# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_mo_d8v21405_0m
_database_code_depnum_ccdc_archive 'CCDC 2094161'
loop_
_audit_author_name
_audit_author_address
'Qi Mou'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2021-07-03 deposited with the CCDC.	2021-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H21 Fe N O5'
_chemical_formula_weight         387.21

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   7.4884(2)
_cell_length_b                   14.7146(4)
_cell_length_c                   8.3630(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.5110(10)
_cell_angle_gamma                90
_cell_volume                     873.83(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9816
_cell_measurement_theta_min      5.157
_cell_measurement_theta_max      54.978

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.891
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            11786
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.869
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3382
_reflns_number_gt                3305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.981

_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-2013 (Sheldrick, 2013)'
_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)+(0.0278P)²+0.0448P] 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     SHELXL
_refine_ls_extinction_coef       0.058(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1542 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.013(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3382
_refine_ls_number_parameters     231
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001

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 0.25565(4) 0.61933(2) 0.43127(4) 0.03452(14) Uani 1 1 d . . . . .
O1 O 0.2432(3) 0.39186(14) 0.3042(3) 0.0563(5) Uani 1 1 d . . . . .
O2 O 0.1373(3) 0.3641(2) 0.7344(5) 0.1027(12) Uani 1 1 d . . . . .
O3 O 0.4294(3) 0.33511(13) 0.8894(3) 0.0494(5) Uani 1 1 d . . . . .
O4 O 0.5545(3) 0.53803(16) 0.9319(3) 0.0560(5) Uani 1 1 d . . . . .
O5 O 0.7112(3) 0.48370(15) 0.7668(2) 0.0492(5) Uani 1 1 d . . . . .
N1 N -0.0707(3) 0.38576(16) 0.2511(3) 0.0439(5) Uani 1 1 d . . . . .
C1 C 0.3911(6) 0.6003(2) 0.2589(4) 0.0673(10) Uani 1 1 d . . . . .
H1 H 0.3926 0.5466 0.2007 0.081 Uiso 1 1 calc R U . . .
C2 C 0.5204(4) 0.6254(4) 0.4141(4) 0.0654(8) Uani 1 1 d . . . . .
H2 H 0.6235 0.5915 0.4772 0.079 Uiso 1 1 calc R U . . .
C3 C 0.4664(5) 0.7116(3) 0.4576(4) 0.0636(9) Uani 1 1 d . . . . .
H3 H 0.5273 0.7445 0.5546 0.076 Uiso 1 1 calc R U . . .
C4 C 0.3058(5) 0.7384(2) 0.3295(5) 0.0617(9) Uani 1 1 d . . . . .
H4 H 0.2404 0.7925 0.3259 0.074 Uiso 1 1 calc R U . . .
C5 C 0.2597(5) 0.6704(3) 0.2072(4) 0.0637(9) Uani 1 1 d . . . . .
H5 H 0.1584 0.6715 0.1079 0.076 Uiso 1 1 calc R U . . .
C6 C 0.2018(3) 0.60570(19) 0.6540(3) 0.0369(6) Uani 1 1 d . . . . .
H6 H 0.2677 0.6326 0.7563 0.044 Uiso 1 1 calc R U . . .
C7 C 0.0442(4) 0.64324(16) 0.5297(4) 0.0422(6) Uani 1 1 d . . . . .
H7 H -0.0105 0.6993 0.5359 0.051 Uiso 1 1 calc R U . . .
C8 C -0.0159(4) 0.58099(17) 0.3946(3) 0.0400(5) Uani 1 1 d . . . . .
H8 H -0.1178 0.5888 0.2971 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1059(3) 0.50419(16) 0.4332(3) 0.0340(5) Uani 1 1 d . . . . .
C10 C 0.2423(3) 0.51970(16) 0.5956(3) 0.0311(5) Uani 1 1 d . . . . .
C11 C 0.3881(3) 0.45083(16) 0.6866(3) 0.0328(5) Uani 1 1 d . . . . .
H11 H 0.4315 0.4198 0.6021 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3017(4) 0.37935(18) 0.7717(4) 0.0428(6) Uani 1 1 d . . . . .
C13 C 0.3662(5) 0.2607(2) 0.9715(5) 0.0647(9) Uani 1 1 d . . . . .
H13A H 0.2708 0.2268 0.8891 0.097 Uiso 1 1 calc R U . . .
H13B H 0.3153 0.2845 1.0548 0.097 Uiso 1 1 calc R U . . .
H13C H 0.4707 0.2216 1.0250 0.097 Uiso 1 1 calc R U . . .
C14 C 0.5581(3) 0.49588(16) 0.8114(3) 0.0355(5) Uani 1 1 d . . . . .
C15 C 0.8797(4) 0.5294(3) 0.8717(5) 0.0702(10) Uani 1 1 d . . . . .
H15A H 0.9853 0.5116 0.8373 0.105 Uiso 1 1 calc R U . . .
H15B H 0.9025 0.5128 0.9875 0.105 Uiso 1 1 calc R U . . .
H15C H 0.8626 0.5940 0.8595 0.105 Uiso 1 1 calc R U . . .
C16 C 0.1004(4) 0.42267(17) 0.3258(3) 0.0380(5) Uani 1 1 d . . . . .
C17 C -0.2337(5) 0.3981(2) 0.3055(4) 0.0556(7) Uani 1 1 d . . . . .
H17A H -0.1968 0.4279 0.4132 0.083 Uiso 1 1 calc R U . . .
H17B H -0.2877 0.3400 0.3149 0.083 Uiso 1 1 calc R U . . .
H17C H -0.3250 0.4347 0.2246 0.083 Uiso 1 1 calc R U . . .
C18 C -0.0858(5) 0.3154(2) 0.1244(4) 0.0558(7) Uani 1 1 d . . . . .
H18A H -0.0012 0.3290 0.0622 0.084 Uiso 1 1 calc R U . . .
H18B H -0.2126 0.3134 0.0487 0.084 Uiso 1 1 calc R U . . .
H18C H -0.0534 0.2576 0.1791 0.084 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 2.029(3) . ?
Fe1 C5 2.028(3) . ?
Fe1 C7 2.034(2) . ?
Fe1 C10 2.033(2) . ?
Fe1 C9 2.034(2) . ?
Fe1 C4 2.035(3) . ?
Fe1 C2 2.035(3) . ?
Fe1 C6 2.037(2) . ?
Fe1 C8 2.038(3) . ?
Fe1 C3 2.040(3) . ?
O1 C16 1.227(3) . ?
O2 C12 1.191(4) . ?
O3 C12 1.307(3) . ?
O3 C13 1.450(3) . ?
O4 C14 1.191(3) . ?
O5 C14 1.326(3) . ?
O5 C15 1.453(4) . ?
N1 C16 1.348(3) . ?
N1 C17 1.443(4) . ?
N1 C18 1.459(3) . ?
C1 C5 1.396(5) . ?
C1 C2 1.400(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.414(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.414(4) . ?
C6 C10 1.423(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.413(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.424(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.435(3) . ?
C9 C16 1.491(3) . ?
C10 C11 1.507(3) . ?
C11 C14 1.518(3) . ?
C11 C12 1.524(4) . ?
C11 H11 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C5 40.25(14) . . ?
C1 Fe1 C7 160.20(14) . . ?
C5 Fe1 C7 123.50(13) . . ?
C1 Fe1 C10 121.59(12) . . ?
C5 Fe1 C10 155.48(13) . . ?
C7 Fe1 C10 68.87(9) . . ?
C1 Fe1 C9 106.98(12) . . ?
C5 Fe1 C9 119.05(12) . . ?
C7 Fe1 C9 68.84(9) . . ?
C10 Fe1 C9 41.31(9) . . ?
C1 Fe1 C4 67.74(14) . . ?
C5 Fe1 C4 40.15(15) . . ?
C7 Fe1 C4 106.92(12) . . ?
C10 Fe1 C4 163.51(13) . . ?
C9 Fe1 C4 153.64(13) . . ?
C1 Fe1 C2 40.32(15) . . ?
C5 Fe1 C2 67.52(14) . . ?
C7 Fe1 C2 157.25(14) . . ?
C10 Fe1 C2 109.73(13) . . ?
C9 Fe1 C2 126.09(16) . . ?
C4 Fe1 C2 67.61(16) . . ?
C1 Fe1 C6 157.70(13) . . ?
C5 Fe1 C6 161.23(12) . . ?
C7 Fe1 C6 40.65(11) . . ?
C10 Fe1 C6 40.94(10) . . ?
C9 Fe1 C6 68.97(10) . . ?
C4 Fe1 C6 125.71(13) . . ?
C2 Fe1 C6 123.31(12) . . ?
C1 Fe1 C8 123.74(14) . . ?
C5 Fe1 C8 105.69(12) . . ?
C7 Fe1 C8 40.60(10) . . ?
C10 Fe1 C8 68.98(9) . . ?
C9 Fe1 C8 40.93(9) . . ?
C4 Fe1 C8 118.91(13) . . ?
C2 Fe1 C8 161.78(15) . . ?
C6 Fe1 C8 68.43(10) . . ?
C1 Fe1 C3 67.94(15) . . ?
C5 Fe1 C3 67.39(14) . . ?
C7 Fe1 C3 121.06(13) . . ?
C10 Fe1 C3 127.53(12) . . ?
C9 Fe1 C3 164.32(13) . . ?
C4 Fe1 C3 39.89(15) . . ?
C2 Fe1 C3 40.60(18) . . ?
C6 Fe1 C3 109.73(12) . . ?
C8 Fe1 C3 154.33(13) . . ?
C12 O3 C13 117.5(2) . . ?
C14 O5 C15 115.5(2) . . ?
C16 N1 C17 125.2(2) . . ?
C16 N1 C18 117.7(2) . . ?
C17 N1 C18 116.1(2) . . ?
C5 C1 C2 107.7(3) . . ?
C5 C1 Fe1 69.85(17) . . ?
C2 C1 Fe1 70.10(16) . . ?
C5 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
Fe1 C1 H1 125.5 . . ?
C1 C2 C3 107.8(3) . . ?
C1 C2 Fe1 69.59(17) . . ?
C3 C2 Fe1 69.88(17) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
Fe1 C2 H2 126.0 . . ?
C4 C3 C2 107.7(3) . . ?
C4 C3 Fe1 69.86(18) . . ?
C2 C3 Fe1 69.52(18) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe1 C3 H3 126.1 . . ?
C3 C4 C5 108.3(3) . . ?
C3 C4 Fe1 70.25(18) . . ?
C5 C4 Fe1 69.66(17) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.8 . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 Fe1 70.19(18) . . ?
C1 C5 Fe1 69.90(17) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 125.7 . . ?
C7 C6 C10 108.3(2) . . ?
C7 C6 Fe1 69.56(14) . . ?
C10 C6 Fe1 69.41(13) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe1 C6 H6 126.8 . . ?
C8 C7 C6 108.3(2) . . ?
C8 C7 Fe1 69.85(14) . . ?
C6 C7 Fe1 69.79(13) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 126.1 . . ?
C7 C8 C9 108.3(2) . . ?
C7 C8 Fe1 69.55(15) . . ?
C9 C8 Fe1 69.41(13) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 126.8 . . ?
C8 C9 C10 107.5(2) . . ?
C8 C9 C16 127.5(2) . . ?
C10 C9 C16 125.0(2) . . ?
C8 C9 Fe1 69.66(14) . . ?
C10 C9 Fe1 69.31(14) . . ?
C16 C9 Fe1 125.12(17) . . ?
C6 C10 C9 107.5(2) . . ?
C6 C10 C11 128.6(2) . . ?
C9 C10 C11 123.7(2) . . ?
C6 C10 Fe1 69.66(14) . . ?
C9 C10 Fe1 69.38(13) . . ?
C11 C10 Fe1 130.02(16) . . ?
C10 C11 C14 111.62(19) . . ?
C10 C11 C12 110.7(2) . . ?
C14 C11 C12 111.6(2) . . ?
C10 C11 H11 107.6 . . ?
C14 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
O2 C12 O3 123.5(3) . . ?
O2 C12 C11 124.4(3) . . ?
O3 C12 C11 112.2(2) . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 O5 124.2(2) . . ?
O4 C14 C11 124.7(2) . . ?
O5 C14 C11 111.0(2) . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 N1 121.8(2) . . ?
O1 C16 C9 121.8(2) . . ?
N1 C16 C9 116.4(2) . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C5 C1 C2 C3 0.3(3) . . . . ?
Fe1 C1 C2 C3 -59.7(2) . . . . ?
C5 C1 C2 Fe1 60.0(2) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
Fe1 C2 C3 C4 -59.6(2) . . . . ?
C1 C2 C3 Fe1 59.5(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
Fe1 C3 C4 C5 -59.5(2) . . . . ?
C2 C3 C4 Fe1 59.4(2) . . . . ?
C3 C4 C5 C1 0.2(4) . . . . ?
Fe1 C4 C5 C1 -59.6(2) . . . . ?
C3 C4 C5 Fe1 59.9(2) . . . . ?
C2 C1 C5 C4 -0.3(3) . . . . ?
Fe1 C1 C5 C4 59.8(2) . . . . ?
C2 C1 C5 Fe1 -60.1(2) . . . . ?
C10 C6 C7 C8 0.7(3) . . . . ?
Fe1 C6 C7 C8 59.43(17) . . . . ?
C10 C6 C7 Fe1 -58.75(16) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
Fe1 C7 C8 C9 58.73(17) . . . . ?
C6 C7 C8 Fe1 -59.39(17) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
Fe1 C8 C9 C10 59.20(16) . . . . ?
C7 C8 C9 C16 -178.1(2) . . . . ?
Fe1 C8 C9 C16 -119.3(2) . . . . ?
C7 C8 C9 Fe1 -58.81(17) . . . . ?
C7 C6 C10 C9 -0.4(3) . . . . ?
Fe1 C6 C10 C9 -59.29(16) . . . . ?
C7 C6 C10 C11 -175.6(2) . . . . ?
Fe1 C6 C10 C11 125.6(2) . . . . ?
C7 C6 C10 Fe1 58.85(17) . . . . ?
C8 C9 C10 C6 0.0(3) . . . . ?
C16 C9 C10 C6 178.6(2) . . . . ?
Fe1 C9 C10 C6 59.46(16) . . . . ?
C8 C9 C10 C11 175.5(2) . . . . ?
C16 C9 C10 C11 -6.0(4) . . . . ?
Fe1 C9 C10 C11 -125.1(2) . . . . ?
C8 C9 C10 Fe1 -59.43(16) . . . . ?
C16 C9 C10 Fe1 119.1(2) . . . . ?
C6 C10 C11 C14 -29.8(3) . . . . ?
C9 C10 C11 C14 155.7(2) . . . . ?
Fe1 C10 C11 C14 65.3(3) . . . . ?
C6 C10 C11 C12 95.1(3) . . . . ?
C9 C10 C11 C12 -79.3(3) . . . . ?
Fe1 C10 C11 C12 -169.77(18) . . . . ?
C13 O3 C12 O2 3.3(5) . . . . ?
C13 O3 C12 C11 -175.6(2) . . . . ?
C10 C11 C12 O2 19.6(4) . . . . ?
C14 C11 C12 O2 144.5(4) . . . . ?
C10 C11 C12 O3 -161.4(2) . . . . ?
C14 C11 C12 O3 -36.5(3) . . . . ?
C15 O5 C14 O4 -2.8(4) . . . . ?
C15 O5 C14 C11 176.0(2) . . . . ?
C10 C11 C14 O4 63.5(3) . . . . ?
C12 C11 C14 O4 -60.9(3) . . . . ?
C10 C11 C14 O5 -115.2(2) . . . . ?
C12 C11 C14 O5 120.4(2) . . . . ?
C17 N1 C16 O1 160.2(3) . . . . ?
C18 N1 C16 O1 -8.3(4) . . . . ?
C17 N1 C16 C9 -21.0(4) . . . . ?
C18 N1 C16 C9 170.4(2) . . . . ?
C8 C9 C16 O1 133.6(3) . . . . ?
C10 C9 C16 O1 -44.6(4) . . . . ?
Fe1 C9 C16 O1 43.4(3) . . . . ?
C8 C9 C16 N1 -45.1(3) . . . . ?
C10 C9 C16 N1 136.7(2) . . . . ?
Fe1 C9 C16 N1 -135.3(2) . . . . ?

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
C18 H18B O3 0.96 2.61 3.549(4) 167.0 1_454
C11 H11 O1 0.98 2.48 3.155(3) 126.2 .

_refine_diff_density_max         0.146
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.029

_shelxl_version_number           2013-4

