# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_zh02
_database_code_depnum_ccdc_archive 'CCDC 1946395'
loop_
_audit_author_name
_audit_author_address
'Navamoney Arulsamy'
;University of Wyoming
United States of America
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_zh02                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: The tiny crystals of the compound diffracted poorly. Several 
iterations of data collection parameters were performed and unfortunately, 
we have missed several of the low theta FCF reflections. Otherwise,
the structure is well refined 
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H46 Fe N2 O2'
_chemical_formula_weight         690.68

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 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.700(2)
_cell_length_b                   10.2249(12)
_cell_length_c                   20.534(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.099(2)
_cell_angle_gamma                90
_cell_volume                     3646.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.29

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.453
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7082
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31119
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.217
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9038
_reflns_number_gt                4899
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+0.7628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9038
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.25266(2) 0.63557(4) 0.43904(2) 0.02997(13) Uani 1 1 d . . . . .
O1 O 0.27635(11) 0.63947(19) 0.35477(9) 0.0334(5) Uani 1 1 d . . . . .
O2 O 0.23763(11) 0.55735(18) 0.51761(9) 0.0319(5) Uani 1 1 d . . . . .
N1 N 0.16163(16) 0.7874(3) 0.43038(13) 0.0501(8) Uani 1 1 d . . . . .
N2 N 0.32830(17) 0.8051(3) 0.47758(12) 0.0440(7) Uani 1 1 d . . . . .
C1 C 0.0950(2) 0.7465(4) 0.45938(19) 0.0646(12) Uani 1 1 d . . . . .
H1A H 0.0674 0.6758 0.4326 0.097 Uiso 1 1 calc R U . . .
H1B H 0.0603 0.8211 0.4598 0.097 Uiso 1 1 calc R U . . .
H1C H 0.1132 0.7156 0.5049 0.097 Uiso 1 1 calc R U . . .
C2 C 0.1351(2) 0.8255(5) 0.36123(18) 0.0812(15) Uani 1 1 d . . . . .
H2A H 0.1796 0.8428 0.3406 0.122 Uiso 1 1 calc R U . . .
H2B H 0.1036 0.9047 0.3593 0.122 Uiso 1 1 calc R U . . .
H2C H 0.1043 0.7546 0.3373 0.122 Uiso 1 1 calc R U . . .
C3 C 0.2021(3) 0.8996(4) 0.4707(2) 0.0742(13) Uani 1 1 d . . . . .
H3A H 0.1715 0.9804 0.4598 0.089 Uiso 1 1 calc R U . . .
H3B H 0.2052 0.8811 0.5185 0.089 Uiso 1 1 calc R U . . .
C4 C 0.2808(2) 0.9211(4) 0.4581(2) 0.0631(11) Uani 1 1 d . . . . .
H4A H 0.2783 0.9394 0.4104 0.076 Uiso 1 1 calc R U . . .
H4B H 0.3042 0.9978 0.4838 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3974(2) 0.8137(4) 0.44681(18) 0.0622(11) Uani 1 1 d . . . . .
H5A H 0.4295 0.7359 0.4586 0.093 Uiso 1 1 calc R U . . .
H5B H 0.4270 0.8921 0.4631 0.093 Uiso 1 1 calc R U . . .
H5C H 0.3814 0.8187 0.3985 0.093 Uiso 1 1 calc R U . . .
C6 C 0.3570(2) 0.7974(4) 0.54990(16) 0.0640(11) Uani 1 1 d . . . . .
H6A H 0.3134 0.7878 0.5726 0.096 Uiso 1 1 calc R U . . .
H6B H 0.3854 0.8775 0.5652 0.096 Uiso 1 1 calc R U . . .
H6C H 0.3913 0.7218 0.5600 0.096 Uiso 1 1 calc R U . . .
C7 C 0.29174(16) 0.5609(3) 0.30280(13) 0.0265(6) Uani 1 1 d . . . . .
C8 C 0.35097(15) 0.6337(3) 0.26968(12) 0.0255(6) Uani 1 1 d . . . . .
C9 C 0.40997(16) 0.5704(3) 0.24675(13) 0.0300(7) Uani 1 1 d . . . . .
H9 H 0.4160 0.4786 0.2524 0.036 Uiso 1 1 calc R U . . .
C10 C 0.46026(16) 0.6399(3) 0.21568(13) 0.0348(7) Uani 1 1 d . . . . .
H10 H 0.5011 0.5954 0.2010 0.042 Uiso 1 1 calc R U . . .
C11 C 0.45162(17) 0.7728(3) 0.20583(14) 0.0362(7) Uani 1 1 d . . . . .
H11 H 0.4858 0.8197 0.1840 0.043 Uiso 1 1 calc R U . . .
C12 C 0.39286(18) 0.8369(3) 0.22790(14) 0.0376(8) Uani 1 1 d . . . . .
H12 H 0.3864 0.9285 0.2213 0.045 Uiso 1 1 calc R U . . .
C13 C 0.34320(17) 0.7681(3) 0.25971(14) 0.0336(7) Uani 1 1 d . . . . .
H13 H 0.3031 0.8134 0.2750 0.040 Uiso 1 1 calc R U . . .
C14 C 0.21621(16) 0.5411(3) 0.25224(13) 0.0273(6) Uani 1 1 d . . . . .
C15 C 0.15016(18) 0.5084(3) 0.27591(16) 0.0429(8) Uani 1 1 d . . . . .
H15 H 0.1529 0.4984 0.3223 0.052 Uiso 1 1 calc R U . . .
C16 C 0.08071(19) 0.4904(4) 0.23308(18) 0.0540(10) Uani 1 1 d . . . . .
H16 H 0.0363 0.4680 0.2503 0.065 Uiso 1 1 calc R U . . .
C17 C 0.07488(19) 0.5044(3) 0.16569(17) 0.0474(9) Uani 1 1 d . . . . .
H17 H 0.0268 0.4930 0.1363 0.057 Uiso 1 1 calc R U . . .
C18 C 0.1400(2) 0.5353(3) 0.14164(16) 0.0474(9) Uani 1 1 d . . . . .
H18 H 0.1370 0.5441 0.0952 0.057 Uiso 1 1 calc R U . . .
C19 C 0.20948(17) 0.5537(3) 0.18433(14) 0.0383(8) Uani 1 1 d . . . . .
H19 H 0.2537 0.5755 0.1667 0.046 Uiso 1 1 calc R U . . .
C20 C 0.32430(16) 0.4274(3) 0.32916(14) 0.0313(7) Uani 1 1 d . . . . .
C21 C 0.30840(19) 0.3128(3) 0.29346(18) 0.0428(8) Uani 1 1 d . . . . .
H21 H 0.2757 0.3146 0.2509 0.051 Uiso 1 1 calc R U . . .
C22 C 0.3401(2) 0.1939(3) 0.3194(2) 0.0559(10) Uani 1 1 d . . . . .
H22 H 0.3291 0.1157 0.2944 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3870(2) 0.1902(4) 0.3812(2) 0.0631(12) Uani 1 1 d . . . . .
H23 H 0.4080 0.1095 0.3991 0.076 Uiso 1 1 calc R U . . .
C24 C 0.4036(2) 0.3037(4) 0.41670(19) 0.0579(11) Uani 1 1 d . . . . .
H24 H 0.4367 0.3015 0.4590 0.069 Uiso 1 1 calc R U . . .
C25 C 0.37255(18) 0.4206(3) 0.39140(15) 0.0415(8) Uani 1 1 d . . . . .
H25 H 0.3842 0.4982 0.4168 0.050 Uiso 1 1 calc R U . . .
C26 C 0.22029(16) 0.4339(3) 0.54019(13) 0.0280(6) Uani 1 1 d . . . . .
C27 C 0.18159(16) 0.4503(3) 0.60104(13) 0.0286(6) Uani 1 1 d . . . . .
C28 C 0.18656(17) 0.5688(3) 0.63431(13) 0.0334(7) Uani 1 1 d . . . . .
H28 H 0.2118 0.6404 0.6182 0.040 Uiso 1 1 calc R U . . .
C29 C 0.15526(17) 0.5847(3) 0.69074(14) 0.0393(8) Uani 1 1 d . . . . .
H29 H 0.1588 0.6669 0.7127 0.047 Uiso 1 1 calc R U . . .
C30 C 0.11911(18) 0.4813(4) 0.71488(15) 0.0453(9) Uani 1 1 d . . . . .
H30 H 0.0982 0.4918 0.7538 0.054 Uiso 1 1 calc R U . . .
C31 C 0.1133(2) 0.3624(4) 0.68248(16) 0.0502(9) Uani 1 1 d . . . . .
H31 H 0.0880 0.2911 0.6989 0.060 Uiso 1 1 calc R U . . .
C32 C 0.14442(19) 0.3473(3) 0.62586(15) 0.0420(8) Uani 1 1 d . . . . .
H32 H 0.1403 0.2652 0.6037 0.050 Uiso 1 1 calc R U . . .
C33 C 0.29600(16) 0.3576(3) 0.56660(12) 0.0283(6) Uani 1 1 d . . . . .
C34 C 0.36514(18) 0.4235(3) 0.58025(15) 0.0401(8) Uani 1 1 d . . . . .
H34 H 0.3663 0.5139 0.5698 0.048 Uiso 1 1 calc R U . . .
C35 C 0.43318(19) 0.3612(4) 0.60886(17) 0.0539(9) Uani 1 1 d . . . . .
H35 H 0.4802 0.4087 0.6176 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4324(2) 0.2314(4) 0.62444(16) 0.0541(10) Uani 1 1 d . . . . .
H36 H 0.4786 0.1883 0.6445 0.065 Uiso 1 1 calc R U . . .
C37 C 0.3645(2) 0.1642(4) 0.61095(16) 0.0528(10) Uani 1 1 d . . . . .
H37 H 0.3638 0.0738 0.6215 0.063 Uiso 1 1 calc R U . . .
C38 C 0.29702(19) 0.2262(3) 0.58221(15) 0.0407(8) Uani 1 1 d . . . . .
H38 H 0.2505 0.1775 0.5730 0.049 Uiso 1 1 calc R U . . .
C39 C 0.16793(16) 0.3624(3) 0.48279(13) 0.0312(7) Uani 1 1 d . . . . .
C40 C 0.19740(17) 0.2882(3) 0.43768(13) 0.0332(7) Uani 1 1 d . . . . .
H40 H 0.2513 0.2727 0.4447 0.040 Uiso 1 1 calc R U . . .
C41 C 0.1499(2) 0.2353(3) 0.38177(15) 0.0433(8) Uani 1 1 d . . . . .
H41 H 0.1714 0.1835 0.3515 0.052 Uiso 1 1 calc R U . . .
C42 C 0.0720(2) 0.2580(4) 0.37060(17) 0.0545(10) Uani 1 1 d . . . . .
H42 H 0.0393 0.2224 0.3326 0.065 Uiso 1 1 calc R U . . .
C43 C 0.0414(2) 0.3334(4) 0.41533(17) 0.0603(11) Uani 1 1 d . . . . .
H43 H -0.0124 0.3499 0.4078 0.072 Uiso 1 1 calc R U . . .
C44 C 0.08872(18) 0.3846(4) 0.47074(16) 0.0484(9) Uani 1 1 d . . . . .
H44 H 0.0670 0.4358 0.5011 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.8578(18) . ?
Fe1 O2 1.8651(18) . ?
Fe1 N1 2.220(3) . ?
Fe1 N2 2.240(3) . ?
O1 C7 1.404(3) . ?
O2 C26 1.399(3) . ?
N1 C2 1.460(4) . ?
N1 C1 1.480(4) . ?
N1 C3 1.512(5) . ?
N2 C4 1.464(4) . ?
N2 C6 1.476(4) . ?
N2 C5 1.483(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.481(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C20 1.538(4) . ?
C7 C14 1.540(4) . ?
C7 C8 1.546(4) . ?
C8 C9 1.386(4) . ?
C8 C13 1.392(4) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.383(4) . ?
C14 C15 1.390(4) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.383(4) . ?
C20 C25 1.395(4) . ?
C21 C22 1.400(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C39 1.537(4) . ?
C26 C27 1.545(4) . ?
C26 C33 1.556(4) . ?
C27 C28 1.385(4) . ?
C27 C32 1.390(4) . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.378(4) . ?
C33 C38 1.381(4) . ?
C34 C35 1.389(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.365(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.376(4) . ?
C39 C44 1.395(4) . ?
C40 C41 1.395(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 155.55(9) . . ?
O1 Fe1 N1 101.59(9) . . ?
O2 Fe1 N1 98.45(9) . . ?
O1 Fe1 N2 94.92(9) . . ?
O2 Fe1 N2 101.62(9) . . ?
N1 Fe1 N2 82.07(11) . . ?
C7 O1 Fe1 143.83(17) . . ?
C26 O2 Fe1 138.64(17) . . ?
C2 N1 C1 109.6(3) . . ?
C2 N1 C3 111.1(3) . . ?
C1 N1 C3 108.9(3) . . ?
C2 N1 Fe1 110.9(2) . . ?
C1 N1 Fe1 113.1(2) . . ?
C3 N1 Fe1 103.1(2) . . ?
C4 N2 C6 112.7(3) . . ?
C4 N2 C5 108.3(3) . . ?
C6 N2 C5 106.2(3) . . ?
C4 N2 Fe1 104.9(2) . . ?
C6 N2 Fe1 112.4(2) . . ?
C5 N2 Fe1 112.4(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 112.3(3) . . ?
C4 C3 H3A 109.1 . . ?
N1 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N1 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N2 C4 C3 110.0(3) . . ?
N2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 C20 110.8(2) . . ?
O1 C7 C14 108.5(2) . . ?
C20 C7 C14 109.8(2) . . ?
O1 C7 C8 107.8(2) . . ?
C20 C7 C8 110.0(2) . . ?
C14 C7 C8 109.9(2) . . ?
C9 C8 C13 118.1(3) . . ?
C9 C8 C7 122.9(3) . . ?
C13 C8 C7 118.9(2) . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C19 C14 C15 117.4(3) . . ?
C19 C14 C7 124.2(3) . . ?
C15 C14 C7 118.4(2) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C21 C20 C25 118.0(3) . . ?
C21 C20 C7 122.8(3) . . ?
C25 C20 C7 119.2(3) . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
O2 C26 C39 108.3(2) . . ?
O2 C26 C27 109.3(2) . . ?
C39 C26 C27 112.1(2) . . ?
O2 C26 C33 109.8(2) . . ?
C39 C26 C33 112.4(2) . . ?
C27 C26 C33 105.0(2) . . ?
C28 C27 C32 118.2(3) . . ?
C28 C27 C26 119.8(2) . . ?
C32 C27 C26 121.9(3) . . ?
C27 C28 C29 121.1(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C27 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C34 C33 C38 117.2(3) . . ?
C34 C33 C26 119.8(3) . . ?
C38 C33 C26 122.8(3) . . ?
C33 C34 C35 121.7(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C33 121.1(3) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
C40 C39 C44 118.0(3) . . ?
C40 C39 C26 121.9(3) . . ?
C44 C39 C26 119.7(3) . . ?
C39 C40 C41 121.4(3) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.4(3) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C39 121.0(3) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_jk15_sq
_database_code_depnum_ccdc_archive 'CCDC 1946396'
loop_
_audit_author_name
_audit_author_address
'Navamoney Arulsamy'
;University of Wyoming
United States of America
;
_audit_update_record             
;
2020-01-01 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H114 Fe9 N6 O6, C5 H12'
_chemical_formula_sum            'C53 H126 Fe9 N6 O6'
_chemical_formula_weight         1446.24

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 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_H-M_alt        'R 3 2 :h'
_space_group_name_Hall           "R 3 2"'"

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'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-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'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+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.9429(13)
_cell_length_b                   16.9429(13)
_cell_length_c                   23.233(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5775.8(12)
_cell_formula_units_Z            3
_cell_measurement_temperature    116(2)
_cell_measurement_reflns_used    7583
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.97

_exptl_crystal_description       parallelpiped
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    1.683
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'Bruker SAINT'
_diffrn_ambient_temperature      116(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28320
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.564
_diffrn_reflns_theta_max         33.123
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4860
_reflns_number_gt                4068
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.997

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE/PLATON
# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 378 39 ' '
2 0.333 0.667 0.167 377 39 ' '
3 0.667 0.333 0.833 377 39 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
; 
The SQUEEZE/PLATON program was used to remvoe scattering due to 
the three highly disordered n-pentane molecules in the unit cell. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1650 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.001(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4860
_refine_ls_number_parameters     105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0519
_refine_ls_wR_factor_gt          0.0483
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.67131(2) 0.43955(2) 0.43531(2) 0.02300(7) Uani 1 1 d . . . . .
O1 O 0.56273(9) 0.33792(8) 0.40654(6) 0.0238(3) Uani 1 1 d . . . . .
C1 C 0.67701(15) 0.53519(16) 0.49268(8) 0.0309(5) Uani 1 1 d . . . . .
H1A H 0.686748 0.588818 0.470015 0.037 Uiso 1 1 calc R U . . .
H1B H 0.616167 0.509362 0.510801 0.037 Uiso 1 1 calc R U . . .
Fe2 Fe 0.51400(2) 0.333333 0.333333 0.02090(9) Uani 1 2 d S T P . .
N1 N 0.46213(12) 0.43079(12) 0.34339(7) 0.0284(4) Uani 1 1 d . . . . .
C2 C 0.74828(15) 0.57037(16) 0.54161(8) 0.0332(5) Uani 1 1 d . . . . .
C3 C 0.84436(16) 0.6141(2) 0.51723(11) 0.0476(7) Uani 1 1 d . . . . .
H3A H 0.855373 0.665450 0.492473 0.071 Uiso 1 1 calc R U . . .
H3B H 0.888509 0.636040 0.548886 0.071 Uiso 1 1 calc R U . . .
H3C H 0.851109 0.568982 0.494636 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7320(2) 0.4911(2) 0.57982(11) 0.0535(7) Uani 1 1 d . . . . .
H4A H 0.670229 0.462510 0.595702 0.080 Uiso 1 1 calc R U . . .
H4B H 0.739007 0.446179 0.557104 0.080 Uiso 1 1 calc R U . . .
H4C H 0.776407 0.513237 0.611355 0.080 Uiso 1 1 calc R U . . .
C5 C 0.7405(2) 0.6416(2) 0.57812(11) 0.0535(8) Uani 1 1 d . . . . .
H5A H 0.750915 0.693162 0.553731 0.080 Uiso 1 1 calc R U . . .
H5B H 0.679446 0.614112 0.595077 0.080 Uiso 1 1 calc R U . . .
H5C H 0.786183 0.663156 0.608881 0.080 Uiso 1 1 calc R U . . .
C6 C 0.36704(15) 0.38189(16) 0.32293(10) 0.0395(6) Uani 1 1 d . . . . .
H6A H 0.366262 0.382736 0.280329 0.047 Uiso 1 1 calc R U . . .
H6B H 0.334753 0.413229 0.337100 0.047 Uiso 1 1 calc R U . . .
C7 C 0.46537(16) 0.45609(17) 0.40477(8) 0.0341(5) Uani 1 1 d . . . . .
H7A H 0.430009 0.400881 0.427823 0.051 Uiso 1 1 calc R U . . .
H7B H 0.528784 0.487992 0.418004 0.051 Uiso 1 1 calc R U . . .
H7C H 0.439457 0.496115 0.409051 0.051 Uiso 1 1 calc R U . . .
C8 C 0.5156(2) 0.51470(18) 0.31016(10) 0.0449(6) Uani 1 1 d . . . . .
H8A H 0.578556 0.546538 0.324165 0.067 Uiso 1 1 calc R U . . .
H8B H 0.514777 0.499491 0.269393 0.067 Uiso 1 1 calc R U . . .
H8C H 0.489039 0.554162 0.314719 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9012(13) 3_665 ?
Fe1 O1 1.9050(13) . ?
Fe1 C1 2.063(2) . ?
Fe1 Fe1 3.0512(5) 3_665 ?
Fe1 Fe2 3.2480(4) 3_665 ?
Fe1 Fe2 3.3407(4) . ?
O1 Fe2 1.8751(13) . ?
C1 C2 1.545(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Fe2 N1 2.2369(17) 16 ?
Fe2 N1 2.2370(17) . ?
N1 C8 1.466(3) . ?
N1 C6 1.474(3) . ?
N1 C7 1.482(2) . ?
C2 C4 1.516(3) . ?
C2 C3 1.521(3) . ?
C2 C5 1.534(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C6 1.505(5) 16 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O1 110.10(8) 3_665 . ?
O1 Fe1 C1 124.27(7) 3_665 . ?
O1 Fe1 C1 125.56(8) . . ?
O1 Fe1 Fe1 36.75(4) 3_665 3_665 ?
O1 Fe1 Fe1 90.99(4) . 3_665 ?
C1 Fe1 Fe1 130.95(6) . 3_665 ?
O1 Fe1 Fe2 30.44(4) 3_665 3_665 ?
O1 Fe1 Fe2 104.04(4) . 3_665 ?
C1 Fe1 Fe2 123.63(7) . 3_665 ?
Fe1 Fe1 Fe2 63.966(8) 3_665 3_665 ?
O1 Fe1 Fe2 103.71(4) 3_665 . ?
O1 Fe1 Fe2 27.66(4) . . ?
C1 Fe1 Fe2 126.36(6) . . ?
Fe1 Fe1 Fe2 101.443(8) 3_665 . ?
Fe2 Fe1 Fe2 85.673(12) 3_665 . ?
Fe2 O1 Fe1 118.66(7) . 2_655 ?
Fe2 O1 Fe1 124.20(7) . . ?
Fe1 O1 Fe1 106.58(6) 2_655 . ?
C2 C1 Fe1 119.94(15) . . ?
C2 C1 H1A 107.3 . . ?
Fe1 C1 H1A 107.3 . . ?
C2 C1 H1B 107.3 . . ?
Fe1 C1 H1B 107.3 . . ?
H1A C1 H1B 106.9 . . ?
O1 Fe2 O1 130.38(8) 16 . ?
O1 Fe2 N1 101.65(6) 16 16 ?
O1 Fe2 N1 115.94(6) . 16 ?
O1 Fe2 N1 115.94(6) 16 . ?
O1 Fe2 N1 101.65(6) . . ?
N1 Fe2 N1 80.74(9) 16 . ?
O1 Fe2 Fe1 115.99(4) 16 . ?
O1 Fe2 Fe1 28.14(4) . . ?
N1 Fe2 Fe1 140.80(4) 16 . ?
N1 Fe2 Fe1 91.74(4) . . ?
C8 N1 C6 110.27(18) . . ?
C8 N1 C7 108.09(18) . . ?
C6 N1 C7 110.17(17) . . ?
C8 N1 Fe2 112.39(13) . . ?
C6 N1 Fe2 105.89(13) . . ?
C7 N1 Fe2 110.04(12) . . ?
C4 C2 C3 109.0(2) . . ?
C4 C2 C5 109.0(2) . . ?
C3 C2 C5 108.3(2) . . ?
C4 C2 C1 109.18(19) . . ?
C3 C2 C1 110.72(18) . . ?
C5 C2 C1 110.63(18) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C6 110.93(16) . 16 ?
N1 C6 H6A 109.5 . . ?
C6 C6 H6A 109.5 16 . ?
N1 C6 H6B 109.5 . . ?
C6 C6 H6B 109.5 16 . ?
H6A C6 H6B 108.0 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 Fe2 N1 -71.34(9) . . . . ?

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.048



