# 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 2310688'
loop_
_audit_author_name
_audit_author_address
'Yong WANG'
;OUC
China
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H27 Cl Fe N2 O3'
_chemical_formula_weight         554.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.7467(5)
_cell_length_b                   13.7604(3)
_cell_length_c                   19.3018(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.242(2)
_cell_angle_gamma                90
_cell_volume                     5230.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.845
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16531
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.919
_diffrn_reflns_theta_max         68.693
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             4711
_reflns_number_gt                4046
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0416P)²+8.4356P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4711
_refine_ls_number_parameters     443
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 0.45524(2) 0.64866(3) 0.38376(2) 0.04331(14) Uani 1 1 d . . . . .
Cl1 Cl 0.19569(6) 0.35268(7) 0.21968(5) 0.0880(3) Uani 1 1 d . . . . .
O1 O 0.35993(13) 0.51970(16) 0.55979(11) 0.0663(6) Uani 1 1 d . . . . .
O2 O 0.19915(10) 0.64035(15) 0.51114(11) 0.0574(5) Uani 1 1 d . . . . .
O3 O 0.23238(13) 0.18655(15) 0.30324(11) 0.0672(6) Uani 1 1 d . . . . .
N1 N 0.35649(14) 0.6831(2) 0.56224(13) 0.0555(6) Uani 1 1 d . . . . .
N2 N 0.25760(11) 0.53736(16) 0.44633(11) 0.0434(5) Uani 1 1 d . . . . .
C1 C 0.45266(19) 0.7873(3) 0.4176(2) 0.0720(11) Uani 1 1 d . . . . .
C2 C 0.47886(19) 0.7855(3) 0.3533(2) 0.0658(9) Uani 1 1 d . . . . .
C3 C 0.53682(19) 0.7289(3) 0.3578(2) 0.0768(11) Uani 1 1 d . . . . .
C4 C 0.5471(2) 0.6946(3) 0.4254(3) 0.0879(14) Uani 1 1 d . . . . .
C5 C 0.4948(3) 0.7319(4) 0.4626(2) 0.0874(14) Uani 1 1 d D . . . .
C6 C 0.36978(13) 0.57462(19) 0.40538(13) 0.0416(6) Uani 1 1 d . . . . .
C7 C 0.36674(15) 0.6011(2) 0.33404(14) 0.0484(6) Uani 1 1 d . . . . .
C8 C 0.42264(17) 0.5587(2) 0.30397(17) 0.0600(8) Uani 1 1 d . . . . .
C9 C 0.46040(17) 0.5062(2) 0.35566(19) 0.0624(8) Uani 1 1 d . . . . .
C10 C 0.42849(15) 0.5150(2) 0.41845(17) 0.0503(7) Uani 1 1 d . . . . .
C11 C 0.31808(13) 0.6018(2) 0.45513(13) 0.0414(6) Uani 1 1 d . . . . .
C12 C 0.34690(13) 0.5971(2) 0.53149(14) 0.0470(6) Uani 1 1 d . . . . .
C13 C 0.3816(2) 0.6915(3) 0.63538(18) 0.0677(9) Uani 1 1 d . . . . .
C14 C 0.3649(3) 0.7876(3) 0.66336(19) 0.0753(11) Uani 1 1 d . . . . .
C15 C 0.39398(17) 0.8087(3) 0.73642(15) 0.0603(8) Uani 1 1 d . . . . .
C16 C 0.4035(2) 0.7368(3) 0.78670(18) 0.0708(9) Uani 1 1 d . . . . .
C17 C 0.4290(2) 0.7602(3) 0.85324(19) 0.0772(10) Uani 1 1 d . . . . .
C18 C 0.4448(2) 0.8534(4) 0.8705(2) 0.0853(12) Uani 1 1 d . . . . .
C19 C 0.4358(2) 0.9249(4) 0.8221(2) 0.0903(13) Uani 1 1 d . . . . .
C20 C 0.4104(2) 0.9026(3) 0.7548(2) 0.0747(10) Uani 1 1 d . . . . .
C21 C 0.20177(14) 0.5654(2) 0.47732(14) 0.0460(6) Uani 1 1 d . . . . .
C22 C 0.14309(15) 0.5016(2) 0.46635(17) 0.0576(7) Uani 1 1 d . . . . .
C23 C 0.0936(2) 0.4548(3) 0.4576(2) 0.0840(12) Uani 1 1 d . . . . .
C24 C 0.25823(13) 0.44697(19) 0.40899(14) 0.0444(6) Uani 1 1 d . . . . .
C25 C 0.23339(15) 0.4444(2) 0.33992(15) 0.0501(7) Uani 1 1 d . . . . .
C26 C 0.22668(16) 0.3556(2) 0.30632(15) 0.0531(7) Uani 1 1 d . . . . .
C27 C 0.24335(15) 0.2692(2) 0.34036(15) 0.0517(7) Uani 1 1 d . . . . .
C28 C 0.27095(17) 0.2737(2) 0.40850(16) 0.0555(7) Uani 1 1 d . . . . .
C29 C 0.27863(16) 0.3626(2) 0.44250(15) 0.0525(7) Uani 1 1 d . . . . .
C30 C 0.2424(3) 0.0972(3) 0.3387(2) 0.0776(11) Uani 1 1 d . . . . .
H1 H 0.416(2) 0.818(3) 0.425(2) 0.095(14) Uiso 1 1 d . . . . .
H1A H 0.3410(17) 0.732(3) 0.5399(17) 0.063(10) Uiso 1 1 d . . . . .
H2 H 0.459(2) 0.813(3) 0.313(2) 0.093(13) Uiso 1 1 d . . . . .
H3 H 0.559(2) 0.715(3) 0.318(2) 0.107(15) Uiso 1 1 d . . . . .
H4 H 0.577(3) 0.653(4) 0.439(3) 0.13(2) Uiso 1 1 d . . . . .
H5 H 0.492(2) 0.716(3) 0.5079(12) 0.113(16) Uiso 1 1 d D . . . .
H7 H 0.3317(18) 0.641(2) 0.3130(18) 0.069(10) Uiso 1 1 d . . . . .
H8 H 0.4302(18) 0.565(3) 0.255(2) 0.080(11) Uiso 1 1 d . . . . .
H9 H 0.5005(18) 0.474(3) 0.3508(17) 0.072(11) Uiso 1 1 d . . . . .
H10 H 0.4437(16) 0.487(3) 0.4602(17) 0.065(10) Uiso 1 1 d . . . . .
H11 H 0.3013(12) 0.6669(19) 0.4439(12) 0.031(6) Uiso 1 1 d . . . . .
H13A H 0.430(2) 0.683(3) 0.638(2) 0.100(14) Uiso 1 1 d . . . . .
H13B H 0.361(3) 0.639(4) 0.662(3) 0.127(19) Uiso 1 1 d . . . . .
H14A H 0.381(2) 0.839(3) 0.627(3) 0.118(17) Uiso 1 1 d . . . . .
H14B H 0.316(2) 0.784(3) 0.659(2) 0.102(15) Uiso 1 1 d . . . . .
H16 H 0.393(2) 0.669(3) 0.778(2) 0.085(12) Uiso 1 1 d . . . . .
H17 H 0.433(2) 0.708(3) 0.887(2) 0.105(15) Uiso 1 1 d . . . . .
H18 H 0.467(2) 0.872(3) 0.918(2) 0.112(15) Uiso 1 1 d . . . . .
H19 H 0.443(2) 0.995(4) 0.833(2) 0.119(16) Uiso 1 1 d . . . . .
H20 H 0.4061(18) 0.950(3) 0.7194(19) 0.080(12) Uiso 1 1 d . . . . .
H23 H 0.057(2) 0.415(3) 0.450(2) 0.112(16) Uiso 1 1 d . . . . .
H25 H 0.2208(17) 0.505(3) 0.3161(18) 0.072(10) Uiso 1 1 d . . . . .
H28 H 0.2854(18) 0.217(3) 0.4328(18) 0.075(11) Uiso 1 1 d . . . . .
H29 H 0.2959(18) 0.366(2) 0.4934(19) 0.071(10) Uiso 1 1 d . . . . .
H30A H 0.2307(18) 0.049(3) 0.3075(19) 0.072(10) Uiso 1 1 d . . . . .
H30B H 0.288(2) 0.088(3) 0.356(2) 0.086(14) Uiso 1 1 d . . . . .
H30C H 0.217(2) 0.095(3) 0.382(3) 0.114(16) Uiso 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 C5 2.015(4) . ?
Fe1 C1 2.018(4) . ?
Fe1 C4 2.029(4) . ?
Fe1 C2 2.037(3) . ?
Fe1 C7 2.038(3) . ?
Fe1 C9 2.039(3) . ?
Fe1 C10 2.040(3) . ?
Fe1 C6 2.041(3) . ?
Fe1 C8 2.042(3) . ?
Fe1 C3 2.045(3) . ?
Cl1 C26 1.738(3) . ?
O1 C12 1.215(3) . ?
O2 C21 1.224(3) . ?
O3 C27 1.353(3) . ?
O3 C30 1.414(4) . ?
N1 C12 1.331(4) . ?
N1 C13 1.466(4) . ?
N1 H1A 0.85(3) . ?
N2 C21 1.349(3) . ?
N2 C24 1.438(3) . ?
N2 C11 1.487(3) . ?
C1 C2 1.379(5) . ?
C1 C5 1.386(6) . ?
C1 H1 0.85(4) . ?
C2 C3 1.382(5) . ?
C2 H2 0.93(4) . ?
C3 C4 1.387(6) . ?
C3 H3 0.93(4) . ?
C4 C5 1.397(7) . ?
C4 H4 0.85(5) . ?
C5 H5 0.909(19) . ?
C6 C7 1.421(4) . ?
C6 C10 1.427(4) . ?
C6 C11 1.500(4) . ?
C7 C8 1.411(4) . ?
C7 H7 0.95(3) . ?
C8 C9 1.402(5) . ?
C8 H8 0.96(4) . ?
C9 C10 1.412(5) . ?
C9 H9 0.92(4) . ?
C10 H10 0.92(3) . ?
C11 C12 1.542(4) . ?
C11 H11 0.97(3) . ?
C13 C14 1.474(5) . ?
C13 H13A 0.95(5) . ?
C13 H13B 0.99(5) . ?
C14 C15 1.511(4) . ?
C14 H14A 1.06(5) . ?
C14 H14B 0.97(5) . ?
C15 C20 1.372(5) . ?
C15 C16 1.389(5) . ?
C16 C17 1.383(5) . ?
C16 H16 0.97(4) . ?
C17 C18 1.355(6) . ?
C17 H17 0.96(4) . ?
C18 C19 1.359(6) . ?
C18 H18 1.03(5) . ?
C19 C20 1.392(5) . ?
C19 H19 1.00(5) . ?
C20 H20 0.94(4) . ?
C21 C22 1.456(4) . ?
C22 C23 1.172(5) . ?
C23 H23 0.90(5) . ?
C24 C29 1.374(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.384(4) . ?
C25 H25 0.97(4) . ?
C26 C27 1.386(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.391(4) . ?
C28 H28 0.95(4) . ?
C29 H29 1.02(4) . ?
C30 H30A 0.91(4) . ?
C30 H30B 0.96(4) . ?
C30 H30C 1.02(5) . ?

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
C5 Fe1 C1 40.21(18) . . ?
C5 Fe1 C4 40.4(2) . . ?
C1 Fe1 C4 67.71(18) . . ?
C5 Fe1 C2 66.93(17) . . ?
C1 Fe1 C2 39.77(16) . . ?
C4 Fe1 C2 67.00(17) . . ?
C5 Fe1 C7 144.00(18) . . ?
C1 Fe1 C7 114.47(15) . . ?
C4 Fe1 C7 175.06(19) . . ?
C2 Fe1 C7 111.55(14) . . ?
C5 Fe1 C9 136.32(19) . . ?
C1 Fe1 C9 176.40(18) . . ?
C4 Fe1 C9 110.13(17) . . ?
C2 Fe1 C9 142.66(15) . . ?
C7 Fe1 C9 67.92(13) . . ?
C5 Fe1 C10 111.11(15) . . ?
C1 Fe1 C10 137.12(15) . . ?
C4 Fe1 C10 113.36(16) . . ?
C2 Fe1 C10 176.78(14) . . ?
C7 Fe1 C10 68.38(12) . . ?
C9 Fe1 C10 40.51(13) . . ?
C5 Fe1 C6 114.20(14) . . ?
C1 Fe1 C6 111.40(13) . . ?
C4 Fe1 C6 143.41(17) . . ?
C2 Fe1 C6 136.97(13) . . ?
C7 Fe1 C6 40.79(10) . . ?
C9 Fe1 C6 68.44(12) . . ?
C10 Fe1 C6 40.95(11) . . ?
C5 Fe1 C8 175.3(2) . . ?
C1 Fe1 C8 143.36(17) . . ?
C4 Fe1 C8 135.23(19) . . ?
C2 Fe1 C8 114.11(15) . . ?
C7 Fe1 C8 40.45(13) . . ?
C9 Fe1 C8 40.17(14) . . ?
C10 Fe1 C8 68.07(13) . . ?
C6 Fe1 C8 68.43(12) . . ?
C5 Fe1 C3 66.99(17) . . ?
C1 Fe1 C3 66.92(15) . . ?
C4 Fe1 C3 39.80(18) . . ?
C2 Fe1 C3 39.56(16) . . ?
C7 Fe1 C3 136.17(16) . . ?
C9 Fe1 C3 113.47(15) . . ?
C10 Fe1 C3 142.62(15) . . ?
C6 Fe1 C3 176.12(16) . . ?
C8 Fe1 C3 110.65(15) . . ?
C27 O3 C30 117.6(3) . . ?
C12 N1 C13 121.8(3) . . ?
C12 N1 H1A 117(2) . . ?
C13 N1 H1A 121(2) . . ?
C21 N2 C24 120.5(2) . . ?
C21 N2 C11 117.0(2) . . ?
C24 N2 C11 122.4(2) . . ?
C2 C1 C5 107.8(4) . . ?
C2 C1 Fe1 70.9(2) . . ?
C5 C1 Fe1 69.8(2) . . ?
C2 C1 H1 123(3) . . ?
C5 C1 H1 130(3) . . ?
Fe1 C1 H1 125(3) . . ?
C1 C2 C3 108.5(4) . . ?
C1 C2 Fe1 69.4(2) . . ?
C3 C2 Fe1 70.6(2) . . ?
C1 C2 H2 125(3) . . ?
C3 C2 H2 126(3) . . ?
Fe1 C2 H2 122(3) . . ?
C2 C3 C4 108.3(4) . . ?
C2 C3 Fe1 69.9(2) . . ?
C4 C3 Fe1 69.5(2) . . ?
C2 C3 H3 120(3) . . ?
C4 C3 H3 131(3) . . ?
Fe1 C3 H3 121(3) . . ?
C3 C4 C5 107.2(4) . . ?
C3 C4 Fe1 70.7(2) . . ?
C5 C4 Fe1 69.2(2) . . ?
C3 C4 H4 124(4) . . ?
C5 C4 H4 128(4) . . ?
Fe1 C4 H4 120(4) . . ?
C1 C5 C4 108.2(4) . . ?
C1 C5 Fe1 70.0(2) . . ?
C4 C5 Fe1 70.4(2) . . ?
C1 C5 H5 131(3) . . ?
C4 C5 H5 121(3) . . ?
Fe1 C5 H5 123(3) . . ?
C7 C6 C10 107.1(3) . . ?
C7 C6 C11 125.0(2) . . ?
C10 C6 C11 127.8(2) . . ?
C7 C6 Fe1 69.52(15) . . ?
C10 C6 Fe1 69.50(15) . . ?
C11 C6 Fe1 128.21(18) . . ?
C8 C7 C6 108.3(3) . . ?
C8 C7 Fe1 69.93(18) . . ?
C6 C7 Fe1 69.69(15) . . ?
C8 C7 H7 129(2) . . ?
C6 C7 H7 123(2) . . ?
Fe1 C7 H7 126(2) . . ?
C9 C8 C7 108.2(3) . . ?
C9 C8 Fe1 69.78(19) . . ?
C7 C8 Fe1 69.62(17) . . ?
C9 C8 H8 129(2) . . ?
C7 C8 H8 123(2) . . ?
Fe1 C8 H8 128(2) . . ?
C8 C9 C10 108.6(3) . . ?
C8 C9 Fe1 70.05(19) . . ?
C10 C9 Fe1 69.79(17) . . ?
C8 C9 H9 126(2) . . ?
C10 C9 H9 125(2) . . ?
Fe1 C9 H9 123(2) . . ?
C9 C10 C6 107.8(3) . . ?
C9 C10 Fe1 69.71(18) . . ?
C6 C10 Fe1 69.55(15) . . ?
C9 C10 H10 125(2) . . ?
C6 C10 H10 127(2) . . ?
Fe1 C10 H10 126(2) . . ?
N2 C11 C6 110.9(2) . . ?
N2 C11 C12 108.7(2) . . ?
C6 C11 C12 112.4(2) . . ?
N2 C11 H11 105.4(15) . . ?
C6 C11 H11 108.9(14) . . ?
C12 C11 H11 110.3(14) . . ?
O1 C12 N1 124.0(3) . . ?
O1 C12 C11 121.2(2) . . ?
N1 C12 C11 114.8(3) . . ?
N1 C13 C14 110.8(3) . . ?
N1 C13 H13A 107(3) . . ?
C14 C13 H13A 110(3) . . ?
N1 C13 H13B 109(3) . . ?
C14 C13 H13B 111(3) . . ?
H13A C13 H13B 109(4) . . ?
C13 C14 C15 115.8(3) . . ?
C13 C14 H14A 106(3) . . ?
C15 C14 H14A 112(3) . . ?
C13 C14 H14B 100(3) . . ?
C15 C14 H14B 114(3) . . ?
H14A C14 H14B 108(4) . . ?
C20 C15 C16 118.2(3) . . ?
C20 C15 C14 119.3(3) . . ?
C16 C15 C14 122.5(3) . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 117(2) . . ?
C15 C16 H16 123(2) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 122(3) . . ?
C16 C17 H17 118(3) . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 122(3) . . ?
C19 C18 H18 118(3) . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 123(3) . . ?
C20 C19 H19 116(3) . . ?
C15 C20 C19 120.7(4) . . ?
C15 C20 H20 117(2) . . ?
C19 C20 H20 122(2) . . ?
O2 C21 N2 123.1(2) . . ?
O2 C21 C22 121.4(3) . . ?
N2 C21 C22 115.5(2) . . ?
C23 C22 C21 176.2(4) . . ?
C22 C23 H23 176(3) . . ?
C29 C24 C25 120.1(3) . . ?
C29 C24 N2 120.5(2) . . ?
C25 C24 N2 119.2(2) . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 121(2) . . ?
C24 C25 H25 119(2) . . ?
C25 C26 C27 121.6(3) . . ?
C25 C26 Cl1 119.1(2) . . ?
C27 C26 Cl1 119.3(2) . . ?
O3 C27 C26 116.6(3) . . ?
O3 C27 C28 125.1(3) . . ?
C26 C27 C28 118.3(3) . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 121(2) . . ?
C29 C28 H28 118(2) . . ?
C24 C29 C28 120.2(3) . . ?
C24 C29 H29 119.1(19) . . ?
C28 C29 H29 120.5(19) . . ?
O3 C30 H30A 107(2) . . ?
O3 C30 H30B 113(3) . . ?
H30A C30 H30B 109(3) . . ?
O3 C30 H30C 112(3) . . ?
H30A C30 H30C 114(3) . . ?
H30B C30 H30C 103(3) . . ?

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(4) . . . . ?
Fe1 C1 C2 C3 -59.9(3) . . . . ?
C5 C1 C2 Fe1 60.3(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
Fe1 C2 C3 C4 -59.0(3) . . . . ?
C1 C2 C3 Fe1 59.2(2) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
Fe1 C3 C4 C5 -59.9(3) . . . . ?
C2 C3 C4 Fe1 59.3(3) . . . . ?
C2 C1 C5 C4 -0.7(4) . . . . ?
Fe1 C1 C5 C4 60.2(3) . . . . ?
C2 C1 C5 Fe1 -61.0(2) . . . . ?
C3 C4 C5 C1 0.8(4) . . . . ?
Fe1 C4 C5 C1 -60.0(3) . . . . ?
C3 C4 C5 Fe1 60.9(3) . . . . ?
C10 C6 C7 C8 -0.1(3) . . . . ?
C11 C6 C7 C8 -177.5(2) . . . . ?
Fe1 C6 C7 C8 59.5(2) . . . . ?
C10 C6 C7 Fe1 -59.59(19) . . . . ?
C11 C6 C7 Fe1 123.0(3) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
Fe1 C7 C8 C9 59.3(2) . . . . ?
C6 C7 C8 Fe1 -59.33(19) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
Fe1 C8 C9 C10 59.3(2) . . . . ?
C7 C8 C9 Fe1 -59.2(2) . . . . ?
C8 C9 C10 C6 -0.2(4) . . . . ?
Fe1 C9 C10 C6 59.3(2) . . . . ?
C8 C9 C10 Fe1 -59.5(2) . . . . ?
C7 C6 C10 C9 0.2(3) . . . . ?
C11 C6 C10 C9 177.5(3) . . . . ?
Fe1 C6 C10 C9 -59.4(2) . . . . ?
C7 C6 C10 Fe1 59.60(19) . . . . ?
C11 C6 C10 Fe1 -123.1(3) . . . . ?
C21 N2 C11 C6 -166.9(2) . . . . ?
C24 N2 C11 C6 15.5(3) . . . . ?
C21 N2 C11 C12 69.1(3) . . . . ?
C24 N2 C11 C12 -108.5(3) . . . . ?
C7 C6 C11 N2 79.6(3) . . . . ?
C10 C6 C11 N2 -97.3(3) . . . . ?
Fe1 C6 C11 N2 170.04(17) . . . . ?
C7 C6 C11 C12 -158.5(3) . . . . ?
C10 C6 C11 C12 24.6(4) . . . . ?
Fe1 C6 C11 C12 -68.1(3) . . . . ?
C13 N1 C12 O1 -2.6(5) . . . . ?
C13 N1 C12 C11 178.1(3) . . . . ?
N2 C11 C12 O1 52.3(3) . . . . ?
C6 C11 C12 O1 -70.8(3) . . . . ?
N2 C11 C12 N1 -128.3(3) . . . . ?
C6 C11 C12 N1 108.5(3) . . . . ?
C12 N1 C13 C14 -159.7(4) . . . . ?
N1 C13 C14 C15 -174.4(4) . . . . ?
C13 C14 C15 C20 148.7(4) . . . . ?
C13 C14 C15 C16 -32.7(6) . . . . ?
C20 C15 C16 C17 -0.2(6) . . . . ?
C14 C15 C16 C17 -178.8(4) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C16 C15 C20 C19 -0.1(6) . . . . ?
C14 C15 C20 C19 178.5(4) . . . . ?
C18 C19 C20 C15 0.2(7) . . . . ?
C24 N2 C21 O2 178.1(3) . . . . ?
C11 N2 C21 O2 0.5(4) . . . . ?
C24 N2 C21 C22 -3.6(4) . . . . ?
C11 N2 C21 C22 178.7(2) . . . . ?
C21 N2 C24 C29 -89.7(3) . . . . ?
C11 N2 C24 C29 87.8(3) . . . . ?
C21 N2 C24 C25 85.7(3) . . . . ?
C11 N2 C24 C25 -96.8(3) . . . . ?
C29 C24 C25 C26 2.8(4) . . . . ?
N2 C24 C25 C26 -172.6(3) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
C24 C25 C26 Cl1 -179.9(2) . . . . ?
C30 O3 C27 C26 -173.7(4) . . . . ?
C30 O3 C27 C28 7.7(5) . . . . ?
C25 C26 C27 O3 177.6(3) . . . . ?
Cl1 C26 C27 O3 -1.7(4) . . . . ?
C25 C26 C27 C28 -3.7(5) . . . . ?
Cl1 C26 C27 C28 177.0(2) . . . . ?
O3 C27 C28 C29 -178.5(3) . . . . ?
C26 C27 C28 C29 2.9(5) . . . . ?
C25 C24 C29 C28 -3.6(4) . . . . ?
N2 C24 C29 C28 171.8(3) . . . . ?
C27 C28 C29 C24 0.7(5) . . . . ?

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
N1 H1A O2 0.85(3) 2.13(4) 2.981(4) 177(3) 7_566 yes

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2310689'
loop_
_audit_author_name
_audit_author_address
'Yong WANG'
;OUC
China
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H28 Cl2 Fe N2 O3'
_chemical_formula_weight         579.28

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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.5013(3)
_cell_length_b                   12.2497(4)
_cell_length_c                   12.4905(4)
_cell_angle_alpha                60.915(2)
_cell_angle_beta                 76.060(2)
_cell_angle_gamma                73.339(2)
_cell_volume                     1335.26(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.645
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9674
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.080
_diffrn_reflns_theta_max         68.627
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             4772
_reflns_number_gt                4366
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1099P)²+1.2099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4772
_refine_ls_number_parameters     434
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1771
_refine_ls_wR_factor_gt          0.1729
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.072
_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 0.86793(6) 0.68503(5) 0.08650(5) 0.0448(2) Uani 1 1 d . . . . .
Cl1A Cl 0.79864(14) -0.03560(10) 0.34749(12) 0.0655(4) Uani 0.873(4) 1 d D . P
A 1
O2A O 0.7035(6) 0.0642(5) 0.1189(6) 0.0489(13) Uani 0.873(4) 1 d D . P A 1
C3A C 0.6210(5) 0.3244(5) 0.2589(5) 0.0397(14) Uani 0.873(4) 1 d D U P A 1
C4A C 0.6894(8) 0.2011(5) 0.3213(5) 0.0376(14) Uani 0.873(4) 1 d D . P A 1
H4A H 0.717362 0.174626 0.396939 0.045 Uiso 0.873(4) 1 calc R U P A 1
C5A C 0.7163(6) 0.1173(3) 0.2708(4) 0.0383(10) Uani 0.873(4) 1 d D U P A 1
C6A C 0.6715(6) 0.1553(5) 0.1570(5) 0.0391(12) Uani 0.873(4) 1 d D U P A 1
C7A C 0.6031(6) 0.2788(5) 0.0971(5) 0.0480(13) Uani 0.873(4) 1 d D . P A 1
H7A H 0.572854 0.305616 0.022349 0.058 Uiso 0.873(4) 1 calc R U P A 1
C8A C 0.5786(8) 0.3637(6) 0.1465(6) 0.0508(12) Uani 0.873(4) 1 d D . P A 1
H8A H 0.533635 0.447164 0.104129 0.061 Uiso 0.873(4) 1 calc R U P A 1
N2 N 0.5907(3) 0.4150(3) 0.3078(3) 0.0407(6) Uani 1 1 d D . . . .
Cl1B Cl 0.6369(8) 0.3376(7) -0.0808(7) 0.057(3) Uani 0.127(4) 1 d D . P A 2
O2B O 0.726(3) 0.081(3) 0.088(3) 0.056(14) Uani 0.127(4) 1 d D . P A 2
C3B C 0.6234(10) 0.3356(18) 0.2440(18) 0.034(8) Uani 0.127(4) 1 d D U P A 2
C4B C 0.6146(9) 0.373(2) 0.1217(17) 0.044(10) Uani 0.127(4) 1 d D U P A 2
H4B H 0.584517 0.459173 0.071712 0.052 Uiso 0.127(4) 1 calc R U P A 2
C5B C 0.6483(11) 0.2895(17) 0.0694(8) 0.033(7) Uani 0.127(4) 1 d D U P A 2
C6B C 0.695(3) 0.1564(17) 0.1418(17) 0.040(7) Uani 0.127(4) 1 d D U P A 2
C7B C 0.703(3) 0.1228(17) 0.2633(18) 0.041(6) Uani 0.127(4) 1 d D U P A 2
H7B H 0.732892 0.037083 0.314287 0.050 Uiso 0.127(4) 1 calc R U P A 2
C8B C 0.669(2) 0.2057(19) 0.315(2) 0.050(14) Uani 0.127(4) 1 d D U P A 2
H8B H 0.677128 0.174889 0.398093 0.060 Uiso 0.127(4) 1 calc R U P A 2
Cl2A Cl 0.2399(8) 0.3711(8) 0.4849(10) 0.116(3) Uani 0.61(2) 1 d D U P B 3
Cl2B Cl 0.2132(6) 0.3995(12) 0.4405(14) 0.152(4) Uani 0.39(2) 1 d D U P B 4
O1 O 0.9065(3) 0.3354(3) 0.3040(3) 0.0573(7) Uani 1 1 d . . . . .
O3 O 0.4305(3) 0.5355(3) 0.3854(4) 0.0767(10) Uani 1 1 d . . . . .
N1 N 0.8082(3) 0.3609(3) 0.4737(3) 0.0462(7) Uani 1 1 d . . . . .
C1 C 0.8157(3) 0.3862(3) 0.3555(3) 0.0375(7) Uani 1 1 d . . . . .
C2 C 0.6951(3) 0.4843(3) 0.2922(3) 0.0374(7) Uani 1 1 d . . . . .
C9A C 0.6642(9) 0.0997(8) 0.0032(7) 0.091(3) Uani 0.873(4) 1 d D . P A 1
H9A H 0.691870 0.028038 -0.014894 0.137 Uiso 0.873(4) 1 calc R U P A 1
H9B H 0.568575 0.126612 0.006591 0.137 Uiso 0.873(4) 1 calc R U P A 1
H9C H 0.705533 0.168530 -0.060287 0.137 Uiso 0.873(4) 1 calc R U P A 1
C9B C 0.625(4) 0.0448(15) 0.0639(10) 0.10(2) Uani 0.127(4) 1 d D . P A 2
H9D H 0.664797 -0.009978 0.024821 0.145 Uiso 0.127(4) 1 calc R U P A 2
H9E H 0.572768 0.000194 0.140096 0.145 Uiso 0.127(4) 1 calc DR U P A 2
H9F H 0.568724 0.119482 0.010396 0.145 Uiso 0.127(4) 1 calc R U P A 2
C10 C 0.9076(4) 0.2684(4) 0.5542(4) 0.0553(9) Uani 1 1 d . . . . .
H10A H 0.962865 0.312798 0.565057 0.066 Uiso 1 1 calc R U . . .
H10B H 0.965114 0.216014 0.516074 0.066 Uiso 1 1 calc R U . . .
C11 C 0.8422(5) 0.1834(5) 0.6799(4) 0.0603(10) Uani 1 1 d . . . . .
H11A H 0.910951 0.128723 0.733675 0.072 Uiso 1 1 calc R U . . .
H11B H 0.782086 0.236421 0.716320 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7651(4) 0.1022(4) 0.6719(3) 0.0567(10) Uani 1 1 d . . . . .
C13 C 0.8304(5) -0.0087(5) 0.6597(4) 0.0673(12) Uani 1 1 d . . . . .
H13 H 0.922798 -0.034091 0.659366 0.081 Uiso 1 1 calc R U . . .
C14 C 0.7610(7) -0.0804(5) 0.6485(5) 0.0797(15) Uani 1 1 d . . . . .
H14 H 0.806452 -0.153667 0.640235 0.096 Uiso 1 1 calc R U . . .
C15 C 0.6247(7) -0.0452(6) 0.6491(5) 0.0885(17) Uani 1 1 d . . . . .
H15 H 0.577442 -0.094533 0.641960 0.106 Uiso 1 1 calc R U . . .
C16 C 0.5585(6) 0.0638(6) 0.6605(5) 0.0846(16) Uani 1 1 d . . . . .
H16 H 0.466108 0.088722 0.660193 0.102 Uiso 1 1 calc R U . . .
C17 C 0.6286(5) 0.1368(5) 0.6723(5) 0.0701(12) Uani 1 1 d . . . . .
H17 H 0.582680 0.209911 0.680709 0.084 Uiso 1 1 calc R U . . .
C18 C 0.7284(3) 0.5735(3) 0.1603(3) 0.0397(7) Uani 1 1 d . . . . .
C19 C 0.6663(4) 0.7065(3) 0.1039(4) 0.0469(8) Uani 1 1 d . . . . .
H19 H 0.602627 0.749656 0.143608 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7186(5) 0.7602(4) -0.0218(4) 0.0596(10) Uani 1 1 d . . . . .
H20 H 0.696138 0.844906 -0.079350 0.072 Uiso 1 1 calc R U . . .
C21 C 0.8120(5) 0.6617(4) -0.0450(4) 0.0581(10) Uani 1 1 d . . . . .
H21 H 0.860474 0.671250 -0.120893 0.070 Uiso 1 1 calc R U . . .
C22 C 0.8192(4) 0.5482(4) 0.0649(3) 0.0466(8) Uani 1 1 d . . . . .
H22 H 0.873267 0.469952 0.074586 0.056 Uiso 1 1 calc R U . . .
C23 C 0.9697(5) 0.6473(5) 0.2234(5) 0.0719(13) Uani 1 1 d . . . . .
H23 H 0.952736 0.591452 0.306384 0.086 Uiso 1 1 calc R U . . .
C24 C 0.9139(5) 0.7804(6) 0.1638(6) 0.0811(17) Uani 1 1 d . . . . .
H24 H 0.853685 0.828092 0.200778 0.097 Uiso 1 1 calc R U . . .
C25 C 0.9674(7) 0.8259(6) 0.0381(7) 0.0936(19) Uani 1 1 d . . . . .
H25 H 0.948274 0.909710 -0.022150 0.112 Uiso 1 1 calc R U . . .
C26 C 1.0528(6) 0.7256(7) 0.0190(7) 0.0924(19) Uani 1 1 d . . . . .
H26 H 1.099755 0.730298 -0.056019 0.111 Uiso 1 1 calc R U . . .
C27 C 1.0560(5) 0.6172(6) 0.1313(6) 0.0785(16) Uani 1 1 d . . . . .
H27 H 1.107058 0.537028 0.144077 0.094 Uiso 1 1 calc R U . . .
C28 C 0.4656(4) 0.4479(4) 0.3572(4) 0.0573(10) Uani 1 1 d . . . . .
C29 C 0.3724(5) 0.3658(7) 0.3711(6) 0.094(2) Uani 1 1 d D . . . .
H29A H 0.420543 0.278640 0.394318 0.113 Uiso 0.61(2) 1 calc R U P B 3
H29B H 0.338380 0.397626 0.293414 0.113 Uiso 0.61(2) 1 calc R U P B 3
H29C H 0.411371 0.277032 0.419447 0.113 Uiso 0.39(2) 1 calc R U P B 4
H29D H 0.366103 0.377072 0.290021 0.113 Uiso 0.39(2) 1 calc R U P B 4
H1 H 0.740(5) 0.397(5) 0.505(4) 0.058(13) Uiso 1 1 d . . . . .
H2 H 0.656(4) 0.536(3) 0.329(3) 0.032(8) Uiso 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 C27 2.011(5) . ?
Fe1 C26 2.021(5) . ?
Fe1 C23 2.028(5) . ?
Fe1 C19 2.028(4) . ?
Fe1 C20 2.029(4) . ?
Fe1 C18 2.034(3) . ?
Fe1 C21 2.035(4) . ?
Fe1 C22 2.035(4) . ?
Fe1 C25 2.037(5) . ?
Fe1 C24 2.043(4) . ?
Cl1A C5A 1.703(3) . ?
O2A C6A 1.344(5) . ?
O2A C9A 1.422(6) . ?
C3A C4A 1.381(7) . ?
C3A C8A 1.387(7) . ?
C3A N2 1.439(5) . ?
C4A C5A 1.381(6) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.419(6) . ?
C6A C7A 1.379(7) . ?
C7A C8A 1.387(7) . ?
C7A H7A 0.9300 . ?
C8A H8A 0.9300 . ?
N2 C28 1.348(5) . ?
N2 C3B 1.459(9) . ?
N2 C2 1.493(4) . ?
Cl1B C5B 1.696(5) . ?
O2B C6B 1.324(9) . ?
O2B C9B 1.398(10) . ?
C3B C4B 1.384(12) . ?
C3B C8B 1.395(12) . ?
C4B C5B 1.391(11) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.428(11) . ?
C6B C7B 1.382(12) . ?
C7B C8B 1.379(12) . ?
C7B H7B 0.9300 . ?
C8B H8B 0.9300 . ?
Cl2A C29 1.744(4) . ?
Cl2B C29 1.723(5) . ?
O1 C1 1.211(4) . ?
O3 C28 1.220(5) . ?
N1 C1 1.340(5) . ?
N1 C10 1.450(5) . ?
N1 H1 0.84(5) . ?
C1 C2 1.536(5) . ?
C2 C18 1.491(5) . ?
C2 H2 0.91(4) . ?
C9A H9A 0.9600 . ?
C9A H9B 0.9600 . ?
C9A H9C 0.9600 . ?
C9B H9D 0.9600 . ?
C9B H9E 0.9600 . ?
C9B H9F 0.9600 . ?
C10 C11 1.523(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.501(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.373(7) . ?
C12 C13 1.398(7) . ?
C13 C14 1.363(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C22 1.438(5) . ?
C18 C19 1.439(5) . ?
C19 C20 1.410(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.423(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.399(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C27 1.414(8) . ?
C23 C24 1.427(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.412(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(9) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.520(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?

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
C27 Fe1 C26 40.2(3) . . ?
C27 Fe1 C23 41.0(2) . . ?
C26 Fe1 C23 68.8(3) . . ?
C27 Fe1 C19 159.6(2) . . ?
C26 Fe1 C19 159.6(2) . . ?
C23 Fe1 C19 123.98(19) . . ?
C27 Fe1 C20 157.9(2) . . ?
C26 Fe1 C20 122.0(3) . . ?
C23 Fe1 C20 159.3(2) . . ?
C19 Fe1 C20 40.67(17) . . ?
C27 Fe1 C18 122.1(2) . . ?
C26 Fe1 C18 156.2(2) . . ?
C23 Fe1 C18 108.27(18) . . ?
C19 Fe1 C18 41.50(14) . . ?
C20 Fe1 C18 69.28(16) . . ?
C27 Fe1 C21 121.5(2) . . ?
C26 Fe1 C21 105.0(2) . . ?
C23 Fe1 C21 158.8(2) . . ?
C19 Fe1 C21 68.60(17) . . ?
C20 Fe1 C21 41.00(18) . . ?
C18 Fe1 C21 68.77(16) . . ?
C27 Fe1 C22 106.20(18) . . ?
C26 Fe1 C22 119.2(2) . . ?
C23 Fe1 C22 123.76(19) . . ?
C19 Fe1 C22 69.25(15) . . ?
C20 Fe1 C22 68.82(17) . . ?
C18 Fe1 C22 41.38(14) . . ?
C21 Fe1 C22 40.21(17) . . ?
C27 Fe1 C25 67.2(3) . . ?
C26 Fe1 C25 39.9(3) . . ?
C23 Fe1 C25 68.4(3) . . ?
C19 Fe1 C25 125.3(2) . . ?
C20 Fe1 C25 107.6(2) . . ?
C18 Fe1 C25 162.9(2) . . ?
C21 Fe1 C25 120.6(2) . . ?
C22 Fe1 C25 154.6(2) . . ?
C27 Fe1 C24 68.2(2) . . ?
C26 Fe1 C24 68.2(2) . . ?
C23 Fe1 C24 41.1(2) . . ?
C19 Fe1 C24 109.71(18) . . ?
C20 Fe1 C24 122.8(2) . . ?
C18 Fe1 C24 126.0(2) . . ?
C21 Fe1 C24 157.2(2) . . ?
C22 Fe1 C24 162.2(2) . . ?
C25 Fe1 C24 40.5(3) . . ?
C6A O2A C9A 116.4(5) . . ?
C4A C3A C8A 120.2(4) . . ?
C4A C3A N2 121.7(5) . . ?
C8A C3A N2 118.1(5) . . ?
C3A C4A C5A 119.7(5) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A C6A 120.8(4) . . ?
C4A C5A Cl1A 120.3(4) . . ?
C6A C5A Cl1A 118.8(3) . . ?
O2A C6A C7A 127.2(5) . . ?
O2A C6A C5A 114.7(5) . . ?
C7A C6A C5A 118.1(4) . . ?
C6A C7A C8A 121.1(5) . . ?
C6A C7A H7A 119.5 . . ?
C8A C7A H7A 119.5 . . ?
C7A C8A C3A 120.1(5) . . ?
C7A C8A H8A 120.0 . . ?
C3A C8A H8A 120.0 . . ?
C28 N2 C3A 120.9(3) . . ?
C28 N2 C3B 123.0(4) . . ?
C28 N2 C2 118.9(3) . . ?
C3A N2 C2 119.9(3) . . ?
C3B N2 C2 116.7(4) . . ?
C6B O2B C9B 120.2(10) . . ?
C4B C3B C8B 115.9(10) . . ?
C4B C3B N2 128.1(14) . . ?
C8B C3B N2 116.0(13) . . ?
C3B C4B C5B 123.7(13) . . ?
C3B C4B H4B 118.1 . . ?
C5B C4B H4B 118.1 . . ?
C4B C5B C6B 120.6(11) . . ?
C4B C5B Cl1B 123.0(11) . . ?
C6B C5B Cl1B 116.5(11) . . ?
O2B C6B C7B 127.6(16) . . ?
O2B C6B C5B 118.4(14) . . ?
C7B C6B C5B 114.0(9) . . ?
C8B C7B C6B 125.4(14) . . ?
C8B C7B H7B 117.3 . . ?
C6B C7B H7B 117.3 . . ?
C7B C8B C3B 120.4(13) . . ?
C7B C8B H8B 119.8 . . ?
C3B C8B H8B 119.8 . . ?
C1 N1 C10 123.5(3) . . ?
C1 N1 H1 119(3) . . ?
C10 N1 H1 117(3) . . ?
O1 C1 N1 123.8(3) . . ?
O1 C1 C2 123.0(3) . . ?
N1 C1 C2 113.2(3) . . ?
C18 C2 N2 111.8(3) . . ?
C18 C2 C1 114.5(3) . . ?
N2 C2 C1 108.7(3) . . ?
C18 C2 H2 104(2) . . ?
N2 C2 H2 105(2) . . ?
C1 C2 H2 112(2) . . ?
O2A C9A H9A 109.5 . . ?
O2A C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
O2A C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
O2B C9B H9D 109.5 . . ?
O2B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
O2B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
N1 C10 C11 111.4(3) . . ?
N1 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N1 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 112.5(3) . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C17 C12 C13 118.0(5) . . ?
C17 C12 C11 120.9(4) . . ?
C13 C12 C11 121.1(4) . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.5(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.3(6) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 120.7(5) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C22 C18 C19 106.7(3) . . ?
C22 C18 C2 129.4(3) . . ?
C19 C18 C2 123.8(3) . . ?
C22 C18 Fe1 69.4(2) . . ?
C19 C18 Fe1 69.0(2) . . ?
C2 C18 Fe1 128.2(2) . . ?
C20 C19 C18 108.3(3) . . ?
C20 C19 Fe1 69.7(2) . . ?
C18 C19 Fe1 69.5(2) . . ?
C20 C19 H19 125.8 . . ?
C18 C19 H19 125.8 . . ?
Fe1 C19 H19 126.6 . . ?
C19 C20 C21 107.8(4) . . ?
C19 C20 Fe1 69.6(2) . . ?
C21 C20 Fe1 69.7(3) . . ?
C19 C20 H20 126.1 . . ?
C21 C20 H20 126.1 . . ?
Fe1 C20 H20 126.2 . . ?
C22 C21 C20 108.9(3) . . ?
C22 C21 Fe1 69.9(2) . . ?
C20 C21 Fe1 69.3(2) . . ?
C22 C21 H21 125.5 . . ?
C20 C21 H21 125.5 . . ?
Fe1 C21 H21 126.8 . . ?
C21 C22 C18 108.2(3) . . ?
C21 C22 Fe1 69.9(2) . . ?
C18 C22 Fe1 69.26(19) . . ?
C21 C22 H22 125.9 . . ?
C18 C22 H22 125.9 . . ?
Fe1 C22 H22 126.5 . . ?
C27 C23 C24 106.3(5) . . ?
C27 C23 Fe1 68.9(3) . . ?
C24 C23 Fe1 70.1(3) . . ?
C27 C23 H23 126.8 . . ?
C24 C23 H23 126.8 . . ?
Fe1 C23 H23 125.8 . . ?
C25 C24 C23 107.1(5) . . ?
C25 C24 Fe1 69.5(3) . . ?
C23 C24 Fe1 68.9(2) . . ?
C25 C24 H24 126.4 . . ?
C23 C24 H24 126.4 . . ?
Fe1 C24 H24 126.7 . . ?
C26 C25 C24 109.1(6) . . ?
C26 C25 Fe1 69.4(3) . . ?
C24 C25 Fe1 70.0(3) . . ?
C26 C25 H25 125.4 . . ?
C24 C25 H25 125.4 . . ?
Fe1 C25 H25 126.7 . . ?
C27 C26 C25 107.9(6) . . ?
C27 C26 Fe1 69.5(3) . . ?
C25 C26 Fe1 70.6(3) . . ?
C27 C26 H26 126.1 . . ?
C25 C26 H26 126.1 . . ?
Fe1 C26 H26 125.4 . . ?
C26 C27 C23 109.6(5) . . ?
C26 C27 Fe1 70.3(3) . . ?
C23 C27 Fe1 70.1(3) . . ?
C26 C27 H27 125.2 . . ?
C23 C27 H27 125.2 . . ?
Fe1 C27 H27 125.9 . . ?
O3 C28 N2 123.6(4) . . ?
O3 C28 C29 123.8(4) . . ?
N2 C28 C29 112.6(3) . . ?
C28 C29 Cl2B 114.2(5) . . ?
C28 C29 Cl2A 108.6(4) . . ?
C28 C29 H29A 110.0 . . ?
Cl2A C29 H29A 110.0 . . ?
C28 C29 H29B 110.0 . . ?
Cl2A C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
C28 C29 H29C 108.7 . . ?
Cl2B C29 H29C 108.7 . . ?
C28 C29 H29D 108.7 . . ?
Cl2B C29 H29D 108.7 . . ?
H29C C29 H29D 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
C8A C3A C4A C5A 0.4(9) . . . . ?
N2 C3A C4A C5A 180.0(5) . . . . ?
C3A C4A C5A C6A -1.6(8) . . . . ?
C3A C4A C5A Cl1A -179.1(5) . . . . ?
C9A O2A C6A C7A 1.0(10) . . . . ?
C9A O2A C6A C5A -178.0(6) . . . . ?
C4A C5A C6A O2A -179.5(5) . . . . ?
Cl1A C5A C6A O2A -1.9(7) . . . . ?
C4A C5A C6A C7A 1.4(8) . . . . ?
Cl1A C5A C6A C7A 179.0(5) . . . . ?
O2A C6A C7A C8A -179.0(6) . . . . ?
C5A C6A C7A C8A 0.0(9) . . . . ?
C6A C7A C8A C3A -1.1(11) . . . . ?
C4A C3A C8A C7A 0.9(10) . . . . ?
N2 C3A C8A C7A -178.7(6) . . . . ?
C4A C3A N2 C28 -105.2(6) . . . . ?
C8A C3A N2 C28 74.4(7) . . . . ?
C4A C3A N2 C2 81.2(6) . . . . ?
C8A C3A N2 C2 -99.1(6) . . . . ?
C28 N2 C3B C4B 84.6(10) . . . . ?
C2 N2 C3B C4B -81.7(9) . . . . ?
C28 N2 C3B C8B -95.4(10) . . . . ?
C2 N2 C3B C8B 98.3(9) . . . . ?
C8B C3B C4B C5B 0.0(5) . . . . ?
N2 C3B C4B C5B -180.0(3) . . . . ?
C3B C4B C5B C6B 0.1(6) . . . . ?
C3B C4B C5B Cl1B -180.0(3) . . . . ?
C9B O2B C6B C7B 103(2) . . . . ?
C9B O2B C6B C5B -77(2) . . . . ?
C4B C5B C6B O2B -179.8(3) . . . . ?
Cl1B C5B C6B O2B 0.2(4) . . . . ?
C4B C5B C6B C7B -0.2(5) . . . . ?
Cl1B C5B C6B C7B 179.8(3) . . . . ?
O2B C6B C7B C8B 179.8(3) . . . . ?
C5B C6B C7B C8B 0.3(5) . . . . ?
C6B C7B C8B C3B -0.2(6) . . . . ?
C4B C3B C8B C7B 0.0(5) . . . . ?
N2 C3B C8B C7B 180.0(3) . . . . ?
C10 N1 C1 O1 -0.7(6) . . . . ?
C10 N1 C1 C2 177.8(3) . . . . ?
C28 N2 C2 C18 -106.7(4) . . . . ?
C3A N2 C2 C18 67.0(5) . . . . ?
C3B N2 C2 C18 60.3(10) . . . . ?
C28 N2 C2 C1 126.0(4) . . . . ?
C3A N2 C2 C1 -60.4(5) . . . . ?
C3B N2 C2 C1 -67.1(10) . . . . ?
O1 C1 C2 C18 -38.2(5) . . . . ?
N1 C1 C2 C18 143.3(3) . . . . ?
O1 C1 C2 N2 87.6(4) . . . . ?
N1 C1 C2 N2 -90.9(3) . . . . ?
C1 N1 C10 C11 -134.4(4) . . . . ?
N1 C10 C11 C12 64.4(5) . . . . ?
C10 C11 C12 C17 -99.1(5) . . . . ?
C10 C11 C12 C13 78.8(5) . . . . ?
C17 C12 C13 C14 0.1(7) . . . . ?
C11 C12 C13 C14 -177.8(4) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
C13 C14 C15 C16 0.4(8) . . . . ?
C14 C15 C16 C17 -0.6(9) . . . . ?
C13 C12 C17 C16 -0.3(7) . . . . ?
C11 C12 C17 C16 177.7(4) . . . . ?
C15 C16 C17 C12 0.6(8) . . . . ?
N2 C2 C18 C22 -83.3(4) . . . . ?
C1 C2 C18 C22 40.8(5) . . . . ?
N2 C2 C18 C19 94.0(4) . . . . ?
C1 C2 C18 C19 -141.8(3) . . . . ?
N2 C2 C18 Fe1 -177.2(2) . . . . ?
C1 C2 C18 Fe1 -53.0(4) . . . . ?
C22 C18 C19 C20 -0.3(4) . . . . ?
C2 C18 C19 C20 -178.2(3) . . . . ?
Fe1 C18 C19 C20 59.1(3) . . . . ?
C22 C18 C19 Fe1 -59.4(2) . . . . ?
C2 C18 C19 Fe1 122.8(3) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
Fe1 C19 C20 C21 59.5(3) . . . . ?
C18 C19 C20 Fe1 -58.9(3) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
Fe1 C20 C21 C22 58.8(3) . . . . ?
C19 C20 C21 Fe1 -59.4(3) . . . . ?
C20 C21 C22 C18 0.4(5) . . . . ?
Fe1 C21 C22 C18 58.8(3) . . . . ?
C20 C21 C22 Fe1 -58.4(3) . . . . ?
C19 C18 C22 C21 -0.1(4) . . . . ?
C2 C18 C22 C21 177.6(4) . . . . ?
Fe1 C18 C22 C21 -59.2(3) . . . . ?
C19 C18 C22 Fe1 59.2(2) . . . . ?
C2 C18 C22 Fe1 -123.1(4) . . . . ?
C27 C23 C24 C25 0.4(5) . . . . ?
Fe1 C23 C24 C25 -59.2(4) . . . . ?
C27 C23 C24 Fe1 59.6(3) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
Fe1 C24 C25 C26 -58.5(4) . . . . ?
C23 C24 C25 Fe1 58.9(3) . . . . ?
C24 C25 C26 C27 -0.9(7) . . . . ?
Fe1 C25 C26 C27 -59.8(4) . . . . ?
C24 C25 C26 Fe1 58.9(4) . . . . ?
C25 C26 C27 C23 1.1(7) . . . . ?
Fe1 C26 C27 C23 -59.3(4) . . . . ?
C25 C26 C27 Fe1 60.5(4) . . . . ?
C24 C23 C27 C26 -0.9(6) . . . . ?
Fe1 C23 C27 C26 59.5(4) . . . . ?
C24 C23 C27 Fe1 -60.4(3) . . . . ?
C3A N2 C28 O3 -170.3(5) . . . . ?
C3B N2 C28 O3 -162.8(11) . . . . ?
C2 N2 C28 O3 3.3(7) . . . . ?
C3A N2 C28 C29 8.4(7) . . . . ?
C3B N2 C28 C29 15.9(12) . . . . ?
C2 N2 C28 C29 -178.0(4) . . . . ?
O3 C28 C29 Cl2B -4.1(10) . . . . ?
N2 C28 C29 Cl2B 177.2(7) . . . . ?
O3 C28 C29 Cl2A -24.0(9) . . . . ?
N2 C28 C29 Cl2A 157.3(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
N1 H1 O3 0.84(5) 2.20(5) 3.035(4) 171(4) 2_666 yes

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2310690'
loop_
_audit_author_name
_audit_author_address
'Yong WANG'
;OUC
China
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H27 Cl Fe N2 O2 S'
_chemical_formula_weight         534.86

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'
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   15.0583(4)
_cell_length_b                   17.6346(5)
_cell_length_c                   9.3797(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.429(2)
_cell_angle_gamma                90
_cell_volume                     2490.68(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.843
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11883
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.935
_diffrn_reflns_theta_max         68.581
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4468
_reflns_number_gt                3285
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0659P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4468
_refine_ls_number_parameters     466
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.944
_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 0.18115(3) 0.48343(3) 0.43127(5) 0.04982(15) Uani 1 1 d . . . . .
Cl1 Cl 0.54583(5) 0.36333(4) 0.80324(7) 0.0591(2) Uani 1 1 d . . . . .
S1 S 0.33871(5) 0.28431(5) 0.10203(10) 0.0661(2) Uani 1 1 d . . . . .
O1 O 0.58790(13) 0.43923(11) 0.2559(2) 0.0567(5) Uani 1 1 d . . . . .
O2 O 0.55446(12) 0.31097(10) 0.5122(2) 0.0473(5) Uani 1 1 d . . . . .
N2 N 0.44692(13) 0.38212(11) 0.4123(2) 0.0358(4) Uani 1 1 d . . . . .
C2 C 0.47113(16) 0.34626(14) 0.2746(3) 0.0367(5) Uani 1 1 d . . . . .
C3 C 0.49541(16) 0.35845(14) 0.5247(3) 0.0373(5) Uani 1 1 d . . . . .
C4 C 0.47042(19) 0.39144(16) 0.6688(3) 0.0417(6) Uani 1 1 d . . . . .
C1 C 0.56349(16) 0.37537(14) 0.2283(3) 0.0378(5) Uani 1 1 d D . . . .
N1 N 0.61008(14) 0.32526(13) 0.1549(3) 0.0441(5) Uani 1 1 d D . . . .
C5A C 0.6994(3) 0.3355(7) 0.1012(10) 0.044(3) Uani 0.61(2) 1 d D . P A 1
H5A H 0.705671 0.386262 0.062732 0.053 Uiso 0.61(2) 1 calc R U P A 1
H5B H 0.710349 0.299528 0.025090 0.053 Uiso 0.61(2) 1 calc R U P A 1
C6A C 0.7666(4) 0.3235(7) 0.2215(9) 0.055(2) Uani 0.61(2) 1 d D . P A 1
H6A H 0.758682 0.363001 0.292099 0.066 Uiso 0.61(2) 1 calc R U P A 1
H6B H 0.754292 0.275292 0.267159 0.066 Uiso 0.61(2) 1 calc R U P A 1
C7A C 0.8620(5) 0.3239(7) 0.1743(8) 0.063(3) Uani 0.61(2) 1 d D . P A 1
C8A C 0.8970(8) 0.3720(11) 0.076(2) 0.123(5) Uani 0.61(2) 1 d D U P A 1
H8A H 0.860457 0.408456 0.034690 0.148 Uiso 0.61(2) 1 calc R U P A 1
C9A C 0.9847(9) 0.3686(11) 0.036(2) 0.126(5) Uani 0.61(2) 1 d D U P A 1
H9A H 1.006527 0.402143 -0.031391 0.152 Uiso 0.61(2) 1 calc R U P A 1
C10A C 1.0390(6) 0.3161(10) 0.0964(18) 0.097(4) Uani 0.61(2) 1 d D U P A 1
H10A H 1.098275 0.313219 0.069740 0.117 Uiso 0.61(2) 1 calc R U P A 1
C11A C 1.0065(8) 0.2676(12) 0.196(2) 0.113(5) Uani 0.61(2) 1 d D U P A 1
H11A H 1.043850 0.233100 0.241097 0.135 Uiso 0.61(2) 1 calc R U P A 1
C12A C 0.9179(7) 0.2701(8) 0.2282(19) 0.108(7) Uani 0.61(2) 1 d D . P A 1
H12A H 0.895146 0.233711 0.289562 0.130 Uiso 0.61(2) 1 calc R U P A 1
C5B C 0.7016(5) 0.3468(10) 0.116(2) 0.054(5) Uani 0.39(2) 1 d D . P A 2
H5C H 0.712659 0.399299 0.141715 0.065 Uiso 0.39(2) 1 calc R U P A 2
H5D H 0.710103 0.341106 0.014524 0.065 Uiso 0.39(2) 1 calc R U P A 2
C6B C 0.7654(7) 0.2948(13) 0.198(3) 0.087(7) Uani 0.39(2) 1 d D . P A 2
H6C H 0.754659 0.300315 0.299292 0.104 Uiso 0.39(2) 1 calc R U P A 2
H6D H 0.752472 0.242603 0.172450 0.104 Uiso 0.39(2) 1 calc R U P A 2
C7B C 0.8621(7) 0.3102(9) 0.1701(17) 0.089(8) Uani 0.39(2) 1 d D . P A 2
C8B C 0.8913(10) 0.3665(14) 0.083(3) 0.110(6) Uani 0.39(2) 1 d D U P A 2
H8B H 0.849666 0.396859 0.036341 0.132 Uiso 0.39(2) 1 calc R U P A 2
C9B C 0.9798(11) 0.3801(18) 0.060(4) 0.133(8) Uani 0.39(2) 1 d D U P A 2
H9B H 0.997619 0.420101 0.002847 0.159 Uiso 0.39(2) 1 calc R U P A 2
C10B C 1.0410(11) 0.3343(16) 0.124(3) 0.111(7) Uani 0.39(2) 1 d D U P A 2
H10B H 1.101158 0.341486 0.106324 0.133 Uiso 0.39(2) 1 calc R U P A 2
C11B C 1.0141(9) 0.2779(18) 0.213(3) 0.103(7) Uani 0.39(2) 1 d D U P A 2
H11B H 1.055785 0.246454 0.256069 0.124 Uiso 0.39(2) 1 calc R U P A 2
C12B C 0.9254(9) 0.2678(13) 0.2375(19) 0.072(7) Uani 0.39(2) 1 d D . P A 2
H12B H 0.907821 0.230852 0.302257 0.086 Uiso 0.39(2) 1 calc R U P A 2
C13 C 0.40553(16) 0.35824(15) 0.1563(3) 0.0410(6) Uani 1 1 d . . . . .
C14 C 0.39170(18) 0.42229(18) 0.0695(3) 0.0498(7) Uani 1 1 d . . . . .
H14 H 0.422189 0.467917 0.078585 0.060 Uiso 1 1 calc R U . . .
C15 C 0.3253(2) 0.4075(3) -0.0327(4) 0.0744(11) Uani 1 1 d . . . . .
H15 H 0.306117 0.443685 -0.098145 0.089 Uiso 1 1 calc R U . . .
C16 C 0.2919(2) 0.3369(3) -0.0283(4) 0.0785(12) Uani 1 1 d . . . . .
H16 H 0.247928 0.319184 -0.090015 0.094 Uiso 1 1 calc R U . . .
C17 C 0.38331(17) 0.44579(15) 0.4202(3) 0.0381(6) Uani 1 1 d . . . . .
C18 C 0.29364(16) 0.42488(15) 0.4765(3) 0.0410(6) Uani 1 1 d D . . . .
C19 C 0.25612(19) 0.4542(2) 0.6034(3) 0.0528(7) Uani 1 1 d D . . . .
C20 C 0.1695(2) 0.4246(2) 0.6167(4) 0.0661(10) Uani 1 1 d D . . . .
C21 C 0.1532(2) 0.3762(2) 0.5007(5) 0.0706(10) Uani 1 1 d D . . . .
C22 C 0.2297(2) 0.37655(19) 0.4138(4) 0.0605(8) Uani 1 1 d D . . . .
C23A C 0.2133(6) 0.5597(9) 0.2849(15) 0.095(7) Uani 0.65(2) 1 d D . P B 3
H23A H 0.270887 0.565995 0.251607 0.113 Uiso 0.65(2) 1 calc R U P B 3
C24A C 0.1762(11) 0.5975(5) 0.3999(11) 0.094(4) Uani 0.65(2) 1 d D . P B 3
H24A H 0.203511 0.634953 0.454407 0.113 Uiso 0.65(2) 1 calc R U P B 3
C25A C 0.0896(10) 0.5689(11) 0.4196(17) 0.094(6) Uani 0.65(2) 1 d D . P B 3
H25A H 0.050975 0.582693 0.491971 0.113 Uiso 0.65(2) 1 calc R U P B 3
C26A C 0.0719(5) 0.5158(9) 0.3107(15) 0.089(4) Uani 0.65(2) 1 d D . P B 3
H26A H 0.019226 0.489200 0.296501 0.106 Uiso 0.65(2) 1 calc R U P B 3
C27A C 0.1492(8) 0.5107(6) 0.2275(10) 0.073(3) Uani 0.65(2) 1 d D . P B 3
H27A H 0.156464 0.479942 0.147891 0.088 Uiso 0.65(2) 1 calc R U P B 3
C23B C 0.2108(13) 0.5617(14) 0.269(2) 0.074(9) Uani 0.35(2) 1 d D . P B 4
H23B H 0.256235 0.558778 0.202724 0.089 Uiso 0.35(2) 1 calc R U P B 4
C24B C 0.2163(14) 0.5969(13) 0.402(2) 0.117(9) Uani 0.35(2) 1 d D . P B 4
H24B H 0.266806 0.618541 0.442937 0.140 Uiso 0.35(2) 1 calc R U P B 4
C25B C 0.1312(19) 0.5936(16) 0.464(2) 0.108(8) Uani 0.35(2) 1 d D . P B 4
H25B H 0.113713 0.617988 0.546877 0.130 Uiso 0.35(2) 1 calc R U P B 4
C26B C 0.0775(13) 0.547(2) 0.378(4) 0.075(7) Uani 0.35(2) 1 d D . P B 4
H26B H 0.020879 0.529477 0.399259 0.090 Uiso 0.35(2) 1 calc R U P B 4
C27B C 0.1253(14) 0.5317(15) 0.252(2) 0.102(8) Uani 0.35(2) 1 d D . P B 4
H27B H 0.103815 0.506150 0.172434 0.123 Uiso 0.35(2) 1 calc R U P B 4
H1 H 0.5900(15) 0.2812(8) 0.140(3) 0.029(6) Uiso 1 1 d D . . . .
H2 H 0.4729(15) 0.2917(14) 0.294(3) 0.028(6) Uiso 1 1 d . . . . .
H4A H 0.4694(18) 0.4438(17) 0.667(3) 0.046(8) Uiso 1 1 d . . . . .
H4B H 0.4124(18) 0.3713(14) 0.694(3) 0.036(7) Uiso 1 1 d . . . . .
H17A H 0.4104(17) 0.4873(14) 0.479(3) 0.036(7) Uiso 1 1 d . . . . .
H17B H 0.3761(19) 0.4652(16) 0.328(3) 0.050(8) Uiso 1 1 d . . . . .
H19 H 0.2840(19) 0.4875(16) 0.662(3) 0.045(8) Uiso 1 1 d . . . . .
H20 H 0.130(2) 0.440(2) 0.691(4) 0.077(11) Uiso 1 1 d . . . . .
H21 H 0.097(2) 0.349(2) 0.477(4) 0.082(11) Uiso 1 1 d . . . . .
H22 H 0.231(3) 0.356(2) 0.332(5) 0.105(16) Uiso 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 C26B 1.98(3) . ?
Fe1 C23A 1.985(16) . ?
Fe1 C27A 2.025(10) . ?
Fe1 C18 2.026(2) . ?
Fe1 C22 2.029(3) . ?
Fe1 C19 2.029(3) . ?
Fe1 C24A 2.033(10) . ?
Fe1 C20 2.034(3) . ?
Fe1 C25A 2.044(15) . ?
Fe1 C21 2.045(4) . ?
Fe1 C27B 2.057(18) . ?
Fe1 C26A 2.070(8) . ?
Cl1 C4 1.761(3) . ?
S1 C16 1.685(4) . ?
S1 C13 1.721(3) . ?
O1 C1 1.212(3) . ?
O2 C3 1.228(3) . ?
N2 C3 1.345(3) . ?
N2 C17 1.478(3) . ?
N2 C2 1.486(3) . ?
C2 C13 1.495(3) . ?
C2 C1 1.548(3) . ?
C2 H2 0.98(2) . ?
C3 C4 1.521(4) . ?
C4 H4A 0.92(3) . ?
C4 H4B 0.97(3) . ?
C1 N1 1.325(3) . ?
N1 C5A 1.451(5) . ?
N1 C5B 1.477(7) . ?
N1 H1 0.844(10) . ?
C5A C6A 1.525(4) . ?
C5A H5A 0.9700 . ?
C5A H5B 0.9700 . ?
C6A C7A 1.505(6) . ?
C6A H6A 0.9700 . ?
C6A H6B 0.9700 . ?
C7A C8A 1.361(6) . ?
C7A C12A 1.363(6) . ?
C8A C9A 1.376(6) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.356(6) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.358(7) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.371(6) . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9300 . ?
C5B C6B 1.530(5) . ?
C5B H5C 0.9700 . ?
C5B H5D 0.9700 . ?
C6B C7B 1.506(8) . ?
C6B H6C 0.9700 . ?
C6B H6D 0.9700 . ?
C7B C8B 1.363(7) . ?
C7B C12B 1.363(7) . ?
C8B C9B 1.371(7) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.359(7) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.361(7) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.370(7) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
C13 C14 1.407(4) . ?
C14 C15 1.404(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.344(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.499(3) . ?
C17 H17A 1.00(3) . ?
C17 H17B 0.94(3) . ?
C18 C22 1.411(4) . ?
C18 C19 1.419(4) . ?
C19 C20 1.412(4) . ?
C19 H19 0.91(3) . ?
C20 C21 1.402(5) . ?
C20 H20 0.96(4) . ?
C21 C22 1.417(5) . ?
C21 H21 0.99(4) . ?
C22 H22 0.85(4) . ?
C23A C24A 1.389(8) . ?
C23A C27A 1.400(8) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.410(9) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.410(10) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.410(9) . ?
C26A H26A 0.9300 . ?
C27A H27A 0.9300 . ?
C23B C24B 1.397(9) . ?
C23B C27B 1.400(9) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.411(10) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.405(11) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.409(10) . ?
C26B H26B 0.9300 . ?
C27B H27B 0.9300 . ?

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
C23A Fe1 C27A 40.9(3) . . ?
C26B Fe1 C18 175.0(7) . . ?
C23A Fe1 C18 106.4(3) . . ?
C27A Fe1 C18 120.7(3) . . ?
C26B Fe1 C22 142.0(8) . . ?
C23A Fe1 C22 118.9(3) . . ?
C27A Fe1 C22 103.2(3) . . ?
C18 Fe1 C22 40.72(12) . . ?
C26B Fe1 C19 141.0(9) . . ?
C23A Fe1 C19 125.8(4) . . ?
C27A Fe1 C19 159.7(3) . . ?
C18 Fe1 C19 40.97(11) . . ?
C22 Fe1 C19 68.27(14) . . ?
C23A Fe1 C24A 40.4(3) . . ?
C27A Fe1 C24A 67.7(3) . . ?
C18 Fe1 C24A 124.3(5) . . ?
C22 Fe1 C24A 156.9(4) . . ?
C19 Fe1 C24A 112.7(4) . . ?
C26B Fe1 C20 115.6(8) . . ?
C23A Fe1 C20 163.8(4) . . ?
C27A Fe1 C20 155.0(3) . . ?
C18 Fe1 C20 68.82(11) . . ?
C22 Fe1 C20 68.20(15) . . ?
C19 Fe1 C20 40.67(12) . . ?
C24A Fe1 C20 128.7(3) . . ?
C23A Fe1 C25A 68.4(4) . . ?
C27A Fe1 C25A 67.6(4) . . ?
C18 Fe1 C25A 161.6(6) . . ?
C22 Fe1 C25A 157.5(6) . . ?
C19 Fe1 C25A 126.9(5) . . ?
C24A Fe1 C25A 40.5(3) . . ?
C20 Fe1 C25A 111.0(4) . . ?
C26B Fe1 C21 116.1(8) . . ?
C23A Fe1 C21 154.0(4) . . ?
C27A Fe1 C21 118.2(3) . . ?
C18 Fe1 C21 68.64(12) . . ?
C22 Fe1 C21 40.70(14) . . ?
C19 Fe1 C21 68.06(15) . . ?
C24A Fe1 C21 162.4(4) . . ?
C20 Fe1 C21 40.22(16) . . ?
C25A Fe1 C21 123.9(5) . . ?
C26B Fe1 C27B 40.8(5) . . ?
C18 Fe1 C27B 135.9(7) . . ?
C22 Fe1 C27B 117.7(8) . . ?
C19 Fe1 C27B 167.5(6) . . ?
C20 Fe1 C27B 150.6(6) . . ?
C21 Fe1 C27B 124.0(6) . . ?
C23A Fe1 C26A 68.4(4) . . ?
C27A Fe1 C26A 40.3(2) . . ?
C18 Fe1 C26A 156.2(5) . . ?
C22 Fe1 C26A 119.8(5) . . ?
C19 Fe1 C26A 160.0(4) . . ?
C24A Fe1 C26A 67.7(4) . . ?
C20 Fe1 C26A 122.3(3) . . ?
C25A Fe1 C26A 40.1(3) . . ?
C21 Fe1 C26A 105.3(4) . . ?
C16 S1 C13 92.19(18) . . ?
C3 N2 C17 123.0(2) . . ?
C3 N2 C2 114.47(19) . . ?
C17 N2 C2 122.0(2) . . ?
N2 C2 C13 114.8(2) . . ?
N2 C2 C1 109.2(2) . . ?
C13 C2 C1 109.6(2) . . ?
N2 C2 H2 105.4(14) . . ?
C13 C2 H2 107.0(14) . . ?
C1 C2 H2 110.8(14) . . ?
O2 C3 N2 121.8(2) . . ?
O2 C3 C4 122.0(2) . . ?
N2 C3 C4 116.2(2) . . ?
C3 C4 Cl1 111.46(18) . . ?
C3 C4 H4A 111.8(18) . . ?
Cl1 C4 H4A 107.7(18) . . ?
C3 C4 H4B 107.5(15) . . ?
Cl1 C4 H4B 107.5(15) . . ?
H4A C4 H4B 111(2) . . ?
O1 C1 N1 124.7(2) . . ?
O1 C1 C2 121.3(2) . . ?
N1 C1 C2 113.9(2) . . ?
C1 N1 C5A 126.4(6) . . ?
C1 N1 C5B 117.0(8) . . ?
C1 N1 H1 120.5(17) . . ?
C5A N1 H1 113.0(18) . . ?
C5B N1 H1 122.1(18) . . ?
N1 C5A C6A 109.8(6) . . ?
N1 C5A H5A 109.7 . . ?
C6A C5A H5A 109.7 . . ?
N1 C5A H5B 109.7 . . ?
C6A C5A H5B 109.7 . . ?
H5A C5A H5B 108.2 . . ?
C7A C6A C5A 114.3(5) . . ?
C7A C6A H6A 108.7 . . ?
C5A C6A H6A 108.7 . . ?
C7A C6A H6B 108.7 . . ?
C5A C6A H6B 108.7 . . ?
H6A C6A H6B 107.6 . . ?
C8A C7A C12A 116.2(7) . . ?
C8A C7A C6A 125.3(7) . . ?
C12A C7A C6A 118.4(7) . . ?
C7A C8A C9A 122.3(8) . . ?
C7A C8A H8A 118.9 . . ?
C9A C8A H8A 118.9 . . ?
C10A C9A C8A 119.6(8) . . ?
C10A C9A H9A 120.2 . . ?
C8A C9A H9A 120.2 . . ?
C9A C10A C11A 119.7(7) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A C12A 119.2(8) . . ?
C10A C11A H11A 120.4 . . ?
C12A C11A H11A 120.4 . . ?
C7A C12A C11A 122.7(8) . . ?
C7A C12A H12A 118.7 . . ?
C11A C12A H12A 118.7 . . ?
N1 C5B C6B 107.9(8) . . ?
N1 C5B H5C 110.1 . . ?
C6B C5B H5C 110.1 . . ?
N1 C5B H5D 110.1 . . ?
C6B C5B H5D 110.1 . . ?
H5C C5B H5D 108.4 . . ?
C7B C6B C5B 114.1(8) . . ?
C7B C6B H6C 108.7 . . ?
C5B C6B H6C 108.7 . . ?
C7B C6B H6D 108.7 . . ?
C5B C6B H6D 108.7 . . ?
H6C C6B H6D 107.6 . . ?
C8B C7B C12B 116.8(8) . . ?
C8B C7B C6B 123.6(9) . . ?
C12B C7B C6B 119.6(9) . . ?
C7B C8B C9B 122.5(9) . . ?
C7B C8B H8B 118.8 . . ?
C9B C8B H8B 118.8 . . ?
C10B C9B C8B 119.2(10) . . ?
C10B C9B H9B 120.4 . . ?
C8B C9B H9B 120.4 . . ?
C9B C10B C11B 119.8(10) . . ?
C9B C10B H10B 120.1 . . ?
C11B C10B H10B 120.1 . . ?
C10B C11B C12B 119.7(9) . . ?
C10B C11B H11B 120.1 . . ?
C12B C11B H11B 120.1 . . ?
C7B C12B C11B 121.9(9) . . ?
C7B C12B H12B 119.1 . . ?
C11B C12B H12B 119.1 . . ?
C14 C13 C2 129.6(2) . . ?
C14 C13 S1 110.7(2) . . ?
C2 C13 S1 119.6(2) . . ?
C15 C14 C13 110.4(3) . . ?
C15 C14 H14 124.8 . . ?
C13 C14 H14 124.8 . . ?
C16 C15 C14 114.6(3) . . ?
C16 C15 H15 122.7 . . ?
C14 C15 H15 122.7 . . ?
C15 C16 S1 112.1(3) . . ?
C15 C16 H16 123.9 . . ?
S1 C16 H16 123.9 . . ?
N2 C17 C18 114.6(2) . . ?
N2 C17 H17A 108.7(15) . . ?
C18 C17 H17A 110.7(15) . . ?
N2 C17 H17B 107.6(18) . . ?
C18 C17 H17B 108.5(18) . . ?
H17A C17 H17B 106(2) . . ?
C22 C18 C19 107.2(3) . . ?
C22 C18 C17 128.0(3) . . ?
C19 C18 C17 124.8(3) . . ?
C22 C18 Fe1 69.75(17) . . ?
C19 C18 Fe1 69.65(15) . . ?
C17 C18 Fe1 123.69(18) . . ?
C20 C19 C18 108.3(3) . . ?
C20 C19 Fe1 69.85(18) . . ?
C18 C19 Fe1 69.38(15) . . ?
C20 C19 H19 127.6(19) . . ?
C18 C19 H19 124(2) . . ?
Fe1 C19 H19 124.9(18) . . ?
C21 C20 C19 108.2(3) . . ?
C21 C20 Fe1 70.3(2) . . ?
C19 C20 Fe1 69.48(17) . . ?
C21 C20 H20 129(2) . . ?
C19 C20 H20 122(2) . . ?
Fe1 C20 H20 122(2) . . ?
C20 C21 C22 107.8(3) . . ?
C20 C21 Fe1 69.5(2) . . ?
C22 C21 Fe1 69.0(2) . . ?
C20 C21 H21 127(2) . . ?
C22 C21 H21 125(2) . . ?
Fe1 C21 H21 123(2) . . ?
C18 C22 C21 108.6(3) . . ?
C18 C22 Fe1 69.53(17) . . ?
C21 C22 Fe1 70.3(2) . . ?
C18 C22 H22 128(3) . . ?
C21 C22 H22 123(3) . . ?
Fe1 C22 H22 119(3) . . ?
C24A C23A C27A 108.3(6) . . ?
C24A C23A Fe1 71.7(6) . . ?
C27A C23A Fe1 71.1(7) . . ?
C24A C23A H23A 125.9 . . ?
C27A C23A H23A 125.9 . . ?
Fe1 C23A H23A 123.0 . . ?
C23A C24A C25A 108.0(7) . . ?
C23A C24A Fe1 67.9(8) . . ?
C25A C24A Fe1 70.2(7) . . ?
C23A C24A H24A 126.0 . . ?
C25A C24A H24A 126.0 . . ?
Fe1 C24A H24A 127.4 . . ?
C26A C25A C24A 108.2(8) . . ?
C26A C25A Fe1 70.9(7) . . ?
C24A C25A Fe1 69.4(6) . . ?
C26A C25A H25A 125.9 . . ?
C24A C25A H25A 125.9 . . ?
Fe1 C25A H25A 125.4 . . ?
C27A C26A C25A 106.9(8) . . ?
C27A C26A Fe1 68.2(5) . . ?
C25A C26A Fe1 69.0(8) . . ?
C27A C26A H26A 126.6 . . ?
C25A C26A H26A 126.6 . . ?
Fe1 C26A H26A 127.8 . . ?
C23A C27A C26A 108.5(7) . . ?
C23A C27A Fe1 68.0(7) . . ?
C26A C27A Fe1 71.6(5) . . ?
C23A C27A H27A 125.7 . . ?
C26A C27A H27A 125.7 . . ?
Fe1 C27A H27A 126.2 . . ?
C24B C23B C27B 108.5(8) . . ?
C24B C23B Fe1 69.9(12) . . ?
C27B C23B Fe1 68.5(11) . . ?
C24B C23B H23B 125.8 . . ?
C27B C23B H23B 125.8 . . ?
Fe1 C23B H23B 127.4 . . ?
C23B C24B C25B 107.4(9) . . ?
C23B C24B Fe1 71.2(12) . . ?
C25B C24B Fe1 71.0(15) . . ?
C23B C24B H24B 126.3 . . ?
C25B C24B H24B 126.3 . . ?
Fe1 C24B H24B 123.2 . . ?
C26B C25B C24B 108.1(10) . . ?
C26B C25B Fe1 65(2) . . ?
C24B C25B Fe1 69.7(14) . . ?
C26B C25B H25B 126.0 . . ?
C24B C25B H25B 126.0 . . ?
Fe1 C25B H25B 130.7 . . ?
C25B C26B C27B 107.2(10) . . ?
C25B C26B Fe1 75(2) . . ?
C27B C26B Fe1 72.4(14) . . ?
C25B C26B H26B 126.4 . . ?
C27B C26B H26B 126.4 . . ?
Fe1 C26B H26B 118.5 . . ?
C23B C27B C26B 108.0(8) . . ?
C23B C27B Fe1 72.2(12) . . ?
C26B C27B Fe1 66.8(16) . . ?
C23B C27B H27B 126.0 . . ?
C26B C27B H27B 126.0 . . ?
Fe1 C27B H27B 126.5 . . ?

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
C3 N2 C2 C13 166.7(2) . . . . ?
C17 N2 C2 C13 -21.2(3) . . . . ?
C3 N2 C2 C1 -69.7(3) . . . . ?
C17 N2 C2 C1 102.4(2) . . . . ?
C17 N2 C3 O2 -172.1(2) . . . . ?
C2 N2 C3 O2 -0.1(3) . . . . ?
C17 N2 C3 C4 10.3(3) . . . . ?
C2 N2 C3 C4 -177.7(2) . . . . ?
O2 C3 C4 Cl1 8.4(3) . . . . ?
N2 C3 C4 Cl1 -174.02(19) . . . . ?
N2 C2 C1 O1 -33.0(3) . . . . ?
C13 C2 C1 O1 93.6(3) . . . . ?
N2 C2 C1 N1 148.6(2) . . . . ?
C13 C2 C1 N1 -84.8(3) . . . . ?
O1 C1 N1 C5A 3.6(6) . . . . ?
C2 C1 N1 C5A -178.1(4) . . . . ?
O1 C1 N1 C5B 6.2(8) . . . . ?
C2 C1 N1 C5B -175.5(7) . . . . ?
C1 N1 C5A C6A 79.3(10) . . . . ?
N1 C5A C6A C7A 173.3(8) . . . . ?
C5A C6A C7A C8A 40.6(18) . . . . ?
C5A C6A C7A C12A -136.4(14) . . . . ?
C12A C7A C8A C9A -2(2) . . . . ?
C6A C7A C8A C9A -179.1(13) . . . . ?
C7A C8A C9A C10A 0(3) . . . . ?
C8A C9A C10A C11A 0(3) . . . . ?
C9A C10A C11A C12A 3(3) . . . . ?
C8A C7A C12A C11A 5(2) . . . . ?
C6A C7A C12A C11A -177.6(14) . . . . ?
C10A C11A C12A C7A -6(3) . . . . ?
C1 N1 C5B C6B 113.1(17) . . . . ?
N1 C5B C6B C7B -179.7(11) . . . . ?
C5B C6B C7B C8B 1(2) . . . . ?
C5B C6B C7B C12B 180(2) . . . . ?
C12B C7B C8B C9B 0.9(19) . . . . ?
C6B C7B C8B C9B 179.1(14) . . . . ?
C7B C8B C9B C10B 2(3) . . . . ?
C8B C9B C10B C11B -3(4) . . . . ?
C9B C10B C11B C12B 0(4) . . . . ?
C8B C7B C12B C11B -4(3) . . . . ?
C6B C7B C12B C11B 178.0(17) . . . . ?
C10B C11B C12B C7B 3(4) . . . . ?
N2 C2 C13 C14 78.3(3) . . . . ?
C1 C2 C13 C14 -45.1(3) . . . . ?
N2 C2 C13 S1 -106.6(2) . . . . ?
C1 C2 C13 S1 130.0(2) . . . . ?
C16 S1 C13 C14 -1.4(2) . . . . ?
C16 S1 C13 C2 -177.4(2) . . . . ?
C2 C13 C14 C15 177.4(3) . . . . ?
S1 C13 C14 C15 1.9(3) . . . . ?
C13 C14 C15 C16 -1.6(4) . . . . ?
C14 C15 C16 S1 0.5(4) . . . . ?
C13 S1 C16 C15 0.5(3) . . . . ?
C3 N2 C17 C18 -82.9(3) . . . . ?
C2 N2 C17 C18 105.7(3) . . . . ?
N2 C17 C18 C22 -65.6(4) . . . . ?
N2 C17 C18 C19 117.4(3) . . . . ?
N2 C17 C18 Fe1 -155.22(18) . . . . ?
C22 C18 C19 C20 -0.7(3) . . . . ?
C17 C18 C19 C20 176.8(2) . . . . ?
Fe1 C18 C19 C20 59.2(2) . . . . ?
C22 C18 C19 Fe1 -59.9(2) . . . . ?
C17 C18 C19 Fe1 117.6(2) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
Fe1 C19 C20 C21 59.9(2) . . . . ?
C18 C19 C20 Fe1 -58.9(2) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
Fe1 C20 C21 C22 58.6(3) . . . . ?
C19 C20 C21 Fe1 -59.3(2) . . . . ?
C19 C18 C22 C21 0.2(4) . . . . ?
C17 C18 C22 C21 -177.1(3) . . . . ?
Fe1 C18 C22 C21 -59.6(2) . . . . ?
C19 C18 C22 Fe1 59.9(2) . . . . ?
C17 C18 C22 Fe1 -117.5(3) . . . . ?
C20 C21 C22 C18 0.3(4) . . . . ?
Fe1 C21 C22 C18 59.2(2) . . . . ?
C20 C21 C22 Fe1 -58.9(3) . . . . ?
C27A C23A C24A C25A 3.1(16) . . . . ?
Fe1 C23A C24A C25A -58.9(9) . . . . ?
C27A C23A C24A Fe1 62.0(10) . . . . ?
C23A C24A C25A C26A -3.0(17) . . . . ?
Fe1 C24A C25A C26A -60.5(11) . . . . ?
C23A C24A C25A Fe1 57.5(9) . . . . ?
C24A C25A C26A C27A 1.7(16) . . . . ?
Fe1 C25A C26A C27A -57.8(8) . . . . ?
C24A C25A C26A Fe1 59.6(10) . . . . ?
C24A C23A C27A C26A -2.0(15) . . . . ?
Fe1 C23A C27A C26A 60.3(8) . . . . ?
C24A C23A C27A Fe1 -62.4(10) . . . . ?
C25A C26A C27A C23A 0.2(15) . . . . ?
Fe1 C26A C27A C23A -58.2(9) . . . . ?
C25A C26A C27A Fe1 58.3(10) . . . . ?
C27B C23B C24B C25B -4(3) . . . . ?
Fe1 C23B C24B C25B -62(2) . . . . ?
C27B C23B C24B Fe1 57.7(17) . . . . ?
C23B C24B C25B C26B 8(4) . . . . ?
Fe1 C24B C25B C26B -54(3) . . . . ?
C23B C24B C25B Fe1 62.3(18) . . . . ?
C24B C25B C26B C27B -9(4) . . . . ?
Fe1 C25B C26B C27B -66(2) . . . . ?
C24B C25B C26B Fe1 56(3) . . . . ?
C24B C23B C27B C26B -1(3) . . . . ?
Fe1 C23B C27B C26B 57(2) . . . . ?
C24B C23B C27B Fe1 -58.6(18) . . . . ?
C25B C26B C27B C23B 6(4) . . . . ?
Fe1 C26B C27B C23B -60.8(18) . . . . ?
C25B C26B C27B Fe1 67(3) . . . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.047

