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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Fuji1
_database_code_depnum_ccdc_archive 'CCDC 2002361'
loop_
_audit_author_name
_audit_author_address
'Tomoya Ishizuka'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 Cl2 F12 Fe N7 P2'
_chemical_formula_weight         910.25

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           53
_space_group_name_H-M_alt        'P m n a'
_space_group_name_Hall           '-P 2ac 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.5092(14)
_cell_length_b                   10.5574(12)
_cell_length_c                   35.527(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4316.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2065
_cell_measurement_theta_min      8.92
_cell_measurement_theta_max      48.84

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.629
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(G. M. Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'APEX2 v2009.11-0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23471
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.146
_diffrn_reflns_theta_max         28.585
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5328
_reflns_number_gt                4205
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0270P)²+17.0019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5328
_refine_ls_number_parameters     269
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1305
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.37166(6) 0.33533(2) 0.01359(16) Uani 1 2 d S T P . .
Cl1 Cl 0.63705(9) 0.33804(9) 0.55541(2) 0.0279(2) Uani 1 1 d . . . . .
P1 P 0.500000 0.84736(12) 0.24167(4) 0.0163(3) Uani 1 2 d S T P . .
P2 P 1.000000 0.33052(15) 0.45546(4) 0.0263(3) Uani 1 2 d S T P . .
F1 F 0.500000 0.8436(3) 0.19653(8) 0.0263(7) Uani 1 2 d S T P . .
F2 F 0.500000 0.9996(3) 0.24058(9) 0.0355(8) Uani 1 2 d S T P . .
F3 F 0.36183(19) 0.8477(2) 0.24179(7) 0.0369(6) Uani 1 1 d . . . . .
F4 F 0.500000 0.6950(3) 0.24241(9) 0.0324(8) Uani 1 2 d S T P . .
F5 F 0.500000 0.8498(3) 0.28675(8) 0.0301(7) Uani 1 2 d S T P . .
F6 F 1.000000 0.3413(3) 0.40967(9) 0.0307(8) Uani 1 2 d S T P . .
F7 F 0.9009(2) 0.2237(2) 0.45224(7) 0.0417(6) Uani 1 1 d . . . . .
F8 F 1.000000 0.3177(4) 0.49979(10) 0.0450(10) Uani 1 2 d S T P . .
F9 F 1.0986(2) 0.4367(2) 0.45700(7) 0.0381(6) Uani 1 1 d . . . . .
N1 N 0.5938(2) 0.3484(2) 0.40909(8) 0.0138(6) Uani 1 1 d . . . . .
N2 N 0.6320(3) 0.2454(3) 0.33380(8) 0.0173(6) Uani 1 1 d . . . . .
N3 N 0.6322(2) 0.4977(3) 0.34156(7) 0.0150(6) Uani 1 1 d . . . . .
N4 N 0.500000 0.3900(4) 0.27979(12) 0.0221(9) Uani 1 2 d S T P . .
C1 C 0.500000 0.3535(4) 0.38671(12) 0.0115(9) Uani 1 2 d S T P . .
C2 C 0.5615(3) 0.3418(3) 0.44717(9) 0.0155(7) Uani 1 1 d . . . . .
C3 C 0.6243(3) 0.3395(3) 0.48018(9) 0.0184(7) Uani 1 1 d . . . . .
H1 H 0.706843 0.338957 0.480225 0.022 Uiso 1 1 calc R U . . .
C4 C 0.5610(3) 0.3379(3) 0.51319(9) 0.0204(7) Uani 1 1 d . . . . .
C5 C 0.7064(3) 0.3548(3) 0.39004(9) 0.0159(7) Uani 1 1 d . . . . .
H2 H 0.771214 0.348439 0.408701 0.019 Uiso 1 1 calc R U . . .
C6 C 0.7142(3) 0.2475(3) 0.36128(9) 0.0160(7) Uani 1 1 d . . . . .
C7 C 0.8055(3) 0.1624(3) 0.36259(11) 0.0245(8) Uani 1 1 d . . . . .
H3 H 0.860889 0.166888 0.382377 0.029 Uiso 1 1 calc R U . . .
C8 C 0.8159(4) 0.0707(4) 0.33494(12) 0.0296(9) Uani 1 1 d . . . . .
H4 H 0.877135 0.010385 0.335513 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7340(4) 0.0698(4) 0.30649(11) 0.0277(9) Uani 1 1 d . . . . .
H5 H 0.738862 0.009350 0.286741 0.033 Uiso 1 1 calc R U . . .
C10 C 0.6453(3) 0.1571(3) 0.30699(10) 0.0226(8) Uani 1 1 d . . . . .
H6 H 0.590139 0.154782 0.287115 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7144(3) 0.4781(3) 0.36828(9) 0.0148(7) Uani 1 1 d . . . . .
C12 C 0.8052(3) 0.5608(3) 0.37442(10) 0.0199(7) Uani 1 1 d . . . . .
H7 H 0.860766 0.543568 0.393501 0.024 Uiso 1 1 calc R U . . .
C13 C 0.8150(3) 0.6692(4) 0.35264(11) 0.0260(8) Uani 1 1 d . . . . .
H8 H 0.875770 0.728447 0.356782 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7331(4) 0.6882(3) 0.32463(11) 0.0267(9) Uani 1 1 d . . . . .
H9 H 0.738046 0.760531 0.308801 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6445(3) 0.6020(3) 0.31977(10) 0.0218(8) Uani 1 1 d . . . . .
H10 H 0.589679 0.616402 0.300261 0.026 Uiso 1 1 calc R U . . .
C16 C 0.500000 0.4006(6) 0.24841(17) 0.0367(15) Uani 1 2 d S T P . .
C17 C 0.500000 0.4164(8) 0.20672(18) 0.070(3) Uani 1 2 d S TU P . .
H11 H 0.461207 0.495989 0.200128 0.105 Uiso 0.5 1 calc R U P . .
H12 H 0.458529 0.345383 0.195094 0.105 Uiso 0.5 1 calc R U P . .
H13 H 0.580265 0.418174 0.197527 0.105 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.835(4) . ?
Fe1 N4 1.982(4) . ?
Fe1 N2 2.022(3) 7_655 ?
Fe1 N2 2.022(3) . ?
Fe1 N3 2.033(3) 7_655 ?
Fe1 N3 2.033(3) . ?
Cl1 C4 1.737(3) . ?
P1 F3 1.590(2) . ?
P1 F3 1.590(2) 7_655 ?
P1 F5 1.602(3) . ?
P1 F1 1.604(3) . ?
P1 F2 1.608(3) . ?
P1 F4 1.608(3) . ?
P2 F8 1.581(4) . ?
P2 F9 1.596(3) 7_755 ?
P2 F9 1.596(3) . ?
P2 F7 1.608(3) 7_755 ?
P2 F7 1.608(3) . ?
P2 F6 1.631(3) . ?
N1 C1 1.342(4) . ?
N1 C2 1.405(4) . ?
N1 C5 1.464(4) . ?
N2 C10 1.342(4) . ?
N2 C6 1.360(4) . ?
N3 C15 1.353(4) . ?
N3 C11 1.356(4) . ?
N4 C16 1.120(7) . ?
C2 C3 1.378(5) . ?
C2 C2 1.415(7) 7_655 ?
C3 C4 1.381(5) . ?
C3 H1 0.9500 . ?
C4 C4 1.403(8) 7_655 ?
C5 C11 1.517(4) . ?
C5 C6 1.528(4) . ?
C5 H2 1.0000 . ?
C6 C7 1.384(5) . ?
C7 C8 1.385(5) . ?
C7 H3 0.9500 . ?
C8 C9 1.382(6) . ?
C8 H4 0.9500 . ?
C9 C10 1.375(5) . ?
C9 H5 0.9500 . ?
C10 H6 0.9500 . ?
C11 C12 1.379(5) . ?
C12 C13 1.386(5) . ?
C12 H7 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H8 0.9500 . ?
C14 C15 1.377(5) . ?
C14 H9 0.9500 . ?
C15 H10 0.9500 . ?
C16 C17 1.491(9) . ?
C17 H11 0.9800 . ?
C17 H12 0.9800 . ?
C17 H13 0.9800 . ?
C17 H11 0.98(5) 7_655 ?
C17 H12 0.98(6) 7_655 ?
C17 H13 0.980(2) 7_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 N4 179.61(19) . . ?
C1 Fe1 N2 87.58(12) . 7_655 ?
N4 Fe1 N2 92.16(12) . 7_655 ?
C1 Fe1 N2 87.58(12) . . ?
N4 Fe1 N2 92.16(12) . . ?
N2 Fe1 N2 97.42(16) 7_655 . ?
C1 Fe1 N3 87.71(12) . 7_655 ?
N4 Fe1 N3 92.55(11) . 7_655 ?
N2 Fe1 N3 82.66(11) 7_655 7_655 ?
N2 Fe1 N3 175.29(11) . 7_655 ?
C1 Fe1 N3 87.71(12) . . ?
N4 Fe1 N3 92.55(11) . . ?
N2 Fe1 N3 175.28(11) 7_655 . ?
N2 Fe1 N3 82.65(11) . . ?
N3 Fe1 N3 96.88(16) 7_655 . ?
F3 P1 F3 179.6(2) . 7_655 ?
F3 P1 F5 89.84(10) . . ?
F3 P1 F5 89.84(10) 7_655 . ?
F3 P1 F1 90.16(10) . . ?
F3 P1 F1 90.16(10) 7_655 . ?
F5 P1 F1 179.49(18) . . ?
F3 P1 F2 89.87(11) . . ?
F3 P1 F2 89.87(11) 7_655 . ?
F5 P1 F2 90.46(18) . . ?
F1 P1 F2 90.06(17) . . ?
F3 P1 F4 90.13(11) . . ?
F3 P1 F4 90.13(11) 7_655 . ?
F5 P1 F4 89.98(18) . . ?
F1 P1 F4 89.50(17) . . ?
F2 P1 F4 179.56(19) . . ?
F8 P2 F9 91.50(15) . 7_755 ?
F8 P2 F9 91.49(16) . . ?
F9 P2 F9 90.7(2) 7_755 . ?
F8 P2 F7 90.62(16) . 7_755 ?
F9 P2 F7 177.88(16) 7_755 7_755 ?
F9 P2 F7 89.46(13) . 7_755 ?
F8 P2 F7 90.62(16) . . ?
F9 P2 F7 89.46(14) 7_755 . ?
F9 P2 F7 177.88(16) . . ?
F7 P2 F7 90.3(2) 7_755 . ?
F8 P2 F6 179.1(2) . . ?
F9 P2 F6 89.16(14) 7_755 . ?
F9 P2 F6 89.16(14) . . ?
F7 P2 F6 88.73(14) 7_755 . ?
F7 P2 F6 88.72(14) . . ?
C1 N1 C2 111.0(3) . . ?
C1 N1 C5 115.9(3) . . ?
C2 N1 C5 133.0(3) . . ?
C10 N2 C6 116.2(3) . . ?
C10 N2 Fe1 124.3(2) . . ?
C6 N2 Fe1 119.5(2) . . ?
C15 N3 C11 116.8(3) . . ?
C15 N3 Fe1 123.3(2) . . ?
C11 N3 Fe1 119.9(2) . . ?
C16 N4 Fe1 179.9(5) . . ?
N1 C1 N1 107.1(4) . 7_655 ?
N1 C1 Fe1 126.40(19) . . ?
N1 C1 Fe1 126.41(19) 7_655 . ?
C3 C2 N1 132.9(3) . . ?
C3 C2 C2 121.7(2) . 7_655 ?
N1 C2 C2 105.38(18) . 7_655 ?
C2 C3 C4 116.5(3) . . ?
C2 C3 H1 121.8 . . ?
C4 C3 H1 121.8 . . ?
C3 C4 C4 121.9(2) . 7_655 ?
C3 C4 Cl1 117.9(3) . . ?
C4 C4 Cl1 120.28(13) 7_655 . ?
N1 C5 C11 109.2(3) . . ?
N1 C5 C6 109.1(3) . . ?
C11 C5 C6 107.0(3) . . ?
N1 C5 H2 110.5 . . ?
C11 C5 H2 110.5 . . ?
C6 C5 H2 110.5 . . ?
N2 C6 C7 122.8(3) . . ?
N2 C6 C5 116.8(3) . . ?
C7 C6 C5 120.2(3) . . ?
C6 C7 C8 119.7(4) . . ?
C6 C7 H3 120.1 . . ?
C8 C7 H3 120.1 . . ?
C9 C8 C7 117.7(4) . . ?
C9 C8 H4 121.2 . . ?
C7 C8 H4 121.2 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H5 120.3 . . ?
C8 C9 H5 120.3 . . ?
N2 C10 C9 124.0(4) . . ?
N2 C10 H6 118.0 . . ?
C9 C10 H6 118.0 . . ?
N3 C11 C12 122.9(3) . . ?
N3 C11 C5 116.5(3) . . ?
C12 C11 C5 120.6(3) . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H7 120.1 . . ?
C13 C12 H7 120.1 . . ?
C14 C13 C12 117.7(4) . . ?
C14 C13 H8 121.1 . . ?
C12 C13 H8 121.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H9 120.1 . . ?
C13 C14 H9 120.1 . . ?
N3 C15 C14 122.9(3) . . ?
N3 C15 H10 118.5 . . ?
C14 C15 H10 118.5 . . ?
N4 C16 C17 179.3(7) . . ?
C16 C17 H11 109.5 . . ?
C16 C17 H12 109.5 . . ?
H11 C17 H12 109.5 . . ?
C16 C17 H13 109.5 . . ?
H11 C17 H13 109.5 . . ?
H12 C17 H13 109.5 . . ?
C16 C17 H11 109.5(12) . 7_655 ?
H11 C17 H11 54.2 . 7_655 ?
H12 C17 H11 141.0 . 7_655 ?
H13 C17 H11 58.3 . 7_655 ?
C16 C17 H12 109.5(13) . 7_655 ?
H11 C17 H12 141.0 . 7_655 ?
H12 C17 H12 58.3 . 7_655 ?
H13 C17 H12 54.2 . 7_655 ?
H11 C17 H12 109.5 7_655 7_655 ?
C16 C17 H13 109.48(6) . 7_655 ?
H11 C17 H13 58.3 . 7_655 ?
H12 C17 H13 54.2 . 7_655 ?
H13 C17 H13 141.0 . 7_655 ?
H11 C17 H13 109.5 7_655 7_655 ?
H12 C17 H13 109.5 7_655 7_655 ?

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
C2 N1 C1 N1 -1.0(5) . . . 7_655 ?
C5 N1 C1 N1 -179.1(2) . . . 7_655 ?
C2 N1 C1 Fe1 176.4(3) . . . . ?
C5 N1 C1 Fe1 -1.7(5) . . . . ?
N2 Fe1 C1 N1 140.3(4) 7_655 . . . ?
N2 Fe1 C1 N1 42.8(4) . . . . ?
N3 Fe1 C1 N1 -136.9(4) 7_655 . . . ?
N3 Fe1 C1 N1 -40.0(4) . . . . ?
N2 Fe1 C1 N1 -42.8(4) 7_655 . . 7_655 ?
N2 Fe1 C1 N1 -140.3(4) . . . 7_655 ?
N3 Fe1 C1 N1 40.0(4) 7_655 . . 7_655 ?
N3 Fe1 C1 N1 136.9(4) . . . 7_655 ?
C1 N1 C2 C3 -177.4(4) . . . . ?
C5 N1 C2 C3 0.2(6) . . . . ?
C1 N1 C2 C2 0.6(3) . . . 7_655 ?
C5 N1 C2 C2 178.2(3) . . . 7_655 ?
N1 C2 C3 C4 177.3(3) . . . . ?
C2 C2 C3 C4 -0.4(4) 7_655 . . . ?
C2 C3 C4 C4 0.4(4) . . . 7_655 ?
C2 C3 C4 Cl1 -178.8(2) . . . . ?
C1 N1 C5 C11 59.5(4) . . . . ?
C2 N1 C5 C11 -118.0(4) . . . . ?
C1 N1 C5 C6 -57.1(4) . . . . ?
C2 N1 C5 C6 125.4(3) . . . . ?
C10 N2 C6 C7 -1.6(5) . . . . ?
Fe1 N2 C6 C7 178.5(3) . . . . ?
C10 N2 C6 C5 174.7(3) . . . . ?
Fe1 N2 C6 C5 -5.2(4) . . . . ?
N1 C5 C6 N2 59.1(4) . . . . ?
C11 C5 C6 N2 -58.8(4) . . . . ?
N1 C5 C6 C7 -124.5(3) . . . . ?
C11 C5 C6 C7 117.5(4) . . . . ?
N2 C6 C7 C8 0.4(6) . . . . ?
C5 C6 C7 C8 -175.8(3) . . . . ?
C6 C7 C8 C9 1.0(6) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C6 N2 C10 C9 1.5(5) . . . . ?
Fe1 N2 C10 C9 -178.6(3) . . . . ?
C8 C9 C10 N2 -0.1(6) . . . . ?
C15 N3 C11 C12 2.0(5) . . . . ?
Fe1 N3 C11 C12 -178.9(3) . . . . ?
C15 N3 C11 C5 -174.3(3) . . . . ?
Fe1 N3 C11 C5 4.8(4) . . . . ?
N1 C5 C11 N3 -59.2(4) . . . . ?
C6 C5 C11 N3 58.7(4) . . . . ?
N1 C5 C11 C12 124.4(3) . . . . ?
C6 C5 C11 C12 -117.6(3) . . . . ?
N3 C11 C12 C13 -0.2(5) . . . . ?
C5 C11 C12 C13 176.0(3) . . . . ?
C11 C12 C13 C14 -1.5(5) . . . . ?
C12 C13 C14 C15 1.3(6) . . . . ?
C11 N3 C15 C14 -2.2(5) . . . . ?
Fe1 N3 C15 C14 178.7(3) . . . . ?
C13 C14 C15 N3 0.5(6) . . . . ?

_refine_diff_density_max         1.332
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.096



####################################################################### 
# 
# 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_Fuji3
_database_code_depnum_ccdc_archive 'CCDC 2002362'
loop_
_audit_author_name
_audit_author_address
'Tomoya Ishizuka'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H36 Cl4 Fe N6 O14'
_chemical_formula_weight         938.33

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

_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                   12.005(6)
_cell_length_b                   14.781(7)
_cell_length_c                   23.238(11)
_cell_angle_alpha                85.501(6)
_cell_angle_beta                 87.116(6)
_cell_angle_gamma                73.751(6)
_cell_volume                     3945(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6475
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.19

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.728
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(G. M. Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22173
_diffrn_reflns_av_unetI/netI     0.1227
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.438
_diffrn_reflns_theta_max         27.428
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             17133
_reflns_number_gt                9762
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0962P)²+23.2923P] 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         17133
_refine_ls_number_parameters     1242
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.0984
_refine_ls_wR_factor_ref         0.2559
_refine_ls_wR_factor_gt          0.2155
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.027
_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 0.71171(7) 0.70389(6) 0.05651(4) 0.0171(2) Uani 1 1 d . . . . .
Fe2 Fe 0.78187(9) 0.22724(8) 0.56965(4) 0.0290(3) Uani 1 1 d . . . . .
Cl1 Cl 1.15616(15) 0.94002(12) 0.18252(7) 0.0263(4) Uani 1 1 d . . . . .
Cl2 Cl 1.21675(14) 0.74455(12) 0.25266(7) 0.0243(4) Uani 1 1 d . . . . .
Cl3 Cl 1.29313(14) 0.15850(13) 0.78631(7) 0.0303(4) Uani 1 1 d . . . . .
Cl4 Cl 1.24017(18) -0.03757(14) 0.80358(9) 0.0422(5) Uani 1 1 d . . . . .
Cl5 Cl 0.2883(2) 0.46673(16) 0.16137(10) 0.0546(6) Uani 1 1 d . . . . .
Cl6 Cl 1.1565(8) 0.8608(7) -0.0110(3) 0.0299(16) Uani 0.556(14) 1 d D . P A 1
Cl7 Cl 0.7348(2) 0.6187(3) 0.40383(13) 0.0434(10) Uani 0.855(10) 1 d . . P B 1
Cl8 Cl -0.0326(7) 0.2268(5) 0.2832(4) 0.054(2) Uani 0.421(13) 1 d D . P C 1
Cl9 Cl 1.1746(12) 0.8450(11) -0.0104(6) 0.077(5) Uani 0.444(14) 1 d D . P A 2
Cl10 Cl 0.7369(16) 0.563(2) 0.3861(10) 0.061(7) Uani 0.145(10) 1 d D . P B 2
Cl11 Cl 0.0496(15) 0.2151(5) 0.2883(4) 0.118(5) Uani 0.579(13) 1 d D . P C 2
O1 O 0.5804(4) 0.6730(3) 0.0195(2) 0.0286(11) Uani 1 1 d D . . . .
H1 H 0.565(5) 0.672(4) -0.0152(8) 0.043 Uiso 1 1 d D U . . .
H2 H 0.546(5) 0.637(3) 0.0381(19) 0.043 Uiso 1 1 d D U . . .
O2 O 0.6403(4) 0.2767(4) 0.5210(2) 0.0404(14) Uani 1 1 d D . . . .
H3 H 0.591(4) 0.3332(14) 0.521(2) 0.061 Uiso 1 1 d D U . . .
H4 H 0.592(5) 0.247(4) 0.507(4) 0.061 Uiso 1 1 d D U . . .
O3 O 0.5275(10) 0.2664(10) 0.2974(5) 0.137(4) Uani 1 1 d . . . D 1
O4 O 0.5722(7) 0.2693(6) 0.2005(4) 0.089(2) Uani 1 1 d . U . D 1
O5 O 0.5356(9) 0.1623(7) 0.4743(7) 0.167(6) Uani 1 1 d D . . . .
O6 O 0.4331(9) 0.0948(8) 0.4138(5) 0.127(4) Uani 1 1 d . U . . .
O7 O 0.3746(6) 0.4214(5) 0.1188(3) 0.0610(18) Uani 1 1 d . . . . .
O8 O 0.3164(8) 0.5367(6) 0.1875(4) 0.100(3) Uani 1 1 d . . . . .
O9 O 0.2737(8) 0.3946(6) 0.2053(3) 0.086(2) Uani 1 1 d . . . . .
O10 O 0.1774(6) 0.5028(5) 0.1343(3) 0.070(2) Uani 1 1 d . . . . .
O11 O 1.235(2) 0.873(2) 0.0285(13) 0.066(8) Uani 0.556(14) 1 d D . P A 1
O12 O 1.2165(13) 0.8542(12) -0.0657(5) 0.064(5) Uani 0.556(14) 1 d D . P A 1
O13 O 1.0585(10) 0.9480(8) -0.0101(5) 0.059(4) Uani 0.556(14) 1 d D . P A 1
O14 O 1.1092(17) 0.7862(10) 0.0060(10) 0.055(5) Uani 0.556(14) 1 d D U P A 1
O15 O 0.7476(13) 0.5645(9) 0.4590(4) 0.048(3) Uani 0.855(10) 1 d . . P B 1
O16 O 0.8318(8) 0.5830(8) 0.3674(5) 0.049(3) Uani 0.855(10) 1 d . . P B 1
O17 O 0.7283(8) 0.7151(6) 0.4128(4) 0.074(3) Uani 0.855(10) 1 d . . P B 1
O18 O 0.6313(6) 0.6122(8) 0.3785(4) 0.067(3) Uani 0.855(10) 1 d . . P B 1
O19 O 0.081(3) 0.225(4) 0.307(2) 0.145(17) Uani 0.421(13) 1 d D U P C 1
O20 O -0.0976(15) 0.3231(10) 0.2798(8) 0.049(5) Uani 0.421(13) 1 d D . P C 1
O21 O -0.0431(16) 0.1818(10) 0.2330(6) 0.066(6) Uani 0.421(13) 1 d D U P C 1
O22 O -0.076(2) 0.1784(13) 0.3335(8) 0.049(5) Uani 0.421(13) 1 d D . P C 1
O23 O 1.199(2) 0.9010(19) 0.0296(12) 0.037(6) Uani 0.444(14) 1 d D . P A 2
O24 O 1.1536(15) 0.9002(12) -0.0674(6) 0.047(4) Uani 0.444(14) 1 d D U P A 2
O25 O 1.0696(13) 0.8197(14) 0.0019(10) 0.031(4) Uani 0.444(14) 1 d D . P A 2
O26 O 1.2633(13) 0.7604(10) -0.0204(10) 0.087(7) Uani 0.444(14) 1 d D . P A 2
O27 O 0.749(10) 0.542(7) 0.4476(15) 0.063(19) Uani 0.145(10) 1 d D U P B 2
O28 O 0.850(3) 0.551(4) 0.359(3) 0.038(16) Uani 0.145(10) 1 d D U P B 2
O29 O 0.668(6) 0.656(3) 0.367(3) 0.10(3) Uani 0.145(10) 1 d D U P B 2
O30 O 0.682(6) 0.495(4) 0.369(3) 0.12(3) Uani 0.145(10) 1 d D U P B 2
O31 O 0.135(2) 0.240(2) 0.3190(10) 0.175(13) Uani 0.579(13) 1 d D . P C 2
O32 O -0.027(3) 0.2951(15) 0.2581(15) 0.183(14) Uani 0.579(13) 1 d D . P C 2
O33 O 0.119(2) 0.1499(14) 0.2548(7) 0.163(9) Uani 0.579(13) 1 d D U P C 2
O34 O -0.021(2) 0.1724(19) 0.3285(12) 0.124(11) Uani 0.579(13) 1 d D U P C 2
N1 N 0.8592(4) 0.8129(3) 0.0814(2) 0.0140(10) Uani 1 1 d . . . . .
N2 N 0.9027(4) 0.6771(3) 0.1287(2) 0.0155(10) Uani 1 1 d . . . . .
N3 N 0.7600(4) 0.7611(4) -0.0188(2) 0.0174(11) Uani 1 1 d . . . . .
N4 N 0.6139(4) 0.8363(4) 0.0663(2) 0.0189(11) Uani 1 1 d . . . . .
N5 N 0.6705(5) 0.6506(4) 0.1354(2) 0.0201(12) Uani 1 1 d . . . . .
N6 N 0.8138(4) 0.5720(4) 0.0496(2) 0.0183(11) Uani 1 1 d . . . . .
N7 N 0.9814(5) 0.2308(4) 0.6280(2) 0.0254(13) Uani 1 1 d . . . . .
N8 N 0.9407(5) 0.0976(4) 0.6426(2) 0.0256(13) Uani 1 1 d . . . . .
N9 N 0.7466(5) 0.3515(4) 0.6072(2) 0.0269(13) Uani 1 1 d . . . . .
N10 N 0.8776(5) 0.2898(4) 0.5156(2) 0.0293(14) Uani 1 1 d . . . . .
N11 N 0.8215(5) 0.1009(5) 0.5364(3) 0.0341(15) Uani 1 1 d . . . . .
N12 N 0.6912(5) 0.1659(4) 0.6288(3) 0.0293(14) Uani 1 1 d . . . . .
C1 C 0.8309(5) 0.7309(4) 0.0896(3) 0.0171(12) Uani 1 1 d . U . . .
C2 C 0.9475(5) 0.8132(4) 0.1182(3) 0.0136(12) Uani 1 1 d . . . . .
C3 C 1.0023(5) 0.8811(4) 0.1274(3) 0.0169(13) Uani 1 1 d . . . . .
H5 H 0.983661 0.940837 0.106294 0.020 Uiso 1 1 calc R U . . .
C4 C 1.0862(5) 0.8572(4) 0.1692(3) 0.0177(13) Uani 1 1 d . . . . .
C5 C 1.1135(5) 0.7699(4) 0.2002(3) 0.0164(13) Uani 1 1 d . . . . .
C6 C 1.0580(5) 0.7011(4) 0.1907(3) 0.0165(13) Uani 1 1 d . . . . .
H6 H 1.076451 0.641160 0.211571 0.020 Uiso 1 1 calc R U . . .
C7 C 0.9752(5) 0.7257(4) 0.1492(3) 0.0159(12) Uani 1 1 d . . . . .
C8 C 0.7910(5) 0.8827(4) 0.0401(3) 0.0168(13) Uani 1 1 d . . . . .
H7 H 0.820329 0.939926 0.035860 0.020 Uiso 1 1 calc R U . . .
C9 C 0.8004(5) 0.8384(4) -0.0175(3) 0.0141(12) Uani 1 1 d . . . . .
C10 C 0.8450(5) 0.8774(4) -0.0667(3) 0.0205(14) Uani 1 1 d . . . . .
H8 H 0.873748 0.930714 -0.064499 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8472(6) 0.8381(5) -0.1187(3) 0.0242(15) Uani 1 1 d . . . . .
H9 H 0.879419 0.862448 -0.152644 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8013(6) 0.7622(5) -0.1204(3) 0.0223(14) Uani 1 1 d . . . . .
H10 H 0.799011 0.734894 -0.155802 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7591(5) 0.7269(4) -0.0698(3) 0.0206(14) Uani 1 1 d . . . . .
H11 H 0.727499 0.675064 -0.071650 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6642(5) 0.9093(4) 0.0599(3) 0.0189(13) Uani 1 1 d . . . . .
C15 C 0.6040(5) 1.0005(5) 0.0678(3) 0.0204(14) Uani 1 1 d . . . . .
H12 H 0.642885 1.048546 0.064043 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4864(6) 1.0232(5) 0.0815(3) 0.0273(16) Uani 1 1 d . . . . .
H13 H 0.443348 1.086416 0.087566 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4334(6) 0.9503(5) 0.0859(3) 0.0276(16) Uani 1 1 d . . . . .
H14 H 0.352716 0.962643 0.094923 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4997(5) 0.8603(5) 0.0771(3) 0.0218(14) Uani 1 1 d . . . . .
H15 H 0.461661 0.811749 0.078758 0.026 Uiso 1 1 calc R U . . .
C19 C 0.8801(5) 0.5861(4) 0.1457(3) 0.0199(13) Uani 1 1 d . . . . .
H16 H 0.937511 0.549201 0.174587 0.024 Uiso 1 1 calc R U . . .
C20 C 0.7570(6) 0.6035(4) 0.1709(3) 0.0215(14) Uani 1 1 d . . . . .
C21 C 0.7375(6) 0.5689(5) 0.2263(3) 0.0287(16) Uani 1 1 d . . . . .
H17 H 0.800634 0.538854 0.250492 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6246(7) 0.5788(6) 0.2458(3) 0.0385(19) Uani 1 1 d . . . . .
H18 H 0.608348 0.556075 0.283779 0.046 Uiso 1 1 calc R U . . .
C23 C 0.5365(7) 0.6222(6) 0.2094(3) 0.0357(18) Uani 1 1 d . . . . .
H19 H 0.458051 0.628702 0.221593 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5621(6) 0.6566(5) 0.1545(3) 0.0296(16) Uani 1 1 d . . . . .
H20 H 0.499936 0.685581 0.129515 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8858(5) 0.5306(4) 0.0926(3) 0.0196(13) Uani 1 1 d . . . . .
C26 C 0.9548(5) 0.4379(4) 0.0928(3) 0.0215(14) Uani 1 1 d . . . . .
H21 H 1.004272 0.410835 0.123960 0.026 Uiso 1 1 calc R U . . .
C27 C 0.9498(6) 0.3858(5) 0.0467(3) 0.0295(16) Uani 1 1 d . . . . .
H22 H 0.997035 0.322627 0.045132 0.035 Uiso 1 1 calc R U . . .
C28 C 0.8760(6) 0.4267(5) 0.0033(3) 0.0271(15) Uani 1 1 d . . . . .
H23 H 0.870032 0.391735 -0.028443 0.033 Uiso 1 1 calc R U . . .
C29 C 0.8099(6) 0.5193(5) 0.0061(3) 0.0232(14) Uani 1 1 d . . . . .
H24 H 0.759206 0.546845 -0.024573 0.028 Uiso 1 1 calc R U . . .
C30 C 0.9075(6) 0.1820(5) 0.6137(3) 0.0249(15) Uani 1 1 d . U . . .
C31 C 1.0571(5) 0.1792(5) 0.6701(3) 0.0220(14) Uani 1 1 d . . . . .
C32 C 1.1393(6) 0.2001(5) 0.7018(3) 0.0245(15) Uani 1 1 d . . . . .
H25 H 1.156944 0.258999 0.695737 0.029 Uiso 1 1 calc R U . . .
C33 C 1.1951(5) 0.1321(5) 0.7427(3) 0.0248(15) Uani 1 1 d . . . . .
C34 C 1.1702(6) 0.0461(5) 0.7511(3) 0.0263(15) Uani 1 1 d . . . . .
C35 C 1.0877(6) 0.0240(5) 0.7191(3) 0.0260(15) Uani 1 1 d . . . . .
H26 H 1.071388 -0.035422 0.724784 0.031 Uiso 1 1 calc R U . . .
C36 C 1.0311(5) 0.0920(5) 0.6792(3) 0.0223(14) Uani 1 1 d . . . . .
C37 C 0.9546(6) 0.3283(5) 0.6028(3) 0.0262(15) Uani 1 1 d . . . . .
H27 H 1.013752 0.358824 0.614481 0.031 Uiso 1 1 calc R U . . .
C38 C 0.8357(6) 0.3835(5) 0.6230(3) 0.0289(16) Uani 1 1 d . . . . .
C39 C 0.8216(7) 0.4615(5) 0.6528(3) 0.0326(17) Uani 1 1 d . . . . .
H28 H 0.886890 0.479716 0.663860 0.039 Uiso 1 1 calc R U . . .
C40 C 0.7105(8) 0.5137(6) 0.6668(3) 0.040(2) Uani 1 1 d . . . . .
H29 H 0.698004 0.568004 0.688210 0.049 Uiso 1 1 calc R U . . .
C41 C 0.6179(7) 0.4863(6) 0.6492(4) 0.045(2) Uani 1 1 d . . . . .
H30 H 0.540460 0.521891 0.657427 0.054 Uiso 1 1 calc R U . . .
C42 C 0.6399(7) 0.4064(5) 0.6195(3) 0.0365(18) Uani 1 1 d . . . . .
H31 H 0.575490 0.388693 0.606746 0.044 Uiso 1 1 calc R U . . .
C43 C 0.9551(6) 0.3287(5) 0.5373(3) 0.0276(16) Uani 1 1 d . . . . .
C44 C 1.0237(7) 0.3718(6) 0.5035(3) 0.0368(18) Uani 1 1 d . . . . .
H32 H 1.077925 0.396917 0.520554 0.044 Uiso 1 1 calc R U . . .
C45 C 1.0139(8) 0.3791(6) 0.4437(4) 0.048(2) Uani 1 1 d . . . . .
H33 H 1.061307 0.408678 0.419409 0.057 Uiso 1 1 calc R U . . .
C46 C 0.9347(8) 0.3426(7) 0.4211(4) 0.052(2) Uani 1 1 d . . . . .
H34 H 0.924844 0.347337 0.380521 0.062 Uiso 1 1 calc R U . . .
C47 C 0.8686(7) 0.2982(6) 0.4580(3) 0.042(2) Uani 1 1 d . . . . .
H35 H 0.814110 0.272614 0.441589 0.050 Uiso 1 1 calc R U . . .
C48 C 0.8662(6) 0.0357(5) 0.6353(3) 0.0302(16) Uani 1 1 d . . . . .
H36 H 0.896916 -0.026578 0.657405 0.036 Uiso 1 1 calc R U . . .
C49 C 0.8609(6) 0.0216(6) 0.5714(3) 0.0357(18) Uani 1 1 d . . . . .
C50 C 0.8885(7) -0.0684(6) 0.5526(4) 0.045(2) Uani 1 1 d . . . . .
H37 H 0.915857 -0.122102 0.578639 0.054 Uiso 1 1 calc R U . . .
C51 C 0.8752(7) -0.0785(7) 0.4947(4) 0.050(2) Uani 1 1 d . . . . .
H38 H 0.893270 -0.139565 0.480413 0.060 Uiso 1 1 calc R U . . .
C52 C 0.8362(7) -0.0003(7) 0.4588(4) 0.050(2) Uani 1 1 d . . . . .
H39 H 0.827202 -0.005992 0.418991 0.059 Uiso 1 1 calc R U . . .
C53 C 0.8095(7) 0.0880(7) 0.4806(4) 0.045(2) Uani 1 1 d . . . . .
H40 H 0.781384 0.142116 0.454996 0.054 Uiso 1 1 calc R U . . .
C54 C 0.7442(6) 0.0839(5) 0.6567(3) 0.0292(16) Uani 1 1 d . . . . .
C55 C 0.6915(7) 0.0414(6) 0.7008(3) 0.0349(18) Uani 1 1 d . . . . .
H41 H 0.731660 -0.017562 0.719259 0.042 Uiso 1 1 calc R U . . .
C56 C 0.5782(7) 0.0868(6) 0.7176(4) 0.0388(19) Uani 1 1 d . . . . .
H42 H 0.539849 0.060887 0.748732 0.047 Uiso 1 1 calc R U . . .
C57 C 0.5233(7) 0.1699(6) 0.6882(4) 0.042(2) Uani 1 1 d . . . . .
H43 H 0.445587 0.202237 0.698451 0.051 Uiso 1 1 calc R U . . .
C58 C 0.5810(6) 0.2066(6) 0.6436(3) 0.0358(18) Uani 1 1 d . . . . .
H44 H 0.540600 0.263090 0.622631 0.043 Uiso 1 1 calc R U . . .
C59 C 0.4422(12) 0.1818(10) 0.2333(7) 0.112(5) Uani 1 1 d . . . D 1
H76 H 0.373249 0.191521 0.259018 0.167 Uiso 1 1 calc R U . D 1
H77 H 0.487743 0.115442 0.237368 0.167 Uiso 1 1 calc R U . D 1
H78 H 0.418298 0.198202 0.193251 0.167 Uiso 1 1 calc R U . D 1
C60 C 0.5129(12) 0.2418(10) 0.2486(6) 0.088(4) Uani 1 1 d . . . D 1
C61 C 0.6513(17) 0.3249(14) 0.2127(9) 0.158(8) Uani 1 1 d . . . D 1
H79 H 0.712486 0.288284 0.239100 0.190 Uiso 1 1 calc R U . D 1
H80 H 0.608500 0.384080 0.230332 0.190 Uiso 1 1 calc R U . D 1
C62 C 0.705(2) 0.3467(16) 0.1519(8) 0.222(15) Uani 1 1 d . . . D 1
H81 H 0.726372 0.289531 0.130429 0.333 Uiso 1 1 calc R U . D 1
H82 H 0.774626 0.367375 0.156997 0.333 Uiso 1 1 calc R U . D 1
H83 H 0.648173 0.396780 0.130312 0.333 Uiso 1 1 calc R U . D 1
C63 C 0.3515(13) 0.2491(12) 0.4390(8) 0.134(6) Uani 1 1 d . . . . .
H53 H 0.302430 0.251157 0.474172 0.202 Uiso 1 1 calc R U . . .
H54 H 0.306852 0.245047 0.405608 0.202 Uiso 1 1 calc R U . . .
H55 H 0.377547 0.306463 0.433999 0.202 Uiso 1 1 calc R U . . .
C64 C 0.4515(12) 0.1670(11) 0.4439(7) 0.111(5) Uani 1 1 d D . . . .
C65 C 0.5270(14) -0.0021(11) 0.4168(6) 0.108(5) Uani 1 1 d D . . . .
H56 H 0.569929 -0.012512 0.453155 0.130 Uiso 1 1 calc R U . . .
H57 H 0.492226 -0.054822 0.413684 0.130 Uiso 1 1 calc R U . . .
C66 C 0.6022(12) 0.0076(12) 0.3668(6) 0.112(5) Uani 1 1 d D . . . .
H58 H 0.556806 0.019891 0.331704 0.169 Uiso 1 1 calc R U . . .
H59 H 0.665087 -0.050913 0.363977 0.169 Uiso 1 1 calc R U . . .
H60 H 0.635088 0.060230 0.371068 0.169 Uiso 1 1 calc R U . . .
O37 O 0.0371(6) 0.4622(5) 0.2533(3) 0.0625(18) Uani 1 1 d D . . . .
H72 H 0.043(9) 0.400(2) 0.257(5) 0.094 Uiso 1 1 d D U . . .
H71 H 0.093(7) 0.456(7) 0.225(4) 0.094 Uiso 1 1 d D U . . .
O38 O 0.4701(5) 0.7621(4) -0.0751(3) 0.0454(15) Uani 1 1 d D . . . .
H66 H 0.455(7) 0.725(5) -0.102(3) 0.068 Uiso 1 1 d D U . . .
H65 H 0.393(3) 0.796(5) -0.072(3) 0.068 Uiso 1 1 d D U . . .
O39 O 0.3200(14) 0.6656(10) 0.0954(9) 0.279(11) Uani 1 1 d D . . . .
H68 H 0.298709 0.608440 0.107430 0.419 Uiso 1 1 d D U . . .
H67 H 0.267(4) 0.680(2) 0.0678(18) 0.419 Uiso 1 1 d D U . . .
O41 O 0.5132(13) 0.5239(9) 0.0531(6) 0.174(5) Uani 1 1 d D U . . .
H74 H 0.537(7) 0.459(4) 0.063(11) 0.262 Uiso 1 1 d D U . . .
H73 H 0.438(2) 0.521(4) 0.0496(11) 0.262 Uiso 1 1 d D U . . .
O40 O 0.5928(8) 0.4454(5) 0.4681(5) 0.118(4) Uani 1 1 d D . . . .
H69 H 0.602(2) 0.5029(18) 0.4735(19) 0.177 Uiso 1 1 d D U . . .
H70 H 0.592(17) 0.455(6) 0.4290(10) 0.177 Uiso 1 1 d D U . . .
O35 O 0.6550(12) 0.3372(13) 0.3515(7) 0.153(13) Uani 0.56(3) 1 d D . P E 1
H84 H 0.706(17) 0.33(2) 0.321(7) 0.229 Uiso 0.5643 1 d D U P E 1
H85 H 0.608974 0.304029 0.334882 0.229 Uiso 0.5643 1 d D U P E 1
O36 O 0.725(3) 0.2163(15) 0.3552(8) 0.148(16) Uani 0.44(3) 1 d D . P E 2
H86 H 0.696155 0.257195 0.323606 0.222 Uiso 0.4357 1 d D U P E 2
H87 H 0.76(4) 0.167(10) 0.334(3) 0.222 Uiso 0.4357 1 d D U P E 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 C1 1.810(6) . ?
Fe1 N4 2.005(5) . ?
Fe1 N6 2.005(5) . ?
Fe1 O1 2.007(5) . ?
Fe1 N3 2.014(5) . ?
Fe1 N5 2.031(5) . ?
Fe2 C30 1.804(7) . ?
Fe2 N11 2.000(6) . ?
Fe2 N10 2.005(6) . ?
Fe2 O2 2.016(5) . ?
Fe2 N9 2.024(6) . ?
Fe2 N12 2.025(6) . ?
Cl1 C4 1.720(6) . ?
Cl2 C5 1.727(6) . ?
Cl3 C33 1.734(7) . ?
Cl4 C34 1.735(7) . ?
Cl5 O8 1.366(7) . ?
Cl5 O10 1.445(7) . ?
Cl5 O7 1.453(7) . ?
Cl5 O9 1.457(8) . ?
Cl6 O14 1.398(13) . ?
Cl6 O11 1.411(16) . ?
Cl6 O12 1.424(11) . ?
Cl6 O13 1.483(12) . ?
Cl7 O16 1.406(10) . ?
Cl7 O18 1.431(8) . ?
Cl7 O17 1.436(9) . ?
Cl7 O15 1.448(9) . ?
Cl8 O21 1.414(13) . ?
Cl8 O20 1.417(14) . ?
Cl8 O22 1.469(16) . ?
Cl8 O19 1.49(2) . ?
Cl9 O23 1.387(16) . ?
Cl9 O25 1.421(15) . ?
Cl9 O26 1.424(15) . ?
Cl9 O24 1.495(14) . ?
Cl10 O28 1.43(2) . ?
Cl10 O29 1.44(2) . ?
Cl10 O30 1.44(2) . ?
Cl10 O27 1.44(2) . ?
Cl11 O33 1.354(15) . ?
Cl11 O31 1.427(16) . ?
Cl11 O32 1.435(15) . ?
Cl11 O34 1.458(17) . ?
O1 H1 0.840(10) . ?
O1 H2 0.843(10) . ?
O2 H3 0.88(2) . ?
O2 H4 0.909(17) . ?
O3 C60 1.251(15) . ?
O4 C60 1.391(15) . ?
O4 C61 1.469(15) . ?
O5 C64 1.243(12) . ?
O6 C64 1.394(15) . ?
O6 C65 1.555(17) . ?
N1 C1 1.344(8) . ?
N1 C2 1.397(7) . ?
N1 C8 1.450(8) . ?
N2 C1 1.335(8) . ?
N2 C7 1.394(7) . ?
N2 C19 1.466(8) . ?
N3 C13 1.326(8) . ?
N3 C9 1.364(7) . ?
N4 C18 1.332(8) . ?
N4 C14 1.372(8) . ?
N5 C24 1.336(8) . ?
N5 C20 1.355(9) . ?
N6 C29 1.334(8) . ?
N6 C25 1.348(8) . ?
N7 C30 1.358(9) . ?
N7 C31 1.396(8) . ?
N7 C37 1.466(9) . ?
N8 C30 1.336(9) . ?
N8 C36 1.392(9) . ?
N8 C48 1.471(9) . ?
N9 C42 1.340(9) . ?
N9 C38 1.361(9) . ?
N10 C47 1.342(9) . ?
N10 C43 1.358(9) . ?
N11 C53 1.346(10) . ?
N11 C49 1.356(10) . ?
N12 C58 1.331(9) . ?
N12 C54 1.335(9) . ?
C2 C3 1.379(8) . ?
C2 C7 1.393(8) . ?
C3 C4 1.388(9) . ?
C3 H5 0.9500 . ?
C4 C5 1.392(9) . ?
C5 C6 1.399(8) . ?
C6 C7 1.375(9) . ?
C6 H6 0.9500 . ?
C8 C14 1.518(8) . ?
C8 C9 1.521(8) . ?
C8 H7 1.0000 . ?
C9 C10 1.392(8) . ?
C10 C11 1.377(9) . ?
C10 H8 0.9500 . ?
C11 C12 1.385(9) . ?
C11 H9 0.9500 . ?
C12 C13 1.379(9) . ?
C12 H10 0.9500 . ?
C13 H11 0.9500 . ?
C14 C15 1.361(9) . ?
C15 C16 1.383(9) . ?
C15 H12 0.9500 . ?
C16 C17 1.392(10) . ?
C16 H13 0.9500 . ?
C17 C18 1.370(9) . ?
C17 H14 0.9500 . ?
C18 H15 0.9500 . ?
C19 C20 1.523(9) . ?
C19 C25 1.523(9) . ?
C19 H16 1.0000 . ?
C20 C21 1.381(9) . ?
C21 C22 1.379(10) . ?
C21 H17 0.9500 . ?
C22 C23 1.369(12) . ?
C22 H18 0.9500 . ?
C23 C24 1.388(10) . ?
C23 H19 0.9500 . ?
C24 H20 0.9500 . ?
C25 C26 1.389(9) . ?
C26 C27 1.380(10) . ?
C26 H21 0.9500 . ?
C27 C28 1.363(10) . ?
C27 H22 0.9500 . ?
C28 C29 1.382(9) . ?
C28 H23 0.9500 . ?
C29 H24 0.9500 . ?
C31 C32 1.375(9) . ?
C31 C36 1.406(9) . ?
C32 C33 1.379(10) . ?
C32 H25 0.9500 . ?
C33 C34 1.381(10) . ?
C34 C35 1.391(10) . ?
C35 C36 1.367(9) . ?
C35 H26 0.9500 . ?
C37 C38 1.505(9) . ?
C37 C43 1.521(9) . ?
C37 H27 1.0000 . ?
C38 C39 1.358(10) . ?
C39 C40 1.378(11) . ?
C39 H28 0.9500 . ?
C40 C41 1.375(12) . ?
C40 H29 0.9500 . ?
C41 C42 1.370(11) . ?
C41 H30 0.9500 . ?
C42 H31 0.9500 . ?
C43 C44 1.361(10) . ?
C44 C45 1.393(11) . ?
C44 H32 0.9500 . ?
C45 C46 1.362(13) . ?
C45 H33 0.9500 . ?
C46 C47 1.390(12) . ?
C46 H34 0.9500 . ?
C47 H35 0.9500 . ?
C48 C54 1.516(10) . ?
C48 C49 1.522(10) . ?
C48 H36 1.0000 . ?
C49 C50 1.378(11) . ?
C50 C51 1.387(12) . ?
C50 H37 0.9500 . ?
C51 C52 1.356(13) . ?
C51 H38 0.9500 . ?
C52 C53 1.384(12) . ?
C52 H39 0.9500 . ?
C53 H40 0.9500 . ?
C54 C55 1.379(10) . ?
C55 C56 1.389(11) . ?
C55 H41 0.9500 . ?
C56 C57 1.368(12) . ?
C56 H42 0.9500 . ?
C57 C58 1.377(11) . ?
C57 H43 0.9500 . ?
C58 H44 0.9500 . ?
C59 C60 1.461(18) . ?
C59 H76 0.9800 . ?
C59 H77 0.9800 . ?
C59 H78 0.9800 . ?
C61 C62 1.57(2) . ?
C61 H79 0.9900 . ?
C61 H80 0.9900 . ?
C62 H81 0.9800 . ?
C62 H82 0.9800 . ?
C62 H83 0.9800 . ?
C63 C64 1.450(19) . ?
C63 H53 0.9800 . ?
C63 H54 0.9800 . ?
C63 H55 0.9800 . ?
C65 C66 1.459(14) . ?
C65 H56 0.9900 . ?
C65 H57 0.9900 . ?
C66 H58 0.9800 . ?
C66 H59 0.9800 . ?
C66 H60 0.9800 . ?
O37 H72 0.90(2) . ?
O37 H71 0.91(2) . ?
O38 H66 0.91(2) . ?
O38 H65 0.92(2) . ?
O39 H68 0.967(9) . ?
O39 H67 0.89(2) . ?
O41 H74 0.936(18) . ?
O41 H73 0.93(2) . ?
O40 H69 0.90(2) . ?
O40 H70 0.91(2) . ?
O35 H84 0.899(11) . ?
O35 H85 0.947(10) . ?
O36 H86 0.928(10) . ?
O36 H87 0.899(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 N4 89.6(2) . . ?
C1 Fe1 N6 88.1(2) . . ?
N4 Fe1 N6 177.5(2) . . ?
C1 Fe1 O1 179.6(3) . . ?
N4 Fe1 O1 90.8(2) . . ?
N6 Fe1 O1 91.5(2) . . ?
C1 Fe1 N3 88.2(2) . . ?
N4 Fe1 N3 83.3(2) . . ?
N6 Fe1 N3 97.7(2) . . ?
O1 Fe1 N3 91.7(2) . . ?
C1 Fe1 N5 87.8(2) . . ?
N4 Fe1 N5 95.7(2) . . ?
N6 Fe1 N5 83.2(2) . . ?
O1 Fe1 N5 92.3(2) . . ?
N3 Fe1 N5 175.9(2) . . ?
C30 Fe2 N11 87.6(3) . . ?
C30 Fe2 N10 88.3(3) . . ?
N11 Fe2 N10 99.1(2) . . ?
C30 Fe2 O2 179.2(3) . . ?
N11 Fe2 O2 92.2(3) . . ?
N10 Fe2 O2 92.5(2) . . ?
C30 Fe2 N9 89.6(3) . . ?
N11 Fe2 N9 176.8(3) . . ?
N10 Fe2 N9 82.1(2) . . ?
O2 Fe2 N9 90.6(2) . . ?
C30 Fe2 N12 88.5(3) . . ?
N11 Fe2 N12 83.0(2) . . ?
N10 Fe2 N12 176.0(2) . . ?
O2 Fe2 N12 90.8(2) . . ?
N9 Fe2 N12 95.6(2) . . ?
O8 Cl5 O10 110.5(5) . . ?
O8 Cl5 O7 113.9(5) . . ?
O10 Cl5 O7 109.0(4) . . ?
O8 Cl5 O9 109.0(6) . . ?
O10 Cl5 O9 105.9(5) . . ?
O7 Cl5 O9 108.2(5) . . ?
O14 Cl6 O11 113.4(19) . . ?
O14 Cl6 O12 115.4(13) . . ?
O11 Cl6 O12 105.8(16) . . ?
O14 Cl6 O13 106.0(10) . . ?
O11 Cl6 O13 104.8(12) . . ?
O12 Cl6 O13 111.1(10) . . ?
O16 Cl7 O18 110.3(6) . . ?
O16 Cl7 O17 108.2(6) . . ?
O18 Cl7 O17 110.9(6) . . ?
O16 Cl7 O15 110.0(8) . . ?
O18 Cl7 O15 108.4(7) . . ?
O17 Cl7 O15 109.1(6) . . ?
O21 Cl8 O20 111.7(11) . . ?
O21 Cl8 O22 108.9(10) . . ?
O20 Cl8 O22 108.7(12) . . ?
O21 Cl8 O19 123(2) . . ?
O20 Cl8 O19 106(2) . . ?
O22 Cl8 O19 97(2) . . ?
O23 Cl9 O25 114.1(18) . . ?
O23 Cl9 O26 115.5(17) . . ?
O25 Cl9 O26 107.4(14) . . ?
O23 Cl9 O24 109.2(18) . . ?
O25 Cl9 O24 103.3(15) . . ?
O26 Cl9 O24 106.5(14) . . ?
O28 Cl10 O29 107(4) . . ?
O28 Cl10 O30 111(4) . . ?
O29 Cl10 O30 109(5) . . ?
O28 Cl10 O27 109(6) . . ?
O29 Cl10 O27 117(6) . . ?
O30 Cl10 O27 103(5) . . ?
O33 Cl11 O31 99.9(19) . . ?
O33 Cl11 O32 115.8(18) . . ?
O31 Cl11 O32 112.5(19) . . ?
O33 Cl11 O34 111.0(17) . . ?
O31 Cl11 O34 109.9(16) . . ?
O32 Cl11 O34 108(2) . . ?
Fe1 O1 H1 132(4) . . ?
Fe1 O1 H2 119(4) . . ?
H1 O1 H2 105(2) . . ?
Fe2 O2 H3 127(4) . . ?
Fe2 O2 H4 132(5) . . ?
H3 O2 H4 97(3) . . ?
C60 O4 C61 114.9(11) . . ?
C64 O6 C65 117.9(10) . . ?
C1 N1 C2 110.2(5) . . ?
C1 N1 C8 116.2(5) . . ?
C2 N1 C8 133.5(5) . . ?
C1 N2 C7 111.2(5) . . ?
C1 N2 C19 114.7(5) . . ?
C7 N2 C19 133.7(5) . . ?
C13 N3 C9 117.2(5) . . ?
C13 N3 Fe1 124.6(4) . . ?
C9 N3 Fe1 118.2(4) . . ?
C18 N4 C14 116.0(5) . . ?
C18 N4 Fe1 124.4(4) . . ?
C14 N4 Fe1 119.6(4) . . ?
C24 N5 C20 116.8(6) . . ?
C24 N5 Fe1 124.0(5) . . ?
C20 N5 Fe1 119.2(4) . . ?
C29 N6 C25 117.0(6) . . ?
C29 N6 Fe1 123.7(5) . . ?
C25 N6 Fe1 119.2(4) . . ?
C30 N7 C31 110.6(6) . . ?
C30 N7 C37 114.4(6) . . ?
C31 N7 C37 134.3(6) . . ?
C30 N8 C36 111.6(6) . . ?
C30 N8 C48 114.6(6) . . ?
C36 N8 C48 133.3(6) . . ?
C42 N9 C38 115.4(6) . . ?
C42 N9 Fe2 125.1(5) . . ?
C38 N9 Fe2 119.4(5) . . ?
C47 N10 C43 116.4(7) . . ?
C47 N10 Fe2 124.0(6) . . ?
C43 N10 Fe2 119.5(4) . . ?
C53 N11 C49 116.3(7) . . ?
C53 N11 Fe2 124.2(6) . . ?
C49 N11 Fe2 119.5(5) . . ?
C58 N12 C54 117.7(6) . . ?
C58 N12 Fe2 122.5(5) . . ?
C54 N12 Fe2 119.7(5) . . ?
N2 C1 N1 106.9(5) . . ?
N2 C1 Fe1 127.5(5) . . ?
N1 C1 Fe1 125.5(5) . . ?
C3 C2 C7 121.7(5) . . ?
C3 C2 N1 132.0(6) . . ?
C7 C2 N1 106.3(5) . . ?
C2 C3 C4 116.3(6) . . ?
C2 C3 H5 121.9 . . ?
C4 C3 H5 121.9 . . ?
C3 C4 C5 122.0(5) . . ?
C3 C4 Cl1 118.0(5) . . ?
C5 C4 Cl1 120.0(5) . . ?
C4 C5 C6 121.6(6) . . ?
C4 C5 Cl2 120.2(5) . . ?
C6 C5 Cl2 118.2(5) . . ?
C7 C6 C5 115.8(6) . . ?
C7 C6 H6 122.1 . . ?
C5 C6 H6 122.1 . . ?
C6 C7 C2 122.7(5) . . ?
C6 C7 N2 132.0(6) . . ?
C2 C7 N2 105.3(5) . . ?
N1 C8 C14 109.7(5) . . ?
N1 C8 C9 108.2(5) . . ?
C14 C8 C9 108.0(5) . . ?
N1 C8 H7 110.3 . . ?
C14 C8 H7 110.3 . . ?
C9 C8 H7 110.3 . . ?
N3 C9 C10 122.0(5) . . ?
N3 C9 C8 117.0(5) . . ?
C10 C9 C8 121.0(5) . . ?
C11 C10 C9 119.5(6) . . ?
C11 C10 H8 120.3 . . ?
C9 C10 H8 120.3 . . ?
C10 C11 C12 118.4(6) . . ?
C10 C11 H9 120.8 . . ?
C12 C11 H9 120.8 . . ?
C13 C12 C11 119.0(6) . . ?
C13 C12 H10 120.5 . . ?
C11 C12 H10 120.5 . . ?
N3 C13 C12 123.9(6) . . ?
N3 C13 H11 118.1 . . ?
C12 C13 H11 118.1 . . ?
C15 C14 N4 122.8(6) . . ?
C15 C14 C8 121.7(6) . . ?
N4 C14 C8 115.5(5) . . ?
C14 C15 C16 120.2(6) . . ?
C14 C15 H12 119.9 . . ?
C16 C15 H12 119.9 . . ?
C15 C16 C17 117.6(6) . . ?
C15 C16 H13 121.2 . . ?
C17 C16 H13 121.2 . . ?
C18 C17 C16 118.9(6) . . ?
C18 C17 H14 120.6 . . ?
C16 C17 H14 120.6 . . ?
N4 C18 C17 124.4(6) . . ?
N4 C18 H15 117.8 . . ?
C17 C18 H15 117.8 . . ?
N2 C19 C20 109.2(5) . . ?
N2 C19 C25 109.8(5) . . ?
C20 C19 C25 106.5(5) . . ?
N2 C19 H16 110.4 . . ?
C20 C19 H16 110.4 . . ?
C25 C19 H16 110.4 . . ?
N5 C20 C21 123.3(6) . . ?
N5 C20 C19 116.3(6) . . ?
C21 C20 C19 120.3(6) . . ?
C22 C21 C20 118.7(7) . . ?
C22 C21 H17 120.7 . . ?
C20 C21 H17 120.7 . . ?
C23 C22 C21 118.6(7) . . ?
C23 C22 H18 120.7 . . ?
C21 C22 H18 120.7 . . ?
C22 C23 C24 119.7(7) . . ?
C22 C23 H19 120.1 . . ?
C24 C23 H19 120.1 . . ?
N5 C24 C23 122.7(7) . . ?
N5 C24 H20 118.7 . . ?
C23 C24 H20 118.7 . . ?
N6 C25 C26 123.0(6) . . ?
N6 C25 C19 117.2(6) . . ?
C26 C25 C19 119.5(6) . . ?
C27 C26 C25 118.5(6) . . ?
C27 C26 H21 120.7 . . ?
C25 C26 H21 120.7 . . ?
C28 C27 C26 118.9(6) . . ?
C28 C27 H22 120.5 . . ?
C26 C27 H22 120.5 . . ?
C27 C28 C29 119.4(7) . . ?
C27 C28 H23 120.3 . . ?
C29 C28 H23 120.3 . . ?
N6 C29 C28 123.2(7) . . ?
N6 C29 H24 118.4 . . ?
C28 C29 H24 118.4 . . ?
N8 C30 N7 106.4(6) . . ?
N8 C30 Fe2 127.2(5) . . ?
N7 C30 Fe2 126.2(5) . . ?
C32 C31 N7 133.0(6) . . ?
C32 C31 C36 121.3(6) . . ?
N7 C31 C36 105.6(6) . . ?
C31 C32 C33 117.2(6) . . ?
C31 C32 H25 121.4 . . ?
C33 C32 H25 121.4 . . ?
C32 C33 C34 121.4(6) . . ?
C32 C33 Cl3 118.5(5) . . ?
C34 C33 Cl3 120.1(5) . . ?
C33 C34 C35 121.9(6) . . ?
C33 C34 Cl4 120.4(6) . . ?
C35 C34 Cl4 117.6(6) . . ?
C36 C35 C34 116.7(7) . . ?
C36 C35 H26 121.7 . . ?
C34 C35 H26 121.7 . . ?
C35 C36 N8 132.8(6) . . ?
C35 C36 C31 121.5(6) . . ?
N8 C36 C31 105.6(6) . . ?
N7 C37 C38 110.2(5) . . ?
N7 C37 C43 109.7(6) . . ?
C38 C37 C43 108.0(5) . . ?
N7 C37 H27 109.6 . . ?
C38 C37 H27 109.6 . . ?
C43 C37 H27 109.6 . . ?
C39 C38 N9 124.0(7) . . ?
C39 C38 C37 120.7(7) . . ?
N9 C38 C37 115.3(6) . . ?
C38 C39 C40 118.6(8) . . ?
C38 C39 H28 120.7 . . ?
C40 C39 H28 120.7 . . ?
C41 C40 C39 119.1(8) . . ?
C41 C40 H29 120.4 . . ?
C39 C40 H29 120.4 . . ?
C42 C41 C40 118.5(8) . . ?
C42 C41 H30 120.8 . . ?
C40 C41 H30 120.8 . . ?
N9 C42 C41 124.2(8) . . ?
N9 C42 H31 117.9 . . ?
C41 C42 H31 117.9 . . ?
N10 C43 C44 123.1(7) . . ?
N10 C43 C37 115.7(6) . . ?
C44 C43 C37 121.1(7) . . ?
C43 C44 C45 119.7(8) . . ?
C43 C44 H32 120.2 . . ?
C45 C44 H32 120.2 . . ?
C46 C45 C44 118.3(8) . . ?
C46 C45 H33 120.9 . . ?
C44 C45 H33 120.9 . . ?
C45 C46 C47 119.1(8) . . ?
C45 C46 H34 120.4 . . ?
C47 C46 H34 120.4 . . ?
N10 C47 C46 123.4(8) . . ?
N10 C47 H35 118.3 . . ?
C46 C47 H35 118.3 . . ?
N8 C48 C54 108.7(6) . . ?
N8 C48 C49 109.4(6) . . ?
C54 C48 C49 107.7(6) . . ?
N8 C48 H36 110.3 . . ?
C54 C48 H36 110.3 . . ?
C49 C48 H36 110.3 . . ?
N11 C49 C50 123.6(8) . . ?
N11 C49 C48 116.3(7) . . ?
C50 C49 C48 120.0(8) . . ?
C49 C50 C51 118.3(9) . . ?
C49 C50 H37 120.8 . . ?
C51 C50 H37 120.8 . . ?
C52 C51 C50 119.2(8) . . ?
C52 C51 H38 120.4 . . ?
C50 C51 H38 120.4 . . ?
C51 C52 C53 119.5(8) . . ?
C51 C52 H39 120.3 . . ?
C53 C52 H39 120.3 . . ?
N11 C53 C52 123.1(9) . . ?
N11 C53 H40 118.4 . . ?
C52 C53 H40 118.4 . . ?
N12 C54 C55 123.2(7) . . ?
N12 C54 C48 116.2(6) . . ?
C55 C54 C48 120.5(7) . . ?
C54 C55 C56 118.4(8) . . ?
C54 C55 H41 120.8 . . ?
C56 C55 H41 120.8 . . ?
C57 C56 C55 118.2(7) . . ?
C57 C56 H42 120.9 . . ?
C55 C56 H42 120.9 . . ?
C56 C57 C58 119.9(7) . . ?
C56 C57 H43 120.0 . . ?
C58 C57 H43 120.0 . . ?
N12 C58 C57 122.4(8) . . ?
N12 C58 H44 118.8 . . ?
C57 C58 H44 118.8 . . ?
C60 C59 H76 109.5 . . ?
C60 C59 H77 109.5 . . ?
H76 C59 H77 109.5 . . ?
C60 C59 H78 109.5 . . ?
H76 C59 H78 109.5 . . ?
H77 C59 H78 109.5 . . ?
O3 C60 O4 119.8(13) . . ?
O3 C60 C59 128.8(14) . . ?
O4 C60 C59 111.3(13) . . ?
O4 C61 C62 104.3(13) . . ?
O4 C61 H79 110.9 . . ?
C62 C61 H79 110.9 . . ?
O4 C61 H80 110.9 . . ?
C62 C61 H80 110.9 . . ?
H79 C61 H80 108.9 . . ?
C61 C62 H81 109.5 . . ?
C61 C62 H82 109.5 . . ?
H81 C62 H82 109.5 . . ?
C61 C62 H83 109.5 . . ?
H81 C62 H83 109.5 . . ?
H82 C62 H83 109.5 . . ?
C64 C63 H53 109.5 . . ?
C64 C63 H54 109.5 . . ?
H53 C63 H54 109.5 . . ?
C64 C63 H55 109.5 . . ?
H53 C63 H55 109.5 . . ?
H54 C63 H55 109.5 . . ?
O5 C64 O6 126.8(14) . . ?
O5 C64 C63 123.3(14) . . ?
O6 C64 C63 109.7(12) . . ?
C66 C65 O6 102.2(13) . . ?
C66 C65 H56 111.3 . . ?
O6 C65 H56 111.3 . . ?
C66 C65 H57 111.3 . . ?
O6 C65 H57 111.3 . . ?
H56 C65 H57 109.2 . . ?
C65 C66 H58 109.5 . . ?
C65 C66 H59 109.5 . . ?
H58 C66 H59 109.5 . . ?
C65 C66 H60 109.5 . . ?
H58 C66 H60 109.5 . . ?
H59 C66 H60 109.5 . . ?
H72 O37 H71 94(3) . . ?
H66 O38 H65 92(2) . . ?
H68 O39 H67 91.4(16) . . ?
H74 O41 H73 90(2) . . ?
H69 O40 H70 94(3) . . ?
H84 O35 H85 92(2) . . ?
H86 O36 H87 94(2) . . ?

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
C7 N2 C1 N1 3.5(7) . . . . ?
C19 N2 C1 N1 176.6(5) . . . . ?
C7 N2 C1 Fe1 -173.0(4) . . . . ?
C19 N2 C1 Fe1 0.1(8) . . . . ?
C2 N1 C1 N2 -3.0(6) . . . . ?
C8 N1 C1 N2 -179.9(5) . . . . ?
C2 N1 C1 Fe1 173.7(4) . . . . ?
C8 N1 C1 Fe1 -3.3(7) . . . . ?
N4 Fe1 C1 N2 137.2(5) . . . . ?
N6 Fe1 C1 N2 -41.7(5) . . . . ?
N3 Fe1 C1 N2 -139.5(5) . . . . ?
N5 Fe1 C1 N2 41.5(5) . . . . ?
N4 Fe1 C1 N1 -38.7(5) . . . . ?
N6 Fe1 C1 N1 142.4(5) . . . . ?
N3 Fe1 C1 N1 44.6(5) . . . . ?
N5 Fe1 C1 N1 -134.4(5) . . . . ?
C1 N1 C2 C3 -177.4(6) . . . . ?
C8 N1 C2 C3 -1.2(11) . . . . ?
C1 N1 C2 C7 1.3(6) . . . . ?
C8 N1 C2 C7 177.6(6) . . . . ?
C7 C2 C3 C4 0.0(9) . . . . ?
N1 C2 C3 C4 178.5(6) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C2 C3 C4 Cl1 -179.5(4) . . . . ?
C3 C4 C5 C6 0.4(9) . . . . ?
Cl1 C4 C5 C6 179.7(5) . . . . ?
C3 C4 C5 Cl2 -178.8(5) . . . . ?
Cl1 C4 C5 Cl2 0.5(7) . . . . ?
C4 C5 C6 C7 -0.4(9) . . . . ?
Cl2 C5 C6 C7 178.9(4) . . . . ?
C5 C6 C7 C2 0.2(9) . . . . ?
C5 C6 C7 N2 -179.3(6) . . . . ?
C3 C2 C7 C6 0.0(9) . . . . ?
N1 C2 C7 C6 -178.9(5) . . . . ?
C3 C2 C7 N2 179.6(5) . . . . ?
N1 C2 C7 N2 0.7(6) . . . . ?
C1 N2 C7 C6 176.9(6) . . . . ?
C19 N2 C7 C6 5.5(11) . . . . ?
C1 N2 C7 C2 -2.6(6) . . . . ?
C19 N2 C7 C2 -174.0(6) . . . . ?
C1 N1 C8 C14 60.4(6) . . . . ?
C2 N1 C8 C14 -115.6(7) . . . . ?
C1 N1 C8 C9 -57.2(6) . . . . ?
C2 N1 C8 C9 126.8(6) . . . . ?
C13 N3 C9 C10 -3.4(9) . . . . ?
Fe1 N3 C9 C10 174.3(4) . . . . ?
C13 N3 C9 C8 174.5(5) . . . . ?
Fe1 N3 C9 C8 -7.7(7) . . . . ?
N1 C8 C9 N3 61.4(7) . . . . ?
C14 C8 C9 N3 -57.3(7) . . . . ?
N1 C8 C9 C10 -120.6(6) . . . . ?
C14 C8 C9 C10 120.7(6) . . . . ?
N3 C9 C10 C11 1.0(9) . . . . ?
C8 C9 C10 C11 -176.9(6) . . . . ?
C9 C10 C11 C12 1.9(9) . . . . ?
C10 C11 C12 C13 -2.2(10) . . . . ?
C9 N3 C13 C12 3.1(9) . . . . ?
Fe1 N3 C13 C12 -174.4(5) . . . . ?
C11 C12 C13 N3 -0.3(10) . . . . ?
C18 N4 C14 C15 4.5(9) . . . . ?
Fe1 N4 C14 C15 -177.7(5) . . . . ?
C18 N4 C14 C8 -172.5(5) . . . . ?
Fe1 N4 C14 C8 5.3(7) . . . . ?
N1 C8 C14 C15 123.7(6) . . . . ?
C9 C8 C14 C15 -118.6(6) . . . . ?
N1 C8 C14 N4 -59.3(7) . . . . ?
C9 C8 C14 N4 58.4(7) . . . . ?
N4 C14 C15 C16 -1.9(10) . . . . ?
C8 C14 C15 C16 174.9(6) . . . . ?
C14 C15 C16 C17 -0.7(10) . . . . ?
C15 C16 C17 C18 0.4(10) . . . . ?
C14 N4 C18 C17 -4.8(10) . . . . ?
Fe1 N4 C18 C17 177.5(5) . . . . ?
C16 C17 C18 N4 2.5(11) . . . . ?
C1 N2 C19 C20 -59.1(7) . . . . ?
C7 N2 C19 C20 112.0(7) . . . . ?
C1 N2 C19 C25 57.2(7) . . . . ?
C7 N2 C19 C25 -131.7(6) . . . . ?
C24 N5 C20 C21 -5.1(9) . . . . ?
Fe1 N5 C20 C21 176.7(5) . . . . ?
C24 N5 C20 C19 172.4(5) . . . . ?
Fe1 N5 C20 C19 -5.8(7) . . . . ?
N2 C19 C20 N5 60.2(7) . . . . ?
C25 C19 C20 N5 -58.2(7) . . . . ?
N2 C19 C20 C21 -122.1(6) . . . . ?
C25 C19 C20 C21 119.4(6) . . . . ?
N5 C20 C21 C22 3.0(10) . . . . ?
C19 C20 C21 C22 -174.4(6) . . . . ?
C20 C21 C22 C23 0.3(11) . . . . ?
C21 C22 C23 C24 -1.3(12) . . . . ?
C20 N5 C24 C23 4.1(10) . . . . ?
Fe1 N5 C24 C23 -177.8(5) . . . . ?
C22 C23 C24 N5 -1.0(11) . . . . ?
C29 N6 C25 C26 0.5(9) . . . . ?
Fe1 N6 C25 C26 176.5(5) . . . . ?
C29 N6 C25 C19 -172.9(5) . . . . ?
Fe1 N6 C25 C19 3.1(7) . . . . ?
N2 C19 C25 N6 -57.4(7) . . . . ?
C20 C19 C25 N6 60.6(7) . . . . ?
N2 C19 C25 C26 128.9(6) . . . . ?
C20 C19 C25 C26 -113.0(6) . . . . ?
N6 C25 C26 C27 0.4(9) . . . . ?
C19 C25 C26 C27 173.6(6) . . . . ?
C25 C26 C27 C28 -1.2(10) . . . . ?
C26 C27 C28 C29 1.3(10) . . . . ?
C25 N6 C29 C28 -0.5(9) . . . . ?
Fe1 N6 C29 C28 -176.3(5) . . . . ?
C27 C28 C29 N6 -0.4(10) . . . . ?
C36 N8 C30 N7 4.2(7) . . . . ?
C48 N8 C30 N7 176.6(5) . . . . ?
C36 N8 C30 Fe2 -170.6(5) . . . . ?
C48 N8 C30 Fe2 1.8(8) . . . . ?
C31 N7 C30 N8 -4.7(7) . . . . ?
C37 N7 C30 N8 -176.7(5) . . . . ?
C31 N7 C30 Fe2 170.2(5) . . . . ?
C37 N7 C30 Fe2 -1.8(8) . . . . ?
N11 Fe2 C30 N8 -43.7(6) . . . . ?
N10 Fe2 C30 N8 -142.9(6) . . . . ?
N9 Fe2 C30 N8 134.9(6) . . . . ?
N12 Fe2 C30 N8 39.4(6) . . . . ?
N11 Fe2 C30 N7 142.5(6) . . . . ?
N10 Fe2 C30 N7 43.3(6) . . . . ?
N9 Fe2 C30 N7 -38.9(6) . . . . ?
N12 Fe2 C30 N7 -134.5(6) . . . . ?
C30 N7 C31 C32 -173.6(7) . . . . ?
C37 N7 C31 C32 -3.8(12) . . . . ?
C30 N7 C31 C36 3.5(7) . . . . ?
C37 N7 C31 C36 173.2(6) . . . . ?
N7 C31 C32 C33 176.7(7) . . . . ?
C36 C31 C32 C33 0.0(9) . . . . ?
C31 C32 C33 C34 0.6(9) . . . . ?
C31 C32 C33 Cl3 -176.3(5) . . . . ?
C32 C33 C34 C35 -0.3(10) . . . . ?
Cl3 C33 C34 C35 176.5(5) . . . . ?
C32 C33 C34 Cl4 -179.0(5) . . . . ?
Cl3 C33 C34 Cl4 -2.2(8) . . . . ?
C33 C34 C35 C36 -0.7(9) . . . . ?
Cl4 C34 C35 C36 178.1(5) . . . . ?
C34 C35 C36 N8 -175.6(6) . . . . ?
C34 C35 C36 C31 1.3(9) . . . . ?
C30 N8 C36 C35 175.2(7) . . . . ?
C48 N8 C36 C35 4.6(12) . . . . ?
C30 N8 C36 C31 -2.1(7) . . . . ?
C48 N8 C36 C31 -172.6(6) . . . . ?
C32 C31 C36 C35 -1.0(10) . . . . ?
N7 C31 C36 C35 -178.5(6) . . . . ?
C32 C31 C36 N8 176.6(6) . . . . ?
N7 C31 C36 N8 -0.9(7) . . . . ?
C30 N7 C37 C38 60.7(7) . . . . ?
C31 N7 C37 C38 -108.8(8) . . . . ?
C30 N7 C37 C43 -58.1(7) . . . . ?
C31 N7 C37 C43 132.4(7) . . . . ?
C42 N9 C38 C39 4.5(10) . . . . ?
Fe2 N9 C38 C39 -174.1(5) . . . . ?
C42 N9 C38 C37 -172.8(6) . . . . ?
Fe2 N9 C38 C37 8.5(8) . . . . ?
N7 C37 C38 C39 120.1(7) . . . . ?
C43 C37 C38 C39 -120.0(7) . . . . ?
N7 C37 C38 N9 -62.4(7) . . . . ?
C43 C37 C38 N9 57.4(8) . . . . ?
N9 C38 C39 C40 -1.9(11) . . . . ?
C37 C38 C39 C40 175.3(6) . . . . ?
C38 C39 C40 C41 -1.2(11) . . . . ?
C39 C40 C41 C42 1.5(12) . . . . ?
C38 N9 C42 C41 -4.2(11) . . . . ?
Fe2 N9 C42 C41 174.4(6) . . . . ?
C40 C41 C42 N9 1.4(13) . . . . ?
C47 N10 C43 C44 -2.0(10) . . . . ?
Fe2 N10 C43 C44 179.6(6) . . . . ?
C47 N10 C43 C37 173.3(6) . . . . ?
Fe2 N10 C43 C37 -5.1(8) . . . . ?
N7 C37 C43 N10 60.1(8) . . . . ?
C38 C37 C43 N10 -60.1(8) . . . . ?
N7 C37 C43 C44 -124.5(7) . . . . ?
C38 C37 C43 C44 115.4(8) . . . . ?
N10 C43 C44 C45 1.4(12) . . . . ?
C37 C43 C44 C45 -173.7(7) . . . . ?
C43 C44 C45 C46 0.3(12) . . . . ?
C44 C45 C46 C47 -1.2(13) . . . . ?
C43 N10 C47 C46 1.0(11) . . . . ?
Fe2 N10 C47 C46 179.4(6) . . . . ?
C45 C46 C47 N10 0.5(13) . . . . ?
C30 N8 C48 C54 -60.1(7) . . . . ?
C36 N8 C48 C54 110.3(8) . . . . ?
C30 N8 C48 C49 57.3(8) . . . . ?
C36 N8 C48 C49 -132.3(7) . . . . ?
C53 N11 C49 C50 0.2(11) . . . . ?
Fe2 N11 C49 C50 178.9(6) . . . . ?
C53 N11 C49 C48 -175.7(6) . . . . ?
Fe2 N11 C49 C48 3.0(8) . . . . ?
N8 C48 C49 N11 -58.0(8) . . . . ?
C54 C48 C49 N11 60.0(8) . . . . ?
N8 C48 C49 C50 126.0(7) . . . . ?
C54 C48 C49 C50 -116.0(8) . . . . ?
N11 C49 C50 C51 0.0(12) . . . . ?
C48 C49 C50 C51 175.7(7) . . . . ?
C49 C50 C51 C52 0.1(12) . . . . ?
C50 C51 C52 C53 -0.5(13) . . . . ?
C49 N11 C53 C52 -0.5(11) . . . . ?
Fe2 N11 C53 C52 -179.2(6) . . . . ?
C51 C52 C53 N11 0.7(13) . . . . ?
C58 N12 C54 C55 -2.0(10) . . . . ?
Fe2 N12 C54 C55 174.6(5) . . . . ?
C58 N12 C54 C48 175.1(6) . . . . ?
Fe2 N12 C54 C48 -8.4(8) . . . . ?
N8 C48 C54 N12 61.9(8) . . . . ?
C49 C48 C54 N12 -56.5(8) . . . . ?
N8 C48 C54 C55 -120.9(7) . . . . ?
C49 C48 C54 C55 120.6(7) . . . . ?
N12 C54 C55 C56 -1.0(11) . . . . ?
C48 C54 C55 C56 -177.9(6) . . . . ?
C54 C55 C56 C57 2.2(11) . . . . ?
C55 C56 C57 C58 -0.6(12) . . . . ?
C54 N12 C58 C57 3.7(11) . . . . ?
Fe2 N12 C58 C57 -172.8(6) . . . . ?
C56 C57 C58 N12 -2.4(12) . . . . ?
C61 O4 C60 O3 1(2) . . . . ?
C61 O4 C60 C59 -176.2(14) . . . . ?
C60 O4 C61 C62 -179.7(16) . . . . ?
C65 O6 C64 O5 -1(3) . . . . ?
C65 O6 C64 C63 -176.1(14) . . . . ?
C64 O6 C65 C66 -91.7(15) . . . . ?

_refine_diff_density_max         1.437
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.125

