# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_4a-BPh4
_database_code_depnum_ccdc_archive 'CCDC 1576745'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C77 H63 B Br Fe N7 O6'
_chemical_formula_moiety         'C37 H43 Br Fe N7 O2, C24 H20 B, 4(C4 O)'
_chemical_formula_weight         1328.90
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
_space_group_IT_number           52
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,+Z
3 +X,1/2-Y,1/2-Z
4 1/2-X,1/2+Y,1/2-Z
5 -X,-Y,-Z
6 -1/2+X,+Y,-Z
7 -X,-1/2+Y,-1/2+Z
8 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   26.864(7)
_cell_length_b                   15.259(4)
_cell_length_c                   17.790(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     7292(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15250
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2752.00
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_T_max  0.673

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            90308
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.002
_diffrn_reflns_theta_full        27.490
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8377
_reflns_number_gt                7322
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2077
_refine_ls_wR_factor_gt          0.2012
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8361
_refine_ls_number_parameters     444
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0884P)²+7.4950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Br1 Br 0.47822(6) 0.12428(14) 0.84237(10) 0.0486(3) Uani 0.50 1 d P . .
Fe1 Fe 0.475989(19) 0.2500 0.7500 0.03837(19) Uani 1 2 d S . .
O1 O 0.36859(14) 0.2500 0.7500 0.118(2) Uani 1 2 d S . .
O2 O 0.4705(5) 0.1105(11) 0.8486(9) 0.095(7) Uani 0.50 1 d P . .
O3 O 0.5698(3) 0.4261(4) 0.4798(4) 0.185(3) Uani 1 1 d . . .
O4 O 0.7500 0.0000 0.009(3) 0.59(2) Uiso 1 2 d S . .
O5 O 0.7505(10) 0.1511(18) 0.2450(15) 0.292(10) Uiso 0.50 1 d P . .
N1 N 0.46664(9) 0.12155(16) 0.61261(14) 0.0415(6) Uani 1 1 d . . .
N2 N 0.49823(9) 0.08026(18) 0.56576(15) 0.0484(6) Uani 1 1 d . . .
N3 N 0.54277(9) 0.10437(19) 0.59057(16) 0.0494(7) Uani 1 1 d . . .
N4 N 0.55094(12) 0.2500 0.7500 0.0399(8) Uani 1 2 d S . .
C1 C 0.4092(2) 0.2500 0.7500 0.0693(17) Uani 1 2 d S . .
C2 C 0.4732(2) 0.1658(6) 0.8103(4) 0.0409(13) Uani 0.50 1 d P . .
C3 C 0.48897(10) 0.1709(2) 0.66609(17) 0.0421(6) Uani 1 1 d . . .
C4 C 0.53946(10) 0.1590(2) 0.65095(17) 0.0449(7) Uani 1 1 d . . .
C5 C 0.57563(11) 0.2025(2) 0.69792(18) 0.0481(8) Uani 1 1 d . . .
C6 C 0.62730(12) 0.2021(3) 0.6960(2) 0.0694(12) Uani 1 1 d . . .
H4 H 0.6448 0.1699 0.6587 0.083 Uiso 1 1 calc R . .
C7 C 0.65260(17) 0.2500 0.7500 0.079(2) Uani 1 2 d S . .
H3 H 0.6880 0.2500 0.7500 0.095 Uiso 1 2 calc SR . .
C8 C 0.58705(13) 0.0729(3) 0.5513(2) 0.0638(11) Uani 1 1 d . . .
H8A H 0.5775 0.0273 0.5152 0.077 Uiso 1 1 calc R . .
H8B H 0.6106 0.0484 0.5878 0.077 Uiso 1 1 calc R . .
H8C H 0.6028 0.1217 0.5245 0.077 Uiso 1 1 calc R . .
C9 C 0.41377(10) 0.1048(2) 0.60312(17) 0.0424(6) Uani 1 1 d . . .
C10 C 0.39289(13) 0.0375(2) 0.64465(18) 0.0524(8) Uani 1 1 d . . .
C11 C 0.34231(15) 0.0221(3) 0.6347(2) 0.0669(10) Uani 1 1 d . . .
H11 H 0.3266 -0.0235 0.6623 0.080 Uiso 1 1 calc R . .
C12 C 0.31468(13) 0.0720(3) 0.5855(2) 0.0666(10) Uani 1 1 d . . .
H12 H 0.2802 0.0605 0.5796 0.080 Uiso 1 1 calc R . .
C13 C 0.33640(12) 0.1383(3) 0.5449(2) 0.0592(9) Uani 1 1 d . . .
H13 H 0.3168 0.1717 0.5110 0.071 Uiso 1 1 calc R . .
C14 C 0.38717(11) 0.1571(2) 0.55308(19) 0.0466(7) Uani 1 1 d . . .
C15 C 0.42307(18) -0.0186(3) 0.6983(2) 0.0758(12) Uani 1 1 d . . .
H15 H 0.4532 0.0160 0.7129 0.091 Uiso 1 1 calc R . .
C16 C 0.3952(3) -0.0399(5) 0.7696(3) 0.128(3) Uani 1 1 d . . .
H16A H 0.3645 -0.0715 0.7571 0.153 Uiso 1 1 calc R . .
H16B H 0.3868 0.0145 0.7960 0.153 Uiso 1 1 calc R . .
H16C H 0.4161 -0.0766 0.8020 0.153 Uiso 1 1 calc R . .
C17 C 0.4413(3) -0.1019(4) 0.6583(4) 0.109(2) Uani 1 1 d . . .
H17A H 0.4616 -0.0856 0.6148 0.131 Uiso 1 1 calc R . .
H17B H 0.4126 -0.1363 0.6415 0.131 Uiso 1 1 calc R . .
H17C H 0.4613 -0.1370 0.6932 0.131 Uiso 1 1 calc R . .
C18 C 0.41008(15) 0.2309(2) 0.5083(2) 0.0610(9) Uani 1 1 d . . .
H18 H 0.4444 0.2415 0.5282 0.073 Uiso 1 1 calc R . .
C19 C 0.38031(18) 0.3161(3) 0.5165(4) 0.0907(16) Uani 1 1 d . . .
H19A H 0.3795 0.3336 0.5694 0.109 Uiso 1 1 calc R . .
H19B H 0.3462 0.3068 0.4984 0.109 Uiso 1 1 calc R . .
H19C H 0.3962 0.3624 0.4867 0.109 Uiso 1 1 calc R . .
C20 C 0.4147(2) 0.2048(4) 0.4255(3) 0.0982(18) Uani 1 1 d . . .
H20A H 0.4309 0.2522 0.3975 0.118 Uiso 1 1 calc R . .
H20B H 0.3814 0.1944 0.4047 0.118 Uiso 1 1 calc R . .
H20C H 0.4346 0.1512 0.4214 0.118 Uiso 1 1 calc R . .
C21 C 0.69919(15) -0.0015(3) 0.7318(2) 0.0642(10) Uani 1 1 d . . .
C22 C 0.65427(15) -0.0367(3) 0.7037(2) 0.0702(11) Uani 1 1 d . . .
H22 H 0.6549 -0.0644 0.6559 0.084 Uiso 1 1 calc R . .
C23 C 0.60955(18) -0.0330(4) 0.7417(3) 0.0922(16) Uani 1 1 d . . .
H23 H 0.5806 -0.0586 0.7204 0.111 Uiso 1 1 calc R . .
C24 C 0.6071(2) 0.0081(5) 0.8112(3) 0.122(3) Uani 1 1 d . . .
H24 H 0.5764 0.0126 0.8375 0.147 Uiso 1 1 calc R . .
C25 C 0.6502(3) 0.0424(5) 0.8410(3) 0.130(3) Uani 1 1 d . . .
H25 H 0.6494 0.0687 0.8894 0.156 Uiso 1 1 calc R . .
C26 C 0.6948(2) 0.0393(4) 0.8015(2) 0.0967(18) Uani 1 1 d . . .
H26 H 0.7235 0.0660 0.8229 0.116 Uiso 1 1 calc R . .
C27 C 0.74460(11) 0.0892(2) 0.62952(18) 0.0507(8) Uani 1 1 d . . .
C28 C 0.71797(12) 0.0896(3) 0.5621(2) 0.0564(8) Uani 1 1 d . . .
H28 H 0.7050 0.0357 0.5437 0.068 Uiso 1 1 calc R . .
C29 C 0.70966(14) 0.1650(3) 0.5209(3) 0.0780(14) Uani 1 1 d . . .
H29 H 0.6915 0.1621 0.4752 0.094 Uiso 1 1 calc R . .
C30 C 0.72765(19) 0.2441(4) 0.5461(4) 0.0955(19) Uani 1 1 d . . .
H30 H 0.7220 0.2961 0.5179 0.115 Uiso 1 1 calc R . .
C31 C 0.75385(19) 0.2474(3) 0.6122(4) 0.0887(17) Uani 1 1 d . . .
H31 H 0.7663 0.3018 0.6300 0.106 Uiso 1 1 calc R . .
C32 C 0.76223(15) 0.1708(3) 0.6535(2) 0.0672(11) Uani 1 1 d . . .
H32 H 0.7804 0.1744 0.6991 0.081 Uiso 1 1 calc R . .
C33 C 0.5227(2) 0.3844(4) 0.4464(4) 0.104(2) Uani 1 1 d . . .
C34 C 0.5374(3) 0.2972(6) 0.4189(7) 0.077(3) Uani 0.50 1 d P . .
C35 C 0.5854(8) 0.2792(11) 0.4490(11) 0.116(7) Uani 0.50 1 d P . .
C36 C 0.6023(5) 0.3452(8) 0.4878(10) 0.280(10) Uani 1 1 d . . .
C37 C 0.5483(6) 0.2853(12) 0.4934(13) 0.124(7) Uani 0.50 1 d P . .
C38 C 0.5826(13) 0.2743(13) 0.4893(11) 0.143(11) Uani 0.50 1 d P . .
C39 C 0.7930(9) 0.0091(16) 0.0629(14) 0.343(11) Uiso 1 1 d . . .
C40 C 0.7752(14) 0.074(2) 0.121(2) 0.244(12) Uiso 0.50 1 d P . .
C41 C 0.7271(15) 0.055(2) 0.147(2) 0.268(14) Uiso 0.50 1 d P . .
C42 C 0.7166(7) 0.1556(13) 0.2901(11) 0.137(5) Uiso 0.50 1 d P . .
C43 C 0.7074(7) 0.2298(13) 0.2943(9) 0.256(7) Uiso 1 1 d . . .
C44 C 0.7480(8) 0.2760(13) 0.3183(11) 0.152(6) Uiso 0.50 1 d P . .
B1 B 0.7500 0.0000 0.6809(3) 0.0520(12) Uani 1 2 d S . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Br1 C2 0.863(9) . ?
Br1 Fe1 2.527(2) . ?
Fe1 C2 1.676(10) 3_556 ?
Fe1 C2 1.676(10) . ?
Fe1 C1 1.793(5) . ?
Fe1 C3 1.951(3) 3_556 ?
Fe1 C3 1.951(3) . ?
Fe1 N4 2.013(3) . ?
Fe1 Br1 2.527(2) 3_556 ?
O1 C1 1.092(6) . ?
O2 C2 1.087(19) . ?
O3 C36 1.519(10) . ?
O3 C33 1.535(9) . ?
O4 C39 1.51(3) 2_655 ?
O4 C39 1.51(3) . ?
O5 C42 1.22(3) . ?
O5 C44 1.58(3) 3 ?
O5 C43 1.88(3) . ?
N1 N2 1.346(3) . ?
N1 C3 1.353(4) . ?
N1 C9 1.453(3) . ?
N2 N3 1.327(3) . ?
N3 C4 1.363(4) . ?
N3 C8 1.461(4) . ?
N4 C5 1.351(3) 3_556 ?
N4 C5 1.351(3) . ?
C3 C4 1.395(4) . ?
C4 C5 1.443(4) . ?
C5 C6 1.389(4) . ?
C6 C7 1.385(4) . ?
C6 H4 0.9500 . ?
C7 C6 1.385(4) 3_556 ?
C7 H3 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.384(5) . ?
C9 C14 1.392(5) . ?
C10 C11 1.390(5) . ?
C10 C15 1.517(5) . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(4) . ?
C13 H13 0.9500 . ?
C14 C18 1.511(5) . ?
C15 C16 1.508(7) . ?
C15 C17 1.537(7) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.530(6) . ?
C18 C19 1.533(6) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.392(6) . ?
C21 C22 1.412(5) . ?
C21 B1 1.638(5) . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.397(5) . ?
C27 C32 1.399(5) . ?
C27 B1 1.645(5) . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.471(10) . ?
C33 C37 1.859(17) . ?
C34 C37 1.37(2) . ?
C34 C35 1.42(2) . ?
C34 C38 1.78(3) . ?
C35 C38 0.72(2) . ?
C35 C37 1.28(3) . ?
C35 C36 1.302(17) . ?
C36 C38 1.21(3) . ?
C36 C37 1.72(2) . ?
C37 C38 0.94(3) . ?
C39 C40 1.51(3) . ?
C39 C41 1.86(4) 2_655 ?
C40 C41 1.40(4) . ?
C40 C41 2.01(4) 2_655 ?
C41 C39 1.86(4) 2_655 ?
C41 C40 2.01(4) 2_655 ?
C42 C43 1.16(2) . ?
C43 C44 1.37(2) . ?
C43 C43 1.69(3) 3 ?
C44 O5 1.58(3) 3 ?
B1 C21 1.639(5) 2_655 ?
B1 C27 1.645(5) 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
C2 Br1 Fe1 7.8(4) . . ?
C2 Fe1 C2 174.9(4) 3_556 . ?
C2 Fe1 C1 87.4(2) 3_556 . ?
C2 Fe1 C1 87.4(2) . . ?
C2 Fe1 C3 91.4(2) 3_556 3_556 ?
C2 Fe1 C3 89.6(2) . 3_556 ?
C1 Fe1 C3 100.29(8) . 3_556 ?
C2 Fe1 C3 89.6(2) 3_556 . ?
C2 Fe1 C3 91.4(2) . . ?
C1 Fe1 C3 100.29(8) . . ?
C3 Fe1 C3 159.42(16) 3_556 . ?
C2 Fe1 N4 92.6(2) 3_556 . ?
C2 Fe1 N4 92.6(2) . . ?
C1 Fe1 N4 180.0 . . ?
C3 Fe1 N4 79.71(8) 3_556 . ?
C3 Fe1 N4 79.71(8) . . ?
C2 Fe1 Br1 4.0(2) 3_556 3_556 ?
C2 Fe1 Br1 178.6(2) . 3_556 ?
C1 Fe1 Br1 91.36(4) . 3_556 ?
C3 Fe1 Br1 91.35(11) 3_556 3_556 ?
C3 Fe1 Br1 88.16(11) . 3_556 ?
N4 Fe1 Br1 88.64(4) . 3_556 ?
C2 Fe1 Br1 178.6(2) 3_556 . ?
C2 Fe1 Br1 4.0(2) . . ?
C1 Fe1 Br1 91.36(4) . . ?
C3 Fe1 Br1 88.16(11) 3_556 . ?
C3 Fe1 Br1 91.35(11) . . ?
N4 Fe1 Br1 88.64(4) . . ?
Br1 Fe1 Br1 177.28(8) 3_556 . ?
C36 O3 C33 100.0(6) . . ?
C39 O4 C39 101(4) 2_655 . ?
C42 O5 C44 113(2) . 3 ?
C42 O5 C43 36.5(13) . . ?
C44 O5 C43 81.7(14) 3 . ?
N2 N1 C3 114.6(2) . . ?
N2 N1 C9 117.5(2) . . ?
C3 N1 C9 127.8(2) . . ?
N3 N2 N1 103.5(2) . . ?
N2 N3 C4 111.9(2) . . ?
N2 N3 C8 118.9(2) . . ?
C4 N3 C8 129.2(3) . . ?
C5 N4 C5 121.2(3) 3_556 . ?
C5 N4 Fe1 119.41(17) 3_556 . ?
C5 N4 Fe1 119.41(17) . . ?
O1 C1 Fe1 180.0 . . ?
Br1 C2 O2 13.2(9) . . ?
Br1 C2 Fe1 168.3(6) . . ?
O2 C2 Fe1 178.4(11) . . ?
N1 C3 C4 102.9(2) . . ?
N1 C3 Fe1 143.4(2) . . ?
C4 C3 Fe1 113.7(2) . . ?
N3 C4 C3 107.2(2) . . ?
N3 C4 C5 133.9(3) . . ?
C3 C4 C5 118.9(2) . . ?
N4 C5 C6 120.7(3) . . ?
N4 C5 C4 108.3(2) . . ?
C6 C5 C4 131.1(3) . . ?
C7 C6 C5 118.1(3) . . ?
C7 C6 H4 120.9 . . ?
C5 C6 H4 120.9 . . ?
C6 C7 C6 121.2(4) . 3_556 ?
C6 C7 H3 119.4 . . ?
C6 C7 H3 119.4 3_556 . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 123.9(3) . . ?
C10 C9 N1 117.7(3) . . ?
C14 C9 N1 118.4(3) . . ?
C9 C10 C11 117.0(3) . . ?
C9 C10 C15 122.6(3) . . ?
C11 C10 C15 120.5(3) . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 116.6(3) . . ?
C9 C14 C18 123.7(3) . . ?
C13 C14 C18 119.6(3) . . ?
C16 C15 C10 112.7(5) . . ?
C16 C15 C17 111.6(5) . . ?
C10 C15 C17 110.2(3) . . ?
C16 C15 H15 107.3 . . ?
C10 C15 H15 107.3 . . ?
C17 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C20 110.3(3) . . ?
C14 C18 C19 111.7(4) . . ?
C20 C18 C19 110.7(4) . . ?
C14 C18 H18 108.0 . . ?
C20 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 114.4(4) . . ?
C26 C21 B1 123.8(3) . . ?
C22 C21 B1 121.4(3) . . ?
C23 C22 C21 123.8(4) . . ?
C23 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
C22 C23 C24 119.7(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 118.3(5) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 121.2(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 122.5(5) . . ?
C25 C26 H26 118.7 . . ?
C21 C26 H26 118.7 . . ?
C28 C27 C32 115.5(4) . . ?
C28 C27 B1 121.7(3) . . ?
C32 C27 B1 122.5(3) . . ?
C29 C28 C27 122.8(4) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C30 C29 C28 120.1(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 119.4(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.2(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 122.0(5) . . ?
C31 C32 H32 119.0 . . ?
C27 C32 H32 119.0 . . ?
C34 C33 O3 106.4(6) . . ?
C34 C33 C37 46.8(9) . . ?
O3 C33 C37 81.9(7) . . ?
C37 C34 C35 54.3(11) . . ?
C37 C34 C33 81.7(11) . . ?
C35 C34 C33 107.0(9) . . ?
C37 C34 C38 31.4(11) . . ?
C35 C34 C38 22.9(13) . . ?
C33 C34 C38 97.3(9) . . ?
C38 C35 C37 47(4) . . ?
C38 C35 C36 66(3) . . ?
C37 C35 C36 83.6(17) . . ?
C38 C35 C34 107(4) . . ?
C37 C35 C34 60.7(12) . . ?
C36 C35 C34 111.4(12) . . ?
C38 C36 C35 33.3(10) . . ?
C38 C36 O3 118.6(17) . . ?
C35 C36 O3 112.3(9) . . ?
C38 C36 C37 31.7(13) . . ?
C35 C36 C37 47.6(15) . . ?
O3 C36 C37 87.2(9) . . ?
C38 C37 C35 34.1(16) . . ?
C38 C37 C34 99(3) . . ?
C35 C37 C34 65.0(14) . . ?
C38 C37 C36 42.5(18) . . ?
C35 C37 C36 48.8(9) . . ?
C34 C37 C36 93.0(12) . . ?
C38 C37 C33 118(2) . . ?
C35 C37 C33 94.0(14) . . ?
C34 C37 C33 51.5(7) . . ?
C36 C37 C33 81.6(8) . . ?
C35 C38 C37 99(5) . . ?
C35 C38 C36 81(3) . . ?
C37 C38 C36 105.8(19) . . ?
C35 C38 C34 50(3) . . ?
C37 C38 C34 50(2) . . ?
C36 C38 C34 96.2(12) . . ?
O4 C39 C40 105(2) . . ?
O4 C39 C41 104(2) . 2_655 ?
C40 C39 C41 72.3(18) . 2_655 ?
C41 C40 C39 112(3) . . ?
C41 C40 C41 72(3) . 2_655 ?
C39 C40 C41 62.0(17) . 2_655 ?
C40 C41 C39 97(3) . 2_655 ?
C40 C41 C40 99(3) . 2_655 ?
C39 C41 C40 45.7(14) 2_655 2_655 ?
C43 C42 O5 105(2) . . ?
C42 C43 C44 110.7(19) . . ?
C42 C43 C43 107(2) . 3 ?
C44 C43 C43 95.9(14) . 3 ?
C42 C43 O5 38.5(13) . . ?
C44 C43 O5 89.1(15) . . ?
C43 C43 O5 78.5(12) 3 . ?
C43 C44 O5 100.1(18) . 3 ?
C21 B1 C21 112.9(4) . 2_655 ?
C21 B1 C27 111.66(18) . 2_655 ?
C21 B1 C27 104.18(19) 2_655 2_655 ?
C21 B1 C27 104.18(19) . . ?
C21 B1 C27 111.66(18) 2_655 . ?
C27 B1 C27 112.6(4) 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
C2 Br1 Fe1 C2 41(12) . . . 3_556 ?
C2 Br1 Fe1 C1 10(3) . . . . ?
C2 Br1 Fe1 C3 111(3) . . . 3_556 ?
C2 Br1 Fe1 C3 -90(3) . . . . ?
C2 Br1 Fe1 N4 -170(3) . . . . ?
C2 Br1 Fe1 Br1 -170(3) . . . 3_556 ?
C3 N1 N2 N3 0.0(4) . . . . ?
C9 N1 N2 N3 -176.7(3) . . . . ?
N1 N2 N3 C4 0.0(4) . . . . ?
N1 N2 N3 C8 -178.7(3) . . . . ?
C2 Fe1 N4 C5 91.8(3) 3_556 . . 3_556 ?
C2 Fe1 N4 C5 -88.2(3) . . . 3_556 ?
C1 Fe1 N4 C5 0(28) . . . 3_556 ?
C3 Fe1 N4 C5 0.9(2) 3_556 . . 3_556 ?
C3 Fe1 N4 C5 -179.1(2) . . . 3_556 ?
Br1 Fe1 N4 C5 92.52(19) 3_556 . . 3_556 ?
Br1 Fe1 N4 C5 -87.48(19) . . . 3_556 ?
C2 Fe1 N4 C5 -88.2(3) 3_556 . . . ?
C2 Fe1 N4 C5 91.8(3) . . . . ?
C1 Fe1 N4 C5 0(63) . . . . ?
C3 Fe1 N4 C5 -179.1(2) 3_556 . . . ?
C3 Fe1 N4 C5 0.9(2) . . . . ?
Br1 Fe1 N4 C5 -87.48(19) 3_556 . . . ?
Br1 Fe1 N4 C5 92.52(19) . . . . ?
C2 Fe1 C1 O1 0(100) 3_556 . . . ?
C2 Fe1 C1 O1 0(88) . . . . ?
C3 Fe1 C1 O1 0(100) 3_556 . . . ?
C3 Fe1 C1 O1 0(85) . . . . ?
N4 Fe1 C1 O1 0(100) . . . . ?
Br1 Fe1 C1 O1 0(100) 3_556 . . . ?
Br1 Fe1 C1 O1 0(88) . . . . ?
Fe1 Br1 C2 O2 177(5) . . . . ?
C2 Fe1 C2 Br1 -170(3) 3_556 . . . ?
C1 Fe1 C2 Br1 -170(3) . . . . ?
C3 Fe1 C2 Br1 -69(3) 3_556 . . . ?
C3 Fe1 C2 Br1 90(3) . . . . ?
N4 Fe1 C2 Br1 10(3) . . . . ?
Br1 Fe1 C2 Br1 160(7) 3_556 . . . ?
C2 Fe1 C2 O2 37(43) 3_556 . . . ?
C1 Fe1 C2 O2 37(43) . . . . ?
C3 Fe1 C2 O2 137(43) 3_556 . . . ?
C3 Fe1 C2 O2 -64(43) . . . . ?
N4 Fe1 C2 O2 -143(43) . . . . ?
Br1 Fe1 C2 O2 6(48) 3_556 . . . ?
Br1 Fe1 C2 O2 -154(45) . . . . ?
N2 N1 C3 C4 0.0(4) . . . . ?
C9 N1 C3 C4 176.3(3) . . . . ?
N2 N1 C3 Fe1 177.9(3) . . . . ?
C9 N1 C3 Fe1 -5.8(6) . . . . ?
C2 Fe1 C3 N1 -86.4(5) 3_556 . . . ?
C2 Fe1 C3 N1 88.5(5) . . . . ?
C1 Fe1 C3 N1 0.9(4) . . . . ?
C3 Fe1 C3 N1 -179.1(4) 3_556 . . . ?
N4 Fe1 C3 N1 -179.1(4) . . . . ?
Br1 Fe1 C3 N1 -90.1(4) 3_556 . . . ?
Br1 Fe1 C3 N1 92.5(4) . . . . ?
C2 Fe1 C3 C4 91.4(3) 3_556 . . . ?
C2 Fe1 C3 C4 -93.6(3) . . . . ?
C1 Fe1 C3 C4 178.7(2) . . . . ?
C3 Fe1 C3 C4 -1.3(2) 3_556 . . . ?
N4 Fe1 C3 C4 -1.3(2) . . . . ?
Br1 Fe1 C3 C4 87.7(3) 3_556 . . . ?
Br1 Fe1 C3 C4 -89.7(3) . . . . ?
N2 N3 C4 C3 0.0(4) . . . . ?
C8 N3 C4 C3 178.5(4) . . . . ?
N2 N3 C4 C5 179.7(4) . . . . ?
C8 N3 C4 C5 -1.9(7) . . . . ?
N1 C3 C4 N3 0.0(4) . . . . ?
Fe1 C3 C4 N3 -178.7(2) . . . . ?
N1 C3 C4 C5 -179.7(3) . . . . ?
Fe1 C3 C4 C5 1.6(4) . . . . ?
C5 N4 C5 C6 -0.8(3) 3_556 . . . ?
Fe1 N4 C5 C6 179.2(3) . . . . ?
C5 N4 C5 C4 179.7(3) 3_556 . . . ?
Fe1 N4 C5 C4 -0.3(3) . . . . ?
N3 C4 C5 N4 179.5(4) . . . . ?
C3 C4 C5 N4 -0.9(4) . . . . ?
N3 C4 C5 C6 0.1(8) . . . . ?
C3 C4 C5 C6 179.7(4) . . . . ?
N4 C5 C6 C7 1.5(6) . . . . ?
C4 C5 C6 C7 -179.1(4) . . . . ?
C5 C6 C7 C6 -0.7(3) . . . 3_556 ?
N2 N1 C9 C10 91.7(4) . . . . ?
C3 N1 C9 C10 -84.5(4) . . . . ?
N2 N1 C9 C14 -88.3(4) . . . . ?
C3 N1 C9 C14 95.5(4) . . . . ?
C14 C9 C10 C11 0.2(5) . . . . ?
N1 C9 C10 C11 -179.7(3) . . . . ?
C14 C9 C10 C15 179.6(3) . . . . ?
N1 C9 C10 C15 -0.4(5) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C15 C10 C11 C12 -179.3(4) . . . . ?
C10 C11 C12 C13 0.1(7) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C10 C9 C14 C13 -0.7(5) . . . . ?
N1 C9 C14 C13 179.3(3) . . . . ?
C10 C9 C14 C18 179.6(3) . . . . ?
N1 C9 C14 C18 -0.5(5) . . . . ?
C12 C13 C14 C9 0.8(5) . . . . ?
C12 C13 C14 C18 -179.4(4) . . . . ?
C9 C10 C15 C16 140.8(4) . . . . ?
C11 C10 C15 C16 -39.8(6) . . . . ?
C9 C10 C15 C17 -93.7(5) . . . . ?
C11 C10 C15 C17 85.6(5) . . . . ?
C9 C14 C18 C20 107.3(4) . . . . ?
C13 C14 C18 C20 -72.4(5) . . . . ?
C9 C14 C18 C19 -129.1(4) . . . . ?
C13 C14 C18 C19 51.1(5) . . . . ?
C26 C21 C22 C23 -1.0(8) . . . . ?
B1 C21 C22 C23 -174.4(5) . . . . ?
C21 C22 C23 C24 0.9(9) . . . . ?
C22 C23 C24 C25 -1.6(11) . . . . ?
C23 C24 C25 C26 2.5(13) . . . . ?
C24 C25 C26 C21 -2.8(12) . . . . ?
C22 C21 C26 C25 1.9(9) . . . . ?
B1 C21 C26 C25 175.2(6) . . . . ?
C32 C27 C28 C29 0.5(5) . . . . ?
B1 C27 C28 C29 174.9(3) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C28 C29 C30 C31 0.0(6) . . . . ?
C29 C30 C31 C32 0.1(6) . . . . ?
C30 C31 C32 C27 0.1(6) . . . . ?
C28 C27 C32 C31 -0.3(5) . . . . ?
B1 C27 C32 C31 -174.7(3) . . . . ?
C36 O3 C33 C34 -16.3(11) . . . . ?
C36 O3 C33 C37 24.0(12) . . . . ?
O3 C33 C34 C37 61.4(9) . . . . ?
O3 C33 C34 C35 12.8(14) . . . . ?
C37 C33 C34 C35 -48.6(12) . . . . ?
O3 C33 C34 C38 34.1(12) . . . . ?
C37 C33 C34 C38 -27.4(13) . . . . ?
C37 C34 C35 C38 1(3) . . . . ?
C33 C34 C35 C38 67(3) . . . . ?
C33 C34 C35 C37 66.0(14) . . . . ?
C38 C34 C35 C37 -1(3) . . . . ?
C37 C34 C35 C36 -69(2) . . . . ?
C33 C34 C35 C36 -3(2) . . . . ?
C38 C34 C35 C36 -70(3) . . . . ?
C37 C35 C36 C38 45(3) . . . . ?
C34 C35 C36 C38 100(4) . . . . ?
C38 C35 C36 O3 -109(4) . . . . ?
C37 C35 C36 O3 -63.6(19) . . . . ?
C34 C35 C36 O3 -9(3) . . . . ?
C38 C35 C36 C37 -45(3) . . . . ?
C34 C35 C36 C37 55.0(14) . . . . ?
C33 O3 C36 C38 -21(2) . . . . ?
C33 O3 C36 C35 16(2) . . . . ?
C33 O3 C36 C37 -25.8(11) . . . . ?
C36 C35 C37 C38 -63(3) . . . . ?
C34 C35 C37 C38 178(4) . . . . ?
C38 C35 C37 C34 -178(4) . . . . ?
C36 C35 C37 C34 119.0(13) . . . . ?
C38 C35 C37 C36 63(3) . . . . ?
C34 C35 C37 C36 -119.0(13) . . . . ?
C38 C35 C37 C33 138(4) . . . . ?
C36 C35 C37 C33 75.1(12) . . . . ?
C34 C35 C37 C33 -43.9(7) . . . . ?
C35 C34 C37 C38 -1(2) . . . . ?
C33 C34 C37 C38 -119(2) . . . . ?
C33 C34 C37 C35 -118.0(11) . . . . ?
C38 C34 C37 C35 1(2) . . . . ?
C35 C34 C37 C36 41.2(10) . . . . ?
C33 C34 C37 C36 -76.7(9) . . . . ?
C38 C34 C37 C36 42.3(19) . . . . ?
C35 C34 C37 C33 118.0(11) . . . . ?
C38 C34 C37 C33 119(2) . . . . ?
C35 C36 C37 C38 48(2) . . . . ?
O3 C36 C37 C38 171(3) . . . . ?
C38 C36 C37 C35 -48(2) . . . . ?
O3 C36 C37 C35 123.9(16) . . . . ?
C38 C36 C37 C34 -100(3) . . . . ?
C35 C36 C37 C34 -52.5(15) . . . . ?
O3 C36 C37 C34 71.4(11) . . . . ?
C38 C36 C37 C33 -150(3) . . . . ?
C35 C36 C37 C33 -102.9(16) . . . . ?
O3 C36 C37 C33 21.0(9) . . . . ?
C34 C33 C37 C38 79(3) . . . . ?
O3 C33 C37 C38 -43(3) . . . . ?
C34 C33 C37 C35 53.4(13) . . . . ?
O3 C33 C37 C35 -68.3(12) . . . . ?
O3 C33 C37 C34 -121.7(8) . . . . ?
C34 C33 C37 C36 100.7(12) . . . . ?
O3 C33 C37 C36 -21.0(9) . . . . ?
C36 C35 C38 C37 105(2) . . . . ?
C34 C35 C38 C37 -2(4) . . . . ?
C37 C35 C38 C36 -105(2) . . . . ?
C34 C35 C38 C36 -106(2) . . . . ?
C37 C35 C38 C34 2(4) . . . . ?
C36 C35 C38 C34 106(2) . . . . ?
C34 C37 C38 C35 2(4) . . . . ?
C36 C37 C38 C35 -83(3) . . . . ?
C33 C37 C38 C35 -49(5) . . . . ?
C35 C37 C38 C36 83(3) . . . . ?
C34 C37 C38 C36 85(2) . . . . ?
C33 C37 C38 C36 34(4) . . . . ?
C35 C37 C38 C34 -2(4) . . . . ?
C36 C37 C38 C34 -85(2) . . . . ?
C33 C37 C38 C34 -51.0(16) . . . . ?
O3 C36 C38 C35 88(3) . . . . ?
C37 C36 C38 C35 97(5) . . . . ?
C35 C36 C38 C37 -97(5) . . . . ?
O3 C36 C38 C37 -10(4) . . . . ?
C35 C36 C38 C34 -48(3) . . . . ?
O3 C36 C38 C34 40(2) . . . . ?
C37 C36 C38 C34 50(3) . . . . ?
C37 C34 C38 C35 -178(5) . . . . ?
C33 C34 C38 C35 -117(3) . . . . ?
C35 C34 C38 C37 178(5) . . . . ?
C33 C34 C38 C37 61(2) . . . . ?
C37 C34 C38 C36 -105(2) . . . . ?
C35 C34 C38 C36 72(3) . . . . ?
C33 C34 C38 C36 -44.8(17) . . . . ?
C39 O4 C39 C40 -45.1(17) 2_655 . . . ?
C39 O4 C39 C41 29.9(12) 2_655 . . 2_655 ?
O4 C39 C40 C41 46(4) . . . . ?
C41 C39 C40 C41 -54(3) 2_655 . . . ?
O4 C39 C40 C41 100(2) . . . 2_655 ?
C39 C40 C41 C39 -23(4) . . . 2_655 ?
C41 C40 C41 C39 -71(2) 2_655 . . 2_655 ?
C39 C40 C41 C40 23(4) . . . 2_655 ?
C41 C40 C41 C40 -25(3) 2_655 . . 2_655 ?
C44 O5 C42 C43 -32(3) 3 . . . ?
O5 C42 C43 C44 -60(3) . . . . ?
O5 C42 C43 C43 43(2) . . . 3 ?
C44 O5 C43 C42 150(3) 3 . . . ?
C42 O5 C43 C44 126(3) . . . . ?
C44 O5 C43 C44 -83.7(15) 3 . . . ?
C42 O5 C43 C43 -138(3) . . . 3 ?
C44 O5 C43 C43 12.5(14) 3 . . 3 ?
C42 C43 C44 O5 128(2) . . . 3 ?
C43 C43 C44 O5 17(2) 3 . . 3 ?
O5 C43 C44 O5 95.4(16) . . . 3 ?
C26 C21 B1 C21 32.6(4) . . . 2_655 ?
C22 C21 B1 C21 -154.6(5) . . . 2_655 ?
C26 C21 B1 C27 149.6(5) . . . 2_655 ?
C22 C21 B1 C27 -37.6(5) . . . 2_655 ?
C26 C21 B1 C27 -88.7(5) . . . . ?
C22 C21 B1 C27 84.1(4) . . . . ?
C28 C27 B1 C21 -84.4(4) . . . . ?
C32 C27 B1 C21 89.6(3) . . . . ?
C28 C27 B1 C21 153.5(3) . . . 2_655 ?
C32 C27 B1 C21 -32.5(4) . . . 2_655 ?
C28 C27 B1 C27 36.7(2) . . . 2_655 ?
C32 C27 B1 C27 -149.3(3) . . . 2_655 ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
