# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_neisc85
_database_code_depnum_ccdc_archive 'CCDC 2374621'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;

_vrf_PLAT605_neisc85             
;
PROBLEM: _G Largest Solvent Accessible VOID in the Structure .. 512 A**3 
RESPONSE: Reflection contributions from highly disordered solvent
in channels along [001] were fixed and added to the calculated
structure factors using the SQUEEZE routine of program Platon
(Spek, 2015), which determined there to be 125 electrons in 512
\%A^3^ treated this way. Because the exact identity and amount
of solvent were not known, no solvent was included in the atom
list or molecular formula. Thus all calculated quantities that
derive from the molecular formula (i.e., F(000), density,
molecular weight, etc.) are known to be incorrect.
;

_vrf_PLAT869_neisc85             
;
PROBLEM: _G ALERTS Related to the Use of SQUEEZE Suppressed! 
RESPONSE: Reflection contributions from highly disordered solvent
in channels along [001] were fixed and added to the calculated
structure factors using the SQUEEZE routine of program Platon
(Spek, 2015), which determined there to be 125 electrons in 512
\%A^3^ treated this way. Because the exact identity and amount
of solvent were not known, no solvent was included in the atom
list or molecular formula. Thus all calculated quantities that
derive from the molecular formula (i.e., F(000), density,
molecular weight, etc.) are known to be incorrect.
;

_audit_creation_date             2024-07-30
_audit_creation_method           
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H24 Fe N3'
_chemical_formula_sum            'C39 H24 Fe N3'
_chemical_formula_weight         590.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   15.0670(6)
_cell_length_b                   15.0670(6)
_cell_length_c                   15.2096(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2990.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4731
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7490
_cell_measurement_theta_min      3.3830
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.413
_exptl_absorpt_coefficient_mu    4.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple-black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9024
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         77.925
_diffrn_reflns_theta_min         3.387
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -93.00   0.50    1.19    --  -48.05-127.00 175.00   52
  2  ω     95.00 125.00   0.50    4.74    --  107.75  55.00 139.00   60
  3  ω    150.00 175.00   0.50    4.74    --  107.75  55.00 139.00   50
  4  ω     36.00  68.00   0.50    4.74    --  107.75 -55.00  -2.00   64
  5  ω   -120.00 -93.00   0.50    1.19    --  -48.05-125.00  60.00   54
  6  ω     -4.00  21.00   0.50    1.19    --  -48.05  19.00  90.00   50
  7  ω   -111.00 -68.00   0.50    1.19    --  -48.05-143.00   5.00   86
  8  ω    -44.00 -18.00   0.50    4.74    --  -86.25  45.00  90.00   52
  9  ω    108.00 159.00   0.50    4.74    --  107.75  30.00-180.00  102
 10  ω     36.00  62.00   0.50    4.74    --  107.75 -94.00 120.00   52
 11  ω     41.00  87.00   0.50    4.74    --  107.75 -94.00  60.00   92
 12  ω     79.00 104.00   0.50    4.74    --  107.75 -94.00 120.00   50
 13  ω     37.00 106.00   0.50    4.74    --  107.75-107.00  -7.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0286820000
_diffrn_orient_matrix_UB_12      -0.0987224000
_diffrn_orient_matrix_UB_13      0.0514238000
_diffrn_orient_matrix_UB_21      -0.0731083000
_diffrn_orient_matrix_UB_22      -0.0639658000
_diffrn_orient_matrix_UB_23      -0.0746577000
_diffrn_orient_matrix_UB_31      0.0883982000
_diffrn_orient_matrix_UB_32      -0.0064164000
_diffrn_orient_matrix_UB_33      -0.0450662000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1860
_reflns_number_total             2104
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.099
_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)+(0.0610P)²+1.0079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          
;
Reflection contributions from highly disordered solvent
in channels along [001] were fixed and added to the calculated
structure factors using the SQUEEZE routine of program Platon
(Spek, 2015), which determined there to be 125 electrons in 512
Å³ treated this way. Because the exact identity and amount
of solvent were not known, no solvent was included in the atom
list or molecular formula. Thus all calculated quantities that
derive from the molecular formula (i.e., F(000), density,
molecular weight, etc.) are known to be incorrect.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.666667 0.333333 0.54953(3) 0.02893(17) Uani 1 3 d S T P . .
N1 N 0.59653(11) 0.20415(12) 0.47289(9) 0.0312(3) Uani 1 1 d . . . . .
C1 C 0.63089(15) 0.17836(14) 0.40220(10) 0.0344(4) Uani 1 1 d . . . . .
H1 H 0.700021 0.221786 0.384684 0.041 Uiso 1 1 calc R U . . .
C2 C 0.56989(16) 0.09041(15) 0.35273(11) 0.0373(4) Uani 1 1 d . . . . .
H2 H 0.597733 0.074783 0.302993 0.045 Uiso 1 1 calc R U . . .
C3 C 0.46974(16) 0.02672(14) 0.37615(11) 0.0375(4) Uani 1 1 d . . . . .
H3 H 0.427504 -0.033017 0.342618 0.045 Uiso 1 1 calc R U . . .
C4 C 0.43008(14) 0.05079(14) 0.45051(11) 0.0350(4) Uani 1 1 d . . . . .
C5 C 0.32725(15) -0.01025(15) 0.48247(12) 0.0405(4) Uani 1 1 d . . . . .
H5 H 0.279856 -0.069671 0.450906 0.049 Uiso 1 1 calc R U . . .
C6 C 0.29701(15) 0.01598(15) 0.55725(12) 0.0412(4) Uani 1 1 d . . . . .
H6 H 0.228652 -0.026091 0.577277 0.049 Uiso 1 1 calc R U . . .
C7 C 0.36540(14) 0.10575(14) 0.60731(11) 0.0355(4) Uani 1 1 d . . . . .
C8 C 0.33829(15) 0.13411(16) 0.68697(11) 0.0386(4) Uani 1 1 d . . . . .
H8 H 0.271412 0.093485 0.710607 0.046 Uiso 1 1 calc R U . . .
C9 C 0.40955(16) 0.22114(16) 0.73014(12) 0.0379(4) Uani 1 1 d . . . . .
H9 H 0.391423 0.239254 0.784307 0.045 Uiso 1 1 calc R U . . .
C10 C 0.50890(15) 0.28410(15) 0.69586(11) 0.0343(4) Uani 1 1 d . . . . .
H10 H 0.555909 0.343795 0.727311 0.041 Uiso 1 1 calc R U . . .
C11 C 0.53961(15) 0.26074(14) 0.61699(11) 0.0315(4) Uani 1 1 d . . . . .
C12 C 0.46576(14) 0.16930(13) 0.57557(10) 0.0321(4) Uani 1 1 d . . . . .
C13 C 0.49708(14) 0.14005(13) 0.49770(11) 0.0318(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.0512(15) 2_655 ?
Fe1 N1 2.0512(15) 3_665 ?
Fe1 N1 2.0511(15) . ?
Fe1 C11 1.9545(19) . ?
Fe1 C11 1.9545(19) 3_665 ?
Fe1 C11 1.9545(19) 2_655 ?
N1 C1 1.333(2) . ?
N1 C13 1.369(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.396(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(2) . ?
C4 C5 1.435(3) . ?
C4 C13 1.409(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.356(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.441(3) . ?
C7 C8 1.411(3) . ?
C7 C12 1.410(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.412(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(2) . ?
C11 C12 1.414(2) . ?
C12 C13 1.424(2) . ?

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
N1 Fe1 N1 90.89(6) . 2_655 ?
N1 Fe1 N1 90.89(6) 2_655 3_665 ?
N1 Fe1 N1 90.89(6) . 3_665 ?
C11 Fe1 N1 91.77(7) 2_655 . ?
C11 Fe1 N1 91.77(7) 3_665 2_655 ?
C11 Fe1 N1 82.62(7) 3_665 3_665 ?
C11 Fe1 N1 173.02(6) 3_665 . ?
C11 Fe1 N1 173.02(7) 2_655 3_665 ?
C11 Fe1 N1 82.62(7) . . ?
C11 Fe1 N1 91.77(7) . 3_665 ?
C11 Fe1 N1 82.62(7) 2_655 2_655 ?
C11 Fe1 N1 173.02(6) . 2_655 ?
C11 Fe1 C11 94.97(7) 3_665 . ?
C11 Fe1 C11 94.97(7) 2_655 3_665 ?
C11 Fe1 C11 94.97(7) 2_655 . ?
C1 N1 Fe1 130.11(13) . . ?
C1 N1 C13 117.68(16) . . ?
C13 N1 Fe1 112.07(11) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.97(18) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.77(17) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.27(17) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 124.62(17) . . ?
C3 C4 C13 117.45(17) . . ?
C13 C4 C5 117.91(16) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.67(17) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.01(18) . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 123.94(17) . . ?
C12 C7 C6 118.50(16) . . ?
C12 C7 C8 117.56(16) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.46(17) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.59(17) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.53(18) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 Fe1 131.83(14) . . ?
C10 C11 C12 115.52(17) . . ?
C12 C11 Fe1 112.62(12) . . ?
C7 C12 C11 124.28(16) . . ?
C7 C12 C13 118.91(16) . . ?
C11 C12 C13 116.80(16) . . ?
N1 C13 C4 122.84(16) . . ?
N1 C13 C12 115.23(15) . . ?
C4 C13 C12 121.93(16) . . ?

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 N1 C1 C2 -174.55(13) . . . . ?
Fe1 N1 C13 C4 174.30(13) . . . . ?
Fe1 N1 C13 C12 -6.26(18) . . . . ?
Fe1 C11 C12 C7 -175.90(14) . . . . ?
Fe1 C11 C12 C13 5.28(19) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
C1 N1 C13 C4 -1.8(2) . . . . ?
C1 N1 C13 C12 177.64(15) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C3 C4 C5 -179.07(18) . . . . ?
C2 C3 C4 C13 -0.5(3) . . . . ?
C3 C4 C5 C6 176.61(18) . . . . ?
C3 C4 C13 N1 1.7(2) . . . . ?
C3 C4 C13 C12 -177.71(16) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C4 C13 N1 -179.64(16) . . . . ?
C5 C4 C13 C12 1.0(3) . . . . ?
C5 C6 C7 C8 -177.82(18) . . . . ?
C5 C6 C7 C12 1.9(3) . . . . ?
C6 C7 C8 C9 179.58(18) . . . . ?
C6 C7 C12 C11 178.41(17) . . . . ?
C6 C7 C12 C13 -2.8(2) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C7 C12 C13 N1 -178.03(15) . . . . ?
C7 C12 C13 C4 1.4(3) . . . . ?
C8 C7 C12 C11 -1.9(3) . . . . ?
C8 C7 C12 C13 176.92(16) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 Fe1 176.72(14) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C10 C11 C12 C7 2.6(3) . . . . ?
C10 C11 C12 C13 -176.20(15) . . . . ?
C11 C12 C13 N1 0.9(2) . . . . ?
C11 C12 C13 C4 -179.69(15) . . . . ?
C12 C7 C8 C9 -0.1(3) . . . . ?
C13 N1 C1 C2 0.7(3) . . . . ?
C13 C4 C5 C6 -1.9(3) . . . . ?

_olex2_submission_original_sample_id neisc85
_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 1.697
_oxdiff_exptl_absorpt_empirical_full_min 0.648
####################################################################### 
# 
# 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_neiar11
_database_code_depnum_ccdc_archive 'CCDC 2374637'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;

_vrf_PLAT301_neiar11             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 48% 
RESPONSE: Part of the cryptand-222 complexant is modeled as
disordered over two positions (0.630(6):0.370(6)).
;

_vrf_PLAT860_neiar11             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 162 
RESPONSE: Analogous bond lengths and angles among the disordered
chains were restrained to be similar. Anisotropic displacement
parameters for proximal atoms were restrained to be similar.
;

_audit_creation_date             2022-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H24 Fe N3, C18 H36 K N2 O6, 2(C4 H8 O)'
_chemical_formula_sum            'C59 H76 Fe K N5 O8'
_chemical_formula_weight         1078.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9303(2)
_cell_length_b                   13.4933(2)
_cell_length_c                   15.5169(2)
_cell_angle_alpha                91.8400(10)
_cell_angle_beta                 90.5310(10)
_cell_angle_gamma                93.0570(10)
_cell_volume                     2701.86(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37120
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.6690
_cell_measurement_theta_min      3.2920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange-black
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            91029
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.614
_diffrn_reflns_theta_min         3.282
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -51.00   0.50    0.72    --  -47.29-158.00 -97.00  138
  2  ω   -108.00 -30.00   0.50    0.72    --  -47.29 158.00 -63.00  156
  3  ω    -84.00  -9.00   0.50    0.72    --  -47.29 119.00 142.00  150
  4  ω     73.00 120.00   0.50    0.72    --   47.29 158.00 -63.00   94
  5  ω     30.00  92.00   0.50    0.72    --   47.29-119.00  56.00  124
  6  ω     51.00 115.00   0.50    0.72    --   47.29-158.00 -97.00  128
  7  ω    -16.00  28.00   0.50    0.72    --  -47.29  19.00-150.00   88
  8  ω    -16.00  28.00   0.50    0.72    --  -47.29  19.00  90.00   88
  9  ω    -16.00  28.00   0.50    0.72    --  -47.29  19.00-120.00   88
 10  ω    -16.00  28.00   0.50    0.72    --  -47.29  19.00 120.00   88
 11  ω    -16.00  28.00   0.50    0.72    --  -47.29  19.00   0.00   88
 12  ω    -16.00  28.00   0.50    0.72    --  -47.29  19.00 -30.00   88
 13  ω   -120.00 -73.00   0.50    0.72    --  -47.29-125.00  90.00   94
 14  ω   -120.00 -73.00   0.50    0.72    --  -47.29-125.00-150.00   94
 15  ω     25.00 120.00   0.50    0.72    --   47.29  77.00 -60.00  190
 16  ω     25.00 120.00   0.50    0.72    --   47.29  77.00-120.00  190
 17  ω     25.00 120.00   0.50    0.72    --   47.29  77.00   0.00  190
 18  ω     32.00 120.00   0.50    0.72    --   47.29  57.00-150.00  176
 19  ω     25.00 120.00   0.50    0.72    --   47.29  77.00 120.00  190
 20  ω     25.00 120.00   0.50    0.72    --   47.29  77.00-180.00  190
 21  ω     32.00 120.00   0.50    0.72    --   47.29  57.00 -30.00  176
 22  ω     35.00 120.00   0.50    0.72    --   47.29  38.00  90.00  170
 23  ω     35.00 120.00   0.50    0.72    --   47.29  38.00-180.00  170
 24  ω     35.00 120.00   0.50    0.72    --   47.29  38.00 -60.00  170
 25  ω     25.00 120.00   0.50    0.72    --   47.29  77.00 -30.00  190
 26  ω     25.00 120.00   0.50    0.72    --   47.29  77.00  60.00  190
 27  ω    -84.00 -19.00   0.50    2.90    --  -91.75 119.00 142.00  130
 28  ω   -109.00 -30.00   0.50    2.90    --  -91.75 158.00 -63.00  158
 29  ω   -163.00 -77.00   0.50    2.90    --  -91.75-119.00  56.00  172
 30  ω   -163.00 -79.00   0.50    2.90    --  -91.75 -45.00 120.00  168
 31  ω    -65.00 -19.00   0.50    2.90    --  -91.75  61.00 -60.00   92
 32  ω   -163.00-119.00   0.50    2.90    --  -91.75 -75.00 -77.20   88
 33  ω   -163.00 -69.00   0.50    2.90    --  -91.75 -76.00  96.33  188
 34  ω   -163.00 -69.00   0.50    2.90    --  -91.75 -77.00   0.00  188
 35  ω   -163.00 -69.00   0.50    2.90    --  -91.75 -77.00-120.00  188
 36  ω     99.00 178.00   0.50    2.90    --  113.25 119.00 142.00  158
 37  ω     73.00 160.00   0.50    2.90    --  113.25 158.00 -63.00  174
 38  ω     51.00 135.00   0.50    2.90    --  113.25-158.00 -97.00  168
 39  ω     42.00 110.00   0.50    2.90    --  113.25-119.00  56.00  136
 40  ω     42.00  79.00   0.50    2.90    --  113.25 -61.00  30.00   74
 41  ω     42.00 111.00   0.50    2.90    --  113.25-125.00 150.00  138
 42  ω     42.00 111.00   0.50    2.90    --  113.25-125.00-120.00  138
 43  ω     95.00 178.00   0.50    2.90    --  113.25 125.00  90.00  166
 44  ω    100.00 178.00   0.50    2.90    --  113.25  15.00 -30.00  156
 45  ω    101.00 178.00   0.50    2.90    --  113.25  30.00-120.00  154
 46  ω     97.00 178.00   0.50    2.90    --  113.25  61.00  30.00  162
 47  ω    101.00 178.00   0.50    2.90    --  113.25  45.00  60.00  154
 48  ω     42.00 106.00   0.50    2.90    --  113.25 -94.00 -90.00  128
 49  ω     42.00 111.00   0.50    2.90    --  113.25-125.00  90.00  138
 50  ω     42.00 106.00   0.50    2.90    --  113.25 -94.00-120.00  128
 51  ω     42.00  79.00   0.50    2.90    --  113.25 -61.00-150.00   74
 52  ω     97.00 178.00   0.50    2.90    --  113.25  61.00 -60.00  162
 53  ω     97.00 178.00   0.50    2.90    --  113.25  61.00   0.00  162
 54  ω     42.00  79.00   0.50    2.90    --  113.25 -61.00 120.00   74
 55  ω    100.00 178.00   0.50    2.90    --  113.25  15.00 120.00  156
 56  ω    100.00 178.00   0.50    2.90    --  113.25  15.00-180.00  156
 57  ω     42.00 111.00   0.50    2.90    --  113.25-125.00-180.00  138
 58  ω     42.00 106.00   0.50    2.90    --  113.25 -94.00  90.00  128
 59  ω     42.00 106.00   0.50    2.90    --  113.25 -94.00  30.00  128
 60  ω     42.00 106.00   0.50    2.90    --  113.25 -94.00-150.00  128
 61  ω     42.00 106.00   0.50    2.90    --  113.25 -94.00 -60.00  128
 62  ω     42.00 111.00   0.50    2.90    --  113.25-125.00  30.00  138
 63  ω     42.00  79.00   0.50    2.90    --  113.25 -61.00  60.00   74
 64  ω     42.00 106.00   0.50    2.90    --  113.25 -94.00 120.00  128
 65  ω    101.00 178.00   0.50    2.90    --  113.25  45.00 -90.00  154
 66  ω     95.00 178.00   0.50    2.90    --  113.25 125.00 -60.00  166
 67  ω     42.00 106.00   0.50    2.90    --  113.25 -94.00 -30.00  128
 68  ω     42.00 106.00   0.50    2.90    --  113.25 -95.00 136.57  128
 69  ω     42.00 111.00   0.50    2.90    --  113.25-125.00 120.00  138
 70  ω    101.00 178.00   0.50    2.90    --  113.25  45.00-180.00  154
 71  ω     42.00  79.00   0.50    2.90    --  113.25 -61.00-120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1166866000
_diffrn_orient_matrix_UB_12      -0.0083956000
_diffrn_orient_matrix_UB_13      -0.0158818000
_diffrn_orient_matrix_UB_21      0.0180771000
_diffrn_orient_matrix_UB_22      -0.0129739000
_diffrn_orient_matrix_UB_23      0.0971670000
_diffrn_orient_matrix_UB_31      -0.0171742000
_diffrn_orient_matrix_UB_32      -0.1133477000
_diffrn_orient_matrix_UB_33      -0.0132191000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10296
_reflns_number_total             11619
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         11619
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.078
_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)+(0.0940P)²+1.3682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1603
_refine_special_details          
;
Part of the cryptand-222 complexant is modeled as disordered
over two positions (0.630(6):0.370(6)). Analogous bond lengths
and angles among the disordered chains were restrained to be
similar. Anisotropic displacement parameters for proximal atoms
were restrained to be similar.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N4-C46 \\sim N4-C46' \\sim N5-C39 \\sim N5'-C39' \\sim N5-C45 \\sim N5'-C45
 with sigma of 0.02
 C44-O4 \\sim C44'-O4 \\sim C38-O2 \\sim C38'-O2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.2A
4. Same fragment restrains
{N5, C39, C38} sigma for 1-2: 0.02, 1-3: 0.04
{N5', C39', C38'} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N5', C45', C44'}
{C46, C47, O5, C48, C49, O6, C50, C51, C45, C44} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C46', C47', O5', C48', C49', O6', C50', C51', O7, C52}
5. Others
 Sof(N5')=Sof(C45')=Sof(H45A)=Sof(H45B)=Sof(C44')=Sof(H44A)=Sof(H44B)=
 Sof(C39')=Sof(H39C)=Sof(H39D)=Sof(C38')=Sof(H38C)=Sof(H38D)=Sof(C46')=
 Sof(H46C)=Sof(H46D)=Sof(C47')=Sof(H47C)=Sof(H47D)=Sof(O5')=Sof(C48')=Sof(H48C)=
 Sof(H48D)=Sof(C49')=Sof(H49C)=Sof(H49D)=Sof(O6')=Sof(C50')=Sof(H50C)=Sof(H50D)=
 Sof(C51')=Sof(H51C)=Sof(H51D)=1-FVAR(1)
 Sof(N5)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C46)=
 Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(O5)=Sof(C48)=Sof(H48A)=
 Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(O6)=Sof(C50)=Sof(H50A)=Sof(H50B)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C45)=Sof(H45C)=Sof(H45D)=Sof(C44)=Sof(H44C)=
 Sof(H44D)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,
 H39B), C38(H38A,H38B), C45'(H45A,H45B), C44'(H44A,H44B), C39'(H39C,H39D),
 C38'(H38C,H38D), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,
 H43B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
 C50(H50A,H50B), C51(H51A,H51B), C45(H45C,H45D), C44(H44C,H44D), C46'(H46C,
 H46D), C47'(H47C,H47D), C48'(H48C,H48D), C49'(H49C,H49D), C50'(H50C,H50D),
 C51'(H51C,H51D), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33640(3) 0.84053(2) 0.65925(2) 0.03210(11) Uani 1 1 d . . . . .
N1 N 0.36159(16) 0.79579(15) 0.53881(13) 0.0373(4) Uani 1 1 d . . . . .
N2 N 0.48500(16) 0.88412(14) 0.67731(13) 0.0356(4) Uani 1 1 d . . . . .
N3 N 0.29556(18) 0.97544(15) 0.62575(12) 0.0397(5) Uani 1 1 d . . . . .
C1 C 0.36191(17) 0.70217(17) 0.68120(15) 0.0327(4) Uani 1 1 d . . . . .
C2 C 0.35980(18) 0.65006(17) 0.75879(16) 0.0356(5) Uani 1 1 d . . . . .
H2 H 0.346359 0.685479 0.811036 0.043 Uiso 1 1 calc R U . . .
C3 C 0.37645(17) 0.54969(18) 0.76209(17) 0.0380(5) Uani 1 1 d . . . . .
H3 H 0.373147 0.517766 0.815751 0.046 Uiso 1 1 calc R U . . .
C4 C 0.39811(18) 0.49507(17) 0.68687(18) 0.0394(5) Uani 1 1 d . . . . .
H4 H 0.409187 0.426134 0.688836 0.047 Uiso 1 1 calc R U . . .
C5 C 0.40311(17) 0.54330(17) 0.60960(16) 0.0358(5) Uani 1 1 d . . . . .
H5 H 0.418572 0.507369 0.558082 0.043 Uiso 1 1 calc R U . . .
C6 C 0.38558(17) 0.64450(17) 0.60667(15) 0.0337(5) Uani 1 1 d . . . . .
C7 C 0.38728(18) 0.69897(17) 0.52687(15) 0.0361(5) Uani 1 1 d . . . . .
C8 C 0.4122(2) 0.66122(19) 0.44555(17) 0.0414(5) Uani 1 1 d . . . . .
H8 H 0.429583 0.593921 0.438727 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4119(2) 0.7206(2) 0.37481(18) 0.0494(6) Uani 1 1 d . . . . .
H9 H 0.428783 0.694941 0.319267 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3862(3) 0.8190(2) 0.38680(18) 0.0512(7) Uani 1 1 d . . . . .
H10 H 0.385867 0.862038 0.339558 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3612(2) 0.85285(19) 0.46844(16) 0.0445(6) Uani 1 1 d . . . . .
H11 H 0.342820 0.919791 0.475760 0.053 Uiso 1 1 calc R U . . .
C12 C 0.33242(17) 0.87204(15) 0.78241(14) 0.0298(4) Uani 1 1 d . . . . .
C13 C 0.24835(18) 0.86283(16) 0.83814(15) 0.0335(4) Uani 1 1 d . . . . .
H13 H 0.182096 0.842912 0.814633 0.040 Uiso 1 1 calc R U . . .
C14 C 0.25772(19) 0.88151(17) 0.92593(15) 0.0352(5) Uani 1 1 d . . . . .
H14 H 0.198404 0.874872 0.961378 0.042 Uiso 1 1 calc R U . . .
C15 C 0.35380(19) 0.91006(18) 0.96272(15) 0.0373(5) Uani 1 1 d . . . . .
H15 H 0.360516 0.922573 1.023165 0.045 Uiso 1 1 calc R U . . .
C16 C 0.43903(19) 0.91993(17) 0.91037(15) 0.0358(5) Uani 1 1 d . . . . .
H16 H 0.505129 0.938818 0.934691 0.043 Uiso 1 1 calc R U . . .
C17 C 0.42800(17) 0.90208(15) 0.82134(14) 0.0316(4) Uani 1 1 d . . . . .
C18 C 0.51378(18) 0.91074(15) 0.76099(14) 0.0326(4) Uani 1 1 d . . . . .
C19 C 0.61534(19) 0.94200(17) 0.78270(17) 0.0382(5) Uani 1 1 d . . . . .
H19 H 0.632685 0.961591 0.840614 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6915(2) 0.94465(18) 0.71992(18) 0.0416(5) Uani 1 1 d . . . . .
H20 H 0.761118 0.965241 0.734336 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6634(2) 0.91649(18) 0.63568(17) 0.0421(5) Uani 1 1 d . . . . .
H21 H 0.713829 0.917065 0.591524 0.050 Uiso 1 1 calc R U . . .
C22 C 0.56164(19) 0.88771(17) 0.61684(16) 0.0377(5) Uani 1 1 d . . . . .
H22 H 0.543609 0.869357 0.558794 0.045 Uiso 1 1 calc R U . . .
C23 C 0.18622(19) 0.81188(18) 0.64841(14) 0.0374(5) Uani 1 1 d . . . . .
C24 C 0.12625(19) 0.7248(2) 0.66417(16) 0.0408(5) Uani 1 1 d . . . . .
H24 H 0.160398 0.668458 0.682615 0.049 Uiso 1 1 calc R U . . .
C25 C 0.0193(2) 0.7171(2) 0.65407(18) 0.0482(6) Uani 1 1 d . . . . .
H25 H -0.018251 0.656964 0.666625 0.058 Uiso 1 1 calc R U . . .
C26 C -0.0334(2) 0.7990(3) 0.6251(2) 0.0592(9) Uani 1 1 d . . . . .
H26 H -0.106420 0.794241 0.617093 0.071 Uiso 1 1 calc R U . . .
C27 C 0.0225(2) 0.8856(2) 0.60855(19) 0.0551(8) Uani 1 1 d . . . . .
H27 H -0.012368 0.941096 0.589150 0.066 Uiso 1 1 calc R U . . .
C28 C 0.1301(2) 0.8930(2) 0.61995(16) 0.0436(6) Uani 1 1 d . . . . .
C29 C 0.1924(2) 0.9842(2) 0.60810(15) 0.0442(6) Uani 1 1 d . . . . .
C30 C 0.1558(3) 1.0756(2) 0.58319(17) 0.0545(8) Uani 1 1 d . . . . .
H30 H 0.084140 1.080560 0.571046 0.065 Uiso 1 1 calc R U . . .
C31 C 0.2223(3) 1.1574(2) 0.57626(18) 0.0589(9) Uani 1 1 d . . . . .
H31 H 0.197529 1.218962 0.559275 0.071 Uiso 1 1 calc R U . . .
C32 C 0.3268(3) 1.1486(2) 0.59455(17) 0.0535(7) Uani 1 1 d . . . . .
H32 H 0.374738 1.204099 0.590487 0.064 Uiso 1 1 calc R U . . .
C33 C 0.3596(2) 1.05769(19) 0.61877(16) 0.0443(6) Uani 1 1 d . . . . .
H33 H 0.431147 1.052458 0.631246 0.053 Uiso 1 1 calc R U . . .
K1 K 0.17092(3) 0.51164(4) 0.22737(3) 0.03903(13) Uani 1 1 d . . . . .
O1 O 0.27762(12) 0.35987(12) 0.30520(10) 0.0354(3) Uani 1 1 d . . . . .
O2 O 0.20280(13) 0.51329(13) 0.40756(11) 0.0403(4) Uani 1 1 d D . . . .
O3 O 0.31125(14) 0.58978(13) 0.10456(12) 0.0441(4) Uani 1 1 d . . . . .
O4 O 0.17458(18) 0.71604(15) 0.19025(14) 0.0580(5) Uani 1 1 d D . . . .
N4 N 0.28374(17) 0.37205(16) 0.11362(14) 0.0424(5) Uani 1 1 d D . . . .
C34 C 0.3223(3) 0.2932(2) 0.16664(18) 0.0515(7) Uani 1 1 d . . . . .
H34A H 0.378815 0.261421 0.135349 0.062 Uiso 1 1 calc R U . . .
H34B H 0.265613 0.241947 0.173779 0.062 Uiso 1 1 calc R U . . .
C35 C 0.3619(2) 0.32796(19) 0.25428(17) 0.0425(5) Uani 1 1 d . . . . .
H35A H 0.395320 0.273164 0.282767 0.051 Uiso 1 1 calc R U . . .
H35B H 0.414253 0.383577 0.248658 0.051 Uiso 1 1 calc R U . . .
C36 C 0.30977(18) 0.37707(17) 0.39245(15) 0.0355(5) Uani 1 1 d . . . . .
H36A H 0.372266 0.422801 0.395153 0.043 Uiso 1 1 calc R U . . .
H36B H 0.327538 0.313656 0.417764 0.043 Uiso 1 1 calc R U . . .
C37 C 0.22480(18) 0.42127(18) 0.44259(16) 0.0377(5) Uani 1 1 d . . . . .
H37A H 0.162099 0.375811 0.439729 0.045 Uiso 1 1 calc R U . . .
H37B H 0.246143 0.431257 0.503828 0.045 Uiso 1 1 calc R U . . .
N5 N 0.0493(5) 0.6421(4) 0.3353(5) 0.0393(12) Uani 0.630(6) 1 d D U P A 1
C39 C 0.1038(5) 0.6561(5) 0.4196(5) 0.0434(14) Uani 0.630(6) 1 d D U P A 1
H39A H 0.059430 0.693499 0.459365 0.052 Uiso 0.630(6) 1 calc R U P A 1
H39B H 0.168134 0.697652 0.411325 0.052 Uiso 0.630(6) 1 calc R U P A 1
C38 C 0.1315(6) 0.5629(6) 0.4619(6) 0.044(2) Uani 0.630(6) 1 d D U P A 1
H38A H 0.163653 0.579010 0.519169 0.053 Uiso 0.630(6) 1 calc R U P A 1
H38B H 0.068465 0.519406 0.470109 0.053 Uiso 0.630(6) 1 calc R U P A 1
N5' N 0.0744(8) 0.6674(7) 0.3487(7) 0.0366(19) Uani 0.370(6) 1 d D U P A 2
C45' C 0.0749(9) 0.7642(8) 0.3076(9) 0.052(2) Uani 0.370(6) 1 d D U P A 2
H45A H 0.062144 0.816045 0.352187 0.062 Uiso 0.370(6) 1 calc R U P A 2
H45B H 0.017108 0.762852 0.265238 0.062 Uiso 0.370(6) 1 calc R U P A 2
C44' C 0.1745(10) 0.7926(10) 0.2621(9) 0.049(3) Uani 0.370(6) 1 d D U P A 2
H44A H 0.173575 0.860494 0.239839 0.059 Uiso 0.370(6) 1 calc R U P A 2
H44B H 0.235406 0.788411 0.300756 0.059 Uiso 0.370(6) 1 calc R U P A 2
C39' C 0.1350(9) 0.6804(9) 0.4297(8) 0.039(2) Uani 0.370(6) 1 d D U P A 2
H39C H 0.096466 0.720546 0.471720 0.047 Uiso 0.370(6) 1 calc R U P A 2
H39D H 0.201557 0.717114 0.418213 0.047 Uiso 0.370(6) 1 calc R U P A 2
C38' C 0.1567(11) 0.5816(10) 0.4684(10) 0.046(3) Uani 0.370(6) 1 d D U P A 2
H38C H 0.203918 0.593641 0.518684 0.055 Uiso 0.370(6) 1 calc R U P A 2
H38D H 0.090955 0.550503 0.489400 0.055 Uiso 0.370(6) 1 calc R U P A 2
C40 C 0.3719(2) 0.4285(2) 0.07658(19) 0.0465(6) Uani 1 1 d . . . . .
H40A H 0.403456 0.386569 0.031522 0.056 Uiso 1 1 calc R U . . .
H40B H 0.424825 0.443597 0.122352 0.056 Uiso 1 1 calc R U . . .
C41 C 0.3436(2) 0.5239(2) 0.03779(18) 0.0482(6) Uani 1 1 d . . . . .
H41A H 0.404192 0.554388 0.008000 0.058 Uiso 1 1 calc R U . . .
H41B H 0.286981 0.510798 -0.005066 0.058 Uiso 1 1 calc R U . . .
C42 C 0.2830(3) 0.6820(2) 0.0712(2) 0.0590(8) Uani 1 1 d . . . . .
H42A H 0.220531 0.671224 0.033970 0.071 Uiso 1 1 calc R U . . .
H42B H 0.339951 0.710239 0.035742 0.071 Uiso 1 1 calc R U . . .
C43 C 0.2617(3) 0.7526(2) 0.1442(2) 0.0626(9) Uani 1 1 d . . . . .
H43A H 0.322773 0.760357 0.183241 0.075 Uiso 1 1 calc R U . . .
H43B H 0.248195 0.818583 0.121632 0.075 Uiso 1 1 calc R U . . .
C46 C 0.2240(5) 0.3217(8) 0.0411(6) 0.0436(17) Uani 0.630(6) 1 d D U P A 1
H46A H 0.259613 0.262564 0.020017 0.052 Uiso 0.630(6) 1 calc R U P A 1
H46B H 0.217999 0.367328 -0.007122 0.052 Uiso 0.630(6) 1 calc R U P A 1
C47 C 0.1179(5) 0.2910(5) 0.0738(5) 0.0496(15) Uani 0.630(6) 1 d D U P A 1
H47A H 0.078537 0.251508 0.028420 0.060 Uiso 0.630(6) 1 calc R U P A 1
H47B H 0.124659 0.249075 0.124581 0.060 Uiso 0.630(6) 1 calc R U P A 1
O5 O 0.0639(3) 0.3764(5) 0.0971(3) 0.0446(12) Uani 0.630(6) 1 d D U P A 1
C48 C -0.0401(3) 0.3486(5) 0.1193(3) 0.0547(14) Uani 0.630(6) 1 d D U P A 1
H48A H -0.040725 0.302305 0.167537 0.066 Uiso 0.630(6) 1 calc R U P A 1
H48B H -0.076552 0.314815 0.069312 0.066 Uiso 0.630(6) 1 calc R U P A 1
C49 C -0.0935(4) 0.4407(6) 0.1454(4) 0.0532(13) Uani 0.630(6) 1 d D U P A 1
H49A H -0.087804 0.489161 0.098921 0.064 Uiso 0.630(6) 1 calc R U P A 1
H49B H -0.167890 0.424076 0.155197 0.064 Uiso 0.630(6) 1 calc R U P A 1
O6 O -0.0461(3) 0.4830(4) 0.2230(3) 0.0431(9) Uani 0.630(6) 1 d D U P A 1
C50 C -0.1053(4) 0.5583(5) 0.2617(4) 0.0470(12) Uani 0.630(6) 1 d D U P A 1
H50A H -0.176404 0.531248 0.272782 0.056 Uiso 0.630(6) 1 calc R U P A 1
H50B H -0.109808 0.614159 0.222252 0.056 Uiso 0.630(6) 1 calc R U P A 1
C51 C -0.0541(5) 0.5949(5) 0.3455(4) 0.0427(13) Uani 0.630(6) 1 d D U P A 1
H51A H -0.098674 0.643085 0.374240 0.051 Uiso 0.630(6) 1 calc R U P A 1
H51B H -0.048992 0.537987 0.383803 0.051 Uiso 0.630(6) 1 calc R U P A 1
C45 C 0.0423(5) 0.7392(5) 0.2970(5) 0.0488(15) Uani 0.630(6) 1 d D U P A 1
H45C H 0.020869 0.787526 0.341892 0.059 Uiso 0.630(6) 1 calc R U P A 1
H45D H -0.012005 0.734316 0.251445 0.059 Uiso 0.630(6) 1 calc R U P A 1
C44 C 0.1407(5) 0.7769(6) 0.2593(6) 0.0472(16) Uani 0.630(6) 1 d D U P A 1
H44C H 0.131772 0.844465 0.238311 0.057 Uiso 0.630(6) 1 calc R U P A 1
H44D H 0.194906 0.782045 0.304909 0.057 Uiso 0.630(6) 1 calc R U P A 1
C46' C 0.1997(9) 0.3367(15) 0.0517(10) 0.046(3) Uani 0.370(6) 1 d D U P A 2
H46C H 0.218419 0.271011 0.028244 0.055 Uiso 0.370(6) 1 calc R U P A 2
H46D H 0.202559 0.382372 0.002957 0.055 Uiso 0.370(6) 1 calc R U P A 2
C47' C 0.0882(9) 0.3259(10) 0.0785(7) 0.047(2) Uani 0.370(6) 1 d D U P A 2
H47C H 0.045876 0.294430 0.030613 0.056 Uiso 0.370(6) 1 calc R U P A 2
H47D H 0.082186 0.282342 0.128591 0.056 Uiso 0.370(6) 1 calc R U P A 2
O5' O 0.0506(6) 0.4197(7) 0.1008(6) 0.0424(17) Uani 0.370(6) 1 d D U P A 2
C48' C -0.0575(6) 0.4127(9) 0.1147(6) 0.053(2) Uani 0.370(6) 1 d D U P A 2
H48C H -0.074611 0.358848 0.154888 0.063 Uiso 0.370(6) 1 calc R U P A 2
H48D H -0.094419 0.396597 0.059450 0.063 Uiso 0.370(6) 1 calc R U P A 2
C49' C -0.0914(6) 0.5098(9) 0.1520(5) 0.054(2) Uani 0.370(6) 1 d D U P A 2
H49C H -0.071680 0.564050 0.112972 0.065 Uiso 0.370(6) 1 calc R U P A 2
H49D H -0.167705 0.506784 0.157894 0.065 Uiso 0.370(6) 1 calc R U P A 2
O6' O -0.0439(6) 0.5292(7) 0.2340(5) 0.0446(16) Uani 0.370(6) 1 d D U P A 2
C50' C -0.0933(8) 0.6022(10) 0.2853(8) 0.057(2) Uani 0.370(6) 1 d D U P A 2
H50C H -0.163572 0.576463 0.300952 0.069 Uiso 0.370(6) 1 calc R U P A 2
H50D H -0.100296 0.662853 0.251952 0.069 Uiso 0.370(6) 1 calc R U P A 2
C51' C -0.0308(9) 0.6265(10) 0.3648(8) 0.051(2) Uani 0.370(6) 1 d D U P A 2
H51C H -0.067313 0.675189 0.400780 0.061 Uiso 0.370(6) 1 calc R U P A 2
H51D H -0.026226 0.565528 0.398112 0.061 Uiso 0.370(6) 1 calc R U P A 2
O7 O 0.6527(2) 0.67965(16) 0.14162(18) 0.0734(7) Uani 1 1 d D . . . .
C52 C 0.5551(3) 0.7190(3) 0.1367(3) 0.0812(12) Uani 1 1 d D . . . .
H52A H 0.506036 0.680107 0.172712 0.097 Uiso 1 1 calc R U . . .
H52B H 0.529476 0.713239 0.076331 0.097 Uiso 1 1 calc R U . . .
C53 C 0.5587(3) 0.8220(3) 0.1656(3) 0.0779(11) Uani 1 1 d . . . . .
H53A H 0.536956 0.828832 0.226438 0.093 Uiso 1 1 calc R U . . .
H53B H 0.513961 0.861209 0.129228 0.093 Uiso 1 1 calc R U . . .
C54 C 0.6730(3) 0.8544(2) 0.1557(3) 0.0689(9) Uani 1 1 d . . . . .
H54A H 0.687666 0.877429 0.096929 0.083 Uiso 1 1 calc R U . . .
H54B H 0.695049 0.907477 0.198504 0.083 Uiso 1 1 calc R U . . .
C55 C 0.7239(3) 0.7593(3) 0.1726(2) 0.0685(9) Uani 1 1 d . . . . .
H55A H 0.790424 0.757146 0.141682 0.082 Uiso 1 1 calc R U . . .
H55B H 0.737685 0.753595 0.235073 0.082 Uiso 1 1 calc R U . . .
O8 O 0.0567(3) 0.9121(3) 0.0757(2) 0.0976(10) Uani 1 1 d . . . . .
C56 C -0.0374(3) 0.8880(4) 0.1212(3) 0.0930(15) Uani 1 1 d . . . . .
H56A H -0.034987 0.822451 0.147875 0.112 Uiso 1 1 calc R U . . .
H56B H -0.098503 0.887463 0.082205 0.112 Uiso 1 1 calc R U . . .
C57 C -0.0402(4) 0.9694(4) 0.1881(3) 0.1037(19) Uani 1 1 d . . . . .
H57A H -0.008881 0.948742 0.242680 0.124 Uiso 1 1 calc R U . . .
H57B H -0.112650 0.985920 0.199291 0.124 Uiso 1 1 calc R U . . .
C58 C 0.0203(4) 1.0583(4) 0.1545(3) 0.0869(12) Uani 1 1 d . . . . .
H58A H -0.023585 1.099126 0.118777 0.104 Uiso 1 1 calc R U . . .
H58B H 0.052705 1.100274 0.201934 0.104 Uiso 1 1 calc R U . . .
C59 C 0.0994(3) 1.0086(4) 0.1018(3) 0.0850(12) Uani 1 1 d . . . . .
H59A H 0.116542 1.047889 0.050523 0.102 Uiso 1 1 calc R U . . .
H59B H 0.163479 1.002822 0.136181 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.981(2) . ?
Fe1 N2 1.994(2) . ?
Fe1 N3 2.005(2) . ?
Fe1 C1 1.953(2) . ?
Fe1 C12 1.946(2) . ?
Fe1 C23 1.964(3) . ?
N1 C7 1.372(3) . ?
N1 C11 1.356(3) . ?
N2 C18 1.378(3) . ?
N2 C22 1.371(3) . ?
N3 C29 1.372(4) . ?
N3 C33 1.357(4) . ?
C1 C2 1.413(3) . ?
C1 C6 1.418(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(3) . ?
C6 C7 1.460(3) . ?
C7 C8 1.392(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(3) . ?
C12 C17 1.405(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(3) . ?
C17 C18 1.461(3) . ?
C18 C19 1.393(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(4) . ?
C23 C28 1.425(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.412(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(4) . ?
C28 C29 1.452(4) . ?
C29 C30 1.408(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(3) . ?
C33 H33 0.9500 . ?
K1 O1 2.8257(16) . ?
K1 O2 2.8216(18) . ?
K1 O3 2.8329(18) . ?
K1 O4 2.834(2) . ?
K1 N4 2.986(2) . ?
K1 N5 2.921(7) . ?
K1 N5' 3.097(12) . ?
K1 O5 2.961(5) . ?
K1 O6 2.812(4) . ?
K1 O5' 2.720(10) . ?
K1 O6' 2.803(7) . ?
O1 C35 1.429(3) . ?
O1 C36 1.421(3) . ?
O2 C37 1.413(3) . ?
O2 C38 1.433(7) . ?
O2 C38' 1.453(13) . ?
O3 C41 1.424(3) . ?
O3 C42 1.427(3) . ?
O4 C44' 1.496(11) . ?
O4 C43 1.414(4) . ?
O4 C44 1.416(8) . ?
N4 C34 1.471(3) . ?
N4 C40 1.470(3) . ?
N4 C46 1.484(7) . ?
N4 C46' 1.493(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.501(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.491(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N5 C39 1.482(7) . ?
N5 C51 1.461(7) . ?
N5 C45 1.464(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.496(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
N5' C45' 1.472(11) . ?
N5' C39' 1.475(10) . ?
N5' C51' 1.467(13) . ?
C45' H45A 0.9900 . ?
C45' H45B 0.9900 . ?
C45' C44' 1.512(12) . ?
C44' H44A 0.9900 . ?
C44' H44B 0.9900 . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C39' C38' 1.518(12) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.500(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.495(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.509(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 O5 1.417(7) . ?
O5 C48 1.426(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.499(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 O6 1.434(7) . ?
O6 C50 1.426(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.510(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 C44 1.478(7) . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C46' C47' 1.505(12) . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
C47' O5' 1.415(12) . ?
O5' C48' 1.414(10) . ?
C48' H48C 0.9900 . ?
C48' H48D 0.9900 . ?
C48' C49' 1.504(13) . ?
C49' H49C 0.9900 . ?
C49' H49D 0.9900 . ?
C49' O6' 1.417(9) . ?
O6' C50' 1.427(10) . ?
C50' H50C 0.9900 . ?
C50' H50D 0.9900 . ?
C50' C51' 1.487(12) . ?
C51' H51C 0.9900 . ?
C51' H51D 0.9900 . ?
O7 C52 1.396(5) . ?
O7 C55 1.445(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.445(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.529(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.502(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O8 C56 1.440(5) . ?
O8 C59 1.432(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.490(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.507(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.488(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 91.86(9) . . ?
N1 Fe1 N3 93.71(8) . . ?
N2 Fe1 N3 93.67(9) . . ?
C1 Fe1 N1 81.97(9) . . ?
C1 Fe1 N2 92.71(8) . . ?
C1 Fe1 N3 172.41(9) . . ?
C1 Fe1 C23 92.42(10) . . ?
C12 Fe1 N1 170.16(8) . . ?
C12 Fe1 N2 81.53(9) . . ?
C12 Fe1 N3 93.98(8) . . ?
C12 Fe1 C1 91.02(9) . . ?
C12 Fe1 C23 94.24(9) . . ?
C23 Fe1 N1 92.95(9) . . ?
C23 Fe1 N2 173.41(8) . . ?
C23 Fe1 N3 81.54(10) . . ?
C7 N1 Fe1 116.22(16) . . ?
C11 N1 Fe1 126.27(16) . . ?
C11 N1 C7 117.4(2) . . ?
C18 N2 Fe1 115.66(15) . . ?
C22 N2 Fe1 127.52(17) . . ?
C22 N2 C18 116.8(2) . . ?
C29 N3 Fe1 115.98(18) . . ?
C33 N3 Fe1 126.51(18) . . ?
C33 N3 C29 117.5(2) . . ?
C2 C1 Fe1 130.69(17) . . ?
C2 C1 C6 114.9(2) . . ?
C6 C1 Fe1 114.44(16) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 123.0(2) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 114.42(19) . . ?
C5 C6 C1 122.4(2) . . ?
C5 C6 C7 123.1(2) . . ?
N1 C7 C6 112.9(2) . . ?
N1 C7 C8 121.1(2) . . ?
C8 C7 C6 126.1(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.4(2) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.6 . . ?
N1 C11 C10 123.6(2) . . ?
N1 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C13 C12 Fe1 128.54(17) . . ?
C13 C12 C17 115.7(2) . . ?
C17 C12 Fe1 115.61(16) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.7(2) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C18 114.0(2) . . ?
C16 C17 C12 122.3(2) . . ?
C16 C17 C18 123.7(2) . . ?
N2 C18 C17 113.1(2) . . ?
N2 C18 C19 121.6(2) . . ?
C19 C18 C17 125.3(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.4(2) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(2) . . ?
C22 C21 H21 120.3 . . ?
N2 C22 C21 123.6(2) . . ?
N2 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
C24 C23 Fe1 130.29(17) . . ?
C24 C23 C28 115.4(2) . . ?
C28 C23 Fe1 114.3(2) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 C23 123.1(2) . . ?
C25 C24 H24 118.5 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C29 114.9(2) . . ?
C27 C28 C23 121.9(3) . . ?
C27 C28 C29 123.1(2) . . ?
N3 C29 C28 113.2(2) . . ?
N3 C29 C30 120.5(3) . . ?
C30 C29 C28 126.3(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.7(3) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.7(3) . . ?
C33 C32 H32 120.6 . . ?
N3 C33 C32 123.8(3) . . ?
N3 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
O1 K1 O3 104.46(5) . . ?
O1 K1 O4 145.69(6) . . ?
O1 K1 N4 61.71(5) . . ?
O1 K1 N5 119.10(13) . . ?
O1 K1 N5' 117.3(2) . . ?
O1 K1 O5 94.46(12) . . ?
O2 K1 O1 59.17(5) . . ?
O2 K1 O3 126.15(6) . . ?
O2 K1 O4 103.28(6) . . ?
O2 K1 N4 119.87(6) . . ?
O2 K1 N5 61.65(13) . . ?
O2 K1 N5' 58.32(19) . . ?
O2 K1 O5 136.00(11) . . ?
O3 K1 O4 59.94(6) . . ?
O3 K1 N4 60.82(6) . . ?
O3 K1 N5 121.13(12) . . ?
O3 K1 N5' 115.4(2) . . ?
O3 K1 O5 92.47(10) . . ?
O4 K1 N4 119.67(6) . . ?
O4 K1 N5 61.76(13) . . ?
O4 K1 N5' 57.7(2) . . ?
O4 K1 O5 115.30(13) . . ?
N4 K1 N5' 174.44(18) . . ?
N5 K1 N4 176.65(12) . . ?
N5 K1 O5 119.35(13) . . ?
O5 K1 N4 57.37(11) . . ?
O6 K1 O1 115.31(10) . . ?
O6 K1 O2 98.96(10) . . ?
O6 K1 O3 131.18(10) . . ?
O6 K1 O4 95.49(11) . . ?
O6 K1 N4 115.15(11) . . ?
O6 K1 N5 61.51(13) . . ?
O6 K1 O5 58.59(12) . . ?
O5' K1 O1 105.83(18) . . ?
O5' K1 O2 141.08(19) . . ?
O5' K1 O3 91.37(19) . . ?
O5' K1 O4 104.94(19) . . ?
O5' K1 N4 66.15(18) . . ?
O5' K1 N5' 118.8(2) . . ?
O5' K1 O6' 61.5(2) . . ?
O6' K1 O1 124.51(17) . . ?
O6' K1 O2 95.84(15) . . ?
O6' K1 O3 128.03(16) . . ?
O6' K1 O4 83.84(18) . . ?
O6' K1 N4 126.71(17) . . ?
O6' K1 N5' 58.7(2) . . ?
C35 O1 K1 112.49(13) . . ?
C36 O1 K1 116.95(13) . . ?
C36 O1 C35 110.37(17) . . ?
C37 O2 K1 115.85(14) . . ?
C37 O2 C38 109.7(4) . . ?
C37 O2 C38' 113.9(6) . . ?
C38 O2 K1 118.7(4) . . ?
C38' O2 K1 124.5(6) . . ?
C41 O3 K1 117.55(14) . . ?
C41 O3 C42 111.4(2) . . ?
C42 O3 K1 113.83(16) . . ?
C44' O4 K1 120.1(6) . . ?
C43 O4 K1 115.71(16) . . ?
C43 O4 C44' 99.6(5) . . ?
C43 O4 C44 116.8(4) . . ?
C44 O4 K1 113.6(4) . . ?
C34 N4 K1 108.57(16) . . ?
C34 N4 C46 106.6(5) . . ?
C34 N4 C46' 113.7(8) . . ?
C40 N4 K1 107.67(15) . . ?
C40 N4 C34 109.4(2) . . ?
C40 N4 C46 107.5(4) . . ?
C40 N4 C46' 115.9(8) . . ?
C46 N4 K1 117.0(3) . . ?
C46' N4 K1 101.0(5) . . ?
N4 C34 H34A 108.6 . . ?
N4 C34 H34B 108.6 . . ?
N4 C34 C35 114.5(2) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
O1 C35 C34 109.4(2) . . ?
O1 C35 H35A 109.8 . . ?
O1 C35 H35B 109.8 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
O1 C36 H36A 109.7 . . ?
O1 C36 H36B 109.7 . . ?
O1 C36 C37 109.71(18) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
O2 C37 C36 109.05(19) . . ?
O2 C37 H37A 109.9 . . ?
O2 C37 H37B 109.9 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C39 N5 K1 107.3(4) . . ?
C51 N5 K1 108.7(4) . . ?
C51 N5 C39 111.0(5) . . ?
C51 N5 C45 110.4(5) . . ?
C45 N5 K1 110.9(5) . . ?
C45 N5 C39 108.5(5) . . ?
N5 C39 H39A 108.4 . . ?
N5 C39 H39B 108.4 . . ?
N5 C39 C38 115.5(6) . . ?
H39A C39 H39B 107.5 . . ?
C38 C39 H39A 108.4 . . ?
C38 C39 H39B 108.4 . . ?
O2 C38 C39 108.2(6) . . ?
O2 C38 H38A 110.1 . . ?
O2 C38 H38B 110.1 . . ?
C39 C38 H38A 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C45' N5' K1 110.2(8) . . ?
C45' N5' C39' 107.9(8) . . ?
C39' N5' K1 110.3(7) . . ?
C51' N5' K1 104.9(6) . . ?
C51' N5' C45' 112.4(9) . . ?
C51' N5' C39' 111.1(9) . . ?
N5' C45' H45A 108.7 . . ?
N5' C45' H45B 108.7 . . ?
N5' C45' C44' 114.3(10) . . ?
H45A C45' H45B 107.6 . . ?
C44' C45' H45A 108.7 . . ?
C44' C45' H45B 108.7 . . ?
O4 C44' C45' 101.9(9) . . ?
O4 C44' H44A 111.4 . . ?
O4 C44' H44B 111.4 . . ?
C45' C44' H44A 111.4 . . ?
C45' C44' H44B 111.4 . . ?
H44A C44' H44B 109.3 . . ?
N5' C39' H39C 109.2 . . ?
N5' C39' H39D 109.2 . . ?
N5' C39' C38' 111.9(9) . . ?
H39C C39' H39D 107.9 . . ?
C38' C39' H39C 109.2 . . ?
C38' C39' H39D 109.2 . . ?
O2 C38' C39' 113.0(11) . . ?
O2 C38' H38C 109.0 . . ?
O2 C38' H38D 109.0 . . ?
C39' C38' H38C 109.0 . . ?
C39' C38' H38D 109.0 . . ?
H38C C38' H38D 107.8 . . ?
N4 C40 H40A 108.8 . . ?
N4 C40 H40B 108.8 . . ?
N4 C40 C41 113.8(2) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
O3 C41 C40 109.0(2) . . ?
O3 C41 H41A 109.9 . . ?
O3 C41 H41B 109.9 . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
O3 C42 H42A 109.8 . . ?
O3 C42 H42B 109.8 . . ?
O3 C42 C43 109.4(2) . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
O4 C43 C42 109.6(3) . . ?
O4 C43 H43A 109.7 . . ?
O4 C43 H43B 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
N4 C46 H46A 110.1 . . ?
N4 C46 H46B 110.1 . . ?
N4 C46 C47 107.9(6) . . ?
H46A C46 H46B 108.4 . . ?
C47 C46 H46A 110.1 . . ?
C47 C46 H46B 110.1 . . ?
C46 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
O5 C47 C46 109.9(6) . . ?
O5 C47 H47A 109.7 . . ?
O5 C47 H47B 109.7 . . ?
C47 O5 K1 114.8(4) . . ?
C47 O5 C48 110.2(5) . . ?
C48 O5 K1 113.2(3) . . ?
O5 C48 H48A 110.0 . . ?
O5 C48 H48B 110.0 . . ?
O5 C48 C49 108.5(5) . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
C48 C49 H49A 109.9 . . ?
C48 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
O6 C49 C48 109.1(4) . . ?
O6 C49 H49A 109.9 . . ?
O6 C49 H49B 109.9 . . ?
C49 O6 K1 117.7(3) . . ?
C50 O6 K1 117.9(3) . . ?
C50 O6 C49 112.4(4) . . ?
O6 C50 H50A 109.8 . . ?
O6 C50 H50B 109.8 . . ?
O6 C50 C51 109.4(4) . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
N5 C51 C50 114.0(5) . . ?
N5 C51 H51A 108.8 . . ?
N5 C51 H51B 108.8 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
N5 C45 H45C 108.9 . . ?
N5 C45 H45D 108.9 . . ?
N5 C45 C44 113.3(6) . . ?
H45C C45 H45D 107.7 . . ?
C44 C45 H45C 108.9 . . ?
C44 C45 H45D 108.9 . . ?
O4 C44 C45 113.3(5) . . ?
O4 C44 H44C 108.9 . . ?
O4 C44 H44D 108.9 . . ?
C45 C44 H44C 108.9 . . ?
C45 C44 H44D 108.9 . . ?
H44C C44 H44D 107.7 . . ?
N4 C46' H46C 106.9 . . ?
N4 C46' H46D 106.9 . . ?
N4 C46' C47' 121.8(10) . . ?
H46C C46' H46D 106.7 . . ?
C47' C46' H46C 106.9 . . ?
C47' C46' H46D 106.9 . . ?
C46' C47' H47C 109.6 . . ?
C46' C47' H47D 109.6 . . ?
H47C C47' H47D 108.1 . . ?
O5' C47' C46' 110.5(10) . . ?
O5' C47' H47C 109.6 . . ?
O5' C47' H47D 109.6 . . ?
C47' O5' K1 110.2(7) . . ?
C47' O5' C48' 111.2(9) . . ?
C48' O5' K1 117.0(6) . . ?
O5' C48' H48C 109.8 . . ?
O5' C48' H48D 109.8 . . ?
O5' C48' C49' 109.5(7) . . ?
H48C C48' H48D 108.2 . . ?
C49' C48' H48C 109.8 . . ?
C49' C48' H48D 109.8 . . ?
C48' C49' H49C 109.7 . . ?
C48' C49' H49D 109.7 . . ?
H49C C49' H49D 108.2 . . ?
O6' C49' C48' 109.6(7) . . ?
O6' C49' H49C 109.7 . . ?
O6' C49' H49D 109.7 . . ?
C49' O6' K1 111.6(5) . . ?
C49' O6' C50' 113.6(7) . . ?
C50' O6' K1 124.3(5) . . ?
O6' C50' H50C 109.8 . . ?
O6' C50' H50D 109.8 . . ?
O6' C50' C51' 109.6(8) . . ?
H50C C50' H50D 108.2 . . ?
C51' C50' H50C 109.8 . . ?
C51' C50' H50D 109.8 . . ?
N5' C51' C50' 114.2(10) . . ?
N5' C51' H51C 108.7 . . ?
N5' C51' H51D 108.7 . . ?
C50' C51' H51C 108.7 . . ?
C50' C51' H51D 108.7 . . ?
H51C C51' H51D 107.6 . . ?
C52 O7 C55 106.8(3) . . ?
O7 C52 H52A 109.3 . . ?
O7 C52 H52B 109.3 . . ?
O7 C52 C53 111.4(4) . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C52 C53 H53A 111.2 . . ?
C52 C53 H53B 111.2 . . ?
C52 C53 C54 102.8(3) . . ?
H53A C53 H53B 109.1 . . ?
C54 C53 H53A 111.2 . . ?
C54 C53 H53B 111.2 . . ?
C53 C54 H54A 111.5 . . ?
C53 C54 H54B 111.5 . . ?
H54A C54 H54B 109.4 . . ?
C55 C54 C53 101.2(3) . . ?
C55 C54 H54A 111.5 . . ?
C55 C54 H54B 111.5 . . ?
O7 C55 C54 106.5(3) . . ?
O7 C55 H55A 110.4 . . ?
O7 C55 H55B 110.4 . . ?
C54 C55 H55A 110.4 . . ?
C54 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?
C59 O8 C56 111.0(3) . . ?
O8 C56 H56A 111.1 . . ?
O8 C56 H56B 111.1 . . ?
O8 C56 C57 103.1(4) . . ?
H56A C56 H56B 109.1 . . ?
C57 C56 H56A 111.1 . . ?
C57 C56 H56B 111.1 . . ?
C56 C57 H57A 110.2 . . ?
C56 C57 H57B 110.2 . . ?
C56 C57 C58 107.5(4) . . ?
H57A C57 H57B 108.5 . . ?
C58 C57 H57A 110.2 . . ?
C58 C57 H57B 110.2 . . ?
C57 C58 H58A 111.6 . . ?
C57 C58 H58B 111.6 . . ?
H58A C58 H58B 109.4 . . ?
C59 C58 C57 100.7(4) . . ?
C59 C58 H58A 111.6 . . ?
C59 C58 H58B 111.6 . . ?
O8 C59 C58 107.7(4) . . ?
O8 C59 H59A 110.2 . . ?
O8 C59 H59B 110.2 . . ?
C58 C59 H59A 110.2 . . ?
C58 C59 H59B 110.2 . . ?
H59A C59 H59B 108.5 . . ?

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 N1 C7 C6 3.2(3) . . . . ?
Fe1 N1 C7 C8 -176.44(19) . . . . ?
Fe1 N1 C11 C10 175.5(2) . . . . ?
Fe1 N2 C18 C17 -0.2(2) . . . . ?
Fe1 N2 C18 C19 179.59(17) . . . . ?
Fe1 N2 C22 C21 -178.18(17) . . . . ?
Fe1 N3 C29 C28 1.9(3) . . . . ?
Fe1 N3 C29 C30 -179.41(18) . . . . ?
Fe1 N3 C33 C32 179.38(19) . . . . ?
Fe1 C1 C2 C3 177.57(18) . . . . ?
Fe1 C1 C6 C5 -178.09(17) . . . . ?
Fe1 C1 C6 C7 0.4(3) . . . . ?
Fe1 C12 C13 C14 175.39(17) . . . . ?
Fe1 C12 C17 C16 -175.05(17) . . . . ?
Fe1 C12 C17 C18 3.8(2) . . . . ?
Fe1 C23 C24 C25 179.29(19) . . . . ?
Fe1 C23 C28 C27 179.9(2) . . . . ?
Fe1 C23 C28 C29 -3.0(3) . . . . ?
N1 C7 C8 C9 0.2(4) . . . . ?
N2 C18 C19 C20 -1.7(3) . . . . ?
N3 C29 C30 C31 -0.1(4) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C1 C6 C7 N1 -2.3(3) . . . . ?
C1 C6 C7 C8 177.3(2) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
C2 C1 C6 C7 179.8(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 C7 -178.5(2) . . . . ?
C5 C6 C7 N1 176.1(2) . . . . ?
C5 C6 C7 C8 -4.2(4) . . . . ?
C6 C1 C2 C3 -1.8(3) . . . . ?
C6 C7 C8 C9 -179.5(3) . . . . ?
C7 N1 C11 C10 -0.7(4) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 N1 0.9(5) . . . . ?
C11 N1 C7 C6 179.8(2) . . . . ?
C11 N1 C7 C8 0.1(4) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C12 C17 C18 N2 -2.2(3) . . . . ?
C12 C17 C18 C19 177.9(2) . . . . ?
C13 C12 C17 C16 1.1(3) . . . . ?
C13 C12 C17 C18 179.96(18) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C12 -1.3(3) . . . . ?
C15 C16 C17 C18 180.0(2) . . . . ?
C16 C17 C18 N2 176.6(2) . . . . ?
C16 C17 C18 C19 -3.3(3) . . . . ?
C17 C12 C13 C14 -0.2(3) . . . . ?
C17 C18 C19 C20 178.2(2) . . . . ?
C18 N2 C22 C21 -0.3(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 N2 -0.7(4) . . . . ?
C22 N2 C18 C17 -178.38(19) . . . . ?
C22 N2 C18 C19 1.5(3) . . . . ?
C23 C24 C25 C26 1.3(4) . . . . ?
C23 C28 C29 N3 0.7(3) . . . . ?
C23 C28 C29 C30 -177.9(2) . . . . ?
C24 C23 C28 C27 -0.1(3) . . . . ?
C24 C23 C28 C29 177.0(2) . . . . ?
C24 C25 C26 C27 -0.9(4) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C27 C28 C23 0.4(4) . . . . ?
C26 C27 C28 C29 -176.5(3) . . . . ?
C27 C28 C29 N3 177.7(2) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C28 C23 C24 C25 -0.7(4) . . . . ?
C28 C29 C30 C31 178.3(2) . . . . ?
C29 N3 C33 C32 -0.4(4) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C32 C33 N3 0.1(4) . . . . ?
C33 N3 C29 C28 -178.2(2) . . . . ?
C33 N3 C29 C30 0.4(3) . . . . ?
K1 O1 C35 C34 -57.3(2) . . . . ?
K1 O1 C36 C37 43.3(2) . . . . ?
K1 O2 C37 C36 50.1(2) . . . . ?
K1 O2 C38 C39 -39.5(7) . . . . ?
K1 O2 C38' C39' -28.6(13) . . . . ?
K1 O3 C41 C40 -45.9(3) . . . . ?
K1 O3 C42 C43 50.9(3) . . . . ?
K1 O4 C44' C45' -59.3(10) . . . . ?
K1 O4 C43 C42 45.2(3) . . . . ?
K1 O4 C44 C45 -48.3(7) . . . . ?
K1 N4 C34 C35 -38.7(3) . . . . ?
K1 N4 C40 C41 -49.4(3) . . . . ?
K1 N4 C46 C47 -41.2(9) . . . . ?
K1 N4 C46' C47' -32.6(17) . . . . ?
K1 N5 C39 C38 -51.5(6) . . . . ?
K1 N5 C51 C50 -49.8(5) . . . . ?
K1 N5 C45 C44 -41.0(6) . . . . ?
K1 N5' C45' C44' -43.2(11) . . . . ?
K1 N5' C39' C38' -48.6(11) . . . . ?
K1 N5' C51' C50' -55.2(10) . . . . ?
K1 O5 C48 C49 48.5(5) . . . . ?
K1 O6 C50 C51 -41.4(5) . . . . ?
K1 O5' C48' C49' 42.9(10) . . . . ?
K1 O6' C50' C51' -31.3(12) . . . . ?
O1 C36 C37 O2 -61.4(2) . . . . ?
O3 C42 C43 O4 -64.4(4) . . . . ?
N4 C34 C35 O1 67.3(3) . . . . ?
N4 C40 C41 O3 66.2(3) . . . . ?
N4 C46 C47 O5 64.7(9) . . . . ?
N4 C46' C47' O5' 65.7(19) . . . . ?
C34 N4 C40 C41 -167.2(2) . . . . ?
C34 N4 C46 C47 80.4(7) . . . . ?
C34 N4 C46' C47' 83.4(15) . . . . ?
C35 O1 C36 C37 173.55(19) . . . . ?
C36 O1 C35 C34 170.11(19) . . . . ?
C37 O2 C38 C39 -175.8(4) . . . . ?
C37 O2 C38' C39' 179.2(7) . . . . ?
N5 C39 C38 O2 63.1(8) . . . . ?
N5 C45 C44 O4 62.5(9) . . . . ?
C39 N5 C51 C50 -167.6(5) . . . . ?
C39 N5 C45 C44 76.7(8) . . . . ?
C38 O2 C37 C36 -172.2(4) . . . . ?
N5' C45' C44' O4 66.0(13) . . . . ?
N5' C39' C38' O2 52.4(14) . . . . ?
C45' N5' C39' C38' -169.0(11) . . . . ?
C45' N5' C51' C50' 64.6(13) . . . . ?
C44' O4 C43 C42 175.5(7) . . . . ?
C39' N5' C45' C44' 77.4(13) . . . . ?
C39' N5' C51' C50' -174.4(9) . . . . ?
C38' O2 C37 C36 -155.2(7) . . . . ?
C40 N4 C34 C35 78.5(3) . . . . ?
C40 N4 C46 C47 -162.4(6) . . . . ?
C40 N4 C46' C47' -148.6(13) . . . . ?
C41 O3 C42 C43 -173.4(3) . . . . ?
C42 O3 C41 C40 -179.8(2) . . . . ?
C43 O4 C44' C45' 173.4(7) . . . . ?
C43 O4 C44 C45 173.0(5) . . . . ?
C46 N4 C34 C35 -165.6(4) . . . . ?
C46 N4 C40 C41 77.5(5) . . . . ?
C46 C47 O5 K1 -56.9(7) . . . . ?
C46 C47 O5 C48 173.8(6) . . . . ?
C47 O5 C48 C49 178.7(5) . . . . ?
O5 C48 C49 O6 -65.5(6) . . . . ?
C48 C49 O6 K1 50.1(5) . . . . ?
C48 C49 O6 C50 -167.9(4) . . . . ?
C49 O6 C50 C51 176.6(5) . . . . ?
O6 C50 C51 N5 63.1(6) . . . . ?
C51 N5 C39 C38 67.2(8) . . . . ?
C51 N5 C45 C44 -161.5(6) . . . . ?
C45 N5 C39 C38 -171.4(6) . . . . ?
C45 N5 C51 C50 72.1(7) . . . . ?
C44 O4 C43 C42 -176.9(5) . . . . ?
C46' N4 C34 C35 -150.2(6) . . . . ?
C46' N4 C40 C41 62.8(8) . . . . ?
C46' C47' O5' K1 -56.6(11) . . . . ?
C46' C47' O5' C48' 171.9(10) . . . . ?
C47' O5' C48' C49' 170.8(9) . . . . ?
O5' C48' C49' O6' -63.5(10) . . . . ?
C48' C49' O6' K1 51.1(8) . . . . ?
C48' C49' O6' C50' -162.3(8) . . . . ?
C49' O6' C50' C51' -173.0(9) . . . . ?
O6' C50' C51' N5' 60.6(13) . . . . ?
C51' N5' C45' C44' -159.8(10) . . . . ?
C51' N5' C39' C38' 67.3(13) . . . . ?
O7 C52 C53 C54 21.5(5) . . . . ?
C52 O7 C55 C54 -19.9(4) . . . . ?
C52 C53 C54 C55 -31.5(4) . . . . ?
C53 C54 C55 O7 31.9(4) . . . . ?
C55 O7 C52 C53 -1.5(5) . . . . ?
O8 C56 C57 C58 25.9(5) . . . . ?
C56 O8 C59 C58 -10.9(5) . . . . ?
C56 C57 C58 C59 -31.8(5) . . . . ?
C57 C58 C59 O8 25.6(5) . . . . ?
C59 O8 C56 C57 -9.3(5) . . . . ?

_olex2_submission_original_sample_id neiar11
_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 1.475
_oxdiff_exptl_absorpt_empirical_full_min 0.676
####################################################################### 
# 
# 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_neinw66
_database_code_depnum_ccdc_archive 'CCDC 2374638'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;

_vrf_PLAT007_neinw66             
;
PROBLEM: _G Number of Unrefined Donor-H Atoms .............. 4 
RESPONSE: Due to the ammonium cation disorder, the hydrogen
atoms were placed in positions reasonable for hydrogen bonding
and given riding models.
;

_vrf_PLAT302_neinw66             
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd  3, 5-6) .. 100% 
RESPONSE: The ammonium cation is modeled as disordered over a
crystallographic inversion center (0.50:0.50). Solvate dme molecule
C40-C43 is modeled as disordered over two general positions
(0.753(8):0.247(8)).
;

_vrf_PLAT860_neinw66             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 127 
RESPONSE: Analogous bond lengths and angles among the two
positions of the disordered dme solvate molecule were
restrained to be similar. Anisotropic displacement parameters
for proximal atoms were restrained to be similar and restrained
toward the expected motion relative to bond direction.
;

_audit_creation_date             2021-05-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Ce N6 O18, 2(C39 H24 Fe N3), 4(C4 H10 O2), H4 N'
_chemical_formula_sum            'C94 H92 Ce Fe2 N13 O26'
_chemical_formula_weight         2071.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9758(3)
_cell_length_b                   13.1767(3)
_cell_length_c                   16.3831(4)
_cell_angle_alpha                105.165(2)
_cell_angle_beta                 106.901(3)
_cell_angle_gamma                101.067(2)
_cell_volume                     2284.72(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20218
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3290
_cell_measurement_theta_min      3.0080
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.425
_exptl_absorpt_coefficient_mu    7.019
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown-green
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1065
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53682
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         77.895
_diffrn_reflns_theta_min         3.632
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -13.00   0.50    3.04    --  -49.12 130.00 124.00  164
  2  ω   -102.00 -18.00   0.50    3.04    --  -49.12 140.00 -61.00  168
  3  ω   -120.00 -60.00   0.50    3.04    --  -49.12-140.00-120.00  120
  4  ω   -120.00 -67.00   0.50    3.04    --  -49.12-130.00  52.00  106
  5  ω     40.00 103.00   0.50    3.04    --   49.12-140.00-120.00  126
  6  ω     34.00  97.00   0.50    3.04    --   49.12-130.00  52.00  126
  7  ω   -102.00 -18.00   0.50   12.18    --  -84.25 140.00 -61.00  168
  8  ω    -94.00 -13.00   0.50   12.18    --  -84.25 130.00 124.00  162
  9  ω     82.00 178.00   0.50   12.18    --  105.75 140.00 -61.00  192
 10  ω     40.00 128.00   0.50   12.18    --  105.75-140.00-120.00  176
 11  ω     34.00 120.00   0.50   12.18    --  105.75-130.00  52.00  172
 12  ω     89.00 178.00   0.50   12.18    --  105.75 130.00 124.00  178
 13  ω   -120.00 -70.00   0.50    3.04    --  -49.12-125.00 -90.00  100
 14  ω   -120.00 -70.00   0.50    3.04    --  -49.12-125.00-150.00  100
 15  ω   -120.00 -36.00   0.50    3.04    --  -49.12 -57.00 -90.00  168
 16  ω    -30.00  22.00   0.50    3.04    --  -49.12  38.00  30.00  104
 17  ω   -120.00 -28.00   0.50    3.04    --  -49.12 -77.00-120.00  184
 18  ω    -23.00   5.00   0.50    3.04    --   49.12 -19.00  60.00   56
 19  ω   -156.00 -67.00   0.50   12.18    --  -84.25-130.00  52.00  178
 20  ω   -156.00 -60.00   0.50   12.18    --  -84.25-140.00-120.00  192
 21  ω     98.00 164.00   0.50   12.18    --  105.75  15.00 -30.00  132
 22  ω     34.00 116.00   0.50   12.18    --  105.75-125.00 150.00  164
 23  ω     92.00 178.00   0.50   12.18    --  105.75  61.00-150.00  172
 24  ω     34.00 109.00   0.50   12.18    --  105.75 -94.00 -90.00  150
 25  ω     98.00 178.00   0.50   12.18    --  105.75  30.00   0.00  160
 26  ω     98.00 164.00   0.50   12.18    --  105.75  15.00 -90.00  132
 27  ω     34.00  87.00   0.50   12.18    --  105.75 -61.00 -90.00  106
 28  ω     34.00 116.00   0.50   12.18    --  105.75-125.00  90.00  164
 29  ω     34.00  87.00   0.50   12.18    --  105.75 -61.00  90.00  106
 30  ω     34.00 127.00   0.50   12.18    --  105.75 -77.00 150.00  186
 31  ω     34.00  87.00   0.50   12.18    --  105.75 -61.00 -60.00  106
 32  ω     98.00 178.00   0.50   12.18    --  105.75  30.00 -90.00  160
 33  ω     34.00 109.00   0.50   12.18    --  105.75 -94.00 -60.00  150
 34  ω     34.00 116.00   0.50   12.18    --  105.75-125.00-180.00  164
 35  ω     97.00 178.00   0.50   12.18    --  105.75  45.00-180.00  162
 36  ω     34.00 109.00   0.50   12.18    --  105.75 -94.00-120.00  150
 37  ω     40.00 111.00   0.50   12.18    --  105.75-125.00  30.00  142
 38  ω    101.00 165.00   0.50   12.18    --  105.75  30.00 120.00  128
 39  ω     95.00 176.00   0.50   12.18    --  105.75 125.00-180.00  162
 40  ω     35.00  74.00   0.50   12.18    --  105.75 -61.00   0.00   78
 41  ω     90.00 116.00   0.50   12.18    --  105.75-125.00 -90.00   52
 42  ω     42.00  75.00   0.50   12.18    --  105.75-125.00 -90.00   66
 43  ω     53.00  80.00   0.50   12.18    --  105.75-125.00 120.00   54
 44  ω     91.00 116.00   0.50   12.18    --  105.75-125.00 120.00   50
 45  ω    108.00 155.00   0.50   12.18    --  105.75  61.00 -60.00   94
 46  ω    101.00 127.00   0.50   12.18    --  105.75-138.00  -6.91   52
 47  ω     35.00  84.00   0.50   12.18    --  105.75 -94.00 150.00   98
 48  ω     34.00  61.00   0.50   12.18    --  105.75-125.00-150.00   54
 49  ω     82.00 116.00   0.50   12.18    --  105.75-125.00-150.00   68
 50  ω    105.00 161.00   0.50   12.18    --  105.75  15.00 -60.00  112
 51  ω     44.00  74.00   0.50   12.18    --  105.75 -94.00-150.00   60
 52  ω     35.00  76.00   0.50   12.18    --  105.75 -61.00  60.00   82
 53  ω     90.00 116.00   0.50   12.18    --  105.75-125.00 -30.00   52
 54  ω     48.00  87.00   0.50   12.18    --  105.75 -61.00-120.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0564239000
_diffrn_orient_matrix_UB_12      0.1144731000
_diffrn_orient_matrix_UB_13      -0.0016565000
_diffrn_orient_matrix_UB_21      -0.0568077000
_diffrn_orient_matrix_UB_22      -0.0431669000
_diffrn_orient_matrix_UB_23      -0.1043020000
_diffrn_orient_matrix_UB_31      -0.1154434000
_diffrn_orient_matrix_UB_32      0.0324863000
_diffrn_orient_matrix_UB_33      0.0047763000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7795
_reflns_number_total             9500
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.618
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         9500
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.047
_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)+(0.1091P)²+1.9089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1703
_refine_special_details          
;
The ammonium cation is modeled as disordered over a
crystallographic inversion center (0.50:0.50). Solvate dme
molecule C40-C43 is modeled as disordered over two general
positions (0.753(8):0.247(8)). Analogous bond lengths and
angles among the two positions of the disordered dme solvate
molecule were restrained to be similar. Anisotropic
displacement parameters for proximal atoms were restrained
to be similar and restrained toward the expected motion
relative to bond direction.
;
_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 N(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.2A
3. Rigid body (RIGU) restrains
 C40, O10, C41, C42, O11, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40', O10', C41', C42', O11', C43'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C43, O11, C42, C41, O10, C40} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C40, O10, C41, C42, O11, C43}
{C40, O10, C41, C42, O11, C43} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C40', O10', C41', C42', O11', C43'}
5. Others
 Sof(C40')=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(O10')=Sof(C41')=Sof(H41C)=
 Sof(H41D)=Sof(C42')=Sof(H42C)=Sof(H42D)=Sof(O11')=Sof(C43')=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(O10)=Sof(C41)=Sof(H41A)=Sof(H41B)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(O11)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 FVAR(1)
 Fixed Sof: N7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) H7D(0.5)
6.a Riding coordinates:
 N7(H7A,H7B,H7C,H7D)
6.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C45(H45A,H45B), C46(H46A,H46B), C41'(H41C,
 H41D), C42'(H42C,H42D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37)
6.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C47(H47A,H47B,
 H47C), C40'(H40D,H40E,H40F), C43'(H43D,H43E,H43F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.500000 0.500000 1.000000 0.04080(13) Uani 1 2 d S . P . .
Fe1 Fe 0.75838(5) 0.83354(4) 0.66370(4) 0.02899(15) Uani 1 1 d . . . . .
O1 O 0.6658(3) 0.4025(2) 0.9723(3) 0.0489(8) Uani 1 1 d . . . . .
O2 O 0.7368(3) 0.5759(2) 1.0488(2) 0.0419(7) Uani 1 1 d . . . . .
O3 O 0.8601(3) 0.4824(3) 1.0199(3) 0.0494(8) Uani 1 1 d . . . . .
O4 O 0.5833(3) 0.6890(3) 1.1370(2) 0.0522(8) Uani 1 1 d . . . . .
O5 O 0.5524(3) 0.7095(3) 1.0063(3) 0.0527(8) Uani 1 1 d . . . . .
O6 O 0.5807(3) 0.8489(3) 1.1242(3) 0.0619(10) Uani 1 1 d . . . . .
O7 O 0.5598(3) 0.5275(3) 0.8647(2) 0.0508(8) Uani 1 1 d . . . . .
O8 O 0.3750(3) 0.5301(3) 0.8535(3) 0.0549(9) Uani 1 1 d . . . . .
O9 O 0.4470(5) 0.5697(4) 0.7550(3) 0.0744(12) Uani 1 1 d . . . . .
C40 C 1.1228(9) 0.3348(8) 0.6901(7) 0.066(2) Uani 0.753(8) 1 d D U P A 1
H40A H 1.136970 0.262494 0.680353 0.099 Uiso 0.753(8) 1 calc R U P A 1
H40B H 1.108111 0.357953 0.746982 0.099 Uiso 0.753(8) 1 calc R U P A 1
H40C H 1.194636 0.388302 0.693321 0.099 Uiso 0.753(8) 1 calc R U P A 1
O10 O 1.0208(7) 0.3286(7) 0.6179(7) 0.073(2) Uani 0.753(8) 1 d D U P A 1
C41 C 0.9240(8) 0.2340(7) 0.5861(7) 0.070(2) Uani 0.753(8) 1 d D U P A 1
H41A H 0.910952 0.215487 0.638078 0.084 Uiso 0.753(8) 1 calc R U P A 1
H41B H 0.943592 0.172138 0.549466 0.084 Uiso 0.753(8) 1 calc R U P A 1
C42 C 0.8127(7) 0.2494(8) 0.5308(8) 0.079(3) Uani 0.753(8) 1 d D U P A 1
H42A H 0.791054 0.306245 0.571152 0.095 Uiso 0.753(8) 1 calc R U P A 1
H42B H 0.833175 0.280474 0.486298 0.095 Uiso 0.753(8) 1 calc R U P A 1
O11 O 0.7092(6) 0.1619(6) 0.4835(5) 0.093(2) Uani 0.753(8) 1 d D . P A 1
C43 C 0.6523(9) 0.112(2) 0.5335(15) 0.066(4) Uani 0.753(8) 1 d D U P A 1
H43A H 0.576063 0.055809 0.491980 0.099 Uiso 0.753(8) 1 calc R U P A 1
H43B H 0.634557 0.167889 0.576615 0.099 Uiso 0.753(8) 1 calc R U P A 1
H43C H 0.706829 0.077767 0.566712 0.099 Uiso 0.753(8) 1 calc R U P A 1
O12 O 0.2392(4) 0.9082(4) 0.9927(4) 0.0790(13) Uani 1 1 d . . . . .
O13 O 0.3278(6) 0.8248(4) 0.8506(5) 0.0967(17) Uani 1 1 d . . . . .
N1 N 0.6831(3) 0.9559(3) 0.7038(2) 0.0353(7) Uani 1 1 d . . . . .
N2 N 0.7711(3) 0.7952(3) 0.7789(2) 0.0376(8) Uani 1 1 d . . . . .
N3 N 0.5921(3) 0.7175(3) 0.5919(2) 0.0326(7) Uani 1 1 d . . . . .
N4 N 0.7571(3) 0.4861(3) 1.0138(3) 0.0415(8) Uani 1 1 d . . . . .
N5 N 0.5723(4) 0.7504(3) 1.0895(3) 0.0479(10) Uani 1 1 d . . . . .
N6 N 0.4611(5) 0.5439(3) 0.8235(3) 0.0537(11) Uani 1 1 d . . . . .
C1 C 0.9140(4) 0.9517(3) 0.7250(3) 0.0336(8) Uani 1 1 d . . . . .
C2 C 1.0313(4) 0.9508(4) 0.7344(3) 0.0379(9) Uani 1 1 d . . . . .
H2 H 1.046944 0.884684 0.707064 0.045 Uiso 1 1 calc R U . . .
C3 C 1.1289(4) 1.0475(4) 0.7843(3) 0.0435(10) Uani 1 1 d . . . . .
H3 H 1.209796 1.045568 0.790799 0.052 Uiso 1 1 calc R U . . .
C4 C 1.1087(4) 1.1452(4) 0.8239(3) 0.0421(10) Uani 1 1 d . . . . .
H4 H 1.175460 1.209912 0.856417 0.050 Uiso 1 1 calc R U . . .
C5 C 0.9901(4) 1.1491(3) 0.8163(3) 0.0385(9) Uani 1 1 d . . . . .
C6 C 0.9601(5) 1.2470(3) 0.8552(3) 0.0461(11) Uani 1 1 d . . . . .
H6 H 1.023852 1.313871 0.887671 0.055 Uiso 1 1 calc R U . . .
C7 C 0.8447(5) 1.2471(4) 0.8471(4) 0.0482(11) Uani 1 1 d . . . . .
H7 H 0.829204 1.312979 0.875160 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7450(4) 1.1487(3) 0.7965(3) 0.0399(9) Uani 1 1 d . . . . .
C9 C 0.6220(5) 1.1402(4) 0.7841(4) 0.0519(12) Uani 1 1 d . . . . .
H9 H 0.600316 1.202338 0.812067 0.062 Uiso 1 1 calc R U . . .
C10 C 0.5333(5) 1.0432(4) 0.7322(4) 0.0535(12) Uani 1 1 d . . . . .
H10 H 0.450181 1.037534 0.723726 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5672(4) 0.9519(4) 0.6914(4) 0.0456(10) Uani 1 1 d . . . . .
H11 H 0.505232 0.885278 0.653753 0.055 Uiso 1 1 calc R U . . .
C12 C 0.7716(4) 1.0530(3) 0.7555(3) 0.0358(8) Uani 1 1 d . . . . .
C13 C 0.8932(4) 1.0517(3) 0.7655(3) 0.0326(8) Uani 1 1 d . . . . .
C14 C 0.8463(4) 0.7235(3) 0.6398(3) 0.0333(8) Uani 1 1 d . . . . .
C15 C 0.8849(4) 0.6869(3) 0.5693(3) 0.0405(9) Uani 1 1 d . . . . .
H15 H 0.869950 0.715944 0.521156 0.049 Uiso 1 1 calc R U . . .
C16 C 0.9470(5) 0.6061(4) 0.5687(4) 0.0514(12) Uani 1 1 d . . . . .
H16 H 0.975638 0.582827 0.520688 0.062 Uiso 1 1 calc R U . . .
C17 C 0.9670(5) 0.5599(4) 0.6362(4) 0.0536(12) Uani 1 1 d . . . . .
H17 H 1.008149 0.504942 0.633718 0.064 Uiso 1 1 calc R U . . .
C18 C 0.9268(4) 0.5938(4) 0.7083(4) 0.0464(11) Uani 1 1 d . . . . .
C19 C 0.9444(5) 0.5511(4) 0.7816(4) 0.0579(14) Uani 1 1 d . . . . .
H19 H 0.985678 0.496316 0.782131 0.069 Uiso 1 1 calc R U . . .
C20 C 0.9044(5) 0.5861(4) 0.8497(4) 0.0571(14) Uani 1 1 d . . . . .
H20 H 0.916756 0.554868 0.896540 0.068 Uiso 1 1 calc R U . . .
C21 C 0.8431(5) 0.6702(4) 0.8525(3) 0.0501(12) Uani 1 1 d . . . . .
C22 C 0.7990(5) 0.7121(4) 0.9209(4) 0.0592(15) Uani 1 1 d . . . . .
H22 H 0.806746 0.683341 0.969077 0.071 Uiso 1 1 calc R U . . .
C23 C 0.7452(6) 0.7940(5) 0.9183(4) 0.0608(15) Uani 1 1 d . . . . .
H23 H 0.716844 0.823386 0.965154 0.073 Uiso 1 1 calc R U . . .
C24 C 0.7318(5) 0.8349(4) 0.8454(3) 0.0452(10) Uani 1 1 d . . . . .
H24 H 0.693987 0.891902 0.843819 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8273(4) 0.7139(3) 0.7824(3) 0.0381(9) Uani 1 1 d . . . . .
C26 C 0.8675(4) 0.6765(3) 0.7092(3) 0.0385(9) Uani 1 1 d . . . . .
C27 C 0.7454(4) 0.8506(3) 0.5455(3) 0.0313(8) Uani 1 1 d . . . . .
C28 C 0.8217(4) 0.9191(3) 0.5205(3) 0.0349(8) Uani 1 1 d . . . . .
H28 H 0.893840 0.971797 0.565345 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7934(4) 0.9112(4) 0.4291(3) 0.0402(9) Uani 1 1 d . . . . .
H29 H 0.846578 0.959247 0.413161 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6907(4) 0.8357(4) 0.3626(3) 0.0408(9) Uani 1 1 d . . . . .
H30 H 0.674343 0.831007 0.301207 0.049 Uiso 1 1 calc R U . . .
C31 C 0.6089(4) 0.7648(3) 0.3847(3) 0.0367(9) Uani 1 1 d . . . . .
C32 C 0.5008(4) 0.6823(4) 0.3190(3) 0.0415(9) Uani 1 1 d . . . . .
H32 H 0.482697 0.673165 0.256594 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4235(4) 0.6168(4) 0.3433(3) 0.0427(10) Uani 1 1 d . . . . .
H33 H 0.351732 0.563981 0.298043 0.051 Uiso 1 1 calc R U . . .
C34 C 0.4498(4) 0.6271(3) 0.4376(3) 0.0368(9) Uani 1 1 d . . . . .
C35 C 0.3748(4) 0.5621(3) 0.4684(3) 0.0411(10) Uani 1 1 d . . . . .
H35 H 0.300797 0.508765 0.426879 0.049 Uiso 1 1 calc R U . . .
C36 C 0.4102(4) 0.5770(3) 0.5595(3) 0.0405(9) Uani 1 1 d . . . . .
H36 H 0.359852 0.534942 0.581412 0.049 Uiso 1 1 calc R U . . .
C37 C 0.5208(4) 0.6544(3) 0.6199(3) 0.0372(9) Uani 1 1 d . . . . .
H37 H 0.545696 0.662263 0.682418 0.045 Uiso 1 1 calc R U . . .
C38 C 0.5565(4) 0.7041(3) 0.5016(3) 0.0315(8) Uani 1 1 d . . . . .
C39 C 0.6376(4) 0.7744(3) 0.4765(3) 0.0317(8) Uani 1 1 d . . . . .
C44 C 0.1163(7) 0.9096(6) 0.9697(5) 0.0764(19) Uani 1 1 d . . . . .
H44A H 0.072151 0.869478 0.904790 0.115 Uiso 1 1 calc R U . . .
H44B H 0.113254 0.985811 0.983465 0.115 Uiso 1 1 calc R U . . .
H44C H 0.078365 0.874580 1.004740 0.115 Uiso 1 1 calc R U . . .
C45 C 0.2543(7) 0.8011(6) 0.9653(6) 0.081(2) Uani 1 1 d . . . . .
H45A H 0.195459 0.750325 0.978858 0.098 Uiso 1 1 calc R U . . .
H45B H 0.337317 0.803921 1.002277 0.098 Uiso 1 1 calc R U . . .
C46 C 0.2371(8) 0.7555(5) 0.8689(6) 0.084(2) Uani 1 1 d . . . . .
H46A H 0.245214 0.680096 0.854762 0.101 Uiso 1 1 calc R U . . .
H46B H 0.154649 0.752149 0.830564 0.101 Uiso 1 1 calc R U . . .
C47 C 0.3123(12) 0.7871(9) 0.7577(8) 0.122(4) Uani 1 1 d . . . . .
H47A H 0.229193 0.781503 0.720870 0.182 Uiso 1 1 calc R U . . .
H47B H 0.326082 0.714656 0.742085 0.182 Uiso 1 1 calc R U . . .
H47C H 0.370930 0.838901 0.745951 0.182 Uiso 1 1 calc R U . . .
C40' C 1.1751(19) 0.387(2) 0.6999(16) 0.051(4) Uani 0.247(8) 1 d D U P A 2
H40D H 1.229107 0.436432 0.682765 0.077 Uiso 0.247(8) 1 calc R U P A 2
H40E H 1.215297 0.334150 0.718220 0.077 Uiso 0.247(8) 1 calc R U P A 2
H40F H 1.157075 0.429911 0.750501 0.077 Uiso 0.247(8) 1 calc R U P A 2
O10' O 1.0652(18) 0.330(2) 0.6250(19) 0.064(5) Uani 0.247(8) 1 d D U P A 2
C41' C 0.9827(18) 0.2557(18) 0.641(2) 0.063(4) Uani 0.247(8) 1 d D U P A 2
H41C H 0.981081 0.289611 0.702003 0.076 Uiso 0.247(8) 1 calc R U P A 2
H41D H 1.011476 0.190146 0.641160 0.076 Uiso 0.247(8) 1 calc R U P A 2
C42' C 0.8571(17) 0.220(2) 0.574(2) 0.072(4) Uani 0.247(8) 1 d D U P A 2
H42C H 0.832655 0.285563 0.565761 0.086 Uiso 0.247(8) 1 calc R U P A 2
H42D H 0.855241 0.174379 0.514587 0.086 Uiso 0.247(8) 1 calc R U P A 2
O11' O 0.7735(18) 0.1598(19) 0.6007(15) 0.097(7) Uani 0.247(8) 1 d D . P A 2
C43' C 0.649(2) 0.126(8) 0.544(5) 0.083(12) Uani 0.247(8) 1 d D U P A 2
H43D H 0.631967 0.056692 0.495320 0.124 Uiso 0.247(8) 1 calc R U P A 2
H43E H 0.631692 0.182346 0.517655 0.124 Uiso 0.247(8) 1 calc R U P A 2
H43F H 0.597894 0.114936 0.579732 0.124 Uiso 0.247(8) 1 calc R U P A 2
N7 N 0.5338(13) 0.9625(11) 1.0015(11) 0.109(5) Uani 0.5 1 d . . P B -1
H7A H 0.549665 0.925618 1.040629 0.164 Uiso 0.5 1 d R U P B -1
H7B H 0.468435 0.917618 0.952899 0.164 Uiso 0.5 1 d R U P B -1
H7C H 0.517955 1.024568 1.027279 0.164 Uiso 0.5 1 d R U P B -1
H7D H 0.598315 0.980428 0.984999 0.164 Uiso 0.5 1 d R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.646(3) 2_667 ?
Ce1 O1 2.646(3) . ?
Ce1 O2 2.619(3) 2_667 ?
Ce1 O2 2.619(3) . ?
Ce1 O4 2.656(4) 2_667 ?
Ce1 O4 2.656(4) . ?
Ce1 O5 2.678(3) . ?
Ce1 O5 2.678(3) 2_667 ?
Ce1 O7 2.608(3) 2_667 ?
Ce1 O7 2.608(3) . ?
Ce1 O8 2.607(4) . ?
Ce1 O8 2.607(4) 2_667 ?
Fe1 N1 2.047(3) . ?
Fe1 N2 2.051(4) . ?
Fe1 N3 2.054(3) . ?
Fe1 C1 1.971(4) . ?
Fe1 C14 1.973(4) . ?
Fe1 C27 1.973(4) . ?
O1 N4 1.259(5) . ?
O2 N4 1.274(5) . ?
O3 N4 1.221(5) . ?
O4 N5 1.262(6) . ?
O5 N5 1.257(5) . ?
O6 N5 1.244(5) . ?
O7 N6 1.268(6) . ?
O8 N6 1.269(6) . ?
O9 N6 1.230(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 O10 1.403(10) . ?
O10 C41 1.387(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.463(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 O11 1.375(9) . ?
O11 C43 1.417(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O12 C44 1.414(9) . ?
O12 C45 1.428(9) . ?
O13 C46 1.433(8) . ?
O13 C47 1.415(12) . ?
N1 C11 1.332(6) . ?
N1 C12 1.367(6) . ?
N2 C24 1.333(6) . ?
N2 C25 1.375(6) . ?
N3 C37 1.336(5) . ?
N3 C38 1.367(5) . ?
C1 C2 1.371(6) . ?
C1 C13 1.415(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.409(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(6) . ?
C5 C6 1.442(6) . ?
C5 C13 1.413(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.350(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.436(7) . ?
C8 C9 1.404(7) . ?
C8 C12 1.406(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.422(6) . ?
C14 C15 1.373(6) . ?
C14 C26 1.416(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.411(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(8) . ?
C18 C19 1.433(7) . ?
C18 C26 1.409(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.347(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.440(8) . ?
C21 C22 1.404(8) . ?
C21 C25 1.396(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.362(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.415(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.424(7) . ?
C27 C28 1.382(5) . ?
C27 C39 1.419(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.406(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.368(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.413(6) . ?
C31 C32 1.433(6) . ?
C31 C39 1.406(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.359(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.449(6) . ?
C34 C35 1.410(6) . ?
C34 C38 1.389(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.402(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.434(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.472(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C40' O10' 1.415(17) . ?
O10' C41' 1.383(16) . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
C41' C42' 1.48(2) . ?
C42' H42C 0.9900 . ?
C42' H42D 0.9900 . ?
C42' O11' 1.401(16) . ?
O11' C43' 1.41(2) . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
N7 H7A 0.9000 . ?
N7 H7B 0.9000 . ?
N7 H7C 0.8999 . ?
N7 H7D 0.9002 . ?

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 Ce1 O1 180.0 . 2_667 ?
O1 Ce1 O4 64.24(11) . 2_667 ?
O1 Ce1 O4 115.76(11) 2_667 2_667 ?
O1 Ce1 O4 115.76(11) . . ?
O1 Ce1 O4 64.24(11) 2_667 . ?
O1 Ce1 O5 113.81(10) 2_667 2_667 ?
O1 Ce1 O5 66.19(10) 2_667 . ?
O1 Ce1 O5 113.81(10) . . ?
O1 Ce1 O5 66.19(10) . 2_667 ?
O2 Ce1 O1 48.36(9) 2_667 2_667 ?
O2 Ce1 O1 131.64(9) 2_667 . ?
O2 Ce1 O1 48.36(9) . . ?
O2 Ce1 O1 131.64(9) . 2_667 ?
O2 Ce1 O2 180.0 2_667 . ?
O2 Ce1 O4 70.02(10) 2_667 2_667 ?
O2 Ce1 O4 70.02(10) . . ?
O2 Ce1 O4 109.98(10) . 2_667 ?
O2 Ce1 O4 109.98(10) 2_667 . ?
O2 Ce1 O5 107.96(11) 2_667 . ?
O2 Ce1 O5 107.96(10) . 2_667 ?
O2 Ce1 O5 72.04(11) . . ?
O2 Ce1 O5 72.04(11) 2_667 2_667 ?
O4 Ce1 O4 180.00(16) . 2_667 ?
O4 Ce1 O5 47.83(11) 2_667 2_667 ?
O4 Ce1 O5 132.17(11) . 2_667 ?
O4 Ce1 O5 132.17(11) 2_667 . ?
O4 Ce1 O5 47.82(11) . . ?
O5 Ce1 O5 180.0 . 2_667 ?
O7 Ce1 O1 112.78(12) . 2_667 ?
O7 Ce1 O1 112.79(12) 2_667 . ?
O7 Ce1 O1 67.22(12) . . ?
O7 Ce1 O1 67.21(12) 2_667 2_667 ?
O7 Ce1 O2 68.97(11) . . ?
O7 Ce1 O2 68.97(11) 2_667 2_667 ?
O7 Ce1 O2 111.03(11) . 2_667 ?
O7 Ce1 O2 111.03(11) 2_667 . ?
O7 Ce1 O4 70.06(11) . 2_667 ?
O7 Ce1 O4 109.94(11) . . ?
O7 Ce1 O4 70.06(11) 2_667 . ?
O7 Ce1 O4 109.95(11) 2_667 2_667 ?
O7 Ce1 O5 66.62(11) . . ?
O7 Ce1 O5 113.38(11) . 2_667 ?
O7 Ce1 O5 66.62(11) 2_667 2_667 ?
O7 Ce1 O5 113.38(11) 2_667 . ?
O7 Ce1 O7 180.00(16) . 2_667 ?
O8 Ce1 O1 111.14(12) . . ?
O8 Ce1 O1 68.86(12) 2_667 . ?
O8 Ce1 O1 111.14(12) 2_667 2_667 ?
O8 Ce1 O1 68.86(12) . 2_667 ?
O8 Ce1 O2 65.53(11) 2_667 . ?
O8 Ce1 O2 114.46(11) . . ?
O8 Ce1 O2 114.47(11) 2_667 2_667 ?
O8 Ce1 O2 65.54(11) . 2_667 ?
O8 Ce1 O4 108.95(12) . . ?
O8 Ce1 O4 71.04(12) 2_667 . ?
O8 Ce1 O4 108.96(12) 2_667 2_667 ?
O8 Ce1 O4 71.04(12) . 2_667 ?
O8 Ce1 O5 114.17(12) 2_667 . ?
O8 Ce1 O5 114.17(12) . 2_667 ?
O8 Ce1 O5 65.83(12) 2_667 2_667 ?
O8 Ce1 O5 65.83(12) . . ?
O8 Ce1 O7 49.30(12) . . ?
O8 Ce1 O7 130.70(12) . 2_667 ?
O8 Ce1 O7 130.70(12) 2_667 . ?
O8 Ce1 O7 49.30(12) 2_667 2_667 ?
O8 Ce1 O8 180.0 2_667 . ?
N1 Fe1 N2 91.24(15) . . ?
N1 Fe1 N3 93.56(14) . . ?
N2 Fe1 N3 92.11(14) . . ?
C1 Fe1 N1 84.32(16) . . ?
C1 Fe1 N2 92.48(15) . . ?
C1 Fe1 N3 174.98(15) . . ?
C1 Fe1 C14 90.59(17) . . ?
C1 Fe1 C27 91.38(17) . . ?
C14 Fe1 N1 173.09(17) . . ?
C14 Fe1 N2 84.29(16) . . ?
C14 Fe1 N3 91.88(15) . . ?
C14 Fe1 C27 89.36(17) . . ?
C27 Fe1 N1 95.43(15) . . ?
C27 Fe1 N2 172.60(15) . . ?
C27 Fe1 N3 84.28(15) . . ?
N4 O1 Ce1 97.0(2) . . ?
N4 O2 Ce1 97.9(2) . . ?
N5 O4 Ce1 96.6(3) . . ?
N5 O5 Ce1 95.7(3) . . ?
N6 O7 Ce1 96.1(3) . . ?
N6 O8 Ce1 96.1(3) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O10 C40 H40A 109.5 . . ?
O10 C40 H40B 109.5 . . ?
O10 C40 H40C 109.5 . . ?
C41 O10 C40 115.7(8) . . ?
O10 C41 H41A 109.5 . . ?
O10 C41 H41B 109.5 . . ?
O10 C41 C42 110.7(7) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C41 C42 H42A 107.2 . . ?
C41 C42 H42B 107.2 . . ?
H42A C42 H42B 106.9 . . ?
O11 C42 C41 120.3(8) . . ?
O11 C42 H42A 107.2 . . ?
O11 C42 H42B 107.2 . . ?
C42 O11 C43 118.0(11) . . ?
O11 C43 H43A 109.5 . . ?
O11 C43 H43B 109.5 . . ?
O11 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 O12 C45 114.3(5) . . ?
C47 O13 C46 110.9(7) . . ?
C11 N1 Fe1 130.2(3) . . ?
C11 N1 C12 118.7(4) . . ?
C12 N1 Fe1 111.0(3) . . ?
C24 N2 Fe1 129.9(3) . . ?
C24 N2 C25 119.0(4) . . ?
C25 N2 Fe1 111.0(3) . . ?
C37 N3 Fe1 130.0(3) . . ?
C37 N3 C38 118.7(4) . . ?
C38 N3 Fe1 111.2(3) . . ?
O1 N4 O2 116.8(4) . . ?
O3 N4 O1 122.1(4) . . ?
O3 N4 O2 121.2(4) . . ?
O5 N5 O4 118.3(4) . . ?
O6 N5 O4 120.6(4) . . ?
O6 N5 O5 121.1(5) . . ?
O7 N6 Ce1 59.2(2) . . ?
O7 N6 O8 118.0(4) . . ?
O8 N6 Ce1 59.2(3) . . ?
O9 N6 Ce1 175.3(4) . . ?
O9 N6 O7 121.7(5) . . ?
O9 N6 O8 120.2(5) . . ?
C2 C1 Fe1 131.4(3) . . ?
C2 C1 C13 118.6(4) . . ?
C13 C1 Fe1 110.0(3) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 124.2(4) . . ?
C4 C5 C13 118.0(4) . . ?
C13 C5 C6 117.8(4) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.3(4) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 125.2(4) . . ?
C9 C8 C12 117.0(4) . . ?
C12 C8 C7 117.8(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(5) . . ?
C11 C10 H10 120.5 . . ?
N1 C11 C10 122.2(5) . . ?
N1 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N1 C12 C8 122.5(4) . . ?
N1 C12 C13 115.7(4) . . ?
C8 C12 C13 121.7(4) . . ?
C1 C13 C12 118.8(4) . . ?
C5 C13 C1 121.7(4) . . ?
C5 C13 C12 119.5(4) . . ?
C15 C14 Fe1 131.2(3) . . ?
C15 C14 C26 118.6(4) . . ?
C26 C14 Fe1 110.2(3) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(5) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 124.0(5) . . ?
C17 C18 C26 117.6(4) . . ?
C26 C18 C19 118.3(5) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(5) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(5) . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 124.9(5) . . ?
C25 C21 C20 117.5(5) . . ?
C25 C21 C22 117.6(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
N2 C24 C23 121.3(5) . . ?
N2 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N2 C25 C21 122.2(5) . . ?
N2 C25 C26 115.6(4) . . ?
C21 C25 C26 122.2(4) . . ?
C14 C26 C25 118.8(4) . . ?
C18 C26 C14 122.2(4) . . ?
C18 C26 C25 118.9(4) . . ?
C28 C27 Fe1 131.9(3) . . ?
C28 C27 C39 117.9(4) . . ?
C39 C27 Fe1 110.2(3) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(4) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.3(4) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 123.8(4) . . ?
C39 C31 C30 117.6(4) . . ?
C39 C31 C32 118.6(4) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 121.9(4) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(4) . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 124.0(4) . . ?
C38 C34 C33 118.1(4) . . ?
C38 C34 C35 117.9(4) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.1(4) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(4) . . ?
C37 C36 H36 120.0 . . ?
N3 C37 C36 121.6(4) . . ?
N3 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
N3 C38 C34 122.7(4) . . ?
N3 C38 C39 115.6(3) . . ?
C34 C38 C39 121.7(4) . . ?
C27 C39 C38 118.5(4) . . ?
C31 C39 C27 122.2(4) . . ?
C31 C39 C38 119.3(4) . . ?
O12 C44 H44A 109.5 . . ?
O12 C44 H44B 109.5 . . ?
O12 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O12 C45 H45A 108.5 . . ?
O12 C45 H45B 108.5 . . ?
O12 C45 C46 114.9(6) . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
O13 C46 C45 108.6(6) . . ?
O13 C46 H46A 110.0 . . ?
O13 C46 H46B 110.0 . . ?
C45 C46 H46A 110.0 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 108.3 . . ?
O13 C47 H47A 109.5 . . ?
O13 C47 H47B 109.5 . . ?
O13 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H40D C40' H40E 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
O10' C40' H40D 109.5 . . ?
O10' C40' H40E 109.5 . . ?
O10' C40' H40F 109.5 . . ?
C41' O10' C40' 114.4(19) . . ?
O10' C41' H41C 108.7 . . ?
O10' C41' H41D 108.7 . . ?
O10' C41' C42' 114.0(18) . . ?
H41C C41' H41D 107.6 . . ?
C42' C41' H41C 108.7 . . ?
C42' C41' H41D 108.7 . . ?
C41' C42' H42C 109.3 . . ?
C41' C42' H42D 109.3 . . ?
H42C C42' H42D 107.9 . . ?
O11' C42' C41' 111.8(19) . . ?
O11' C42' H42C 109.3 . . ?
O11' C42' H42D 109.3 . . ?
C42' O11' C43' 117(2) . . ?
O11' C43' H43D 109.5 . . ?
O11' C43' H43E 109.5 . . ?
O11' C43' H43F 109.5 . . ?
H43D C43' H43E 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
H7A N7 H7B 106.9 . . ?
H7A N7 H7C 110.3 . . ?
H7A N7 H7D 110.3 . . ?
H7B N7 H7C 110.3 . . ?
H7B N7 H7D 110.3 . . ?
H7C N7 H7D 108.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N7 H7A O6 0.90 1.90 2.799(15) 178.8 . yes
N7 H7B O13 0.90 1.91 2.807(15) 178.7 . yes
N7 H7C O13 0.90 2.39 2.967(15) 121.9 2_677 yes
N7 H7D O12 0.90 2.07 2.879(14) 149.0 2_677 yes

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
Ce1 O1 N4 O2 -0.4(4) . . . . ?
Ce1 O1 N4 O3 -179.8(4) . . . . ?
Ce1 O2 N4 O1 0.4(4) . . . . ?
Ce1 O2 N4 O3 179.8(4) . . . . ?
Ce1 O4 N5 O5 -12.7(4) . . . . ?
Ce1 O4 N5 O6 167.2(3) . . . . ?
Ce1 O5 N5 O4 12.5(4) . . . . ?
Ce1 O5 N5 O6 -167.4(4) . . . . ?
Ce1 O7 N6 O8 -7.1(4) . . . . ?
Ce1 O7 N6 O9 174.7(4) . . . . ?
Ce1 O8 N6 O7 7.1(4) . . . . ?
Ce1 O8 N6 O9 -174.6(4) . . . . ?
Fe1 N1 C11 C10 173.3(4) . . . . ?
Fe1 N1 C12 C8 -175.9(3) . . . . ?
Fe1 N1 C12 C13 4.2(4) . . . . ?
Fe1 N2 C24 C23 177.3(4) . . . . ?
Fe1 N2 C25 C21 -177.6(3) . . . . ?
Fe1 N2 C25 C26 1.9(4) . . . . ?
Fe1 N3 C37 C36 -178.4(3) . . . . ?
Fe1 N3 C38 C34 177.2(3) . . . . ?
Fe1 N3 C38 C39 -2.2(4) . . . . ?
Fe1 C1 C2 C3 -178.4(3) . . . . ?
Fe1 C1 C13 C5 178.0(3) . . . . ?
Fe1 C1 C13 C12 -1.0(5) . . . . ?
Fe1 C14 C15 C16 180.0(4) . . . . ?
Fe1 C14 C26 C18 178.8(3) . . . . ?
Fe1 C14 C26 C25 -1.0(5) . . . . ?
Fe1 C27 C28 C29 177.0(3) . . . . ?
Fe1 C27 C39 C31 -176.6(3) . . . . ?
Fe1 C27 C39 C38 2.5(4) . . . . ?
C40 O10 C41 C42 163.7(10) . . . . ?
O10 C41 C42 O11 172.1(10) . . . . ?
C41 C42 O11 C43 65.2(17) . . . . ?
O12 C45 C46 O13 62.3(9) . . . . ?
N1 C12 C13 C1 -2.2(6) . . . . ?
N1 C12 C13 C5 178.8(4) . . . . ?
N2 C25 C26 C14 -0.6(6) . . . . ?
N2 C25 C26 C18 179.5(4) . . . . ?
N3 C38 C39 C27 -0.2(5) . . . . ?
N3 C38 C39 C31 178.9(3) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C1 C13 C5 -1.3(6) . . . . ?
C2 C1 C13 C12 179.7(4) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C3 C4 C5 C6 -179.9(4) . . . . ?
C3 C4 C5 C13 -1.6(6) . . . . ?
C4 C5 C6 C7 -179.3(5) . . . . ?
C4 C5 C13 C1 1.7(6) . . . . ?
C4 C5 C13 C12 -179.3(4) . . . . ?
C5 C6 C7 C8 -1.7(7) . . . . ?
C6 C5 C13 C1 -179.9(4) . . . . ?
C6 C5 C13 C12 -0.9(6) . . . . ?
C6 C7 C8 C9 180.0(5) . . . . ?
C6 C7 C8 C12 -0.4(7) . . . . ?
C7 C8 C9 C10 177.9(5) . . . . ?
C7 C8 C12 N1 -178.1(4) . . . . ?
C7 C8 C12 C13 1.9(6) . . . . ?
C8 C9 C10 C11 0.1(8) . . . . ?
C8 C12 C13 C1 177.8(4) . . . . ?
C8 C12 C13 C5 -1.2(6) . . . . ?
C9 C8 C12 N1 1.5(7) . . . . ?
C9 C8 C12 C13 -178.5(4) . . . . ?
C9 C10 C11 N1 2.0(8) . . . . ?
C11 N1 C12 C8 0.4(6) . . . . ?
C11 N1 C12 C13 -179.6(4) . . . . ?
C12 N1 C11 C10 -2.2(7) . . . . ?
C12 C8 C9 C10 -1.7(7) . . . . ?
C13 C1 C2 C3 0.8(6) . . . . ?
C13 C5 C6 C7 2.4(7) . . . . ?
C14 C15 C16 C17 1.9(8) . . . . ?
C15 C14 C26 C18 0.0(6) . . . . ?
C15 C14 C26 C25 -179.8(4) . . . . ?
C15 C16 C17 C18 -0.8(9) . . . . ?
C16 C17 C18 C19 -179.5(5) . . . . ?
C16 C17 C18 C26 -0.7(8) . . . . ?
C17 C18 C19 C20 179.9(5) . . . . ?
C17 C18 C26 C14 1.1(7) . . . . ?
C17 C18 C26 C25 -179.1(4) . . . . ?
C18 C19 C20 C21 -1.0(8) . . . . ?
C19 C18 C26 C14 180.0(4) . . . . ?
C19 C18 C26 C25 -0.2(7) . . . . ?
C19 C20 C21 C22 -179.6(5) . . . . ?
C19 C20 C21 C25 -0.2(7) . . . . ?
C20 C21 C22 C23 178.2(5) . . . . ?
C20 C21 C25 N2 -179.4(4) . . . . ?
C20 C21 C25 C26 1.1(7) . . . . ?
C21 C22 C23 C24 1.3(8) . . . . ?
C21 C25 C26 C14 178.9(4) . . . . ?
C21 C25 C26 C18 -0.9(6) . . . . ?
C22 C21 C25 N2 0.1(7) . . . . ?
C22 C21 C25 C26 -179.4(4) . . . . ?
C22 C23 C24 N2 -0.2(8) . . . . ?
C24 N2 C25 C21 1.0(6) . . . . ?
C24 N2 C25 C26 -179.5(4) . . . . ?
C25 N2 C24 C23 -1.0(7) . . . . ?
C25 C21 C22 C23 -1.2(7) . . . . ?
C26 C14 C15 C16 -1.5(7) . . . . ?
C26 C18 C19 C20 1.2(8) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C28 C27 C39 C31 1.9(6) . . . . ?
C28 C27 C39 C38 -179.0(4) . . . . ?
C28 C29 C30 C31 1.2(7) . . . . ?
C29 C30 C31 C32 -178.8(4) . . . . ?
C29 C30 C31 C39 -0.4(6) . . . . ?
C30 C31 C32 C33 -179.0(4) . . . . ?
C30 C31 C39 C27 -1.2(6) . . . . ?
C30 C31 C39 C38 179.8(4) . . . . ?
C31 C32 C33 C34 -1.3(7) . . . . ?
C32 C31 C39 C27 177.3(4) . . . . ?
C32 C31 C39 C38 -1.8(6) . . . . ?
C32 C33 C34 C35 -179.7(4) . . . . ?
C32 C33 C34 C38 -0.9(6) . . . . ?
C33 C34 C35 C36 178.4(4) . . . . ?
C33 C34 C38 N3 -177.5(4) . . . . ?
C33 C34 C38 C39 1.8(6) . . . . ?
C34 C35 C36 C37 -1.3(6) . . . . ?
C34 C38 C39 C27 -179.5(4) . . . . ?
C34 C38 C39 C31 -0.4(6) . . . . ?
C35 C34 C38 N3 1.3(6) . . . . ?
C35 C34 C38 C39 -179.4(4) . . . . ?
C35 C36 C37 N3 2.1(7) . . . . ?
C37 N3 C38 C34 -0.6(6) . . . . ?
C37 N3 C38 C39 -179.9(4) . . . . ?
C38 N3 C37 C36 -1.2(6) . . . . ?
C38 C34 C35 C36 -0.4(6) . . . . ?
C39 C27 C28 C29 -1.1(6) . . . . ?
C39 C31 C32 C33 2.7(6) . . . . ?
C44 O12 C45 C46 79.0(8) . . . . ?
C47 O13 C46 C45 -177.6(7) . . . . ?
C40' O10' C41' C42' 164(3) . . . . ?
O10' C41' C42' O11' -170(3) . . . . ?
C41' C42' O11' C43' 177(6) . . . . ?

_olex2_submission_original_sample_id neinw66
_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 2.249
_oxdiff_exptl_absorpt_empirical_full_min 0.454
####################################################################### 
# 
# 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_neinw64
_database_code_depnum_ccdc_archive 'CCDC 2374634'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_audit_creation_date             2021-03-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H24 Fe N3, C18 H36 K N2 O6'
_chemical_formula_sum            'C57 H60 Fe K N5 O6'
_chemical_formula_weight         1006.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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                   12.6152(2)
_cell_length_b                   13.0318(2)
_cell_length_c                   31.1990(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.3230(10)
_cell_angle_gamma                90
_cell_volume                     5061.33(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27632
_cell_measurement_temperature    232.99(10)
_cell_measurement_theta_max      77.1470
_cell_measurement_theta_min      2.8850
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    3.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green-black
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            66201
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         77.879
_diffrn_reflns_theta_min         2.871
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      232.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  22.00   0.50    3.46    --  -49.75  39.00  82.00  106
  2  ω     42.00 121.00   0.50    3.46    --   49.75  39.00  82.00  158
  3  ω    -21.00  43.00   0.50    3.46    --   49.75 -39.00 -72.00  128
  4  ω   -155.00 -76.00   0.50   13.86    --  -84.25 -39.00 -72.00  158
  5  ω     98.00 177.00   0.50   13.86    --  105.75  39.00  82.00  158
  6  ω   -121.00 -70.00   0.50    3.46    --  -49.75-125.00  90.00  102
  7  ω   -121.00 -42.00   0.50    3.46    --  -49.75 -39.00 -72.00  158
  8  ω   -121.00 -70.00   0.50    3.46    --  -49.75-125.00-120.00  102
  9  ω    -23.00   5.00   0.50    3.46    --   49.75 -19.00-180.00   56
 10  ω    -23.00   5.00   0.50    3.46    --   49.75 -19.00 150.00   56
 11  ω    -42.00 -12.00   0.50   13.86    --  -84.25  45.00-120.00   60
 12  ω    -42.00 -12.00   0.50   13.86    --  -84.25  45.00 -90.00   60
 13  ω     98.00 164.00   0.50   13.86    --  105.75  15.00  60.00  132
 14  ω     34.00 109.00   0.50   13.86    --  105.75 -94.00  30.00  150
 15  ω     34.00  87.00   0.50   13.86    --  105.75 -61.00  90.00  106
 16  ω     34.00  87.00   0.50   13.86    --  105.75 -61.00 120.00  106
 17  ω     34.00 109.00   0.50   13.86    --  105.75 -94.00 -30.00  150
 18  ω     34.00 109.00   0.50   13.86    --  105.75 -94.00  60.00  150
 19  ω     34.00  87.00   0.50   13.86    --  105.75 -61.00  60.00  106
 20  ω     97.00 178.00   0.50   13.86    --  105.75  45.00-120.00  162
 21  ω     34.00  87.00   0.50   13.86    --  105.75 -61.00 150.00  106
 22  ω     34.00  87.00   0.50   13.86    --  105.75 -61.00-180.00  106
 23  ω     34.00  87.00   0.50   13.86    --  105.75 -61.00 -30.00  106
 24  ω     34.00 116.00   0.50   13.86    --  105.75-125.00   0.00  164
 25  ω     34.00  87.00   0.50   13.86    --  105.75 -61.00   0.00  106
 26  ω     34.00  87.00   0.50   13.86    --  105.75 -61.00-120.00  106
 27  ω     47.00 122.00   0.50   13.86    --  105.75 -77.00-150.00  150
 28  ω     37.00  87.00   0.50   13.86    --  105.75 -61.00-150.00  100
 29  ω    128.00 164.00   0.50   13.86    --  105.75  15.00 120.00   72
 30  ω     47.00  73.00   0.50   13.86    --  105.75 -94.00-180.00   52
 31  ω    100.00 128.00   0.50   13.86    --  105.75  30.00   0.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1067031000
_diffrn_orient_matrix_UB_12      0.0584957000
_diffrn_orient_matrix_UB_13      0.0018730000
_diffrn_orient_matrix_UB_21      0.0114604000
_diffrn_orient_matrix_UB_22      0.0054642000
_diffrn_orient_matrix_UB_23      0.0498845000
_diffrn_orient_matrix_UB_31      0.0615769000
_diffrn_orient_matrix_UB_32      -0.1025514000
_diffrn_orient_matrix_UB_33      0.0037220000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9158
_reflns_number_total             10634
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.052
_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     631
_refine_ls_number_reflns         10634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.051
_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)+(0.0844P)²+0.7555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1342
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,
 H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.58530(2) 0.24349(2) 0.60759(2) 0.03643(9) Uani 1 1 d . . . . .
K1 K 0.41308(4) 0.18823(4) 0.85350(2) 0.06104(14) Uani 1 1 d . . . . .
O1 O 0.18615(14) 0.19387(13) 0.83156(6) 0.0690(4) Uani 1 1 d . . . . .
O2 O 0.28177(14) 0.14265(14) 0.91761(6) 0.0720(4) Uani 1 1 d . . . . .
O3 O 0.44406(17) 0.03588(16) 0.79371(8) 0.0888(6) Uani 1 1 d . . . . .
O4 O 0.56155(19) 0.03545(16) 0.87910(9) 0.0962(7) Uani 1 1 d . . . . .
O5 O 0.4711(2) 0.35072(16) 0.80257(9) 0.0998(7) Uani 1 1 d . . . . .
O6 O 0.54587(18) 0.34725(17) 0.89305(9) 0.0962(7) Uani 1 1 d . . . . .
N4 N 0.3102(3) 0.2142(3) 0.75965(8) 0.0980(8) Uani 1 1 d . . . . .
N5 N 0.5141(2) 0.1699(3) 0.94758(9) 0.0933(8) Uani 1 1 d . . . . .
C40 C 0.1975(3) 0.2439(4) 0.75851(12) 0.1102(13) Uani 1 1 d . . . . .
H40A H 0.159771 0.238224 0.728569 0.132 Uiso 1 1 calc R U . . .
H40B H 0.194905 0.316017 0.767191 0.132 Uiso 1 1 calc R U . . .
C41 C 0.1388(3) 0.1800(3) 0.78759(12) 0.1047(11) Uani 1 1 d . . . . .
H41A H 0.063081 0.200400 0.783638 0.126 Uiso 1 1 calc R U . . .
H41B H 0.142197 0.107366 0.779745 0.126 Uiso 1 1 calc R U . . .
C42 C 0.1337(2) 0.1362(3) 0.86060(12) 0.0883(9) Uani 1 1 d . . . . .
H42A H 0.148725 0.062939 0.857626 0.106 Uiso 1 1 calc R U . . .
H42B H 0.055875 0.146351 0.853541 0.106 Uiso 1 1 calc R U . . .
C43 C 0.1721(2) 0.1693(3) 0.90533(11) 0.0835(8) Uani 1 1 d . . . . .
H43A H 0.163587 0.243778 0.907556 0.100 Uiso 1 1 calc R U . . .
H43B H 0.129230 0.136368 0.924996 0.100 Uiso 1 1 calc R U . . .
C44 C 0.3239(3) 0.1791(3) 0.95950(11) 0.0994(11) Uani 1 1 d . . . . .
H44A H 0.276288 0.159680 0.980052 0.119 Uiso 1 1 calc R U . . .
H44B H 0.328938 0.254153 0.959117 0.119 Uiso 1 1 calc R U . . .
C45 C 0.4336(3) 0.1333(4) 0.97346(12) 0.1170(14) Uani 1 1 d . . . . .
H45A H 0.458228 0.150151 1.004074 0.140 Uiso 1 1 calc R U . . .
H45B H 0.428338 0.058459 0.971043 0.140 Uiso 1 1 calc R U . . .
C46 C 0.3172(4) 0.1142(4) 0.73920(12) 0.1369(18) Uani 1 1 d . . . . .
H46A H 0.298709 0.122061 0.707636 0.164 Uiso 1 1 calc R U . . .
H46B H 0.264220 0.067970 0.748669 0.164 Uiso 1 1 calc R U . . .
C47 C 0.4267(4) 0.0658(4) 0.74971(13) 0.1302(16) Uani 1 1 d . . . . .
H47A H 0.430944 0.005799 0.731120 0.156 Uiso 1 1 calc R U . . .
H47B H 0.481907 0.115003 0.744461 0.156 Uiso 1 1 calc R U . . .
C48 C 0.5449(3) -0.0122(3) 0.80470(17) 0.1161(14) Uani 1 1 d . . . . .
H48A H 0.602187 0.036627 0.801479 0.139 Uiso 1 1 calc R U . . .
H48B H 0.549968 -0.070082 0.785068 0.139 Uiso 1 1 calc R U . . .
C49 C 0.5584(4) -0.0488(3) 0.84946(19) 0.1261(16) Uani 1 1 d . . . . .
H49A H 0.498599 -0.094413 0.852997 0.151 Uiso 1 1 calc R U . . .
H49B H 0.625184 -0.088241 0.856023 0.151 Uiso 1 1 calc R U . . .
C50 C 0.5790(3) 0.0036(3) 0.92236(16) 0.1150(13) Uani 1 1 d . . . . .
H50A H 0.639396 -0.044649 0.927329 0.138 Uiso 1 1 calc R U . . .
H50B H 0.514997 -0.031365 0.929160 0.138 Uiso 1 1 calc R U . . .
C51 C 0.6035(3) 0.0961(4) 0.95096(14) 0.1130(13) Uani 1 1 d . . . . .
H51A H 0.621586 0.073319 0.981201 0.136 Uiso 1 1 calc R U . . .
H51B H 0.666607 0.130892 0.943258 0.136 Uiso 1 1 calc R U . . .
C52 C 0.3670(4) 0.2937(5) 0.73850(14) 0.1352(18) Uani 1 1 d . . . . .
H52A H 0.320161 0.317380 0.712209 0.162 Uiso 1 1 calc R U . . .
H52B H 0.431085 0.263195 0.729623 0.162 Uiso 1 1 calc R U . . .
C53 C 0.4003(4) 0.3842(4) 0.76706(19) 0.1361(18) Uani 1 1 d . . . . .
H53A H 0.434817 0.435827 0.751085 0.163 Uiso 1 1 calc R U . . .
H53B H 0.337275 0.415479 0.776466 0.163 Uiso 1 1 calc R U . . .
C54 C 0.5202(4) 0.4358(3) 0.82621(18) 0.1292(19) Uani 1 1 d . . . . .
H54A H 0.465674 0.476908 0.837390 0.155 Uiso 1 1 calc R U . . .
H54B H 0.555559 0.479310 0.807143 0.155 Uiso 1 1 calc R U . . .
C55 C 0.5995(4) 0.3982(3) 0.86234(18) 0.1225(17) Uani 1 1 d . . . . .
H55A H 0.648975 0.350557 0.851416 0.147 Uiso 1 1 calc R U . . .
H55B H 0.641349 0.455847 0.876352 0.147 Uiso 1 1 calc R U . . .
C56 C 0.6163(3) 0.3240(3) 0.93202(16) 0.1219(16) Uani 1 1 d . . . . .
H56A H 0.648245 0.387239 0.945322 0.146 Uiso 1 1 calc R U . . .
H56B H 0.674396 0.279334 0.925743 0.146 Uiso 1 1 calc R U . . .
C57 C 0.5540(4) 0.2711(4) 0.96247(15) 0.1206(15) Uani 1 1 d . . . . .
H57A H 0.599938 0.263807 0.990800 0.145 Uiso 1 1 calc R U . . .
H57B H 0.492796 0.314384 0.966500 0.145 Uiso 1 1 calc R U . . .
N1 N 0.42930(13) 0.26603(12) 0.60826(5) 0.0441(3) Uani 1 1 d . . . . .
N2 N 0.55012(12) 0.18974(11) 0.54615(5) 0.0417(3) Uani 1 1 d . . . . .
N3 N 0.60594(12) 0.38607(12) 0.58864(6) 0.0480(4) Uani 1 1 d . . . . .
C1 C 0.55401(13) 0.10819(12) 0.62986(5) 0.0363(3) Uani 1 1 d . . . . .
C2 C 0.61833(15) 0.02476(14) 0.64423(6) 0.0449(4) Uani 1 1 d . . . . .
H2 H 0.693140 0.030969 0.645954 0.054 Uiso 1 1 calc R U . . .
C3 C 0.57628(17) -0.06813(15) 0.65623(7) 0.0505(4) Uani 1 1 d . . . . .
H3 H 0.623533 -0.121787 0.666390 0.061 Uiso 1 1 calc R U . . .
C4 C 0.46747(17) -0.08306(15) 0.65354(6) 0.0492(4) Uani 1 1 d . . . . .
H4 H 0.440556 -0.146736 0.660997 0.059 Uiso 1 1 calc R U . . .
C5 C 0.39731(15) -0.00211(14) 0.63955(6) 0.0433(4) Uani 1 1 d . . . . .
C6 C 0.28221(16) -0.00747(17) 0.63540(6) 0.0518(4) Uani 1 1 d . . . . .
H6 H 0.250089 -0.069853 0.641337 0.062 Uiso 1 1 calc R U . . .
C7 C 0.21895(15) 0.07446(18) 0.62324(7) 0.0537(5) Uani 1 1 d . . . . .
H7 H 0.144046 0.067501 0.620791 0.064 Uiso 1 1 calc R U . . .
C8 C 0.26306(15) 0.17178(16) 0.61395(6) 0.0486(4) Uani 1 1 d . . . . .
C9 C 0.20334(17) 0.26171(18) 0.60268(8) 0.0590(5) Uani 1 1 d . . . . .
H9 H 0.128039 0.261131 0.599995 0.071 Uiso 1 1 calc R U . . .
C10 C 0.25671(17) 0.35019(18) 0.59567(8) 0.0618(5) Uani 1 1 d . . . . .
H10 H 0.217862 0.411251 0.588990 0.074 Uiso 1 1 calc R U . . .
C11 C 0.36832(16) 0.35044(16) 0.59838(7) 0.0529(5) Uani 1 1 d . . . . .
H11 H 0.402471 0.412191 0.593078 0.064 Uiso 1 1 calc R U . . .
C12 C 0.37586(14) 0.17782(14) 0.61679(6) 0.0408(4) Uani 1 1 d . . . . .
C13 C 0.44293(14) 0.09182(13) 0.62910(5) 0.0390(3) Uani 1 1 d . . . . .
C14 C 0.73047(13) 0.20140(13) 0.60131(6) 0.0396(3) Uani 1 1 d . . . . .
C15 C 0.82835(14) 0.20615(15) 0.62912(7) 0.0464(4) Uani 1 1 d . . . . .
H15 H 0.830306 0.233483 0.657124 0.056 Uiso 1 1 calc R U . . .
C16 C 0.92449(15) 0.17139(17) 0.61673(7) 0.0543(5) Uani 1 1 d . . . . .
H16 H 0.989071 0.178250 0.636309 0.065 Uiso 1 1 calc R U . . .
C17 C 0.92664(16) 0.12770(17) 0.57684(8) 0.0572(5) Uani 1 1 d . . . . .
H17 H 0.991918 0.105410 0.569169 0.069 Uiso 1 1 calc R U . . .
C18 C 0.83027(16) 0.11670(15) 0.54765(7) 0.0492(4) Uani 1 1 d . . . . .
C19 C 0.82146(19) 0.06546(18) 0.50647(7) 0.0606(5) Uani 1 1 d . . . . .
H19 H 0.883620 0.037705 0.497963 0.073 Uiso 1 1 calc R U . . .
C20 C 0.72653(19) 0.05588(18) 0.47955(7) 0.0598(5) Uani 1 1 d . . . . .
H20 H 0.723822 0.020367 0.453174 0.072 Uiso 1 1 calc R U . . .
C21 C 0.62994(17) 0.09903(15) 0.49061(6) 0.0489(4) Uani 1 1 d . . . . .
C22 C 0.52980(18) 0.09432(16) 0.46392(6) 0.0537(5) Uani 1 1 d . . . . .
H22 H 0.521970 0.062279 0.436593 0.064 Uiso 1 1 calc R U . . .
C23 C 0.44291(17) 0.13771(16) 0.47861(7) 0.0538(5) Uani 1 1 d . . . . .
H23 H 0.374848 0.136164 0.461112 0.065 Uiso 1 1 calc R U . . .
C24 C 0.45576(15) 0.18397(15) 0.51943(6) 0.0481(4) Uani 1 1 d . . . . .
H24 H 0.394965 0.212663 0.528704 0.058 Uiso 1 1 calc R U . . .
C25 C 0.63725(14) 0.14760(13) 0.53113(6) 0.0416(4) Uani 1 1 d . . . . .
C26 C 0.73562(14) 0.15563(13) 0.56038(6) 0.0415(4) Uani 1 1 d . . . . .
C27 C 0.62963(13) 0.30103(13) 0.66521(6) 0.0397(3) Uani 1 1 d . . . . .
C28 C 0.64987(18) 0.25719(16) 0.70622(7) 0.0515(5) Uani 1 1 d . . . . .
H28 H 0.642988 0.185717 0.708764 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6801(2) 0.31507(19) 0.74388(7) 0.0627(5) Uani 1 1 d . . . . .
H29 H 0.693977 0.281407 0.770853 0.075 Uiso 1 1 calc R U . . .
C30 C 0.68992(19) 0.4195(2) 0.74253(8) 0.0662(6) Uani 1 1 d . . . . .
H30 H 0.709778 0.457173 0.768279 0.079 Uiso 1 1 calc R U . . .
C31 C 0.67021(16) 0.46926(17) 0.70263(8) 0.0575(5) Uani 1 1 d . . . . .
C32 C 0.6791(2) 0.57792(19) 0.69678(10) 0.0719(7) Uani 1 1 d . . . . .
H32 H 0.695436 0.620244 0.721365 0.086 Uiso 1 1 calc R U . . .
C33 C 0.6648(2) 0.62072(18) 0.65716(11) 0.0759(8) Uani 1 1 d . . . . .
H33 H 0.670538 0.692371 0.654893 0.091 Uiso 1 1 calc R U . . .
C34 C 0.64108(17) 0.56083(16) 0.61795(9) 0.0620(6) Uani 1 1 d . . . . .
C35 C 0.6285(2) 0.59874(18) 0.57550(11) 0.0742(7) Uani 1 1 d . . . . .
H35 H 0.633091 0.669625 0.570536 0.089 Uiso 1 1 calc R U . . .
C36 C 0.6095(2) 0.5320(2) 0.54117(10) 0.0724(7) Uani 1 1 d . . . . .
H36 H 0.603176 0.557063 0.512617 0.087 Uiso 1 1 calc R U . . .
C37 C 0.59939(17) 0.42664(17) 0.54836(8) 0.0577(5) Uani 1 1 d . . . . .
H37 H 0.587611 0.382366 0.524274 0.069 Uiso 1 1 calc R U . . .
C38 C 0.62923(14) 0.45416(14) 0.62327(7) 0.0487(4) Uani 1 1 d . . . . .
C39 C 0.64232(14) 0.40848(14) 0.66481(7) 0.0469(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9933(16) . ?
Fe1 N2 2.0216(15) . ?
Fe1 N3 1.9799(16) . ?
Fe1 C1 1.9586(17) . ?
Fe1 C14 1.9516(17) . ?
Fe1 C27 1.9443(18) . ?
K1 O1 2.8345(18) . ?
K1 O2 2.8587(18) . ?
K1 O3 2.7946(18) . ?
K1 O4 2.761(2) . ?
K1 O5 2.815(2) . ?
K1 O6 2.820(2) . ?
K1 N4 3.023(3) . ?
K1 N5 3.014(3) . ?
O1 C41 1.416(4) . ?
O1 C42 1.421(3) . ?
O2 C43 1.418(3) . ?
O2 C44 1.411(4) . ?
O3 C47 1.409(5) . ?
O3 C48 1.410(5) . ?
O4 C49 1.432(5) . ?
O4 C50 1.395(5) . ?
O5 C53 1.377(6) . ?
O5 C54 1.417(5) . ?
O6 C55 1.423(5) . ?
O6 C56 1.418(5) . ?
N4 C40 1.468(5) . ?
N4 C46 1.460(5) . ?
N4 C52 1.476(6) . ?
N5 C45 1.475(5) . ?
N5 C51 1.474(4) . ?
N5 C57 1.460(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 C41 1.511(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 C43 1.466(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 C45 1.506(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 C47 1.505(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 C49 1.459(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 C51 1.502(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 C53 1.496(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 C55 1.465(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 C57 1.496(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
N1 C11 1.349(2) . ?
N1 C12 1.380(2) . ?
N2 C24 1.340(2) . ?
N2 C25 1.377(2) . ?
N3 C37 1.353(3) . ?
N3 C38 1.392(3) . ?
C1 C2 1.387(2) . ?
C1 C13 1.414(2) . ?
C2 H2 0.9400 . ?
C2 C3 1.397(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.375(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.400(3) . ?
C5 C6 1.438(3) . ?
C5 C13 1.413(2) . ?
C6 H6 0.9400 . ?
C6 C7 1.350(3) . ?
C7 H7 0.9400 . ?
C7 C8 1.433(3) . ?
C8 C9 1.407(3) . ?
C8 C12 1.414(2) . ?
C9 H9 0.9400 . ?
C9 C10 1.370(3) . ?
C10 H10 0.9400 . ?
C10 C11 1.397(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.419(2) . ?
C14 C15 1.391(3) . ?
C14 C26 1.420(3) . ?
C15 H15 0.9400 . ?
C15 C16 1.406(3) . ?
C16 H16 0.9400 . ?
C16 C17 1.373(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.403(3) . ?
C18 C19 1.436(3) . ?
C18 C26 1.412(3) . ?
C19 H19 0.9400 . ?
C19 C20 1.353(3) . ?
C20 H20 0.9400 . ?
C20 C21 1.434(3) . ?
C21 C22 1.397(3) . ?
C21 C25 1.403(3) . ?
C22 H22 0.9400 . ?
C22 C23 1.376(3) . ?
C23 H23 0.9400 . ?
C23 C24 1.395(3) . ?
C24 H24 0.9400 . ?
C25 C26 1.420(3) . ?
C27 C28 1.387(3) . ?
C27 C39 1.410(3) . ?
C28 H28 0.9400 . ?
C28 C29 1.396(3) . ?
C29 H29 0.9400 . ?
C29 C30 1.368(4) . ?
C30 H30 0.9400 . ?
C30 C31 1.390(4) . ?
C31 C32 1.434(3) . ?
C31 C39 1.418(3) . ?
C32 H32 0.9400 . ?
C32 C33 1.342(4) . ?
C33 H33 0.9400 . ?
C33 C34 1.441(4) . ?
C34 C35 1.398(4) . ?
C34 C38 1.411(3) . ?
C35 H35 0.9400 . ?
C35 C36 1.371(4) . ?
C36 H36 0.9400 . ?
C36 C37 1.400(3) . ?
C37 H37 0.9400 . ?
C38 C39 1.411(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 89.74(6) . . ?
N3 Fe1 N1 92.44(7) . . ?
N3 Fe1 N2 93.51(7) . . ?
C1 Fe1 N1 82.70(7) . . ?
C1 Fe1 N2 89.92(6) . . ?
C1 Fe1 N3 174.04(7) . . ?
C14 Fe1 N1 170.58(7) . . ?
C14 Fe1 N2 82.70(7) . . ?
C14 Fe1 N3 93.60(7) . . ?
C14 Fe1 C1 91.66(7) . . ?
C27 Fe1 N1 94.02(7) . . ?
C27 Fe1 N2 175.12(7) . . ?
C27 Fe1 N3 83.23(7) . . ?
C27 Fe1 C1 93.64(7) . . ?
C27 Fe1 C14 93.85(7) . . ?
O1 K1 O2 59.82(5) . . ?
O1 K1 N4 60.32(7) . . ?
O1 K1 N5 119.22(6) . . ?
O2 K1 N4 119.62(7) . . ?
O2 K1 N5 60.23(7) . . ?
O3 K1 O1 95.87(6) . . ?
O3 K1 O2 118.62(6) . . ?
O3 K1 O5 94.61(7) . . ?
O3 K1 O6 132.59(6) . . ?
O3 K1 N4 61.16(8) . . ?
O3 K1 N5 120.73(8) . . ?
O4 K1 O1 134.40(7) . . ?
O4 K1 O2 95.19(7) . . ?
O4 K1 O3 61.27(8) . . ?
O4 K1 O5 118.65(8) . . ?
O4 K1 O6 94.37(8) . . ?
O4 K1 N4 121.71(8) . . ?
O4 K1 N5 60.09(8) . . ?
O5 K1 O1 100.91(7) . . ?
O5 K1 O2 141.69(6) . . ?
O5 K1 O6 60.25(8) . . ?
O5 K1 N4 58.63(9) . . ?
O5 K1 N5 120.12(9) . . ?
O6 K1 O1 126.28(6) . . ?
O6 K1 O2 102.53(6) . . ?
O6 K1 N4 118.23(9) . . ?
O6 K1 N5 60.31(9) . . ?
N5 K1 N4 178.05(9) . . ?
C41 O1 K1 118.79(18) . . ?
C41 O1 C42 112.5(3) . . ?
C42 O1 K1 112.87(16) . . ?
C43 O2 K1 114.25(15) . . ?
C44 O2 K1 113.85(17) . . ?
C44 O2 C43 111.9(2) . . ?
C47 O3 K1 115.9(2) . . ?
C47 O3 C48 110.6(3) . . ?
C48 O3 K1 111.8(2) . . ?
C49 O4 K1 114.8(2) . . ?
C50 O4 K1 119.2(2) . . ?
C50 O4 C49 112.3(3) . . ?
C53 O5 K1 119.9(3) . . ?
C53 O5 C54 110.1(4) . . ?
C54 O5 K1 115.2(2) . . ?
C55 O6 K1 111.2(2) . . ?
C56 O6 K1 117.6(2) . . ?
C56 O6 C55 112.2(3) . . ?
C40 N4 K1 108.37(19) . . ?
C40 N4 C52 110.0(3) . . ?
C46 N4 K1 106.0(2) . . ?
C46 N4 C40 110.6(4) . . ?
C46 N4 C52 111.3(4) . . ?
C52 N4 K1 110.4(3) . . ?
C45 N5 K1 109.8(2) . . ?
C51 N5 K1 108.6(2) . . ?
C51 N5 C45 109.6(3) . . ?
C57 N5 K1 107.9(2) . . ?
C57 N5 C45 110.5(3) . . ?
C57 N5 C51 110.3(3) . . ?
N4 C40 H40A 108.8 . . ?
N4 C40 H40B 108.8 . . ?
N4 C40 C41 114.0(3) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
O1 C41 C40 109.9(3) . . ?
O1 C41 H41A 109.7 . . ?
O1 C41 H41B 109.7 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O1 C42 H42A 109.8 . . ?
O1 C42 H42B 109.8 . . ?
O1 C42 C43 109.6(2) . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
O2 C43 C42 110.0(2) . . ?
O2 C43 H43A 109.7 . . ?
O2 C43 H43B 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
O2 C44 H44A 109.9 . . ?
O2 C44 H44B 109.9 . . ?
O2 C44 C45 109.0(3) . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
N5 C45 C44 113.3(3) . . ?
N5 C45 H45A 108.9 . . ?
N5 C45 H45B 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
N4 C46 H46A 108.9 . . ?
N4 C46 H46B 108.9 . . ?
N4 C46 C47 113.4(4) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
O3 C47 C46 108.7(3) . . ?
O3 C47 H47A 110.0 . . ?
O3 C47 H47B 110.0 . . ?
C46 C47 H47A 110.0 . . ?
C46 C47 H47B 110.0 . . ?
H47A C47 H47B 108.3 . . ?
O3 C48 H48A 109.7 . . ?
O3 C48 H48B 109.7 . . ?
O3 C48 C49 109.8(3) . . ?
H48A C48 H48B 108.2 . . ?
C49 C48 H48A 109.7 . . ?
C49 C48 H48B 109.7 . . ?
O4 C49 C48 110.7(3) . . ?
O4 C49 H49A 109.5 . . ?
O4 C49 H49B 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
O4 C50 H50A 109.9 . . ?
O4 C50 H50B 109.9 . . ?
O4 C50 C51 108.7(3) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
N5 C51 C50 113.6(3) . . ?
N5 C51 H51A 108.8 . . ?
N5 C51 H51B 108.8 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
N4 C52 H52A 108.9 . . ?
N4 C52 H52B 108.9 . . ?
N4 C52 C53 113.4(3) . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
O5 C53 C52 108.2(4) . . ?
O5 C53 H53A 110.1 . . ?
O5 C53 H53B 110.1 . . ?
C52 C53 H53A 110.1 . . ?
C52 C53 H53B 110.1 . . ?
H53A C53 H53B 108.4 . . ?
O5 C54 H54A 109.9 . . ?
O5 C54 H54B 109.9 . . ?
O5 C54 C55 109.0(3) . . ?
H54A C54 H54B 108.3 . . ?
C55 C54 H54A 109.9 . . ?
C55 C54 H54B 109.9 . . ?
O6 C55 C54 109.6(3) . . ?
O6 C55 H55A 109.8 . . ?
O6 C55 H55B 109.8 . . ?
C54 C55 H55A 109.8 . . ?
C54 C55 H55B 109.8 . . ?
H55A C55 H55B 108.2 . . ?
O6 C56 H56A 109.9 . . ?
O6 C56 H56B 109.9 . . ?
O6 C56 C57 108.8(3) . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 H56A 109.9 . . ?
C57 C56 H56B 109.9 . . ?
N5 C57 C56 113.8(3) . . ?
N5 C57 H57A 108.8 . . ?
N5 C57 H57B 108.8 . . ?
C56 C57 H57A 108.8 . . ?
C56 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C11 N1 Fe1 130.18(14) . . ?
C11 N1 C12 116.42(16) . . ?
C12 N1 Fe1 113.16(11) . . ?
C24 N2 Fe1 130.22(13) . . ?
C24 N2 C25 116.33(16) . . ?
C25 N2 Fe1 113.33(12) . . ?
C37 N3 Fe1 130.75(15) . . ?
C37 N3 C38 116.42(17) . . ?
C38 N3 Fe1 112.82(13) . . ?
C2 C1 Fe1 132.79(13) . . ?
C2 C1 C13 114.43(15) . . ?
C13 C1 Fe1 112.71(12) . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.57(17) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.66(18) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.11(17) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 124.70(18) . . ?
C4 C5 C13 117.64(17) . . ?
C13 C5 C6 117.66(17) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.93(18) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.70(18) . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C7 125.31(19) . . ?
C9 C8 C12 117.53(19) . . ?
C12 C8 C7 117.16(18) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.93(19) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
N1 C11 C10 122.9(2) . . ?
N1 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
N1 C12 C8 123.54(17) . . ?
N1 C12 C13 114.93(15) . . ?
C8 C12 C13 121.53(17) . . ?
C1 C13 C12 115.54(15) . . ?
C5 C13 C1 124.50(16) . . ?
C5 C13 C12 119.96(16) . . ?
C15 C14 Fe1 132.65(14) . . ?
C15 C14 C26 114.47(16) . . ?
C26 C14 Fe1 112.87(12) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.16(19) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.83(19) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.24(18) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 124.15(18) . . ?
C17 C18 C26 117.63(18) . . ?
C26 C18 C19 118.18(18) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.06(19) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.1(2) . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 124.12(19) . . ?
C22 C21 C25 118.54(19) . . ?
C25 C21 C20 117.34(18) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.39(19) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.04(19) . . ?
C24 C23 H23 120.0 . . ?
N2 C24 C23 123.54(19) . . ?
N2 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
N2 C25 C21 123.15(17) . . ?
N2 C25 C26 114.49(16) . . ?
C21 C25 C26 122.35(17) . . ?
C18 C26 C14 124.59(17) . . ?
C18 C26 C25 118.90(17) . . ?
C25 C26 C14 116.50(15) . . ?
C28 C27 Fe1 132.58(14) . . ?
C28 C27 C39 114.40(17) . . ?
C39 C27 Fe1 113.02(14) . . ?
C27 C28 H28 118.7 . . ?
C27 C28 C29 122.56(19) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.7(2) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(2) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C32 124.6(2) . . ?
C30 C31 C39 118.0(2) . . ?
C39 C31 C32 117.4(2) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.7(2) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.4(2) . . ?
C34 C33 H33 118.8 . . ?
C35 C34 C33 126.1(2) . . ?
C35 C34 C38 117.5(2) . . ?
C38 C34 C33 116.4(2) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
N3 C37 C36 122.6(2) . . ?
N3 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
N3 C38 C34 123.4(2) . . ?
N3 C38 C39 114.98(16) . . ?
C34 C38 C39 121.7(2) . . ?
C27 C39 C31 124.1(2) . . ?
C27 C39 C38 115.50(17) . . ?
C38 C39 C31 120.34(18) . . ?

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 N1 C11 C10 172.34(17) . . . . ?
Fe1 N1 C12 C8 -172.33(14) . . . . ?
Fe1 N1 C12 C13 8.0(2) . . . . ?
Fe1 N2 C24 C23 -175.19(14) . . . . ?
Fe1 N2 C25 C21 175.28(14) . . . . ?
Fe1 N2 C25 C26 -3.71(18) . . . . ?
Fe1 N3 C37 C36 175.43(17) . . . . ?
Fe1 N3 C38 C34 -176.19(16) . . . . ?
Fe1 N3 C38 C39 4.9(2) . . . . ?
Fe1 C1 C2 C3 -175.61(15) . . . . ?
Fe1 C1 C13 C5 173.98(13) . . . . ?
Fe1 C1 C13 C12 -5.98(19) . . . . ?
Fe1 C14 C15 C16 -179.08(15) . . . . ?
Fe1 C14 C26 C18 -178.79(15) . . . . ?
Fe1 C14 C26 C25 -0.1(2) . . . . ?
Fe1 C27 C28 C29 -179.10(17) . . . . ?
Fe1 C27 C39 C31 177.58(15) . . . . ?
Fe1 C27 C39 C38 -4.7(2) . . . . ?
K1 O1 C41 C40 -45.4(4) . . . . ?
K1 O1 C42 C43 53.4(3) . . . . ?
K1 O2 C43 C42 45.0(3) . . . . ?
K1 O2 C44 C45 -58.2(4) . . . . ?
K1 O3 C47 C46 -52.8(4) . . . . ?
K1 O3 C48 C49 53.1(4) . . . . ?
K1 O4 C49 C48 42.2(4) . . . . ?
K1 O4 C50 C51 -52.9(4) . . . . ?
K1 O5 C53 C52 -53.8(4) . . . . ?
K1 O5 C54 C55 43.8(3) . . . . ?
K1 O6 C55 C54 55.7(3) . . . . ?
K1 O6 C56 C57 -49.4(4) . . . . ?
K1 N4 C40 C41 -46.6(4) . . . . ?
K1 N4 C46 C47 -46.9(4) . . . . ?
K1 N4 C52 C53 -39.7(5) . . . . ?
K1 N5 C45 C44 -39.1(4) . . . . ?
K1 N5 C51 C50 -40.8(4) . . . . ?
K1 N5 C57 C56 -46.8(4) . . . . ?
O1 C42 C43 O2 -66.9(3) . . . . ?
O2 C44 C45 N5 67.1(5) . . . . ?
O3 C48 C49 O4 -64.9(4) . . . . ?
O4 C50 C51 N5 63.2(4) . . . . ?
O5 C54 C55 O6 -67.7(3) . . . . ?
O6 C56 C57 N5 66.5(5) . . . . ?
N4 C40 C41 O1 63.5(4) . . . . ?
N4 C46 C47 O3 70.2(5) . . . . ?
N4 C52 C53 O5 62.1(5) . . . . ?
C40 N4 C46 C47 -164.2(4) . . . . ?
C40 N4 C52 C53 79.8(5) . . . . ?
C41 O1 C42 C43 -168.8(3) . . . . ?
C42 O1 C41 C40 179.5(3) . . . . ?
C43 O2 C44 C45 170.5(3) . . . . ?
C44 O2 C43 C42 176.2(3) . . . . ?
C45 N5 C51 C50 79.2(4) . . . . ?
C45 N5 C57 C56 -166.9(4) . . . . ?
C46 N4 C40 C41 69.3(4) . . . . ?
C46 N4 C52 C53 -157.2(4) . . . . ?
C47 O3 C48 C49 -176.1(3) . . . . ?
C48 O3 C47 C46 178.6(4) . . . . ?
C49 O4 C50 C51 168.6(3) . . . . ?
C50 O4 C49 C48 -177.4(3) . . . . ?
C51 N5 C45 C44 -158.3(4) . . . . ?
C51 N5 C57 C56 71.8(5) . . . . ?
C52 N4 C40 C41 -167.3(4) . . . . ?
C52 N4 C46 C47 73.1(5) . . . . ?
C53 O5 C54 C55 -176.8(3) . . . . ?
C54 O5 C53 C52 169.0(3) . . . . ?
C55 O6 C56 C57 179.8(3) . . . . ?
C56 O6 C55 C54 -170.3(3) . . . . ?
C57 N5 C45 C44 79.9(5) . . . . ?
C57 N5 C51 C50 -158.9(4) . . . . ?
N1 C12 C13 C1 -1.4(2) . . . . ?
N1 C12 C13 C5 178.62(15) . . . . ?
N2 C25 C26 C14 2.5(2) . . . . ?
N2 C25 C26 C18 -178.66(16) . . . . ?
N3 C38 C39 C27 -0.2(2) . . . . ?
N3 C38 C39 C31 177.63(17) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C2 C1 C13 C5 -3.3(2) . . . . ?
C2 C1 C13 C12 176.71(15) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C3 C4 C5 C6 -179.85(18) . . . . ?
C3 C4 C5 C13 -0.4(3) . . . . ?
C4 C5 C6 C7 177.53(19) . . . . ?
C4 C5 C13 C1 3.1(3) . . . . ?
C4 C5 C13 C12 -176.95(16) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C6 C5 C13 C1 -177.41(16) . . . . ?
C6 C5 C13 C12 2.5(2) . . . . ?
C6 C7 C8 C9 -177.5(2) . . . . ?
C6 C7 C8 C12 1.9(3) . . . . ?
C7 C8 C9 C10 178.4(2) . . . . ?
C7 C8 C12 N1 179.20(17) . . . . ?
C7 C8 C12 C13 -1.2(3) . . . . ?
C8 C9 C10 C11 1.9(4) . . . . ?
C8 C12 C13 C1 178.93(16) . . . . ?
C8 C12 C13 C5 -1.0(3) . . . . ?
C9 C8 C12 N1 -1.4(3) . . . . ?
C9 C8 C12 C13 178.24(18) . . . . ?
C9 C10 C11 N1 -0.7(4) . . . . ?
C11 N1 C12 C8 2.6(3) . . . . ?
C11 N1 C12 C13 -177.09(17) . . . . ?
C12 N1 C11 C10 -1.5(3) . . . . ?
C12 C8 C9 C10 -0.9(3) . . . . ?
C13 C1 C2 C3 1.0(3) . . . . ?
C13 C5 C6 C7 -1.9(3) . . . . ?
C14 C15 C16 C17 -2.1(3) . . . . ?
C15 C14 C26 C18 0.3(3) . . . . ?
C15 C14 C26 C25 179.02(16) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C19 -175.2(2) . . . . ?
C16 C17 C18 C26 2.6(3) . . . . ?
C17 C18 C19 C20 179.4(2) . . . . ?
C17 C18 C26 C14 -2.6(3) . . . . ?
C17 C18 C26 C25 178.66(18) . . . . ?
C18 C19 C20 C21 1.5(4) . . . . ?
C19 C18 C26 C14 175.29(18) . . . . ?
C19 C18 C26 C25 -3.4(3) . . . . ?
C19 C20 C21 C22 178.3(2) . . . . ?
C19 C20 C21 C25 -2.6(3) . . . . ?
C20 C21 C22 C23 179.2(2) . . . . ?
C20 C21 C25 N2 -178.25(17) . . . . ?
C20 C21 C25 C26 0.7(3) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C21 C25 C26 C14 -176.46(16) . . . . ?
C21 C25 C26 C18 2.3(3) . . . . ?
C22 C21 C25 N2 0.9(3) . . . . ?
C22 C21 C25 C26 179.79(17) . . . . ?
C22 C23 C24 N2 0.4(3) . . . . ?
C24 N2 C25 C21 -1.2(2) . . . . ?
C24 N2 C25 C26 179.82(15) . . . . ?
C25 N2 C24 C23 0.6(3) . . . . ?
C25 C21 C22 C23 0.1(3) . . . . ?
C26 C14 C15 C16 2.1(3) . . . . ?
C26 C18 C19 C20 1.6(3) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C28 C27 C39 C31 -1.8(3) . . . . ?
C28 C27 C39 C38 175.93(17) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C29 C30 C31 C32 -179.1(2) . . . . ?
C29 C30 C31 C39 -1.1(3) . . . . ?
C30 C31 C32 C33 176.2(2) . . . . ?
C30 C31 C39 C27 2.3(3) . . . . ?
C30 C31 C39 C38 -175.31(19) . . . . ?
C31 C32 C33 C34 -0.8(4) . . . . ?
C32 C31 C39 C27 -179.47(19) . . . . ?
C32 C31 C39 C38 2.9(3) . . . . ?
C32 C33 C34 C35 -177.8(3) . . . . ?
C32 C33 C34 C38 2.4(4) . . . . ?
C33 C34 C35 C36 177.8(2) . . . . ?
C33 C34 C38 N3 179.81(19) . . . . ?
C33 C34 C38 C39 -1.3(3) . . . . ?
C34 C35 C36 C37 1.9(4) . . . . ?
C34 C38 C39 C27 -179.13(18) . . . . ?
C34 C38 C39 C31 -1.3(3) . . . . ?
C35 C34 C38 N3 0.0(3) . . . . ?
C35 C34 C38 C39 178.85(19) . . . . ?
C35 C36 C37 N3 1.1(4) . . . . ?
C37 N3 C38 C34 2.8(3) . . . . ?
C37 N3 C38 C39 -176.10(17) . . . . ?
C38 N3 C37 C36 -3.4(3) . . . . ?
C38 C34 C35 C36 -2.4(3) . . . . ?
C39 C27 C28 C29 0.1(3) . . . . ?
C39 C31 C32 C33 -1.9(4) . . . . ?

_olex2_submission_original_sample_id neinw64
_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 1.914
_oxdiff_exptl_absorpt_empirical_full_min 0.568
####################################################################### 
# 
# 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_neiar24
_database_code_depnum_ccdc_archive 'CCDC 2374640'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;

_vrf_PLAT301_neiar24             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 48% 
RESPONSE: Part of the 222-cryptand ligand complexing atom K2 is
modeled as disordered over two positions (0.757(5):0.243(5)).
;

_vrf_PLAT302_neiar24             
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd  7,9  ) .. 100% 
RESPONSE: Tetrahydrofuran (thf) molecule O15/C117-C120 is modeled
as disordered over two positions (0.634(9):0.366(9)).
;

_vrf_PLAT860_neiar24             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 200 
RESPONSE: Analogous bond lengths and angle between the two
positions of the disordered species were restrained to be
similar. Anisotropic displacement parameters for proximal
atoms were restrained to be similar.
;

_audit_creation_date             2023-06-26
_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_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H30 Fe N3, C18 H36 K N2 O6, 1.5(C4 H8 O), 0.5(C4 H10 O)'
_chemical_formula_sum            'C62 H83 Fe K N5 O8'
_chemical_formula_weight         1121.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.7676(2)
_cell_length_b                   19.7393(2)
_cell_length_c                   20.0446(2)
_cell_angle_alpha                114.6990(10)
_cell_angle_beta                 111.7550(10)
_cell_angle_gamma                91.6040(10)
_cell_volume                     5791.03(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40237
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      76.6340
_cell_measurement_theta_min      3.4120
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.659
_exptl_absorpt_coefficient_mu    3.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            89789
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.978
_diffrn_reflns_theta_min         3.301
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -33.00   0.50    4.50    --  -47.09 -52.00 104.00  170
  2  ω    -49.00  25.00   0.50    4.50    --  -47.09  52.00-110.00  148
  3  ω    -24.00  61.00   0.50    4.50    --   47.09 -52.00 104.00  170
  4  ω     34.00 120.00   0.50    4.50    --   47.09  52.00-110.00  172
  5  ω    -31.00  26.00   0.50    4.50    --  -47.09  38.00-180.00  114
  6  ω    -55.00  24.00   0.50    4.50    --  -47.09  57.00-120.00  158
  7  ω     -5.00  21.00   0.50    4.50    --  -47.09  19.00-180.00   52
  8  ω    -25.00  29.00   0.50    4.50    --   47.09 -19.00   0.00  108
  9  ω     34.00  89.00   0.50    4.50    --   47.09-125.00 -30.00  110
 10  ω   -163.00 -78.00   0.50   18.00    --  -91.75 -52.00 104.00  170
 11  ω    -49.00 -19.00   0.50   18.00    --  -91.75  52.00-110.00   60
 12  ω   -104.00 -78.00   0.50   18.00    --  -91.75  77.00   0.00   52
 13  ω   -104.00 -79.00   0.50   18.00    --  -91.75 -45.00 -30.00   50
 14  ω    -52.00 -26.00   0.50   18.00    --  -91.75  61.00-150.00   52
 15  ω    -63.00 -22.00   0.50   18.00    --  -91.75  61.00 -30.00   82
 16  ω   -153.00-127.00   0.50   18.00    --  -91.75 -45.00 -30.00   52
 17  ω    -62.00 -19.00   0.50   18.00    --  -91.75  61.00  60.00   86
 18  ω    -62.00 -36.00   0.50   18.00    --  -91.75  77.00   0.00   52
 19  ω     95.00 178.00   0.50   18.00    --  108.41  52.00-110.00  166
 20  ω     36.00  69.00   0.50   18.00    --  108.41 -52.00 104.00   66
 21  ω     78.00 105.00   0.50   18.00    --  108.41 -94.00 -60.00   54
 22  ω     37.00  69.00   0.50   18.00    --  108.41 -94.00 -60.00   64
 23  ω     73.00 105.00   0.50   18.00    --  108.41 -94.00 120.00   64
 24  ω    117.00 178.00   0.50   18.00    --  108.41   0.00 -60.00  122
 25  ω     36.00  89.00   0.50   18.00    --  108.41 -94.00  60.00  106
 26  ω    102.00 178.00   0.50   18.00    --  108.41 125.00  90.00  152
 27  ω     98.00 172.00   0.50   18.00    --  108.41  61.00 150.00  148
 28  ω     44.00 111.00   0.50   18.00    --  108.41-125.00 -90.00  134
 29  ω     41.00  70.00   0.50   18.00    --  108.41 -61.00-120.00   58
 30  ω     44.00  91.00   0.50   18.00    --  108.41-125.00  60.00   94
 31  ω     45.00  74.00   0.50   18.00    --  108.41 -61.00  30.00   58
 32  ω     79.00 128.00   0.50   18.00    --  108.41 -77.00 120.00   98
 33  ω     39.00  71.00   0.50   18.00    --  108.41 -77.00 120.00   64
 34  ω     78.00 104.00   0.50   18.00    --  108.41 -94.00-120.00   52
 35  ω    117.00 177.00   0.50   18.00    --  108.41   0.00-150.00  120
 36  ω     96.00 160.00   0.50   18.00    --  108.41  45.00 120.00  128
 37  ω     36.00 105.00   0.50   18.00    --  108.41 -94.00   0.00  138
 38  ω    123.00 149.00   0.50   18.00    --  108.41   0.00-120.00   52
 39  ω    115.00 178.00   0.50   18.00    --  108.41   0.00  60.00  126
 40  ω     97.00 153.00   0.50   18.00    --  108.41  45.00-180.00  112
 41  ω     36.00 103.00   0.50   18.00    --  108.41 -94.00  90.00  134
 42  ω     57.00 104.00   0.50   18.00    --  108.41 -94.00  30.00   94
 43  ω     59.00 110.00   0.50   18.00    --  108.41-125.00-120.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0553220000
_diffrn_orient_matrix_UB_12      -0.0557957000
_diffrn_orient_matrix_UB_13      0.0070947000
_diffrn_orient_matrix_UB_21      -0.0765368000
_diffrn_orient_matrix_UB_22      0.0031453000
_diffrn_orient_matrix_UB_23      -0.0668846000
_diffrn_orient_matrix_UB_31      0.0150435000
_diffrn_orient_matrix_UB_32      -0.0679708000
_diffrn_orient_matrix_UB_33      -0.0646077000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20234
_reflns_number_total             23903
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1559
_refine_ls_number_reflns         23903
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.022
_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)+(0.0561P)²+6.6799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1351
_refine_special_details          
;
Part of the 222-cryptand ligand complexing atom K2 is
modeled as disordered over two positions (0.757(5):0.243(5)).
Tetrahydrofuran (thf) molecule O15/C117-C120 is modeled
as disordered over two positions (0.634(9):0.366(9)).

Analogous bond lengths and angle between the two
positions of the disordered species were restrained to be
similar. Anisotropic displacement parameters for proximal
atoms were restrained to be similar.
;
_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
 O8-C95 \\sim O8-C95'
 with sigma of 0.02
 O9-C99 \\sim O9-C99'
 with sigma of 0.02
 O10-C100 \\sim O10'-C00'
 with sigma of 0.02
 O10-C101 \\sim O10'-C01'
 with sigma of 0.02
 O11-C105 \\sim O11-C05'
 with sigma of 0.02
 O12-C106 \\sim O12'-C06'
 with sigma of 0.02
 O12-C107 \\sim O12'-C07'
 with sigma of 0.02
 N10-C96 \\sim N10'-C96'
 with sigma of 0.02
 N10-C102 \\sim N10'-C02'
 with sigma of 0.02
 N10-C108 \\sim N10'-C08'
 with sigma of 0.02
 C95-C96 \\sim C95'-C96'
 with sigma of 0.02
 C99-C100 \\sim C99'-C00'
 with sigma of 0.02
 C101-C102 \\sim C01'-C02'
 with sigma of 0.02
 C105-C106 \\sim C05'-C06'
 with sigma of 0.02
 C107-C108 \\sim C07'-C08'
 with sigma of 0.02
 O8-C96 \\sim O8-C96'
 with sigma of 0.04
 O9-C100 \\sim O9-C00'
 with sigma of 0.04
 O10-C99 \\sim O10'-C99'
 with sigma of 0.04
 O10-C102 \\sim O10'-C02'
 with sigma of 0.04
 O11-C106 \\sim O11-C06'
 with sigma of 0.04
 O12-C105 \\sim O12'-C05'
 with sigma of 0.04
 O12-C108 \\sim O12'-C08'
 with sigma of 0.04
 N10-C95 \\sim N10'-C95'
 with sigma of 0.04
 N10-C101 \\sim N10'-C01'
 with sigma of 0.04
 N10-C107 \\sim N10'-C07'
 with sigma of 0.04
 C96-C102 \\sim C96'-C02'
 with sigma of 0.04
 C96-C108 \\sim C96'-C08'
 with sigma of 0.04
 C100-C101 \\sim C00'-C01'
 with sigma of 0.04
 C102-C108 \\sim C02'-C08'
 with sigma of 0.04
 C106-C107 \\sim C06'-C07'
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.2A
4. Same fragment restrains
{O15, C120, C119, C118, C117} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15, C117, C118, C119, C120}
{O15, C117, C118, C119, C120} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15', C17', C18', C19', C20'}
5. Others
 Sof(O15')=Sof(C17')=Sof(H17A)=Sof(H17B)=Sof(C18')=Sof(H18A)=Sof(H18B)=
 Sof(C19')=Sof(H19A)=Sof(H19B)=Sof(C20')=Sof(H20A)=Sof(H20B)=1-FVAR(1)
 Sof(O15)=Sof(C117)=Sof(H11G)=Sof(H11H)=Sof(C118)=Sof(H11I)=Sof(H11J)=
 Sof(C119)=Sof(H11K)=Sof(H11L)=Sof(C120)=Sof(H12N)=Sof(H12O)=FVAR(1)
 Sof(O10')=Sof(O12')=Sof(N10')=Sof(C00')=Sof(H00A)=Sof(H00B)=Sof(C01')=
 Sof(H01A)=Sof(H01B)=Sof(C02')=Sof(H02A)=Sof(H02B)=Sof(C05')=Sof(H05A)=
 Sof(H05B)=Sof(C06')=Sof(H06A)=Sof(H06B)=Sof(C07')=Sof(H07A)=Sof(H07B)=
 Sof(C08')=Sof(H08A)=Sof(H08B)=Sof(C95')=Sof(H95A)=Sof(H95B)=Sof(C96')=
 Sof(H96A)=Sof(H96B)=Sof(C99')=Sof(H99C)=Sof(H99D)=1-FVAR(2)
 Sof(O10)=Sof(O12)=Sof(N10)=Sof(C95)=Sof(H95C)=Sof(H95D)=Sof(C96)=Sof(H96C)=
 Sof(H96D)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(C101)=
 Sof(H10C)=Sof(H10D)=Sof(C102)=Sof(H10E)=Sof(H10F)=Sof(C105)=Sof(H10K)=
 Sof(H10L)=Sof(C106)=Sof(H10M)=Sof(H10N)=Sof(C107)=Sof(H10O)=Sof(H10P)=
 Sof(C108)=Sof(H10Q)=Sof(H10R)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,
 H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B),
 C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B),
  C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C00'(H00A,
 H00B), C01'(H01A,H01B), C02'(H02A,H02B), C05'(H05A,H05B), C06'(H06A,H06B),
 C07'(H07A,H07B), C08'(H08A,H08B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,
 H93B), C94(H94A,H94B), C95'(H95A,H95B), C95(H95C,H95D), C96'(H96A,H96B),
 C96(H96C,H96D), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C99'(H99C,
 H99D), C100(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F), C103(H10G,H10H),
 C104(H10I,H10J), C105(H10K,H10L), C106(H10M,H10N), C107(H10O,H10P), C108(H10Q,
 H10R), C109(H10S,H10T), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F),
 C17'(H17A,H17B), C18'(H18A,H18B), C19'(H19A,H19B), C20'(H20A,H20B), C117(H11G,
 H11H), C118(H11I,H11J), C119(H11K,H11L), C120(H12N,H12O), C113(H11M,H11N),
 C114(H11O,H11P), C115(H11Q,H11R), C116(H11S,H11T), C122(H12G,H12H), C123(H12I,
 H12J)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C28(H28),
  C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C40(H40),
 C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C50(H50), C52(H52), C53(H53),
  C56(H56), C57(H57), C58(H58), C59(H59), C62(H62), C64(H64), C65(H65),
 C68(H68), C69(H69), C70(H70), C71(H71)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C36(H36A,H36B,H36C), C48(H48A,H48B,
 H48C), C60(H60A,H60B,H60C), C72(H72A,H72B,H72C), C121(H12D,H12E,H12F),
 C124(H12K,H12L,H12M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.90178(2) 0.09735(2) 0.30817(2) 0.02431(8) Uani 1 1 d . . . . .
N1 N 0.84936(12) 0.18514(11) 0.34387(12) 0.0281(4) Uani 1 1 d . . . . .
N2 N 1.00642(12) 0.14777(11) 0.40862(12) 0.0274(4) Uani 1 1 d . . . . .
N3 N 0.85710(12) 0.03986(10) 0.35161(11) 0.0260(4) Uani 1 1 d . . . . .
C1 C 0.93627(14) 0.15265(13) 0.26029(14) 0.0290(5) Uani 1 1 d . . . . .
C2 C 0.98461(16) 0.13551(14) 0.21609(15) 0.0335(5) Uani 1 1 d . . . . .
H2 H 1.003097 0.088931 0.204656 0.040 Uiso 1 1 calc R U . . .
C3 C 1.00697(18) 0.18294(16) 0.18810(17) 0.0395(6) Uani 1 1 d . . . . .
C4 C 0.98002(18) 0.25145(16) 0.20407(18) 0.0417(6) Uani 1 1 d . . . . .
H4 H 0.995470 0.284824 0.186040 0.050 Uiso 1 1 calc R U . . .
C5 C 0.93107(18) 0.27077(15) 0.24594(17) 0.0389(6) Uani 1 1 d . . . . .
H5 H 0.911701 0.316822 0.255441 0.047 Uiso 1 1 calc R U . . .
C6 C 0.90968(16) 0.22279(13) 0.27462(15) 0.0317(5) Uani 1 1 d . . . . .
C7 C 0.85970(16) 0.23958(13) 0.32060(15) 0.0323(5) Uani 1 1 d . . . . .
C8 C 0.82571(19) 0.30426(15) 0.34285(18) 0.0420(6) Uani 1 1 d . . . . .
H8 H 0.833140 0.341592 0.326273 0.050 Uiso 1 1 calc R U . . .
C9 C 0.78141(19) 0.31385(16) 0.38887(19) 0.0459(7) Uani 1 1 d . . . . .
H9 H 0.758546 0.357787 0.404531 0.055 Uiso 1 1 calc R U . . .
C10 C 0.77083(17) 0.25841(15) 0.41185(16) 0.0389(6) Uani 1 1 d . . . . .
H10 H 0.740882 0.263773 0.443762 0.047 Uiso 1 1 calc R U . . .
C11 C 0.80449(15) 0.19548(14) 0.38758(15) 0.0314(5) Uani 1 1 d . . . . .
H11 H 0.795688 0.157104 0.402405 0.038 Uiso 1 1 calc R U . . .
C12 C 1.0597(2) 0.16096(19) 0.1415(2) 0.0544(8) Uani 1 1 d . . . . .
H12A H 1.064408 0.107850 0.127330 0.082 Uiso 1 1 calc R U . . .
H12B H 1.115128 0.194506 0.174861 0.082 Uiso 1 1 calc R U . . .
H12C H 1.033899 0.166233 0.091870 0.082 Uiso 1 1 calc R U . . .
C13 C 0.96577(14) 0.02171(13) 0.27743(14) 0.0274(5) Uani 1 1 d . . . . .
C14 C 0.94321(15) -0.04751(13) 0.20572(16) 0.0321(5) Uani 1 1 d . . . . .
H14 H 0.889151 -0.060519 0.163779 0.038 Uiso 1 1 calc R U . . .
C15 C 0.99573(16) -0.09766(14) 0.19314(17) 0.0357(6) Uani 1 1 d . . . . .
C16 C 1.07498(17) -0.07950(15) 0.25515(19) 0.0417(6) Uani 1 1 d . . . . .
H16 H 1.111277 -0.113660 0.248188 0.050 Uiso 1 1 calc R U . . .
C17 C 1.10089(16) -0.01206(16) 0.32663(17) 0.0387(6) Uani 1 1 d . . . . .
H17 H 1.154960 0.000147 0.368293 0.046 Uiso 1 1 calc R U . . .
C18 C 1.04743(14) 0.03793(13) 0.33732(15) 0.0292(5) Uani 1 1 d . . . . .
C19 C 1.07013(14) 0.11017(14) 0.41029(15) 0.0295(5) Uani 1 1 d . . . . .
C20 C 1.14682(16) 0.14116(16) 0.47800(16) 0.0379(6) Uani 1 1 d . . . . .
H20 H 1.191616 0.116031 0.477791 0.045 Uiso 1 1 calc R U . . .
C21 C 1.15737(17) 0.20828(17) 0.54514(16) 0.0422(6) Uani 1 1 d . . . . .
H21 H 1.208713 0.228770 0.591873 0.051 Uiso 1 1 calc R U . . .
C22 C 1.09226(16) 0.24517(16) 0.54335(16) 0.0380(6) Uani 1 1 d . . . . .
H22 H 1.098109 0.291311 0.588856 0.046 Uiso 1 1 calc R U . . .
C23 C 1.01905(16) 0.21416(14) 0.47487(15) 0.0338(5) Uani 1 1 d . . . . .
H23 H 0.975001 0.240478 0.473774 0.041 Uiso 1 1 calc R U . . .
C24 C 0.96923(19) -0.17024(16) 0.1147(2) 0.0512(8) Uani 1 1 d . . . . .
H24A H 0.914606 -0.171846 0.076223 0.077 Uiso 1 1 calc R U . . .
H24B H 0.966085 -0.214425 0.124880 0.077 Uiso 1 1 calc R U . . .
H24C H 1.009779 -0.171566 0.092004 0.077 Uiso 1 1 calc R U . . .
C25 C 0.79599(14) 0.04390(12) 0.21416(14) 0.0259(4) Uani 1 1 d . . . . .
C26 C 0.75846(15) 0.05275(13) 0.14364(14) 0.0285(5) Uani 1 1 d . . . . .
H26 H 0.790632 0.084245 0.134398 0.034 Uiso 1 1 calc R U . . .
C27 C 0.67658(15) 0.01776(14) 0.08660(14) 0.0314(5) Uani 1 1 d . . . . .
C28 C 0.62975(15) -0.03148(13) 0.09751(14) 0.0316(5) Uani 1 1 d . . . . .
H28 H 0.575093 -0.058162 0.057759 0.038 Uiso 1 1 calc R U . . .
C29 C 0.66306(15) -0.04135(13) 0.16625(14) 0.0302(5) Uani 1 1 d . . . . .
H29 H 0.631067 -0.074673 0.173714 0.036 Uiso 1 1 calc R U . . .
C30 C 0.74349(14) -0.00255(12) 0.22471(14) 0.0262(5) Uani 1 1 d . . . . .
C31 C 0.77858(14) -0.00460(12) 0.30179(14) 0.0271(5) Uani 1 1 d . . . . .
C32 C 0.73922(15) -0.04500(14) 0.32734(16) 0.0328(5) Uani 1 1 d . . . . .
H32 H 0.684021 -0.074044 0.293082 0.039 Uiso 1 1 calc R U . . .
C33 C 0.77996(17) -0.04292(15) 0.40176(16) 0.0373(6) Uani 1 1 d . . . . .
H33 H 0.753111 -0.069508 0.419680 0.045 Uiso 1 1 calc R U . . .
C34 C 0.86154(16) -0.00093(14) 0.45027(15) 0.0337(5) Uani 1 1 d . . . . .
H34 H 0.892103 0.000188 0.501051 0.040 Uiso 1 1 calc R U . . .
C35 C 0.89666(15) 0.03876(13) 0.42297(14) 0.0291(5) Uani 1 1 d . . . . .
H35 H 0.952219 0.067181 0.456371 0.035 Uiso 1 1 calc R U . . .
C36 C 0.63748(18) 0.03349(17) 0.01538(16) 0.0414(6) Uani 1 1 d . . . . .
H36A H 0.584100 0.047064 0.012384 0.062 Uiso 1 1 calc R U . . .
H36B H 0.628566 -0.012236 -0.034523 0.062 Uiso 1 1 calc R U . . .
H36C H 0.674313 0.075891 0.021898 0.062 Uiso 1 1 calc R U . . .
Fe2 Fe 0.60718(2) 0.39708(2) 0.69992(2) 0.02594(9) Uani 1 1 d . . . . .
N4 N 0.60770(13) 0.35226(12) 0.59114(12) 0.0314(4) Uani 1 1 d . . . . .
N5 N 0.52089(12) 0.45387(12) 0.66755(12) 0.0308(4) Uani 1 1 d . . . . .
N6 N 0.52355(13) 0.30783(12) 0.67046(13) 0.0379(5) Uani 1 1 d . . . . .
C37 C 0.68370(15) 0.34129(13) 0.74153(14) 0.0286(5) Uani 1 1 d . . . . .
C38 C 0.77093(15) 0.35894(13) 0.78067(14) 0.0292(5) Uani 1 1 d . . . . .
H38 H 0.799819 0.404095 0.787186 0.035 Uiso 1 1 calc R U . . .
C39 C 0.81759(17) 0.31390(15) 0.81055(16) 0.0368(6) Uani 1 1 d . . . . .
C40 C 0.7762(2) 0.24773(16) 0.80211(19) 0.0473(7) Uani 1 1 d . . . . .
H40 H 0.806957 0.216440 0.821979 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6913(2) 0.22773(16) 0.7653(2) 0.0506(7) Uani 1 1 d . . . . .
H41 H 0.663330 0.182972 0.760342 0.061 Uiso 1 1 calc R U . . .
C42 C 0.64532(18) 0.27319(14) 0.73483(17) 0.0380(6) Uani 1 1 d . . . . .
C43 C 0.55543(19) 0.25538(15) 0.69594(19) 0.0444(7) Uani 1 1 d . . . . .
C44 C 0.5034(2) 0.19267(19) 0.6835(2) 0.0645(10) Uani 1 1 d . . . . .
H44 H 0.526508 0.158598 0.703630 0.077 Uiso 1 1 calc R U . . .
C45 C 0.4191(3) 0.1803(2) 0.6425(3) 0.0781(13) Uani 1 1 d . . . . .
H45 H 0.383340 0.137672 0.633614 0.094 Uiso 1 1 calc R U . . .
C46 C 0.3867(2) 0.2314(2) 0.6141(2) 0.0707(12) Uani 1 1 d . . . . .
H46 H 0.328676 0.222878 0.583719 0.085 Uiso 1 1 calc R U . . .
C47 C 0.44024(17) 0.29523(18) 0.63069(18) 0.0499(8) Uani 1 1 d . . . . .
H47 H 0.417275 0.331039 0.613385 0.060 Uiso 1 1 calc R U . . .
C48 C 0.91072(18) 0.33587(17) 0.85286(18) 0.0452(7) Uani 1 1 d . . . . .
H48A H 0.934036 0.298173 0.820427 0.068 Uiso 1 1 calc R U . . .
H48B H 0.929059 0.337395 0.906092 0.068 Uiso 1 1 calc R U . . .
H48C H 0.929820 0.386358 0.859656 0.068 Uiso 1 1 calc R U . . .
C49 C 0.69364(14) 0.47556(13) 0.72170(14) 0.0261(5) Uani 1 1 d . . . . .
C50 C 0.74220(14) 0.54253(13) 0.79326(14) 0.0271(5) Uani 1 1 d . . . . .
H50 H 0.736200 0.551156 0.841156 0.033 Uiso 1 1 calc R U . . .
C51 C 0.79847(15) 0.59690(13) 0.79817(15) 0.0305(5) Uani 1 1 d . . . . .
C52 C 0.80612(16) 0.58634(15) 0.72751(16) 0.0344(5) Uani 1 1 d . . . . .
H52 H 0.842487 0.623772 0.729120 0.041 Uiso 1 1 calc R U . . .
C53 C 0.76078(16) 0.52153(15) 0.65566(16) 0.0340(5) Uani 1 1 d . . . . .
H53 H 0.766666 0.514075 0.608001 0.041 Uiso 1 1 calc R U . . .
C54 C 0.70613(15) 0.46668(14) 0.65259(14) 0.0290(5) Uani 1 1 d . . . . .
C55 C 0.65648(15) 0.39703(14) 0.57912(14) 0.0308(5) Uani 1 1 d . . . . .
C56 C 0.65307(17) 0.37658(16) 0.50219(15) 0.0383(6) Uani 1 1 d . . . . .
H56 H 0.687654 0.408273 0.495267 0.046 Uiso 1 1 calc R U . . .
C57 C 0.59986(18) 0.31075(17) 0.43636(16) 0.0420(6) Uani 1 1 d . . . . .
H57 H 0.595940 0.297495 0.383662 0.050 Uiso 1 1 calc R U . . .
C58 C 0.55216(17) 0.26425(16) 0.44864(16) 0.0415(6) Uani 1 1 d . . . . .
H58 H 0.515967 0.217868 0.404541 0.050 Uiso 1 1 calc R U . . .
C59 C 0.55786(16) 0.28619(15) 0.52594(14) 0.0358(6) Uani 1 1 d . . . . .
H59 H 0.525417 0.253518 0.533720 0.043 Uiso 1 1 calc R U . . .
C60 C 0.85022(18) 0.66670(15) 0.87696(17) 0.0408(6) Uani 1 1 d . . . . .
H60A H 0.909010 0.664664 0.892877 0.061 Uiso 1 1 calc R U . . .
H60B H 0.833776 0.668146 0.919034 0.061 Uiso 1 1 calc R U . . .
H60C H 0.841529 0.712656 0.870199 0.061 Uiso 1 1 calc R U . . .
C61 C 0.59774(14) 0.44863(12) 0.80278(13) 0.0254(4) Uani 1 1 d . . . . .
C62 C 0.63598(15) 0.44318(13) 0.87548(14) 0.0279(5) Uani 1 1 d . . . . .
H62 H 0.679021 0.415630 0.880318 0.033 Uiso 1 1 calc R U . . .
C63 C 0.61447(15) 0.47566(13) 0.94037(14) 0.0297(5) Uani 1 1 d . . . . .
C64 C 0.55301(15) 0.51860(14) 0.93546(14) 0.0308(5) Uani 1 1 d . . . . .
H64 H 0.538198 0.542032 0.979574 0.037 Uiso 1 1 calc R U . . .
C65 C 0.51418(14) 0.52675(13) 0.86668(14) 0.0303(5) Uani 1 1 d . . . . .
H65 H 0.472977 0.556392 0.863782 0.036 Uiso 1 1 calc R U . . .
C66 C 0.53474(14) 0.49175(13) 0.80072(13) 0.0268(5) Uani 1 1 d . . . . .
C67 C 0.49280(14) 0.49494(13) 0.72494(13) 0.0274(5) Uani 1 1 d . . . . .
C68 C 0.42943(14) 0.53357(13) 0.70767(15) 0.0301(5) Uani 1 1 d . . . . .
H68 H 0.409957 0.560606 0.747562 0.036 Uiso 1 1 calc R U . . .
C69 C 0.39482(15) 0.53294(14) 0.63347(15) 0.0344(5) Uani 1 1 d . . . . .
H69 H 0.351164 0.558626 0.621425 0.041 Uiso 1 1 calc R U . . .
C70 C 0.42527(16) 0.49379(15) 0.57656(15) 0.0367(6) Uani 1 1 d . . . . .
H70 H 0.403569 0.493212 0.525249 0.044 Uiso 1 1 calc R U . . .
C71 C 0.48737(16) 0.45591(15) 0.59574(14) 0.0361(6) Uani 1 1 d . . . . .
H71 H 0.507899 0.429717 0.556499 0.043 Uiso 1 1 calc R U . . .
C72 C 0.65653(18) 0.46682(15) 1.01586(16) 0.0380(6) Uani 1 1 d . . . . .
H72A H 0.698150 0.513523 1.058295 0.057 Uiso 1 1 calc R U . . .
H72B H 0.683696 0.423448 1.004083 0.057 Uiso 1 1 calc R U . . .
H72C H 0.615120 0.457742 1.034325 0.057 Uiso 1 1 calc R U . . .
K1 K 0.12056(3) 0.36563(3) 0.78035(3) 0.02833(11) Uani 1 1 d . . . . .
O1 O 0.16890(12) 0.46326(11) 0.72480(11) 0.0393(4) Uani 1 1 d . . . . .
O2 O 0.26621(11) 0.35774(10) 0.74718(10) 0.0351(4) Uani 1 1 d . . . . .
O3 O 0.07023(11) 0.47208(11) 0.89358(10) 0.0382(4) Uani 1 1 d . . . . .
O4 O 0.19462(11) 0.39632(10) 0.94193(10) 0.0320(4) Uani 1 1 d . . . . .
O5 O -0.03974(11) 0.29479(11) 0.65322(11) 0.0397(4) Uani 1 1 d . . . . .
O6 O 0.06008(12) 0.21050(9) 0.71878(10) 0.0380(4) Uani 1 1 d . . . . .
N7 N 0.00583(14) 0.46238(14) 0.73158(14) 0.0404(5) Uani 1 1 d . . . . .
N8 N 0.23894(14) 0.27339(11) 0.82995(12) 0.0332(5) Uani 1 1 d . . . . .
C73 C 0.0517(2) 0.51952(17) 0.7238(2) 0.0490(7) Uani 1 1 d . . . . .
H73A H 0.087956 0.560496 0.778673 0.059 Uiso 1 1 calc R U . . .
H73B H 0.011610 0.542813 0.695428 0.059 Uiso 1 1 calc R U . . .
C74 C 0.10398(19) 0.48801(18) 0.67903(19) 0.0486(7) Uani 1 1 d . . . . .
H74A H 0.069309 0.444486 0.625434 0.058 Uiso 1 1 calc R U . . .
H74B H 0.127987 0.527826 0.670363 0.058 Uiso 1 1 calc R U . . .
C75 C 0.22769(18) 0.44292(16) 0.69103(17) 0.0419(6) Uani 1 1 d . . . . .
H75A H 0.249309 0.486013 0.685315 0.050 Uiso 1 1 calc R U . . .
H75B H 0.200605 0.398346 0.636631 0.050 Uiso 1 1 calc R U . . .
C76 C 0.29721(17) 0.42385(16) 0.74509(17) 0.0398(6) Uani 1 1 d . . . . .
H76A H 0.340746 0.413988 0.724673 0.048 Uiso 1 1 calc R U . . .
H76B H 0.322148 0.467302 0.800358 0.048 Uiso 1 1 calc R U . . .
C77 C 0.33164(17) 0.33303(16) 0.79206(16) 0.0400(6) Uani 1 1 d . . . . .
H77A H 0.360569 0.373572 0.848760 0.048 Uiso 1 1 calc R U . . .
H77B H 0.372415 0.322180 0.768180 0.048 Uiso 1 1 calc R U . . .
C78 C 0.29522(18) 0.26158(16) 0.78991(17) 0.0405(6) Uani 1 1 d . . . . .
H78A H 0.264611 0.222490 0.732732 0.049 Uiso 1 1 calc R U . . .
H78B H 0.341161 0.241333 0.816254 0.049 Uiso 1 1 calc R U . . .
C79 C -0.0241(2) 0.5019(2) 0.79448(19) 0.0518(8) Uani 1 1 d . . . . .
H79A H -0.069174 0.465583 0.787745 0.062 Uiso 1 1 calc R U . . .
H79B H -0.047848 0.544139 0.786461 0.062 Uiso 1 1 calc R U . . .
C80 C 0.0423(2) 0.53373(18) 0.87914(18) 0.0512(8) Uani 1 1 d . . . . .
H80A H 0.089235 0.568152 0.886049 0.061 Uiso 1 1 calc R U . . .
H80B H 0.019982 0.563568 0.918382 0.061 Uiso 1 1 calc R U . . .
C81 C 0.12509(19) 0.49864(17) 0.97612(16) 0.0455(7) Uani 1 1 d . . . . .
H81A H 0.097087 0.525437 1.011022 0.055 Uiso 1 1 calc R U . . .
H81B H 0.174648 0.535160 0.990557 0.055 Uiso 1 1 calc R U . . .
C82 C 0.15077(18) 0.43222(18) 0.98958(16) 0.0432(7) Uani 1 1 d . . . . .
H82A H 0.186840 0.449981 1.047589 0.052 Uiso 1 1 calc R U . . .
H82B H 0.101121 0.395154 0.974028 0.052 Uiso 1 1 calc R U . . .
C83 C 0.23688(17) 0.34474(15) 0.96576(15) 0.0361(6) Uani 1 1 d . . . . .
H83A H 0.196260 0.302300 0.955688 0.043 Uiso 1 1 calc R U . . .
H83B H 0.273837 0.371420 1.024361 0.043 Uiso 1 1 calc R U . . .
C84 C 0.28743(17) 0.31357(15) 0.91788(15) 0.0366(6) Uani 1 1 d . . . . .
H84A H 0.329733 0.356448 0.931149 0.044 Uiso 1 1 calc R U . . .
H84B H 0.317140 0.278065 0.935277 0.044 Uiso 1 1 calc R U . . .
C85 C -0.06530(18) 0.41303(19) 0.65367(18) 0.0460(7) Uani 1 1 d . . . . .
H85A H -0.047263 0.400094 0.609440 0.055 Uiso 1 1 calc R U . . .
H85B H -0.109409 0.442058 0.645008 0.055 Uiso 1 1 calc R U . . .
C86 C -0.10112(17) 0.34022(19) 0.64861(18) 0.0471(7) Uani 1 1 d . . . . .
H86A H -0.117550 0.351994 0.693700 0.057 Uiso 1 1 calc R U . . .
H86B H -0.151076 0.311803 0.596953 0.057 Uiso 1 1 calc R U . . .
C87 C -0.07318(18) 0.22190(17) 0.64024(17) 0.0457(7) Uani 1 1 d . . . . .
H87A H -0.121968 0.195938 0.587243 0.055 Uiso 1 1 calc R U . . .
H87B H -0.091650 0.227960 0.682955 0.055 Uiso 1 1 calc R U . . .
C88 C -0.00907(19) 0.17467(16) 0.64176(16) 0.0451(7) Uani 1 1 d . . . . .
H88A H -0.033163 0.123294 0.630821 0.054 Uiso 1 1 calc R U . . .
H88B H 0.009354 0.168567 0.599004 0.054 Uiso 1 1 calc R U . . .
C89 C 0.1205(2) 0.16404(14) 0.72171(16) 0.0426(6) Uani 1 1 d . . . . .
H89A H 0.143484 0.160117 0.682499 0.051 Uiso 1 1 calc R U . . .
H89B H 0.094066 0.111948 0.706902 0.051 Uiso 1 1 calc R U . . .
C90 C 0.1890(2) 0.19931(14) 0.80590(16) 0.0415(6) Uani 1 1 d . . . . .
H90A H 0.164412 0.206601 0.844734 0.050 Uiso 1 1 calc R U . . .
H90B H 0.226222 0.163352 0.809583 0.050 Uiso 1 1 calc R U . . .
K2 K 0.35991(4) 0.14084(3) 0.21262(3) 0.03562(12) Uani 1 1 d . . . . .
O7 O 0.34662(11) 0.29250(9) 0.28076(10) 0.0332(4) Uani 1 1 d . . . . .
O8 O 0.33291(14) 0.20248(11) 0.35467(13) 0.0483(5) Uani 1 1 d D . . . .
O9 O 0.52782(12) 0.16997(10) 0.22531(11) 0.0394(4) Uani 1 1 d D . . . .
O10' O 0.4871(4) 0.0595(4) 0.2631(4) 0.0344(13) Uani 0.634(9) 1 d D U P A 2
O10 O 0.4574(8) 0.0460(9) 0.2489(9) 0.045(3) Uani 0.366(9) 1 d D U P A 1
O11 O 0.26518(11) 0.10830(11) 0.05235(11) 0.0407(4) Uani 1 1 d D . . . .
O12' O 0.2192(4) 0.0246(4) 0.1243(5) 0.0462(15) Uani 0.634(9) 1 d D U P A 2
O12 O 0.1951(7) 0.0312(8) 0.1054(8) 0.043(2) Uani 0.366(9) 1 d D U P A 1
N9 N 0.40352(13) 0.24101(11) 0.14956(12) 0.0311(4) Uani 1 1 d . . . . .
N10 N 0.2978(8) 0.0317(6) 0.2604(7) 0.045(2) Uani 0.366(9) 1 d D U P A 1
N10' N 0.3336(4) 0.0405(3) 0.2844(4) 0.0431(14) Uani 0.634(9) 1 d D U P A 2
C00' C 0.5718(5) 0.0896(5) 0.2848(5) 0.0358(15) Uani 0.634(9) 1 d D U P A 2
H00A H 0.605303 0.050826 0.287400 0.043 Uiso 0.634(9) 1 calc R U P A 2
H00B H 0.595306 0.135144 0.338598 0.043 Uiso 0.634(9) 1 calc R U P A 2
C01' C 0.4820(5) 0.0308(4) 0.3155(5) 0.0466(16) Uani 0.634(9) 1 d D U P A 2
H01A H 0.499837 0.073437 0.370777 0.056 Uiso 0.634(9) 1 calc R U P A 2
H01B H 0.519385 -0.005127 0.318160 0.056 Uiso 0.634(9) 1 calc R U P A 2
C02' C 0.3947(6) -0.0093(4) 0.2852(5) 0.0489(17) Uani 0.634(9) 1 d D U P A 2
H02A H 0.377398 -0.050740 0.229421 0.059 Uiso 0.634(9) 1 calc R U P A 2
H02B H 0.393179 -0.033237 0.319430 0.059 Uiso 0.634(9) 1 calc R U P A 2
C05' C 0.1833(5) 0.0633(8) 0.0203(9) 0.049(2) Uani 0.634(9) 1 d D U P A 2
H05A H 0.156814 0.043573 -0.039169 0.058 Uiso 0.634(9) 1 calc R U P A 2
H05B H 0.149194 0.096345 0.043100 0.058 Uiso 0.634(9) 1 calc R U P A 2
C06' C 0.1846(5) -0.0021(5) 0.0392(5) 0.051(2) Uani 0.634(9) 1 d D U P A 2
H06A H 0.127386 -0.032293 0.014374 0.061 Uiso 0.634(9) 1 calc R U P A 2
H06B H 0.218006 -0.035843 0.015915 0.061 Uiso 0.634(9) 1 calc R U P A 2
C07' C 0.2232(6) -0.0371(4) 0.1445(5) 0.061(2) Uani 0.634(9) 1 d D U P A 2
H07A H 0.263812 -0.065826 0.128946 0.073 Uiso 0.634(9) 1 calc R U P A 2
H07B H 0.168247 -0.072609 0.114259 0.073 Uiso 0.634(9) 1 calc R U P A 2
C08' C 0.2489(5) -0.0066(4) 0.2340(5) 0.0530(17) Uani 0.634(9) 1 d D U P A 2
H08A H 0.209580 0.024298 0.249238 0.064 Uiso 0.634(9) 1 calc R U P A 2
H08B H 0.244723 -0.050172 0.245824 0.064 Uiso 0.634(9) 1 calc R U P A 2
C91 C 0.37212(17) 0.31095(14) 0.17998(15) 0.0351(5) Uani 1 1 d . . . . .
H91A H 0.311241 0.299041 0.148347 0.042 Uiso 1 1 calc R U . . .
H91B H 0.396812 0.349814 0.170564 0.042 Uiso 1 1 calc R U . . .
C92 C 0.39080(17) 0.34441(13) 0.26839(15) 0.0351(5) Uani 1 1 d . . . . .
H92A H 0.451183 0.353459 0.300729 0.042 Uiso 1 1 calc R U . . .
H92B H 0.373758 0.393949 0.286156 0.042 Uiso 1 1 calc R U . . .
C93 C 0.35637(18) 0.32492(15) 0.36208(15) 0.0385(6) Uani 1 1 d . . . . .
H93A H 0.339251 0.374518 0.376800 0.046 Uiso 1 1 calc R U . . .
H93B H 0.415435 0.334130 0.398729 0.046 Uiso 1 1 calc R U . . .
C94 C 0.3044(2) 0.27179(17) 0.37151(18) 0.0470(7) Uani 1 1 d . . . . .
H94A H 0.308513 0.295435 0.427430 0.056 Uiso 1 1 calc R U . . .
H94B H 0.245557 0.261299 0.333735 0.056 Uiso 1 1 calc R U . . .
C95' C 0.2989(6) 0.1531(5) 0.3773(6) 0.049(2) Uani 0.634(9) 1 d D U P A 2
H95A H 0.238554 0.133828 0.342665 0.059 Uiso 0.634(9) 1 calc R U P A 2
H95B H 0.307035 0.181758 0.434312 0.059 Uiso 0.634(9) 1 calc R U P A 2
C95 C 0.2736(10) 0.1496(8) 0.3551(10) 0.054(4) Uani 0.366(9) 1 d D U P A 1
H95C H 0.218301 0.137557 0.310471 0.065 Uiso 0.366(9) 1 calc R U P A 1
H95D H 0.268243 0.172593 0.407011 0.065 Uiso 0.366(9) 1 calc R U P A 1
C96' C 0.3419(5) 0.0875(4) 0.3671(5) 0.0486(17) Uani 0.634(9) 1 d D U P A 2
H96A H 0.401655 0.107894 0.403746 0.058 Uiso 0.634(9) 1 calc R U P A 2
H96B H 0.319364 0.054356 0.384217 0.058 Uiso 0.634(9) 1 calc R U P A 2
C96 C 0.3072(10) 0.0777(8) 0.3440(8) 0.059(4) Uani 0.366(9) 1 d D U P A 1
H96C H 0.366771 0.092034 0.381542 0.071 Uiso 0.366(9) 1 calc R U P A 1
H96D H 0.277548 0.046410 0.358237 0.071 Uiso 0.366(9) 1 calc R U P A 1
C97 C 0.49360(17) 0.26146(15) 0.17712(18) 0.0392(6) Uani 1 1 d . . . . .
H97A H 0.518189 0.301749 0.234128 0.047 Uiso 1 1 calc R U . . .
H97B H 0.504779 0.283097 0.144341 0.047 Uiso 1 1 calc R U . . .
C98 C 0.53582(18) 0.19538(16) 0.17136(18) 0.0407(6) Uani 1 1 d . . . . .
H98A H 0.509901 0.153298 0.115284 0.049 Uiso 1 1 calc R U . . .
H98B H 0.595261 0.211687 0.185701 0.049 Uiso 1 1 calc R U . . .
C99 C 0.5571(15) 0.1018(12) 0.2225(17) 0.044(4) Uani 0.366(9) 1 d D U P A 1
H99A H 0.617320 0.111602 0.236696 0.053 Uiso 0.366(9) 1 calc R U P A 1
H99B H 0.529185 0.060465 0.166116 0.053 Uiso 0.366(9) 1 calc R U P A 1
C99' C 0.5738(8) 0.1108(7) 0.2224(9) 0.0339(19) Uani 0.634(9) 1 d D U P A 2
H99C H 0.631744 0.129478 0.234050 0.041 Uiso 0.634(9) 1 calc R U P A 2
H99D H 0.548026 0.065949 0.168083 0.041 Uiso 0.634(9) 1 calc R U P A 2
C100 C 0.5436(10) 0.0746(8) 0.2763(9) 0.041(3) Uani 0.366(9) 1 d D U P A 1
H10A H 0.574157 0.033705 0.277525 0.049 Uiso 0.366(9) 1 calc R U P A 1
H10B H 0.565419 0.117188 0.331987 0.049 Uiso 0.366(9) 1 calc R U P A 1
C101 C 0.4439(10) 0.0118(8) 0.2940(8) 0.051(3) Uani 0.366(9) 1 d D U P A 1
H10C H 0.461916 0.050688 0.351010 0.061 Uiso 0.366(9) 1 calc R U P A 1
H10D H 0.476598 -0.028115 0.292982 0.061 Uiso 0.366(9) 1 calc R U P A 1
C102 C 0.3538(9) -0.0228(7) 0.2578(9) 0.054(3) Uani 0.366(9) 1 d D U P A 1
H10E H 0.337079 -0.060555 0.200585 0.064 Uiso 0.366(9) 1 calc R U P A 1
H10F H 0.345622 -0.050846 0.286398 0.064 Uiso 0.366(9) 1 calc R U P A 1
C103 C 0.36368(18) 0.20010(15) 0.06105(15) 0.0378(6) Uani 1 1 d . . . . .
H10G H 0.394441 0.160501 0.042459 0.045 Uiso 1 1 calc R U . . .
H10H H 0.368621 0.236552 0.040036 0.045 Uiso 1 1 calc R U . . .
C104 C 0.27377(18) 0.16244(17) 0.02463(16) 0.0431(6) Uani 1 1 d . . . . .
H10I H 0.241411 0.201481 0.040370 0.052 Uiso 1 1 calc R U . . .
H10J H 0.251918 0.136460 -0.035155 0.052 Uiso 1 1 calc R U . . .
C105 C 0.1768(9) 0.0779(15) 0.0102(16) 0.047(4) Uani 0.366(9) 1 d D U P A 1
H10K H 0.156894 0.064061 -0.047960 0.057 Uiso 0.366(9) 1 calc R U P A 1
H10L H 0.146625 0.115591 0.033845 0.057 Uiso 0.366(9) 1 calc R U P A 1
C106 C 0.1647(9) 0.0091(10) 0.0212(9) 0.045(3) Uani 0.366(9) 1 d D U P A 1
H10M H 0.104982 -0.015562 -0.006375 0.054 Uiso 0.366(9) 1 calc R U P A 1
H10N H 0.194887 -0.028036 -0.003128 0.054 Uiso 0.366(9) 1 calc R U P A 1
C107 C 0.1887(10) -0.0347(8) 0.1184(8) 0.060(3) Uani 0.366(9) 1 d D U P A 1
H10O H 0.226735 -0.066561 0.101821 0.071 Uiso 0.366(9) 1 calc R U P A 1
H10P H 0.131299 -0.065882 0.085399 0.071 Uiso 0.366(9) 1 calc R U P A 1
C108 C 0.2108(9) -0.0089(8) 0.2062(8) 0.061(3) Uani 0.366(9) 1 d D U P A 1
H10Q H 0.174133 0.025209 0.222428 0.073 Uiso 0.366(9) 1 calc R U P A 1
H10R H 0.199605 -0.054065 0.213653 0.073 Uiso 0.366(9) 1 calc R U P A 1
O13 O 0.19177(13) 0.48017(12) 0.52289(14) 0.0531(5) Uani 1 1 d . . . . .
C109 C 0.2054(2) 0.40509(17) 0.48465(18) 0.0453(7) Uani 1 1 d . . . . .
H10S H 0.232046 0.387123 0.525344 0.054 Uiso 1 1 calc R U . . .
H10T H 0.242171 0.405460 0.457813 0.054 Uiso 1 1 calc R U . . .
C110 C 0.1224(2) 0.3534(2) 0.4234(2) 0.0654(10) Uani 1 1 d . . . . .
H11A H 0.117800 0.303727 0.424222 0.079 Uiso 1 1 calc R U . . .
H11B H 0.112968 0.344336 0.368140 0.079 Uiso 1 1 calc R U . . .
C111 C 0.0619(2) 0.3967(2) 0.4498(2) 0.0594(9) Uani 1 1 d . . . . .
H11C H 0.051769 0.385259 0.489756 0.071 Uiso 1 1 calc R U . . .
H11D H 0.008350 0.384775 0.403109 0.071 Uiso 1 1 calc R U . . .
C112 C 0.10615(19) 0.47882(19) 0.4876(2) 0.0516(7) Uani 1 1 d . . . . .
H11E H 0.093991 0.496509 0.445931 0.062 Uiso 1 1 calc R U . . .
H11F H 0.088413 0.512283 0.529300 0.062 Uiso 1 1 calc R U . . .
O15' O 0.5224(9) 0.1667(6) 0.8302(7) 0.077(3) Uani 0.243(5) 1 d D U P B 2
C17' C 0.5464(19) 0.1457(13) 0.8946(14) 0.058(5) Uani 0.243(5) 1 d D U P B 2
H17A H 0.607306 0.151797 0.920371 0.070 Uiso 0.243(5) 1 calc R U P B 2
H17B H 0.519237 0.092315 0.874638 0.070 Uiso 0.243(5) 1 calc R U P B 2
C18' C 0.516(2) 0.2011(17) 0.9527(16) 0.067(6) Uani 0.243(5) 1 d D U P B 2
H18A H 0.455926 0.184546 0.934404 0.081 Uiso 0.243(5) 1 calc R U P B 2
H18B H 0.546039 0.206163 1.007734 0.081 Uiso 0.243(5) 1 calc R U P B 2
C19' C 0.536(3) 0.2743(14) 0.9510(19) 0.083(7) Uani 0.243(5) 1 d D U P B 2
H19A H 0.589127 0.306657 0.996537 0.100 Uiso 0.243(5) 1 calc R U P B 2
H19B H 0.491294 0.303166 0.954276 0.100 Uiso 0.243(5) 1 calc R U P B 2
C20' C 0.5403(12) 0.2497(7) 0.8708(11) 0.071(4) Uani 0.243(5) 1 d D U P B 2
H20A H 0.499199 0.268724 0.837616 0.085 Uiso 0.243(5) 1 calc R U P B 2
H20B H 0.596326 0.270329 0.879338 0.085 Uiso 0.243(5) 1 calc R U P B 2
O15 O 0.60129(19) 0.17992(16) 0.87340(19) 0.0526(9) Uani 0.757(5) 1 d D . P B 1
C117 C 0.5273(5) 0.1473(5) 0.8701(5) 0.062(2) Uani 0.757(5) 1 d D U P B 1
H11G H 0.535477 0.103529 0.882133 0.074 Uiso 0.757(5) 1 calc R U P B 1
H11H H 0.481875 0.128662 0.815353 0.074 Uiso 0.757(5) 1 calc R U P B 1
C118 C 0.5058(6) 0.2080(5) 0.9319(5) 0.0583(18) Uani 0.757(5) 1 d D U P B 1
H11I H 0.535436 0.211498 0.986237 0.070 Uiso 0.757(5) 1 calc R U P B 1
H11J H 0.445335 0.199027 0.916467 0.070 Uiso 0.757(5) 1 calc R U P B 1
C119 C 0.5359(8) 0.2781(5) 0.9287(7) 0.084(3) Uani 0.757(5) 1 d D U P B 1
H11K H 0.552935 0.323966 0.981594 0.101 Uiso 0.757(5) 1 calc R U P B 1
H11L H 0.492053 0.286275 0.886543 0.101 Uiso 0.757(5) 1 calc R U P B 1
C120 C 0.6097(3) 0.2612(2) 0.9081(3) 0.0525(11) Uani 0.757(5) 1 d D U P B 1
H12N H 0.609714 0.279435 0.868973 0.063 Uiso 0.757(5) 1 calc R U P B 1
H12O H 0.662348 0.287060 0.957519 0.063 Uiso 0.757(5) 1 calc R U P B 1
O14 O 0.69109(14) 0.01624(12) 0.53717(15) 0.0558(6) Uani 1 1 d . . . . .
C113 C 0.7393(2) 0.09210(18) 0.5772(2) 0.0591(9) Uani 1 1 d . . . . .
H11M H 0.784709 0.092886 0.560069 0.071 Uiso 1 1 calc R U . . .
H11N H 0.764161 0.110830 0.636558 0.071 Uiso 1 1 calc R U . . .
C114 C 0.6835(2) 0.1424(2) 0.5556(2) 0.0629(9) Uani 1 1 d . . . . .
H11O H 0.681611 0.144386 0.506439 0.075 Uiso 1 1 calc R U . . .
H11P H 0.700525 0.194907 0.600721 0.075 Uiso 1 1 calc R U . . .
C115 C 0.6012(2) 0.1003(2) 0.5404(3) 0.0804(13) Uani 1 1 d . . . . .
H11Q H 0.595448 0.114657 0.591640 0.096 Uiso 1 1 calc R U . . .
H11R H 0.553659 0.110436 0.503069 0.096 Uiso 1 1 calc R U . . .
C116 C 0.6077(2) 0.0181(2) 0.5026(3) 0.0879(15) Uani 1 1 d . . . . .
H11S H 0.573731 -0.013290 0.513267 0.106 Uiso 1 1 calc R U . . .
H11T H 0.587652 -0.002332 0.443283 0.106 Uiso 1 1 calc R U . . .
O16 O 0.78382(16) 0.29434(13) 0.08724(15) 0.0639(6) Uani 1 1 d . . . . .
C121 C 0.7057(3) 0.3445(2) 0.1629(3) 0.0739(11) Uani 1 1 d . . . . .
H12D H 0.755841 0.382281 0.207188 0.111 Uiso 1 1 calc R U . . .
H12E H 0.669500 0.332674 0.185227 0.111 Uiso 1 1 calc R U . . .
H12F H 0.676242 0.365312 0.126300 0.111 Uiso 1 1 calc R U . . .
C122 C 0.7297(2) 0.2725(2) 0.1168(2) 0.0628(9) Uani 1 1 d . . . . .
H12G H 0.758650 0.250328 0.152807 0.075 Uiso 1 1 calc R U . . .
H12H H 0.679701 0.234188 0.071123 0.075 Uiso 1 1 calc R U . . .
C123 C 0.8031(3) 0.2286(2) 0.0360(2) 0.0700(11) Uani 1 1 d . . . . .
H12I H 0.751875 0.194355 -0.011640 0.084 Uiso 1 1 calc R U . . .
H12J H 0.829490 0.200073 0.065780 0.084 Uiso 1 1 calc R U . . .
C124 C 0.8624(3) 0.2557(2) 0.0092(3) 0.0786(12) Uani 1 1 d . . . . .
H12K H 0.835952 0.284438 -0.019591 0.118 Uiso 1 1 calc R U . . .
H12L H 0.876091 0.211500 -0.026970 0.118 Uiso 1 1 calc R U . . .
H12M H 0.913298 0.288783 0.056717 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9827(19) . ?
Fe1 N2 1.9870(19) . ?
Fe1 N3 1.991(2) . ?
Fe1 C1 1.940(2) . ?
Fe1 C13 1.936(2) . ?
Fe1 C25 1.949(2) . ?
N1 C7 1.370(3) . ?
N1 C11 1.350(3) . ?
N2 C19 1.368(3) . ?
N2 C23 1.356(3) . ?
N3 C31 1.371(3) . ?
N3 C35 1.350(3) . ?
C1 C2 1.403(3) . ?
C1 C6 1.424(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C3 C4 1.396(4) . ?
C3 C12 1.508(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(3) . ?
C6 C7 1.454(4) . ?
C7 C8 1.400(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.412(3) . ?
C13 C18 1.418(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(3) . ?
C15 C16 1.399(4) . ?
C15 C24 1.509(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(3) . ?
C18 C19 1.457(3) . ?
C19 C20 1.401(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(4) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.410(3) . ?
C25 C30 1.420(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(3) . ?
C27 C28 1.397(4) . ?
C27 C36 1.505(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(3) . ?
C30 C31 1.455(3) . ?
C31 C32 1.401(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(3) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Fe2 N4 1.985(2) . ?
Fe2 N5 1.999(2) . ?
Fe2 N6 1.998(2) . ?
Fe2 C37 1.941(2) . ?
Fe2 C49 1.938(2) . ?
Fe2 C61 1.956(2) . ?
N4 C55 1.371(3) . ?
N4 C59 1.359(3) . ?
N5 C67 1.378(3) . ?
N5 C71 1.357(3) . ?
N6 C43 1.384(4) . ?
N6 C47 1.352(4) . ?
C37 C38 1.407(3) . ?
C37 C42 1.421(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(3) . ?
C39 C40 1.395(4) . ?
C39 C48 1.503(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.369(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.405(4) . ?
C42 C43 1.449(4) . ?
C43 C44 1.400(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.370(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(5) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.408(3) . ?
C49 C54 1.424(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.393(3) . ?
C51 C52 1.402(3) . ?
C51 C60 1.507(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.400(4) . ?
C54 C55 1.454(3) . ?
C55 C56 1.398(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.377(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(4) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.413(3) . ?
C61 C66 1.424(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.391(3) . ?
C63 C64 1.401(4) . ?
C63 C72 1.506(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.374(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.403(3) . ?
C66 C67 1.453(3) . ?
C67 C68 1.396(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.377(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.391(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.377(4) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
K1 O1 2.8463(18) . ?
K1 O2 2.8939(19) . ?
K1 O3 2.8268(19) . ?
K1 O4 2.7830(17) . ?
K1 O5 2.8249(18) . ?
K1 O6 2.7801(17) . ?
K1 N7 3.010(2) . ?
K1 N8 2.984(2) . ?
O1 C74 1.426(3) . ?
O1 C75 1.425(3) . ?
O2 C76 1.425(3) . ?
O2 C77 1.422(3) . ?
O3 C80 1.426(3) . ?
O3 C81 1.419(3) . ?
O4 C82 1.428(3) . ?
O4 C83 1.419(3) . ?
O5 C86 1.432(4) . ?
O5 C87 1.420(3) . ?
O6 C88 1.423(3) . ?
O6 C89 1.432(4) . ?
N7 C73 1.466(4) . ?
N7 C79 1.476(4) . ?
N7 C85 1.477(4) . ?
N8 C78 1.466(3) . ?
N8 C84 1.465(3) . ?
N8 C90 1.476(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.496(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.489(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.512(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.500(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.496(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.511(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.503(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.492(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.504(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
K2 O7 2.7828(17) . ?
K2 O8 2.823(2) . ?
K2 O9 2.918(2) . ?
K2 O10' 2.928(7) . ?
K2 O10 2.723(16) . ?
K2 O11 2.788(2) . ?
K2 O12' 2.767(7) . ?
K2 O12 2.994(12) . ?
K2 N9 2.973(2) . ?
K2 N10 3.025(12) . ?
K2 N10' 3.007(7) . ?
O7 C92 1.428(3) . ?
O7 C93 1.418(3) . ?
O8 C94 1.422(3) . ?
O8 C95' 1.435(8) . ?
O8 C95 1.467(13) . ?
O9 C98 1.416(3) . ?
O9 C99 1.442(13) . ?
O9 C99' 1.438(8) . ?
O10' C00' 1.433(6) . ?
O10' C01' 1.415(7) . ?
O10 C100 1.426(11) . ?
O10 C101 1.412(12) . ?
O11 C05' 1.441(8) . ?
O11 C104 1.423(4) . ?
O11 C105 1.443(13) . ?
O12' C06' 1.421(8) . ?
O12' C07' 1.432(8) . ?
O12 C106 1.424(12) . ?
O12 C107 1.440(13) . ?
N9 C91 1.477(3) . ?
N9 C97 1.467(3) . ?
N9 C103 1.463(3) . ?
N10 C96 1.474(12) . ?
N10 C102 1.484(12) . ?
N10 C108 1.473(12) . ?
N10' C02' 1.485(8) . ?
N10' C08' 1.469(7) . ?
N10' C96' 1.468(8) . ?
C00' H00A 0.9900 . ?
C00' H00B 0.9900 . ?
C00' C99' 1.486(10) . ?
C01' H01A 0.9900 . ?
C01' H01B 0.9900 . ?
C01' C02' 1.495(8) . ?
C02' H02A 0.9900 . ?
C02' H02B 0.9900 . ?
C05' H05A 0.9900 . ?
C05' H05B 0.9900 . ?
C05' C06' 1.488(10) . ?
C06' H06A 0.9900 . ?
C06' H06B 0.9900 . ?
C07' H07A 0.9900 . ?
C07' H07B 0.9900 . ?
C07' C08' 1.504(9) . ?
C08' H08A 0.9900 . ?
C08' H08B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.503(4) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.493(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95' H95A 0.9900 . ?
C95' H95B 0.9900 . ?
C95' C96' 1.502(8) . ?
C95 H95C 0.9900 . ?
C95 H95D 0.9900 . ?
C95 C96 1.517(14) . ?
C96' H96A 0.9900 . ?
C96' H96B 0.9900 . ?
C96 H96C 0.9900 . ?
C96 H96D 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.507(4) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.476(14) . ?
C99' H99C 0.9900 . ?
C99' H99D 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.489(13) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C103 C104 1.501(4) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C105 C106 1.486(14) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C107 C108 1.496(13) . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
O13 C109 1.432(4) . ?
O13 C112 1.414(4) . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C109 C110 1.500(5) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.505(5) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.510(5) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
O15' C17' 1.439(15) . ?
O15' C20' 1.452(13) . ?
C17' H17A 0.9900 . ?
C17' H17B 0.9900 . ?
C17' C18' 1.504(15) . ?
C18' H18A 0.9900 . ?
C18' H18B 0.9900 . ?
C18' C19' 1.493(17) . ?
C19' H19A 0.9900 . ?
C19' H19B 0.9900 . ?
C19' C20' 1.510(16) . ?
C20' H20A 0.9900 . ?
C20' H20B 0.9900 . ?
O15 C117 1.414(9) . ?
O15 C120 1.435(5) . ?
C117 H11G 0.9900 . ?
C117 H11H 0.9900 . ?
C117 C118 1.501(7) . ?
C118 H11I 0.9900 . ?
C118 H11J 0.9900 . ?
C118 C119 1.503(9) . ?
C119 H11K 0.9900 . ?
C119 H11L 0.9900 . ?
C119 C120 1.521(10) . ?
C120 H12N 0.9900 . ?
C120 H12O 0.9900 . ?
O14 C113 1.426(4) . ?
O14 C116 1.393(4) . ?
C113 H11M 0.9900 . ?
C113 H11N 0.9900 . ?
C113 C114 1.501(5) . ?
C114 H11O 0.9900 . ?
C114 H11P 0.9900 . ?
C114 C115 1.522(6) . ?
C115 H11Q 0.9900 . ?
C115 H11R 0.9900 . ?
C115 C116 1.506(5) . ?
C116 H11S 0.9900 . ?
C116 H11T 0.9900 . ?
O16 C122 1.440(5) . ?
O16 C123 1.424(4) . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C121 C122 1.511(5) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 H12I 0.9900 . ?
C123 H12J 0.9900 . ?
C123 C124 1.522(6) . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C124 H12M 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
N1 Fe1 N2 92.68(8) . . ?
N1 Fe1 N3 95.44(8) . . ?
N2 Fe1 N3 92.69(8) . . ?
C1 Fe1 N1 82.41(9) . . ?
C1 Fe1 N2 91.43(9) . . ?
C1 Fe1 N3 175.45(9) . . ?
C1 Fe1 C25 93.39(10) . . ?
C13 Fe1 N1 172.28(9) . . ?
C13 Fe1 N2 82.21(9) . . ?
C13 Fe1 N3 90.58(9) . . ?
C13 Fe1 C1 91.90(10) . . ?
C13 Fe1 C25 98.05(9) . . ?
C25 Fe1 N1 87.54(8) . . ?
C25 Fe1 N2 175.16(9) . . ?
C25 Fe1 N3 82.48(9) . . ?
C7 N1 Fe1 115.81(16) . . ?
C11 N1 Fe1 126.34(16) . . ?
C11 N1 C7 117.8(2) . . ?
C19 N2 Fe1 115.79(15) . . ?
C23 N2 Fe1 125.99(17) . . ?
C23 N2 C19 118.2(2) . . ?
C31 N3 Fe1 115.43(16) . . ?
C35 N3 Fe1 126.92(16) . . ?
C35 N3 C31 117.6(2) . . ?
C2 C1 Fe1 130.37(18) . . ?
C2 C1 C6 115.5(2) . . ?
C6 C1 Fe1 114.11(18) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 C1 123.6(2) . . ?
C3 C2 H2 118.2 . . ?
C2 C3 C4 118.9(2) . . ?
C2 C3 C12 120.6(3) . . ?
C4 C3 C12 120.5(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 114.7(2) . . ?
C5 C6 C1 121.4(2) . . ?
C5 C6 C7 123.9(2) . . ?
N1 C7 C6 113.0(2) . . ?
N1 C7 C8 120.7(2) . . ?
C8 C7 C6 126.4(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(2) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 H10 120.6 . . ?
N1 C11 C10 123.7(2) . . ?
N1 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Fe1 130.14(18) . . ?
C14 C13 C18 115.3(2) . . ?
C18 C13 Fe1 114.52(17) . . ?
C13 C14 H14 118.2 . . ?
C15 C14 C13 123.6(2) . . ?
C15 C14 H14 118.2 . . ?
C14 C15 C16 118.5(2) . . ?
C14 C15 C24 121.6(2) . . ?
C16 C15 C24 119.9(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C19 114.6(2) . . ?
C17 C18 C13 122.1(2) . . ?
C17 C18 C19 123.3(2) . . ?
N2 C19 C18 112.9(2) . . ?
N2 C19 C20 120.4(2) . . ?
C20 C19 C18 126.8(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.1(2) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
N2 C23 C22 123.2(3) . . ?
N2 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Fe1 130.54(18) . . ?
C26 C25 C30 114.9(2) . . ?
C30 C25 Fe1 113.73(16) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 C25 123.6(2) . . ?
C27 C26 H26 118.2 . . ?
C26 C27 C28 118.8(2) . . ?
C26 C27 C36 121.5(2) . . ?
C28 C27 C36 119.6(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C31 115.2(2) . . ?
C29 C30 C25 122.2(2) . . ?
C29 C30 C31 122.6(2) . . ?
N3 C31 C30 113.1(2) . . ?
N3 C31 C32 120.6(2) . . ?
C32 C31 C30 126.3(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.6(2) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.6(2) . . ?
C35 C34 H34 120.7 . . ?
N3 C35 C34 124.0(2) . . ?
N3 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
C27 C36 H36A 109.5 . . ?
C27 C36 H36B 109.5 . . ?
C27 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 Fe2 N5 91.22(8) . . ?
N4 Fe2 N6 93.27(9) . . ?
N6 Fe2 N5 93.39(9) . . ?
C37 Fe2 N4 95.91(9) . . ?
C37 Fe2 N5 171.64(9) . . ?
C37 Fe2 N6 81.88(10) . . ?
C37 Fe2 C61 91.00(10) . . ?
C49 Fe2 N4 81.89(9) . . ?
C49 Fe2 N5 90.75(9) . . ?
C49 Fe2 N6 173.71(9) . . ?
C49 Fe2 C37 94.56(10) . . ?
C49 Fe2 C61 97.34(9) . . ?
C61 Fe2 N4 173.08(9) . . ?
C61 Fe2 N5 81.91(9) . . ?
C61 Fe2 N6 87.94(9) . . ?
C55 N4 Fe2 115.93(16) . . ?
C59 N4 Fe2 126.15(19) . . ?
C59 N4 C55 117.5(2) . . ?
C67 N5 Fe2 115.66(16) . . ?
C71 N5 Fe2 127.11(16) . . ?
C71 N5 C67 117.2(2) . . ?
C43 N6 Fe2 115.52(18) . . ?
C47 N6 Fe2 126.7(2) . . ?
C47 N6 C43 117.8(3) . . ?
C38 C37 Fe2 130.61(18) . . ?
C38 C37 C42 114.5(2) . . ?
C42 C37 Fe2 114.79(19) . . ?
C37 C38 H38 118.1 . . ?
C39 C38 C37 123.8(2) . . ?
C39 C38 H38 118.1 . . ?
C38 C39 C48 121.7(2) . . ?
C40 C39 C38 118.8(3) . . ?
C40 C39 C48 119.4(2) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C43 114.9(2) . . ?
C41 C42 C37 122.4(3) . . ?
C41 C42 C43 122.8(3) . . ?
N6 C43 C42 112.8(2) . . ?
N6 C43 C44 121.4(3) . . ?
C44 C43 C42 125.9(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.7(3) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(3) . . ?
C47 C46 H46 120.2 . . ?
N6 C47 C46 122.3(4) . . ?
N6 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C39 C48 H48A 109.5 . . ?
C39 C48 H48B 109.5 . . ?
C39 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 Fe2 130.70(17) . . ?
C50 C49 C54 114.6(2) . . ?
C54 C49 Fe2 114.51(17) . . ?
C49 C50 H50 118.0 . . ?
C51 C50 C49 124.1(2) . . ?
C51 C50 H50 118.0 . . ?
C50 C51 C52 118.7(2) . . ?
C50 C51 C60 121.7(2) . . ?
C52 C51 C60 119.6(2) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 119.9(2) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.3(2) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C55 114.4(2) . . ?
C53 C54 C49 122.2(2) . . ?
C53 C54 C55 123.4(2) . . ?
N4 C55 C54 112.7(2) . . ?
N4 C55 C56 121.2(2) . . ?
C56 C55 C54 126.0(2) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.4(3) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.7 . . ?
C56 C57 C58 118.6(2) . . ?
C58 C57 H57 120.7 . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.2(3) . . ?
C59 C58 H58 120.4 . . ?
N4 C59 C58 123.0(3) . . ?
N4 C59 H59 118.5 . . ?
C58 C59 H59 118.5 . . ?
C51 C60 H60A 109.5 . . ?
C51 C60 H60B 109.5 . . ?
C51 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 Fe2 130.77(17) . . ?
C62 C61 C66 114.6(2) . . ?
C66 C61 Fe2 114.19(16) . . ?
C61 C62 H62 118.0 . . ?
C63 C62 C61 124.0(2) . . ?
C63 C62 H62 118.0 . . ?
C62 C63 C64 118.8(2) . . ?
C62 C63 C72 121.6(2) . . ?
C64 C63 C72 119.5(2) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 C63 119.9(2) . . ?
C65 C64 H64 120.1 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.7(2) . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C67 114.9(2) . . ?
C65 C66 C61 122.0(2) . . ?
C65 C66 C67 123.2(2) . . ?
N5 C67 C66 113.1(2) . . ?
N5 C67 C68 120.8(2) . . ?
C68 C67 C66 126.1(2) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 C67 120.7(2) . . ?
C69 C68 H68 119.6 . . ?
C68 C69 H69 120.8 . . ?
C68 C69 C70 118.4(2) . . ?
C70 C69 H69 120.8 . . ?
C69 C70 H70 120.5 . . ?
C71 C70 C69 119.0(2) . . ?
C71 C70 H70 120.5 . . ?
N5 C71 C70 123.7(2) . . ?
N5 C71 H71 118.1 . . ?
C70 C71 H71 118.1 . . ?
C63 C72 H72A 109.5 . . ?
C63 C72 H72B 109.5 . . ?
C63 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O1 K1 O2 58.78(5) . . ?
O1 K1 N7 60.43(6) . . ?
O1 K1 N8 117.91(6) . . ?
O2 K1 N7 118.59(6) . . ?
O2 K1 N8 59.91(6) . . ?
O3 K1 O1 98.50(6) . . ?
O3 K1 O2 136.90(6) . . ?
O3 K1 N7 60.24(6) . . ?
O3 K1 N8 119.90(5) . . ?
O4 K1 O1 122.09(6) . . ?
O4 K1 O2 99.18(5) . . ?
O4 K1 O3 60.00(5) . . ?
O4 K1 O5 134.90(6) . . ?
O4 K1 N7 119.62(6) . . ?
O4 K1 N8 60.27(5) . . ?
O5 K1 O1 97.71(6) . . ?
O5 K1 O2 120.76(5) . . ?
O5 K1 O3 96.67(6) . . ?
O5 K1 N7 60.37(6) . . ?
O5 K1 N8 121.17(6) . . ?
O6 K1 O1 137.14(6) . . ?
O6 K1 O2 99.15(6) . . ?
O6 K1 O3 118.96(6) . . ?
O6 K1 O4 95.84(5) . . ?
O6 K1 O5 60.21(6) . . ?
O6 K1 N7 119.78(6) . . ?
O6 K1 N8 61.92(6) . . ?
N8 K1 N7 178.15(7) . . ?
C74 O1 K1 116.41(16) . . ?
C75 O1 K1 116.89(15) . . ?
C75 O1 C74 111.9(2) . . ?
C76 O2 K1 114.25(15) . . ?
C77 O2 K1 117.07(14) . . ?
C77 O2 C76 111.2(2) . . ?
C80 O3 K1 116.92(16) . . ?
C81 O3 K1 115.39(15) . . ?
C81 O3 C80 110.8(2) . . ?
C82 O4 K1 116.19(14) . . ?
C83 O4 K1 121.55(14) . . ?
C83 O4 C82 111.75(19) . . ?
C86 O5 K1 117.84(16) . . ?
C87 O5 K1 115.23(16) . . ?
C87 O5 C86 111.1(2) . . ?
C88 O6 K1 116.21(16) . . ?
C88 O6 C89 110.2(2) . . ?
C89 O6 K1 116.31(15) . . ?
C73 N7 K1 108.87(16) . . ?
C73 N7 C79 109.0(2) . . ?
C73 N7 C85 110.3(2) . . ?
C79 N7 K1 109.56(16) . . ?
C79 N7 C85 109.8(2) . . ?
C85 N7 K1 109.24(17) . . ?
C78 N8 K1 110.58(15) . . ?
C78 N8 C90 110.2(2) . . ?
C84 N8 K1 109.20(14) . . ?
C84 N8 C78 109.4(2) . . ?
C84 N8 C90 110.3(2) . . ?
C90 N8 K1 107.19(16) . . ?
N7 C73 H73A 108.8 . . ?
N7 C73 H73B 108.8 . . ?
N7 C73 C74 113.9(2) . . ?
H73A C73 H73B 107.7 . . ?
C74 C73 H73A 108.8 . . ?
C74 C73 H73B 108.8 . . ?
O1 C74 C73 109.3(2) . . ?
O1 C74 H74A 109.8 . . ?
O1 C74 H74B 109.8 . . ?
C73 C74 H74A 109.8 . . ?
C73 C74 H74B 109.8 . . ?
H74A C74 H74B 108.3 . . ?
O1 C75 H75A 109.8 . . ?
O1 C75 H75B 109.8 . . ?
O1 C75 C76 109.2(2) . . ?
H75A C75 H75B 108.3 . . ?
C76 C75 H75A 109.8 . . ?
C76 C75 H75B 109.8 . . ?
O2 C76 C75 109.1(2) . . ?
O2 C76 H76A 109.9 . . ?
O2 C76 H76B 109.9 . . ?
C75 C76 H76A 109.9 . . ?
C75 C76 H76B 109.9 . . ?
H76A C76 H76B 108.3 . . ?
O2 C77 H77A 109.9 . . ?
O2 C77 H77B 109.9 . . ?
O2 C77 C78 108.7(2) . . ?
H77A C77 H77B 108.3 . . ?
C78 C77 H77A 109.9 . . ?
C78 C77 H77B 109.9 . . ?
N8 C78 C77 114.0(2) . . ?
N8 C78 H78A 108.8 . . ?
N8 C78 H78B 108.8 . . ?
C77 C78 H78A 108.8 . . ?
C77 C78 H78B 108.8 . . ?
H78A C78 H78B 107.6 . . ?
N7 C79 H79A 108.9 . . ?
N7 C79 H79B 108.9 . . ?
N7 C79 C80 113.5(3) . . ?
H79A C79 H79B 107.7 . . ?
C80 C79 H79A 108.9 . . ?
C80 C79 H79B 108.9 . . ?
O3 C80 C79 108.9(3) . . ?
O3 C80 H80A 109.9 . . ?
O3 C80 H80B 109.9 . . ?
C79 C80 H80A 109.9 . . ?
C79 C80 H80B 109.9 . . ?
H80A C80 H80B 108.3 . . ?
O3 C81 H81A 109.8 . . ?
O3 C81 H81B 109.8 . . ?
O3 C81 C82 109.3(2) . . ?
H81A C81 H81B 108.3 . . ?
C82 C81 H81A 109.8 . . ?
C82 C81 H81B 109.8 . . ?
O4 C82 C81 109.3(2) . . ?
O4 C82 H82A 109.8 . . ?
O4 C82 H82B 109.8 . . ?
C81 C82 H82A 109.8 . . ?
C81 C82 H82B 109.8 . . ?
H82A C82 H82B 108.3 . . ?
O4 C83 H83A 109.8 . . ?
O4 C83 H83B 109.8 . . ?
O4 C83 C84 109.2(2) . . ?
H83A C83 H83B 108.3 . . ?
C84 C83 H83A 109.8 . . ?
C84 C83 H83B 109.8 . . ?
N8 C84 C83 114.6(2) . . ?
N8 C84 H84A 108.6 . . ?
N8 C84 H84B 108.6 . . ?
C83 C84 H84A 108.6 . . ?
C83 C84 H84B 108.6 . . ?
H84A C84 H84B 107.6 . . ?
N7 C85 H85A 108.8 . . ?
N7 C85 H85B 108.8 . . ?
N7 C85 C86 113.9(2) . . ?
H85A C85 H85B 107.7 . . ?
C86 C85 H85A 108.8 . . ?
C86 C85 H85B 108.8 . . ?
O5 C86 C85 108.8(2) . . ?
O5 C86 H86A 109.9 . . ?
O5 C86 H86B 109.9 . . ?
C85 C86 H86A 109.9 . . ?
C85 C86 H86B 109.9 . . ?
H86A C86 H86B 108.3 . . ?
O5 C87 H87A 109.7 . . ?
O5 C87 H87B 109.7 . . ?
O5 C87 C88 109.9(2) . . ?
H87A C87 H87B 108.2 . . ?
C88 C87 H87A 109.7 . . ?
C88 C87 H87B 109.7 . . ?
O6 C88 C87 109.9(2) . . ?
O6 C88 H88A 109.7 . . ?
O6 C88 H88B 109.7 . . ?
C87 C88 H88A 109.7 . . ?
C87 C88 H88B 109.7 . . ?
H88A C88 H88B 108.2 . . ?
O6 C89 H89A 109.8 . . ?
O6 C89 H89B 109.8 . . ?
O6 C89 C90 109.2(2) . . ?
H89A C89 H89B 108.3 . . ?
C90 C89 H89A 109.8 . . ?
C90 C89 H89B 109.8 . . ?
N8 C90 C89 113.9(2) . . ?
N8 C90 H90A 108.8 . . ?
N8 C90 H90B 108.8 . . ?
C89 C90 H90A 108.8 . . ?
C89 C90 H90B 108.8 . . ?
H90A C90 H90B 107.7 . . ?
O7 K2 O8 59.99(5) . . ?
O7 K2 O9 97.19(5) . . ?
O7 K2 O10' 133.05(15) . . ?
O7 K2 O11 96.07(6) . . ?
O7 K2 O12 113.1(3) . . ?
O7 K2 N9 61.81(5) . . ?
O7 K2 N10 119.4(2) . . ?
O7 K2 N10' 119.60(12) . . ?
O8 K2 O9 119.19(6) . . ?
O8 K2 O10' 97.41(15) . . ?
O8 K2 O12 96.1(3) . . ?
O8 K2 N9 120.96(6) . . ?
O8 K2 N10 61.64(19) . . ?
O8 K2 N10' 59.75(12) . . ?
O9 K2 O10' 56.04(13) . . ?
O9 K2 O12 142.1(3) . . ?
O9 K2 N9 59.77(6) . . ?
O9 K2 N10 124.9(2) . . ?
O9 K2 N10' 114.79(13) . . ?
O10' K2 N9 115.19(13) . . ?
O10' K2 N10' 59.63(16) . . ?
O10 K2 O7 140.3(3) . . ?
O10 K2 O8 97.2(3) . . ?
O10 K2 O9 64.2(3) . . ?
O10 K2 O11 121.0(3) . . ?
O10 K2 O12 100.5(3) . . ?
O10 K2 N9 122.2(3) . . ?
O10 K2 N10 61.4(3) . . ?
O11 K2 O8 134.04(6) . . ?
O11 K2 O9 101.17(5) . . ?
O11 K2 O10' 124.45(15) . . ?
O11 K2 O12 55.2(2) . . ?
O11 K2 N9 60.81(6) . . ?
O11 K2 N10 113.1(2) . . ?
O11 K2 N10' 123.25(14) . . ?
O12' K2 O7 120.16(17) . . ?
O12' K2 O8 94.59(18) . . ?
O12' K2 O9 139.45(18) . . ?
O12' K2 O10' 100.84(17) . . ?
O12' K2 O11 62.35(16) . . ?
O12' K2 N9 122.85(16) . . ?
O12' K2 N10' 61.73(17) . . ?
O12 K2 N10 58.9(3) . . ?
N9 K2 O12 114.9(2) . . ?
N9 K2 N10 173.7(2) . . ?
N9 K2 N10' 174.43(14) . . ?
C92 O7 K2 116.79(13) . . ?
C93 O7 K2 116.19(14) . . ?
C93 O7 C92 110.88(19) . . ?
C94 O8 K2 115.04(16) . . ?
C94 O8 C95' 113.9(4) . . ?
C94 O8 C95 106.5(6) . . ?
C95' O8 K2 120.4(4) . . ?
C95 O8 K2 113.2(7) . . ?
C98 O9 K2 115.55(15) . . ?
C98 O9 C99 117.0(8) . . ?
C98 O9 C99' 107.1(4) . . ?
C99 O9 K2 104.3(9) . . ?
C99' O9 K2 117.8(5) . . ?
C00' O10' K2 118.9(4) . . ?
C01' O10' K2 117.2(5) . . ?
C01' O10' C00' 110.8(5) . . ?
C100 O10 K2 113.4(8) . . ?
C101 O10 K2 120.0(10) . . ?
C101 O10 C100 111.6(11) . . ?
C05' O11 K2 112.2(5) . . ?
C104 O11 K2 120.53(15) . . ?
C104 O11 C05' 117.6(4) . . ?
C104 O11 C105 101.2(7) . . ?
C105 O11 K2 124.2(10) . . ?
C06' O12' K2 115.3(5) . . ?
C06' O12' C07' 111.8(6) . . ?
C07' O12' K2 115.9(4) . . ?
C106 O12 K2 116.6(8) . . ?
C106 O12 C107 110.7(11) . . ?
C107 O12 K2 113.8(7) . . ?
C91 N9 K2 107.45(15) . . ?
C97 N9 K2 111.39(15) . . ?
C97 N9 C91 109.5(2) . . ?
C103 N9 K2 108.37(15) . . ?
C103 N9 C91 110.72(19) . . ?
C103 N9 C97 109.4(2) . . ?
C96 N10 K2 106.6(8) . . ?
C96 N10 C102 110.3(10) . . ?
C102 N10 K2 105.5(7) . . ?
C108 N10 K2 112.7(7) . . ?
C108 N10 C96 110.6(10) . . ?
C108 N10 C102 110.9(9) . . ?
C02' N10' K2 110.1(4) . . ?
C08' N10' K2 107.7(4) . . ?
C08' N10' C02' 109.9(5) . . ?
C96' N10' K2 110.2(4) . . ?
C96' N10' C02' 109.9(6) . . ?
C96' N10' C08' 109.0(5) . . ?
O10' C00' H00A 110.1 . . ?
O10' C00' H00B 110.1 . . ?
O10' C00' C99' 108.2(6) . . ?
H00A C00' H00B 108.4 . . ?
C99' C00' H00A 110.1 . . ?
C99' C00' H00B 110.1 . . ?
O10' C01' H01A 109.7 . . ?
O10' C01' H01B 109.7 . . ?
O10' C01' C02' 109.7(5) . . ?
H01A C01' H01B 108.2 . . ?
C02' C01' H01A 109.7 . . ?
C02' C01' H01B 109.7 . . ?
N10' C02' C01' 114.7(5) . . ?
N10' C02' H02A 108.6 . . ?
N10' C02' H02B 108.6 . . ?
C01' C02' H02A 108.6 . . ?
C01' C02' H02B 108.6 . . ?
H02A C02' H02B 107.6 . . ?
O11 C05' H05A 109.1 . . ?
O11 C05' H05B 109.1 . . ?
O11 C05' C06' 112.5(7) . . ?
H05A C05' H05B 107.8 . . ?
C06' C05' H05A 109.1 . . ?
C06' C05' H05B 109.1 . . ?
O12' C06' C05' 110.4(7) . . ?
O12' C06' H06A 109.6 . . ?
O12' C06' H06B 109.6 . . ?
C05' C06' H06A 109.6 . . ?
C05' C06' H06B 109.6 . . ?
H06A C06' H06B 108.1 . . ?
O12' C07' H07A 109.7 . . ?
O12' C07' H07B 109.7 . . ?
O12' C07' C08' 110.0(6) . . ?
H07A C07' H07B 108.2 . . ?
C08' C07' H07A 109.7 . . ?
C08' C07' H07B 109.7 . . ?
N10' C08' C07' 114.0(5) . . ?
N10' C08' H08A 108.7 . . ?
N10' C08' H08B 108.7 . . ?
C07' C08' H08A 108.7 . . ?
C07' C08' H08B 108.7 . . ?
H08A C08' H08B 107.6 . . ?
N9 C91 H91A 108.7 . . ?
N9 C91 H91B 108.7 . . ?
N9 C91 C92 114.1(2) . . ?
H91A C91 H91B 107.6 . . ?
C92 C91 H91A 108.7 . . ?
C92 C91 H91B 108.7 . . ?
O7 C92 C91 109.1(2) . . ?
O7 C92 H92A 109.9 . . ?
O7 C92 H92B 109.9 . . ?
C91 C92 H92A 109.9 . . ?
C91 C92 H92B 109.9 . . ?
H92A C92 H92B 108.3 . . ?
O7 C93 H93A 109.8 . . ?
O7 C93 H93B 109.8 . . ?
O7 C93 C94 109.5(2) . . ?
H93A C93 H93B 108.2 . . ?
C94 C93 H93A 109.8 . . ?
C94 C93 H93B 109.8 . . ?
O8 C94 C93 109.0(2) . . ?
O8 C94 H94A 109.9 . . ?
O8 C94 H94B 109.9 . . ?
C93 C94 H94A 109.9 . . ?
C93 C94 H94B 109.9 . . ?
H94A C94 H94B 108.3 . . ?
O8 C95' H95A 109.9 . . ?
O8 C95' H95B 109.9 . . ?
O8 C95' C96' 108.8(6) . . ?
H95A C95' H95B 108.3 . . ?
C96' C95' H95A 109.9 . . ?
C96' C95' H95B 109.9 . . ?
O8 C95 H95C 110.3 . . ?
O8 C95 H95D 110.3 . . ?
O8 C95 C96 106.9(12) . . ?
H95C C95 H95D 108.6 . . ?
C96 C95 H95C 110.3 . . ?
C96 C95 H95D 110.3 . . ?
N10' C96' C95' 114.8(7) . . ?
N10' C96' H96A 108.6 . . ?
N10' C96' H96B 108.6 . . ?
C95' C96' H96A 108.6 . . ?
C95' C96' H96B 108.6 . . ?
H96A C96' H96B 107.6 . . ?
N10 C96 C95 112.2(11) . . ?
N10 C96 H96C 109.2 . . ?
N10 C96 H96D 109.2 . . ?
C95 C96 H96C 109.2 . . ?
C95 C96 H96D 109.2 . . ?
H96C C96 H96D 107.9 . . ?
N9 C97 H97A 108.8 . . ?
N9 C97 H97B 108.8 . . ?
N9 C97 C98 113.9(2) . . ?
H97A C97 H97B 107.7 . . ?
C98 C97 H97A 108.8 . . ?
C98 C97 H97B 108.8 . . ?
O9 C98 C97 108.8(2) . . ?
O9 C98 H98A 109.9 . . ?
O9 C98 H98B 109.9 . . ?
C97 C98 H98A 109.9 . . ?
C97 C98 H98B 109.9 . . ?
H98A C98 H98B 108.3 . . ?
O9 C99 H99A 108.4 . . ?
O9 C99 H99B 108.4 . . ?
O9 C99 C100 115.5(13) . . ?
H99A C99 H99B 107.5 . . ?
C100 C99 H99A 108.4 . . ?
C100 C99 H99B 108.4 . . ?
O9 C99' C00' 106.7(8) . . ?
O9 C99' H99C 110.4 . . ?
O9 C99' H99D 110.4 . . ?
C00' C99' H99C 110.4 . . ?
C00' C99' H99D 110.4 . . ?
H99C C99' H99D 108.6 . . ?
O10 C100 C99 110.8(13) . . ?
O10 C100 H10A 109.5 . . ?
O10 C100 H10B 109.5 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 108.1 . . ?
O10 C101 H10C 109.9 . . ?
O10 C101 H10D 109.9 . . ?
O10 C101 C102 108.9(10) . . ?
H10C C101 H10D 108.3 . . ?
C102 C101 H10C 109.9 . . ?
C102 C101 H10D 109.9 . . ?
N10 C102 C101 115.6(10) . . ?
N10 C102 H10E 108.4 . . ?
N10 C102 H10F 108.4 . . ?
C101 C102 H10E 108.4 . . ?
C101 C102 H10F 108.4 . . ?
H10E C102 H10F 107.4 . . ?
N9 C103 H10G 108.5 . . ?
N9 C103 H10H 108.5 . . ?
N9 C103 C104 115.2(2) . . ?
H10G C103 H10H 107.5 . . ?
C104 C103 H10G 108.5 . . ?
C104 C103 H10H 108.5 . . ?
O11 C104 C103 109.6(2) . . ?
O11 C104 H10I 109.8 . . ?
O11 C104 H10J 109.8 . . ?
C103 C104 H10I 109.8 . . ?
C103 C104 H10J 109.8 . . ?
H10I C104 H10J 108.2 . . ?
O11 C105 H10K 110.8 . . ?
O11 C105 H10L 110.8 . . ?
O11 C105 C106 104.5(13) . . ?
H10K C105 H10L 108.9 . . ?
C106 C105 H10K 110.8 . . ?
C106 C105 H10L 110.8 . . ?
O12 C106 C105 109.2(13) . . ?
O12 C106 H10M 109.8 . . ?
O12 C106 H10N 109.8 . . ?
C105 C106 H10M 109.8 . . ?
C105 C106 H10N 109.8 . . ?
H10M C106 H10N 108.3 . . ?
O12 C107 H10O 109.9 . . ?
O12 C107 H10P 109.9 . . ?
O12 C107 C108 109.1(11) . . ?
H10O C107 H10P 108.3 . . ?
C108 C107 H10O 109.9 . . ?
C108 C107 H10P 109.9 . . ?
N10 C108 C107 114.3(10) . . ?
N10 C108 H10Q 108.7 . . ?
N10 C108 H10R 108.7 . . ?
C107 C108 H10Q 108.7 . . ?
C107 C108 H10R 108.7 . . ?
H10Q C108 H10R 107.6 . . ?
C112 O13 C109 109.2(2) . . ?
O13 C109 H10S 110.2 . . ?
O13 C109 H10T 110.2 . . ?
O13 C109 C110 107.5(3) . . ?
H10S C109 H10T 108.5 . . ?
C110 C109 H10S 110.2 . . ?
C110 C109 H10T 110.2 . . ?
C109 C110 H11A 111.0 . . ?
C109 C110 H11B 111.0 . . ?
C109 C110 C111 103.6(3) . . ?
H11A C110 H11B 109.0 . . ?
C111 C110 H11A 111.0 . . ?
C111 C110 H11B 111.0 . . ?
C110 C111 H11C 111.3 . . ?
C110 C111 H11D 111.3 . . ?
C110 C111 C112 102.4(3) . . ?
H11C C111 H11D 109.2 . . ?
C112 C111 H11C 111.3 . . ?
C112 C111 H11D 111.3 . . ?
O13 C112 C111 105.9(3) . . ?
O13 C112 H11E 110.6 . . ?
O13 C112 H11F 110.6 . . ?
C111 C112 H11E 110.6 . . ?
C111 C112 H11F 110.6 . . ?
H11E C112 H11F 108.7 . . ?
C17' O15' C20' 104.8(13) . . ?
O15' C17' H17A 111.2 . . ?
O15' C17' H17B 111.2 . . ?
O15' C17' C18' 103.0(15) . . ?
H17A C17' H17B 109.1 . . ?
C18' C17' H17A 111.2 . . ?
C18' C17' H17B 111.2 . . ?
C17' C18' H18A 111.0 . . ?
C17' C18' H18B 111.0 . . ?
H18A C18' H18B 109.0 . . ?
C19' C18' C17' 103.6(14) . . ?
C19' C18' H18A 111.0 . . ?
C19' C18' H18B 111.0 . . ?
C18' C19' H19A 110.9 . . ?
C18' C19' H19B 110.9 . . ?
C18' C19' C20' 104.1(12) . . ?
H19A C19' H19B 109.0 . . ?
C20' C19' H19A 110.9 . . ?
C20' C19' H19B 110.9 . . ?
O15' C20' C19' 107.2(12) . . ?
O15' C20' H20A 110.3 . . ?
O15' C20' H20B 110.3 . . ?
C19' C20' H20A 110.3 . . ?
C19' C20' H20B 110.3 . . ?
H20A C20' H20B 108.5 . . ?
C117 O15 C120 108.4(4) . . ?
O15 C117 H11G 110.2 . . ?
O15 C117 H11H 110.2 . . ?
O15 C117 C118 107.7(6) . . ?
H11G C117 H11H 108.5 . . ?
C118 C117 H11G 110.2 . . ?
C118 C117 H11H 110.2 . . ?
C117 C118 H11I 111.5 . . ?
C117 C118 H11J 111.5 . . ?
C117 C118 C119 101.1(6) . . ?
H11I C118 H11J 109.4 . . ?
C119 C118 H11I 111.5 . . ?
C119 C118 H11J 111.5 . . ?
C118 C119 H11K 110.9 . . ?
C118 C119 H11L 110.9 . . ?
C118 C119 C120 104.2(6) . . ?
H11K C119 H11L 108.9 . . ?
C120 C119 H11K 110.9 . . ?
C120 C119 H11L 110.9 . . ?
O15 C120 C119 106.6(4) . . ?
O15 C120 H12N 110.4 . . ?
O15 C120 H12O 110.4 . . ?
C119 C120 H12N 110.4 . . ?
C119 C120 H12O 110.4 . . ?
H12N C120 H12O 108.6 . . ?
C116 O14 C113 108.4(3) . . ?
O14 C113 H11M 110.0 . . ?
O14 C113 H11N 110.0 . . ?
O14 C113 C114 108.5(3) . . ?
H11M C113 H11N 108.4 . . ?
C114 C113 H11M 110.0 . . ?
C114 C113 H11N 110.0 . . ?
C113 C114 H11O 111.7 . . ?
C113 C114 H11P 111.7 . . ?
C113 C114 C115 100.1(3) . . ?
H11O C114 H11P 109.5 . . ?
C115 C114 H11O 111.7 . . ?
C115 C114 H11P 111.8 . . ?
C114 C115 H11Q 111.4 . . ?
C114 C115 H11R 111.4 . . ?
H11Q C115 H11R 109.2 . . ?
C116 C115 C114 102.0(3) . . ?
C116 C115 H11Q 111.4 . . ?
C116 C115 H11R 111.4 . . ?
O14 C116 C115 107.1(3) . . ?
O14 C116 H11S 110.3 . . ?
O14 C116 H11T 110.3 . . ?
C115 C116 H11S 110.3 . . ?
C115 C116 H11T 110.3 . . ?
H11S C116 H11T 108.5 . . ?
C123 O16 C122 110.4(3) . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C122 C121 H12D 109.5 . . ?
C122 C121 H12E 109.5 . . ?
C122 C121 H12F 109.5 . . ?
O16 C122 C121 106.5(3) . . ?
O16 C122 H12G 110.4 . . ?
O16 C122 H12H 110.4 . . ?
C121 C122 H12G 110.4 . . ?
C121 C122 H12H 110.4 . . ?
H12G C122 H12H 108.6 . . ?
O16 C123 H12I 110.2 . . ?
O16 C123 H12J 110.2 . . ?
O16 C123 C124 107.7(3) . . ?
H12I C123 H12J 108.5 . . ?
C124 C123 H12I 110.2 . . ?
C124 C123 H12J 110.2 . . ?
C123 C124 H12K 109.5 . . ?
C123 C124 H12L 109.5 . . ?
C123 C124 H12M 109.5 . . ?
H12K C124 H12L 109.5 . . ?
H12K C124 H12M 109.5 . . ?
H12L C124 H12M 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 N1 C7 C6 -1.2(3) . . . . ?
Fe1 N1 C7 C8 -179.6(2) . . . . ?
Fe1 N1 C11 C10 178.8(2) . . . . ?
Fe1 N2 C19 C18 -1.6(3) . . . . ?
Fe1 N2 C19 C20 179.42(18) . . . . ?
Fe1 N2 C23 C22 178.31(19) . . . . ?
Fe1 N3 C31 C30 1.5(2) . . . . ?
Fe1 N3 C31 C32 -177.15(17) . . . . ?
Fe1 N3 C35 C34 178.50(18) . . . . ?
Fe1 C1 C2 C3 -177.4(2) . . . . ?
Fe1 C1 C6 C5 178.4(2) . . . . ?
Fe1 C1 C6 C7 -1.6(3) . . . . ?
Fe1 C13 C14 C15 -178.0(2) . . . . ?
Fe1 C13 C18 C17 177.3(2) . . . . ?
Fe1 C13 C18 C19 -2.3(3) . . . . ?
Fe1 C25 C26 C27 -170.20(18) . . . . ?
Fe1 C25 C30 C29 175.72(17) . . . . ?
Fe1 C25 C30 C31 -2.3(2) . . . . ?
N1 C7 C8 C9 0.2(4) . . . . ?
N2 C19 C20 C21 3.0(4) . . . . ?
N3 C31 C32 C33 -2.4(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 C12 179.5(3) . . . . ?
C1 C6 C7 N1 1.8(3) . . . . ?
C1 C6 C7 C8 -179.9(3) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
C2 C1 C6 C7 -179.9(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 1.6(4) . . . . ?
C4 C5 C6 C1 -1.2(4) . . . . ?
C4 C5 C6 C7 178.8(3) . . . . ?
C5 C6 C7 N1 -178.2(2) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C6 C7 C8 C9 -178.0(3) . . . . ?
C7 N1 C11 C10 -1.9(4) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 N1 1.6(4) . . . . ?
C11 N1 C7 C6 179.4(2) . . . . ?
C11 N1 C7 C8 1.0(4) . . . . ?
C12 C3 C4 C5 179.3(3) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C13 C14 C15 C24 -178.8(3) . . . . ?
C13 C18 C19 N2 2.5(3) . . . . ?
C13 C18 C19 C20 -178.6(2) . . . . ?
C14 C13 C18 C17 -1.4(3) . . . . ?
C14 C13 C18 C19 179.0(2) . . . . ?
C14 C15 C16 C17 -1.5(4) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C16 C17 C18 C13 1.0(4) . . . . ?
C16 C17 C18 C19 -179.5(2) . . . . ?
C17 C18 C19 N2 -177.1(2) . . . . ?
C17 C18 C19 C20 1.8(4) . . . . ?
C18 C13 C14 C15 0.4(4) . . . . ?
C18 C19 C20 C21 -175.8(2) . . . . ?
C19 N2 C23 C22 -0.3(4) . . . . ?
C19 C20 C21 C22 -1.9(4) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 N2 1.3(4) . . . . ?
C23 N2 C19 C18 177.1(2) . . . . ?
C23 N2 C19 C20 -1.9(3) . . . . ?
C24 C15 C16 C17 178.3(3) . . . . ?
C25 C26 C27 C28 -2.9(3) . . . . ?
C25 C26 C27 C36 175.5(2) . . . . ?
C25 C30 C31 N3 0.5(3) . . . . ?
C25 C30 C31 C32 179.1(2) . . . . ?
C26 C25 C30 C29 5.0(3) . . . . ?
C26 C25 C30 C31 -173.03(19) . . . . ?
C26 C27 C28 C29 3.7(3) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
C28 C29 C30 C25 -4.3(3) . . . . ?
C28 C29 C30 C31 173.6(2) . . . . ?
C29 C30 C31 N3 -177.5(2) . . . . ?
C29 C30 C31 C32 1.1(4) . . . . ?
C30 C25 C26 C27 -1.4(3) . . . . ?
C30 C31 C32 C33 179.1(2) . . . . ?
C31 N3 C35 C34 -3.5(3) . . . . ?
C31 C32 C33 C34 -1.1(4) . . . . ?
C32 C33 C34 C35 2.3(4) . . . . ?
C33 C34 C35 N3 0.0(4) . . . . ?
C35 N3 C31 C30 -176.74(19) . . . . ?
C35 N3 C31 C32 4.6(3) . . . . ?
C36 C27 C28 C29 -174.7(2) . . . . ?
Fe2 N4 C55 C54 6.3(2) . . . . ?
Fe2 N4 C55 C56 -170.89(18) . . . . ?
Fe2 N4 C59 C58 169.45(19) . . . . ?
Fe2 N5 C67 C66 2.6(3) . . . . ?
Fe2 N5 C67 C68 -176.58(17) . . . . ?
Fe2 N5 C71 C70 177.0(2) . . . . ?
Fe2 N6 C43 C42 -4.1(3) . . . . ?
Fe2 N6 C43 C44 176.2(2) . . . . ?
Fe2 N6 C47 C46 -178.9(2) . . . . ?
Fe2 C37 C38 C39 177.10(19) . . . . ?
Fe2 C37 C42 C41 -176.9(2) . . . . ?
Fe2 C37 C42 C43 1.7(3) . . . . ?
Fe2 C49 C50 C51 -175.10(18) . . . . ?
Fe2 C49 C54 C53 174.24(18) . . . . ?
Fe2 C49 C54 C55 -4.7(3) . . . . ?
Fe2 C61 C62 C63 -170.72(18) . . . . ?
Fe2 C61 C66 C65 174.14(18) . . . . ?
Fe2 C61 C66 C67 -4.5(3) . . . . ?
N4 C55 C56 C57 0.4(4) . . . . ?
N5 C67 C68 C69 -1.5(4) . . . . ?
N6 C43 C44 C45 2.7(5) . . . . ?
C37 C38 C39 C40 -0.5(4) . . . . ?
C37 C38 C39 C48 -179.2(2) . . . . ?
C37 C42 C43 N6 1.6(3) . . . . ?
C37 C42 C43 C44 -178.7(3) . . . . ?
C38 C37 C42 C41 0.2(4) . . . . ?
C38 C37 C42 C43 178.9(2) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C39 C40 C41 C42 0.8(5) . . . . ?
C40 C41 C42 C37 -0.9(5) . . . . ?
C40 C41 C42 C43 -179.4(3) . . . . ?
C41 C42 C43 N6 -179.8(3) . . . . ?
C41 C42 C43 C44 0.0(5) . . . . ?
C42 C37 C38 C39 0.5(3) . . . . ?
C42 C43 C44 C45 -177.0(3) . . . . ?
C43 N6 C47 C46 -0.8(4) . . . . ?
C43 C44 C45 C46 -0.4(6) . . . . ?
C44 C45 C46 C47 -2.5(6) . . . . ?
C45 C46 C47 N6 3.1(5) . . . . ?
C47 N6 C43 C42 177.7(2) . . . . ?
C47 N6 C43 C44 -2.1(4) . . . . ?
C48 C39 C40 C41 178.6(3) . . . . ?
C49 C50 C51 C52 2.1(4) . . . . ?
C49 C50 C51 C60 -178.6(2) . . . . ?
C49 C54 C55 N4 -1.0(3) . . . . ?
C49 C54 C55 C56 175.9(2) . . . . ?
C50 C49 C54 C53 -1.7(3) . . . . ?
C50 C49 C54 C55 179.4(2) . . . . ?
C50 C51 C52 C53 -2.5(4) . . . . ?
C51 C52 C53 C54 1.0(4) . . . . ?
C52 C53 C54 C49 1.2(4) . . . . ?
C52 C53 C54 C55 -179.9(2) . . . . ?
C53 C54 C55 N4 -180.0(2) . . . . ?
C53 C54 C55 C56 -3.0(4) . . . . ?
C54 C49 C50 C51 0.0(3) . . . . ?
C54 C55 C56 C57 -176.4(2) . . . . ?
C55 N4 C59 C58 -2.6(4) . . . . ?
C55 C56 C57 C58 -2.2(4) . . . . ?
C56 C57 C58 C59 1.6(4) . . . . ?
C57 C58 C59 N4 0.8(4) . . . . ?
C59 N4 C55 C54 179.1(2) . . . . ?
C59 N4 C55 C56 2.0(3) . . . . ?
C60 C51 C52 C53 178.1(2) . . . . ?
C61 C62 C63 C64 -2.0(3) . . . . ?
C61 C62 C63 C72 179.0(2) . . . . ?
C61 C66 C67 N5 1.2(3) . . . . ?
C61 C66 C67 C68 -179.7(2) . . . . ?
C62 C61 C66 C65 1.1(3) . . . . ?
C62 C61 C66 C67 -177.6(2) . . . . ?
C62 C63 C64 C65 1.2(3) . . . . ?
C63 C64 C65 C66 0.7(4) . . . . ?
C64 C65 C66 C61 -1.9(3) . . . . ?
C64 C65 C66 C67 176.6(2) . . . . ?
C65 C66 C67 N5 -177.4(2) . . . . ?
C65 C66 C67 C68 1.7(4) . . . . ?
C66 C61 C62 C63 0.9(3) . . . . ?
C66 C67 C68 C69 179.5(2) . . . . ?
C67 N5 C71 C70 -2.7(4) . . . . ?
C67 C68 C69 C70 -0.9(4) . . . . ?
C68 C69 C70 C71 1.4(4) . . . . ?
C69 C70 C71 N5 0.5(4) . . . . ?
C71 N5 C67 C66 -177.6(2) . . . . ?
C71 N5 C67 C68 3.2(3) . . . . ?
C72 C63 C64 C65 -179.8(2) . . . . ?
K1 O1 C74 C73 50.4(3) . . . . ?
K1 O1 C75 C76 -46.8(2) . . . . ?
K1 O2 C76 C75 -50.2(2) . . . . ?
K1 O2 C77 C78 47.8(2) . . . . ?
K1 O3 C80 C79 52.7(3) . . . . ?
K1 O3 C81 C82 -46.1(3) . . . . ?
K1 O4 C82 C81 -48.1(3) . . . . ?
K1 O4 C83 C84 41.1(3) . . . . ?
K1 O5 C86 C85 50.0(3) . . . . ?
K1 O5 C87 C88 -45.2(3) . . . . ?
K1 O6 C88 C87 -47.2(3) . . . . ?
K1 O6 C89 C90 50.3(2) . . . . ?
K1 N7 C73 C74 45.0(3) . . . . ?
K1 N7 C79 C80 42.3(3) . . . . ?
K1 N7 C85 C86 43.9(3) . . . . ?
K1 N8 C78 C77 45.9(3) . . . . ?
K1 N8 C84 C83 45.9(2) . . . . ?
K1 N8 C90 C89 45.2(3) . . . . ?
O1 C75 C76 O2 64.4(3) . . . . ?
O2 C77 C78 N8 -64.3(3) . . . . ?
O3 C81 C82 O4 62.3(3) . . . . ?
O4 C83 C84 N8 -58.9(3) . . . . ?
O5 C87 C88 O6 61.3(3) . . . . ?
O6 C89 C90 N8 -66.5(3) . . . . ?
N7 C73 C74 O1 -66.0(3) . . . . ?
N7 C79 C80 O3 -64.8(4) . . . . ?
N7 C85 C86 O5 -64.1(3) . . . . ?
C73 N7 C79 C80 -76.7(3) . . . . ?
C73 N7 C85 C86 163.6(3) . . . . ?
C74 O1 C75 C76 175.4(2) . . . . ?
C75 O1 C74 C73 -171.6(2) . . . . ?
C76 O2 C77 C78 -178.3(2) . . . . ?
C77 O2 C76 C75 174.6(2) . . . . ?
C78 N8 C84 C83 167.0(2) . . . . ?
C78 N8 C90 C89 -75.2(3) . . . . ?
C79 N7 C73 C74 164.5(2) . . . . ?
C79 N7 C85 C86 -76.3(3) . . . . ?
C80 O3 C81 C82 178.1(3) . . . . ?
C81 O3 C80 C79 -172.3(3) . . . . ?
C82 O4 C83 C84 -175.5(2) . . . . ?
C83 O4 C82 C81 166.4(2) . . . . ?
C84 N8 C78 C77 -74.4(3) . . . . ?
C84 N8 C90 C89 164.0(2) . . . . ?
C85 N7 C73 C74 -74.9(3) . . . . ?
C85 N7 C79 C80 162.3(3) . . . . ?
C86 O5 C87 C88 177.5(2) . . . . ?
C87 O5 C86 C85 -173.9(2) . . . . ?
C88 O6 C89 C90 -174.7(2) . . . . ?
C89 O6 C88 C87 177.8(2) . . . . ?
C90 N8 C78 C77 164.2(2) . . . . ?
C90 N8 C84 C83 -71.6(3) . . . . ?
K2 O7 C92 C91 49.2(2) . . . . ?
K2 O7 C93 C94 -47.8(2) . . . . ?
K2 O8 C94 C93 -46.9(3) . . . . ?
K2 O8 C95' C96' 44.8(7) . . . . ?
K2 O8 C95 C96 57.2(11) . . . . ?
K2 O9 C98 C97 50.5(2) . . . . ?
K2 O9 C99 C100 -48(2) . . . . ?
K2 O9 C99' C00' -53.0(10) . . . . ?
K2 O10' C00' C99' -45.9(8) . . . . ?
K2 O10' C01' C02' 46.4(7) . . . . ?
K2 O10 C100 C99 -47.5(14) . . . . ?
K2 O10 C101 C102 48.7(14) . . . . ?
K2 O11 C05' C06' -46.2(12) . . . . ?
K2 O11 C104 C103 39.8(3) . . . . ?
K2 O11 C105 C106 -53(2) . . . . ?
K2 O12' C06' C05' -43.5(8) . . . . ?
K2 O12' C07' C08' 53.0(8) . . . . ?
K2 O12 C106 C105 -44.7(15) . . . . ?
K2 O12 C107 C108 53.8(13) . . . . ?
K2 N9 C91 C92 45.6(2) . . . . ?
K2 N9 C97 C98 44.1(3) . . . . ?
K2 N9 C103 C104 47.1(2) . . . . ?
K2 N10 C96 C95 47.7(12) . . . . ?
K2 N10 C102 C101 43.5(11) . . . . ?
K2 N10 C108 C107 40.9(13) . . . . ?
K2 N10' C02' C01' 46.1(6) . . . . ?
K2 N10' C08' C07' 41.3(7) . . . . ?
K2 N10' C96' C95' 44.2(7) . . . . ?
O7 C93 C94 O8 62.7(3) . . . . ?
O8 C95' C96' N10' -59.9(8) . . . . ?
O8 C95 C96 N10 -73.6(14) . . . . ?
O9 C99 C100 O10 69(2) . . . . ?
O10' C00' C99' O9 62.8(11) . . . . ?
O10' C01' C02' N10' -63.7(8) . . . . ?
O10 C101 C102 N10 -63.5(15) . . . . ?
O11 C05' C06' O12' 61.2(13) . . . . ?
O11 C105 C106 O12 60(2) . . . . ?
O12' C07' C08' N10' -65.3(8) . . . . ?
O12 C107 C108 N10 -65.2(15) . . . . ?
N9 C91 C92 O7 -65.8(3) . . . . ?
N9 C97 C98 O9 -65.0(3) . . . . ?
N9 C103 C104 O11 -59.7(3) . . . . ?
C00' O10' C01' C02' -172.6(6) . . . . ?
C01' O10' C00' C99' 173.8(8) . . . . ?
C02' N10' C08' C07' -78.7(8) . . . . ?
C02' N10' C96' C95' 165.7(6) . . . . ?
C05' O11 C104 C103 -176.8(8) . . . . ?
C06' O12' C07' C08' -172.2(6) . . . . ?
C07' O12' C06' C05' -178.6(8) . . . . ?
C08' N10' C02' C01' 164.6(6) . . . . ?
C08' N10' C96' C95' -73.8(8) . . . . ?
C91 N9 C97 C98 162.9(2) . . . . ?
C91 N9 C103 C104 -70.5(3) . . . . ?
C92 O7 C93 C94 175.7(2) . . . . ?
C93 O7 C92 C91 -174.6(2) . . . . ?
C94 O8 C95' C96' -172.5(5) . . . . ?
C94 O8 C95 C96 -175.4(8) . . . . ?
C95' O8 C94 C93 168.2(4) . . . . ?
C95 O8 C94 C93 -173.2(7) . . . . ?
C96' N10' C02' C01' -75.5(7) . . . . ?
C96' N10' C08' C07' 160.8(7) . . . . ?
C96 N10 C102 C101 -71.3(14) . . . . ?
C96 N10 C108 C107 160.1(12) . . . . ?
C97 N9 C91 C92 -75.6(3) . . . . ?
C97 N9 C103 C104 168.7(2) . . . . ?
C98 O9 C99 C100 -176.8(13) . . . . ?
C98 O9 C99' C00' 174.7(6) . . . . ?
C99 O9 C98 C97 173.9(13) . . . . ?
C99' O9 C98 C97 -176.0(7) . . . . ?
C100 O10 C101 C102 -175.0(12) . . . . ?
C101 O10 C100 C99 173.3(15) . . . . ?
C102 N10 C96 C95 161.8(11) . . . . ?
C102 N10 C108 C107 -77.2(14) . . . . ?
C103 N9 C91 C92 163.8(2) . . . . ?
C103 N9 C97 C98 -75.6(3) . . . . ?
C104 O11 C05' C06' 167.4(7) . . . . ?
C104 O11 C105 C106 167.7(14) . . . . ?
C105 O11 C104 C103 -178.8(14) . . . . ?
C106 O12 C107 C108 -172.8(11) . . . . ?
C107 O12 C106 C105 -176.8(14) . . . . ?
C108 N10 C96 C95 -75.2(14) . . . . ?
C108 N10 C102 C101 165.9(10) . . . . ?
O13 C109 C110 C111 -19.1(4) . . . . ?
C109 O13 C112 C111 22.0(3) . . . . ?
C109 C110 C111 C112 31.1(4) . . . . ?
C110 C111 C112 O13 -33.1(4) . . . . ?
C112 O13 C109 C110 -1.8(3) . . . . ?
O15' C17' C18' C19' -40(3) . . . . ?
C17' O15' C20' C19' -26(3) . . . . ?
C17' C18' C19' C20' 23(4) . . . . ?
C18' C19' C20' O15' 1(4) . . . . ?
C20' O15' C17' C18' 41(2) . . . . ?
O15 C117 C118 C119 33.9(9) . . . . ?
C117 O15 C120 C119 1.4(7) . . . . ?
C117 C118 C119 C120 -31.6(9) . . . . ?
C118 C119 C120 O15 19.8(9) . . . . ?
C120 O15 C117 C118 -22.5(7) . . . . ?
O14 C113 C114 C115 28.5(4) . . . . ?
C113 O14 C116 C115 -15.2(5) . . . . ?
C113 C114 C115 C116 -35.7(4) . . . . ?
C114 C115 C116 O14 32.8(5) . . . . ?
C116 O14 C113 C114 -9.0(4) . . . . ?
C122 O16 C123 C124 -178.3(3) . . . . ?
C123 O16 C122 C121 -174.3(3) . . . . ?

_olex2_submission_original_sample_id neiar24
_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 1.378
_oxdiff_exptl_absorpt_empirical_full_min 0.842
####################################################################### 
# 
# 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_012mch-25
_database_code_depnum_ccdc_archive 'CCDC 2522249'
loop_
_audit_author_name
_audit_author_address
'Maria C. Healy'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2026-01-12 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_audit_creation_date             2025-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        012mch25
_chemical_formula_moiety         'C27 H33 Fe, C20 H40 Br Mg O5'
_chemical_formula_sum            'C47 H73 Br Fe Mg O5'
_chemical_formula_weight         878.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C47 H76 Br Fe Mg1 O4'
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'
Br Br -0.6763 1.2805 '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'
Mg Mg 0.1719 0.1771 '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                   12.4231(3)
_cell_length_b                   17.6759(5)
_cell_length_c                   21.3412(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.467(3)
_cell_angle_gamma                90
_cell_volume                     4665.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14918
_cell_measurement_temperature    149.9(3)
_cell_measurement_theta_max      76.1430
_cell_measurement_theta_min      4.2750
_cell_oxdiff_angle_alpha         89.970(3)
_cell_oxdiff_angle_beta          95.473(3)
_cell_oxdiff_angle_gamma         90.049(3)
_cell_oxdiff_length_a            12.4231(4)
_cell_oxdiff_length_b            17.6736(6)
_cell_oxdiff_length_c            21.3442(6)
_cell_oxdiff_measurement_reflns_used 14913
_cell_oxdiff_volume              4665.0(3)
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.308
_exptl_absorpt_coefficient_mu    4.047
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -2 13 0.2017
7 -1 7 0.0556
-7 1 -7 0.0491
0 -11 1 0.0300
-1 11 -1 0.0371
6 0 -10 0.1429

_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
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
-3.9095 -1.7540 12.5159 0.0826 0.3388 0.9372
6.5403 -0.8536 6.9307 0.2267 0.9449 -0.2360
-6.5092 0.8646 -7.0080 -0.2271 -0.9464 0.2296
0.4830 -11.4133 1.0504 0.9913 -0.0259 0.1292
-0.7788 11.4039 -0.5843 -0.9963 0.0261 -0.0819
6.2375 0.0642 -9.7626 0.1174 -0.0019 -0.9931

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41369
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.003
_diffrn_reflns_theta_min         3.961
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -15.00   1.00    5.50    --  -41.90 -57.00 120.00   96
  2  ω    -44.00  20.00   1.00    5.50    --  -41.90  57.00-120.00   64
  3  ω     -2.00  27.00   1.00    5.50    --  -41.90  19.00 -60.00   29
  4  ω      7.00  33.00   1.00    5.50    --  -41.90  19.00-150.00   26
  5  ω     58.00  87.00   1.00    5.50    --   41.90-125.00-150.00   29
  6  ω    108.00 150.00   1.00   22.00    --  111.00  77.00-120.00   42
  7  ω     42.00  69.00   1.00   22.00    --  111.00 -45.00 -90.00   27
  8  ω     91.00 177.00   1.00   22.00    --  111.00  30.00-150.00   86
  9  ω     40.00  72.00   1.00   22.00    --  111.00 -45.00-150.00   32
 10  ω     42.00  71.00   1.00   22.00    --  111.00 -45.00  90.00   29
 11  ω     48.00  93.00   1.00   22.00    --  111.00 -61.00  60.00   45
 12  ω    140.00 166.00   1.00   22.00    --  111.00 125.00 -60.00   26
 13  ω     75.00 112.00   1.00   22.00    --  111.00-125.00 -90.00   37
 14  ω    114.00 163.00   1.00   22.00    --  111.00  77.00 120.00   49
 15  ω     30.00  56.00   1.00   22.00    --  111.00 -94.00  90.00   26
 16  ω     57.00 112.00   1.00   22.00    --  111.00-125.00-120.00   55
 17  ω     77.00 105.00   1.00   22.00    --  111.00 -94.00  90.00   28
 18  ω    105.00 175.00   1.00   22.00    --  111.00  15.00 -30.00   70
 19  ω     41.00  79.00   1.00   22.00    --  111.00-125.00 -30.00   38
 20  ω     42.00  68.00   1.00   22.00    --  111.00 -45.00 120.00   26
 21  ω     64.00 107.00   1.00   22.00    --  111.00 -94.00 150.00   43
 22  ω     80.00 107.00   1.00   22.00    --  111.00 -94.00 120.00   27
 23  ω     47.00  72.00   1.00   22.00    --  111.00 -45.00-180.00   25
 24  ω     -3.00  35.00   1.00    5.50    --  -41.90  19.00  90.00   38
 25  ω     -4.00  22.00   1.00    5.50    --  -41.90  19.00-120.00   26
 26  ω    -78.00  -9.00   1.00    5.50    --  -41.90 125.00 -90.00   69
 27  ω    -17.00  30.00   1.00    5.50    --  -41.90  37.00-180.00   47
 28  ω     14.00  76.00   1.00    5.50    --   41.90 -99.00  30.00   62
 29  ω    117.00 155.00   1.00   22.00    --  111.00  45.00-120.00   38
 30  ω    109.00 142.00   1.00   22.00    --  111.00  77.00  90.00   33
 31  ω     31.00  57.00   1.00   22.00    --  111.00 -94.00 -60.00   26
 32  ω     77.00 112.00   1.00   22.00    --  111.00-125.00 -30.00   35
 33  ω     82.00 107.00   1.00   22.00    --  111.00 -94.00-120.00   25
 34  ω     41.00  68.00   1.00   22.00    --  111.00-125.00 120.00   27
 35  ω     86.00 112.00   1.00   22.00    --  111.00-125.00 120.00   26
 36  ω    103.00 136.00   1.00   22.00    --  111.00  77.00 -30.00   33
 37  ω     42.00  71.00   1.00   22.00    --  111.00 -45.00   0.00   29
 38  ω    117.00 158.00   1.00   22.00    --  111.00  30.00  30.00   41
 39  ω     30.00  55.00   1.00   22.00    --  111.00 -94.00-120.00   25
 40  ω     53.00  90.00   1.00   22.00    --  111.00 -61.00 -60.00   37
 41  ω     40.00  66.00   1.00   22.00    --  111.00 -45.00  60.00   26
 42  ω     43.00  69.00   1.00   22.00    --  111.00 -77.00 -90.00   26
 43  ω     58.00  90.00   1.00   22.00    --  111.00 -61.00   0.00   32
 44  ω     75.00 106.00   1.00   22.00    --  111.00 -94.00  30.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0219454000
_diffrn_orient_matrix_UB_12      -0.0857925000
_diffrn_orient_matrix_UB_13      0.0014319000
_diffrn_orient_matrix_UB_21      0.0868454000
_diffrn_orient_matrix_UB_22      0.0110782000
_diffrn_orient_matrix_UB_23      0.0557522000
_diffrn_orient_matrix_UB_31      -0.0865813000
_diffrn_orient_matrix_UB_32      -0.0107207000
_diffrn_orient_matrix_UB_33      0.0463347000
_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                6868
_reflns_number_total             9585
_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 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.771
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.025
_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)+(0.0506P)²+6.4072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1486
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C43(H43A,H43B), C35(H35A,H35B), C44(H44A,H44B), C46(H46A,
 H46B), C32(H32A,H32B), C38(H38A,H38B), C34(H34A,H34B), C33(H33A,H33B),
 C45(H45A,H45B), C37(H37A,H37B), C39(H39A,H39B), C36(H36A,H36B), C47(H47A,H47B),
  C28(H28A,H28B), C42(H42A,H42B), C29(H29A,H29B), C41(H41A,H41B), C30(H30A,
 H30B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C13(H13), C7(H7), C16(H16), C25(H25), C4(H4)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C3(H3A,H3B,
 H3C), C9(H9A,H9B,H9C), C27(H27A,H27B,H27C), C15(H15A,H15B,H15C), C24(H24A,H24B,
 H24C), C6(H6A,H6B,H6C)
;
_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 0.30860(4) 0.20748(3) 0.57022(2) 0.02460(13) Uani 1 1 d . . . . .
Br1 Br 0.26676(5) 0.55337(3) 0.25800(3) 0.0702(2) Uani 1 1 d . . . . .
Mg1 Mg 0.35405(9) 0.42460(7) 0.23864(5) 0.0271(2) Uani 1 1 d . . . . .
O2 O 0.42097(18) 0.31586(13) 0.22448(11) 0.0264(5) Uani 1 1 d . . . . .
O4 O 0.47325(19) 0.47373(13) 0.18423(11) 0.0287(5) Uani 1 1 d . . . . .
O5 O 0.25518(19) 0.40765(16) 0.15389(12) 0.0350(6) Uani 1 1 d . . . . .
O3 O 0.4691(2) 0.43582(14) 0.31803(11) 0.0331(6) Uani 1 1 d . . . . .
O1 O 0.2430(2) 0.36904(19) 0.29212(13) 0.0437(7) Uani 1 1 d . . . . .
C1 C 0.3345(3) 0.14246(19) 0.65233(16) 0.0257(7) Uani 1 1 d . . . . .
C20 C 0.0647(3) 0.2257(2) 0.52852(15) 0.0271(7) Uani 1 1 d . . . . .
C10 C 0.4293(3) 0.21534(19) 0.50962(16) 0.0256(7) Uani 1 1 d . . . . .
C19 C 0.1629(3) 0.2633(2) 0.54682(15) 0.0254(7) Uani 1 1 d . . . . .
C11 C 0.5327(3) 0.24543(19) 0.52837(17) 0.0286(7) Uani 1 1 d . . . . .
C2 C 0.3540(3) 0.0644(2) 0.64984(16) 0.0286(7) Uani 1 1 d . . . . .
C17 C 0.4151(3) 0.18478(19) 0.44811(16) 0.0278(7) Uani 1 1 d . . . . .
C8 C 0.3318(3) 0.1739(2) 0.71262(16) 0.0276(7) Uani 1 1 d . . . . .
C22 C -0.0312(3) 0.2651(2) 0.51355(17) 0.0334(8) Uani 1 1 d . . . . .
H22 H -0.095462 0.237722 0.500959 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6157(3) 0.2434(2) 0.48876(18) 0.0321(8) Uani 1 1 d . . . . .
H13 H 0.684026 0.264383 0.502979 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3442(3) 0.1284(2) 0.76651(17) 0.0345(8) Uani 1 1 d . . . . .
H7 H 0.338016 0.151015 0.806411 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4993(3) 0.1823(2) 0.40948(17) 0.0320(8) Uani 1 1 d . . . . .
H16 H 0.487033 0.160301 0.368819 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1579(3) 0.3431(2) 0.54741(16) 0.0297(7) Uani 1 1 d . . . . .
C40 C 0.5903(3) 0.4791(2) 0.19820(19) 0.0331(8) Uani 1 1 d . . . . .
H40A H 0.627752 0.448427 0.168082 0.040 Uiso 1 1 calc R U . . .
H40B H 0.612465 0.460968 0.241403 0.040 Uiso 1 1 calc R U . . .
C23 C -0.0351(3) 0.3437(2) 0.51662(19) 0.0365(8) Uani 1 1 d . . . . .
C14 C 0.6011(3) 0.2114(2) 0.42911(18) 0.0336(8) Uani 1 1 d . . . . .
C18 C 0.3055(3) 0.1537(2) 0.42308(18) 0.0357(8) Uani 1 1 d . . . . .
H18A H 0.291570 0.106540 0.445039 0.054 Uiso 1 1 calc R U . . .
H18B H 0.304963 0.143781 0.377874 0.054 Uiso 1 1 calc R U . . .
H18C H 0.249251 0.190753 0.430168 0.054 Uiso 1 1 calc R U . . .
C25 C 0.0611(3) 0.3818(2) 0.53382(18) 0.0336(8) Uani 1 1 d . . . . .
H25 H 0.060662 0.435421 0.536333 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4449(3) 0.5335(2) 0.13913(19) 0.0384(9) Uani 1 1 d . . . . .
H43A H 0.367256 0.546625 0.138187 0.046 Uiso 1 1 calc R U . . .
H43B H 0.460922 0.518448 0.096322 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5553(3) 0.2809(2) 0.59297(18) 0.0375(8) Uani 1 1 d . . . . .
H12A H 0.509281 0.325573 0.595942 0.056 Uiso 1 1 calc R U . . .
H12B H 0.631465 0.296012 0.599429 0.056 Uiso 1 1 calc R U . . .
H12C H 0.539788 0.244163 0.625278 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3717(3) 0.0211(2) 0.70435(18) 0.0361(8) Uani 1 1 d . . . . .
H4 H 0.388920 -0.031043 0.700930 0.043 Uiso 1 1 calc R U . . .
C21 C 0.0628(3) 0.1401(2) 0.52427(19) 0.0345(8) Uani 1 1 d . . . . .
H21A H 0.102705 0.123816 0.489170 0.052 Uiso 1 1 calc R U . . .
H21B H -0.012214 0.122624 0.517260 0.052 Uiso 1 1 calc R U . . .
H21C H 0.096743 0.118597 0.563623 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5287(3) 0.2979(2) 0.20522(18) 0.0326(8) Uani 1 1 d . . . . .
H35A H 0.586061 0.316480 0.236888 0.039 Uiso 1 1 calc R U . . .
H35B H 0.538847 0.321512 0.164117 0.039 Uiso 1 1 calc R U . . .
C44 C 0.2949(3) 0.3722(2) 0.09918(17) 0.0355(8) Uani 1 1 d . . . . .
H44A H 0.268563 0.319488 0.094413 0.043 Uiso 1 1 calc R U . . .
H44B H 0.374927 0.371964 0.102822 0.043 Uiso 1 1 calc R U . . .
C46 C 0.1382(3) 0.4417(2) 0.06230(19) 0.0406(9) Uani 1 1 d . . . . .
H46A H 0.117719 0.492987 0.046884 0.049 Uiso 1 1 calc R U . . .
H46B H 0.082997 0.405183 0.044518 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3550(4) 0.0252(2) 0.58711(19) 0.0405(9) Uani 1 1 d . . . . .
H3A H 0.280599 0.014709 0.569850 0.061 Uiso 1 1 calc R U . . .
H3B H 0.395120 -0.022445 0.592705 0.061 Uiso 1 1 calc R U . . .
H3C H 0.390038 0.057924 0.558020 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3649(3) 0.0522(2) 0.76362(18) 0.0392(9) Uani 1 1 d . . . . .
C32 C 0.3575(3) 0.2463(2) 0.2228(2) 0.0408(9) Uani 1 1 d . . . . .
H32A H 0.283104 0.255400 0.203303 0.049 Uiso 1 1 calc R U . . .
H32B H 0.353625 0.226177 0.265821 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3214(3) 0.2586(2) 0.72019(19) 0.0384(9) Uani 1 1 d . . . . .
H9A H 0.392207 0.282346 0.718157 0.058 Uiso 1 1 calc R U . . .
H9B H 0.294785 0.269680 0.760984 0.058 Uiso 1 1 calc R U . . .
H9C H 0.270355 0.278499 0.686353 0.058 Uiso 1 1 calc R U . . .
C38 C 0.4914(4) 0.4941(2) 0.41617(19) 0.0457(10) Uani 1 1 d . . . . .
H38A H 0.415834 0.503135 0.425337 0.055 Uiso 1 1 calc R U . . .
H38B H 0.540155 0.527436 0.443226 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5325(4) 0.2125(2) 0.2004(2) 0.0434(10) Uani 1 1 d . . . . .
H34A H 0.577718 0.196300 0.167018 0.052 Uiso 1 1 calc R U . . .
H34B H 0.561049 0.189476 0.240856 0.052 Uiso 1 1 calc R U . . .
C27 C 0.2601(3) 0.3886(2) 0.5616(2) 0.0400(9) Uani 1 1 d . . . . .
H27A H 0.244696 0.442286 0.553379 0.060 Uiso 1 1 calc R U . . .
H27B H 0.314894 0.371255 0.534749 0.060 Uiso 1 1 calc R U . . .
H27C H 0.287141 0.381922 0.605918 0.060 Uiso 1 1 calc R U . . .
C33 C 0.4159(4) 0.1920(2) 0.1839(2) 0.0523(12) Uani 1 1 d . . . . .
H33A H 0.394509 0.199268 0.138398 0.063 Uiso 1 1 calc R U . . .
H33B H 0.401703 0.138954 0.195372 0.063 Uiso 1 1 calc R U . . .
C45 C 0.2503(3) 0.4201(3) 0.04405(19) 0.0415(9) Uani 1 1 d . . . . .
H45A H 0.245231 0.390874 0.004323 0.050 Uiso 1 1 calc R U . . .
H45B H 0.295511 0.465545 0.039415 0.050 Uiso 1 1 calc R U . . .
C37 C 0.5225(4) 0.4113(3) 0.4255(2) 0.0543(12) Uani 1 1 d . . . . .
H37A H 0.470366 0.384795 0.450141 0.065 Uiso 1 1 calc R U . . .
H37B H 0.595798 0.406572 0.447757 0.065 Uiso 1 1 calc R U . . .
C39 C 0.5047(4) 0.5067(2) 0.3474(2) 0.0485(11) Uani 1 1 d . . . . .
H39A H 0.459306 0.549325 0.330343 0.058 Uiso 1 1 calc R U . . .
H39B H 0.581124 0.517196 0.340942 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6921(3) 0.2076(3) 0.3866(2) 0.0460(10) Uani 1 1 d . . . . .
H15A H 0.736837 0.162995 0.397344 0.069 Uiso 1 1 calc R U . . .
H15B H 0.736633 0.253328 0.392290 0.069 Uiso 1 1 calc R U . . .
H15C H 0.661543 0.204169 0.342606 0.069 Uiso 1 1 calc R U . . .
C36 C 0.5192(4) 0.3790(3) 0.3591(2) 0.0510(11) Uani 1 1 d . . . . .
H36A H 0.593306 0.368109 0.348088 0.061 Uiso 1 1 calc R U . . .
H36B H 0.476661 0.331595 0.355750 0.061 Uiso 1 1 calc R U . . .
C47 C 0.1483(3) 0.4392(4) 0.1334(2) 0.0611(15) Uani 1 1 d . . . . .
H47A H 0.141399 0.490724 0.150705 0.073 Uiso 1 1 calc R U . . .
H47B H 0.090757 0.406987 0.148321 0.073 Uiso 1 1 calc R U . . .
C28 C 0.1353(3) 0.3418(3) 0.2685(2) 0.0499(11) Uani 1 1 d . . . . .
H28A H 0.138594 0.310694 0.230106 0.060 Uiso 1 1 calc R U . . .
H28B H 0.084916 0.384474 0.258833 0.060 Uiso 1 1 calc R U . . .
C42 C 0.5154(4) 0.5992(2) 0.1632(3) 0.0587(13) Uani 1 1 d . . . . .
H42A H 0.530692 0.633314 0.128320 0.070 Uiso 1 1 calc R U . . .
H42B H 0.480327 0.628677 0.195071 0.070 Uiso 1 1 calc R U . . .
C24 C -0.1401(4) 0.3869(3) 0.5028(3) 0.0587(14) Uani 1 1 d . . . . .
H24A H -0.187915 0.376389 0.535675 0.088 Uiso 1 1 calc R U . . .
H24B H -0.175461 0.371002 0.461860 0.088 Uiso 1 1 calc R U . . .
H24C H -0.124814 0.441256 0.501763 0.088 Uiso 1 1 calc R U . . .
C29 C 0.1012(4) 0.2950(3) 0.3219(2) 0.0578(13) Uani 1 1 d . . . . .
H29A H 0.021742 0.288312 0.318791 0.069 Uiso 1 1 calc R U . . .
H29B H 0.136546 0.244730 0.323661 0.069 Uiso 1 1 calc R U . . .
C41 C 0.6173(4) 0.5622(2) 0.1919(3) 0.0555(13) Uani 1 1 d . . . . .
H41A H 0.639975 0.584377 0.233685 0.067 Uiso 1 1 calc R U . . .
H41B H 0.676495 0.568870 0.164495 0.067 Uiso 1 1 calc R U . . .
C30 C 0.1405(5) 0.3430(3) 0.3772(2) 0.0640(14) Uani 1 1 d . . . . .
H30A H 0.089064 0.384468 0.383514 0.077 Uiso 1 1 calc R U . . .
H30B H 0.151014 0.312374 0.416200 0.077 Uiso 1 1 calc R U . . .
C6 C 0.3821(5) 0.0041(3) 0.8224(2) 0.0644(14) Uani 1 1 d . . . . .
H6A H 0.457891 -0.011940 0.828678 0.097 Uiso 1 1 calc R U . . .
H6B H 0.335312 -0.040549 0.817842 0.097 Uiso 1 1 calc R U . . .
H6C H 0.364328 0.033747 0.858869 0.097 Uiso 1 1 calc R U . . .
C31 C 0.2458(5) 0.3733(5) 0.3594(2) 0.087(2) Uani 1 1 d . . . . .
H31A H 0.255564 0.426398 0.373630 0.104 Uiso 1 1 calc R U . . .
H31B H 0.306644 0.342863 0.379381 0.104 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.095(3) . ?
Fe1 C10 2.076(3) . ?
Fe1 C19 2.080(3) . ?
Br1 Mg1 2.5715(13) . ?
Mg1 O2 2.127(3) . ?
Mg1 O4 2.150(3) . ?
Mg1 O5 2.109(3) . ?
Mg1 O3 2.119(3) . ?
Mg1 O1 2.114(3) . ?
O2 C35 1.472(4) . ?
O2 C32 1.460(4) . ?
O4 C40 1.460(4) . ?
O4 C43 1.450(4) . ?
O5 C44 1.452(4) . ?
O5 C47 1.468(5) . ?
O3 C39 1.451(5) . ?
O3 C36 1.435(5) . ?
O1 C28 1.466(5) . ?
O1 C31 1.436(5) . ?
C1 C2 1.404(5) . ?
C1 C8 1.405(5) . ?
C20 C19 1.411(5) . ?
C20 C22 1.390(5) . ?
C20 C21 1.515(5) . ?
C10 C11 1.412(5) . ?
C10 C17 1.415(5) . ?
C19 C26 1.412(5) . ?
C11 C13 1.395(5) . ?
C11 C12 1.516(5) . ?
C2 C4 1.392(5) . ?
C2 C3 1.508(5) . ?
C17 C16 1.393(5) . ?
C17 C18 1.517(5) . ?
C8 C7 1.400(5) . ?
C8 C9 1.511(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C7 H7 0.9500 . ?
C7 C5 1.375(6) . ?
C16 H16 0.9500 . ?
C16 C14 1.392(5) . ?
C26 C25 1.389(5) . ?
C26 C27 1.510(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.515(5) . ?
C23 C25 1.390(5) . ?
C23 C24 1.517(5) . ?
C14 C15 1.517(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C25 H25 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.515(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.389(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.514(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.511(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.530(6) . ?
C46 C47 1.511(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 C6 1.514(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.500(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.521(6) . ?
C38 C39 1.508(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.502(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.526(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.501(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.503(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.498(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.496(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Fe1 C1 119.71(13) . . ?
C10 Fe1 C19 118.84(13) . . ?
C19 Fe1 C1 121.44(13) . . ?
O2 Mg1 Br1 177.61(8) . . ?
O2 Mg1 O4 89.40(10) . . ?
O4 Mg1 Br1 92.97(8) . . ?
O5 Mg1 Br1 92.49(9) . . ?
O5 Mg1 O2 87.32(11) . . ?
O5 Mg1 O4 88.22(10) . . ?
O5 Mg1 O3 172.92(11) . . ?
O5 Mg1 O1 92.31(11) . . ?
O3 Mg1 Br1 92.95(8) . . ?
O3 Mg1 O2 87.43(10) . . ?
O3 Mg1 O4 86.98(10) . . ?
O1 Mg1 Br1 91.01(10) . . ?
O1 Mg1 O2 86.61(12) . . ?
O1 Mg1 O4 175.95(13) . . ?
O1 Mg1 O3 92.12(11) . . ?
C35 O2 Mg1 127.8(2) . . ?
C32 O2 Mg1 123.2(2) . . ?
C32 O2 C35 108.4(3) . . ?
C40 O4 Mg1 129.8(2) . . ?
C43 O4 Mg1 121.1(2) . . ?
C43 O4 C40 105.2(3) . . ?
C44 O5 Mg1 122.4(2) . . ?
C44 O5 C47 106.9(3) . . ?
C47 O5 Mg1 129.7(3) . . ?
C39 O3 Mg1 125.5(2) . . ?
C36 O3 Mg1 130.0(2) . . ?
C36 O3 C39 104.1(3) . . ?
C28 O1 Mg1 126.0(2) . . ?
C31 O1 Mg1 124.1(3) . . ?
C31 O1 C28 107.2(3) . . ?
C2 C1 Fe1 121.4(3) . . ?
C2 C1 C8 116.3(3) . . ?
C8 C1 Fe1 122.2(3) . . ?
C19 C20 C21 119.7(3) . . ?
C22 C20 C19 121.8(3) . . ?
C22 C20 C21 118.6(3) . . ?
C11 C10 Fe1 122.7(2) . . ?
C11 C10 C17 115.8(3) . . ?
C17 C10 Fe1 121.3(3) . . ?
C20 C19 Fe1 123.5(3) . . ?
C20 C19 C26 115.8(3) . . ?
C26 C19 Fe1 120.6(3) . . ?
C10 C11 C12 119.9(3) . . ?
C13 C11 C10 121.5(3) . . ?
C13 C11 C12 118.6(3) . . ?
C1 C2 C3 120.1(3) . . ?
C4 C2 C1 121.5(3) . . ?
C4 C2 C3 118.4(3) . . ?
C10 C17 C18 119.5(3) . . ?
C16 C17 C10 121.8(3) . . ?
C16 C17 C18 118.7(3) . . ?
C1 C8 C9 120.0(3) . . ?
C7 C8 C1 121.0(3) . . ?
C7 C8 C9 119.0(3) . . ?
C20 C22 H22 119.3 . . ?
C20 C22 C23 121.5(4) . . ?
C23 C22 H22 119.3 . . ?
C11 C13 H13 119.1 . . ?
C14 C13 C11 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C8 C7 H7 118.9 . . ?
C5 C7 C8 122.2(3) . . ?
C5 C7 H7 118.9 . . ?
C17 C16 H16 119.3 . . ?
C14 C16 C17 121.5(3) . . ?
C14 C16 H16 119.3 . . ?
C19 C26 C27 119.8(3) . . ?
C25 C26 C19 121.8(3) . . ?
C25 C26 C27 118.3(3) . . ?
O4 C40 H40A 110.6 . . ?
O4 C40 H40B 110.6 . . ?
O4 C40 C41 105.6(3) . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 H40A 110.6 . . ?
C41 C40 H40B 110.6 . . ?
C22 C23 C24 121.8(4) . . ?
C25 C23 C22 117.6(3) . . ?
C25 C23 C24 120.6(4) . . ?
C13 C14 C16 117.5(3) . . ?
C13 C14 C15 121.8(4) . . ?
C16 C14 C15 120.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C25 C23 121.5(3) . . ?
C26 C25 H25 119.3 . . ?
C23 C25 H25 119.3 . . ?
O4 C43 H43A 111.0 . . ?
O4 C43 H43B 111.0 . . ?
O4 C43 C42 103.7(3) . . ?
H43A C43 H43B 109.0 . . ?
C42 C43 H43A 111.0 . . ?
C42 C43 H43B 111.0 . . ?
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 . . ?
C2 C4 H4 119.2 . . ?
C5 C4 C2 121.7(4) . . ?
C5 C4 H4 119.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C35 H35A 110.6 . . ?
O2 C35 H35B 110.6 . . ?
O2 C35 C34 105.6(3) . . ?
H35A C35 H35B 108.7 . . ?
C34 C35 H35A 110.6 . . ?
C34 C35 H35B 110.6 . . ?
O5 C44 H44A 110.8 . . ?
O5 C44 H44B 110.8 . . ?
O5 C44 C45 104.9(3) . . ?
H44A C44 H44B 108.8 . . ?
C45 C44 H44A 110.8 . . ?
C45 C44 H44B 110.8 . . ?
H46A C46 H46B 108.8 . . ?
C45 C46 H46A 110.8 . . ?
C45 C46 H46B 110.8 . . ?
C47 C46 H46A 110.8 . . ?
C47 C46 H46B 110.8 . . ?
C47 C46 C45 104.9(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 C5 C4 117.2(4) . . ?
C7 C5 C6 121.7(4) . . ?
C4 C5 C6 121.1(4) . . ?
O2 C32 H32A 110.7 . . ?
O2 C32 H32B 110.7 . . ?
O2 C32 C33 105.3(3) . . ?
H32A C32 H32B 108.8 . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H38A C38 H38B 109.2 . . ?
C37 C38 H38A 111.2 . . ?
C37 C38 H38B 111.2 . . ?
C39 C38 H38A 111.2 . . ?
C39 C38 H38B 111.2 . . ?
C39 C38 C37 102.6(4) . . ?
C35 C34 H34A 111.2 . . ?
C35 C34 H34B 111.2 . . ?
H34A C34 H34B 109.1 . . ?
C33 C34 C35 102.8(3) . . ?
C33 C34 H34A 111.2 . . ?
C33 C34 H34B 111.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C33 C34 102.9(3) . . ?
C32 C33 H33A 111.2 . . ?
C32 C33 H33B 111.2 . . ?
C34 C33 H33A 111.2 . . ?
C34 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
C44 C45 C46 102.5(3) . . ?
C44 C45 H45A 111.3 . . ?
C44 C45 H45B 111.3 . . ?
C46 C45 H45A 111.3 . . ?
C46 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
C38 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
C38 C37 C36 104.8(3) . . ?
H37A C37 H37B 108.9 . . ?
C36 C37 H37A 110.8 . . ?
C36 C37 H37B 110.8 . . ?
O3 C39 C38 103.7(3) . . ?
O3 C39 H39A 111.0 . . ?
O3 C39 H39B 111.0 . . ?
C38 C39 H39A 111.0 . . ?
C38 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C36 C37 106.1(3) . . ?
O3 C36 H36A 110.5 . . ?
O3 C36 H36B 110.5 . . ?
C37 C36 H36A 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
O5 C47 C46 107.3(3) . . ?
O5 C47 H47A 110.3 . . ?
O5 C47 H47B 110.3 . . ?
C46 C47 H47A 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.5 . . ?
O1 C28 H28A 111.0 . . ?
O1 C28 H28B 111.0 . . ?
O1 C28 C29 103.6(4) . . ?
H28A C28 H28B 109.0 . . ?
C29 C28 H28A 111.0 . . ?
C29 C28 H28B 111.0 . . ?
C43 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C41 C42 C43 104.0(4) . . ?
C41 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C29 H29A 111.6 . . ?
C28 C29 H29B 111.6 . . ?
H29A C29 H29B 109.4 . . ?
C30 C29 C28 101.1(4) . . ?
C30 C29 H29A 111.6 . . ?
C30 C29 H29B 111.6 . . ?
C40 C41 H41A 110.6 . . ?
C40 C41 H41B 110.6 . . ?
C42 C41 C40 105.9(3) . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
H30A C30 H30B 109.1 . . ?
C31 C30 C29 103.3(4) . . ?
C31 C30 H30A 111.1 . . ?
C31 C30 H30B 111.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C31 C30 107.3(4) . . ?
O1 C31 H31A 110.3 . . ?
O1 C31 H31B 110.3 . . ?
C30 C31 H31A 110.3 . . ?
C30 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?

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 C1 C2 C4 179.7(3) . . . . ?
Fe1 C1 C2 C3 -1.0(4) . . . . ?
Fe1 C1 C8 C7 176.9(3) . . . . ?
Fe1 C1 C8 C9 -6.4(4) . . . . ?
Fe1 C10 C11 C13 173.6(3) . . . . ?
Fe1 C10 C11 C12 -6.3(5) . . . . ?
Fe1 C10 C17 C16 -172.9(3) . . . . ?
Fe1 C10 C17 C18 7.1(4) . . . . ?
Fe1 C19 C26 C25 -178.1(3) . . . . ?
Fe1 C19 C26 C27 3.4(5) . . . . ?
Mg1 O2 C35 C34 -178.2(2) . . . . ?
Mg1 O2 C32 C33 154.4(3) . . . . ?
Mg1 O4 C40 C41 -126.1(3) . . . . ?
Mg1 O4 C43 C42 119.5(3) . . . . ?
Mg1 O5 C44 C45 -136.4(3) . . . . ?
Mg1 O5 C47 C46 152.8(3) . . . . ?
Mg1 O3 C39 C38 129.1(3) . . . . ?
Mg1 O3 C36 C37 -139.1(3) . . . . ?
Mg1 O1 C28 C29 169.7(3) . . . . ?
Mg1 O1 C31 C30 166.4(4) . . . . ?
O2 C35 C34 C33 28.6(4) . . . . ?
O2 C32 C33 C34 34.6(4) . . . . ?
O4 C40 C41 C42 -9.8(5) . . . . ?
O4 C43 C42 C41 33.3(5) . . . . ?
O5 C44 C45 C46 -36.9(4) . . . . ?
O1 C28 C29 C30 40.9(5) . . . . ?
C1 C2 C4 C5 3.7(6) . . . . ?
C1 C8 C7 C5 3.4(6) . . . . ?
C20 C19 C26 C25 3.1(5) . . . . ?
C20 C19 C26 C27 -175.4(3) . . . . ?
C20 C22 C23 C25 1.5(6) . . . . ?
C20 C22 C23 C24 -177.7(4) . . . . ?
C10 C11 C13 C14 -0.3(5) . . . . ?
C10 C17 C16 C14 -1.4(5) . . . . ?
C19 C20 C22 C23 -0.7(5) . . . . ?
C19 C26 C25 C23 -2.5(6) . . . . ?
C11 C10 C17 C16 2.1(5) . . . . ?
C11 C10 C17 C18 -177.8(3) . . . . ?
C11 C13 C14 C16 1.1(5) . . . . ?
C11 C13 C14 C15 -178.7(3) . . . . ?
C2 C1 C8 C7 -2.3(5) . . . . ?
C2 C1 C8 C9 174.5(3) . . . . ?
C2 C4 C5 C7 -2.6(6) . . . . ?
C2 C4 C5 C6 178.8(4) . . . . ?
C17 C10 C11 C13 -1.3(5) . . . . ?
C17 C10 C11 C12 178.8(3) . . . . ?
C17 C16 C14 C13 -0.2(5) . . . . ?
C17 C16 C14 C15 179.5(3) . . . . ?
C8 C1 C2 C4 -1.1(5) . . . . ?
C8 C1 C2 C3 178.2(3) . . . . ?
C8 C7 C5 C4 -0.9(6) . . . . ?
C8 C7 C5 C6 177.7(4) . . . . ?
C22 C20 C19 Fe1 179.7(3) . . . . ?
C22 C20 C19 C26 -1.5(5) . . . . ?
C22 C23 C25 C26 0.1(6) . . . . ?
C40 O4 C43 C42 -40.3(4) . . . . ?
C18 C17 C16 C14 178.6(3) . . . . ?
C43 O4 C40 C41 31.3(4) . . . . ?
C43 C42 C41 C40 -14.2(6) . . . . ?
C12 C11 C13 C14 179.7(3) . . . . ?
C21 C20 C19 Fe1 -0.9(4) . . . . ?
C21 C20 C19 C26 177.9(3) . . . . ?
C21 C20 C22 C23 179.9(3) . . . . ?
C35 O2 C32 C33 -16.9(4) . . . . ?
C35 C34 C33 C32 -38.5(4) . . . . ?
C44 O5 C47 C46 -15.8(5) . . . . ?
C3 C2 C4 C5 -175.7(4) . . . . ?
C32 O2 C35 C34 -7.5(4) . . . . ?
C9 C8 C7 C5 -173.4(4) . . . . ?
C38 C37 C36 O3 -10.7(5) . . . . ?
C27 C26 C25 C23 176.1(4) . . . . ?
C45 C46 C47 O5 -7.5(5) . . . . ?
C37 C38 C39 O3 36.5(5) . . . . ?
C39 O3 C36 C37 34.0(5) . . . . ?
C39 C38 C37 C36 -15.6(5) . . . . ?
C36 O3 C39 C38 -44.4(4) . . . . ?
C47 O5 C44 C45 33.2(4) . . . . ?
C47 C46 C45 C44 26.7(5) . . . . ?
C28 O1 C31 C30 3.9(7) . . . . ?
C28 C29 C30 C31 -38.1(6) . . . . ?
C24 C23 C25 C26 179.2(4) . . . . ?
C29 C30 C31 O1 21.9(7) . . . . ?
C31 O1 C28 C29 -28.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.525
_oxdiff_exptl_absorpt_empirical_full_min 0.699
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_neiar25
_database_code_depnum_ccdc_archive 'CCDC 2393884'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_audit_creation_date             2023-06-26
_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_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H18 F6 Fe N3, C18 H36 K N2 O6'
_chemical_formula_sum            'C51 H54 F6 Fe K N5 O6'
_chemical_formula_weight         1041.94
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   14.66160(10)
_cell_length_b                   14.66160(10)
_cell_length_c                   75.2940(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14017.0(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    96666
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.4840
_cell_measurement_theta_min      3.6490
_shelx_estimated_absorpt_T_max   0.705
_shelx_estimated_absorpt_T_min   0.514
_exptl_absorpt_coefficient_mu    4.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6504
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       95
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_number            99250
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.403
_diffrn_reflns_theta_min         3.674
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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    -31.00  26.00   0.38    0.25    --  -47.28  38.00 -44.00  150
  2  ω   -118.00 -72.78   0.38    0.25    --  -47.28-128.00 106.00  119
  3  ω     35.00 119.36   0.38    0.25    --   47.28  38.00 -44.00  222
  4  ω   -162.00 -72.70   0.38    1.00    --  -91.75-128.00 106.00  235
  5  ω    -79.00 -19.72   0.38    1.00    --  -91.75  92.00  75.00  156
  6  ω   -160.00 -81.72   0.38    1.00    --  -91.75-111.00  78.00  206
  7  ω   -163.00 -79.78   0.38    1.00    --  -91.75 -87.00  26.00  219
  8  ω    101.00 177.00   0.38    1.00    --  113.25  38.00 -44.00  200
  9  ω    103.00 176.72   0.38    1.00    --  113.25 111.00 173.00  194
 10  ω     42.00 103.94   0.38    1.00    --  113.25 -92.00 -37.00  163
 11  ω    101.00 177.00   0.38    1.00    --  113.25  87.00 144.00  200
 12  ω     -9.00  26.72   0.38    0.25    --  -47.28  19.00-180.00   94
 13  ω     -9.00  26.72   0.38    0.25    --  -47.28  19.00  90.00   94
 14  ω     -9.00  26.72   0.38    0.25    --  -47.28  19.00 120.00   94
 15  ω     35.00 119.36   0.38    0.25    --   47.28  38.00  60.00  222
 16  ω     32.00 119.02   0.38    0.25    --   47.28  57.00  90.00  229
 17  ω   -163.00 -70.28   0.38    1.00    --  -91.75 -77.00  90.00  244
 18  ω   -163.00 -70.28   0.38    1.00    --  -91.75 -77.00  60.00  244
 19  ω   -163.00 -70.66   0.38    1.00    --  -91.75 -75.00  34.42  243
 20  ω   -163.00 -72.94   0.38    1.00    --  -91.75 -69.00  93.35  237
 21  ω   -163.00 -75.98   0.38    1.00    --  -91.75 -61.00  60.00  229
 22  ω   -163.00 -74.84   0.38    1.00    --  -91.75 -64.00  57.55  232
 23  ω     97.00 177.18   0.38    1.00    --  113.25  61.00  90.00  211
 24  ω     91.00 176.88   0.38    1.00    --  113.25  77.00  30.00  226
 25  ω     97.00 177.18   0.38    1.00    --  113.25  61.00  30.00  211
 26  ω     42.00 105.08   0.38    1.00    --  113.25 -94.00 -90.00  166
 27  ω     44.00 109.74   0.38    1.00    --  113.25-125.00-120.00  173
 28  ω     42.00 105.08   0.38    1.00    --  113.25 -94.00  30.00  166
 29  ω    101.00 177.00   0.38    1.00    --  113.25  30.00  30.00  200
 30  ω     95.00 176.70   0.38    1.00    --  113.25 125.00 -30.00  215
 31  ω     42.00  82.28   0.38    1.00    --  113.25 -61.00 -60.00  106
 32  ω     97.00 177.18   0.38    1.00    --  113.25  61.00  60.00  211
 33  ω     91.00 176.88   0.38    1.00    --  113.25  77.00  60.00  226
 34  ω     42.00  82.28   0.38    1.00    --  113.25 -61.00   0.00  106
 35  ω    101.00 177.00   0.38    1.00    --  113.25  30.00  60.00  200
 36  ω     84.00 170.64   0.38    1.00    --  113.25 142.00  -8.00  228
 37  ω    102.00 178.00   0.38    1.00    --  113.25  92.00  75.00  200
 38  ω     35.00 119.36   0.38    0.25    --   47.28  38.00-180.00  222
 39  ω     25.00 120.00   0.38    0.25    --   47.28  77.00 -60.00  250
 40  ω     25.00 120.00   0.38    0.25    --   47.28  77.00-120.00  250
 41  ω     25.00 120.00   0.38    0.25    --   47.28  77.00   0.00  250
 42  ω     25.00 120.00   0.38    0.25    --   47.28  77.00-180.00  250
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0087893000
_diffrn_orient_matrix_UB_12      -0.0969007000
_diffrn_orient_matrix_UB_13      0.0052605000
_diffrn_orient_matrix_UB_21      0.1083197000
_diffrn_orient_matrix_UB_22      0.0727961000
_diffrn_orient_matrix_UB_23      0.0084448000
_diffrn_orient_matrix_UB_31      -0.0537690000
_diffrn_orient_matrix_UB_32      -0.0058858000
_diffrn_orient_matrix_UB_33      0.0178851000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                6574
_reflns_number_total             6745
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 3107 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6745
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+17.4680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C15(H15),
 C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.000000 0.60717(2) 0.01513(16) Uani 1 3 d S T P . .
F1 F 0.18392(16) 0.28507(14) 0.55493(3) 0.0296(4) Uani 1 1 d . . . . .
F2 F 0.00557(15) 0.35692(14) 0.59933(3) 0.0266(4) Uani 1 1 d . . . . .
N1 N -0.07462(18) 0.05637(19) 0.62152(3) 0.0174(5) Uani 1 1 d . . . . .
C1 C 0.0414(2) 0.1264(2) 0.59353(4) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.1026(2) 0.1607(2) 0.57790(4) 0.0208(6) Uani 1 1 d . . . . .
H2 H 0.127616 0.118308 0.572691 0.025 Uiso 1 1 calc R U . . .
C3 C 0.1261(2) 0.2546(3) 0.57018(4) 0.0231(6) Uani 1 1 d . . . . .
C4 C 0.0948(2) 0.3227(2) 0.57707(4) 0.0231(6) Uani 1 1 d . . . . .
H4 H 0.112678 0.387788 0.571530 0.028 Uiso 1 1 calc R U . . .
C5 C 0.0364(2) 0.2898(2) 0.59242(4) 0.0211(6) Uani 1 1 d . . . . .
C6 C 0.0077(2) 0.1942(2) 0.60084(4) 0.0186(5) Uani 1 1 d . . . . .
C7 C -0.0587(2) 0.1532(2) 0.61665(4) 0.0188(5) Uani 1 1 d . . . . .
C8 C -0.1032(2) 0.2019(2) 0.62655(4) 0.0236(6) Uani 1 1 d . . . . .
H8 H -0.090043 0.270098 0.623304 0.028 Uiso 1 1 calc R U . . .
C9 C -0.1664(3) 0.1512(3) 0.64105(5) 0.0273(7) Uani 1 1 d . . . . .
H9 H -0.196819 0.184001 0.647797 0.033 Uiso 1 1 calc R U . . .
C10 C -0.1847(3) 0.0520(3) 0.64557(4) 0.0261(6) Uani 1 1 d . . . . .
H10 H -0.228852 0.014867 0.655331 0.031 Uiso 1 1 calc R U . . .
C11 C -0.1375(2) 0.0080(2) 0.63559(4) 0.0216(6) Uani 1 1 d . . . . .
H11 H -0.149898 -0.059945 0.638798 0.026 Uiso 1 1 calc R U . . .
Fe2 Fe 0.333333 0.666667 0.52328(2) 0.01659(17) Uani 1 3 d S T P . .
F3 F 0.60702(15) 0.83995(15) 0.46887(3) 0.0273(4) Uani 1 1 d . . . . .
F4 F 0.69924(14) 0.69023(16) 0.51528(3) 0.0276(4) Uani 1 1 d . . . . .
N2 N 0.39737(19) 0.59855(18) 0.53782(4) 0.0186(5) Uani 1 1 d . . . . .
C12 C 0.4600(2) 0.7108(2) 0.50937(4) 0.0183(5) Uani 1 1 d . . . . .
C13 C 0.4891(2) 0.7656(2) 0.49298(4) 0.0208(6) Uani 1 1 d . . . . .
H13 H 0.443282 0.785339 0.487442 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5830(2) 0.7903(2) 0.48503(4) 0.0217(6) Uani 1 1 d . . . . .
C15 C 0.6565(2) 0.7680(2) 0.49224(4) 0.0225(6) Uani 1 1 d . . . . .
H15 H 0.721843 0.787864 0.486615 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6278(2) 0.7148(2) 0.50816(4) 0.0201(6) Uani 1 1 d . . . . .
C17 C 0.5322(2) 0.6835(2) 0.51682(4) 0.0194(5) Uani 1 1 d . . . . .
C18 C 0.4960(2) 0.6192(2) 0.53279(4) 0.0197(6) Uani 1 1 d . . . . .
C19 C 0.5487(2) 0.5774(2) 0.54234(4) 0.0226(6) Uani 1 1 d . . . . .
H19 H 0.617258 0.593055 0.538786 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5015(3) 0.5134(2) 0.55691(4) 0.0247(6) Uani 1 1 d . . . . .
H20 H 0.536916 0.484828 0.563421 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4016(3) 0.4918(2) 0.56184(4) 0.0253(6) Uani 1 1 d . . . . .
H21 H 0.367265 0.448163 0.571800 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3527(2) 0.5350(2) 0.55197(4) 0.0225(6) Uani 1 1 d . . . . .
H22 H 0.283840 0.518954 0.555362 0.027 Uiso 1 1 calc R U . . .
K2 K 0.333333 0.666667 0.39938(2) 0.0185(2) Uani 1 3 d S T P . .
O3 O 0.50134(17) 0.65963(17) 0.41596(3) 0.0213(4) Uani 1 1 d . . . . .
O4 O 0.42274(17) 0.56494(17) 0.38281(3) 0.0236(5) Uani 1 1 d . . . . .
N5 N 0.333333 0.666667 0.43795(6) 0.0193(9) Uani 1 3 d S T P . .
N6 N 0.333333 0.666667 0.36095(7) 0.0234(10) Uani 1 3 d S T P . .
C29 C 0.4079(2) 0.6342(3) 0.44442(4) 0.0226(6) Uani 1 1 d . . . . .
H29A H 0.374267 0.556666 0.443420 0.027 Uiso 1 1 calc R U . . .
H29B H 0.422202 0.652638 0.457155 0.027 Uiso 1 1 calc R U . . .
C30 C 0.5118(2) 0.6843(2) 0.43447(4) 0.0224(6) Uani 1 1 d . . . . .
H30A H 0.546783 0.761699 0.435868 0.027 Uiso 1 1 calc R U . . .
H30B H 0.557931 0.660699 0.439930 0.027 Uiso 1 1 calc R U . . .
C31 C 0.4805(3) 0.5560(3) 0.41205(4) 0.0258(6) Uani 1 1 d . . . . .
H31A H 0.406860 0.503932 0.415173 0.031 Uiso 1 1 calc R U . . .
H31B H 0.527997 0.539944 0.419026 0.031 Uiso 1 1 calc R U . . .
C32 C 0.4985(3) 0.5504(3) 0.39243(4) 0.0254(6) Uani 1 1 d . . . . .
H32A H 0.570626 0.605979 0.389168 0.030 Uiso 1 1 calc R U . . .
H32B H 0.490887 0.481142 0.389482 0.030 Uiso 1 1 calc R U . . .
C33 C 0.4520(3) 0.5903(3) 0.36464(4) 0.0262(6) Uani 1 1 d . . . . .
H33A H 0.468141 0.538073 0.359371 0.031 Uiso 1 1 calc R U . . .
H33B H 0.515742 0.660747 0.363758 0.031 Uiso 1 1 calc R U . . .
C34 C 0.3615(3) 0.5894(3) 0.35465(4) 0.0267(6) Uani 1 1 d . . . . .
H34A H 0.380481 0.602814 0.341925 0.032 Uiso 1 1 calc R U . . .
H34B H 0.298749 0.518196 0.355623 0.032 Uiso 1 1 calc R U . . .
K1 K 0.000000 0.000000 0.48110(2) 0.0185(2) Uani 1 3 d S T P . .
O1 O 0.17056(16) 0.15119(17) 0.49722(3) 0.0235(4) Uani 1 1 d . . . . .
O2 O 0.19313(17) 0.06331(17) 0.46587(3) 0.0230(4) Uani 1 1 d . . . . .
N3 N 0.000000 0.000000 0.51798(6) 0.0204(9) Uani 1 3 d S T P . .
N4 N 0.000000 0.000000 0.44306(6) 0.0207(9) Uani 1 3 d S T P . .
C23 C 0.0678(3) 0.1090(3) 0.52391(5) 0.0268(7) Uani 1 1 d . . . . .
H23A H 0.073316 0.109748 0.537021 0.032 Uiso 1 1 calc R U . . .
H23B H 0.034208 0.150774 0.520647 0.032 Uiso 1 1 calc R U . . .
C24 C 0.1781(3) 0.1615(3) 0.51604(4) 0.0257(6) Uani 1 1 d . . . . .
H24A H 0.217021 0.236945 0.519351 0.031 Uiso 1 1 calc R U . . .
H24B H 0.217087 0.127773 0.520783 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2698(2) 0.1927(2) 0.48868(4) 0.0254(6) Uani 1 1 d . . . . .
H25A H 0.307841 0.157739 0.493261 0.030 Uiso 1 1 calc R U . . .
H25B H 0.313038 0.269181 0.491083 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2516(3) 0.1740(2) 0.46907(4) 0.0259(6) Uani 1 1 d . . . . .
H26A H 0.212106 0.207623 0.464565 0.031 Uiso 1 1 calc R U . . .
H26B H 0.319993 0.205283 0.462777 0.031 Uiso 1 1 calc R U . . .
C27 C 0.1849(2) 0.0356(3) 0.44749(4) 0.0253(6) Uani 1 1 d . . . . .
H27A H 0.160825 -0.040506 0.446559 0.030 Uiso 1 1 calc R U . . .
H27B H 0.255785 0.074659 0.442054 0.030 Uiso 1 1 calc R U . . .
C28 C 0.1101(3) 0.0584(3) 0.43695(4) 0.0242(6) Uani 1 1 d . . . . .
H28A H 0.135201 0.134771 0.437641 0.029 Uiso 1 1 calc R U . . .
H28B H 0.112545 0.040870 0.424326 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.988(3) 3 ?
Fe1 N1 1.988(3) 2 ?
Fe1 N1 1.988(3) . ?
Fe1 C1 1.932(3) 3 ?
Fe1 C1 1.932(3) 2 ?
Fe1 C1 1.932(3) . ?
F1 C3 1.363(4) . ?
F2 C5 1.374(3) . ?
N1 C7 1.368(4) . ?
N1 C11 1.350(4) . ?
C1 C2 1.411(4) . ?
C1 C6 1.424(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(4) . ?
C3 C4 1.392(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(4) . ?
C5 C6 1.398(4) . ?
C6 C7 1.464(4) . ?
C7 C8 1.400(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9500 . ?
Fe2 N2 2.004(3) 2_665 ?
Fe2 N2 2.004(3) 3_565 ?
Fe2 N2 2.004(3) . ?
Fe2 C12 1.940(3) . ?
Fe2 C12 1.940(3) 3_565 ?
Fe2 C12 1.939(3) 2_665 ?
F3 C14 1.371(3) . ?
F4 C16 1.376(3) . ?
N2 C18 1.375(4) . ?
N2 C22 1.350(4) . ?
C12 C13 1.417(4) . ?
C12 C17 1.421(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(4) . ?
C14 C15 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(4) . ?
C16 C17 1.398(4) . ?
C17 C18 1.455(4) . ?
C18 C19 1.401(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(4) . ?
C22 H22 0.9500 . ?
K2 O3 2.809(2) 2_665 ?
K2 O3 2.809(2) . ?
K2 O3 2.809(2) 3_565 ?
K2 O4 2.730(2) 3_565 ?
K2 O4 2.731(2) . ?
K2 O4 2.730(2) 2_665 ?
K2 N5 2.904(5) . ?
K2 N6 2.894(5) . ?
O3 C30 1.429(4) . ?
O3 C31 1.423(4) . ?
O4 C32 1.429(4) . ?
O4 C33 1.426(4) . ?
N5 C29 1.476(3) 2_665 ?
N5 C29 1.476(3) 3_565 ?
N5 C29 1.476(3) . ?
N6 C34 1.465(4) 2_665 ?
N6 C34 1.465(3) . ?
N6 C34 1.465(3) 3_565 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.517(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.510(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.520(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
K1 O1 2.664(2) 3 ?
K1 O1 2.664(2) . ?
K1 O1 2.664(2) 2 ?
K1 O2 2.751(2) . ?
K1 O2 2.751(2) 3 ?
K1 O2 2.751(2) 2 ?
K1 N3 2.777(5) . ?
K1 N4 2.864(5) . ?
O1 C24 1.424(4) . ?
O1 C25 1.419(4) . ?
O2 C26 1.426(4) . ?
O2 C27 1.430(4) . ?
N3 C23 1.467(4) 2 ?
N3 C23 1.467(4) 3 ?
N3 C23 1.467(4) . ?
N4 C28 1.473(4) 3 ?
N4 C28 1.473(3) 2 ?
N4 C28 1.473(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.522(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.501(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.520(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 93.27(11) 3 2 ?
N1 Fe1 N1 93.27(11) . 3 ?
N1 Fe1 N1 93.27(11) . 2 ?
C1 Fe1 N1 90.40(11) . 3 ?
C1 Fe1 N1 174.35(11) . 2 ?
C1 Fe1 N1 90.40(10) 2 . ?
C1 Fe1 N1 82.22(11) 2 2 ?
C1 Fe1 N1 174.35(12) 3 . ?
C1 Fe1 N1 82.22(11) . . ?
C1 Fe1 N1 174.35(11) 2 3 ?
C1 Fe1 N1 82.22(11) 3 3 ?
C1 Fe1 N1 90.40(10) 3 2 ?
C1 Fe1 C1 94.36(12) . 2 ?
C1 Fe1 C1 94.36(12) 2 3 ?
C1 Fe1 C1 94.36(12) . 3 ?
C7 N1 Fe1 116.2(2) . . ?
C11 N1 Fe1 125.5(2) . . ?
C11 N1 C7 118.2(3) . . ?
C2 C1 Fe1 128.6(2) . . ?
C2 C1 C6 117.0(3) . . ?
C6 C1 Fe1 114.3(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
F1 C3 C2 119.4(3) . . ?
F1 C3 C4 116.9(3) . . ?
C2 C3 C4 123.7(3) . . ?
C3 C4 H4 122.2 . . ?
C5 C4 C3 115.7(3) . . ?
C5 C4 H4 122.2 . . ?
F2 C5 C4 115.9(3) . . ?
F2 C5 C6 120.3(3) . . ?
C4 C5 C6 123.8(3) . . ?
C1 C6 C7 114.8(3) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 125.9(3) . . ?
N1 C7 C6 112.2(3) . . ?
N1 C7 C8 120.4(3) . . ?
C8 C7 C6 127.4(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 H10 120.7 . . ?
N1 C11 C10 123.5(3) . . ?
N1 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N2 Fe2 N2 93.00(11) 2_665 3_565 ?
N2 Fe2 N2 93.00(11) 3_565 . ?
N2 Fe2 N2 93.00(11) 2_665 . ?
C12 Fe2 N2 81.51(11) 2_665 2_665 ?
C12 Fe2 N2 172.51(11) . 3_565 ?
C12 Fe2 N2 172.51(11) 2_665 . ?
C12 Fe2 N2 92.37(11) . 2_665 ?
C12 Fe2 N2 81.51(11) 3_565 3_565 ?
C12 Fe2 N2 172.51(11) 3_565 2_665 ?
C12 Fe2 N2 81.51(11) . . ?
C12 Fe2 N2 92.37(11) 2_665 3_565 ?
C12 Fe2 N2 92.37(11) 3_565 . ?
C12 Fe2 C12 93.58(13) . 3_565 ?
C12 Fe2 C12 93.58(13) 2_665 . ?
C12 Fe2 C12 93.58(13) 2_665 3_565 ?
C18 N2 Fe2 116.3(2) . . ?
C22 N2 Fe2 126.1(2) . . ?
C22 N2 C18 117.6(3) . . ?
C13 C12 Fe2 128.8(2) . . ?
C13 C12 C17 116.6(3) . . ?
C17 C12 Fe2 114.6(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
F3 C14 C13 119.0(3) . . ?
F3 C14 C15 116.7(3) . . ?
C13 C14 C15 124.3(3) . . ?
C14 C15 H15 122.5 . . ?
C16 C15 C14 114.9(3) . . ?
C16 C15 H15 122.5 . . ?
F4 C16 C15 115.5(3) . . ?
F4 C16 C17 120.1(3) . . ?
C15 C16 C17 124.4(3) . . ?
C12 C17 C18 115.3(3) . . ?
C16 C17 C12 119.3(3) . . ?
C16 C17 C18 125.4(3) . . ?
N2 C18 C17 111.9(3) . . ?
N2 C18 C19 120.8(3) . . ?
C19 C18 C17 127.3(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(3) . . ?
C22 C21 H21 120.6 . . ?
N2 C22 C21 123.7(3) . . ?
N2 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
O3 K2 O3 101.76(7) 2_665 3_565 ?
O3 K2 O3 101.76(7) . 3_565 ?
O3 K2 O3 101.76(7) 2_665 . ?
O3 K2 N5 63.62(5) . . ?
O3 K2 N5 63.62(5) 3_565 . ?
O3 K2 N5 63.62(5) 2_665 . ?
O3 K2 N6 116.38(5) 2_665 . ?
O3 K2 N6 116.38(5) . . ?
O3 K2 N6 116.38(5) 3_565 . ?
O4 K2 O3 153.36(6) 3_565 . ?
O4 K2 O3 60.90(6) . . ?
O4 K2 O3 60.90(6) 2_665 2_665 ?
O4 K2 O3 101.64(6) 2_665 . ?
O4 K2 O3 101.64(6) 3_565 2_665 ?
O4 K2 O3 153.36(7) . 2_665 ?
O4 K2 O3 153.35(6) 2_665 3_565 ?
O4 K2 O3 60.90(7) 3_565 3_565 ?
O4 K2 O3 101.64(6) . 3_565 ?
O4 K2 O4 100.76(7) 3_565 2_665 ?
O4 K2 O4 100.76(7) 3_565 . ?
O4 K2 O4 100.76(7) 2_665 . ?
O4 K2 N5 117.20(6) 2_665 . ?
O4 K2 N5 117.20(6) 3_565 . ?
O4 K2 N5 117.20(6) . . ?
O4 K2 N6 62.80(6) 2_665 . ?
O4 K2 N6 62.80(6) . . ?
O4 K2 N6 62.80(6) 3_565 . ?
N6 K2 N5 180.0 . . ?
C30 O3 K2 114.15(17) . . ?
C31 O3 K2 102.91(18) . . ?
C31 O3 C30 114.2(2) . . ?
C32 O4 K2 118.10(18) . . ?
C33 O4 K2 117.41(18) . . ?
C33 O4 C32 111.7(2) . . ?
C29 N5 K2 109.3(2) 3_565 . ?
C29 N5 K2 109.3(2) . . ?
C29 N5 K2 109.3(2) 2_665 . ?
C29 N5 C29 109.7(2) 2_665 . ?
C29 N5 C29 109.7(2) 3_565 . ?
C29 N5 C29 109.7(2) 2_665 3_565 ?
C34 N6 K2 108.9(2) 2_665 . ?
C34 N6 K2 108.9(2) . . ?
C34 N6 K2 108.9(2) 3_565 . ?
C34 N6 C34 110.1(2) 3_565 . ?
C34 N6 C34 110.1(2) 2_665 . ?
C34 N6 C34 110.1(2) 3_565 2_665 ?
N5 C29 H29A 108.7 . . ?
N5 C29 H29B 108.7 . . ?
N5 C29 C30 114.0(3) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
O3 C30 C29 113.8(3) . . ?
O3 C30 H30A 108.8 . . ?
O3 C30 H30B 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
O3 C31 H31A 110.1 . . ?
O3 C31 H31B 110.1 . . ?
O3 C31 C32 108.1(3) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
O4 C32 C31 108.5(3) . . ?
O4 C32 H32A 110.0 . . ?
O4 C32 H32B 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O4 C33 H33A 109.9 . . ?
O4 C33 H33B 109.9 . . ?
O4 C33 C34 108.9(3) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
N6 C34 C33 114.6(3) . . ?
N6 C34 H34A 108.6 . . ?
N6 C34 H34B 108.6 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
O1 K1 O1 100.88(7) . 3 ?
O1 K1 O1 100.88(7) 2 3 ?
O1 K1 O1 100.88(7) . 2 ?
O1 K1 O2 96.62(7) 2 3 ?
O1 K1 O2 96.62(7) . 2 ?
O1 K1 O2 157.67(7) 3 2 ?
O1 K1 O2 61.94(7) 3 3 ?
O1 K1 O2 157.67(7) 2 . ?
O1 K1 O2 61.94(6) 2 2 ?
O1 K1 O2 96.62(7) 3 . ?
O1 K1 O2 157.67(7) . 3 ?
O1 K1 O2 61.93(7) . . ?
O1 K1 N3 62.90(6) . . ?
O1 K1 N3 62.90(6) 3 . ?
O1 K1 N3 62.90(6) 2 . ?
O1 K1 N4 117.10(6) 3 . ?
O1 K1 N4 117.10(6) 2 . ?
O1 K1 N4 117.10(6) . . ?
O2 K1 O2 103.84(7) . 3 ?
O2 K1 O2 103.84(7) . 2 ?
O2 K1 O2 103.84(7) 3 2 ?
O2 K1 N3 114.64(6) . . ?
O2 K1 N3 114.65(6) 2 . ?
O2 K1 N3 114.65(6) 3 . ?
O2 K1 N4 65.35(6) 2 . ?
O2 K1 N4 65.36(6) . . ?
O2 K1 N4 65.35(6) 3 . ?
N3 K1 N4 180.0 . . ?
C24 O1 K1 122.19(18) . . ?
C25 O1 K1 119.02(18) . . ?
C25 O1 C24 113.4(2) . . ?
C26 O2 K1 104.21(17) . . ?
C26 O2 C27 113.8(2) . . ?
C27 O2 K1 112.42(17) . . ?
C23 N3 K1 107.7(2) 2 . ?
C23 N3 K1 107.7(2) 3 . ?
C23 N3 K1 107.7(2) . . ?
C23 N3 C23 111.2(2) 2 3 ?
C23 N3 C23 111.2(2) . 2 ?
C23 N3 C23 111.2(2) . 3 ?
C28 N4 K1 108.2(2) 3 . ?
C28 N4 K1 108.2(2) 2 . ?
C28 N4 K1 108.2(2) . . ?
C28 N4 C28 110.7(2) 2 . ?
C28 N4 C28 110.7(2) 3 2 ?
C28 N4 C28 110.7(2) 3 . ?
N3 C23 H23A 108.8 . . ?
N3 C23 H23B 108.8 . . ?
N3 C23 C24 113.7(3) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
O1 C24 C23 109.1(3) . . ?
O1 C24 H24A 109.9 . . ?
O1 C24 H24B 109.9 . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O1 C25 H25A 110.0 . . ?
O1 C25 H25B 110.0 . . ?
O1 C25 C26 108.5(3) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
O2 C26 C25 109.0(2) . . ?
O2 C26 H26A 109.9 . . ?
O2 C26 H26B 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O2 C27 H27A 108.7 . . ?
O2 C27 H27B 108.7 . . ?
O2 C27 C28 114.2(2) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
N4 C28 C27 114.2(3) . . ?
N4 C28 H28A 108.7 . . ?
N4 C28 H28B 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C7 C6 3.1(3) . . . . ?
Fe1 N1 C7 C8 -176.5(2) . . . . ?
Fe1 N1 C11 C10 177.6(2) . . . . ?
Fe1 C1 C2 C3 -178.6(2) . . . . ?
Fe1 C1 C6 C5 177.7(2) . . . . ?
Fe1 C1 C6 C7 -4.2(3) . . . . ?
F1 C3 C4 C5 179.8(3) . . . . ?
F2 C5 C6 C1 -179.4(3) . . . . ?
F2 C5 C6 C7 2.7(4) . . . . ?
N1 C7 C8 C9 -1.9(5) . . . . ?
C1 C2 C3 F1 -179.0(3) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C1 C6 C7 N1 0.7(4) . . . . ?
C1 C6 C7 C8 -179.8(3) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
C2 C1 C6 C7 177.8(2) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 F2 179.8(3) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C4 C5 C6 C7 -176.7(3) . . . . ?
C5 C6 C7 N1 178.6(3) . . . . ?
C5 C6 C7 C8 -1.9(5) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
C6 C7 C8 C9 178.6(3) . . . . ?
C7 N1 C11 C10 -1.4(4) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C8 C9 C10 C11 1.1(5) . . . . ?
C9 C10 C11 N1 -0.4(5) . . . . ?
C11 N1 C7 C6 -177.9(2) . . . . ?
C11 N1 C7 C8 2.6(4) . . . . ?
Fe2 N2 C18 C17 -3.4(3) . . . . ?
Fe2 N2 C18 C19 178.5(2) . . . . ?
Fe2 N2 C22 C21 -178.4(2) . . . . ?
Fe2 C12 C13 C14 180.0(2) . . . . ?
Fe2 C12 C17 C16 -177.8(2) . . . . ?
Fe2 C12 C17 C18 5.2(3) . . . . ?
F3 C14 C15 C16 -177.8(3) . . . . ?
F4 C16 C17 C12 179.2(3) . . . . ?
F4 C16 C17 C18 -4.1(4) . . . . ?
N2 C18 C19 C20 0.8(4) . . . . ?
C12 C13 C14 F3 177.6(3) . . . . ?
C12 C13 C14 C15 -2.0(5) . . . . ?
C12 C17 C18 N2 -1.1(4) . . . . ?
C12 C17 C18 C19 176.9(3) . . . . ?
C13 C12 C17 C16 2.3(4) . . . . ?
C13 C12 C17 C18 -174.7(3) . . . . ?
C13 C14 C15 C16 1.9(5) . . . . ?
C14 C15 C16 F4 178.7(2) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C16 C17 C12 -2.5(4) . . . . ?
C15 C16 C17 C18 174.2(3) . . . . ?
C16 C17 C18 N2 -177.9(3) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C17 C12 C13 C14 -0.2(4) . . . . ?
C17 C18 C19 C20 -177.1(3) . . . . ?
C18 N2 C22 C21 1.5(4) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C20 C21 C22 N2 -0.8(5) . . . . ?
C22 N2 C18 C17 176.7(3) . . . . ?
C22 N2 C18 C19 -1.4(4) . . . . ?
K2 O3 C30 C29 42.5(3) . . . . ?
K2 O3 C31 C32 69.7(2) . . . . ?
K2 O4 C32 C31 22.8(3) . . . . ?
K2 O4 C33 C34 -46.8(3) . . . . ?
K2 N5 C29 C30 43.3(3) . . . . ?
K2 N6 C34 C33 -43.0(3) . . . . ?
O3 C31 C32 O4 -64.7(3) . . . . ?
O4 C33 C34 N6 61.7(4) . . . . ?
N5 C29 C30 O3 -60.8(4) . . . . ?
C29 N5 C29 C30 -76.5(4) 2_665 . . . ?
C29 N5 C29 C30 163.0(3) 3_565 . . . ?
C30 O3 C31 C32 -166.0(2) . . . . ?
C31 O3 C30 C29 -75.5(3) . . . . ?
C32 O4 C33 C34 172.1(3) . . . . ?
C33 O4 C32 C31 163.5(3) . . . . ?
C34 N6 C34 C33 76.2(5) 2_665 . . . ?
C34 N6 C34 C33 -162.3(3) 3_565 . . . ?
K1 O1 C24 C23 -23.0(3) . . . . ?
K1 O1 C25 C26 23.4(3) . . . . ?
K1 O2 C26 C25 66.2(3) . . . . ?
K1 O2 C27 C28 44.8(3) . . . . ?
K1 N3 C23 C24 -54.1(3) . . . . ?
K1 N4 C28 C27 41.3(3) . . . . ?
O1 C25 C26 O2 -62.1(3) . . . . ?
O2 C27 C28 N4 -61.8(4) . . . . ?
N3 C23 C24 O1 52.7(4) . . . . ?
C23 N3 C23 C24 -171.8(3) 2 . . . ?
C23 N3 C23 C24 63.7(5) 3 . . . ?
C24 O1 C25 C26 178.0(2) . . . . ?
C25 O1 C24 C23 -176.7(3) . . . . ?
C26 O2 C27 C28 -73.4(3) . . . . ?
C27 O2 C26 C25 -171.0(2) . . . . ?
C28 N4 C28 C27 -77.1(5) 3 . . . ?
C28 N4 C28 C27 159.8(3) 2 . . . ?

_olex2_submission_original_sample_id neiar25
_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 1.173
_oxdiff_exptl_absorpt_empirical_full_min 0.839
####################################################################### 
# 
# 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_neiar15
_database_code_depnum_ccdc_archive 'CCDC 2374623'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;

_vrf_PLAT606_neiar15             
;
PROBLEM: _G Solvent Accessible VOID(S) in Structure! 
RESPONSE: Reflection contributions from highly disordered
solvent in channels were fixed and added to the calculated
structure factors using the SQUEEZE routine of program
Platon (Spek, 2015), which determined there to be 559
electrons in 2054 \%A^3^ treated this way per unit cell.
Because the exact identity and amount of solvent were
unknown, no solvent was included in the atom list of
molecular formula. Thus all calculated quantities that
derive from the molecular formula (e.g., F(000), density,
molecular weight, etc.) are known to be inaccurate.
;

_vrf_PLAT869_neiar15             
;
PROBLEM: _G ALERTS Related to the Use of SQUEEZE  Suppressed! 
RESPONSE: Reflection contributions from highly disordered
solvent in channels were fixed and added to the calculated
structure factors using the SQUEEZE routine of program
Platon (Spek, 2015), which determined there to be 559
electrons in 2054 \%A^3^ treated this way per unit cell.
Because the exact identity and amount of solvent were
unknown, no solvent was included in the atom list of
molecular formula. Thus all calculated quantities that
derive from the molecular formula (e.g., F(000), density,
molecular weight, etc.) are known to be inaccurate.
;

_audit_creation_date             2022-10-24
_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_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Fe1 N3'
_chemical_formula_sum            'C36 H30 Fe N3'
_chemical_formula_weight         560.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   15.0750(4)
_cell_length_b                   15.0750(4)
_cell_length_c                   28.6238(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5633.4(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    8655
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      77.7080
_cell_measurement_theta_min      3.7090
_shelx_estimated_absorpt_T_max   0.614
_shelx_estimated_absorpt_T_min   0.405
_exptl_absorpt_coefficient_mu    3.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            16014
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         81.301
_diffrn_reflns_theta_min         3.721
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -55.00   0.50    1.37    --  -47.15-151.00 -27.00  128
  2  ω    -82.00 -22.00   0.50    5.46    --  -91.75 110.00  34.00  120
  3  ω     44.00 108.00   0.50    5.46    --  113.25-110.00 -60.00  128
  4  ω    101.00 178.00   0.50    5.46    --  113.25  36.00  19.00  154
  5  ω     44.00 110.00   0.50    5.46    --  113.25-122.00 133.00  132
  6  ω    -14.00  28.00   0.50    1.37    --  -47.15  19.00 150.00   84
  7  ω    -14.00  28.00   0.50    1.37    --  -47.15  19.00 120.00   84
  8  ω    -14.00  28.00   0.50    1.37    --  -47.15  19.00   0.00   84
  9  ω     42.00  76.00   0.50    5.46    --  113.25 -61.00  30.00   68
 10  ω     42.00  76.00   0.50    5.46    --  113.25 -61.00  90.00   68
 11  ω     42.00 106.00   0.50    5.46    --  113.25 -94.00-150.00  128
 12  ω    101.00 178.00   0.50    5.46    --  113.25  30.00  60.00  154
 13  ω     44.00 111.00   0.50    5.46    --  113.25-125.00-180.00  134
 14  ω     42.00  76.00   0.50    5.46    --  113.25 -61.00-150.00   68
 15  ω     44.00 111.00   0.50    5.46    --  113.25-125.00 150.00  134
 16  ω     42.00  76.00   0.50    5.46    --  113.25 -61.00   0.00   68
 17  ω   -118.00 -32.00   0.50    1.37    --  -47.15 -57.00   0.00  172
 18  ω   -118.00 -32.00   0.50    1.37    --  -47.15 -57.00  90.00  172
 19  ω     25.00 120.00   0.50    1.37    --   47.15  77.00-180.00  190
 20  ω    100.00 163.00   0.50    5.46    --  113.25  15.00 -60.00  126
 21  ω     97.00 178.00   0.50    5.46    --  113.25  61.00 120.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1126238000
_diffrn_orient_matrix_UB_12      -0.0841406000
_diffrn_orient_matrix_UB_13      -0.0068235000
_diffrn_orient_matrix_UB_21      0.0251505000
_diffrn_orient_matrix_UB_22      -0.0192061000
_diffrn_orient_matrix_UB_23      -0.0498392000
_diffrn_orient_matrix_UB_31      0.0252512000
_diffrn_orient_matrix_UB_32      -0.0803621000
_diffrn_orient_matrix_UB_33      0.0190665000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2384
_reflns_number_total             2720
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (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, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.108
_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)+(0.0651P)²+1.5663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1164
_refine_special_details          
;
Reflection contributions from highly disordered solvent
in channels were fixed and added to the calculated
structure factors using the SQUEEZE routine of program
Platon (Spek, 2015), which determined there to be 559
electrons in 2054 Å³ treated this way per unit cell.
Because the exact identity and amount of solvent were
unknown, no solvent was included in the atom list of
molecular formula. Thus all calculated quantities that
derive from the molecular formula (e.g., F(000), density,
molecular weight, etc.) are known to be inaccurate.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.333333 0.666667 0.53253(2) 0.05219(16) Uani 1 3 d S T P . .
N1 N 0.41425(11) 0.79732(11) 0.49458(5) 0.0598(3) Uani 1 1 d . . . . .
C1 C 0.45991(12) 0.72971(12) 0.56828(6) 0.0539(3) Uani 1 1 d . . . . .
C2 C 0.47964(13) 0.69412(13) 0.61009(6) 0.0574(4) Uani 1 1 d . . . . .
H2 H 0.428264 0.630453 0.622429 0.069 Uiso 1 1 calc R U . . .
C3 C 0.57104(14) 0.74832(15) 0.63395(7) 0.0647(4) Uani 1 1 d . . . . .
H3 H 0.582034 0.721600 0.662035 0.078 Uiso 1 1 calc R U . . .
C4 C 0.64669(15) 0.84181(16) 0.61680(7) 0.0724(5) Uani 1 1 d . . . . .
H4 H 0.709448 0.879771 0.633232 0.087 Uiso 1 1 calc R U . . .
C5 C 0.63042(14) 0.87951(15) 0.57573(7) 0.0703(5) Uani 1 1 d . . . . .
H5 H 0.682053 0.944047 0.564274 0.084 Uiso 1 1 calc R U . . .
C6 C 0.53929(13) 0.82430(13) 0.55076(6) 0.0586(4) Uani 1 1 d . . . . .
C7 C 0.51458(14) 0.85853(13) 0.50693(6) 0.0609(4) Uani 1 1 d . . . . .
C8 C 0.58029(16) 0.94170(14) 0.47827(7) 0.0718(5) Uani 1 1 d . . . . .
C9 C 0.5386(2) 0.96338(17) 0.43995(8) 0.0822(6) Uani 1 1 d . . . . .
H9 H 0.581497 1.020134 0.420635 0.099 Uiso 1 1 calc R U . . .
C10 C 0.43674(19) 0.90469(17) 0.42926(8) 0.0805(6) Uani 1 1 d . . . . .
H10 H 0.408040 0.921063 0.403409 0.097 Uiso 1 1 calc R U . . .
C11 C 0.37731(17) 0.82137(16) 0.45710(7) 0.0707(5) Uani 1 1 d . . . . .
H11 H 0.307009 0.779024 0.449421 0.085 Uiso 1 1 calc R U . . .
C12 C 0.69443(17) 1.00672(18) 0.48549(9) 0.0925(7) Uani 1 1 d . . . . .
H12A H 0.708042 1.052843 0.512037 0.139 Uiso 1 1 calc R U . . .
H12B H 0.726055 1.047174 0.457278 0.139 Uiso 1 1 calc R U . . .
H12C H 0.723298 0.962373 0.491831 0.139 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.0360(14) . ?
Fe1 N1 2.0359(14) 2_665 ?
Fe1 N1 2.0360(14) 3_565 ?
Fe1 C1 1.9436(17) . ?
Fe1 C1 1.9437(17) 2_665 ?
Fe1 C1 1.9436(17) 3_565 ?
N1 C7 1.367(2) . ?
N1 C11 1.340(2) . ?
C1 C2 1.403(2) . ?
C1 C6 1.418(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C7 1.473(3) . ?
C7 C8 1.409(2) . ?
C8 C9 1.382(3) . ?
C8 C12 1.509(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N1 Fe1 N1 94.18(6) 2_665 . ?
N1 Fe1 N1 94.18(6) 2_665 3_565 ?
N1 Fe1 N1 94.18(6) . 3_565 ?
C1 Fe1 N1 80.85(7) 2_665 2_665 ?
C1 Fe1 N1 80.85(7) . . ?
C1 Fe1 N1 90.47(6) . 3_565 ?
C1 Fe1 N1 173.44(6) . 2_665 ?
C1 Fe1 N1 173.44(6) 2_665 3_565 ?
C1 Fe1 N1 90.47(6) 3_565 2_665 ?
C1 Fe1 N1 80.85(7) 3_565 3_565 ?
C1 Fe1 N1 90.48(6) 2_665 . ?
C1 Fe1 N1 173.44(6) 3_565 . ?
C1 Fe1 C1 94.83(7) 2_665 3_565 ?
C1 Fe1 C1 94.84(7) . 3_565 ?
C1 Fe1 C1 94.84(7) 2_665 . ?
C7 N1 Fe1 116.13(11) . . ?
C11 N1 Fe1 124.07(13) . . ?
C11 N1 C7 119.60(16) . . ?
C2 C1 Fe1 127.31(13) . . ?
C2 C1 C6 116.90(15) . . ?
C6 C1 Fe1 115.74(13) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.37(17) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.77(18) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.69(18) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.01(18) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 114.78(15) . . ?
C5 C6 C1 120.20(17) . . ?
C5 C6 C7 124.96(16) . . ?
N1 C7 C6 111.84(14) . . ?
N1 C7 C8 119.89(17) . . ?
C8 C7 C6 128.26(18) . . ?
C7 C8 C12 124.3(2) . . ?
C9 C8 C7 118.2(2) . . ?
C9 C8 C12 117.4(2) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.33(19) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 117.9(2) . . ?
C11 C10 H10 121.0 . . ?
N1 C11 C10 122.8(2) . . ?
N1 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 N1 C7 C6 -9.07(18) . . . . ?
Fe1 N1 C7 C8 170.16(13) . . . . ?
Fe1 N1 C11 C10 -173.09(15) . . . . ?
Fe1 C1 C2 C3 -176.35(13) . . . . ?
Fe1 C1 C6 C5 175.22(13) . . . . ?
Fe1 C1 C6 C7 -2.10(19) . . . . ?
N1 C7 C8 C9 4.8(3) . . . . ?
N1 C7 C8 C12 -172.75(18) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C6 C7 N1 7.3(2) . . . . ?
C1 C6 C7 C8 -171.89(16) . . . . ?
C2 C1 C6 C5 -2.4(2) . . . . ?
C2 C1 C6 C7 -179.71(14) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C1 2.4(3) . . . . ?
C4 C5 C6 C7 179.43(17) . . . . ?
C5 C6 C7 N1 -169.93(16) . . . . ?
C5 C6 C7 C8 10.9(3) . . . . ?
C6 C1 C2 C3 0.9(2) . . . . ?
C6 C7 C8 C9 -176.11(17) . . . . ?
C6 C7 C8 C12 6.3(3) . . . . ?
C7 N1 C11 C10 1.6(3) . . . . ?
C7 C8 C9 C10 -1.4(3) . . . . ?
C8 C9 C10 C11 -1.8(3) . . . . ?
C9 C10 C11 N1 1.8(3) . . . . ?
C11 N1 C7 C6 175.88(15) . . . . ?
C11 N1 C7 C8 -4.9(2) . . . . ?
C12 C8 C9 C10 176.3(2) . . . . ?

_olex2_submission_original_sample_id neiar15
_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 1.580
_oxdiff_exptl_absorpt_empirical_full_min 0.665
####################################################################### 
# 
# 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_neiar22
_database_code_depnum_ccdc_archive 'CCDC 2374630'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_audit_creation_date             2023-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H18 F6 Fe N3'
_chemical_formula_sum            'C33 H18 F6 Fe N3'
_chemical_formula_weight         626.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   9.10500(10)
_cell_length_b                   23.3523(2)
_cell_length_c                   12.21890(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.9310(10)
_cell_angle_gamma                90
_cell_volume                     2573.17(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18880
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      78.9570
_cell_measurement_theta_min      3.7860
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.536
_exptl_absorpt_coefficient_mu    5.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41066
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.348
_diffrn_reflns_theta_min         3.786
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -35.00   0.50    4.28    --  -47.28 -37.00 134.00  170
  2  ω    -37.00  26.00   0.50    4.28    --  -47.28  37.00 -69.00  126
  3  ω     35.00 121.00   0.50    4.28    --   47.28  37.00 -69.00  172
  4  ω    -26.00  41.00   0.50    4.28    --   47.28 -37.00 134.00  134
  5  ω   -165.00 -79.00   0.50   17.13    --  -91.75 -37.00 134.00  172
  6  ω    101.00 178.00   0.50   17.13    --  113.25  37.00 -69.00  154
  7  ω    -86.00 -13.00   0.50    4.28    --  -47.28 125.00  30.00  146
  8  ω    -14.00  28.00   0.50    4.28    --  -47.28  19.00  60.00   84
  9  ω    -14.00  28.00   0.50    4.28    --  -47.28  19.00  90.00   84
 10  ω    -47.00 -20.00   0.50   17.13    --  -91.75  45.00 150.00   54
 11  ω    -47.00 -20.00   0.50   17.13    --  -91.75  45.00  90.00   54
 12  ω     42.00  76.00   0.50   17.13    --  113.25 -61.00  30.00   68
 13  ω     44.00 111.00   0.50   17.13    --  113.25-125.00  90.00  134
 14  ω    101.00 178.00   0.50   17.13    --  113.25  30.00-150.00  154
 15  ω    101.00 178.00   0.50   17.13    --  113.25  30.00-120.00  154
 16  ω     42.00 136.00   0.50   17.13    --  113.25 -77.00 -90.00  188
 17  ω     42.00  76.00   0.50   17.13    --  113.25 -61.00  90.00   68
 18  ω     42.00  76.00   0.50   17.13    --  113.25 -61.00 -90.00   68
 19  ω    101.00 178.00   0.50   17.13    --  113.25  30.00 120.00  154
 20  ω     42.00  76.00   0.50   17.13    --  113.25 -61.00 120.00   68
 21  ω     44.00 111.00   0.50   17.13    --  113.25-125.00 -60.00  134
 22  ω     42.00 136.00   0.50   17.13    --  113.25 -77.00  90.00  188
 23  ω     42.00  76.00   0.50   17.13    --  113.25 -61.00 -30.00   68
 24  ω     42.00  76.00   0.50   17.13    --  113.25 -61.00-180.00   68
 25  ω     44.00 111.00   0.50   17.13    --  113.25-125.00-150.00  134
 26  ω     42.00 106.00   0.50   17.13    --  113.25 -94.00-180.00  128
 27  ω     42.00  76.00   0.50   17.13    --  113.25 -61.00   0.00   68
 28  ω     42.00 106.00   0.50   17.13    --  113.25 -94.00 150.00  128
 29  ω     42.00 106.00   0.50   17.13    --  113.25 -94.00  90.00  128
 30  ω     32.00 120.00   0.50    4.28    --   47.28  57.00 -30.00  176
 31  ω     25.00 120.00   0.50    4.28    --   47.28  77.00  90.00  190
 32  ω     35.00 120.00   0.50    4.28    --   47.28  38.00  60.00  170
 33  ω     34.00  93.00   0.50    4.28    --   47.28-125.00 -30.00  118
 34  ω     25.00 120.00   0.50    4.28    --   47.28  77.00   0.00  190
 35  ω     25.00 120.00   0.50    4.28    --   47.28  77.00-120.00  190
 36  ω     25.00 120.00   0.50    4.28    --   47.28  77.00-180.00  190
 37  ω    101.00 150.00   0.50   17.13    --  113.25  45.00 -30.00   98
 38  ω    101.00 178.00   0.50   17.13    --  113.25  30.00  30.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0256698000
_diffrn_orient_matrix_UB_12      0.0261931000
_diffrn_orient_matrix_UB_13      0.1114860000
_diffrn_orient_matrix_UB_21      0.1649285000
_diffrn_orient_matrix_UB_22      0.0169745000
_diffrn_orient_matrix_UB_23      0.0229376000
_diffrn_orient_matrix_UB_31      -0.0364799000
_diffrn_orient_matrix_UB_32      0.0581232000
_diffrn_orient_matrix_UB_33      -0.0569517000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4954
_reflns_number_total             5567
_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 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_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, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+1.6186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1128
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C15(H15),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C26(H26), C30(H30), C31(H31),
  C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.62735(4) 0.36789(2) 0.75426(2) 0.02253(10) Uani 1 1 d . . . . .
F1 F 0.98459(17) 0.34227(7) 0.44364(12) 0.0458(4) Uani 1 1 d . . . . .
F2 F 0.54422(17) 0.44566(6) 0.35195(11) 0.0387(3) Uani 1 1 d . . . . .
F3 F 1.16936(18) 0.31017(8) 0.94749(16) 0.0572(5) Uani 1 1 d . . . . .
F4 F 0.8392(2) 0.16245(6) 0.83170(14) 0.0483(4) Uani 1 1 d . . . . .
F5 F 0.96652(16) 0.55467(6) 0.73527(12) 0.0370(3) Uani 1 1 d . . . . .
F6 F 0.76267(19) 0.52300(7) 1.05995(12) 0.0478(4) Uani 1 1 d . . . . .
N1 N 0.4533(2) 0.41236(8) 0.67789(14) 0.0264(4) Uani 1 1 d . . . . .
N2 N 0.5265(2) 0.29186(8) 0.71173(15) 0.0282(4) Uani 1 1 d . . . . .
N3 N 0.5682(2) 0.37121(8) 0.90827(15) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.6915(3) 0.37228(8) 0.60846(17) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.8232(3) 0.35142(9) 0.57684(18) 0.0284(4) Uani 1 1 d . . . . .
H2 H 0.889917 0.329653 0.627184 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8556(3) 0.36268(10) 0.4719(2) 0.0333(5) Uani 1 1 d . . . . .
C4 C 0.7642(3) 0.39409(10) 0.39519(18) 0.0349(5) Uani 1 1 d . . . . .
H4 H 0.789892 0.401928 0.323930 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6337(3) 0.41361(9) 0.42684(18) 0.0312(5) Uani 1 1 d . . . . .
C6 C 0.5924(3) 0.40302(9) 0.53028(17) 0.0267(4) Uani 1 1 d . . . . .
C7 C 0.4538(3) 0.42144(9) 0.56789(17) 0.0274(4) Uani 1 1 d . . . . .
C8 C 0.3272(3) 0.44290(10) 0.50253(19) 0.0339(5) Uani 1 1 d . . . . .
H8 H 0.327732 0.449206 0.425784 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2018(3) 0.45483(11) 0.5500(2) 0.0390(6) Uani 1 1 d . . . . .
H9 H 0.114402 0.468121 0.505800 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2042(3) 0.44729(11) 0.6627(2) 0.0386(5) Uani 1 1 d . . . . .
H10 H 0.119997 0.456342 0.697437 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3319(3) 0.42632(10) 0.72335(19) 0.0327(5) Uani 1 1 d . . . . .
H11 H 0.334131 0.421533 0.800767 0.039 Uiso 1 1 calc R U . . .
C12 C 0.7902(2) 0.31809(9) 0.81297(17) 0.0266(4) Uani 1 1 d . . . . .
C13 C 0.9303(3) 0.33449(10) 0.86357(19) 0.0322(5) Uani 1 1 d . . . . .
H13 H 0.954302 0.373902 0.873610 0.039 Uiso 1 1 calc R U . . .
C14 C 1.0335(3) 0.29321(12) 0.8989(2) 0.0397(6) Uani 1 1 d . . . . .
C15 C 1.0060(3) 0.23537(12) 0.8893(2) 0.0417(6) Uani 1 1 d . . . . .
H15 H 1.079199 0.207745 0.915269 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8673(3) 0.21978(10) 0.8402(2) 0.0364(5) Uani 1 1 d . . . . .
C17 C 0.7579(3) 0.25885(9) 0.79933(17) 0.0290(4) Uani 1 1 d . . . . .
C18 C 0.6106(3) 0.24470(9) 0.74062(17) 0.0297(5) Uani 1 1 d . . . . .
C19 C 0.5560(3) 0.18997(10) 0.7124(2) 0.0385(6) Uani 1 1 d . . . . .
H19 H 0.615633 0.157213 0.732296 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4162(4) 0.18379(12) 0.6558(2) 0.0450(6) Uani 1 1 d . . . . .
H20 H 0.378353 0.146715 0.636215 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3307(3) 0.23155(12) 0.6275(2) 0.0430(6) Uani 1 1 d . . . . .
H21 H 0.233111 0.227921 0.589019 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3894(3) 0.28482(11) 0.65624(19) 0.0346(5) Uani 1 1 d . . . . .
H22 H 0.330851 0.317798 0.636022 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7283(2) 0.43903(9) 0.80404(17) 0.0244(4) Uani 1 1 d . . . . .
C24 C 0.8155(2) 0.47367(9) 0.74548(18) 0.0261(4) Uani 1 1 d . . . . .
H24 H 0.829961 0.463591 0.672399 0.031 Uiso 1 1 calc R U . . .
C25 C 0.8802(3) 0.52227(9) 0.79358(19) 0.0296(4) Uani 1 1 d . . . . .
C26 C 0.8638(3) 0.54008(10) 0.8989(2) 0.0342(5) Uani 1 1 d . . . . .
H26 H 0.909493 0.573964 0.930324 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7775(3) 0.50592(10) 0.95541(18) 0.0333(5) Uani 1 1 d . . . . .
C28 C 0.7085(2) 0.45597(9) 0.91252(17) 0.0275(4) Uani 1 1 d . . . . .
C29 C 0.6184(2) 0.41737(10) 0.97037(17) 0.0293(5) Uani 1 1 d . . . . .
C30 C 0.5841(3) 0.42341(12) 1.07755(19) 0.0364(5) Uani 1 1 d . . . . .
H30 H 0.617043 0.456127 1.120224 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5022(3) 0.38168(13) 1.1213(2) 0.0414(6) Uani 1 1 d . . . . .
H31 H 0.477845 0.385715 1.194082 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4557(3) 0.33411(13) 1.05928(19) 0.0394(6) Uani 1 1 d . . . . .
H32 H 0.401440 0.304495 1.088883 0.047 Uiso 1 1 calc R U . . .
C33 C 0.4902(3) 0.33067(11) 0.95270(18) 0.0323(5) Uani 1 1 d . . . . .
H33 H 0.457263 0.298247 0.909127 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.0132(18) . ?
Fe1 N2 2.0334(18) . ?
Fe1 N3 2.0290(18) . ?
Fe1 C1 1.952(2) . ?
Fe1 C12 1.943(2) . ?
Fe1 C23 1.955(2) . ?
F1 C3 1.355(3) . ?
F2 C5 1.362(3) . ?
F3 C14 1.356(3) . ?
F4 C16 1.364(3) . ?
F5 C25 1.361(3) . ?
F6 C27 1.363(2) . ?
N1 C7 1.361(3) . ?
N1 C11 1.344(3) . ?
N2 C18 1.360(3) . ?
N2 C22 1.345(3) . ?
N3 C29 1.361(3) . ?
N3 C33 1.342(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.416(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(3) . ?
C3 C4 1.376(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(4) . ?
C5 C6 1.390(3) . ?
C6 C7 1.466(3) . ?
C7 C8 1.401(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(3) . ?
C12 C17 1.420(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(3) . ?
C14 C15 1.376(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(4) . ?
C16 C17 1.392(3) . ?
C17 C18 1.469(3) . ?
C18 C19 1.397(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(3) . ?
C23 C28 1.418(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(3) . ?
C25 C26 1.380(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(4) . ?
C27 C28 1.392(3) . ?
C28 C29 1.465(3) . ?
C29 C30 1.395(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(3) . ?
C33 H33 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 91.89(8) . . ?
N1 Fe1 N3 96.75(7) . . ?
N3 Fe1 N2 95.85(7) . . ?
C1 Fe1 N1 82.27(8) . . ?
C1 Fe1 N2 89.66(8) . . ?
C1 Fe1 N3 174.44(8) . . ?
C1 Fe1 C23 93.00(9) . . ?
C12 Fe1 N1 172.82(8) . . ?
C12 Fe1 N2 82.34(9) . . ?
C12 Fe1 N3 88.12(8) . . ?
C12 Fe1 C1 93.39(9) . . ?
C12 Fe1 C23 95.25(9) . . ?
C23 Fe1 N1 90.70(8) . . ?
C23 Fe1 N2 176.52(8) . . ?
C23 Fe1 N3 81.52(8) . . ?
C7 N1 Fe1 115.36(15) . . ?
C11 N1 Fe1 124.98(15) . . ?
C11 N1 C7 119.04(19) . . ?
C18 N2 Fe1 114.99(15) . . ?
C22 N2 Fe1 126.19(17) . . ?
C22 N2 C18 118.8(2) . . ?
C29 N3 Fe1 115.82(15) . . ?
C33 N3 Fe1 124.84(15) . . ?
C33 N3 C29 119.28(19) . . ?
C2 C1 Fe1 127.60(16) . . ?
C2 C1 C6 118.8(2) . . ?
C6 C1 Fe1 113.53(16) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.3 . . ?
F1 C3 C2 118.2(2) . . ?
F1 C3 C4 118.5(2) . . ?
C4 C3 C2 123.2(2) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.7(2) . . ?
C5 C4 H4 121.6 . . ?
F2 C5 C4 116.9(2) . . ?
F2 C5 C6 119.8(2) . . ?
C4 C5 C6 123.3(2) . . ?
C1 C6 C7 115.68(19) . . ?
C5 C6 C1 118.4(2) . . ?
C5 C6 C7 125.9(2) . . ?
N1 C7 C6 112.60(19) . . ?
N1 C7 C8 120.2(2) . . ?
C8 C7 C6 127.0(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.4(2) . . ?
C11 C10 H10 120.8 . . ?
N1 C11 C10 123.0(2) . . ?
N1 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C13 C12 Fe1 127.26(17) . . ?
C13 C12 C17 118.9(2) . . ?
C17 C12 Fe1 113.85(17) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
F3 C14 C13 118.4(2) . . ?
F3 C14 C15 117.9(2) . . ?
C13 C14 C15 123.6(2) . . ?
C14 C15 H15 121.8 . . ?
C16 C15 C14 116.3(2) . . ?
C16 C15 H15 121.8 . . ?
F4 C16 C15 116.5(2) . . ?
F4 C16 C17 119.9(2) . . ?
C15 C16 C17 123.6(2) . . ?
C12 C17 C18 115.9(2) . . ?
C16 C17 C12 118.0(2) . . ?
C16 C17 C18 126.0(2) . . ?
N2 C18 C17 112.84(19) . . ?
N2 C18 C19 120.6(2) . . ?
C19 C18 C17 126.6(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.7(2) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.7(2) . . ?
C22 C21 H21 120.6 . . ?
N2 C22 C21 122.6(2) . . ?
N2 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C24 C23 Fe1 127.48(15) . . ?
C24 C23 C28 118.13(19) . . ?
C28 C23 Fe1 114.39(16) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
F5 C25 C24 118.70(19) . . ?
F5 C25 C26 117.7(2) . . ?
C24 C25 C26 123.6(2) . . ?
C25 C26 H26 122.0 . . ?
C27 C26 C25 116.0(2) . . ?
C27 C26 H26 122.0 . . ?
F6 C27 C26 116.1(2) . . ?
F6 C27 C28 120.0(2) . . ?
C26 C27 C28 123.9(2) . . ?
C23 C28 C29 115.54(19) . . ?
C27 C28 C23 118.5(2) . . ?
C27 C28 C29 126.0(2) . . ?
N3 C29 C28 112.71(18) . . ?
N3 C29 C30 120.1(2) . . ?
C30 C29 C28 127.1(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(2) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.2(2) . . ?
C33 C32 H32 120.9 . . ?
N3 C33 C32 122.8(2) . . ?
N3 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C7 C6 -7.4(2) . . . . ?
Fe1 N1 C7 C8 168.89(16) . . . . ?
Fe1 N1 C11 C10 -167.61(19) . . . . ?
Fe1 N2 C18 C17 1.2(2) . . . . ?
Fe1 N2 C18 C19 -177.58(17) . . . . ?
Fe1 N2 C22 C21 177.93(18) . . . . ?
Fe1 N3 C29 C28 -0.6(2) . . . . ?
Fe1 N3 C29 C30 -179.76(17) . . . . ?
Fe1 N3 C33 C32 178.28(18) . . . . ?
Fe1 C1 C2 C3 -174.57(17) . . . . ?
Fe1 C1 C6 C5 173.88(16) . . . . ?
Fe1 C1 C6 C7 -5.5(2) . . . . ?
Fe1 C12 C13 C14 -178.96(18) . . . . ?
Fe1 C12 C17 C16 -179.16(16) . . . . ?
Fe1 C12 C17 C18 2.0(2) . . . . ?
Fe1 C23 C24 C25 -179.25(16) . . . . ?
Fe1 C23 C28 C27 179.45(17) . . . . ?
Fe1 C23 C28 C29 1.0(2) . . . . ?
F1 C3 C4 C5 179.5(2) . . . . ?
F2 C5 C6 C1 -176.55(18) . . . . ?
F2 C5 C6 C7 2.8(3) . . . . ?
F3 C14 C15 C16 179.7(2) . . . . ?
F4 C16 C17 C12 178.1(2) . . . . ?
F4 C16 C17 C18 -3.2(3) . . . . ?
F5 C25 C26 C27 -179.2(2) . . . . ?
F6 C27 C28 C23 -179.0(2) . . . . ?
F6 C27 C28 C29 -0.7(4) . . . . ?
N1 C7 C8 C9 0.0(3) . . . . ?
N2 C18 C19 C20 -0.5(3) . . . . ?
N3 C29 C30 C31 1.6(4) . . . . ?
C1 C2 C3 F1 179.6(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C6 C7 N1 8.5(3) . . . . ?
C1 C6 C7 C8 -167.5(2) . . . . ?
C2 C1 C6 C5 -3.1(3) . . . . ?
C2 C1 C6 C7 177.50(19) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C3 C4 C5 F2 178.8(2) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 2.2(3) . . . . ?
C4 C5 C6 C7 -178.5(2) . . . . ?
C5 C6 C7 N1 -170.9(2) . . . . ?
C5 C6 C7 C8 13.1(4) . . . . ?
C6 C1 C2 C3 2.0(3) . . . . ?
C6 C7 C8 C9 175.7(2) . . . . ?
C7 N1 C11 C10 2.9(4) . . . . ?
C7 C8 C9 C10 2.2(4) . . . . ?
C8 C9 C10 C11 -1.9(4) . . . . ?
C9 C10 C11 N1 -0.7(4) . . . . ?
C11 N1 C7 C6 -178.83(19) . . . . ?
C11 N1 C7 C8 -2.5(3) . . . . ?
C12 C13 C14 F3 179.7(2) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C12 C17 C18 N2 -2.0(3) . . . . ?
C12 C17 C18 C19 176.6(2) . . . . ?
C13 C12 C17 C16 1.7(3) . . . . ?
C13 C12 C17 C18 -177.19(19) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 F4 -179.3(2) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C15 C16 C17 C12 -2.4(4) . . . . ?
C15 C16 C17 C18 176.4(2) . . . . ?
C16 C17 C18 N2 179.2(2) . . . . ?
C16 C17 C18 C19 -2.2(4) . . . . ?
C17 C12 C13 C14 0.1(3) . . . . ?
C17 C18 C19 C20 -179.0(2) . . . . ?
C18 N2 C22 C21 0.1(3) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C21 C22 N2 -0.7(4) . . . . ?
C22 N2 C18 C17 179.24(19) . . . . ?
C22 N2 C18 C19 0.5(3) . . . . ?
C23 C24 C25 F5 178.93(19) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C23 C28 C29 N3 -0.2(3) . . . . ?
C23 C28 C29 C30 178.9(2) . . . . ?
C24 C23 C28 C27 -0.4(3) . . . . ?
C24 C23 C28 C29 -178.89(19) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C25 C26 C27 F6 179.2(2) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C27 C28 C23 0.1(4) . . . . ?
C26 C27 C28 C29 178.4(2) . . . . ?
C27 C28 C29 N3 -178.6(2) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C28 C23 C24 C25 0.6(3) . . . . ?
C28 C29 C30 C31 -177.4(2) . . . . ?
C29 N3 C33 C32 1.2(3) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C30 C31 C32 C33 -1.7(4) . . . . ?
C31 C32 C33 N3 0.9(4) . . . . ?
C33 N3 C29 C28 176.7(2) . . . . ?
C33 N3 C29 C30 -2.4(3) . . . . ?

_olex2_submission_original_sample_id neiar22
_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 1.324
_oxdiff_exptl_absorpt_empirical_full_min 0.783
####################################################################### 
# 
# 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_neiar18
_database_code_depnum_ccdc_archive 'CCDC 2374639'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_audit_creation_date             2023-01-04
_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_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Fe N3, C4 H8 O'
_chemical_formula_sum            'C40 H38 Fe N3 O'
_chemical_formula_weight         632.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   15.08620(10)
_cell_length_b                   9.95440(10)
_cell_length_c                   20.74630(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.4460(10)
_cell_angle_gamma                90
_cell_volume                     3114.56(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29382
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.8210
_cell_measurement_theta_min      3.6620
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.505
_exptl_absorpt_coefficient_mu    4.167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54363
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.207
_diffrn_reflns_theta_min         3.580
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -11.00   0.50    0.34    --  -47.28 123.00  51.00  148
  2  ω   -103.00 -25.00   0.50    0.34    --  -47.28 149.00-145.00  156
  3  ω   -119.00 -57.00   0.50    0.34    --  -47.28-149.00 167.00  124
  4  ω     33.00  92.00   0.50    0.34    --   47.28-123.00 -29.00  118
  5  ω     47.00 110.00   0.50    0.34    --   47.28-149.00 167.00  126
  6  ω   -103.00 -25.00   0.50    1.35    --  -91.75 149.00-145.00  156
  7  ω   -161.00 -75.00   0.50    1.35    --  -91.75-123.00 -29.00  172
  8  ω     44.00 110.00   0.50    1.35    --  113.25-123.00 -29.00  132
  9  ω     96.00 178.00   0.50    1.35    --  113.25 123.00  51.00  164
 10  ω     79.00 167.00   0.50    1.35    --  113.25 149.00-145.00  176
 11  ω     47.00 129.00   0.50    1.35    --  113.25-149.00 167.00  164
 12  ω    -38.00  26.00   0.50    0.34    --  -47.28  38.00-150.00  128
 13  ω    -14.00  28.00   0.50    0.34    --  -47.28  19.00 150.00   84
 14  ω    -14.00  28.00   0.50    0.34    --  -47.28  19.00-180.00   84
 15  ω    -14.00  28.00   0.50    0.34    --  -47.28  19.00-120.00   84
 16  ω    -27.00  18.00   0.50    0.34    --   47.28 -19.00-150.00   90
 17  ω    -47.00 -20.00   0.50    1.35    --  -91.75  45.00-150.00   54
 18  ω    -47.00 -20.00   0.50    1.35    --  -91.75  45.00-120.00   54
 19  ω     42.00  76.00   0.50    1.35    --  113.25 -61.00  30.00   68
 20  ω    101.00 178.00   0.50    1.35    --  113.25  30.00-150.00  154
 21  ω     42.00  76.00   0.50    1.35    --  113.25 -61.00   0.00   68
 22  ω     91.00 178.00   0.50    1.35    --  113.25  77.00  30.00  174
 23  ω     42.00 106.00   0.50    1.35    --  113.25 -94.00   0.00  128
 24  ω     42.00  76.00   0.50    1.35    --  113.25 -61.00 -60.00   68
 25  ω     44.00 111.00   0.50    1.35    --  113.25-125.00-180.00  134
 26  ω     42.00 106.00   0.50    1.35    --  113.25 -94.00 -30.00  128
 27  ω     42.00 106.00   0.50    1.35    --  113.25 -94.00  30.00  128
 28  ω     44.00 108.00   0.50    1.35    --  113.25-108.00  11.89  128
 29  ω     42.00  76.00   0.50    1.35    --  113.25 -61.00-150.00   68
 30  ω     42.00  76.00   0.50    1.35    --  113.25 -61.00 150.00   68
 31  ω    101.00 178.00   0.50    1.35    --  113.25  45.00 -90.00  154
 32  ω     42.00 106.00   0.50    1.35    --  113.25 -94.00-150.00  128
 33  ω     42.00 106.00   0.50    1.35    --  113.25 -94.00  60.00  128
 34  ω    101.00 178.00   0.50    1.35    --  113.25  30.00-120.00  154
 35  ω   -119.00 -25.00   0.50    0.34    --  -47.28 -77.00 -60.00  188
 36  ω   -120.00 -34.00   0.50    0.34    --  -47.28 -38.00-180.00  172
 37  ω     25.00 120.00   0.50    0.34    --   47.28  77.00 120.00  190
 38  ω     32.00 120.00   0.50    0.34    --   47.28  57.00   0.00  176
 39  ω     25.00 120.00   0.50    0.34    --   47.28  77.00  60.00  190
 40  ω     25.00  89.00   0.50    0.34    --   47.28  77.00-120.00  128
 41  ω     25.00 120.00   0.50    0.34    --   47.28  77.00 150.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102616000
_diffrn_orient_matrix_UB_12      -0.1512938000
_diffrn_orient_matrix_UB_13      -0.0139669000
_diffrn_orient_matrix_UB_21      0.0035036000
_diffrn_orient_matrix_UB_22      -0.0293190000
_diffrn_orient_matrix_UB_23      0.0729348000
_diffrn_orient_matrix_UB_31      -0.1015442000
_diffrn_orient_matrix_UB_32      0.0143305000
_diffrn_orient_matrix_UB_33      0.0021970000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6236
_reflns_number_total             6710
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (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, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.075
_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)+(0.0370P)²+2.6568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C28(H28),
  C29(H29), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.71189(2) 0.27423(3) 0.45732(2) 0.01304(8) Uani 1 1 d . . . . .
N1 N 0.71567(9) 0.44159(14) 0.51354(6) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.63565(9) 0.36608(14) 0.38769(7) 0.0162(3) Uani 1 1 d . . . . .
N3 N 0.60946(9) 0.19414(14) 0.50626(7) 0.0150(3) Uani 1 1 d . . . . .
C1 C 0.81789(10) 0.35540(17) 0.42205(8) 0.0154(3) Uani 1 1 d . . . . .
C2 C 0.87227(11) 0.30737(18) 0.37311(8) 0.0172(3) Uani 1 1 d . . . . .
H2 H 0.855025 0.228515 0.350248 0.021 Uiso 1 1 calc R U . . .
C3 C 0.95093(11) 0.37198(18) 0.35701(8) 0.0197(3) Uani 1 1 d . . . . .
C4 C 0.97679(11) 0.48748(19) 0.39088(9) 0.0214(4) Uani 1 1 d . . . . .
H4 H 1.030919 0.530753 0.381046 0.026 Uiso 1 1 calc R U . . .
C5 C 0.92431(12) 0.53932(18) 0.43856(9) 0.0209(3) Uani 1 1 d . . . . .
H5 H 0.941943 0.618421 0.461067 0.025 Uiso 1 1 calc R U . . .
C6 C 0.84495(11) 0.47455(17) 0.45352(8) 0.0176(3) Uani 1 1 d . . . . .
C7 C 0.78477(11) 0.52537(17) 0.50215(8) 0.0172(3) Uani 1 1 d . . . . .
C8 C 0.79142(13) 0.64986(19) 0.53296(9) 0.0232(4) Uani 1 1 d . . . . .
H8 H 0.839942 0.707620 0.524670 0.028 Uiso 1 1 calc R U . . .
C9 C 0.72733(13) 0.68884(19) 0.57551(9) 0.0247(4) Uani 1 1 d . . . . .
H9 H 0.730445 0.774470 0.595659 0.030 Uiso 1 1 calc R U . . .
C10 C 0.65818(12) 0.60134(19) 0.58853(8) 0.0219(4) Uani 1 1 d . . . . .
H10 H 0.614242 0.624718 0.618563 0.026 Uiso 1 1 calc R U . . .
C11 C 0.65506(11) 0.47944(18) 0.55663(8) 0.0190(3) Uani 1 1 d . . . . .
H11 H 0.607944 0.419432 0.565495 0.023 Uiso 1 1 calc R U . . .
C12 C 1.00712(12) 0.3164(2) 0.30413(10) 0.0269(4) Uani 1 1 d . . . . .
H12A H 1.003238 0.218168 0.303996 0.040 Uiso 1 1 calc R U . . .
H12B H 1.068947 0.343692 0.311624 0.040 Uiso 1 1 calc R U . . .
H12C H 0.985688 0.351376 0.262414 0.040 Uiso 1 1 calc R U . . .
C13 C 0.70811(10) 0.12713(17) 0.39506(8) 0.0150(3) Uani 1 1 d . . . . .
C14 C 0.74295(10) -0.00297(17) 0.40065(8) 0.0157(3) Uani 1 1 d . . . . .
H14 H 0.772989 -0.027730 0.439654 0.019 Uiso 1 1 calc R U . . .
C15 C 0.73525(11) -0.09783(18) 0.35109(8) 0.0180(3) Uani 1 1 d . . . . .
C16 C 0.69271(11) -0.06112(18) 0.29299(8) 0.0201(3) Uani 1 1 d . . . . .
H16 H 0.688854 -0.123574 0.258410 0.024 Uiso 1 1 calc R U . . .
C17 C 0.65626(11) 0.06567(18) 0.28568(8) 0.0194(3) Uani 1 1 d . . . . .
H17 H 0.626612 0.089655 0.246411 0.023 Uiso 1 1 calc R U . . .
C18 C 0.66313(11) 0.15874(17) 0.33629(8) 0.0167(3) Uani 1 1 d . . . . .
C19 C 0.62381(11) 0.29291(18) 0.33293(8) 0.0172(3) Uani 1 1 d . . . . .
C20 C 0.57705(13) 0.3460(2) 0.27973(9) 0.0247(4) Uani 1 1 d . . . . .
H20 H 0.569492 0.294152 0.241542 0.030 Uiso 1 1 calc R U . . .
C21 C 0.54194(13) 0.4736(2) 0.28278(10) 0.0294(4) Uani 1 1 d . . . . .
H21 H 0.509916 0.510138 0.246869 0.035 Uiso 1 1 calc R U . . .
C22 C 0.55387(12) 0.54821(19) 0.33891(9) 0.0248(4) Uani 1 1 d . . . . .
H22 H 0.530221 0.636323 0.342195 0.030 Uiso 1 1 calc R U . . .
C23 C 0.60100(11) 0.49100(18) 0.38983(9) 0.0200(3) Uani 1 1 d . . . . .
H23 H 0.609441 0.542008 0.428194 0.024 Uiso 1 1 calc R U . . .
C24 C 0.76949(13) -0.23853(18) 0.36029(9) 0.0229(4) Uani 1 1 d . . . . .
H24A H 0.834297 -0.236661 0.364842 0.034 Uiso 1 1 calc R U . . .
H24B H 0.752119 -0.293299 0.322800 0.034 Uiso 1 1 calc R U . . .
H24C H 0.744390 -0.277363 0.399210 0.034 Uiso 1 1 calc R U . . .
C25 C 0.78208(11) 0.17499(16) 0.52197(8) 0.0153(3) Uani 1 1 d . . . . .
C26 C 0.87420(11) 0.16166(17) 0.52919(8) 0.0161(3) Uani 1 1 d . . . . .
H26 H 0.910830 0.206430 0.499426 0.019 Uiso 1 1 calc R U . . .
C27 C 0.91460(11) 0.08550(17) 0.57821(8) 0.0182(3) Uani 1 1 d . . . . .
C28 C 0.86064(11) 0.02180(18) 0.62301(8) 0.0190(3) Uani 1 1 d . . . . .
H28 H 0.887005 -0.030050 0.656813 0.023 Uiso 1 1 calc R U . . .
C29 C 0.76949(11) 0.03381(17) 0.61840(8) 0.0178(3) Uani 1 1 d . . . . .
H29 H 0.733431 -0.008335 0.649373 0.021 Uiso 1 1 calc R U . . .
C30 C 0.73031(11) 0.10826(16) 0.56794(8) 0.0152(3) Uani 1 1 d . . . . .
C31 C 0.63429(11) 0.12195(16) 0.55921(8) 0.0157(3) Uani 1 1 d . . . . .
C32 C 0.57091(11) 0.06834(18) 0.60000(8) 0.0191(3) Uani 1 1 d . . . . .
H32 H 0.589107 0.018160 0.636967 0.023 Uiso 1 1 calc R U . . .
C33 C 0.48198(12) 0.08848(19) 0.58645(9) 0.0212(4) Uani 1 1 d . . . . .
H33 H 0.438462 0.052995 0.614044 0.025 Uiso 1 1 calc R U . . .
C34 C 0.45685(11) 0.16140(18) 0.53185(9) 0.0208(4) Uani 1 1 d . . . . .
H34 H 0.395991 0.176612 0.521433 0.025 Uiso 1 1 calc R U . . .
C35 C 0.52235(11) 0.21133(18) 0.49302(8) 0.0180(3) Uani 1 1 d . . . . .
H35 H 0.505126 0.259920 0.455333 0.022 Uiso 1 1 calc R U . . .
C36 C 1.01390(12) 0.0724(2) 0.58405(9) 0.0252(4) Uani 1 1 d . . . . .
H36A H 1.040461 0.101444 0.543730 0.038 Uiso 1 1 calc R U . . .
H36B H 1.029663 -0.021498 0.592613 0.038 Uiso 1 1 calc R U . . .
H36C H 1.036224 0.128876 0.619597 0.038 Uiso 1 1 calc R U . . .
O1 O 0.66821(9) 0.80478(15) 0.71598(6) 0.0276(3) Uani 1 1 d . . . . .
C37 C 0.75305(13) 0.7554(2) 0.73710(9) 0.0263(4) Uani 1 1 d . . . . .
H37A H 0.796078 0.761211 0.701959 0.032 Uiso 1 1 calc R U . . .
H37B H 0.748739 0.660679 0.751186 0.032 Uiso 1 1 calc R U . . .
C38 C 0.78131(12) 0.8450(2) 0.79310(9) 0.0242(4) Uani 1 1 d . . . . .
H38A H 0.812894 0.925707 0.777894 0.029 Uiso 1 1 calc R U . . .
H38B H 0.820085 0.795948 0.824301 0.029 Uiso 1 1 calc R U . . .
C39 C 0.69253(12) 0.88286(19) 0.82323(9) 0.0224(4) Uani 1 1 d . . . . .
H39A H 0.685402 0.837052 0.865133 0.027 Uiso 1 1 calc R U . . .
H39B H 0.688231 0.981135 0.829779 0.027 Uiso 1 1 calc R U . . .
C40 C 0.62299(13) 0.8343(2) 0.77348(9) 0.0292(4) Uani 1 1 d . . . . .
H40A H 0.592791 0.752912 0.789415 0.035 Uiso 1 1 calc R U . . .
H40B H 0.577888 0.904906 0.765352 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.0337(14) . ?
Fe1 N2 2.0402(14) . ?
Fe1 N3 2.0331(14) . ?
Fe1 C1 1.9506(16) . ?
Fe1 C13 1.9524(17) . ?
Fe1 C25 1.9556(17) . ?
N1 C7 1.360(2) . ?
N1 C11 1.349(2) . ?
N2 C19 1.357(2) . ?
N2 C23 1.350(2) . ?
N3 C31 1.357(2) . ?
N3 C35 1.347(2) . ?
C1 C2 1.405(2) . ?
C1 C6 1.409(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(2) . ?
C3 C4 1.398(3) . ?
C3 C12 1.508(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(2) . ?
C6 C7 1.464(2) . ?
C7 C8 1.397(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(2) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.401(2) . ?
C13 C18 1.416(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(2) . ?
C15 C16 1.400(2) . ?
C15 C24 1.503(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(2) . ?
C18 C19 1.462(2) . ?
C19 C20 1.398(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(2) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.400(2) . ?
C25 C30 1.414(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(2) . ?
C27 C28 1.402(2) . ?
C27 C36 1.506(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(2) . ?
C30 C31 1.462(2) . ?
C31 C32 1.399(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(2) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O1 C37 1.429(2) . ?
O1 C40 1.420(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.517(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.539(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.531(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 92.64(6) . . ?
N3 Fe1 N1 92.61(6) . . ?
N3 Fe1 N2 96.16(6) . . ?
C1 Fe1 N1 82.21(6) . . ?
C1 Fe1 N2 90.09(6) . . ?
C1 Fe1 N3 172.07(6) . . ?
C1 Fe1 C13 94.19(7) . . ?
C1 Fe1 C25 91.81(7) . . ?
C13 Fe1 N1 173.58(6) . . ?
C13 Fe1 N2 82.02(6) . . ?
C13 Fe1 N3 91.51(6) . . ?
C13 Fe1 C25 94.66(7) . . ?
C25 Fe1 N1 90.78(6) . . ?
C25 Fe1 N2 176.28(6) . . ?
C25 Fe1 N3 82.22(6) . . ?
C7 N1 Fe1 114.40(11) . . ?
C11 N1 Fe1 126.83(12) . . ?
C11 N1 C7 118.64(15) . . ?
C19 N2 Fe1 114.33(11) . . ?
C23 N2 Fe1 126.97(12) . . ?
C23 N2 C19 118.61(15) . . ?
C31 N3 Fe1 114.46(11) . . ?
C35 N3 Fe1 126.75(12) . . ?
C35 N3 C31 118.70(14) . . ?
C2 C1 Fe1 128.99(13) . . ?
C2 C1 C6 116.97(15) . . ?
C6 C1 Fe1 113.92(12) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.06(16) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 119.10(16) . . ?
C2 C3 C12 120.09(17) . . ?
C4 C3 C12 120.82(16) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.60(16) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.64(17) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 115.63(15) . . ?
C5 C6 C1 121.58(16) . . ?
C5 C6 C7 122.79(16) . . ?
N1 C7 C6 113.52(15) . . ?
N1 C7 C8 120.72(16) . . ?
C8 C7 C6 125.68(16) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.90(17) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.26(17) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.25(17) . . ?
C11 C10 H10 120.9 . . ?
N1 C11 C10 123.17(17) . . ?
N1 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Fe1 129.32(12) . . ?
C14 C13 C18 116.57(15) . . ?
C18 C13 Fe1 114.11(12) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.62(15) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 118.99(16) . . ?
C14 C15 C24 120.91(16) . . ?
C16 C15 C24 120.08(16) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.32(16) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.93(16) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C19 115.41(15) . . ?
C17 C18 C13 121.52(16) . . ?
C17 C18 C19 123.06(15) . . ?
N2 C19 C18 113.92(14) . . ?
N2 C19 C20 120.72(16) . . ?
C20 C19 C18 125.36(16) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.92(18) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.30(17) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.30(18) . . ?
C23 C22 H22 120.9 . . ?
N2 C23 C22 123.15(17) . . ?
N2 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Fe1 129.79(13) . . ?
C26 C25 C30 116.56(15) . . ?
C30 C25 Fe1 113.65(12) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 C25 122.90(16) . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C28 118.57(15) . . ?
C26 C27 C36 121.37(16) . . ?
C28 C27 C36 120.05(16) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.57(16) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.87(16) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C31 115.81(14) . . ?
C29 C30 C25 121.51(15) . . ?
C29 C30 C31 122.68(15) . . ?
N3 C31 C30 113.70(14) . . ?
N3 C31 C32 120.85(15) . . ?
C32 C31 C30 125.45(15) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.86(16) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.09(16) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.57(16) . . ?
C35 C34 H34 120.7 . . ?
N3 C35 C34 122.92(16) . . ?
N3 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
C27 C36 H36A 109.5 . . ?
C27 C36 H36B 109.5 . . ?
C27 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 O1 C37 105.01(14) . . ?
O1 C37 H37A 110.7 . . ?
O1 C37 H37B 110.7 . . ?
O1 C37 C38 105.37(15) . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
C37 C38 H38A 111.2 . . ?
C37 C38 H38B 111.2 . . ?
C37 C38 C39 102.96(15) . . ?
H38A C38 H38B 109.1 . . ?
C39 C38 H38A 111.2 . . ?
C39 C38 H38B 111.2 . . ?
C38 C39 H39A 111.0 . . ?
C38 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?
C40 C39 C38 103.73(14) . . ?
C40 C39 H39A 111.0 . . ?
C40 C39 H39B 111.0 . . ?
O1 C40 C39 107.22(15) . . ?
O1 C40 H40A 110.3 . . ?
O1 C40 H40B 110.3 . . ?
C39 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
H40A C40 H40B 108.5 . . ?

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 N1 C7 C6 -2.68(17) . . . . ?
Fe1 N1 C7 C8 174.19(13) . . . . ?
Fe1 N1 C11 C10 -173.58(13) . . . . ?
Fe1 N2 C19 C18 3.91(17) . . . . ?
Fe1 N2 C19 C20 -176.53(13) . . . . ?
Fe1 N2 C23 C22 176.42(13) . . . . ?
Fe1 N3 C31 C30 -4.09(18) . . . . ?
Fe1 N3 C31 C32 175.76(12) . . . . ?
Fe1 N3 C35 C34 -174.88(13) . . . . ?
Fe1 C1 C2 C3 -174.23(13) . . . . ?
Fe1 C1 C6 C5 173.90(13) . . . . ?
Fe1 C1 C6 C7 -6.32(19) . . . . ?
Fe1 C13 C14 C15 -179.57(12) . . . . ?
Fe1 C13 C18 C17 178.34(13) . . . . ?
Fe1 C13 C18 C19 -2.61(18) . . . . ?
Fe1 C25 C26 C27 -179.51(13) . . . . ?
Fe1 C25 C30 C29 -179.06(13) . . . . ?
Fe1 C25 C30 C31 1.05(19) . . . . ?
N1 C7 C8 C9 0.0(3) . . . . ?
N2 C19 C20 C21 -0.4(3) . . . . ?
N3 C31 C32 C33 0.1(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C2 C3 C12 179.94(16) . . . . ?
C1 C6 C7 N1 5.9(2) . . . . ?
C1 C6 C7 C8 -170.80(16) . . . . ?
C2 C1 C6 C5 -2.5(2) . . . . ?
C2 C1 C6 C7 177.25(14) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C4 C5 C6 C7 -178.32(16) . . . . ?
C5 C6 C7 N1 -174.34(15) . . . . ?
C5 C6 C7 C8 9.0(3) . . . . ?
C6 C1 C2 C3 1.6(2) . . . . ?
C6 C7 C8 C9 176.46(16) . . . . ?
C7 N1 C11 C10 2.0(2) . . . . ?
C7 C8 C9 C10 1.9(3) . . . . ?
C8 C9 C10 C11 -1.9(3) . . . . ?
C9 C10 C11 N1 -0.1(3) . . . . ?
C11 N1 C7 C6 -178.79(14) . . . . ?
C11 N1 C7 C8 -1.9(2) . . . . ?
C12 C3 C4 C5 178.89(17) . . . . ?
C13 C14 C15 C16 1.3(2) . . . . ?
C13 C14 C15 C24 -176.85(15) . . . . ?
C13 C18 C19 N2 -0.9(2) . . . . ?
C13 C18 C19 C20 179.52(16) . . . . ?
C14 C13 C18 C17 -1.8(2) . . . . ?
C14 C13 C18 C19 177.20(14) . . . . ?
C14 C15 C16 C17 -2.2(2) . . . . ?
C15 C16 C17 C18 1.0(2) . . . . ?
C16 C17 C18 C13 1.1(2) . . . . ?
C16 C17 C18 C19 -177.92(15) . . . . ?
C17 C18 C19 N2 178.09(15) . . . . ?
C17 C18 C19 C20 -1.5(3) . . . . ?
C18 C13 C14 C15 0.6(2) . . . . ?
C18 C19 C20 C21 179.09(17) . . . . ?
C19 N2 C23 C22 0.1(3) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 N2 -0.3(3) . . . . ?
C23 N2 C19 C18 -179.29(14) . . . . ?
C23 N2 C19 C20 0.3(2) . . . . ?
C24 C15 C16 C17 176.02(16) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C25 C26 C27 C36 179.39(16) . . . . ?
C25 C30 C31 N3 2.1(2) . . . . ?
C25 C30 C31 C32 -177.78(16) . . . . ?
C26 C25 C30 C29 0.6(2) . . . . ?
C26 C25 C30 C31 -179.31(15) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C28 C29 C30 1.1(3) . . . . ?
C28 C29 C30 C25 -1.6(3) . . . . ?
C28 C29 C30 C31 178.29(16) . . . . ?
C29 C30 C31 N3 -177.83(15) . . . . ?
C29 C30 C31 C32 2.3(3) . . . . ?
C30 C25 C26 C27 0.9(2) . . . . ?
C30 C31 C32 C33 179.96(16) . . . . ?
C31 N3 C35 C34 1.6(3) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C33 C34 C35 N3 -1.0(3) . . . . ?
C35 N3 C31 C30 179.01(14) . . . . ?
C35 N3 C31 C32 -1.1(2) . . . . ?
C36 C27 C28 C29 179.56(17) . . . . ?
O1 C37 C38 C39 31.54(19) . . . . ?
C37 O1 C40 C39 33.7(2) . . . . ?
C37 C38 C39 C40 -10.9(2) . . . . ?
C38 C39 C40 O1 -13.1(2) . . . . ?
C40 O1 C37 C38 -41.1(2) . . . . ?

_olex2_submission_original_sample_id neiar18
_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 1.354
_oxdiff_exptl_absorpt_empirical_full_min 0.831
####################################################################### 
# 
# 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_neiar21
_database_code_depnum_ccdc_archive 'CCDC 2374629'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_audit_creation_date             2023-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H15 F9 Fe N3'
_chemical_formula_sum            'C33 H15 F9 Fe N3'
_chemical_formula_weight         680.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeN3F9C33H21
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   9.46120(10)
_cell_length_b                   23.5947(2)
_cell_length_c                   12.11550(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.1220(10)
_cell_angle_gamma                90
_cell_volume                     2677.47(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15525
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.0960
_cell_measurement_theta_min      5.0650
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.567
_exptl_absorpt_coefficient_mu    5.375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33566
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.187
_diffrn_reflns_theta_min         3.747
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  -2.00   0.50    1.25    --  -47.03 111.00-131.00  160
  2  ω     24.00  84.00   0.50    1.25    --   47.03-111.00 134.00  120
  3  ω   -160.00 -81.00   0.50    5.00    --  -91.75-111.00 134.00  158
  4  ω    -82.00 -23.00   0.50    5.00    --  -91.75 111.00-131.00  118
  5  ω     45.00 108.00   0.50    5.00    --  113.25-111.00 134.00  126
  6  ω    103.00 178.00   0.50    5.00    --  113.25 111.00-131.00  150
  7  ω    -14.00  28.00   0.50    1.25    --  -47.03  19.00 120.00   84
  8  ω    -14.00  28.00   0.50    1.25    --  -47.03  19.00 -30.00   84
  9  ω    -14.00  28.00   0.50    1.25    --  -47.03  19.00   0.00   84
 10  ω   -119.00 -32.00   0.50    1.25    --  -47.03 -57.00  30.00  174
 11  ω    -14.00  28.00   0.50    1.25    --  -47.03  19.00-150.00   84
 12  ω    -47.00 -20.00   0.50    5.00    --  -91.75  45.00-180.00   54
 13  ω    -47.00 -20.00   0.50    5.00    --  -91.75  45.00  90.00   54
 14  ω    100.00 178.00   0.50    5.00    --  113.25  15.00 -30.00  156
 15  ω     42.00  76.00   0.50    5.00    --  113.25 -61.00-150.00   68
 16  ω     42.00  76.00   0.50    5.00    --  113.25 -61.00 -30.00   68
 17  ω     42.00 106.00   0.50    5.00    --  113.25 -94.00  60.00  128
 18  ω     42.00 136.00   0.50    5.00    --  113.25 -77.00-180.00  188
 19  ω     42.00  76.00   0.50    5.00    --  113.25 -61.00-180.00   68
 20  ω     42.00  76.00   0.50    5.00    --  113.25 -61.00 120.00   68
 21  ω     42.00  76.00   0.50    5.00    --  113.25 -61.00  30.00   68
 22  ω     97.00 178.00   0.50    5.00    --  113.25  61.00 -90.00  162
 23  ω     42.00 106.00   0.50    5.00    --  113.25 -94.00 150.00  128
 24  ω    100.00 178.00   0.50    5.00    --  113.25  15.00   0.00  156
 25  ω     42.00 106.00   0.50    5.00    --  113.25 -94.00-180.00  128
 26  ω     42.00 106.00   0.50    5.00    --  113.25 -94.00  30.00  128
 27  ω     44.00 111.00   0.50    5.00    --  113.25-125.00 -90.00  134
 28  ω     42.00  76.00   0.50    5.00    --  113.25 -61.00 -60.00   68
 29  ω     42.00 106.00   0.50    5.00    --  113.25 -94.00  90.00  128
 30  ω     42.00  76.00   0.50    5.00    --  113.25 -61.00 -90.00   68
 31  ω   -120.00 -24.00   0.50    1.25    --  -47.03 -77.00 -60.00  192
 32  ω   -119.00 -32.00   0.50    1.25    --  -47.03 -57.00 120.00  174
 33  ω   -119.00 -64.00   0.50    1.25    --  -47.03 -57.00 -30.00  110
 34  ω   -120.00 -34.00   0.50    1.25    --  -47.03 -38.00-180.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0154082000
_diffrn_orient_matrix_UB_12      0.0639224000
_diffrn_orient_matrix_UB_13      0.0247691000
_diffrn_orient_matrix_UB_21      0.1364373000
_diffrn_orient_matrix_UB_22      0.0015438000
_diffrn_orient_matrix_UB_23      -0.0558690000
_diffrn_orient_matrix_UB_31      -0.0903633000
_diffrn_orient_matrix_UB_32      0.0132713000
_diffrn_orient_matrix_UB_33      -0.1130349000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5139
_reflns_number_total             5726
_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 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_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         0.341
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+2.5292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C9(H9), C11(H11), C13(H13), C15(H15), C19(H19),
 C20(H20), C22(H22), C24(H24), C26(H26), C30(H30), C31(H31), C33(H33)
;
_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 0.63544(3) 0.63067(2) 0.74952(2) 0.01590(9) Uani 1 1 d . . . . .
F1 F 1.17298(15) 0.66951(7) 0.93706(13) 0.0377(4) Uani 1 1 d . . . . .
F2 F 0.87793(15) 0.82646(6) 0.84263(11) 0.0300(3) Uani 1 1 d . . . . .
F3 F 0.24719(15) 0.78115(6) 0.57652(12) 0.0338(3) Uani 1 1 d . . . . .
F4 F 0.94283(15) 0.44022(5) 0.74381(11) 0.0293(3) Uani 1 1 d . . . . .
F5 F 0.73346(18) 0.47824(6) 1.06333(11) 0.0391(4) Uani 1 1 d . . . . .
F6 F 0.39249(14) 0.71386(6) 1.08717(10) 0.0285(3) Uani 1 1 d . . . . .
F7 F 0.98734(16) 0.64922(7) 0.44007(12) 0.0374(4) Uani 1 1 d . . . . .
F8 F 0.55311(15) 0.55497(6) 0.34171(10) 0.0290(3) Uani 1 1 d . . . . .
F9 F 0.10650(14) 0.54684(7) 0.69706(12) 0.0347(3) Uani 1 1 d . . . . .
N1 N 0.55608(19) 0.70834(7) 0.70975(14) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.46202(18) 0.59057(7) 0.66899(14) 0.0178(3) Uani 1 1 d . . . . .
N3 N 0.56931(18) 0.63012(7) 0.90198(14) 0.0181(3) Uani 1 1 d . . . . .
C1 C 0.8018(2) 0.67442(9) 0.81222(16) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.9350(2) 0.65364(10) 0.85905(17) 0.0229(4) Uani 1 1 d . . . . .
H2 H 0.950804 0.613955 0.866016 0.027 Uiso 1 1 calc R U . . .
C3 C 1.0431(2) 0.69108(11) 0.89504(18) 0.0264(5) Uani 1 1 d . . . . .
C4 C 1.0276(2) 0.74918(10) 0.89136(18) 0.0257(5) Uani 1 1 d . . . . .
H4 H 1.103589 0.774048 0.918531 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8950(3) 0.76898(9) 0.84579(18) 0.0237(4) Uani 1 1 d . . . . .
C6 C 0.7822(2) 0.73397(9) 0.80343(17) 0.0201(4) Uani 1 1 d . . . . .
C7 C 0.6434(2) 0.75257(9) 0.74555(16) 0.0201(4) Uani 1 1 d . . . . .
C8 C 0.5978(3) 0.80841(10) 0.72454(18) 0.0252(5) Uani 1 1 d . . . . .
H8 H 0.659407 0.838998 0.749617 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4637(3) 0.81926(10) 0.66748(19) 0.0263(5) Uani 1 1 d . . . . .
H9 H 0.430975 0.856950 0.652815 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3792(2) 0.77341(10) 0.63268(18) 0.0243(5) Uani 1 1 d . . . . .
C11 C 0.4259(2) 0.71902(9) 0.65336(17) 0.0221(4) Uani 1 1 d . . . . .
H11 H 0.365275 0.688277 0.627442 0.026 Uiso 1 1 calc R U . . .
C12 C 0.6996(2) 0.62477(8) 0.60346(16) 0.0183(4) Uani 1 1 d . . . . .
C13 C 0.8289(2) 0.64323(9) 0.57295(17) 0.0222(4) Uani 1 1 d . . . . .
H13 H 0.894690 0.663752 0.624526 0.027 Uiso 1 1 calc R U . . .
C14 C 0.8606(2) 0.63156(10) 0.46769(19) 0.0261(5) Uani 1 1 d . . . . .
C15 C 0.7693(3) 0.60206(10) 0.38819(18) 0.0276(5) Uani 1 1 d . . . . .
H15 H 0.793765 0.593992 0.316445 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6417(2) 0.58520(9) 0.41880(17) 0.0233(4) Uani 1 1 d . . . . .
C17 C 0.6019(2) 0.59591(9) 0.52327(16) 0.0199(4) Uani 1 1 d . . . . .
C18 C 0.4661(2) 0.57977(9) 0.55877(17) 0.0197(4) Uani 1 1 d . . . . .
C19 C 0.3457(2) 0.55829(10) 0.49186(18) 0.0242(4) Uani 1 1 d . . . . .
H19 H 0.348761 0.551236 0.415032 0.029 Uiso 1 1 calc R U . . .
C20 C 0.2227(2) 0.54727(10) 0.53666(19) 0.0270(5) Uani 1 1 d . . . . .
H20 H 0.139689 0.533153 0.491783 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2240(2) 0.55745(10) 0.64898(19) 0.0254(5) Uani 1 1 d . . . . .
C22 C 0.3432(2) 0.57853(9) 0.71358(18) 0.0211(4) Uani 1 1 d . . . . .
H22 H 0.341775 0.584718 0.790898 0.025 Uiso 1 1 calc R U . . .
C23 C 0.7186(2) 0.55856(9) 0.80273(16) 0.0182(4) Uani 1 1 d . . . . .
C24 C 0.8024(2) 0.52251(9) 0.74721(17) 0.0192(4) Uani 1 1 d . . . . .
H24 H 0.819625 0.531297 0.673760 0.023 Uiso 1 1 calc R U . . .
C25 C 0.8598(2) 0.47420(9) 0.79943(18) 0.0229(4) Uani 1 1 d . . . . .
C26 C 0.8383(3) 0.45805(10) 0.90512(19) 0.0275(5) Uani 1 1 d . . . . .
H26 H 0.878906 0.424388 0.939051 0.033 Uiso 1 1 calc R U . . .
C27 C 0.7544(3) 0.49366(10) 0.95871(17) 0.0250(5) Uani 1 1 d . . . . .
C28 C 0.6943(2) 0.54356(9) 0.91189(17) 0.0209(4) Uani 1 1 d . . . . .
C29 C 0.6098(2) 0.58417(9) 0.96680(16) 0.0208(4) Uani 1 1 d . . . . .
C30 C 0.5719(3) 0.57989(10) 1.07400(18) 0.0269(5) Uani 1 1 d . . . . .
H30 H 0.598171 0.547244 1.118055 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4963(3) 0.62317(10) 1.11597(18) 0.0266(5) Uani 1 1 d . . . . .
H31 H 0.469820 0.620945 1.188604 0.032 Uiso 1 1 calc R U . . .
C32 C 0.4611(2) 0.66939(10) 1.04900(17) 0.0224(4) Uani 1 1 d . . . . .
C33 C 0.4959(2) 0.67212(9) 0.94271(17) 0.0204(4) Uani 1 1 d . . . . .
H33 H 0.467603 0.704154 0.897431 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.0130(18) . ?
Fe1 N2 2.0217(17) . ?
Fe1 N3 2.0323(17) . ?
Fe1 C1 1.945(2) . ?
Fe1 C12 1.955(2) . ?
Fe1 C23 1.946(2) . ?
F1 C3 1.360(3) . ?
F2 C5 1.366(3) . ?
F3 C10 1.348(3) . ?
F4 C25 1.365(2) . ?
F5 C27 1.360(2) . ?
F6 C32 1.349(3) . ?
F7 C14 1.355(3) . ?
F8 C16 1.365(2) . ?
F9 C21 1.350(3) . ?
N1 C7 1.363(3) . ?
N1 C11 1.345(3) . ?
N2 C18 1.365(3) . ?
N2 C22 1.344(3) . ?
N3 C29 1.361(3) . ?
N3 C33 1.343(3) . ?
C1 C2 1.396(3) . ?
C1 C6 1.419(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(3) . ?
C3 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(3) . ?
C5 C6 1.389(3) . ?
C6 C7 1.466(3) . ?
C7 C8 1.398(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(3) . ?
C10 C11 1.369(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(3) . ?
C12 C17 1.417(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(3) . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(3) . ?
C16 C17 1.394(3) . ?
C17 C18 1.462(3) . ?
C18 C19 1.396(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C21 C22 1.372(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(3) . ?
C23 C28 1.419(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(3) . ?
C25 C26 1.378(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(3) . ?
C27 C28 1.393(3) . ?
C28 C29 1.467(3) . ?
C29 C30 1.399(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(3) . ?
C32 C33 1.375(3) . ?
C33 H33 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 93.48(7) . . ?
N1 Fe1 N3 94.08(7) . . ?
N2 Fe1 N3 95.89(7) . . ?
C1 Fe1 N1 82.20(8) . . ?
C1 Fe1 N2 173.63(8) . . ?
C1 Fe1 N3 89.11(8) . . ?
C1 Fe1 C12 93.07(9) . . ?
C1 Fe1 C23 93.87(9) . . ?
C12 Fe1 N1 90.07(8) . . ?
C12 Fe1 N2 82.21(8) . . ?
C12 Fe1 N3 175.54(8) . . ?
C23 Fe1 N1 174.29(8) . . ?
C23 Fe1 N2 90.76(8) . . ?
C23 Fe1 N3 81.68(8) . . ?
C23 Fe1 C12 94.29(9) . . ?
C7 N1 Fe1 115.60(14) . . ?
C11 N1 Fe1 125.16(15) . . ?
C11 N1 C7 119.24(18) . . ?
C18 N2 Fe1 115.23(14) . . ?
C22 N2 Fe1 124.93(14) . . ?
C22 N2 C18 119.63(18) . . ?
C29 N3 Fe1 115.58(14) . . ?
C33 N3 Fe1 124.80(14) . . ?
C33 N3 C29 119.56(18) . . ?
C2 C1 Fe1 127.35(17) . . ?
C2 C1 C6 118.6(2) . . ?
C6 C1 Fe1 113.95(15) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
F1 C3 C2 118.1(2) . . ?
F1 C3 C4 118.1(2) . . ?
C2 C3 C4 123.9(2) . . ?
C3 C4 H4 122.1 . . ?
C3 C4 C5 115.9(2) . . ?
C5 C4 H4 122.1 . . ?
F2 C5 C4 116.4(2) . . ?
F2 C5 C6 119.9(2) . . ?
C4 C5 C6 123.7(2) . . ?
C1 C6 C7 115.55(19) . . ?
C5 C6 C1 118.4(2) . . ?
C5 C6 C7 126.0(2) . . ?
N1 C7 C6 112.62(18) . . ?
N1 C7 C8 120.4(2) . . ?
C8 C7 C6 127.0(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 121.3 . . ?
C10 C9 C8 117.4(2) . . ?
C10 C9 H9 121.3 . . ?
F3 C10 C9 120.3(2) . . ?
F3 C10 C11 118.1(2) . . ?
C11 C10 C9 121.5(2) . . ?
N1 C11 C10 121.1(2) . . ?
N1 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 Fe1 127.80(16) . . ?
C13 C12 C17 118.64(19) . . ?
C17 C12 Fe1 113.50(15) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
F7 C14 C13 118.9(2) . . ?
F7 C14 C15 118.0(2) . . ?
C13 C14 C15 123.1(2) . . ?
C14 C15 H15 121.8 . . ?
C16 C15 C14 116.4(2) . . ?
C16 C15 H15 121.8 . . ?
F8 C16 C15 116.48(19) . . ?
F8 C16 C17 119.8(2) . . ?
C15 C16 C17 123.7(2) . . ?
C12 C17 C18 116.03(18) . . ?
C16 C17 C12 118.4(2) . . ?
C16 C17 C18 125.55(19) . . ?
N2 C18 C17 112.74(18) . . ?
N2 C18 C19 120.1(2) . . ?
C19 C18 C17 127.04(19) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 121.1 . . ?
C19 C20 C21 117.7(2) . . ?
C21 C20 H20 121.1 . . ?
F9 C21 C20 120.0(2) . . ?
F9 C21 C22 118.8(2) . . ?
C22 C21 C20 121.2(2) . . ?
N2 C22 C21 120.9(2) . . ?
N2 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 Fe1 127.07(15) . . ?
C24 C23 C28 118.31(19) . . ?
C28 C23 Fe1 114.56(15) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.74(19) . . ?
C25 C24 H24 120.1 . . ?
F4 C25 C24 118.46(19) . . ?
F4 C25 C26 117.82(19) . . ?
C24 C25 C26 123.7(2) . . ?
C25 C26 H26 122.0 . . ?
C25 C26 C27 116.0(2) . . ?
C27 C26 H26 122.0 . . ?
F5 C27 C26 116.4(2) . . ?
F5 C27 C28 120.1(2) . . ?
C26 C27 C28 123.5(2) . . ?
C23 C28 C29 115.49(18) . . ?
C27 C28 C23 118.7(2) . . ?
C27 C28 C29 125.80(19) . . ?
N3 C29 C28 112.68(18) . . ?
N3 C29 C30 120.3(2) . . ?
C30 C29 C28 127.0(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 121.2 . . ?
C32 C31 C30 117.7(2) . . ?
C32 C31 H31 121.2 . . ?
F6 C32 C31 120.28(19) . . ?
F6 C32 C33 118.4(2) . . ?
C31 C32 C33 121.4(2) . . ?
N3 C33 C32 120.9(2) . . ?
N3 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?

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 N1 C7 C6 2.1(2) . . . . ?
Fe1 N1 C7 C8 -178.67(16) . . . . ?
Fe1 N1 C11 C10 178.15(16) . . . . ?
Fe1 N2 C18 C17 4.4(2) . . . . ?
Fe1 N2 C18 C19 -172.56(16) . . . . ?
Fe1 N2 C22 C21 171.97(16) . . . . ?
Fe1 N3 C29 C28 -0.2(2) . . . . ?
Fe1 N3 C29 C30 179.00(17) . . . . ?
Fe1 N3 C33 C32 -176.95(16) . . . . ?
Fe1 C1 C2 C3 177.07(16) . . . . ?
Fe1 C1 C6 C5 -179.98(15) . . . . ?
Fe1 C1 C6 C7 -2.2(2) . . . . ?
Fe1 C12 C13 C14 175.01(17) . . . . ?
Fe1 C12 C17 C16 -174.91(16) . . . . ?
Fe1 C12 C17 C18 5.0(2) . . . . ?
Fe1 C23 C24 C25 176.42(16) . . . . ?
Fe1 C23 C28 C27 -177.60(17) . . . . ?
Fe1 C23 C28 C29 0.5(2) . . . . ?
F1 C3 C4 C5 178.6(2) . . . . ?
F2 C5 C6 C1 -177.46(18) . . . . ?
F2 C5 C6 C7 5.0(3) . . . . ?
F3 C10 C11 N1 -179.47(18) . . . . ?
F4 C25 C26 C27 179.7(2) . . . . ?
F5 C27 C28 C23 179.8(2) . . . . ?
F5 C27 C28 C29 1.8(4) . . . . ?
F6 C32 C33 N3 177.24(18) . . . . ?
F7 C14 C15 C16 -179.6(2) . . . . ?
F8 C16 C17 C12 176.66(18) . . . . ?
F8 C16 C17 C18 -3.2(3) . . . . ?
F9 C21 C22 N2 -178.97(19) . . . . ?
N1 C7 C8 C9 0.2(3) . . . . ?
N2 C18 C19 C20 -0.7(3) . . . . ?
N3 C29 C30 C31 -1.8(3) . . . . ?
C1 C2 C3 F1 -177.96(19) . . . . ?
C1 C2 C3 C4 2.2(3) . . . . ?
C1 C6 C7 N1 0.0(3) . . . . ?
C1 C6 C7 C8 -179.1(2) . . . . ?
C2 C1 C6 C5 -2.4(3) . . . . ?
C2 C1 C6 C7 175.39(18) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 F2 179.42(19) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C4 C5 C6 C1 3.2(3) . . . . ?
C4 C5 C6 C7 -174.4(2) . . . . ?
C5 C6 C7 N1 177.6(2) . . . . ?
C5 C6 C7 C8 -1.5(3) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C7 C8 C9 179.2(2) . . . . ?
C7 N1 C11 C10 -0.8(3) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 F3 -180.0(2) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 N1 0.7(3) . . . . ?
C11 N1 C7 C6 -178.81(18) . . . . ?
C11 N1 C7 C8 0.4(3) . . . . ?
C12 C13 C14 F7 -179.2(2) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C12 C17 C18 N2 -6.2(3) . . . . ?
C12 C17 C18 C19 170.5(2) . . . . ?
C13 C12 C17 C16 2.6(3) . . . . ?
C13 C12 C17 C18 -177.52(19) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C14 C15 C16 F8 -178.5(2) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C12 -1.4(3) . . . . ?
C15 C16 C17 C18 178.7(2) . . . . ?
C16 C17 C18 N2 173.8(2) . . . . ?
C16 C17 C18 C19 -9.5(4) . . . . ?
C17 C12 C13 C14 -2.1(3) . . . . ?
C17 C18 C19 C20 -177.2(2) . . . . ?
C18 N2 C22 C21 -2.4(3) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C20 C21 F9 -179.4(2) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C20 C21 C22 N2 0.8(3) . . . . ?
C22 N2 C18 C17 179.28(18) . . . . ?
C22 N2 C18 C19 2.3(3) . . . . ?
C23 C24 C25 F4 -179.09(18) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C23 C28 C29 N3 -0.2(3) . . . . ?
C23 C28 C29 C30 -179.3(2) . . . . ?
C24 C23 C28 C27 -0.2(3) . . . . ?
C24 C23 C28 C29 177.97(18) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C25 C26 C27 F5 -179.6(2) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C26 C27 C28 C23 0.8(3) . . . . ?
C26 C27 C28 C29 -177.1(2) . . . . ?
C27 C28 C29 N3 177.8(2) . . . . ?
C27 C28 C29 C30 -1.3(4) . . . . ?
C28 C23 C24 C25 -0.6(3) . . . . ?
C28 C29 C30 C31 177.3(2) . . . . ?
C29 N3 C33 C32 0.0(3) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C30 C31 C32 F6 -177.3(2) . . . . ?
C30 C31 C32 C33 1.8(3) . . . . ?
C31 C32 C33 N3 -1.9(3) . . . . ?
C33 N3 C29 C28 -177.43(18) . . . . ?
C33 N3 C29 C30 1.7(3) . . . . ?

_olex2_submission_original_sample_id neiar21
_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 1.211
_oxdiff_exptl_absorpt_empirical_full_min 0.848
####################################################################### 
# 
# 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_neiar04
_database_code_depnum_ccdc_archive 'CCDC 2374624'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;

_vrf_PLAT094_neiar04             
;
PROBLEM: _B Ratio of Maximum / Minimum Residual Density .... 6.36 
RESPONSE: The two large peaks of 2.12 and 1.91 electrons per \%A^3^
are located 2.40 and 2.34 \%A from atoms H12 and H2, respectively.
The peak amplitudes as a pair vary from dataset to dataset, suggesting
disorder rather than a twinning-related phenomenon, as the twinning
mass ratio is constant across multiple datasets. The distance
between these residual peaks, 10.24 \%A, matches the distance between
atoms Fe1 and Fe2, 10.22 \%A. Additionally, the peaks have the same
multiplicities as the Fe atoms. All this suggests that these residual
peaks are iron positions of a very minor component of disorder.
;

_vrf_DIFMX02_neiar04             
;
PROBLEM: _C  The maximum difference density is > 0.1*ZMAX*0.75 
            The relevant atom site should be identified.
RESPONSE: See response to alert PLAT094.
;

_vrf_PLAT097_neiar04             
;
PROBLEM: _C Large Reported Max.  (Positive) Residual Density .. 2.12 eA-3 
RESPONSE: See response to alert PLAT094.
;

_vrf_PLAT301_neiar04             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1-2  ) .. 16% 
RESPONSE: The phenylpyridine ligands are disordered such that
the metal-coordinating N and C atoms are disordered over the same
sites. Due to resolution limitations, the positional and anisotropic
displacement parameters, respectively, at each site were constrained
to be equivalent. The disorder in ligand N1/C1' (C1/N1') was modeled
over two general positions (0.61(2):0.39(2)) and that for ligand
N2/C17' was exactly 0.50:0.50 due to symmetry.
;

_vrf_PLAT870_neiar04             
;
PROBLEM: _G ALERTS Related to Twinning Effects Suppressed! 
RESPONSE: The crystal is a merohedral twin (true Laue group -3m1,
apparent 6/mmm) whose component mass ratio refined to
0.511(2):0.489(2).
;

_vrf_PLAT931_neiar04             
;
PROBLEM: _G CIFcalcFCF  Twin Law ( 0 0 1)         Est.d BASF .. 0.48 
RESPONSE: The crystal is a merohedral twin (true Laue group -3m1,
apparent 6/mmm) whose component mass ratio refined to
0.511(2):0.489(2).
;

_audit_creation_date             2021-11-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H24 Fe1 N3'
_chemical_formula_sum            'C33 H24 Fe N3'
_chemical_formula_weight         518.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   16.5115(2)
_cell_length_b                   16.5115(2)
_cell_length_c                   15.46360(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3651.02(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    14776
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      78.5220
_cell_measurement_theta_min      3.0950
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.298
_exptl_absorpt_coefficient_mu    5.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red-violet
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29954
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.186
_diffrn_reflns_theta_min         3.090
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -11.00   0.50    2.49    --  -47.02 123.00-144.00  146
  2  ω   -163.00 -72.00   0.50    9.97    --  -91.75-127.00  58.00  182
  3  ω     94.00 178.00   0.50    9.97    --  113.25 127.00 134.00  168
  4  ω     -3.00  28.00   0.50    2.49    --  -47.02  19.00 -60.00   62
  5  ω   -120.00 -73.00   0.50    2.49    --  -47.02-125.00 -90.00   94
  6  ω    -24.00  62.00   0.50    2.49    --   47.02 -57.00-180.00  172
  7  ω     42.00  80.00   0.50    9.97    --  113.25 -61.00-120.00   76
  8  ω     42.00 111.00   0.50    9.97    --  113.25-125.00 -90.00  138
  9  ω    101.00 178.00   0.50    9.97    --  113.25  30.00 120.00  154
 10  ω    100.00 172.00   0.50    9.97    --  113.25  15.00  60.00  144
 11  ω     42.00 111.00   0.50    9.97    --  113.25-125.00-150.00  138
 12  ω    100.00 172.00   0.50    9.97    --  113.25  15.00 -30.00  144
 13  ω     42.00 108.00   0.50    9.97    --  113.25-106.00  86.04  132
 14  ω     42.00  80.00   0.50    9.97    --  113.25 -61.00  60.00   76
 15  ω     24.00 120.00   0.50    2.49    --   47.02  77.00 -90.00  192
 16  ω     24.00 120.00   0.50    2.49    --   47.02  77.00  30.00  192
 17  ω     24.00 120.00   0.50    2.49    --   47.02  77.00 150.00  192
 18  ω   -163.00-138.00   0.50    9.97    --  -91.75 -63.00 -93.70   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0456936000
_diffrn_orient_matrix_UB_12      -0.0612455000
_diffrn_orient_matrix_UB_13      0.0087047000
_diffrn_orient_matrix_UB_21      -0.0971877000
_diffrn_orient_matrix_UB_22      -0.0885702000
_diffrn_orient_matrix_UB_23      -0.0046085000
_diffrn_orient_matrix_UB_31      0.0084780000
_diffrn_orient_matrix_UB_32      -0.0013460000
_diffrn_orient_matrix_UB_33      -0.0991708000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2494
_reflns_number_total             2644
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         2.123
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.093
_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)+(0.0837P)²+0.7963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          
;
The crystal is a merohedral twin (true Laue group -3m1,
apparent 6/mmm) whose component mass ratio refined to
0.511(2):0.489(2).

The two large peaks of 2.12 and 1.91 electrons per Å³
are located 2.40 and 2.34 Å from atoms H12 and H2, respectively.
The peak amplitudes as a pair vary from dataset to dataset, suggesting
disorder rather than a twinning-related phenomenon, as the twinning
mass ratio is constant across multiple datasets. The distance
between these residual peaks, 10.24 Å, matches the distance between
atoms Fe1 and Fe2, 10.22 Å. Additionally, the peaks have the same
multiplicities as the Fe atoms. All this suggests that these residual
peaks are iron positions of a very minor component of disorder.

The phenylpyridine ligands are disordered such that the
metal-coordinating N and C atoms are disordered over the same
sites. Due to resolution limitations, the positional and anisotropic
displacement parameters, respectively, at each site were constrained
to be equivalent. The disorder in ligand N1/C1' (C1/N1') was modeled
over two general positions (0.61(2):0.39(2)) and that for ligand
N2/C17' was exactly 0.50:0.50 due to symmetry.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.511(2)
 0.489(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Shared sites
{N1, C1'}
{C1, N1'}
{N2, C17'}
4. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C1')
Uanis(C1) = Uanis(N1')
Uanis(N2) = Uanis(C17')
5. Others
 Sof(C1')=Sof(N1')=1-FVAR(1)
 Sof(N1)=Sof(C1)=FVAR(1)
 Fixed Sof: N2(0.5) C17'(0.5)
6.a Riding coordinates:
 C2(H2), C11(H11), C12(H12)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.333333 0.666667 0.48859(4) 0.01906(17) Uani 1 3 d S T P . .
N1 N 0.39642(13) 0.78681(14) 0.55585(14) 0.0212(5) Uani 0.61(2) 1 d . . P A 1
C1 C 0.44957(15) 0.73234(14) 0.41978(14) 0.0218(5) Uani 0.61(2) 1 d . . P A 1
C1' C 0.39642(13) 0.78681(14) 0.55585(14) 0.0212(5) Uani 0.39(2) 1 d . . P A 2
N1' N 0.44957(15) 0.73234(14) 0.41978(14) 0.0218(5) Uani 0.39(2) 1 d . . P A 2
C2 C 0.47355(16) 0.69891(16) 0.34764(14) 0.0254(5) Uani 1 1 d . . . . .
H2 H 0.432062 0.637139 0.328061 0.031 Uiso 1 1 d R U . A .
C3 C 0.55644(16) 0.75331(17) 0.30345(16) 0.0287(5) Uani 1 1 d . . . . .
H3 H 0.570981 0.728689 0.254121 0.034 Uiso 1 1 calc R U . . .
C4 C 0.61860(15) 0.84403(17) 0.33105(16) 0.0301(5) Uani 1 1 d . . . . .
H4 H 0.675812 0.881310 0.301225 0.036 Uiso 1 1 calc R U . . .
C5 C 0.59589(15) 0.87890(17) 0.40225(16) 0.0270(5) Uani 1 1 d . . . . .
H5 H 0.637216 0.940859 0.421472 0.032 Uiso 1 1 calc R U . . .
C6 C 0.51178(14) 0.82282(15) 0.44622(13) 0.0226(4) Uani 1 1 d . . . . .
C7 C 0.48169(15) 0.85297(14) 0.52309(14) 0.0227(4) Uani 1 1 d . . . . .
C8 C 0.53301(16) 0.94039(16) 0.56231(15) 0.0276(5) Uani 1 1 d . . . . .
H8 H 0.592094 0.985307 0.539504 0.033 Uiso 1 1 calc R U . . .
C9 C 0.49741(19) 0.96154(18) 0.63486(15) 0.0290(5) Uani 1 1 d . . . . .
H9 H 0.531862 1.020846 0.662065 0.035 Uiso 1 1 calc R U . . .
C10 C 0.41145(16) 0.89538(16) 0.66688(16) 0.0291(5) Uani 1 1 d . . . . .
H10 H 0.386194 0.908972 0.716334 0.035 Uiso 1 1 calc R U . . .
C11 C 0.36206(17) 0.80909(18) 0.62675(14) 0.0259(5) Uani 1 1 d . . . . .
H11 H 0.302716 0.764202 0.649125 0.031 Uiso 1 1 d R U . A .
Fe2 Fe 1.000000 1.000000 0.250000 0.0195(2) Uani 1 6 d S T P . .
N2 N 0.88281(14) 0.93719(14) 0.18158(16) 0.0239(5) Uani 0.5 1 d . . P B 1
C17' C 0.88281(14) 0.93719(14) 0.18158(16) 0.0239(5) Uani 0.5 1 d . . P B 2
C12 C 0.85875(15) 0.97082(17) 0.11109(15) 0.0254(5) Uani 1 1 d . . . . .
H12 H 0.901245 1.032005 0.090755 0.031 Uiso 1 1 d R U . B .
C13 C 0.77432(17) 0.91836(17) 0.06847(16) 0.0310(5) Uani 1 1 d . . . . .
H13 H 0.759249 0.943973 0.020230 0.037 Uiso 1 1 calc R U . . .
C14 C 0.71232(17) 0.82907(17) 0.09616(18) 0.0327(5) Uani 1 1 d . . . . .
H14 H 0.654514 0.792577 0.066985 0.039 Uiso 1 1 calc R U . . .
C15 C 0.73508(15) 0.79293(16) 0.16701(17) 0.0295(5) Uani 1 1 d . . . . .
H15 H 0.693602 0.730721 0.185523 0.035 Uiso 1 1 calc R U . . .
C16 C 0.81917(15) 0.84805(14) 0.21133(14) 0.0238(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.009(2) . ?
Fe1 N1 2.009(2) 2_665 ?
Fe1 N1 2.009(2) 3_565 ?
Fe1 C1 1.978(2) . ?
Fe1 C1 1.978(2) 2_665 ?
Fe1 C1 1.978(2) 3_565 ?
Fe1 C1' 2.009(2) . ?
Fe1 N1' 1.978(2) . ?
N1 C7 1.376(3) . ?
N1 C11 1.367(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.385(3) . ?
C1' C7 1.376(3) . ?
C1' C11 1.367(3) . ?
N1' C2 1.387(3) . ?
N1' C6 1.385(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(3) . ?
C6 C7 1.468(3) . ?
C7 C8 1.395(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9502 . ?
Fe2 N2 1.983(2) 2_765 ?
Fe2 N2 1.983(2) 5_675 ?
Fe2 N2 1.983(2) . ?
Fe2 N2 1.983(2) 3_675 ?
Fe2 N2 1.983(2) 4 ?
Fe2 N2 1.983(2) 6_765 ?
Fe2 C17' 1.983(2) . ?
N2 C12 1.369(3) . ?
N2 C16 1.391(3) . ?
C17' C12 1.369(3) . ?
C17' C16 1.391(3) . ?
C12 H12 0.9503 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(3) . ?
C16 C16 1.453(4) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 95.62(8) . 3_565 ?
N1 Fe1 N1 95.62(8) 2_665 . ?
N1 Fe1 N1 95.62(8) 2_665 3_565 ?
C1 Fe1 N1 89.12(8) 2_665 . ?
C1 Fe1 N1 174.76(8) 2_665 3_565 ?
C1 Fe1 N1 174.76(8) . 2_665 ?
C1 Fe1 N1 81.68(9) 3_565 3_565 ?
C1 Fe1 N1 89.12(8) 3_565 2_665 ?
C1 Fe1 N1 81.68(9) 2_665 2_665 ?
C1 Fe1 N1 81.68(9) . . ?
C1 Fe1 N1 174.77(8) 3_565 . ?
C1 Fe1 N1 89.12(8) . 3_565 ?
C1 Fe1 C1 93.76(9) 2_665 . ?
C1 Fe1 C1 93.76(9) 2_665 3_565 ?
C1 Fe1 C1 93.77(8) . 3_565 ?
N1' Fe1 N1 174.76(8) . 2_665 ?
N1' Fe1 C1' 81.68(9) . . ?
C7 N1 Fe1 114.38(15) . . ?
C11 N1 Fe1 126.95(17) . . ?
C11 N1 C7 118.6(2) . . ?
C2 C1 Fe1 127.33(16) . . ?
C6 C1 Fe1 115.18(16) . . ?
C6 C1 C2 117.5(2) . . ?
C7 C1' Fe1 114.38(15) . . ?
C11 C1' Fe1 126.95(17) . . ?
C11 C1' C7 118.6(2) . . ?
C2 N1' Fe1 127.33(16) . . ?
C6 N1' Fe1 115.18(16) . . ?
C6 N1' C2 117.5(2) . . ?
C1 C2 H2 119.2 . . ?
N1' C2 H2 119.2 . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 N1' 121.7(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 121.7(2) . . ?
C1 C6 C7 114.24(19) . . ?
N1' C6 C5 121.7(2) . . ?
N1' C6 C7 114.24(19) . . ?
C5 C6 C7 124.1(2) . . ?
N1 C7 C6 114.47(18) . . ?
N1 C7 C8 120.8(2) . . ?
C1' C7 C6 114.47(18) . . ?
C1' C7 C8 120.8(2) . . ?
C8 C7 C6 124.71(19) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(2) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
N1 C11 C10 121.7(2) . . ?
N1 C11 H11 119.1 . . ?
C1' C11 C10 121.7(2) . . ?
C1' C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
N2 Fe2 N2 82.93(13) 6_765 2_765 ?
N2 Fe2 N2 88.83(12) . 5_675 ?
N2 Fe2 N2 94.19(9) . 2_765 ?
N2 Fe2 N2 175.98(11) 5_675 2_765 ?
N2 Fe2 N2 94.19(9) 6_765 5_675 ?
N2 Fe2 N2 175.98(11) 6_765 . ?
N2 Fe2 N2 94.19(9) 4 5_675 ?
N2 Fe2 N2 94.19(9) 3_675 . ?
N2 Fe2 N2 94.19(9) 3_675 2_765 ?
N2 Fe2 N2 82.93(13) 4 . ?
N2 Fe2 N2 88.83(12) 4 2_765 ?
N2 Fe2 N2 88.82(12) 6_765 3_675 ?
N2 Fe2 N2 82.93(13) 3_675 5_675 ?
N2 Fe2 N2 94.19(9) 6_765 4 ?
N2 Fe2 N2 175.98(11) 3_675 4 ?
C17' Fe2 N2 94.19(9) . 2_765 ?
C12 N2 Fe2 128.16(16) . . ?
C12 N2 C16 118.3(2) . . ?
C16 N2 Fe2 113.59(17) . . ?
C12 C17' Fe2 128.16(16) . . ?
C12 C17' C16 118.3(2) . . ?
C16 C17' Fe2 113.59(17) . . ?
N2 C12 H12 119.0 . . ?
N2 C12 C13 122.0(2) . . ?
C17' C12 H12 119.0 . . ?
C17' C12 C13 122.0(2) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
N2 C16 C15 120.3(2) . . ?
N2 C16 C16 114.90(13) . 4 ?
C17' C16 C15 120.3(2) . . ?
C17' C16 C16 114.90(13) . 4 ?
C15 C16 C16 124.79(14) . 4 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C7 C6 -1.3(2) . . . . ?
Fe1 N1 C7 C8 179.07(16) . . . . ?
Fe1 N1 C11 C10 -178.66(17) . . . . ?
Fe1 C1 C2 C3 178.02(18) . . . . ?
Fe1 C1 C6 C5 -178.20(16) . . . . ?
Fe1 C1 C6 C7 2.1(2) . . . . ?
Fe1 C1' C7 C6 -1.3(2) . . . . ?
Fe1 C1' C7 C8 179.07(16) . . . . ?
Fe1 C1' C11 C10 -178.66(17) . . . . ?
Fe1 N1' C2 C3 178.02(18) . . . . ?
Fe1 N1' C6 C5 -178.20(16) . . . . ?
Fe1 N1' C6 C7 2.1(2) . . . . ?
N1 C7 C8 C9 -0.7(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C1 C6 C7 N1 -0.5(3) . . . . ?
C1 C6 C7 C8 179.1(2) . . . . ?
C1' C7 C8 C9 -0.7(3) . . . . ?
N1' C2 C3 C4 0.2(4) . . . . ?
N1' C6 C7 C1' -0.5(3) . . . . ?
N1' C6 C7 C8 179.1(2) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C2 C1 C6 C7 -179.78(18) . . . . ?
C2 N1' C6 C5 -0.1(3) . . . . ?
C2 N1' C6 C7 -179.78(18) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 N1' -0.4(3) . . . . ?
C4 C5 C6 C7 179.3(2) . . . . ?
C5 C6 C7 N1 179.8(2) . . . . ?
C5 C6 C7 C1' 179.8(2) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 N1' C2 C3 0.1(3) . . . . ?
C6 C7 C8 C9 179.8(2) . . . . ?
C7 N1 C11 C10 -1.1(3) . . . . ?
C7 C1' C11 C10 -1.1(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 N1 0.4(4) . . . . ?
C9 C10 C11 C1' 0.4(4) . . . . ?
C11 N1 C7 C6 -179.12(19) . . . . ?
C11 N1 C7 C8 1.2(3) . . . . ?
C11 C1' C7 C6 -179.12(19) . . . . ?
C11 C1' C7 C8 1.2(3) . . . . ?
Fe2 N2 C12 C13 179.06(18) . . . . ?
Fe2 N2 C16 C15 -176.71(16) . . . . ?
Fe2 N2 C16 C16 2.7(3) . . . 4 ?
Fe2 C17' C12 C13 179.06(18) . . . . ?
Fe2 C17' C16 C15 -176.71(16) . . . . ?
Fe2 C17' C16 C16 2.7(3) . . . 4 ?
N2 C12 C13 C14 -0.9(4) . . . . ?
C17' C12 C13 C14 -0.9(4) . . . . ?
C12 N2 C16 C15 3.3(3) . . . . ?
C12 N2 C16 C16 -177.3(2) . . . 4 ?
C12 C17' C16 C15 3.3(3) . . . . ?
C12 C17' C16 C16 -177.3(2) . . . 4 ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 1.9(4) . . . . ?
C14 C15 C16 N2 -3.8(3) . . . . ?
C14 C15 C16 C17' -3.8(3) . . . . ?
C14 C15 C16 C16 176.9(2) . . . 4 ?
C16 N2 C12 C13 -1.0(3) . . . . ?
C16 C17' C12 C13 -1.0(3) . . . . ?

_olex2_submission_original_sample_id neiar04
_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 1.583
_oxdiff_exptl_absorpt_empirical_full_min 0.649
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.511(2)
2 0.489(2)

####################################################################### 
# 
# 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_neisc83
_database_code_depnum_ccdc_archive 'CCDC 2374633'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_audit_creation_date             2024-07-30
_audit_creation_method           
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H33 Fe, C21 H39 Mg O6'
_chemical_formula_sum            'C48 H72 Fe Mg O6'
_chemical_formula_weight         825.21
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   12.38100(10)
_cell_length_b                   15.93360(10)
_cell_length_c                   23.8962(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4714.10(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25883
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3130
_cell_measurement_theta_min      3.3470
_shelx_estimated_absorpt_T_max   0.642
_shelx_estimated_absorpt_T_min   0.410
_exptl_absorpt_coefficient_mu    3.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38695
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         78.369
_diffrn_reflns_theta_min         3.334
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -32.00   0.50    0.23    --  -48.05 -64.00 171.00  176
  2  ω    -59.00 -33.00   0.50    0.93    --  -86.25  95.00  45.00   52
  3  ω     90.00 137.00   0.50    0.93    --  107.75  67.00 166.00   94
  4  ω     46.00  72.00   0.50    0.93    --  107.75 -64.00 171.00   52
  5  ω    142.00 178.00   0.50    0.93    --  107.75  67.00 166.00   72
  6  ω     47.00  91.00   0.50    0.93    --  107.75 -95.00 -64.00   88
  7  ω     -3.00  22.00   0.50    0.23    --  -48.05  19.00  90.00   50
  8  ω    -62.00  18.00   0.50    0.23    --  -48.05  64.00 -52.00  160
  9  ω     -4.00  24.00   0.50    0.23    --  -48.05  19.00  60.00   56
 10  ω     -4.00  21.00   0.50    0.23    --  -48.05  19.00-120.00   50
 11  ω     -4.00  21.00   0.50    0.23    --  -48.05  19.00 -60.00   50
 12  ω    142.00 168.00   0.50    0.93    --  107.75  15.00  90.00   52
 13  ω     99.00 137.00   0.50    0.93    --  107.75  15.00  90.00   76
 14  ω    100.00 175.00   0.50    0.93    --  107.75  61.00  90.00  150
 15  ω     41.00  67.00   0.50    0.93    --  107.75 -94.00 150.00   52
 16  ω     36.00 109.00   0.50    0.93    --  107.75-125.00 -60.00  146
 17  ω     70.00  96.00   0.50    0.93    --  107.75 -94.00 150.00   52
 18  ω     47.00 130.00   0.50    0.93    --  107.75 -77.00  60.00  166
 19  ω     44.00  78.00   0.50    0.93    --  107.75 -61.00-180.00   68
 20  ω     61.00 107.00   0.50    0.93    --  107.75-125.00  60.00   92
 21  ω    113.00 151.00   0.50    0.93    --  107.75  30.00-120.00   76
 22  ω     41.00  80.00   0.50    0.93    --  107.75 -61.00 -60.00   78
 23  ω     39.00  64.00   0.50    0.93    --  107.75 -61.00  30.00   50
 24  ω    109.00 148.00   0.50    0.93    --  107.75  95.00  45.00   78
 25  ω     39.00  94.00   0.50    0.93    --  107.75 -94.00-180.00  110
 26  ω     38.00  64.00   0.50    0.93    --  107.75-125.00 -90.00   52
 27  ω     38.00  73.00   0.50    0.93    --  107.75 -61.00 -30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0154606000
_diffrn_orient_matrix_UB_12      0.0887993000
_diffrn_orient_matrix_UB_13      -0.0242731000
_diffrn_orient_matrix_UB_21      0.0937601000
_diffrn_orient_matrix_UB_22      -0.0153979000
_diffrn_orient_matrix_UB_23      -0.0411181000
_diffrn_orient_matrix_UB_31      -0.0803829000
_diffrn_orient_matrix_UB_32      -0.0351134000
_diffrn_orient_matrix_UB_33      -0.0432535000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                9541
_reflns_number_total             9906
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 3965 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0090(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9906
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.053
_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)+(0.0417P)²+1.0618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14), C21(H21), C23(H23), C30(H30)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.52298(3) 0.45990(2) 0.38523(2) 0.01735(8) Uani 1 1 d . . . . .
C1 C 0.52768(17) 0.42832(14) 0.30092(8) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.52784(17) 0.49042(14) 0.25883(9) 0.0197(4) Uani 1 1 d . . . . .
C3 C 0.53978(17) 0.46960(16) 0.20226(9) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.538622 0.512896 0.174939 0.029 Uiso 1 1 calc R U . . .
C4 C 0.55329(17) 0.38687(16) 0.18528(10) 0.0240(5) Uani 1 1 d . . . . .
C5 C 0.55068(17) 0.32465(15) 0.22611(10) 0.0235(5) Uani 1 1 d . . . . .
H5 H 0.557743 0.267518 0.215351 0.028 Uiso 1 1 calc R U . . .
C6 C 0.53788(18) 0.34462(14) 0.28260(9) 0.0223(4) Uani 1 1 d . . . . .
C7 C 0.5218(2) 0.58201(14) 0.27514(9) 0.0245(4) Uani 1 1 d . . . . .
H7A H 0.466586 0.589466 0.304089 0.037 Uiso 1 1 calc R U . . .
H7B H 0.502951 0.615683 0.242247 0.037 Uiso 1 1 calc R U . . .
H7C H 0.592046 0.600222 0.289658 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5741(2) 0.36499(18) 0.12474(10) 0.0314(5) Uani 1 1 d . . . . .
H8A H 0.510016 0.337702 0.108953 0.047 Uiso 1 1 calc R U . . .
H8B H 0.635888 0.326746 0.122313 0.047 Uiso 1 1 calc R U . . .
H8C H 0.589805 0.416323 0.103673 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5377(2) 0.27413(16) 0.32538(10) 0.0337(6) Uani 1 1 d . . . . .
H9A H 0.577765 0.291873 0.358719 0.051 Uiso 1 1 calc R U . . .
H9B H 0.572185 0.224334 0.309236 0.051 Uiso 1 1 calc R U . . .
H9C H 0.463139 0.260712 0.335780 0.051 Uiso 1 1 calc R U . . .
C10 C 0.38561(17) 0.51491(13) 0.41940(9) 0.0179(4) Uani 1 1 d . . . . .
C11 C 0.38785(17) 0.59685(14) 0.44178(8) 0.0191(4) Uani 1 1 d . . . . .
C12 C 0.29614(19) 0.63329(15) 0.46612(9) 0.0231(4) Uani 1 1 d . . . . .
H12 H 0.300520 0.688467 0.481019 0.028 Uiso 1 1 calc R U . . .
C13 C 0.19905(19) 0.58998(16) 0.46879(9) 0.0246(5) Uani 1 1 d . . . . .
C14 C 0.19452(18) 0.50960(15) 0.44636(9) 0.0233(4) Uani 1 1 d . . . . .
H14 H 0.128389 0.479393 0.447356 0.028 Uiso 1 1 calc R U . . .
C15 C 0.28577(18) 0.47244(14) 0.42235(9) 0.0207(4) Uani 1 1 d . . . . .
C16 C 0.49066(19) 0.64826(14) 0.43847(10) 0.0253(5) Uani 1 1 d . . . . .
H16A H 0.551957 0.613954 0.450727 0.038 Uiso 1 1 calc R U . . .
H16B H 0.484179 0.697548 0.462768 0.038 Uiso 1 1 calc R U . . .
H16C H 0.502331 0.666506 0.399775 0.038 Uiso 1 1 calc R U . . .
C17 C 0.0997(2) 0.6297(2) 0.49447(11) 0.0348(6) Uani 1 1 d . . . . .
H17A H 0.120946 0.678880 0.516492 0.052 Uiso 1 1 calc R U . . .
H17B H 0.063674 0.588910 0.518854 0.052 Uiso 1 1 calc R U . . .
H17C H 0.050004 0.647026 0.464695 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2755(2) 0.38441(15) 0.39878(10) 0.0272(5) Uani 1 1 d . . . . .
H18A H 0.304796 0.383132 0.360680 0.041 Uiso 1 1 calc R U . . .
H18B H 0.199241 0.368064 0.398004 0.041 Uiso 1 1 calc R U . . .
H18C H 0.315945 0.345170 0.422413 0.041 Uiso 1 1 calc R U . . .
C19 C 0.65798(17) 0.43744(13) 0.43481(9) 0.0184(4) Uani 1 1 d . . . . .
C20 C 0.75697(18) 0.47986(14) 0.42685(9) 0.0211(4) Uani 1 1 d . . . . .
C21 C 0.84617(18) 0.46447(16) 0.46099(9) 0.0235(4) Uani 1 1 d . . . . .
H21 H 0.911376 0.494316 0.454443 0.028 Uiso 1 1 calc R U . . .
C22 C 0.84184(19) 0.40637(15) 0.50446(10) 0.0245(5) Uani 1 1 d . . . . .
C23 C 0.74593(19) 0.36311(14) 0.51257(9) 0.0227(4) Uani 1 1 d . . . . .
H23 H 0.741438 0.322453 0.541556 0.027 Uiso 1 1 calc R U . . .
C24 C 0.65530(18) 0.37833(14) 0.47870(9) 0.0202(4) Uani 1 1 d . . . . .
C25 C 0.76732(19) 0.54449(16) 0.38074(10) 0.0281(5) Uani 1 1 d . . . . .
H25A H 0.743754 0.519868 0.345196 0.042 Uiso 1 1 calc R U . . .
H25B H 0.842847 0.562271 0.377594 0.042 Uiso 1 1 calc R U . . .
H25C H 0.722053 0.593173 0.389575 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9389(2) 0.39148(18) 0.54149(12) 0.0352(6) Uani 1 1 d . . . . .
H26A H 1.001780 0.378222 0.518208 0.053 Uiso 1 1 calc R U . . .
H26B H 0.924148 0.344445 0.566786 0.053 Uiso 1 1 calc R U . . .
H26C H 0.953673 0.442101 0.563479 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5535(2) 0.32878(15) 0.48997(10) 0.0259(5) Uani 1 1 d . . . . .
H27A H 0.491507 0.366963 0.490982 0.039 Uiso 1 1 calc R U . . .
H27B H 0.560006 0.299961 0.526046 0.039 Uiso 1 1 calc R U . . .
H27C H 0.543064 0.287270 0.460195 0.039 Uiso 1 1 calc R U . . .
Mg1 Mg 0.42108(5) 0.50211(4) 0.68015(3) 0.01624(14) Uani 1 1 d . . . . .
O1 O 0.50971(12) 0.57980(10) 0.72816(6) 0.0206(3) Uani 1 1 d . . . . .
O2 O 0.54639(12) 0.42271(10) 0.67777(6) 0.0212(3) Uani 1 1 d . . . . .
O3 O 0.47179(12) 0.55975(9) 0.60536(6) 0.0189(3) Uani 1 1 d . . . . .
O4 O 0.33159(14) 0.41456(10) 0.63357(7) 0.0246(3) Uani 1 1 d . . . . .
O5 O 0.29340(12) 0.58774(11) 0.68073(6) 0.0231(3) Uani 1 1 d . . . . .
O6 O 0.36073(12) 0.44842(11) 0.75406(6) 0.0246(3) Uani 1 1 d . . . . .
C28 C 0.6525(2) 0.63723(17) 0.78110(12) 0.0322(5) Uani 1 1 d . . . . .
H28A H 0.627954 0.692729 0.768819 0.048 Uiso 1 1 calc R U . . .
H28B H 0.731588 0.635247 0.780346 0.048 Uiso 1 1 calc R U . . .
H28C H 0.627007 0.626715 0.819290 0.048 Uiso 1 1 calc R U . . .
C29 C 0.60789(17) 0.57129(14) 0.74253(9) 0.0207(4) Uani 1 1 d . . . . .
C30 C 0.67553(17) 0.50542(16) 0.72556(9) 0.0230(4) Uani 1 1 d . . . . .
H30 H 0.749188 0.507868 0.736572 0.028 Uiso 1 1 calc R U . . .
C31 C 0.64273(17) 0.43642(15) 0.69366(9) 0.0214(4) Uani 1 1 d . . . . .
C32 C 0.7258(2) 0.37340(17) 0.67465(10) 0.0304(5) Uani 1 1 d . . . . .
H32A H 0.696202 0.316608 0.678358 0.046 Uiso 1 1 calc R U . . .
H32B H 0.790719 0.378588 0.697824 0.046 Uiso 1 1 calc R U . . .
H32C H 0.744323 0.384009 0.635421 0.046 Uiso 1 1 calc R U . . .
C33 C 0.50012(18) 0.64734(13) 0.60216(9) 0.0224(4) Uani 1 1 d . . . . .
H33A H 0.479260 0.676985 0.636927 0.027 Uiso 1 1 calc R U . . .
H33B H 0.463651 0.674532 0.570053 0.027 Uiso 1 1 calc R U . . .
C34 C 0.6229(2) 0.64854(16) 0.59444(11) 0.0293(5) Uani 1 1 d . . . . .
H34A H 0.659972 0.656563 0.630759 0.035 Uiso 1 1 calc R U . . .
H34B H 0.644832 0.694052 0.568636 0.035 Uiso 1 1 calc R U . . .
C35 C 0.64955(19) 0.56190(15) 0.56946(10) 0.0252(5) Uani 1 1 d . . . . .
H35A H 0.682989 0.567758 0.532027 0.030 Uiso 1 1 calc R U . . .
H35B H 0.699586 0.530565 0.594110 0.030 Uiso 1 1 calc R U . . .
C36 C 0.54082(17) 0.51731(14) 0.56538(9) 0.0210(4) Uani 1 1 d . . . . .
H36A H 0.510929 0.521987 0.527083 0.025 Uiso 1 1 calc R U . . .
H36B H 0.548280 0.457150 0.575002 0.025 Uiso 1 1 calc R U . . .
C37 C 0.3381(2) 0.32623(16) 0.64736(11) 0.0334(6) Uani 1 1 d . . . . .
H37A H 0.283321 0.311344 0.675863 0.040 Uiso 1 1 calc R U . . .
H37B H 0.410566 0.312189 0.662157 0.040 Uiso 1 1 calc R U . . .
C38 C 0.3172(2) 0.28036(16) 0.59408(11) 0.0306(5) Uani 1 1 d . . . . .
H38A H 0.284813 0.224602 0.601302 0.037 Uiso 1 1 calc R U . . .
H38B H 0.384547 0.273056 0.572266 0.037 Uiso 1 1 calc R U . . .
C39 C 0.2390(2) 0.33716(17) 0.56413(11) 0.0344(6) Uani 1 1 d . . . . .
H39A H 0.163828 0.325672 0.575938 0.041 Uiso 1 1 calc R U . . .
H39B H 0.244467 0.329983 0.523070 0.041 Uiso 1 1 calc R U . . .
C40 C 0.2735(2) 0.42432(16) 0.58140(10) 0.0277(5) Uani 1 1 d . . . . .
H40A H 0.320731 0.449599 0.552529 0.033 Uiso 1 1 calc R U . . .
H40B H 0.209680 0.460904 0.586664 0.033 Uiso 1 1 calc R U . . .
C41 C 0.23119(18) 0.62144(15) 0.63499(10) 0.0244(5) Uani 1 1 d . . . . .
H41A H 0.158993 0.594842 0.633390 0.029 Uiso 1 1 calc R U . . .
H41B H 0.268551 0.611780 0.598936 0.029 Uiso 1 1 calc R U . . .
C42 C 0.2211(2) 0.71563(17) 0.64693(12) 0.0341(6) Uani 1 1 d . . . . .
H42A H 0.270765 0.748299 0.622878 0.041 Uiso 1 1 calc R U . . .
H42B H 0.146236 0.735223 0.640363 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2518(2) 0.72459(19) 0.70864(13) 0.0404(6) Uani 1 1 d . . . . .
H43A H 0.321744 0.754037 0.712719 0.049 Uiso 1 1 calc R U . . .
H43B H 0.195696 0.756045 0.729434 0.049 Uiso 1 1 calc R U . . .
C44 C 0.2598(2) 0.63479(18) 0.72965(11) 0.0316(5) Uani 1 1 d . . . . .
H44A H 0.313788 0.630052 0.760044 0.038 Uiso 1 1 calc R U . . .
H44B H 0.189081 0.614690 0.743613 0.038 Uiso 1 1 calc R U . . .
C45 C 0.25269(19) 0.42714(18) 0.77180(11) 0.0300(5) Uani 1 1 d . . . . .
H45A H 0.206254 0.414533 0.739137 0.036 Uiso 1 1 calc R U . . .
H45B H 0.219989 0.473873 0.793214 0.036 Uiso 1 1 calc R U . . .
C46 C 0.2661(2) 0.34942(16) 0.80881(11) 0.0281(5) Uani 1 1 d . . . . .
H46A H 0.243742 0.298101 0.788516 0.034 Uiso 1 1 calc R U . . .
H46B H 0.222307 0.354552 0.843311 0.034 Uiso 1 1 calc R U . . .
C47 C 0.3872(2) 0.34661(16) 0.82281(11) 0.0286(5) Uani 1 1 d . . . . .
H47A H 0.398790 0.341280 0.863649 0.034 Uiso 1 1 calc R U . . .
H47B H 0.423020 0.299089 0.803636 0.034 Uiso 1 1 calc R U . . .
C48 C 0.42937(19) 0.42987(16) 0.80136(9) 0.0261(5) Uani 1 1 d . . . . .
H48A H 0.423245 0.473956 0.830381 0.031 Uiso 1 1 calc R U . . .
H48B H 0.505850 0.425105 0.789686 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.077(2) . ?
Fe1 C10 2.080(2) . ?
Fe1 C19 2.080(2) . ?
C1 C2 1.411(3) . ?
C1 C6 1.409(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.512(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 C5 1.391(4) . ?
C4 C8 1.510(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(3) . ?
C6 C9 1.519(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.411(3) . ?
C10 C15 1.411(3) . ?
C11 C12 1.402(3) . ?
C11 C16 1.516(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C13 C14 1.390(4) . ?
C13 C17 1.514(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(3) . ?
C15 C18 1.517(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.412(3) . ?
C19 C24 1.410(3) . ?
C20 C21 1.395(3) . ?
C20 C25 1.514(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(3) . ?
C22 C23 1.387(4) . ?
C22 C26 1.511(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.405(3) . ?
C24 C27 1.511(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Mg1 O1 2.0131(16) . ?
Mg1 O2 2.0028(16) . ?
Mg1 O3 2.1053(16) . ?
Mg1 O4 2.1006(17) . ?
Mg1 O5 2.0882(16) . ?
Mg1 O6 2.0998(17) . ?
O1 C29 1.270(3) . ?
O2 C31 1.271(3) . ?
O3 C33 1.441(2) . ?
O3 C36 1.449(2) . ?
O4 C37 1.448(3) . ?
O4 C40 1.447(3) . ?
O5 C41 1.441(3) . ?
O5 C44 1.450(3) . ?
O6 C45 1.444(3) . ?
O6 C48 1.445(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.503(3) . ?
C29 C30 1.403(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(3) . ?
C31 C32 1.507(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.531(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.540(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.525(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.491(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.506(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.510(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.533(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.530(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.520(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.531(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.537(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.515(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C10 120.37(8) . . ?
C1 Fe1 C19 119.22(8) . . ?
C19 Fe1 C10 120.40(8) . . ?
C2 C1 Fe1 121.44(16) . . ?
C6 C1 Fe1 122.21(16) . . ?
C6 C1 C2 116.23(19) . . ?
C1 C2 C7 119.52(19) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 C7 118.9(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 117.9(2) . . ?
C3 C4 C8 121.3(2) . . ?
C5 C4 C8 120.8(2) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C9 119.4(2) . . ?
C5 C6 C1 121.8(2) . . ?
C5 C6 C9 118.8(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Fe1 121.50(16) . . ?
C15 C10 Fe1 122.26(16) . . ?
C15 C10 C11 116.23(19) . . ?
C10 C11 C16 119.78(19) . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 C16 118.6(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(2) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 118.4(2) . . ?
C12 C13 C17 121.0(2) . . ?
C14 C13 C17 120.6(2) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(2) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C18 119.9(2) . . ?
C14 C15 C10 121.7(2) . . ?
C14 C15 C18 118.4(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Fe1 122.56(16) . . ?
C24 C19 Fe1 121.31(16) . . ?
C24 C19 C20 116.12(19) . . ?
C19 C20 C25 119.8(2) . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 C25 118.6(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C26 120.7(2) . . ?
C23 C22 C21 117.9(2) . . ?
C23 C22 C26 121.4(2) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C27 120.1(2) . . ?
C23 C24 C19 121.7(2) . . ?
C23 C24 C27 118.2(2) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 Mg1 O3 93.03(7) . . ?
O1 Mg1 O4 176.23(7) . . ?
O1 Mg1 O5 90.41(7) . . ?
O1 Mg1 O6 88.01(7) . . ?
O2 Mg1 O1 88.99(7) . . ?
O2 Mg1 O3 91.17(7) . . ?
O2 Mg1 O4 88.51(7) . . ?
O2 Mg1 O5 177.97(8) . . ?
O2 Mg1 O6 92.42(7) . . ?
O4 Mg1 O3 89.84(6) . . ?
O5 Mg1 O3 86.92(7) . . ?
O5 Mg1 O4 92.18(7) . . ?
O5 Mg1 O6 89.50(7) . . ?
O6 Mg1 O3 176.28(7) . . ?
O6 Mg1 O4 89.28(7) . . ?
C29 O1 Mg1 127.59(15) . . ?
C31 O2 Mg1 127.60(15) . . ?
C33 O3 Mg1 122.70(12) . . ?
C33 O3 C36 105.87(15) . . ?
C36 O3 Mg1 122.13(12) . . ?
C37 O4 Mg1 119.71(13) . . ?
C40 O4 Mg1 130.32(14) . . ?
C40 O4 C37 109.16(17) . . ?
C41 O5 Mg1 130.03(14) . . ?
C41 O5 C44 105.40(17) . . ?
C44 O5 Mg1 124.09(14) . . ?
C45 O6 Mg1 132.26(14) . . ?
C45 O6 C48 105.50(17) . . ?
C48 O6 Mg1 122.14(13) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
O1 C29 C28 116.3(2) . . ?
O1 C29 C30 125.0(2) . . ?
C30 C29 C28 118.8(2) . . ?
C29 C30 H30 117.5 . . ?
C31 C30 C29 124.9(2) . . ?
C31 C30 H30 117.5 . . ?
O2 C31 C30 124.8(2) . . ?
O2 C31 C32 115.8(2) . . ?
C30 C31 C32 119.3(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 H33A 110.7 . . ?
O3 C33 H33B 110.7 . . ?
O3 C33 C34 105.07(17) . . ?
H33A C33 H33B 108.8 . . ?
C34 C33 H33A 110.7 . . ?
C34 C33 H33B 110.7 . . ?
C33 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
C33 C34 C35 104.38(19) . . ?
H34A C34 H34B 108.9 . . ?
C35 C34 H34A 110.9 . . ?
C35 C34 H34B 110.9 . . ?
C34 C35 H35A 110.8 . . ?
C34 C35 H35B 110.8 . . ?
H35A C35 H35B 108.9 . . ?
C36 C35 C34 104.67(18) . . ?
C36 C35 H35A 110.8 . . ?
C36 C35 H35B 110.8 . . ?
O3 C36 C35 105.13(17) . . ?
O3 C36 H36A 110.7 . . ?
O3 C36 H36B 110.7 . . ?
C35 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
O4 C37 H37A 110.6 . . ?
O4 C37 H37B 110.6 . . ?
O4 C37 C38 105.8(2) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
C37 C38 H38A 111.2 . . ?
C37 C38 H38B 111.2 . . ?
C37 C38 C39 102.9(2) . . ?
H38A C38 H38B 109.1 . . ?
C39 C38 H38A 111.2 . . ?
C39 C38 H38B 111.2 . . ?
C38 C39 H39A 111.0 . . ?
C38 C39 H39B 111.0 . . ?
C38 C39 C40 103.9(2) . . ?
H39A C39 H39B 109.0 . . ?
C40 C39 H39A 111.0 . . ?
C40 C39 H39B 111.0 . . ?
O4 C40 C39 106.08(19) . . ?
O4 C40 H40A 110.5 . . ?
O4 C40 H40B 110.5 . . ?
C39 C40 H40A 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
O5 C41 H41A 110.6 . . ?
O5 C41 H41B 110.6 . . ?
O5 C41 C42 105.52(19) . . ?
H41A C41 H41B 108.8 . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C43 C42 C41 104.5(2) . . ?
C43 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
C42 C43 H43A 110.9 . . ?
C42 C43 H43B 110.9 . . ?
H43A C43 H43B 108.9 . . ?
C44 C43 C42 104.3(2) . . ?
C44 C43 H43A 110.9 . . ?
C44 C43 H43B 110.9 . . ?
O5 C44 C43 103.8(2) . . ?
O5 C44 H44A 111.0 . . ?
O5 C44 H44B 111.0 . . ?
C43 C44 H44A 111.0 . . ?
C43 C44 H44B 111.0 . . ?
H44A C44 H44B 109.0 . . ?
O6 C45 H45A 110.7 . . ?
O6 C45 H45B 110.7 . . ?
O6 C45 C46 105.03(19) . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 H45A 110.7 . . ?
C46 C45 H45B 110.7 . . ?
C45 C46 H46A 110.8 . . ?
C45 C46 H46B 110.8 . . ?
C45 C46 C47 104.77(19) . . ?
H46A C46 H46B 108.9 . . ?
C47 C46 H46A 110.8 . . ?
C47 C46 H46B 110.8 . . ?
C46 C47 H47A 111.0 . . ?
C46 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C48 C47 C46 103.7(2) . . ?
C48 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
O6 C48 C47 103.95(19) . . ?
O6 C48 H48A 111.0 . . ?
O6 C48 H48B 111.0 . . ?
C47 C48 H48A 111.0 . . ?
C47 C48 H48B 111.0 . . ?
H48A C48 H48B 109.0 . . ?

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 C1 C2 C3 174.77(16) . . . . ?
Fe1 C1 C2 C7 -1.5(3) . . . . ?
Fe1 C1 C6 C5 -174.17(16) . . . . ?
Fe1 C1 C6 C9 4.3(3) . . . . ?
Fe1 C10 C11 C12 -178.34(16) . . . . ?
Fe1 C10 C11 C16 3.1(3) . . . . ?
Fe1 C10 C15 C14 178.80(16) . . . . ?
Fe1 C10 C15 C18 -1.6(3) . . . . ?
Fe1 C19 C20 C21 179.29(16) . . . . ?
Fe1 C19 C20 C25 0.0(3) . . . . ?
Fe1 C19 C24 C23 -179.65(16) . . . . ?
Fe1 C19 C24 C27 1.0(3) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C1 C6 C5 1.9(3) . . . . ?
C2 C1 C6 C9 -179.6(2) . . . . ?
C2 C3 C4 C5 2.3(3) . . . . ?
C2 C3 C4 C8 -175.6(2) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C9 -178.9(2) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
C6 C1 C2 C7 -177.5(2) . . . . ?
C7 C2 C3 C4 175.5(2) . . . . ?
C8 C4 C5 C6 176.2(2) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C10 C15 C14 -0.3(3) . . . . ?
C11 C10 C15 C18 179.37(19) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C11 C12 C13 C17 -179.3(2) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
C13 C14 C15 C10 -0.6(3) . . . . ?
C13 C14 C15 C18 179.8(2) . . . . ?
C15 C10 C11 C12 0.7(3) . . . . ?
C15 C10 C11 C16 -177.77(19) . . . . ?
C16 C11 C12 C13 178.1(2) . . . . ?
C17 C13 C14 C15 179.8(2) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C19 C24 C23 0.3(3) . . . . ?
C20 C19 C24 C27 -179.08(19) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C20 C21 C22 C26 -179.1(2) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C22 C23 C24 C19 0.6(3) . . . . ?
C22 C23 C24 C27 180.0(2) . . . . ?
C24 C19 C20 C21 -0.7(3) . . . . ?
C24 C19 C20 C25 -179.9(2) . . . . ?
C25 C20 C21 C22 179.4(2) . . . . ?
C26 C22 C23 C24 178.8(2) . . . . ?
Mg1 O1 C29 C28 -177.18(16) . . . . ?
Mg1 O1 C29 C30 2.2(3) . . . . ?
Mg1 O2 C31 C30 12.4(3) . . . . ?
Mg1 O2 C31 C32 -166.02(15) . . . . ?
Mg1 O3 C33 C34 108.90(17) . . . . ?
Mg1 O3 C36 C35 -109.55(17) . . . . ?
Mg1 O4 C37 C38 -151.53(17) . . . . ?
Mg1 O4 C40 C39 171.88(17) . . . . ?
Mg1 O5 C41 C42 -136.01(18) . . . . ?
Mg1 O5 C44 C43 131.08(18) . . . . ?
Mg1 O6 C45 C46 147.45(17) . . . . ?
Mg1 O6 C48 C47 -140.68(16) . . . . ?
O1 C29 C30 C31 -4.8(4) . . . . ?
O3 C33 C34 C35 23.2(2) . . . . ?
O4 C37 C38 C39 -32.8(3) . . . . ?
O5 C41 C42 C43 -16.1(3) . . . . ?
O6 C45 C46 C47 15.6(3) . . . . ?
C28 C29 C30 C31 174.5(2) . . . . ?
C29 C30 C31 O2 -3.0(4) . . . . ?
C29 C30 C31 C32 175.4(2) . . . . ?
C33 O3 C36 C35 37.8(2) . . . . ?
C33 C34 C35 C36 -0.7(2) . . . . ?
C34 C35 C36 O3 -21.9(2) . . . . ?
C36 O3 C33 C34 -38.2(2) . . . . ?
C37 O4 C40 C39 2.5(3) . . . . ?
C37 C38 C39 C40 33.7(3) . . . . ?
C38 C39 C40 O4 -22.8(3) . . . . ?
C40 O4 C37 C38 19.2(3) . . . . ?
C41 O5 C44 C43 -41.6(2) . . . . ?
C41 C42 C43 C44 -8.6(3) . . . . ?
C42 C43 C44 O5 30.2(3) . . . . ?
C44 O5 C41 C42 36.1(2) . . . . ?
C45 O6 C48 C47 42.6(2) . . . . ?
C45 C46 C47 C48 9.3(3) . . . . ?
C46 C47 C48 O6 -31.1(2) . . . . ?
C48 O6 C45 C46 -36.3(2) . . . . ?

_olex2_submission_original_sample_id neisc83
_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 2.591
_oxdiff_exptl_absorpt_empirical_full_min 0.600
