# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2212311'
loop_
_audit_author_name
_audit_author_address
'Dylan Rogers'
;University of Washington
United States of America
;
_audit_update_record             
;
2022-10-11 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;

_audit_creation_date             2022-05-09T13:57:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H31 Fe N3 S2, C H4 O'
_chemical_formula_sum            'C17 H35 Fe N3 O S2'
_chemical_formula_weight         417.45
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   19.3307(8)
_cell_length_b                   12.1908(5)
_cell_length_c                   9.1228(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2149.85(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      28.24
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2012/1 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.973

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.002994
_diffrn_orient_matrix_ub_12      -0.068519
_diffrn_orient_matrix_ub_13      0.028397
_diffrn_orient_matrix_ub_21      0.000198
_diffrn_orient_matrix_ub_22      0.045056
_diffrn_orient_matrix_ub_23      0.043235
_diffrn_orient_matrix_ub_31      -0.109574
_diffrn_orient_matrix_ub_32      0.001967
_diffrn_orient_matrix_ub_33      -0.000709
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_number            20760
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         28.581
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_coverage         0.87
_reflns_number_total             5450
_reflns_number_gt                4909
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2014/7
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+0.2412P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5450
_refine_ls_number_parameters     225
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0574
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2103 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(6)
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.054

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.37750(2) 0.30221(3) 0.45211(4) 0.01160(8) Uani 1 1 d . . . . .
S1 S 0.47629(4) 0.25294(6) 0.58433(8) 0.01798(14) Uani 1 1 d . . . . .
S2 S 0.28095(3) 0.37906(5) 0.56042(7) 0.01559(14) Uani 1 1 d . . . . .
C3 C 0.51305(16) 0.0429(2) 0.6602(3) 0.0246(7) Uani 1 1 d . . . . .
H3A H 0.5003 -0.0259 0.7088 0.037 Uiso 1 1 calc R U . . .
H3B H 0.5491 0.08 0.7173 0.037 Uiso 1 1 calc R U . . .
H3C H 0.5305 0.0271 0.5616 0.037 Uiso 1 1 calc R U . . .
C2 C 0.41624(15) 0.1310(3) 0.8013(3) 0.0228(6) Uani 1 1 d . . . . .
H2A H 0.3783 0.1841 0.7955 0.034 Uiso 1 1 calc R U . . .
H2B H 0.4512 0.1574 0.8707 0.034 Uiso 1 1 calc R U . . .
H2C H 0.3982 0.0601 0.8349 0.034 Uiso 1 1 calc R U . . .
C16 C 0.26046(16) 0.5953(2) 0.6249(3) 0.0236(7) Uani 1 1 d . . . . .
H16A H 0.2792 0.6655 0.6589 0.035 Uiso 1 1 calc R U . . .
H16B H 0.2264 0.5683 0.6959 0.035 Uiso 1 1 calc R U . . .
H16C H 0.2381 0.6055 0.5295 0.035 Uiso 1 1 calc R U . . .
N2 N 0.36533(11) 0.29963(18) 0.2174(2) 0.0134(5) Uani 1 1 d . . . . .
H2 H 0.3263 0.3516 0.1983 0.016 Uiso 1 1 calc R U . . .
N3 N 0.40301(11) 0.47257(18) 0.4216(2) 0.0138(5) Uani 1 1 d . . . . .
C8 C 0.34141(15) 0.1944(2) 0.1551(3) 0.0164(6) Uani 1 1 d . . . . .
H8A H 0.3804 0.1419 0.1519 0.02 Uiso 1 1 calc R U . . .
H8B H 0.325 0.2062 0.0536 0.02 Uiso 1 1 calc R U . . .
C7 C 0.28308(14) 0.1469(2) 0.2473(3) 0.0178(6) Uani 1 1 d . . . . .
H7A H 0.2567 0.2078 0.2924 0.021 Uiso 1 1 calc R U . . .
H7B H 0.2511 0.1058 0.1826 0.021 Uiso 1 1 calc R U . . .
C6 C 0.30844(14) 0.0713(2) 0.3670(3) 0.0174(6) Uani 1 1 d . . . . .
H6A H 0.2689 0.0489 0.4292 0.021 Uiso 1 1 calc R U . . .
H6B H 0.3284 0.0043 0.3224 0.021 Uiso 1 1 calc R U . . .
C4 C 0.39442(15) 0.0662(2) 0.5511(3) 0.0166(5) Uani 1 1 d . . . . .
C5 C 0.38045(16) -0.0543(2) 0.5702(3) 0.0266(7) Uani 1 1 d . . . . .
H5A H 0.3304 -0.0673 0.5676 0.04 Uiso 1 1 calc R U . . .
H5B H 0.399 -0.0787 0.6647 0.04 Uiso 1 1 calc R U . . .
H5C H 0.4028 -0.0953 0.4908 0.04 Uiso 1 1 calc R U . . .
C1 C 0.44920(15) 0.1172(2) 0.6492(3) 0.0169(6) Uani 1 1 d . . . . .
C9 C 0.42386(15) 0.3450(2) 0.1316(3) 0.0193(6) Uani 1 1 d . . . . .
H9A H 0.4144 0.3346 0.0259 0.023 Uiso 1 1 calc R U . . .
H9B H 0.4664 0.3035 0.1558 0.023 Uiso 1 1 calc R U . . .
C10 C 0.43624(15) 0.4657(2) 0.1610(3) 0.0196(6) Uani 1 1 d . . . . .
H10A H 0.3931 0.5062 0.1386 0.024 Uiso 1 1 calc R U . . .
H10B H 0.4723 0.4921 0.0924 0.024 Uiso 1 1 calc R U . . .
C11 C 0.45840(14) 0.4942(2) 0.3157(3) 0.0188(6) Uani 1 1 d . . . . .
H11A H 0.4997 0.4505 0.3421 0.023 Uiso 1 1 calc R U . . .
H11B H 0.4713 0.5728 0.3201 0.023 Uiso 1 1 calc R U . . .
C12 C 0.37324(14) 0.5469(2) 0.4970(3) 0.0147(5) Uani 1 1 d . . . . .
C13 C 0.38921(17) 0.6679(2) 0.4895(3) 0.0265(7) Uani 1 1 d . . . . .
H13A H 0.4328 0.679 0.4367 0.04 Uiso 1 1 calc R U . . .
H13B H 0.3934 0.6973 0.589 0.04 Uiso 1 1 calc R U . . .
H13C H 0.3518 0.7059 0.4379 0.04 Uiso 1 1 calc R U . . .
C14 C 0.31914(14) 0.5119(2) 0.6101(3) 0.0154(6) Uani 1 1 d . . . . .
C15 C 0.35672(15) 0.5006(2) 0.7583(3) 0.0197(6) Uani 1 1 d . . . . .
H15A H 0.3765 0.5716 0.7862 0.029 Uiso 1 1 calc R U . . .
H15B H 0.3938 0.4462 0.7495 0.029 Uiso 1 1 calc R U . . .
H15C H 0.3237 0.4769 0.8334 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6536(2) 0.1817(3) 0.4486(6) 0.0580(11) Uani 1 1 d . . . . .
H18A H 0.6519 0.2305 0.5339 0.087 Uiso 1 1 calc R U . . .
H18B H 0.6957 0.1968 0.3921 0.087 Uiso 1 1 calc R U . . .
H18C H 0.654 0.1052 0.4815 0.087 Uiso 1 1 calc R U . . .
O1 O 0.59545(16) 0.2000(2) 0.3601(3) 0.0493(7) Uani 1 1 d . . . . .
H1 H 0.5603 0.2078 0.4134 0.074 Uiso 1 1 calc R U . . .
N1 N 0.36118(11) 0.12531(16) 0.4584(3) 0.0142(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N3 2.153(2) . ?
Fe1 N2 2.154(2) . ?
Fe1 N1 2.1802(19) . ?
Fe1 S2 2.3103(7) . ?
Fe1 S1 2.3372(8) . ?
S1 C1 1.833(3) . ?
S2 C14 1.837(3) . ?
C3 C1 1.534(4) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C2 C1 1.536(4) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C16 C14 1.529(4) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
N2 C8 1.477(3) . ?
N2 C9 1.483(3) . ?
N2 H2 1 . ?
N3 C12 1.275(3) . ?
N3 C11 1.466(3) . ?
C8 C7 1.522(4) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C7 C6 1.510(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C6 N1 1.473(3) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C4 N1 1.283(3) . ?
C4 C5 1.503(4) . ?
C4 C1 1.520(4) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C9 C10 1.515(4) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.515(4) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.508(4) . ?
C12 C14 1.530(4) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C15 1.541(4) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C18 O1 1.401(5) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
O1 H1 0.84 . ?

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
N3 Fe1 N2 84.87(8) . . ?
N3 Fe1 N1 172.24(8) . . ?
N2 Fe1 N1 89.77(8) . . ?
N3 Fe1 S2 81.33(6) . . ?
N2 Fe1 S2 110.05(6) . . ?
N1 Fe1 S2 105.83(6) . . ?
N3 Fe1 S1 97.32(6) . . ?
N2 Fe1 S1 126.76(6) . . ?
N1 Fe1 S1 81.40(6) . . ?
S2 Fe1 S1 122.93(3) . . ?
C1 S1 Fe1 99.51(9) . . ?
C14 S2 Fe1 97.95(9) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 N2 C9 111.1(2) . . ?
C8 N2 Fe1 115.43(16) . . ?
C9 N2 Fe1 115.86(16) . . ?
C8 N2 H2 104.3 . . ?
C9 N2 H2 104.3 . . ?
Fe1 N2 H2 104.3 . . ?
C12 N3 C11 123.8(2) . . ?
C12 N3 Fe1 120.83(18) . . ?
C11 N3 Fe1 115.25(17) . . ?
N2 C8 C7 110.5(2) . . ?
N2 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C6 C7 C8 113.0(2) . . ?
C6 C7 H7A 109 . . ?
C8 C7 H7A 109 . . ?
C6 C7 H7B 109 . . ?
C8 C7 H7B 109 . . ?
H7A C7 H7B 107.8 . . ?
N1 C6 C7 111.2(2) . . ?
N1 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108 . . ?
N1 C4 C5 122.4(2) . . ?
N1 C4 C1 120.4(2) . . ?
C5 C4 C1 117.2(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C1 C3 110.9(2) . . ?
C4 C1 C2 106.7(2) . . ?
C3 C1 C2 109.8(2) . . ?
C4 C1 S1 112.23(18) . . ?
C3 C1 S1 108.9(2) . . ?
C2 C1 S1 108.17(19) . . ?
N2 C9 C10 112.9(2) . . ?
N2 C9 H9A 109 . . ?
C10 C9 H9A 109 . . ?
N2 C9 H9B 109 . . ?
C10 C9 H9B 109 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C11 115.6(2) . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
N3 C11 C10 111.5(2) . . ?
N3 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108 . . ?
N3 C12 C13 125.3(2) . . ?
N3 C12 C14 118.3(2) . . ?
C13 C12 C14 116.3(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C12 112.4(2) . . ?
C16 C14 C15 109.4(2) . . ?
C12 C14 C15 107.1(2) . . ?
C16 C14 S2 108.03(19) . . ?
C12 C14 S2 110.74(18) . . ?
C15 C14 S2 109.10(18) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C18 O1 H1 109.5 . . ?
C4 N1 C6 117.9(2) . . ?
C4 N1 Fe1 120.06(18) . . ?
C6 N1 Fe1 121.85(16) . . ?


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# END of CIF
