# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_sg827_0m
_database_code_depnum_ccdc_archive 'CCDC 1939243'
loop_
_audit_author_name
_audit_author_address
'Stanislav Groysman'
;Wayne State University
United States of America
;
_audit_update_record             
;
2019-07-08 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H17 O'
_chemical_formula_weight         297.36

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5806(7)
_cell_length_b                   10.2480(8)
_cell_length_c                   10.6149(8)
_cell_angle_alpha                95.974(4)
_cell_angle_beta                 112.253(4)
_cell_angle_gamma                102.680(4)
_cell_volume                     824.51(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    569(2)
_cell_measurement_reflns_used    1640
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      27.00

_exptl_crystal_description       blocks
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             314
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9858
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33851
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3583
_reflns_number_gt                1640
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0572P)²+0.2013P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3583
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1190(2) 0.06356(16) 0.36356(17) 0.0597(5) Uani 1 1 d . . .
H1 H 0.0804 0.0329 0.2798 0.090 Uiso 1 1 calc R . .
C1 C 0.3918(5) 0.3182(3) 0.8372(3) 0.0785(9) Uani 1 1 d . . .
H1A H 0.4243 0.3430 0.9324 0.094 Uiso 1 1 calc R . .
C2 C 0.5134(4) 0.3530(3) 0.7831(3) 0.0790(9) Uani 1 1 d . . .
H2 H 0.6282 0.4029 0.8411 0.095 Uiso 1 1 calc R . .
C3 C 0.4649(3) 0.3138(3) 0.6421(3) 0.0611(7) Uani 1 1 d . . .
H3 H 0.5484 0.3363 0.6061 0.073 Uiso 1 1 calc R . .
C4 C 0.2953(3) 0.2423(2) 0.5539(2) 0.0465(6) Uani 1 1 d . . .
C5 C 0.2353(3) 0.1980(2) 0.3971(2) 0.0440(6) Uani 1 1 d . . .
C6 C 0.1367(3) 0.2920(2) 0.3163(2) 0.0438(6) Uani 1 1 d . . .
C7 C 0.0421(3) 0.2551(2) 0.1714(2) 0.0506(6) Uani 1 1 d . . .
C8 C 0.0229(3) 0.1235(3) 0.0847(2) 0.0509(6) Uani 1 1 d . . .
C9 C -0.1511(3) -0.1050(3) -0.0411(2) 0.0582(7) Uani 1 1 d . . .
H9 H -0.2534 -0.1755 -0.0676 0.070 Uiso 1 1 calc R . .
C10 C -0.1283(3) 0.0167(3) 0.0408(2) 0.0602(7) Uani 1 1 d . . .
H10 H -0.2170 0.0275 0.0675 0.072 Uiso 1 1 calc R . .
C11 C 0.1746(4) 0.2094(3) 0.6107(3) 0.0575(7) Uani 1 1 d . . .
H11 H 0.0590 0.1612 0.5530 0.069 Uiso 1 1 calc R . .
C12 C 0.2234(4) 0.2472(3) 0.7513(3) 0.0701(8) Uani 1 1 d . . .
H12 H 0.1408 0.2240 0.7879 0.084 Uiso 1 1 calc R . .
C13 C 0.6725(4) 0.1859(5) 0.2969(4) 0.0966(12) Uani 1 1 d . . .
H13 H 0.7669 0.1831 0.2749 0.116 Uiso 1 1 calc R . .
C14 C 0.5830(5) 0.0728(5) 0.3223(4) 0.0989(12) Uani 1 1 d . . .
H14 H 0.6168 -0.0072 0.3179 0.119 Uiso 1 1 calc R . .
C15 C 0.4416(4) 0.0752(3) 0.3548(3) 0.0720(8) Uani 1 1 d . . .
H15 H 0.3812 -0.0030 0.3722 0.086 Uiso 1 1 calc R . .
C16 C 0.3902(3) 0.1930(2) 0.3613(2) 0.0484(6) Uani 1 1 d . . .
C17 C 0.4841(3) 0.3073(3) 0.3361(3) 0.0629(7) Uani 1 1 d . . .
H17 H 0.4520 0.3880 0.3412 0.075 Uiso 1 1 calc R . .
C18 C 0.6242(4) 0.3044(4) 0.3036(3) 0.0837(10) Uani 1 1 d . . .
H18 H 0.6855 0.3821 0.2863 0.100 Uiso 1 1 calc R . .
C19 C -0.0418(4) 0.3450(3) 0.1040(3) 0.0707(8) Uani 1 1 d . . .
H19 H -0.1053 0.3209 0.0079 0.085 Uiso 1 1 calc R . .
C20 C -0.0349(4) 0.4682(3) 0.1734(3) 0.0756(9) Uani 1 1 d . . .
H20 H -0.0930 0.5262 0.1252 0.091 Uiso 1 1 calc R . .
C21 C 0.0583(4) 0.5043(3) 0.3141(3) 0.0646(7) Uani 1 1 d . . .
H21 H 0.0650 0.5878 0.3626 0.078 Uiso 1 1 calc R . .
C22 C 0.1423(3) 0.4169(2) 0.3840(3) 0.0529(6) Uani 1 1 d . . .
H22 H 0.2051 0.4426 0.4800 0.064 Uiso 1 1 calc R . .


_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
O1 C5 1.430(3) . ?
O1 H1 0.8200 . ?
C1 C12 1.361(4) . ?
C1 C2 1.371(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.379(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(3) . ?
C3 H3 0.9300 . ?
C4 C11 1.382(3) . ?
C4 C5 1.528(3) . ?
C5 C16 1.523(3) . ?
C5 C6 1.536(3) . ?
C6 C22 1.383(3) . ?
C6 C7 1.402(3) . ?
C7 C19 1.385(3) . ?
C7 C8 1.491(3) . ?
C8 C10 1.382(3) . ?
C8 C9 1.385(3) 2 ?
C9 C10 1.374(3) . ?
C9 C8 1.385(3) 2 ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.374(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.355(5) . ?
C13 C18 1.369(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(3) . ?
C17 C18 1.375(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.371(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.363(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(3) . ?
C21 H21 0.9300 . ?
C22 H22 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
C5 O1 H1 109.5 . . ?
C12 C1 C2 119.8(3) . . ?
C12 C1 H1A 120.1 . . ?
C2 C1 H1A 120.1 . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C11 118.1(2) . . ?
C3 C4 C5 122.9(2) . . ?
C11 C4 C5 119.0(2) . . ?
O1 C5 C16 110.15(18) . . ?
O1 C5 C4 103.82(17) . . ?
C16 C5 C4 111.01(18) . . ?
O1 C5 C6 109.89(18) . . ?
C16 C5 C6 109.89(18) . . ?
C4 C5 C6 111.93(18) . . ?
C22 C6 C7 118.1(2) . . ?
C22 C6 C5 120.9(2) . . ?
C7 C6 C5 120.9(2) . . ?
C19 C7 C6 118.3(2) . . ?
C19 C7 C8 117.5(2) . . ?
C6 C7 C8 124.2(2) . . ?
C10 C8 C9 117.7(2) . 2 ?
C10 C8 C7 120.4(2) . . ?
C9 C8 C7 121.8(2) 2 . ?
C10 C9 C8 120.6(2) . 2 ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 2 . ?
C9 C10 C8 121.7(2) . . ?
C9 C10 H10 119.1 . . ?
C8 C10 H10 119.1 . . ?
C12 C11 C4 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C4 C11 H11 119.6 . . ?
C1 C12 C11 120.5(3) . . ?
C1 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C18 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C18 C13 H13 119.9 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 118.2(2) . . ?
C15 C16 C5 121.0(2) . . ?
C17 C16 C5 120.7(2) . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C13 C18 C17 119.4(3) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C7 122.5(3) . . ?
C20 C19 H19 118.7 . . ?
C7 C19 H19 118.7 . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C6 122.2(2) . . ?
C21 C22 H22 118.9 . . ?
C6 C22 H22 118.9 . . ?

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
C12 C1 C2 C3 -1.1(5) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C2 C3 C4 C11 -0.6(4) . . . . ?
C2 C3 C4 C5 179.4(2) . . . . ?
C3 C4 C5 O1 140.1(2) . . . . ?
C11 C4 C5 O1 -40.0(3) . . . . ?
C3 C4 C5 C16 21.8(3) . . . . ?
C11 C4 C5 C16 -158.3(2) . . . . ?
C3 C4 C5 C6 -101.4(3) . . . . ?
C11 C4 C5 C6 78.5(3) . . . . ?
O1 C5 C6 C22 128.7(2) . . . . ?
C16 C5 C6 C22 -109.9(2) . . . . ?
C4 C5 C6 C22 13.9(3) . . . . ?
O1 C5 C6 C7 -52.9(3) . . . . ?
C16 C5 C6 C7 68.4(3) . . . . ?
C4 C5 C6 C7 -167.7(2) . . . . ?
C22 C6 C7 C19 -0.6(3) . . . . ?
C5 C6 C7 C19 -179.0(2) . . . . ?
C22 C6 C7 C8 -179.3(2) . . . . ?
C5 C6 C7 C8 2.3(3) . . . . ?
C19 C7 C8 C10 -78.9(3) . . . . ?
C6 C7 C8 C10 99.8(3) . . . . ?
C19 C7 C8 C9 98.7(3) . . . 2 ?
C6 C7 C8 C9 -82.5(3) . . . 2 ?
C8 C9 C10 C8 -1.2(4) 2 . . . ?
C9 C8 C10 C9 1.1(4) 2 . . . ?
C7 C8 C10 C9 178.9(2) . . . . ?
C3 C4 C11 C12 -0.2(4) . . . . ?
C5 C4 C11 C12 179.9(2) . . . . ?
C2 C1 C12 C11 0.4(5) . . . . ?
C4 C11 C12 C1 0.2(4) . . . . ?
C18 C13 C14 C15 0.2(5) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C14 C15 C16 C5 -179.9(3) . . . . ?
O1 C5 C16 C15 -24.2(3) . . . . ?
C4 C5 C16 C15 90.2(3) . . . . ?
C6 C5 C16 C15 -145.4(2) . . . . ?
O1 C5 C16 C17 156.5(2) . . . . ?
C4 C5 C16 C17 -89.0(3) . . . . ?
C6 C5 C16 C17 35.3(3) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C5 C16 C17 C18 -179.9(2) . . . . ?
C14 C13 C18 C17 -0.1(5) . . . . ?
C16 C17 C18 C13 -0.4(4) . . . . ?
C6 C7 C19 C20 0.4(4) . . . . ?
C8 C7 C19 C20 179.2(3) . . . . ?
C7 C19 C20 C21 0.2(5) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C6 0.3(4) . . . . ?
C7 C6 C22 C21 0.3(4) . . . . ?
C5 C6 C22 C21 178.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.040
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_sg772_0m
_database_code_depnum_ccdc_archive 'CCDC 1939244'
loop_
_audit_author_name
_audit_author_address
'Stanislav Groysman' 'Wayne State University'
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52.50 H49 Cl Fe O4'
_chemical_formula_weight         835.22

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   14.4570(15)
_cell_length_b                   16.9138(18)
_cell_length_c                   17.4369(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4263.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7970
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      27.20

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1756
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9338
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55660
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         27.20
_reflns_number_total             9380
_reflns_number_gt                7970
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1041P)²+12.7949P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         9380
_refine_ls_number_parameters     551
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2324
_refine_ls_wR_factor_gt          0.2277
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.135
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33374(5) 0.59481(5) 0.80929(4) 0.01737(18) Uani 1 1 d . . .
Cl1 Cl 0.0666(4) 0.0298(3) 0.7563(4) 0.091(2) Uani 0.50 1 d P . .
Cl2 Cl 0.1662(3) 0.1197(4) 0.8719(3) 0.081(2) Uani 0.50 1 d P . .
O1 O 0.3087(3) 0.4888(2) 0.8000(3) 0.0332(11) Uani 1 1 d . . .
O2 O 0.3850(3) 0.5993(3) 0.9288(2) 0.0264(9) Uani 1 1 d . . .
O3 O 0.4761(3) 0.6010(3) 0.7698(3) 0.0294(9) Uani 1 1 d . . .
O4 O 0.3122(3) 0.7018(2) 0.7958(2) 0.0222(9) Uani 1 1 d . . .
C2 C 0.2539(4) 0.7675(3) 0.7962(3) 0.0174(11) Uani 1 1 d . . .
C3 C 0.1574(4) 0.7474(4) 0.8251(3) 0.0252(12) Uani 1 1 d . . .
C4 C 0.0772(4) 0.7858(5) 0.7993(4) 0.0354(16) Uani 1 1 d . . .
H4 H 0.0818 0.8260 0.7615 0.042 Uiso 1 1 calc R . .
C5 C -0.0087(5) 0.7658(6) 0.8285(5) 0.051(2) Uani 1 1 d . . .
H5 H -0.0627 0.7909 0.8092 0.061 Uiso 1 1 calc R . .
C6 C -0.0165(6) 0.7094(6) 0.8855(5) 0.054(2) Uani 1 1 d . . .
H6 H -0.0755 0.6969 0.9063 0.065 Uiso 1 1 calc R . .
C7 C 0.0610(6) 0.6714(6) 0.9122(5) 0.054(2) Uani 1 1 d . . .
H7 H 0.0558 0.6321 0.9509 0.064 Uiso 1 1 calc R . .
C8 C 0.1473(4) 0.6909(4) 0.8823(4) 0.0314(15) Uani 1 1 d . . .
H8 H 0.2008 0.6649 0.9015 0.038 Uiso 1 1 calc R . .
C9 C 0.2986(4) 0.8278(4) 0.8527(3) 0.0219(12) Uani 1 1 d . . .
C10 C 0.2499(5) 0.8695(4) 0.9068(4) 0.0311(14) Uani 1 1 d . . .
H10 H 0.1845 0.8640 0.9086 0.037 Uiso 1 1 calc R . .
C11 C 0.2926(5) 0.9191(4) 0.9587(4) 0.0379(16) Uani 1 1 d . . .
H11 H 0.2568 0.9467 0.9957 0.045 Uiso 1 1 calc R . .
C12 C 0.3886(6) 0.9286(4) 0.9566(4) 0.0393(18) Uani 1 1 d . . .
H12 H 0.4193 0.9616 0.9926 0.047 Uiso 1 1 calc R . .
C13 C 0.4376(5) 0.8888(4) 0.9009(4) 0.0341(15) Uani 1 1 d . . .
H13 H 0.5027 0.8959 0.8976 0.041 Uiso 1 1 calc R . .
C14 C 0.3938(4) 0.8388(4) 0.8498(4) 0.0261(13) Uani 1 1 d . . .
H14 H 0.4292 0.8117 0.8122 0.031 Uiso 1 1 calc R . .
C15 C 0.2489(4) 0.8042(3) 0.7154(3) 0.0199(11) Uani 1 1 d . . .
C16 C 0.2505(4) 0.7593(4) 0.6481(3) 0.0196(11) Uani 1 1 d . . .
C17 C 0.2519(4) 0.7986(4) 0.5766(3) 0.0275(13) Uani 1 1 d . . .
H17 H 0.2545 0.7680 0.5309 0.033 Uiso 1 1 calc R . .
C18 C 0.2495(4) 0.8796(4) 0.5711(4) 0.0283(13) Uani 1 1 d . . .
H18 H 0.2504 0.9046 0.5223 0.034 Uiso 1 1 calc R . .
C19 C 0.2459(5) 0.9242(4) 0.6366(4) 0.0320(15) Uani 1 1 d . . .
H19 H 0.2427 0.9802 0.6335 0.038 Uiso 1 1 calc R . .
C20 C 0.2468(4) 0.8869(3) 0.7082(3) 0.0231(12) Uani 1 1 d . . .
H20 H 0.2461 0.9185 0.7533 0.028 Uiso 1 1 calc R . .
C21 C 0.2494(4) 0.6713(4) 0.6455(3) 0.0198(11) Uani 1 1 d . . .
C22 C 0.1803(4) 0.6263(3) 0.6801(3) 0.0223(12) Uani 1 1 d . . .
H22 H 0.1295 0.6523 0.7038 0.027 Uiso 1 1 calc R . .
C23 C 0.1841(4) 0.5445(4) 0.6807(3) 0.0224(12) Uani 1 1 d . . .
H23 H 0.1352 0.5154 0.7036 0.027 Uiso 1 1 calc R . .
C24 C 0.2577(4) 0.5048(3) 0.6488(3) 0.0189(11) Uani 1 1 d . . .
C25 C 0.3225(4) 0.5470(4) 0.6088(3) 0.0244(12) Uani 1 1 d . . .
H25 H 0.3703 0.5200 0.5820 0.029 Uiso 1 1 calc R . .
C26 C 0.3187(4) 0.6302(4) 0.6073(3) 0.0246(13) Uani 1 1 d . . .
H26 H 0.3643 0.6588 0.5796 0.030 Uiso 1 1 calc R . .
C27 C 0.2667(4) 0.4164(3) 0.6540(3) 0.0197(11) Uani 1 1 d . . .
C28 C 0.2749(4) 0.3744(3) 0.7226(3) 0.0187(11) Uani 1 1 d . . .
C29 C 0.2824(4) 0.2906(4) 0.7182(3) 0.0223(12) Uani 1 1 d . . .
H29 H 0.2884 0.2606 0.7640 0.027 Uiso 1 1 calc R . .
C30 C 0.2810(5) 0.2525(4) 0.6483(3) 0.0279(13) Uani 1 1 d . . .
H30 H 0.2853 0.1964 0.6464 0.034 Uiso 1 1 calc R . .
C31 C 0.2736(5) 0.2951(4) 0.5813(3) 0.0307(14) Uani 1 1 d . . .
H31 H 0.2732 0.2686 0.5333 0.037 Uiso 1 1 calc R . .
C32 C 0.2667(4) 0.3752(4) 0.5844(3) 0.0260(13) Uani 1 1 d . . .
H32 H 0.2618 0.4041 0.5379 0.031 Uiso 1 1 calc R . .
C33 C 0.2789(4) 0.4117(3) 0.8039(3) 0.0210(11) Uani 1 1 d . A .
C38 C 0.3513(4) 0.3686(3) 0.8537(3) 0.0189(11) Uani 1 1 d . . .
C39 C 0.4398(4) 0.3610(3) 0.8250(3) 0.0193(11) Uani 1 1 d . . .
H39 H 0.4509 0.3734 0.7726 0.023 Uiso 1 1 calc R . .
C40 C 0.5131(4) 0.3357(4) 0.8702(3) 0.0212(11) Uani 1 1 d . . .
H40 H 0.5737 0.3324 0.8492 0.025 Uiso 1 1 calc R . .
C41 C 0.4975(4) 0.3157(4) 0.9451(3) 0.0263(13) Uani 1 1 d . . .
H41 H 0.5473 0.2978 0.9762 0.032 Uiso 1 1 calc R . .
C42 C 0.4085(4) 0.3213(4) 0.9760(3) 0.0286(14) Uani 1 1 d . . .
H42 H 0.3979 0.3074 1.0280 0.034 Uiso 1 1 calc R . .
C43 C 0.3350(4) 0.3477(4) 0.9300(3) 0.0244(12) Uani 1 1 d . . .
H43 H 0.2743 0.3512 0.9508 0.029 Uiso 1 1 calc R . .
C44 C 0.4406(7) 0.6674(5) 0.9482(5) 0.056(3) Uani 1 1 d . . .
H44A H 0.4122 0.6977 0.9908 0.067 Uiso 1 1 calc R . .
H44B H 0.4482 0.7028 0.9034 0.067 Uiso 1 1 calc R . .
C45 C 0.5328(6) 0.6326(7) 0.9724(6) 0.069(3) Uani 1 1 d . . .
H45A H 0.5676 0.6689 1.0063 0.083 Uiso 1 1 calc R . .
H45B H 0.5714 0.6183 0.9276 0.083 Uiso 1 1 calc R . .
C46 C 0.4983(9) 0.5584(7) 1.0162(8) 0.084(4) Uani 1 1 d . . .
H46A H 0.5476 0.5181 1.0210 0.101 Uiso 1 1 calc R . .
H46B H 0.4747 0.5721 1.0678 0.101 Uiso 1 1 calc R . .
C47 C 0.4244(6) 0.5319(5) 0.9657(4) 0.0421(18) Uani 1 1 d . . .
H47A H 0.4494 0.4949 0.9269 0.051 Uiso 1 1 calc R . .
H47B H 0.3765 0.5039 0.9958 0.051 Uiso 1 1 calc R . .
C48 C 0.5074(4) 0.6692(4) 0.7254(4) 0.0255(12) Uani 1 1 d . . .
H48A H 0.5390 0.7082 0.7587 0.031 Uiso 1 1 calc R . .
H48B H 0.4548 0.6954 0.6994 0.031 Uiso 1 1 calc R . .
C49 C 0.5749(5) 0.6334(4) 0.6668(4) 0.0313(14) Uani 1 1 d . . .
H49A H 0.5420 0.6141 0.6206 0.038 Uiso 1 1 calc R . .
H49B H 0.6227 0.6721 0.6511 0.038 Uiso 1 1 calc R . .
C50 C 0.6167(4) 0.5657(4) 0.7120(4) 0.0298(14) Uani 1 1 d . . .
H50A H 0.6442 0.5255 0.6776 0.036 Uiso 1 1 calc R . .
H50B H 0.6646 0.5847 0.7481 0.036 Uiso 1 1 calc R . .
C51 C 0.5339(5) 0.5332(4) 0.7542(4) 0.0323(15) Uani 1 1 d . . .
H51A H 0.5006 0.4942 0.7221 0.039 Uiso 1 1 calc R . .
H51B H 0.5531 0.5072 0.8025 0.039 Uiso 1 1 calc R . .
C52 C 0.0682(11) 0.1089(11) 0.8220(10) 0.059(5) Uani 0.50 1 d P . .
H52A H 0.0563 0.1585 0.7935 0.071 Uiso 0.50 1 calc PR . .
H52B H 0.0166 0.1015 0.8587 0.071 Uiso 0.50 1 calc PR . .
C94 C 0.1842(3) 0.4076(4) 0.8410(3) 0.0256(12) Uani 1 1 d G . .
C80 C 0.1637(5) 0.4703(4) 0.8896(4) 0.031(3) Uani 0.50 1 d PGU A 1
H80 H 0.2062 0.5127 0.8951 0.037 Uiso 0.50 1 calc PR A 1
C81 C 0.0810(6) 0.4708(5) 0.9303(5) 0.040(4) Uani 0.50 1 d PGU A 1
H81 H 0.0670 0.5137 0.9635 0.048 Uiso 0.50 1 calc PR A 1
C82 C 0.0188(4) 0.4087(6) 0.9223(6) 0.035(3) Uani 0.50 1 d PGU A 1
H82 H -0.0377 0.4090 0.9500 0.042 Uiso 0.50 1 calc PR A 1
C83 C 0.0393(5) 0.3460(6) 0.8736(7) 0.048(6) Uani 0.50 1 d PGU A 1
H83 H -0.0032 0.3035 0.8681 0.058 Uiso 0.50 1 calc PR A 1
C84 C 0.1220(5) 0.3454(4) 0.8329(5) 0.036(3) Uani 0.50 1 d PGU A 1
H84 H 0.1361 0.3026 0.7997 0.044 Uiso 0.50 1 calc PR A 1
C91 C 0.0355(11) 0.4555(10) 0.8855(9) 0.037(3) Uiso 0.50 1 d P A 2
H91 H -0.0026 0.5002 0.8950 0.044 Uiso 0.50 1 calc PR A 2
C90 C 0.1223(10) 0.4664(8) 0.8569(8) 0.028(3) Uiso 0.50 1 d P A 2
H90 H 0.1413 0.5192 0.8473 0.034 Uiso 0.50 1 calc PR A 2
C95 C 0.0017(12) 0.3805(10) 0.9009(9) 0.031(3) Uiso 0.50 1 d P A 2
H95 H -0.0585 0.3737 0.9216 0.037 Uiso 0.50 1 calc PR A 2
C92 C 0.1430(10) 0.3256(9) 0.8580(8) 0.027(3) Uiso 0.50 1 d P A 2
H92 H 0.1799 0.2802 0.8484 0.032 Uiso 0.50 1 calc PR A 2
C93 C 0.0573(13) 0.3155(11) 0.8856(12) 0.038(4) Uiso 0.50 1 d P A 2
H93 H 0.0345 0.2636 0.8948 0.046 Uiso 0.50 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.837(4) . ?
Fe1 O4 1.852(4) . ?
Fe1 O3 2.173(4) . ?
Fe1 O2 2.212(4) . ?
Cl1 C52 1.76(2) . ?
Cl2 C52 1.673(19) . ?
O1 C33 1.374(7) . ?
O2 C47 1.429(8) . ?
O2 C44 1.446(9) . ?
O3 C51 1.445(8) . ?
O3 C48 1.461(7) . ?
O4 C2 1.394(7) . ?
C2 C3 1.522(8) . ?
C2 C15 1.541(7) . ?
C2 C9 1.559(8) . ?
C3 C8 1.388(9) . ?
C3 C4 1.403(9) . ?
C4 C5 1.384(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(9) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.372(9) . ?
C9 C14 1.389(8) . ?
C10 C11 1.380(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.398(8) . ?
C15 C20 1.406(8) . ?
C16 C17 1.413(8) . ?
C16 C21 1.489(8) . ?
C17 C18 1.375(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.389(8) . ?
C21 C22 1.393(8) . ?
C22 C23 1.384(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(8) . ?
C24 C27 1.502(8) . ?
C25 C26 1.410(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.395(8) . ?
C27 C32 1.400(8) . ?
C28 C29 1.424(8) . ?
C28 C33 1.553(7) . ?
C29 C30 1.379(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.361(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C94 1.515(7) . ?
C33 C38 1.543(7) . ?
C38 C39 1.381(7) . ?
C38 C43 1.397(7) . ?
C39 C40 1.388(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.404(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.516(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.551(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.454(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.539(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.516(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.508(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C94 C90 1.367(15) . ?
C94 C80 1.3900 . ?
C94 C84 1.3900 . ?
C94 C92 1.538(16) . ?
C80 C81 1.3900 . ?
C80 H80 0.9500 . ?
C81 C82 1.3900 . ?
C81 H81 0.9500 . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C91 C95 1.38(2) . ?
C91 C90 1.36(2) . ?
C91 H91 0.9500 . ?
C90 H90 0.9500 . ?
C95 C93 1.39(2) . ?
C95 H95 0.9500 . ?
C92 C93 1.34(2) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O4 155.49(18) . . ?
O1 Fe1 O3 101.9(2) . . ?
O4 Fe1 O3 94.15(17) . . ?
O1 Fe1 O2 100.51(18) . . ?
O4 Fe1 O2 98.20(17) . . ?
O3 Fe1 O2 88.84(16) . . ?
C33 O1 Fe1 169.6(4) . . ?
C47 O2 C44 107.9(5) . . ?
C47 O2 Fe1 122.1(4) . . ?
C44 O2 Fe1 115.8(4) . . ?
C51 O3 C48 110.4(4) . . ?
C51 O3 Fe1 124.7(4) . . ?
C48 O3 Fe1 119.9(3) . . ?
C2 O4 Fe1 151.6(4) . . ?
O4 C2 C3 112.2(5) . . ?
O4 C2 C15 110.2(4) . . ?
C3 C2 C15 110.5(5) . . ?
O4 C2 C9 105.9(4) . . ?
C3 C2 C9 108.5(4) . . ?
C15 C2 C9 109.5(4) . . ?
C8 C3 C4 117.5(6) . . ?
C8 C3 C2 119.2(6) . . ?
C4 C3 C2 123.2(5) . . ?
C5 C4 C3 120.6(8) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.4(8) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.0(7) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 119.6(8) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C3 C8 C7 121.7(7) . . ?
C3 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C14 117.7(6) . . ?
C10 C9 C2 123.9(5) . . ?
C14 C9 C2 118.5(5) . . ?
C9 C10 C11 122.3(7) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 119.8(7) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 118.2(6) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 121.2(7) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 120.8(6) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C16 C15 C20 117.8(5) . . ?
C16 C15 C2 123.2(5) . . ?
C20 C15 C2 118.9(5) . . ?
C15 C16 C17 119.1(5) . . ?
C15 C16 C21 124.6(5) . . ?
C17 C16 C21 116.3(5) . . ?
C18 C17 C16 122.0(6) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C17 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 119.8(6) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 121.9(5) . . ?
C19 C20 H20 119.1 . . ?
C15 C20 H20 119.1 . . ?
C26 C21 C22 116.8(5) . . ?
C26 C21 C16 120.5(5) . . ?
C22 C21 C16 122.7(5) . . ?
C23 C22 C21 121.4(6) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 118.7(5) . . ?
C25 C24 C27 119.4(5) . . ?
C23 C24 C27 121.9(5) . . ?
C24 C25 C26 120.2(6) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 121.3(6) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C32 119.3(5) . . ?
C28 C27 C24 124.5(5) . . ?
C32 C27 C24 116.2(5) . . ?
C27 C28 C29 117.9(5) . . ?
C27 C28 C33 125.3(5) . . ?
C29 C28 C33 116.8(5) . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.4(6) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.6(6) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C27 122.0(5) . . ?
C31 C32 H32 119.0 . . ?
C27 C32 H32 119.0 . . ?
O1 C33 C94 110.4(5) . . ?
O1 C33 C38 105.3(4) . . ?
C94 C33 C38 110.5(4) . . ?
O1 C33 C28 110.6(5) . . ?
C94 C33 C28 109.7(4) . . ?
C38 C33 C28 110.3(4) . . ?
C39 C38 C43 118.6(5) . . ?
C39 C38 C33 117.9(5) . . ?
C43 C38 C33 122.8(5) . . ?
C38 C39 C40 122.0(5) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C41 C40 C39 119.5(5) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 120.2(5) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 119.9(5) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C38 C43 C42 119.8(5) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
O2 C44 C45 104.2(7) . . ?
O2 C44 H44A 110.9 . . ?
C45 C44 H44A 110.9 . . ?
O2 C44 H44B 110.9 . . ?
C45 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
C44 C45 C46 99.7(8) . . ?
C44 C45 H45A 111.8 . . ?
C46 C45 H45A 111.8 . . ?
C44 C45 H45B 111.8 . . ?
C46 C45 H45B 111.8 . . ?
H45A C45 H45B 109.6 . . ?
C47 C46 C45 100.8(8) . . ?
C47 C46 H46A 111.6 . . ?
C45 C46 H46A 111.6 . . ?
C47 C46 H46B 111.6 . . ?
C45 C46 H46B 111.6 . . ?
H46A C46 H46B 109.4 . . ?
O2 C47 C46 108.7(7) . . ?
O2 C47 H47A 110.0 . . ?
C46 C47 H47A 110.0 . . ?
O2 C47 H47B 110.0 . . ?
C46 C47 H47B 110.0 . . ?
H47A C47 H47B 108.3 . . ?
O3 C48 C49 103.7(5) . . ?
O3 C48 H48A 111.0 . . ?
C49 C48 H48A 111.0 . . ?
O3 C48 H48B 111.0 . . ?
C49 C48 H48B 111.0 . . ?
H48A C48 H48B 109.0 . . ?
C50 C49 C48 101.8(5) . . ?
C50 C49 H49A 111.4 . . ?
C48 C49 H49A 111.4 . . ?
C50 C49 H49B 111.4 . . ?
C48 C49 H49B 111.4 . . ?
H49A C49 H49B 109.3 . . ?
C51 C50 C49 102.3(5) . . ?
C51 C50 H50A 111.3 . . ?
C49 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
C49 C50 H50B 111.3 . . ?
H50A C50 H50B 109.2 . . ?
O3 C51 C50 105.2(5) . . ?
O3 C51 H51A 110.7 . . ?
C50 C51 H51A 110.7 . . ?
O3 C51 H51B 110.7 . . ?
C50 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
Cl2 C52 Cl1 115.7(8) . . ?
Cl2 C52 H52A 108.4 . . ?
Cl1 C52 H52A 108.4 . . ?
Cl2 C52 H52B 108.4 . . ?
Cl1 C52 H52B 108.4 . . ?
H52A C52 H52B 107.4 . . ?
C90 C94 C80 35.0(6) . . ?
C90 C94 C84 98.4(7) . . ?
C80 C94 C84 120.0 . . ?
C90 C94 C33 130.2(8) . . ?
C80 C94 C33 114.7(4) . . ?
C84 C94 C33 125.2(4) . . ?
C90 C94 C92 111.2(9) . . ?
C80 C94 C92 119.2(7) . . ?
C84 C94 C92 24.1(6) . . ?
C33 C94 C92 118.3(7) . . ?
C94 C80 C81 120.0 . . ?
C94 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C94 120.0 . . ?
C83 C84 H84 120.0 . . ?
C94 C84 H84 120.0 . . ?
C95 C91 C90 121.3(15) . . ?
C95 C91 H91 119.4 . . ?
C90 C91 H91 119.4 . . ?
C91 C90 C94 125.4(13) . . ?
C91 C90 H90 117.3 . . ?
C94 C90 H90 117.3 . . ?
C91 C95 C93 119.0(16) . . ?
C91 C95 H95 120.5 . . ?
C93 C95 H95 120.5 . . ?
C93 C92 C94 122.9(13) . . ?
C93 C92 H92 118.6 . . ?
C94 C92 H92 118.6 . . ?
C92 C93 C95 120.1(17) . . ?
C92 C93 H93 119.9 . . ?
C95 C93 H93 119.9 . . ?

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
O4 Fe1 O1 C33 -79(2) . . . . ?
O3 Fe1 O1 C33 151(2) . . . . ?
O2 Fe1 O1 C33 60(2) . . . . ?
O1 Fe1 O2 C47 24.6(6) . . . . ?
O4 Fe1 O2 C47 -171.3(5) . . . . ?
O3 Fe1 O2 C47 -77.3(5) . . . . ?
O1 Fe1 O2 C44 159.5(5) . . . . ?
O4 Fe1 O2 C44 -36.4(5) . . . . ?
O3 Fe1 O2 C44 57.6(5) . . . . ?
O1 Fe1 O3 C51 -8.9(5) . . . . ?
O4 Fe1 O3 C51 -170.3(5) . . . . ?
O2 Fe1 O3 C51 91.6(5) . . . . ?
O1 Fe1 O3 C48 143.6(4) . . . . ?
O4 Fe1 O3 C48 -17.7(4) . . . . ?
O2 Fe1 O3 C48 -115.9(4) . . . . ?
O1 Fe1 O4 C2 44.0(9) . . . . ?
O3 Fe1 O4 C2 175.1(7) . . . . ?
O2 Fe1 O4 C2 -95.5(7) . . . . ?
Fe1 O4 C2 C3 4.8(10) . . . . ?
Fe1 O4 C2 C15 -118.8(7) . . . . ?
Fe1 O4 C2 C9 123.0(7) . . . . ?
O4 C2 C3 C8 34.6(7) . . . . ?
C15 C2 C3 C8 158.0(5) . . . . ?
C9 C2 C3 C8 -82.0(6) . . . . ?
O4 C2 C3 C4 -148.4(6) . . . . ?
C15 C2 C3 C4 -25.1(7) . . . . ?
C9 C2 C3 C4 94.9(6) . . . . ?
C8 C3 C4 C5 -2.1(9) . . . . ?
C2 C3 C4 C5 -179.1(6) . . . . ?
C3 C4 C5 C6 2.3(11) . . . . ?
C4 C5 C6 C7 -1.7(12) . . . . ?
C5 C6 C7 C8 0.9(12) . . . . ?
C4 C3 C8 C7 1.4(10) . . . . ?
C2 C3 C8 C7 178.5(6) . . . . ?
C6 C7 C8 C3 -0.8(11) . . . . ?
O4 C2 C9 C10 -135.6(6) . . . . ?
C3 C2 C9 C10 -15.0(8) . . . . ?
C15 C2 C9 C10 105.7(6) . . . . ?
O4 C2 C9 C14 42.7(7) . . . . ?
C3 C2 C9 C14 163.3(5) . . . . ?
C15 C2 C9 C14 -76.1(6) . . . . ?
C14 C9 C10 C11 -2.0(10) . . . . ?
C2 C9 C10 C11 176.3(6) . . . . ?
C9 C10 C11 C12 0.6(11) . . . . ?
C10 C11 C12 C13 1.4(11) . . . . ?
C11 C12 C13 C14 -2.0(11) . . . . ?
C12 C13 C14 C9 0.6(10) . . . . ?
C10 C9 C14 C13 1.4(9) . . . . ?
C2 C9 C14 C13 -177.0(5) . . . . ?
O4 C2 C15 C16 36.0(7) . . . . ?
C3 C2 C15 C16 -88.6(6) . . . . ?
C9 C2 C15 C16 152.0(5) . . . . ?
O4 C2 C15 C20 -141.0(5) . . . . ?
C3 C2 C15 C20 94.4(6) . . . . ?
C9 C2 C15 C20 -25.0(7) . . . . ?
C20 C15 C16 C17 1.3(8) . . . . ?
C2 C15 C16 C17 -175.7(5) . . . . ?
C20 C15 C16 C21 -177.8(5) . . . . ?
C2 C15 C16 C21 5.2(8) . . . . ?
C15 C16 C17 C18 -1.6(9) . . . . ?
C21 C16 C17 C18 177.5(5) . . . . ?
C16 C17 C18 C19 0.1(10) . . . . ?
C17 C18 C19 C20 1.5(10) . . . . ?
C18 C19 C20 C15 -1.8(10) . . . . ?
C16 C15 C20 C19 0.4(9) . . . . ?
C2 C15 C20 C19 177.5(5) . . . . ?
C15 C16 C21 C26 -124.2(6) . . . . ?
C17 C16 C21 C26 56.8(7) . . . . ?
C15 C16 C21 C22 56.1(8) . . . . ?
C17 C16 C21 C22 -123.0(6) . . . . ?
C26 C21 C22 C23 4.2(8) . . . . ?
C16 C21 C22 C23 -176.0(5) . . . . ?
C21 C22 C23 C24 1.7(9) . . . . ?
C22 C23 C24 C25 -7.0(8) . . . . ?
C22 C23 C24 C27 175.3(5) . . . . ?
C23 C24 C25 C26 6.4(9) . . . . ?
C27 C24 C25 C26 -175.9(6) . . . . ?
C22 C21 C26 C25 -4.8(9) . . . . ?
C16 C21 C26 C25 175.4(6) . . . . ?
C24 C25 C26 C21 -0.4(10) . . . . ?
C25 C24 C27 C28 120.6(6) . . . . ?
C23 C24 C27 C28 -61.8(8) . . . . ?
C25 C24 C27 C32 -59.3(7) . . . . ?
C23 C24 C27 C32 118.4(6) . . . . ?
C32 C27 C28 C29 -0.4(8) . . . . ?
C24 C27 C28 C29 179.7(5) . . . . ?
C32 C27 C28 C33 178.1(5) . . . . ?
C24 C27 C28 C33 -1.8(9) . . . . ?
C27 C28 C29 C30 -0.3(9) . . . . ?
C33 C28 C29 C30 -179.0(5) . . . . ?
C28 C29 C30 C31 0.8(10) . . . . ?
C29 C30 C31 C32 -0.6(11) . . . . ?
C30 C31 C32 C27 -0.2(10) . . . . ?
C28 C27 C32 C31 0.7(9) . . . . ?
C24 C27 C32 C31 -179.4(6) . . . . ?
Fe1 O1 C33 C94 23(2) . . . . ?
Fe1 O1 C33 C38 -96(2) . . . . ?
Fe1 O1 C33 C28 145(2) . . . . ?
C27 C28 C33 O1 -23.2(8) . . . . ?
C29 C28 C33 O1 155.3(5) . . . . ?
C27 C28 C33 C94 98.7(6) . . . . ?
C29 C28 C33 C94 -82.7(6) . . . . ?
C27 C28 C33 C38 -139.3(6) . . . . ?
C29 C28 C33 C38 39.2(7) . . . . ?
O1 C33 C38 C39 -66.3(6) . . . . ?
C94 C33 C38 C39 174.6(5) . . . . ?
C28 C33 C38 C39 53.1(7) . . . . ?
O1 C33 C38 C43 104.1(6) . . . . ?
C94 C33 C38 C43 -15.1(7) . . . . ?
C28 C33 C38 C43 -136.5(6) . . . . ?
C43 C38 C39 C40 -2.2(9) . . . . ?
C33 C38 C39 C40 168.6(5) . . . . ?
C38 C39 C40 C41 1.8(9) . . . . ?
C39 C40 C41 C42 -0.6(10) . . . . ?
C40 C41 C42 C43 0.0(10) . . . . ?
C39 C38 C43 C42 1.5(9) . . . . ?
C33 C38 C43 C42 -168.8(6) . . . . ?
C41 C42 C43 C38 -0.5(10) . . . . ?
C47 O2 C44 C45 20.9(9) . . . . ?
Fe1 O2 C44 C45 -120.0(6) . . . . ?
O2 C44 C45 C46 -38.4(9) . . . . ?
C44 C45 C46 C47 41.5(10) . . . . ?
C44 O2 C47 C46 6.9(10) . . . . ?
Fe1 O2 C47 C46 144.8(7) . . . . ?
C45 C46 C47 O2 -30.8(11) . . . . ?
C51 O3 C48 C49 12.9(7) . . . . ?
Fe1 O3 C48 C49 -143.2(4) . . . . ?
O3 C48 C49 C50 -33.0(6) . . . . ?
C48 C49 C50 C51 40.5(6) . . . . ?
C48 O3 C51 C50 12.8(7) . . . . ?
Fe1 O3 C51 C50 167.5(4) . . . . ?
C49 C50 C51 O3 -33.4(7) . . . . ?
O1 C33 C94 C90 12.6(10) . . . . ?
C38 C33 C94 C90 128.7(9) . . . . ?
C28 C33 C94 C90 -109.5(9) . . . . ?
O1 C33 C94 C80 -25.0(6) . . . . ?
C38 C33 C94 C80 91.0(6) . . . . ?
C28 C33 C94 C80 -147.1(5) . . . . ?
O1 C33 C94 C84 158.8(6) . . . . ?
C38 C33 C94 C84 -85.2(7) . . . . ?
C28 C33 C94 C84 36.7(7) . . . . ?
O1 C33 C94 C92 -174.0(7) . . . . ?
C38 C33 C94 C92 -57.9(8) . . . . ?
C28 C33 C94 C92 63.9(8) . . . . ?
C90 C94 C80 C81 58.1(11) . . . . ?
C84 C94 C80 C81 0.0 . . . . ?
C33 C94 C80 C81 -176.4(5) . . . . ?
C92 C94 C80 C81 -27.8(7) . . . . ?
C94 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C94 0.0 . . . . ?
C90 C94 C84 C83 -29.5(6) . . . . ?
C80 C94 C84 C83 0.0 . . . . ?
C33 C94 C84 C83 176.0(6) . . . . ?
C92 C94 C84 C83 95.0(16) . . . . ?
C95 C91 C90 C94 0(2) . . . . ?
C80 C94 C90 C91 -109.8(18) . . . . ?
C84 C94 C90 C91 22.2(15) . . . . ?
C33 C94 C90 C91 174.8(11) . . . . ?
C92 C94 C90 C91 1.1(17) . . . . ?
C90 C91 C95 C93 -1(2) . . . . ?
C90 C94 C92 C93 -0.6(17) . . . . ?
C80 C94 C92 C93 37.3(16) . . . . ?
C84 C94 C92 C93 -61.7(19) . . . . ?
C33 C94 C92 C93 -175.2(13) . . . . ?
C94 C92 C93 C95 -1(3) . . . . ?
C91 C95 C93 C92 1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.20
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.125
