(12) 0.145(2) Uani 0.219(11) 1 d G . P A 2
H9A H 0.503258 0.379761 0.410033 0.174 Uiso 0.219(11) 1 calc R U P A 2
C8A C 0.4927(11) 0.4229(9) 0.3278(12) 0.129(2) Uani 0.219(11) 1 d G . P A 2
H8A H 0.463344 0.383322 0.305200 0.155 Uiso 0.219(11) 1 calc R U P A 2
C7A C 0.5127(9) 0.4841(10) 0.2987(9) 0.1027(16) Uani 0.219(11) 1 d G . P A 2
H7A H 0.496714 0.485541 0.256685 0.123 Uiso 0.219(11) 1 calc R U P A 2
C12A C 0.628(2) 0.602(3) 0.430(2) 0.099(5) Uani 0.219(11) 1 d . . P A 2
H12C H 0.677167 0.582604 0.448197 0.118 Uiso 0.219(11) 1 calc R U P A 2
H12D H 0.612188 0.618614 0.462896 0.118 Uiso 0.219(11) 1 calc R U P A 2
Cl1 Cl 0.58569(7) 0.74546(8) 0.55179(5) 0.1195(4) Uani 1 1 d . . . . .
O1A O 0.5417(11) 0.6842(10) 0.5132(9) 0.145(6) Uani 0.3333 1 d . . P B 1
O4A O 0.567(2) 0.7439(11) 0.6009(10) 0.178(7) Uani 0.3333 1 d . . P B 1
O3A O 0.6343(16) 0.6839(16) 0.5552(11) 0.194(8) Uani 0.3333 1 d . . P B 1
O2A O 0.5864(13) 0.8167(9) 0.5205(8) 0.190(7) Uani 0.3333 1 d . . P B 1
O2B O 0.5462(11) 0.7744(12) 0.5930(9) 0.132(5) Uani 0.3333 1 d . . P B 2
O3B O 0.6206(8) 0.7925(8) 0.5336(8) 0.112(4) Uani 0.3333 1 d . . P B 2
O4B O 0.6329(12) 0.6948(12) 0.5966(7) 0.157(6) Uani 0.3333 1 d . . P B 2
O1B O 0.5214(10) 0.7118(10) 0.5029(10) 0.100(4) Uani 0.3333 1 d . . P B 2
O4 O 0.5542(12) 0.5751(14) 0.2264(12) 0.071(5) Uani 0.093(3) 1 d D . P A 2
C31A C 0.5117(13) 0.4945(14) 0.1097(10) 0.095(7) Uani 0.093(3) 1 d D . P A 2
C33A C 0.499(2) 0.5778(16) 0.0828(15) 0.109(9) Uani 0.093(3) 1 d D . P A 2
H33D H 0.453122 0.579399 0.049658 0.164 Uiso 0.093(3) 1 calc R U P A 2
H33E H 0.537000 0.591539 0.068664 0.164 Uiso 0.093(3) 1 calc R U P A 2
H33F H 0.497612 0.613831 0.113457 0.164 Uiso 0.093(3) 1 calc R U P A 2
C32A C 0.4487(14) 0.4753(19) 0.1319(12) 0.085(7) Uani 0.093(3) 1 d D . P A 2
H32D H 0.457371 0.425835 0.151905 0.128 Uiso 0.093(3) 1 calc R U P A 2
H32E H 0.404042 0.473430 0.097852 0.128 Uiso 0.093(3) 1 calc R U P A 2
H32F H 0.445641 0.514724 0.159555 0.128 Uiso 0.093(3) 1 calc R U P A 2
C34A C 0.508(2) 0.4382(19) 0.0572(13) 0.111(9) Uani 0.093(3) 1 d D . P A 2
H34D H 0.462370 0.443734 0.024958 0.167 Uiso 0.093(3) 1 calc R U P A 2
H34E H 0.546572 0.450570 0.042527 0.167 Uiso 0.093(3) 1 calc R U P A 2
H34F H 0.513882 0.385695 0.071756 0.167 Uiso 0.093(3) 1 calc R U P A 2
C3A C 0.5853(11) 0.4869(13) 0.1623(8) 0.084(7) Uani 0.093(3) 1 d DG . P A 2
C2A C 0.6022(11) 0.5263(11) 0.2169(9) 0.056(5) Uani 0.093(3) 1 d DG . P A 2
C1A C 0.6699(12) 0.5167(14) 0.2618(8) 0.064(5) Uani 0.093(3) 1 d DG . P A 2
C6A C 0.7206(10) 0.4675(16) 0.2522(11) 0.088(7) Uani 0.093(3) 1 d DG . P A 2
C5A C 0.7036(13) 0.4280(14) 0.1976(12) 0.099(9) Uani 0.093(3) 1 d DG . P A 2
C4A C 0.6360(14) 0.4377(13) 0.1527(9) 0.085(7) Uani 0.093(3) 1 d G . P A 2
H4A H 0.624637 0.411264 0.116169 0.101 Uiso 0.093(3) 1 calc R U P A 2
C25A C 0.7802(19) 0.450(3) 0.3096(14) 0.100(8) Uani 0.093(3) 1 d D . P A 2
H25C H 0.818500 0.428002 0.297965 0.120 Uiso 0.093(3) 1 calc R U P A 2
H25D H 0.797960 0.500511 0.327268 0.120 Uiso 0.093(3) 1 calc R U P A 2
O5 O 0.7772(19) 0.404(2) 0.3574(15) 0.1060(10) Uani 0.093(3) 1 d D . P A 2
C26A C 0.810(3) 0.396(5) 0.4196(17) 0.169(3) Uani 0.093(3) 1 d D . P A 2
H26D H 0.855406 0.370332 0.428937 0.253 Uiso 0.093(3) 1 calc R U P A 2
H26E H 0.778768 0.366015 0.434694 0.253 Uiso 0.093(3) 1 calc R U P A 2
H26F H 0.817182 0.446538 0.438300 0.253 Uiso 0.093(3) 1 calc R U P A 2
C27A C 0.7605(15) 0.3725(17) 0.1849(14) 0.130(9) Uani 0.093(3) 1 d D . P A 2
C29A C 0.784(2) 0.306(2) 0.235(2) 0.131(11) Uani 0.093(3) 1 d D . P A 2
H29D H 0.742025 0.276962 0.233068 0.197 Uiso 0.093(3) 1 calc R U P A 2
H29E H 0.818453 0.272837 0.226892 0.197 Uiso 0.093(3) 1 calc R U P A 2
H29F H 0.805361 0.329606 0.273839 0.197 Uiso 0.093(3) 1 calc R U P A 2
C28A C 0.829(2) 0.421(2) 0.187(2) 0.142(12) Uani 0.093(3) 1 d D . P A 2
H28D H 0.814860 0.461615 0.157280 0.213 Uiso 0.093(3) 1 calc R U P A 2
H28E H 0.863603 0.387710 0.179067 0.213 Uiso 0.093(3) 1 calc R U P A 2
H28F H 0.851042 0.443909 0.226587 0.213 Uiso 0.093(3) 1 calc R U P A 2
C30A C 0.723(2) 0.335(3) 0.120(2) 0.147(13) Uani 0.093(3) 1 d D . P A 2
H30D H 0.681283 0.305373 0.120016 0.220 Uiso 0.093(3) 1 calc R U P A 2
H30E H 0.707869 0.374776 0.090311 0.220 Uiso 0.093(3) 1 calc R U P A 2
H30F H 0.756531 0.300739 0.111695 0.220 Uiso 0.093(3) 1 calc R U P A 2
O6 O 0.677(2) 0.562(2) 0.3109(13) 0.0748(7) Uani 0.093(3) 1 d D . P A 2
O2C O 0.5910(13) 0.7952(11) 0.5997(7) 0.167(6) Uani 0.3333 1 d . . P B 3
O3C O 0.5206(11) 0.7423(12) 0.5076(9) 0.141(7) Uani 0.3333 1 d . . P B 3
O4C O 0.6431(7) 0.7742(9) 0.5246(6) 0.117(4) Uani 0.3333 1 d . . P B 3
O1C O 0.6249(12) 0.6759(13) 0.5729(8) 0.130(5) Uani 0.3333 1 d . . P B 3


_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
Fe O2 1.940(2) . ?
Fe O1 1.894(3) . ?
Fe N1 2.127(2) . ?
Fe N2 2.181(3) . ?
Fe N4 2.130(3) . ?
Fe N3 2.190(4) . ?
Fe N3A 1.913(13) . ?
Fe O4 1.89(2) . ?
Fe C1A 2.49(2) . ?
Fe O6 1.59(3) . ?
O2 C2 1.337(4) . ?
O1 C1 1.353(4) . ?
N1 C14 1.331(4) . ?
N1 C18 1.339(5) . ?
N2 C13 1.494(4) . ?
N2 C12 1.475(11) . ?
N2 C19 1.474(4) . ?
N2 C12A 1.53(4) . ?
N4 C20 1.342(4) . ?
N4 C24 1.347(4) . ?
O3 C25 1.419(5) . ?
O3 C26 1.375(5) . ?
N3 C11 1.3900 . ?
N3 C7 1.3900 . ?
C11 C10 1.3900 . ?
C11 C12 1.477(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C7 1.3900 . ?
C7 H7 0.9300 . ?
C2 C1 1.414(4) . ?
C2 C3 1.386(5) . ?
C14 C13 1.487(5) . ?
C14 C15 1.392(5) . ?
C6 C1 1.399(5) . ?
C6 C5 1.406(5) . ?
C6 C25 1.501(4) . ?
C3 C4 1.395(5) . ?
C3 C31 1.539(5) . ?
C5 C4 1.396(5) . ?
C5 C27 1.549(5) . ?
C20 C19 1.493(5) . ?
C20 C21 1.372(5) . ?
C4 H4 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.369(5) . ?
C31 C33 1.544(5) . ?
C31 C32 1.531(5) . ?
C31 C34 1.534(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.373(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.359(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.372(6) . ?
C27 C29 1.540(6) . ?
C27 C30 1.547(6) . ?
C27 C28 1.533(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.356(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(7) . ?
C16 H16 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C22 H22 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N3A C36 1.3900 . ?
N3A C7A 1.3900 . ?
C36 C10A 1.3900 . ?
C36 C12A 1.46(4) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
Cl1 O1A 1.46(2) . ?
Cl1 O4A 1.339(19) . ?
Cl1 O3A 1.41(2) . ?
Cl1 O2A 1.435(13) . ?
Cl1 O2B 1.531(15) . ?
Cl1 O3B 1.235(15) . ?
Cl1 O4B 1.431(16) . ?
Cl1 O1B 1.497(19) . ?
Cl1 O2C 1.394(12) . ?
Cl1 O3C 1.338(18) . ?
Cl1 O4C 1.568(12) . ?
Cl1 O1C 1.42(2) . ?
O1A O3A 1.74(3) . ?
O4 C2A 1.343(17) . ?
C31A C33A 1.552(17) . ?
C31A C32A 1.547(17) . ?
C31A C34A 1.557(17) . ?
C31A C3A 1.546(17) . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C3A C2A 1.3900 . ?
C3A C4A 1.3900 . ?
C2A C1A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A O6 1.363(19) . ?
C6A C5A 1.3900 . ?
C6A C25A 1.48(2) . ?
C5A C4A 1.3900 . ?
C5A C27A 1.58(2) . ?
C4A H4A 0.9300 . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A O5 1.40(2) . ?
O5 C26A 1.39(2) . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A C29A 1.58(2) . ?
C27A C28A 1.58(2) . ?
C27A C30A 1.58(2) . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe N1 178.93(11) . . ?
O2 Fe N2 100.33(11) . . ?
O2 Fe N4 98.15(13) . . ?
O2 Fe N3 86.24(16) . . ?
O1 Fe O2 84.28(10) . . ?
O1 Fe N1 94.71(11) . . ?
O1 Fe N2 175.24(11) . . ?
O1 Fe N4 101.07(12) . . ?
O1 Fe N3 107.04(15) . . ?
N1 Fe N2 80.70(11) . . ?
N1 Fe N4 82.36(10) . . ?
N1 Fe N3 93.75(14) . . ?
N1 Fe C1A 142.3(4) . . ?
N2 Fe N3 74.68(14) . . ?
N2 Fe C1A 137.0(4) . . ?
N4 Fe N2 77.18(10) . . ?
N4 Fe N3 151.86(14) . . ?
N4 Fe C1A 104.6(6) . . ?
N3A Fe N1 87.4(5) . . ?
N3A Fe N2 83.0(6) . . ?
N3A Fe N4 158.9(6) . . ?
N3A Fe C1A 94.8(8) . . ?
O4 Fe N1 79.3(6) . . ?
O4 Fe N2 156.7(6) . . ?
O4 Fe N4 111.6(8) . . ?
O4 Fe N3A 84.3(10) . . ?
O4 Fe C1A 63.5(7) . . ?
O6 Fe N1 171.6(11) . . ?
O6 Fe N2 107.2(9) . . ?
O6 Fe N4 96.5(17) . . ?
O6 Fe N3A 96.2(18) . . ?
O6 Fe O4 93.4(11) . . ?
O6 Fe C1A 30.0(9) . . ?
C2 O2 Fe 111.86(19) . . ?
C1 O1 Fe 112.7(2) . . ?
C14 N1 Fe 114.0(2) . . ?
C14 N1 C18 119.5(3) . . ?
C18 N1 Fe 124.4(2) . . ?
C13 N2 Fe 108.0(2) . . ?
C13 N2 C12A 105.3(17) . . ?
C12 N2 Fe 107.7(5) . . ?
C12 N2 C13 113.3(6) . . ?
C19 N2 Fe 106.97(19) . . ?
C19 N2 C13 112.4(3) . . ?
C19 N2 C12 108.2(4) . . ?
C19 N2 C12A 121.5(13) . . ?
C12A N2 Fe 101.7(18) . . ?
C20 N4 Fe 116.0(2) . . ?
C20 N4 C24 118.7(3) . . ?
C24 N4 Fe 124.8(2) . . ?
C26 O3 C25 113.0(4) . . ?
C11 N3 Fe 114.87(17) . . ?
C11 N3 C7 120.0 . . ?
C7 N3 Fe 124.56(18) . . ?
N3 C11 C10 120.0 . . ?
N3 C11 C12 114.1(5) . . ?
C10 C11 C12 125.4(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
N3 C7 H7 120.0 . . ?
C8 C7 N3 120.0 . . ?
C8 C7 H7 120.0 . . ?
O2 C2 C1 115.4(3) . . ?
O2 C2 C3 125.5(3) . . ?
C3 C2 C1 119.1(3) . . ?
N1 C14 C13 117.7(3) . . ?
N1 C14 C15 120.9(4) . . ?
C15 C14 C13 121.4(4) . . ?
C1 C6 C5 118.1(3) . . ?
C1 C6 C25 114.5(3) . . ?
C5 C6 C25 127.4(3) . . ?
O1 C1 C2 115.6(3) . . ?
O1 C1 C6 121.5(3) . . ?
C6 C1 C2 122.9(3) . . ?
C2 C3 C4 117.0(3) . . ?
C2 C3 C31 121.2(3) . . ?
C4 C3 C31 121.8(3) . . ?
C6 C5 C27 122.8(3) . . ?
C4 C5 C6 117.4(3) . . ?
C4 C5 C27 119.7(3) . . ?
N4 C20 C19 114.8(3) . . ?
N4 C20 C21 121.5(4) . . ?
C21 C20 C19 123.7(4) . . ?
C3 C4 C5 125.2(3) . . ?
C3 C4 H4 117.4 . . ?
C5 C4 H4 117.4 . . ?
N4 C24 H24 118.8 . . ?
N4 C24 C23 122.4(4) . . ?
C23 C24 H24 118.8 . . ?
C3 C31 C33 109.4(3) . . ?
C32 C31 C3 109.8(3) . . ?
C32 C31 C33 109.1(4) . . ?
C32 C31 C34 107.5(3) . . ?
C34 C31 C3 113.0(3) . . ?
C34 C31 C33 108.0(4) . . ?
N1 C18 H18 118.9 . . ?
N1 C18 C17 122.1(4) . . ?
C17 C18 H18 118.9 . . ?
N2 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C14 C13 N2 114.1(3) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N2 C12 C11 110.2(6) . . ?
N2 C12 H12A 109.6 . . ?
N2 C12 H12B 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N2 C19 C20 110.4(3) . . ?
N2 C19 H19A 109.6 . . ?
N2 C19 H19B 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
O3 C25 C6 107.8(3) . . ?
O3 C25 H25A 110.1 . . ?
O3 C25 H25B 110.1 . . ?
C6 C25 H25A 110.1 . . ?
C6 C25 H25B 110.1 . . ?
H25A C25 H25B 108.5 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C18 C17 H17 120.8 . . ?
C16 C17 C18 118.3(4) . . ?
C16 C17 H17 120.8 . . ?
C29 C27 C5 109.4(3) . . ?
C29 C27 C30 106.6(4) . . ?
C30 C27 C5 111.8(3) . . ?
C28 C27 C5 111.4(3) . . ?
C28 C27 C29 111.1(4) . . ?
C28 C27 C30 106.5(4) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C23 H23 120.7 . . ?
C22 C23 C24 118.6(4) . . ?
C22 C23 H23 120.7 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.7(4) . . ?
C22 C21 H21 120.6 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
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 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C36 N3A Fe 112.6(8) . . ?
C36 N3A C7A 120.0 . . ?
C7A N3A Fe 125.5(9) . . ?
N3A C36 C10A 120.0 . . ?
N3A C36 C12A 120(2) . . ?
C10A C36 C12A 120(2) . . ?
C36 C10A H10A 120.0 . . ?
C36 C10A C9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
N3A C7A H7A 120.0 . . ?
C8A C7A N3A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
N2 C12A H12C 109.5 . . ?
N2 C12A H12D 109.5 . . ?
C36 C12A N2 111(3) . . ?
C36 C12A H12C 109.5 . . ?
C36 C12A H12D 109.5 . . ?
H12C C12A H12D 108.1 . . ?
O4A Cl1 O1A 103.9(15) . . ?
O4A Cl1 O3A 109.1(13) . . ?
O4A Cl1 O2A 121.4(12) . . ?
O3A Cl1 O1A 74.7(14) . . ?
O3A Cl1 O2A 122.6(14) . . ?
O2A Cl1 O1A 114.0(11) . . ?
O3B Cl1 O2B 118.7(12) . . ?
O3B Cl1 O4B 111.0(12) . . ?
O3B Cl1 O1B 114.2(11) . . ?
O4B Cl1 O2B 94.1(10) . . ?
O4B Cl1 O1B 119.1(12) . . ?
O1B Cl1 O2B 97.7(12) . . ?
O2C Cl1 O4C 106.4(10) . . ?
O2C Cl1 O1C 111.0(12) . . ?
O3C Cl1 O2C 115.7(13) . . ?
O3C Cl1 O4C 109.0(12) . . ?
O3C Cl1 O1C 119.5(13) . . ?
O1C Cl1 O4C 91.6(9) . . ?
Cl1 O1A O3A 51.4(11) . . ?
Cl1 O3A O1A 54.0(11) . . ?
C2A O4 Fe 101.6(16) . . ?
C33A C31A C34A 107.1(16) . . ?
C32A C31A C33A 107.4(17) . . ?
C32A C31A C34A 108.9(17) . . ?
C3A C31A C33A 112.4(16) . . ?
C3A C31A C32A 110.3(15) . . ?
C3A C31A C34A 110.6(16) . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C2A C3A C31A 123.6(15) . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A C31A 116.4(15) . . ?
O4 C2A C3A 120.7(18) . . ?
O4 C2A C1A 119.3(18) . . ?
C1A C2A C3A 120.0 . . ?
C2A C1A Fe 75.5(10) . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A Fe 164.1(10) . . ?
O6 C1A Fe 35.8(15) . . ?
O6 C1A C2A 111(2) . . ?
O6 C1A C6A 129(2) . . ?
C1A C6A C5A 120.0 . . ?
C1A C6A C25A 111(2) . . ?
C5A C6A C25A 127(2) . . ?
C6A C5A C27A 121.3(18) . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C27A 118.7(18) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C25A H25C 105.5 . . ?
C6A C25A H25D 105.5 . . ?
H25C C25A H25D 106.0 . . ?
O5 C25A C6A 127(3) . . ?
O5 C25A H25C 105.5 . . ?
O5 C25A H25D 105.5 . . ?
C26A O5 C25A 141(4) . . ?
O5 C26A H26D 109.5 . . ?
O5 C26A H26E 109.5 . . ?
O5 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C29A C27A C5A 109.4(16) . . ?
C28A C27A C5A 109.4(16) . . ?
C28A C27A C29A 109.6(17) . . ?
C28A C27A C30A 110.9(17) . . ?
C30A C27A C5A 108.1(17) . . ?
C30A C27A C29A 109.5(17) . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C1A O6 Fe 114(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe O2 C2 C1 4.6(4) . . . . ?
Fe O2 C2 C3 -175.6(3) . . . . ?
Fe O1 C1 C2 1.9(4) . . . . ?
Fe O1 C1 C6 -177.6(3) . . . . ?
Fe N1 C14 C13 -19.3(4) . . . . ?
Fe N1 C14 C15 164.2(3) . . . . ?
Fe N1 C18 C17 -163.5(3) . . . . ?
Fe N2 C13 C14 -21.0(4) . . . . ?
Fe N2 C12 C11 -46.5(9) . . . . ?
Fe N2 C19 C20 41.3(4) . . . . ?
Fe N2 C12A C36 -31(3) . . . . ?
Fe N4 C20 C19 9.7(4) . . . . ?
Fe N4 C20 C21 -172.4(3) . . . . ?
Fe N4 C24 C23 171.1(3) . . . . ?
Fe N3 C11 C10 -171.7(3) . . . . ?
Fe N3 C11 C12 0.2(6) . . . . ?
Fe N3 C7 C8 170.9(3) . . . . ?
Fe N3A C36 C10A -165.4(13) . . . . ?
Fe N3A C36 C12A 13(3) . . . . ?
Fe N3A C7A C8A 163.4(13) . . . . ?
Fe O4 C2A C3A -175.3(13) . . . . ?
Fe O4 C2A C1A 3(2) . . . . ?
Fe C1A C6A C5A -166(4) . . . . ?
Fe C1A C6A C25A 28(5) . . . . ?
O2 Fe O1 C1 0.4(3) . . . . ?
O2 C2 C1 O1 -4.4(5) . . . . ?
O2 C2 C1 C6 175.1(3) . . . . ?
O2 C2 C3 C4 -173.9(4) . . . . ?
O2 C2 C3 C31 6.7(5) . . . . ?
N1 Fe O1 C1 -179.2(2) . . . . ?
N1 Fe O4 C2A 171.5(17) . . . . ?
N1 C14 C13 N2 28.0(4) . . . . ?
N1 C14 C15 C16 1.2(6) . . . . ?
N1 C18 C17 C16 0.7(7) . . . . ?
N2 Fe O4 C2A -157.3(12) . . . . ?
N2 Fe O6 C1A 173(3) . . . . ?
N4 Fe O1 C1 97.7(2) . . . . ?
N4 Fe O4 C2A 94.2(16) . . . . ?
N4 Fe O6 C1A -108(3) . . . . ?
N4 C20 C19 N2 -35.0(5) . . . . ?
N4 C20 C21 C22 0.3(6) . . . . ?
N4 C24 C23 C22 0.8(6) . . . . ?
N3 Fe O1 C1 -83.8(3) . . . . ?
N3 C11 C10 C9 0.0 . . . . ?
N3 C11 C12 N2 30.9(10) . . . . ?
C11 N3 C7 C8 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C11 C12 N2 -157.6(5) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 N3 0.0 . . . . ?
C7 N3 C11 C10 0.0 . . . . ?
C7 N3 C11 C12 171.9(7) . . . . ?
C2 C3 C4 C5 -2.1(5) . . . . ?
C2 C3 C31 C33 57.7(5) . . . . ?
C2 C3 C31 C32 -62.1(4) . . . . ?
C2 C3 C31 C34 177.9(4) . . . . ?
C14 N1 C18 C17 -1.1(6) . . . . ?
C14 C15 C16 C17 -1.6(7) . . . . ?
C6 C5 C4 C3 -3.4(5) . . . . ?
C6 C5 C27 C29 61.8(5) . . . . ?
C6 C5 C27 C30 179.7(4) . . . . ?
C6 C5 C27 C28 -61.4(5) . . . . ?
C1 C2 C3 C4 5.9(5) . . . . ?
C1 C2 C3 C31 -173.4(3) . . . . ?
C1 C6 C5 C4 4.7(5) . . . . ?
C1 C6 C5 C27 -172.0(3) . . . . ?
C1 C6 C25 O3 -80.0(4) . . . . ?
C3 C2 C1 O1 175.7(3) . . . . ?
C3 C2 C1 C6 -4.7(5) . . . . ?
C5 C6 C1 O1 178.7(3) . . . . ?
C5 C6 C1 C2 -0.9(5) . . . . ?
C5 C6 C25 O3 98.6(4) . . . . ?
C20 N4 C24 C23 -0.1(5) . . . . ?
C20 C21 C22 C23 0.4(7) . . . . ?
C4 C3 C31 C33 -121.7(4) . . . . ?
C4 C3 C31 C32 118.6(4) . . . . ?
C4 C3 C31 C34 -1.4(5) . . . . ?
C4 C5 C27 C29 -114.9(4) . . . . ?
C4 C5 C27 C30 3.0(5) . . . . ?
C4 C5 C27 C28 121.9(4) . . . . ?
C24 N4 C20 C19 -178.4(3) . . . . ?
C24 N4 C20 C21 -0.4(5) . . . . ?
C24 C23 C22 C21 -0.9(7) . . . . ?
C31 C3 C4 C5 177.3(3) . . . . ?
C18 N1 C14 C13 176.5(3) . . . . ?
C18 N1 C14 C15 0.1(5) . . . . ?
C18 C17 C16 C15 0.6(7) . . . . ?
C13 N2 C12 C11 72.9(9) . . . . ?
C13 N2 C19 C20 -77.0(4) . . . . ?
C13 N2 C12A C36 81(3) . . . . ?
C13 C14 C15 C16 -175.1(4) . . . . ?
C12 N2 C13 C14 -140.2(5) . . . . ?
C12 N2 C19 C20 157.1(6) . . . . ?
C12 C11 C10 C9 -171.0(8) . . . . ?
C19 N2 C13 C14 96.7(4) . . . . ?
C19 N2 C12 C11 -161.8(7) . . . . ?
C19 N2 C12A C36 -149.5(19) . . . . ?
C19 C20 C21 C22 178.0(4) . . . . ?
C25 C6 C1 O1 -2.5(5) . . . . ?
C25 C6 C1 C2 177.9(3) . . . . ?
C25 C6 C5 C4 -173.9(3) . . . . ?
C25 C6 C5 C27 9.3(6) . . . . ?
C15 C14 C13 N2 -155.6(3) . . . . ?
C27 C5 C4 C3 173.4(3) . . . . ?
C21 C20 C19 N2 147.1(4) . . . . ?
C26 O3 C25 C6 172.1(5) . . . . ?
N3A Fe O4 C2A -100.1(17) . . . . ?
N3A Fe O6 C1A 89(3) . . . . ?
N3A C36 C10A C9A 0.0 . . . . ?
N3A C36 C12A N2 15(4) . . . . ?
C36 N3A C7A C8A 0.0 . . . . ?
C36 C10A C9A C8A 0.0 . . . . ?
C10A C36 C12A N2 -166.1(18) . . . . ?
C10A C9A C8A C7A 0.0 . . . . ?
C9A C8A C7A N3A 0.0 . . . . ?
C7A N3A C36 C10A 0.0 . . . . ?
C7A N3A C36 C12A 178(3) . . . . ?
C12A N2 C13 C14 -129.0(17) . . . . ?
C12A N2 C19 C20 157(2) . . . . ?
C12A C36 C10A C9A -178(3) . . . . ?
O4A Cl1 O1A O3A -106.4(15) . . . . ?
O4A Cl1 O3A O1A 99.7(18) . . . . ?
O2A Cl1 O1A O3A 119.3(14) . . . . ?
O2A Cl1 O3A O1A -109.0(15) . . . . ?
O4 Fe O6 C1A 4(3) . . . . ?
O4 C2A C1A Fe -2.6(17) . . . . ?
O4 C2A C1A C6A -179(2) . . . . ?
O4 C2A C1A O6 -1(3) . . . . ?
C31A C3A C2A O4 -1(3) . . . . ?
C31A C3A C2A C1A -180(2) . . . . ?
C31A C3A C4A C5A 179.6(19) . . . . ?
C33A C31A C3A C2A 64(2) . . . . ?
C33A C31A C3A C4A -115(2) . . . . ?
C32A C31A C3A C2A -55(2) . . . . ?
C32A C31A C3A C4A 125.1(18) . . . . ?
C34A C31A C3A C2A -175.9(18) . . . . ?
C34A C31A C3A C4A 5(2) . . . . ?
C3A C2A C1A Fe 176.1(13) . . . . ?
C3A C2A C1A C6A 0.0 . . . . ?
C3A C2A C1A O6 178(3) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C1A C6A C25A -166(3) . . . . ?
C2A C1A O6 Fe -3(4) . . . . ?
C1A Fe O4 C2A -1.9(12) . . . . ?
C1A C6A C5A C4A 0.0 . . . . ?
C1A C6A C5A C27A 179(2) . . . . ?
C1A C6A C25A O5 71(5) . . . . ?
C6A C1A O6 Fe 174.7(17) . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C6A C5A C27A C29A 59(2) . . . . ?
C6A C5A C27A C28A -62(3) . . . . ?
C6A C5A C27A C30A 178(2) . . . . ?
C6A C25A O5 C26A -152(6) . . . . ?
C5A C6A C25A O5 -94(5) . . . . ?
C4A C3A C2A O4 179(2) . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C4A C5A C27A C29A -122(2) . . . . ?
C4A C5A C27A C28A 118(2) . . . . ?
C4A C5A C27A C30A -3(3) . . . . ?
C25A C6A C5A C4A 163(3) . . . . ?
C25A C6A C5A C27A -18(3) . . . . ?
C27A C5A C4A C3A -179(2) . . . . ?
O6 Fe O4 C2A -4(2) . . . . ?
O6 C1A C6A C5A -178(3) . . . . ?
O6 C1A C6A C25A 17(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
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'I 2/a'
_symmetry_int_tables_number      15
_chemical_absolute_configuration .

