# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2377591'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H86 Cl Fe2 N8 O5'
_chemical_formula_weight         1314.65

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

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

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

_cell_length_a                   22.192(2)
_cell_length_b                   19.316(2)
_cell_length_c                   20.1017(19)
_cell_angle_alpha                90
_cell_angle_beta                 114.152(4)
_cell_angle_gamma                90
_cell_volume                     7862.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.0

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_F_000             2780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.452
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46209
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.811
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6912
_reflns_number_gt                6237
_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 APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_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)+(0.0689P)²+98.0174P] 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         6912
_refine_ls_number_parameters     463
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.1102
_refine_ls_wR_factor_ref         0.2630
_refine_ls_wR_factor_gt          0.2586
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_restrained_S_all      1.198
_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 0.55271(4) 0.14844(4) 0.34885(5) 0.0322(3) Uani 1 1 d . . . . .
O1 O 0.500000 0.1804(3) 0.250000 0.0413(15) Uani 1 2 d S T P . .
N1 N 0.6293(3) 0.2119(3) 0.3735(4) 0.0564(18) Uani 1 1 d . . . . .
N2 N 0.5136(3) 0.2143(3) 0.3983(3) 0.0370(12) Uani 1 1 d . . . . .
N3 N 0.4933(2) 0.0754(3) 0.3601(3) 0.0318(11) Uani 1 1 d . . . . .
N4 N 0.6107(3) 0.0724(3) 0.3385(3) 0.0403(13) Uani 1 1 d . . . . .
C1 C 0.6765(6) 0.2066(5) 0.3460(8) 0.102(4) Uani 1 1 d . U . . .
C2 C 0.7124(7) 0.2716(6) 0.3561(9) 0.123(5) Uani 1 1 d . U . . .
C3 C 0.6927(6) 0.3119(5) 0.3986(8) 0.109(5) Uani 1 1 d . . . . .
C4 C 0.6390(4) 0.2760(4) 0.4063(5) 0.066(2) Uani 1 1 d . . . . .
C5 C 0.5976(4) 0.3044(4) 0.4348(5) 0.058(2) Uani 1 1 d . . . . .
H5A H 0.611066 0.347126 0.459990 0.070 Uiso 1 1 calc R U . . .
C6 C 0.5390(4) 0.2773(3) 0.4307(4) 0.0444(16) Uani 1 1 d . . . . .
C7 C 0.4895(4) 0.3129(4) 0.4472(4) 0.054(2) Uani 1 1 d . . . . .
C8 C 0.4338(4) 0.2740(4) 0.4221(4) 0.0521(19) Uani 1 1 d . . . . .
C9 C 0.4497(3) 0.2109(3) 0.3935(3) 0.0382(14) Uani 1 1 d . . . . .
C10 C 0.4095(4) 0.1531(4) 0.3699(4) 0.0478(17) Uani 1 1 d . . . . .
C11 C 0.4336(3) 0.0878(3) 0.3636(3) 0.0339(14) Uani 1 1 d . . . . .
C12 C 0.4015(3) 0.0230(4) 0.3641(3) 0.0370(15) Uani 1 1 d . . . . .
C13 C 0.4422(3) -0.0290(3) 0.3604(3) 0.0344(14) Uani 1 1 d . . . . .
C14 C 0.4986(3) 0.0049(3) 0.3558(3) 0.0336(13) Uani 1 1 d . . . . .
C15 C 0.5497(3) -0.0297(3) 0.3467(3) 0.0394(15) Uani 1 1 d . . . . .
H15A H 0.548412 -0.078827 0.345864 0.047 Uiso 1 1 calc R U . . .
C16 C 0.6024(3) 0.0022(3) 0.3388(3) 0.0332(13) Uani 1 1 d . . . . .
C17 C 0.6538(3) -0.0328(4) 0.3278(3) 0.0370(14) Uani 1 1 d . . . . .
C18 C 0.6922(4) 0.0165(4) 0.3170(5) 0.057(2) Uani 1 1 d . . . . .
C19 C 0.6639(5) 0.0814(4) 0.3219(6) 0.070(3) Uani 1 1 d . U . . .
C20 C 0.6875(6) 0.1459(6) 0.3138(9) 0.116(4) Uani 1 1 d . U . . .
C21 C 0.7571(7) 0.2928(8) 0.3156(11) 0.068(5) Uani 0.64(3) 1 d . . P A 1
H21A H 0.739225 0.275296 0.264822 0.082 Uiso 0.64(3) 1 calc R U P A 1
H21B H 0.763207 0.343544 0.315553 0.082 Uiso 0.64(3) 1 calc R U P A 1
C22 C 0.8201(11) 0.2563(10) 0.3632(10) 0.086(7) Uani 0.64(3) 1 d . . P A 1
H22A H 0.853279 0.263087 0.343334 0.129 Uiso 0.64(3) 1 calc R U P A 1
H22B H 0.811411 0.206670 0.364674 0.129 Uiso 0.64(3) 1 calc R U P A 1
H22C H 0.836574 0.275315 0.412709 0.129 Uiso 0.64(3) 1 calc R U P A 1
C21A C 0.7918(13) 0.2741(12) 0.3733(13) 0.044(7) Uiso 0.36(3) 1 d . . P A 2
H21C H 0.815225 0.314499 0.402941 0.053 Uiso 0.36(3) 1 calc R U P A 2
H21D H 0.815585 0.230576 0.394100 0.053 Uiso 0.36(3) 1 calc R U P A 2
C22A C 0.7736(13) 0.2829(12) 0.2891(13) 0.046(7) Uiso 0.36(3) 1 d . . P A 2
H22D H 0.814136 0.283637 0.280801 0.069 Uiso 0.36(3) 1 calc R U P A 2
H22E H 0.749485 0.326363 0.271869 0.069 Uiso 0.36(3) 1 calc R U P A 2
H22F H 0.745836 0.244006 0.262359 0.069 Uiso 0.36(3) 1 calc R U P A 2
C23 C 0.7100(8) 0.3854(8) 0.4194(10) 0.050(5) Uani 0.55(3) 1 d . . P B 1
H23A H 0.669890 0.413245 0.410303 0.060 Uiso 0.55(3) 1 calc R U P B 1
H23B H 0.733755 0.405800 0.391831 0.060 Uiso 0.55(3) 1 calc R U P B 1
C24 C 0.7532(10) 0.3821(9) 0.4986(10) 0.076(6) Uani 0.55(3) 1 d . . P B 1
H24A H 0.768812 0.428710 0.516751 0.114 Uiso 0.55(3) 1 calc R U P B 1
H24B H 0.791148 0.352113 0.506483 0.114 Uiso 0.55(3) 1 calc R U P B 1
H24C H 0.728154 0.363241 0.524898 0.114 Uiso 0.55(3) 1 calc R U P B 1
C23A C 0.7352(13) 0.3709(13) 0.4551(16) 0.060(7) Uiso 0.45(3) 1 d . . P B 2
H23C H 0.730687 0.369072 0.502012 0.072 Uiso 0.45(3) 1 calc R U P B 2
H23D H 0.782473 0.370192 0.463725 0.072 Uiso 0.45(3) 1 calc R U P B 2
C24A C 0.6981(11) 0.4309(15) 0.4076(13) 0.075(8) Uiso 0.45(3) 1 d . . P B 2
H24D H 0.717274 0.474646 0.431708 0.112 Uiso 0.45(3) 1 calc R U P B 2
H24E H 0.651540 0.428707 0.399873 0.112 Uiso 0.45(3) 1 calc R U P B 2
H24F H 0.701276 0.428326 0.360472 0.112 Uiso 0.45(3) 1 calc R U P B 2
C25 C 0.5020(5) 0.3815(4) 0.4894(5) 0.069(2) Uani 1 1 d . . . . .
H25A H 0.530105 0.411295 0.473717 0.082 Uiso 1 1 calc R U . . .
H25B H 0.459317 0.405516 0.476509 0.082 Uiso 1 1 calc R U . . .
C26 C 0.5338(6) 0.3731(6) 0.5680(6) 0.094(4) Uani 1 1 d . . . . .
H26A H 0.539851 0.418582 0.591482 0.141 Uiso 1 1 calc R U . . .
H26B H 0.576868 0.350856 0.581514 0.141 Uiso 1 1 calc R U . . .
H26C H 0.506021 0.344171 0.584200 0.141 Uiso 1 1 calc R U . . .
C27 C 0.3694(4) 0.2895(4) 0.4274(5) 0.060(2) Uani 1 1 d . . . . .
H27A H 0.365230 0.340158 0.432022 0.073 Uiso 1 1 calc R U . . .
H27B H 0.332348 0.274166 0.382116 0.073 Uiso 1 1 calc R U . . .
C28 C 0.3650(4) 0.2538(5) 0.4917(5) 0.066(2) Uani 1 1 d . . . . .
H28A H 0.322776 0.265350 0.493806 0.099 Uiso 1 1 calc R U . . .
H28B H 0.401386 0.269257 0.536599 0.099 Uiso 1 1 calc R U . . .
H28C H 0.367815 0.203641 0.486522 0.099 Uiso 1 1 calc R U . . .
C29 C 0.3418(4) 0.0139(4) 0.3790(5) 0.059(2) Uani 1 1 d . . . . .
H29A H 0.321891 -0.031740 0.360162 0.071 Uiso 1 1 calc R U . . .
H29B H 0.309138 0.049930 0.352184 0.071 Uiso 1 1 calc R U . . .
C30 C 0.3559(5) 0.0185(5) 0.4593(5) 0.081(3) Uani 1 1 d . . . . .
H30A H 0.315102 0.010184 0.465845 0.122 Uiso 1 1 calc R U . . .
H30B H 0.372865 0.064737 0.477647 0.122 Uiso 1 1 calc R U . . .
H30C H 0.388885 -0.016377 0.486438 0.122 Uiso 1 1 calc R U . . .
C31 C 0.4333(3) -0.1052(3) 0.3633(4) 0.0433(16) Uani 1 1 d . . . . .
H31A H 0.447987 -0.127953 0.328373 0.052 Uiso 1 1 calc R U . . .
H31B H 0.385781 -0.115290 0.347743 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4714(4) -0.1359(4) 0.4387(4) 0.061(2) Uani 1 1 d . . . . .
H32A H 0.460758 -0.185182 0.438027 0.092 Uiso 1 1 calc R U . . .
H32B H 0.459046 -0.111801 0.474173 0.092 Uiso 1 1 calc R U . . .
H32C H 0.518891 -0.130439 0.452390 0.092 Uiso 1 1 calc R U . . .
C33 C 0.6631(4) -0.1098(4) 0.3311(4) 0.0495(18) Uani 1 1 d . . . . .
H33A H 0.689392 -0.122593 0.303389 0.059 Uiso 1 1 calc R U . . .
H33B H 0.619316 -0.132250 0.307222 0.059 Uiso 1 1 calc R U . . .
C34 C 0.6973(6) -0.1374(5) 0.4083(5) 0.084(3) Uani 1 1 d . . . . .
H34A H 0.698575 -0.188045 0.407163 0.125 Uiso 1 1 calc R U . . .
H34B H 0.673012 -0.122556 0.437026 0.125 Uiso 1 1 calc R U . . .
H34C H 0.742502 -0.119275 0.430628 0.125 Uiso 1 1 calc R U . . .
C35 C 0.7565(5) 0.0045(5) 0.3098(7) 0.084(3) Uani 1 1 d . . . . .
H35A H 0.761314 0.039796 0.276550 0.101 Uiso 1 1 calc R U . . .
H35B H 0.755149 -0.041523 0.287547 0.101 Uiso 1 1 calc R U . . .
C36 C 0.8170(5) 0.0080(7) 0.3834(9) 0.130(6) Uani 1 1 d . . . . .
H36A H 0.856367 -0.007137 0.376851 0.195 Uiso 1 1 calc R U . . .
H36B H 0.809882 -0.022427 0.418537 0.195 Uiso 1 1 calc R U . . .
H36C H 0.823153 0.055667 0.401552 0.195 Uiso 1 1 calc R U . . .
C37 C 0.7024(6) 0.1551(6) 0.2389(6) 0.031(3) Uani 0.5 1 d . . P . .
H37A H 0.747996 0.161198 0.249843 0.038 Uiso 0.5 1 calc R U P . .
C38 C 0.6633(6) 0.1557(6) 0.1650(7) 0.036(3) Uani 0.5 1 d . . P . .
H38A H 0.685464 0.157963 0.133442 0.044 Uiso 0.5 1 calc R U P . .
O2 O 0.5747(6) -0.2618(6) 0.2395(7) 0.066(3) Uani 0.5 1 d . . P . .
O3 O 0.5003(6) -0.3048(6) 0.2828(6) 0.069(3) Uani 0.5 1 d . . P . .
O4 O 0.500000 -0.1833(6) 0.250000 0.213(11) Uani 1 2 d S T P . .
O5 O 0.4604(6) -0.2454(7) 0.1724(6) 0.080(4) Uani 0.5 1 d . . P . .
Cl1 Cl 0.5124(2) -0.25036(17) 0.2423(3) 0.0483(11) Uani 0.5 1 d . . 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 O1 1.948(2) . ?
Fe1 N1 1.988(5) . ?
Fe1 N3 2.007(5) . ?
Fe1 N2 2.017(5) . ?
Fe1 N4 2.019(6) . ?
N1 C1 1.373(10) . ?
N1 C4 1.377(9) . ?
N2 C9 1.382(8) . ?
N2 C6 1.387(8) . ?
N3 C14 1.372(8) . ?
N3 C11 1.376(8) . ?
N4 C19 1.365(9) . ?
N4 C16 1.368(8) . ?
C1 C20 1.406(13) . ?
C1 C2 1.457(12) . ?
C2 C3 1.355(14) . ?
C2 C21 1.57(2) . ?
C2 C21A 1.65(3) . ?
C3 C4 1.441(11) . ?
C3 C23 1.485(16) . ?
C3 C23A 1.61(3) . ?
C4 C5 1.380(11) . ?
C5 C6 1.371(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.446(10) . ?
C7 C8 1.354(11) . ?
C7 C25 1.535(10) . ?
C8 C9 1.453(10) . ?
C8 C27 1.506(10) . ?
C9 C10 1.386(10) . ?
C10 C11 1.397(10) . ?
C10 C38 1.474(14) 2_655 ?
C11 C12 1.442(9) . ?
C12 C13 1.372(9) . ?
C12 C29 1.483(9) . ?
C13 C14 1.448(8) . ?
C13 C31 1.490(9) . ?
C14 C15 1.391(9) . ?
C15 C16 1.387(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.420(9) . ?
C17 C18 1.352(9) . ?
C17 C33 1.499(10) . ?
C18 C19 1.422(12) . ?
C18 C35 1.512(11) . ?
C19 C20 1.387(12) . ?
C20 C37 1.677(16) . ?
C21 C22 1.51(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21A C22A 1.58(4) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 C24 1.49(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23A C24A 1.51(3) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 C26 1.453(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.503(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.517(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.521(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.518(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.539(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.381(18) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
O2 Cl1 1.424(11) . ?
O2 O3 1.746(16) 2_655 ?
O2 Cl1 2.121(11) 2_655 ?
O3 Cl1 1.150(12) 2_655 ?
O3 O3 1.31(2) 2_655 ?
O3 Cl1 1.421(11) . ?
O3 O5 1.499(17) 2_655 ?
O4 Cl1 1.346(12) 2_655 ?
O4 Cl1 1.346(12) . ?
O5 Cl1 1.411(13) . ?
O5 Cl1 1.571(13) 2_655 ?
Cl1 Cl1 0.733(6) 2_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
O1 Fe1 N1 98.9(3) . . ?
O1 Fe1 N3 100.93(19) . . ?
N1 Fe1 N3 160.1(3) . . ?
O1 Fe1 N2 95.9(2) . . ?
N1 Fe1 N2 89.1(2) . . ?
N3 Fe1 N2 87.3(2) . . ?
O1 Fe1 N4 105.5(2) . . ?
N1 Fe1 N4 87.6(2) . . ?
N3 Fe1 N4 88.6(2) . . ?
N2 Fe1 N4 158.6(2) . . ?
Fe1 O1 Fe1 143.0(3) . 2_655 ?
C1 N1 C4 105.4(6) . . ?
C1 N1 Fe1 124.6(6) . . ?
C4 N1 Fe1 128.6(5) . . ?
C9 N2 C6 106.5(5) . . ?
C9 N2 Fe1 124.8(4) . . ?
C6 N2 Fe1 127.6(4) . . ?
C14 N3 C11 106.6(5) . . ?
C14 N3 Fe1 127.8(4) . . ?
C11 N3 Fe1 125.1(4) . . ?
C19 N4 C16 105.0(6) . . ?
C19 N4 Fe1 125.7(5) . . ?
C16 N4 Fe1 128.9(4) . . ?
N1 C1 C20 123.5(7) . . ?
N1 C1 C2 110.0(8) . . ?
C20 C1 C2 126.4(8) . . ?
C3 C2 C1 106.6(8) . . ?
C3 C2 C21 127.7(10) . . ?
C1 C2 C21 125.2(11) . . ?
C3 C2 C21A 116.3(13) . . ?
C1 C2 C21A 122.1(13) . . ?
C2 C3 C4 106.6(8) . . ?
C2 C3 C23 127.9(10) . . ?
C4 C3 C23 124.0(10) . . ?
C2 C3 C23A 127.1(12) . . ?
C4 C3 C23A 122.5(12) . . ?
N1 C4 C5 123.8(6) . . ?
N1 C4 C3 110.8(7) . . ?
C5 C4 C3 125.0(8) . . ?
C6 C5 C4 126.8(7) . . ?
C6 C5 H5A 116.6 . . ?
C4 C5 H5A 116.6 . . ?
C5 C6 N2 123.8(6) . . ?
C5 C6 C7 126.6(6) . . ?
N2 C6 C7 108.8(6) . . ?
C8 C7 C6 108.3(6) . . ?
C8 C7 C25 128.0(7) . . ?
C6 C7 C25 123.6(7) . . ?
C7 C8 C9 106.3(6) . . ?
C7 C8 C27 127.6(7) . . ?
C9 C8 C27 125.9(7) . . ?
N2 C9 C10 124.2(6) . . ?
N2 C9 C8 109.9(6) . . ?
C10 C9 C8 125.7(6) . . ?
C9 C10 C11 122.7(6) . . ?
C9 C10 C38 124.3(7) . 2_655 ?
C11 C10 C38 111.9(7) . 2_655 ?
N3 C11 C10 125.0(6) . . ?
N3 C11 C12 109.7(6) . . ?
C10 C11 C12 125.2(6) . . ?
C13 C12 C11 107.3(5) . . ?
C13 C12 C29 126.0(6) . . ?
C11 C12 C29 125.9(6) . . ?
C12 C13 C14 106.2(5) . . ?
C12 C13 C31 128.3(6) . . ?
C14 C13 C31 125.5(6) . . ?
N3 C14 C15 125.5(5) . . ?
N3 C14 C13 110.2(5) . . ?
C15 C14 C13 124.3(6) . . ?
C16 C15 C14 124.9(6) . . ?
C16 C15 H15A 117.5 . . ?
C14 C15 H15A 117.5 . . ?
N4 C16 C15 124.1(6) . . ?
N4 C16 C17 110.7(5) . . ?
C15 C16 C17 125.1(6) . . ?
C18 C17 C16 106.7(6) . . ?
C18 C17 C33 128.5(7) . . ?
C16 C17 C33 124.7(6) . . ?
C17 C18 C19 106.6(6) . . ?
C17 C18 C35 126.0(8) . . ?
C19 C18 C35 127.0(7) . . ?
N4 C19 C20 123.3(8) . . ?
N4 C19 C18 110.7(6) . . ?
C20 C19 C18 125.9(7) . . ?
C19 C20 C1 123.3(8) . . ?
C19 C20 C37 115.0(9) . . ?
C1 C20 C37 117.4(10) . . ?
C22 C21 C2 99.6(16) . . ?
C22 C21 H21A 111.9 . . ?
C2 C21 H21A 111.9 . . ?
C22 C21 H21B 111.9 . . ?
C2 C21 H21B 111.9 . . ?
H21A C21 H21B 109.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22A C21A C2 89.7(18) . . ?
C22A C21A H21C 113.7 . . ?
C2 C21A H21C 113.7 . . ?
C22A C21A H21D 113.7 . . ?
C2 C21A H21D 113.7 . . ?
H21C C21A H21D 110.9 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C3 C23 C24 103.8(15) . . ?
C3 C23 H23A 111.0 . . ?
C24 C23 H23A 111.0 . . ?
C3 C23 H23B 111.0 . . ?
C24 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24A C23A C3 95(2) . . ?
C24A C23A H23C 112.7 . . ?
C3 C23A H23C 112.7 . . ?
C24A C23A H23D 112.7 . . ?
C3 C23A H23D 112.7 . . ?
H23C C23A H23D 110.2 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C26 C25 C7 113.7(8) . . ?
C26 C25 H25A 108.8 . . ?
C7 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C7 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C8 111.6(7) . . ?
C28 C27 H27A 109.3 . . ?
C8 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C8 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 113.3(7) . . ?
C12 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C12 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 113.4(6) . . ?
C13 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C13 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 113.3(7) . . ?
C17 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C17 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 112.8(8) . . ?
C18 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C18 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C20 134.2(10) . . ?
C38 C37 H37A 112.9 . . ?
C20 C37 H37A 112.9 . . ?
C37 C38 C10 126.6(10) . 2_655 ?
C37 C38 H38A 116.7 . . ?
C10 C38 H38A 116.7 2_655 . ?
Cl1 O2 O3 41.0(5) . 2_655 ?
Cl1 O2 Cl1 7.5(4) . 2_655 ?
O3 O2 Cl1 41.7(4) 2_655 2_655 ?
Cl1 O3 O3 70.1(7) 2_655 2_655 ?
Cl1 O3 Cl1 30.9(4) 2_655 . ?
O3 O3 Cl1 49.5(6) 2_655 . ?
Cl1 O3 O5 62.7(9) 2_655 2_655 ?
O3 O3 O5 111.5(10) 2_655 2_655 ?
Cl1 O3 O5 65.0(8) . 2_655 ?
Cl1 O3 O2 54.3(6) 2_655 2_655 ?
O3 O3 O2 97.2(11) 2_655 2_655 ?
Cl1 O3 O2 83.4(7) . 2_655 ?
O5 O3 O2 92.9(9) 2_655 2_655 ?
Cl1 O4 Cl1 31.6(4) 2_655 . ?
Cl1 O5 O3 46.4(5) . 2_655 ?
Cl1 O5 Cl1 27.8(3) . 2_655 ?
O3 O5 Cl1 55.1(5) 2_655 2_655 ?
Cl1 Cl1 O3 95.4(7) 2_655 2_655 ?
Cl1 Cl1 O4 74.20(19) 2_655 . ?
O3 Cl1 O4 154.8(8) 2_655 . ?
Cl1 Cl1 O5 88.3(10) 2_655 . ?
O3 Cl1 O5 70.8(9) 2_655 . ?
O4 Cl1 O5 85.8(7) . . ?
Cl1 Cl1 O3 53.7(6) 2_655 . ?
O3 Cl1 O3 60.4(11) 2_655 . ?
O4 Cl1 O3 123.4(6) . . ?
O5 Cl1 O3 110.6(8) . . ?
Cl1 Cl1 O2 157.7(11) 2_655 . ?
O3 Cl1 O2 84.7(8) 2_655 . ?
O4 Cl1 O2 113.7(5) . . ?
O5 Cl1 O2 112.5(8) . . ?
O3 Cl1 O2 108.8(7) . . ?
Cl1 Cl1 O5 63.9(9) 2_655 2_655 ?
O3 Cl1 O5 116.8(9) 2_655 2_655 ?
O4 Cl1 O5 79.7(6) . 2_655 ?
O5 Cl1 O5 151.2(5) . 2_655 ?
O3 Cl1 O5 59.9(8) . 2_655 ?
O2 Cl1 O5 96.1(8) . 2_655 ?
Cl1 Cl1 O2 14.8(7) 2_655 2_655 ?
O3 Cl1 O2 84.5(7) 2_655 2_655 ?
O4 Cl1 O2 80.6(4) . 2_655 ?
O5 Cl1 O2 75.4(7) . 2_655 ?
O3 Cl1 O2 54.9(6) . 2_655 ?
O2 Cl1 O2 163.5(7) . 2_655 ?
O5 Cl1 O2 77.8(6) 2_655 2_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
C4 N1 C1 C20 174.0(14) . . . . ?
Fe1 N1 C1 C20 -19(2) . . . . ?
C4 N1 C1 C2 -5.3(15) . . . . ?
Fe1 N1 C1 C2 162.1(10) . . . . ?
N1 C1 C2 C3 8.3(19) . . . . ?
C20 C1 C2 C3 -171.0(16) . . . . ?
N1 C1 C2 C21 -163.9(14) . . . . ?
C20 C1 C2 C21 17(3) . . . . ?
N1 C1 C2 C21A 145.3(15) . . . . ?
C20 C1 C2 C21A -34(3) . . . . ?
C1 C2 C3 C4 -7.5(18) . . . . ?
C21 C2 C3 C4 164.4(15) . . . . ?
C21A C2 C3 C4 -147.4(14) . . . . ?
C1 C2 C3 C23 -174.0(16) . . . . ?
C21 C2 C3 C23 -2(3) . . . . ?
C1 C2 C3 C23A 150.5(17) . . . . ?
C21A C2 C3 C23A 11(3) . . . . ?
C1 N1 C4 C5 173.7(11) . . . . ?
Fe1 N1 C4 C5 7.0(15) . . . . ?
C1 N1 C4 C3 0.5(13) . . . . ?
Fe1 N1 C4 C3 -166.1(9) . . . . ?
C2 C3 C4 N1 4.6(16) . . . . ?
C23 C3 C4 N1 171.8(14) . . . . ?
C23A C3 C4 N1 -154.6(15) . . . . ?
C2 C3 C4 C5 -168.4(12) . . . . ?
C23 C3 C4 C5 -1(2) . . . . ?
C23A C3 C4 C5 32(2) . . . . ?
N1 C4 C5 C6 -5.4(16) . . . . ?
C3 C4 C5 C6 166.7(11) . . . . ?
C4 C5 C6 N2 2.4(14) . . . . ?
C4 C5 C6 C7 -166.5(9) . . . . ?
C9 N2 C6 C5 -169.7(7) . . . . ?
Fe1 N2 C6 C5 -1.0(11) . . . . ?
C9 N2 C6 C7 0.8(7) . . . . ?
Fe1 N2 C6 C7 169.6(5) . . . . ?
C5 C6 C7 C8 167.3(8) . . . . ?
N2 C6 C7 C8 -3.0(9) . . . . ?
C5 C6 C7 C25 -15.2(13) . . . . ?
N2 C6 C7 C25 174.6(7) . . . . ?
C6 C7 C8 C9 3.7(9) . . . . ?
C25 C7 C8 C9 -173.7(8) . . . . ?
C6 C7 C8 C27 179.3(8) . . . . ?
C25 C7 C8 C27 1.9(14) . . . . ?
C6 N2 C9 C10 -174.2(6) . . . . ?
Fe1 N2 C9 C10 16.7(9) . . . . ?
C6 N2 C9 C8 1.4(7) . . . . ?
Fe1 N2 C9 C8 -167.7(5) . . . . ?
C7 C8 C9 N2 -3.3(8) . . . . ?
C27 C8 C9 N2 -179.0(7) . . . . ?
C7 C8 C9 C10 172.3(7) . . . . ?
C27 C8 C9 C10 -3.5(12) . . . . ?
N2 C9 C10 C11 14.5(11) . . . . ?
C8 C9 C10 C11 -160.4(7) . . . . ?
N2 C9 C10 C38 -152.5(8) . . . 2_655 ?
C8 C9 C10 C38 32.5(12) . . . 2_655 ?
C14 N3 C11 C10 178.7(6) . . . . ?
Fe1 N3 C11 C10 -9.2(9) . . . . ?
C14 N3 C11 C12 2.0(6) . . . . ?
Fe1 N3 C11 C12 174.1(4) . . . . ?
C9 C10 C11 N3 -18.7(10) . . . . ?
C38 C10 C11 N3 149.8(7) 2_655 . . . ?
C9 C10 C11 C12 157.5(6) . . . . ?
C38 C10 C11 C12 -33.9(10) 2_655 . . . ?
N3 C11 C12 C13 -0.4(7) . . . . ?
C10 C11 C12 C13 -177.1(6) . . . . ?
N3 C11 C12 C29 169.9(6) . . . . ?
C10 C11 C12 C29 -6.8(10) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C29 C12 C13 C14 -171.6(6) . . . . ?
C11 C12 C13 C31 176.3(6) . . . . ?
C29 C12 C13 C31 6.1(11) . . . . ?
C11 N3 C14 C15 175.7(6) . . . . ?
Fe1 N3 C14 C15 3.9(9) . . . . ?
C11 N3 C14 C13 -2.9(6) . . . . ?
Fe1 N3 C14 C13 -174.7(4) . . . . ?
C12 C13 C14 N3 2.6(7) . . . . ?
C31 C13 C14 N3 -175.1(6) . . . . ?
C12 C13 C14 C15 -175.9(6) . . . . ?
C31 C13 C14 C15 6.4(10) . . . . ?
N3 C14 C15 C16 -1.6(10) . . . . ?
C13 C14 C15 C16 176.7(6) . . . . ?
C19 N4 C16 C15 -173.8(7) . . . . ?
Fe1 N4 C16 C15 -0.1(9) . . . . ?
C19 N4 C16 C17 4.5(8) . . . . ?
Fe1 N4 C16 C17 178.2(4) . . . . ?
C14 C15 C16 N4 -0.4(10) . . . . ?
C14 C15 C16 C17 -178.5(6) . . . . ?
N4 C16 C17 C18 -3.0(7) . . . . ?
C15 C16 C17 C18 175.3(6) . . . . ?
N4 C16 C17 C33 174.7(6) . . . . ?
C15 C16 C17 C33 -7.0(10) . . . . ?
C16 C17 C18 C19 0.3(9) . . . . ?
C33 C17 C18 C19 -177.3(7) . . . . ?
C16 C17 C18 C35 174.1(8) . . . . ?
C33 C17 C18 C35 -3.5(13) . . . . ?
C16 N4 C19 C20 177.7(11) . . . . ?
Fe1 N4 C19 C20 3.7(15) . . . . ?
C16 N4 C19 C18 -4.3(10) . . . . ?
Fe1 N4 C19 C18 -178.3(6) . . . . ?
C17 C18 C19 N4 2.6(11) . . . . ?
C35 C18 C19 N4 -171.2(9) . . . . ?
C17 C18 C19 C20 -179.6(12) . . . . ?
C35 C18 C19 C20 6.7(18) . . . . ?
N4 C19 C20 C1 24(2) . . . . ?
C18 C19 C20 C1 -153.8(13) . . . . ?
N4 C19 C20 C37 -132.3(10) . . . . ?
C18 C19 C20 C37 50.0(18) . . . . ?
N1 C1 C20 C19 -16(2) . . . . ?
C2 C1 C20 C19 163.1(15) . . . . ?
N1 C1 C20 C37 139.5(12) . . . . ?
C2 C1 C20 C37 -41(2) . . . . ?
C3 C2 C21 C22 106(2) . . . . ?
C1 C2 C21 C22 -83(2) . . . . ?
C3 C2 C21A C22A -132.8(16) . . . . ?
C1 C2 C21A C22A 94.0(18) . . . . ?
C2 C3 C23 C24 -111(2) . . . . ?
C4 C3 C23 C24 85.0(19) . . . . ?
C2 C3 C23A C24A 106(2) . . . . ?
C4 C3 C23A C24A -98.8(19) . . . . ?
C8 C7 C25 C26 94.7(12) . . . . ?
C6 C7 C25 C26 -82.4(10) . . . . ?
C7 C8 C27 C28 -96.2(10) . . . . ?
C9 C8 C27 C28 78.6(10) . . . . ?
C13 C12 C29 C30 91.2(9) . . . . ?
C11 C12 C29 C30 -77.3(10) . . . . ?
C12 C13 C31 C32 -97.5(8) . . . . ?
C14 C13 C31 C32 79.7(8) . . . . ?
C18 C17 C33 C34 96.3(9) . . . . ?
C16 C17 C33 C34 -80.9(9) . . . . ?
C17 C18 C35 C36 -90.6(11) . . . . ?
C19 C18 C35 C36 82.0(13) . . . . ?
C19 C20 C37 C38 66.2(19) . . . . ?
C1 C20 C37 C38 -91.4(17) . . . . ?
C20 C37 C38 C10 5(2) . . . 2_655 ?
Cl1 O4 Cl1 O3 68.2(16) 2_655 . . 2_655 ?
Cl1 O4 Cl1 O5 89.5(10) 2_655 . . . ?
Cl1 O4 Cl1 O3 -22.5(7) 2_655 . . . ?
Cl1 O4 Cl1 O2 -157.8(13) 2_655 . . . ?
Cl1 O4 Cl1 O5 -65.6(9) 2_655 . . 2_655 ?
Cl1 O4 Cl1 O2 13.6(8) 2_655 . . 2_655 ?
O3 O5 Cl1 Cl1 -96.3(7) 2_655 . . 2_655 ?
Cl1 O5 Cl1 O3 96.3(7) 2_655 . . 2_655 ?
O3 O5 Cl1 O4 -170.6(7) 2_655 . . . ?
Cl1 O5 Cl1 O4 -74.3(2) 2_655 . . . ?
O3 O5 Cl1 O3 -46.4(12) 2_655 . . . ?
Cl1 O5 Cl1 O3 49.9(6) 2_655 . . . ?
O3 O5 Cl1 O2 75.5(9) 2_655 . . . ?
Cl1 O5 Cl1 O2 171.8(6) 2_655 . . . ?
O3 O5 Cl1 O5 -111(2) 2_655 . . 2_655 ?
Cl1 O5 Cl1 O5 -15(2) 2_655 . . 2_655 ?
O3 O5 Cl1 O2 -89.2(7) 2_655 . . 2_655 ?
Cl1 O5 Cl1 O2 7.1(4) 2_655 . . 2_655 ?
O3 O3 Cl1 Cl1 123.5(16) 2_655 . . 2_655 ?
O5 O3 Cl1 Cl1 -78.1(11) 2_655 . . 2_655 ?
O2 O3 Cl1 Cl1 18.2(9) 2_655 . . 2_655 ?
Cl1 O3 Cl1 O3 -123.5(16) 2_655 . . 2_655 ?
O5 O3 Cl1 O3 158.4(13) 2_655 . . 2_655 ?
O2 O3 Cl1 O3 -105.3(12) 2_655 . . 2_655 ?
Cl1 O3 Cl1 O4 27.2(8) 2_655 . . . ?
O3 O3 Cl1 O4 150.7(9) 2_655 . . . ?
O5 O3 Cl1 O4 -50.9(8) 2_655 . . . ?
O2 O3 Cl1 O4 45.4(9) 2_655 . . . ?
Cl1 O3 Cl1 O5 -71.6(12) 2_655 . . . ?
O3 O3 Cl1 O5 51.9(12) 2_655 . . . ?
O5 O3 Cl1 O5 -149.8(8) 2_655 . . . ?
O2 O3 Cl1 O5 -53.5(10) 2_655 . . . ?
Cl1 O3 Cl1 O2 164.3(12) 2_655 . . . ?
O3 O3 Cl1 O2 -72.2(12) 2_655 . . . ?
O5 O3 Cl1 O2 86.2(9) 2_655 . . . ?
O2 O3 Cl1 O2 -177.5(6) 2_655 . . . ?
Cl1 O3 Cl1 O5 78.1(11) 2_655 . . 2_655 ?
O3 O3 Cl1 O5 -158.4(13) 2_655 . . 2_655 ?
O2 O3 Cl1 O5 96.3(8) 2_655 . . 2_655 ?
Cl1 O3 Cl1 O2 -18.2(9) 2_655 . . 2_655 ?
O3 O3 Cl1 O2 105.3(12) 2_655 . . 2_655 ?
O5 O3 Cl1 O2 -96.3(8) 2_655 . . 2_655 ?
O3 O2 Cl1 Cl1 91.3(17) 2_655 . . 2_655 ?
Cl1 O2 Cl1 O3 -91.3(17) 2_655 . . 2_655 ?
O3 O2 Cl1 O4 -162.1(9) 2_655 . . . ?
Cl1 O2 Cl1 O4 107(2) 2_655 . . . ?
O3 O2 Cl1 O5 -66.7(9) 2_655 . . . ?
Cl1 O2 Cl1 O5 -158(2) 2_655 . . . ?
O3 O2 Cl1 O3 56.2(12) 2_655 . . . ?
Cl1 O2 Cl1 O3 -35.1(15) 2_655 . . . ?
O3 O2 Cl1 O5 116.5(9) 2_655 . . 2_655 ?
Cl1 O2 Cl1 O5 25.1(17) 2_655 . . 2_655 ?
O3 O2 Cl1 O2 49.2(17) 2_655 . . 2_655 ?
Cl1 O2 Cl1 O2 -42.2(2) 2_655 . . 2_655 ?

_refine_diff_density_max         1.018
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.102




