# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_jyy92
_database_code_depnum_ccdc_archive 'CCDC 1580339'
_audit_update_record             
;
2017-10-16 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H54 Ba2 F12 Fe2 N6 O24 S4'
_chemical_formula_weight         1889.63

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8491(7)
_cell_length_b                   11.7518(8)
_cell_length_c                   14.5176(10)
_cell_angle_alpha                75.9118(8)
_cell_angle_beta                 86.5298(8)
_cell_angle_gamma                71.8096(8)
_cell_volume                     1705.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.88

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.792
_shelx_estimated_absorpt_T_min   0.535
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6271
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21189
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.877
_diffrn_reflns_theta_max         29.047
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8297
_reflns_number_gt                7734
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
An orange crystal of approximate dimensions 0.100 x 0.195 x 0.399 mm 
was mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer.  The APEX2 program package was used to determine the 
unit-cell parameters and for data collection (20 sec/frame scan time 
for a sphere of diffraction data).  The raw frame data was processed 
using SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program.  There were 
no systematic absences nor any diffraction symmetry other than the 
Friedel condition.  The centrosymmetric triclinic space group P-1 was 
assigned and later determined to be correct.

The structure was solved by dual space methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering factors 
for neutral atoms were used throughout the analysis.  The molecule was 
located about an inversion center.  Hydrogen atoms were included using a 
riding model.  Disordered atoms were included using multiple components 
with partial site-occupancy-factors.

At convergence, wR2 = 0.0554 and Goof = 1.034 for 499 variables refined 
against 8297 data (0.73Å), R1 = 0.0221 for those 7734 data 
with I > 2.0sigma(I).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+1.5758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8297
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0554
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Ba1 Ba 0.38642(2) 0.41548(2) 0.70762(2) 0.01341(4) Uani 1 1 d . . . . .
Fe1 Fe 0.03398(2) 0.54864(2) 0.71666(2) 0.01177(6) Uani 1 1 d . . . . .
S1 S 0.33219(4) 0.25939(4) 0.99066(3) 0.01511(9) Uani 1 1 d . . . . .
S2 S 0.43846(5) 0.66741(4) 0.51700(4) 0.01869(10) Uani 1 1 d . . . . .
F1 F 0.15857(12) 0.18766(12) 0.91984(10) 0.0275(3) Uani 1 1 d . . . . .
F2 F 0.33446(12) 0.04149(11) 0.97146(9) 0.0237(3) Uani 1 1 d . . . . .
F3 F 0.19375(13) 0.11525(12) 1.07035(9) 0.0291(3) Uani 1 1 d . . . . .
F4 F 0.29814(17) 0.88838(15) 0.42680(11) 0.0538(5) Uani 1 1 d . . . . .
F5 F 0.24275(13) 0.83399(12) 0.57002(10) 0.0309(3) Uani 1 1 d . . . . .
F6 F 0.41757(16) 0.88517(15) 0.53999(15) 0.0531(5) Uani 1 1 d . . . . .
O1 O 0.15135(12) 0.40358(12) 0.67950(9) 0.0151(3) Uani 1 1 d . . . . .
O2 O 0.18029(12) 0.59947(12) 0.74464(9) 0.0147(3) Uani 1 1 d . . . . .
O3 O 0.39457(13) 0.58635(13) 0.82098(10) 0.0183(3) Uani 1 1 d . . . . .
O4 O 0.6206(4) 0.4072(4) 0.7788(3) 0.0193(8) Uani 0.55 1 d . . P A 1
O4B O 0.6109(5) 0.3835(5) 0.8151(3) 0.0200(10) Uani 0.45 1 d . . P A 2
O5 O 0.57676(13) 0.18571(13) 0.74841(11) 0.0213(3) Uani 1 1 d . . . . .
O6 O 0.32468(13) 0.18988(12) 0.70882(10) 0.0165(3) Uani 1 1 d . . . . .
O7 O 0.36965(16) 0.29482(14) 0.89313(11) 0.0264(3) Uani 1 1 d . . . . .
O8 O 0.23308(15) 0.35413(14) 1.02316(12) 0.0262(3) Uani 1 1 d . . . . .
O9 O 0.43894(15) 0.19016(14) 1.05571(12) 0.0292(3) Uani 1 1 d . . . . .
O10 O 0.47527(18) 0.61828(17) 0.61532(12) 0.0408(5) Uani 1 1 d . . . . .
O11 O 0.3434(3) 0.6074(4) 0.5051(7) 0.0253(16) Uani 0.60(2) 1 d . . P A 1
O11B O 0.3596(6) 0.6338(6) 0.4547(10) 0.024(2) Uani 0.40(2) 1 d . . P A 2
O12 O 0.54430(17) 0.67731(14) 0.45489(11) 0.0313(4) Uani 1 1 d . . . . .
N1 N -0.10688(15) 0.54715(15) 0.62898(11) 0.0150(3) Uani 1 1 d . . . . .
N2 N -0.08443(15) 0.72655(14) 0.70651(11) 0.0145(3) Uani 1 1 d . . . . .
N3 N -0.02947(15) 0.46664(15) 0.84789(11) 0.0172(3) Uani 1 1 d . . . . .
C1 C 0.11947(18) 0.31934(17) 0.64903(13) 0.0139(3) Uani 1 1 d . . . . .
C2 C 0.21398(18) 0.20146(17) 0.65972(13) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.1912(2) 0.11051(19) 0.62488(15) 0.0218(4) Uani 1 1 d . . . . .
H3A H 0.2555 0.0324 0.6319 0.026 Uiso 1 1 calc R U . . .
C4 C 0.0726(2) 0.1340(2) 0.57903(16) 0.0258(4) Uani 1 1 d . . . . .
H4A H 0.0573 0.0718 0.5543 0.031 Uiso 1 1 calc R U . . .
C5 C -0.0217(2) 0.2461(2) 0.56954(15) 0.0232(4) Uani 1 1 d . . . . .
H5A H -0.1015 0.2601 0.5385 0.028 Uiso 1 1 calc R U . . .
C6 C -0.00167(18) 0.34106(18) 0.60525(14) 0.0169(4) Uani 1 1 d . . . . .
C7 C -0.10553(18) 0.45804(18) 0.59159(14) 0.0171(4) Uani 1 1 d . . . . .
H7A H -0.1773 0.4693 0.5523 0.021 Uiso 1 1 calc R U . . .
C8 C -0.21152(19) 0.66530(18) 0.60386(14) 0.0194(4) Uani 1 1 d . . . . .
H8A H -0.2957 0.6496 0.6015 0.023 Uiso 1 1 calc R U . . .
H8B H -0.1959 0.7125 0.5402 0.023 Uiso 1 1 calc R U . . .
C9 C -0.21691(18) 0.74063(18) 0.67757(14) 0.0188(4) Uani 1 1 d . . . . .
H9A H -0.2629 0.8287 0.6500 0.023 Uiso 1 1 calc R U . . .
H9B H -0.2653 0.7117 0.7337 0.023 Uiso 1 1 calc R U . . .
C10 C -0.05476(18) 0.81567(17) 0.72604(13) 0.0158(4) Uani 1 1 d . . . . .
H10A H -0.1199 0.8935 0.7164 0.019 Uiso 1 1 calc R U . . .
C11 C 0.07155(18) 0.80636(17) 0.76199(13) 0.0150(3) Uani 1 1 d . . . . .
C12 C 0.0829(2) 0.90730(18) 0.79316(15) 0.0208(4) Uani 1 1 d . . . . .
H12A H 0.0105 0.9796 0.7868 0.025 Uiso 1 1 calc R U . . .
C13 C 0.1968(2) 0.90319(19) 0.83263(16) 0.0239(4) Uani 1 1 d . . . . .
H13A H 0.2019 0.9721 0.8536 0.029 Uiso 1 1 calc R U . . .
C14 C 0.30549(19) 0.79770(18) 0.84208(14) 0.0194(4) Uani 1 1 d . . . . .
H14A H 0.3840 0.7949 0.8695 0.023 Uiso 1 1 calc R U . . .
C15 C 0.29728(18) 0.69813(17) 0.81124(13) 0.0145(3) Uani 1 1 d . . . . .
C16 C 0.18050(17) 0.69947(17) 0.77040(12) 0.0134(3) Uani 1 1 d . . . . .
C17 C 0.52180(19) 0.5807(2) 0.84809(16) 0.0240(4) Uani 1 1 d . . . . .
H17A H 0.5166 0.6170 0.9036 0.029 Uiso 1 1 calc R U . . .
H17B H 0.5611 0.6277 0.7950 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6035(2) 0.4467(2) 0.8729(2) 0.0393(6) Uani 1 1 d . . . . .
H18A H 0.5590 0.3967 0.9195 0.047 Uiso 0.55 1 calc R U P A 1
H18B H 0.6887 0.4373 0.9001 0.047 Uiso 0.55 1 calc R U P A 1
H18C H 0.6929 0.4438 0.8867 0.047 Uiso 0.45 1 calc R U P A 2
H18D H 0.5701 0.4062 0.9327 0.047 Uiso 0.45 1 calc R U P A 2
C19 C 0.7177(3) 0.2921(3) 0.7822(2) 0.0262(9) Uani 0.702(7) 1 d . . P A 1
H19A H 0.7898 0.2854 0.8239 0.031 Uiso 0.702(7) 1 calc R U P A 1
H19B H 0.7526 0.2918 0.7176 0.031 Uiso 0.702(7) 1 calc R U P A 1
C20 C 0.6736(4) 0.1803(3) 0.8171(3) 0.0240(8) Uani 0.702(7) 1 d . . P A 1
H20A H 0.7480 0.1044 0.8220 0.029 Uiso 0.702(7) 1 calc R U P A 1
H20B H 0.6348 0.1799 0.8806 0.029 Uiso 0.702(7) 1 calc R U P A 1
C19B C 0.6829(6) 0.2510(6) 0.8519(5) 0.0178(19) Uani 0.298(7) 1 d . . P A 2
H19C H 0.6337 0.2131 0.9033 0.021 Uiso 0.298(7) 1 calc R U P A 2
H19D H 0.7685 0.2422 0.8780 0.021 Uiso 0.298(7) 1 calc R U P A 2
C20B C 0.7010(8) 0.1875(8) 0.7718(7) 0.0209(18) Uani 0.298(7) 1 d . . P A 2
H20C H 0.7381 0.2327 0.7163 0.025 Uiso 0.298(7) 1 calc R U P A 2
H20D H 0.7606 0.1024 0.7916 0.025 Uiso 0.298(7) 1 calc R U P A 2
C21 C 0.53436(19) 0.07920(17) 0.77991(14) 0.0195(4) Uani 1 1 d . . . . .
H21A H 0.4971 0.0775 0.8440 0.023 Uiso 1 1 calc R U . . .
H21B H 0.6094 0.0039 0.7841 0.023 Uiso 1 1 calc R U . . .
C22 C 0.43384(18) 0.08113(17) 0.71210(15) 0.0192(4) Uani 1 1 d . . . . .
H22A H 0.4708 0.0819 0.6480 0.023 Uiso 1 1 calc R U . . .
H22B H 0.4058 0.0065 0.7337 0.023 Uiso 1 1 calc R U . . .
C23 C -0.05108(17) 0.42116(17) 0.92332(13) 0.0152(4) Uani 1 1 d . . . . .
C24 C -0.07759(19) 0.36451(18) 1.02011(14) 0.0191(4) Uani 1 1 d . . . . .
H24A H 0.0004 0.3410 1.0599 0.029 Uiso 1 1 calc R U . . .
H24B H -0.1023 0.2910 1.0205 0.029 Uiso 1 1 calc R U . . .
H24C H -0.1487 0.4234 1.0451 0.029 Uiso 1 1 calc R U . . .
C25 C 0.25103(18) 0.14497(17) 0.98731(14) 0.0174(4) Uani 1 1 d . . . . .
C26 C 0.3446(2) 0.82714(18) 0.51336(15) 0.0228(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O1 2.6584(13) . ?
Ba1 O2 2.7141(13) . ?
Ba1 O7 2.7458(15) . ?
Ba1 O4 2.765(5) . ?
Ba1 O5 2.7918(14) . ?
Ba1 O12 2.8012(16) 2_666 ?
Ba1 O4B 2.847(5) . ?
Ba1 O10 2.8509(19) . ?
Ba1 O3 2.9129(13) . ?
Ba1 O6 2.9263(13) . ?
Ba1 O11 3.199(10) . ?
Ba1 Fe1 3.6592(4) . ?
Fe1 O1 1.9565(13) . ?
Fe1 O2 1.9569(13) . ?
Fe1 N1 2.0540(15) . ?
Fe1 N2 2.0589(16) . ?
Fe1 N3 2.0962(17) . ?
S1 O9 1.4370(15) . ?
S1 O8 1.4371(15) . ?
S1 O7 1.4465(15) . ?
S1 C25 1.833(2) . ?
S2 O12 1.4325(17) . ?
S2 O10 1.4333(18) . ?
S2 O11 1.457(3) . ?
S2 O11B 1.478(5) . ?
S2 C26 1.824(2) . ?
F1 C25 1.335(2) . ?
F2 C25 1.332(2) . ?
F3 C25 1.342(2) . ?
F4 C26 1.327(3) . ?
F5 C26 1.330(2) . ?
F6 C26 1.321(3) . ?
O1 C1 1.319(2) . ?
O2 C16 1.318(2) . ?
O3 C15 1.386(2) . ?
O3 C17 1.435(2) . ?
O4 C19 1.424(6) . ?
O4 C18 1.531(5) . ?
O4B C18 1.234(6) . ?
O4B C19B 1.486(8) . ?
O5 C20B 1.418(8) . ?
O5 C21 1.429(2) . ?
O5 C20 1.469(4) . ?
O6 C2 1.387(2) . ?
O6 C22 1.439(2) . ?
O12 Ba1 2.8012(16) 2_666 ?
N1 C7 1.287(2) . ?
N1 C8 1.473(2) . ?
N2 C10 1.283(2) . ?
N2 C9 1.470(2) . ?
N3 C23 1.141(3) . ?
C1 C6 1.417(3) . ?
C1 C2 1.422(3) . ?
C2 C3 1.379(3) . ?
C3 C4 1.403(3) . ?
C4 C5 1.374(3) . ?
C5 C6 1.417(3) . ?
C6 C7 1.458(3) . ?
C8 C9 1.534(3) . ?
C10 C11 1.459(3) . ?
C11 C12 1.410(3) . ?
C11 C16 1.416(3) . ?
C12 C13 1.375(3) . ?
C13 C14 1.404(3) . ?
C14 C15 1.379(3) . ?
C15 C16 1.425(2) . ?
C17 C18 1.512(3) . ?
C19 C20 1.500(5) . ?
C19B C20B 1.499(12) . ?
C21 C22 1.504(3) . ?
C23 C24 1.455(3) . ?

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 Ba1 O2 62.81(4) . . ?
O1 Ba1 O7 87.35(4) . . ?
O2 Ba1 O7 86.02(4) . . ?
O1 Ba1 O4 167.23(8) . . ?
O2 Ba1 O4 114.23(10) . . ?
O7 Ba1 O4 79.98(8) . . ?
O1 Ba1 O5 113.55(4) . . ?
O2 Ba1 O5 155.85(4) . . ?
O7 Ba1 O5 69.83(5) . . ?
O4 Ba1 O5 63.51(10) . . ?
O1 Ba1 O12 85.62(5) . 2_666 ?
O2 Ba1 O12 131.91(4) . 2_666 ?
O7 Ba1 O12 130.23(5) . 2_666 ?
O4 Ba1 O12 103.77(10) . 2_666 ?
O5 Ba1 O12 68.32(4) . 2_666 ?
O1 Ba1 O4B 156.07(10) . . ?
O2 Ba1 O4B 111.84(12) . . ?
O7 Ba1 O4B 68.79(10) . . ?
O5 Ba1 O4B 60.83(12) . . ?
O12 Ba1 O4B 110.80(12) 2_666 . ?
O1 Ba1 O10 123.58(5) . . ?
O2 Ba1 O10 81.95(4) . . ?
O7 Ba1 O10 134.93(5) . . ?
O4 Ba1 O10 66.22(9) . . ?
O5 Ba1 O10 115.47(5) . . ?
O12 Ba1 O10 87.80(5) 2_666 . ?
O4B Ba1 O10 75.87(10) . . ?
O1 Ba1 O3 115.16(4) . . ?
O2 Ba1 O3 54.47(4) . . ?
O7 Ba1 O3 74.33(4) . . ?
O4 Ba1 O3 59.87(10) . . ?
O5 Ba1 O3 116.50(4) . . ?
O12 Ba1 O3 150.37(5) 2_666 . ?
O4B Ba1 O3 57.91(12) . . ?
O10 Ba1 O3 63.36(5) . . ?
O1 Ba1 O6 54.76(4) . . ?
O2 Ba1 O6 113.67(4) . . ?
O7 Ba1 O6 71.71(4) . . ?
O4 Ba1 O6 121.39(10) . . ?
O5 Ba1 O6 58.85(4) . . ?
O12 Ba1 O6 64.20(4) 2_666 . ?
O4B Ba1 O6 115.70(11) . . ?
O10 Ba1 O6 151.82(5) . . ?
O3 Ba1 O6 144.83(4) . . ?
O1 Ba1 O11 85.68(7) . . ?
O2 Ba1 O11 79.50(9) . . ?
O7 Ba1 O11 165.52(9) . . ?
O4 Ba1 O11 106.30(9) . . ?
O5 Ba1 O11 124.63(9) . . ?
O12 Ba1 O11 61.81(8) 2_666 . ?
O10 Ba1 O11 43.43(6) . . ?
O3 Ba1 O11 97.25(7) . . ?
O6 Ba1 O11 113.81(6) . . ?
O1 Ba1 Fe1 31.27(3) . . ?
O2 Ba1 Fe1 31.55(3) . . ?
O7 Ba1 Fe1 85.49(3) . . ?
O4 Ba1 Fe1 144.16(10) . . ?
O5 Ba1 Fe1 139.71(3) . . ?
O12 Ba1 Fe1 110.57(4) 2_666 . ?
O4B Ba1 Fe1 138.61(11) . . ?
O10 Ba1 Fe1 104.56(4) . . ?
O3 Ba1 Fe1 84.74(3) . . ?
O6 Ba1 Fe1 83.75(3) . . ?
O11 Ba1 Fe1 81.96(8) . . ?
O1 Fe1 O2 91.36(5) . . ?
O1 Fe1 N1 89.15(6) . . ?
O2 Fe1 N1 153.38(6) . . ?
O1 Fe1 N2 160.13(6) . . ?
O2 Fe1 N2 88.78(6) . . ?
N1 Fe1 N2 81.99(6) . . ?
O1 Fe1 N3 100.86(6) . . ?
O2 Fe1 N3 106.32(6) . . ?
N1 Fe1 N3 99.70(6) . . ?
N2 Fe1 N3 98.15(6) . . ?
O1 Fe1 Ba1 44.85(4) . . ?
O2 Fe1 Ba1 46.53(4) . . ?
N1 Fe1 Ba1 128.90(5) . . ?
N2 Fe1 Ba1 132.35(4) . . ?
N3 Fe1 Ba1 108.52(4) . . ?
O9 S1 O8 115.71(10) . . ?
O9 S1 O7 114.37(10) . . ?
O8 S1 O7 114.80(10) . . ?
O9 S1 C25 102.88(9) . . ?
O8 S1 C25 103.56(9) . . ?
O7 S1 C25 103.11(9) . . ?
O12 S2 O10 114.26(10) . . ?
O12 S2 O11 125.3(4) . . ?
O10 S2 O11 102.9(4) . . ?
O12 S2 O11B 99.3(6) . . ?
O10 S2 O11B 131.6(6) . . ?
O12 S2 C26 103.93(9) . . ?
O10 S2 C26 102.77(10) . . ?
O11 S2 C26 105.25(14) . . ?
O11B S2 C26 101.7(2) . . ?
O12 S2 Ba1 133.22(6) . . ?
O10 S2 Ba1 44.56(9) . . ?
O11 S2 Ba1 59.2(4) . . ?
O11B S2 Ba1 87.0(6) . . ?
C26 S2 Ba1 120.19(7) . . ?
C1 O1 Fe1 127.38(12) . . ?
C1 O1 Ba1 128.74(11) . . ?
Fe1 O1 Ba1 103.88(5) . . ?
C16 O2 Fe1 129.69(11) . . ?
C16 O2 Ba1 128.32(11) . . ?
Fe1 O2 Ba1 101.92(5) . . ?
C15 O3 C17 117.57(15) . . ?
C15 O3 Ba1 120.31(10) . . ?
C17 O3 Ba1 115.57(11) . . ?
C19 O4 C18 113.9(3) . . ?
C19 O4 Ba1 112.2(3) . . ?
C18 O4 Ba1 111.5(2) . . ?
C18 O4B C19B 113.6(4) . . ?
C18 O4B Ba1 119.6(3) . . ?
C19B O4B Ba1 111.6(4) . . ?
C20B O5 C21 122.7(4) . . ?
C21 O5 C20 108.3(2) . . ?
C20B O5 Ba1 115.1(3) . . ?
C21 O5 Ba1 117.48(11) . . ?
C20 O5 Ba1 111.48(15) . . ?
C2 O6 C22 117.85(14) . . ?
C2 O6 Ba1 117.68(10) . . ?
C22 O6 Ba1 116.00(10) . . ?
S1 O7 Ba1 165.07(10) . . ?
S2 O10 Ba1 114.79(12) . . ?
S2 O11 Ba1 97.7(4) . . ?
S2 O12 Ba1 127.94(11) . 2_666 ?
C7 N1 C8 120.02(16) . . ?
C7 N1 Fe1 126.21(13) . . ?
C8 N1 Fe1 113.60(12) . . ?
C10 N2 C9 121.66(16) . . ?
C10 N2 Fe1 127.44(13) . . ?
C9 N2 Fe1 110.82(12) . . ?
C23 N3 Fe1 172.38(15) . . ?
O1 C1 C6 123.64(17) . . ?
O1 C1 C2 117.34(16) . . ?
C6 C1 C2 119.01(17) . . ?
C3 C2 O6 125.77(17) . . ?
C3 C2 C1 120.99(18) . . ?
O6 C2 C1 113.23(16) . . ?
C2 C3 C4 119.62(19) . . ?
C5 C4 C3 120.68(19) . . ?
C4 C5 C6 121.06(19) . . ?
C5 C6 C1 118.57(18) . . ?
C5 C6 C7 117.98(17) . . ?
C1 C6 C7 123.41(17) . . ?
N1 C7 C6 124.68(17) . . ?
N1 C8 C9 110.11(15) . . ?
N2 C9 C8 109.65(15) . . ?
N2 C10 C11 124.89(17) . . ?
C12 C11 C16 119.05(17) . . ?
C12 C11 C10 117.81(17) . . ?
C16 C11 C10 123.09(17) . . ?
C13 C12 C11 121.35(19) . . ?
C12 C13 C14 120.37(18) . . ?
C15 C14 C13 119.42(18) . . ?
C14 C15 O3 125.28(17) . . ?
C14 C15 C16 121.50(17) . . ?
O3 C15 C16 113.11(15) . . ?
O2 C16 C11 124.15(16) . . ?
O2 C16 C15 117.53(16) . . ?
C11 C16 C15 118.30(16) . . ?
O3 C17 C18 107.94(17) . . ?
O4B C18 C17 119.0(3) . . ?
C17 C18 O4 104.9(2) . . ?
O4 C19 C20 115.4(3) . . ?
O5 C20 C19 107.4(3) . . ?
O4B C19B C20B 108.6(6) . . ?
O5 C20B C19B 106.9(6) . . ?
O5 C21 C22 110.29(15) . . ?
O6 C22 C21 108.63(16) . . ?
N3 C23 C24 179.0(2) . . ?
F2 C25 F1 107.94(15) . . ?
F2 C25 F3 107.59(15) . . ?
F1 C25 F3 107.09(16) . . ?
F2 C25 S1 111.70(13) . . ?
F1 C25 S1 111.80(13) . . ?
F3 C25 S1 110.52(13) . . ?
F6 C26 F4 107.81(19) . . ?
F6 C26 F5 108.56(17) . . ?
F4 C26 F5 106.51(18) . . ?
F6 C26 S2 110.45(16) . . ?
F4 C26 S2 111.88(14) . . ?
F5 C26 S2 111.45(14) . . ?

_refine_diff_density_max         1.316
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_jyy78
_database_code_depnum_ccdc_archive 'CCDC 1580342'
_audit_update_record             
;
2017-10-16 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H48 F6 Fe2 K2 N4 O19 S2'
_chemical_formula_weight         1328.90

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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                   32.941(2)
_cell_length_b                   8.2524(6)
_cell_length_c                   21.7664(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.3022(8)
_cell_angle_gamma                90
_cell_volume                     5617.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9848
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.49

_exptl_crystal_description       rectangular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.185
_exptl_absorpt_coefficient_mu    0.834
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32509
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.302
_diffrn_reflns_theta_max         28.779
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6863
_reflns_number_gt                6128
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1609P)²+54.4109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6863
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0931
_refine_ls_wR_factor_ref         0.2740
_refine_ls_wR_factor_gt          0.2677
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT097_jyy78               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.93 eA-3  
RESPONSE: ...Residual density is a result of disorder and isotropic refinement.
;
_vrf_PLAT213_jyy78               
;
PROBLEM: Atom C20             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: ...High max/min ratio is due to thermal motion and disorder.
;
_vrf_PLAT971_jyy78               
;
PROBLEM: Check Calcd Residual Density  0.57A From      F3       3.00 eA-3  
RESPONSE: ...Residual density is a result of disorder and isotropic refinement.
;
# end Validation Reply Form

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 0.48572(2) 0.24833(6) 0.31839(2) 0.0159(2) Uani 1 1 d . . . . .
K1 K 0.3706(4) 0.1759(8) 0.3037(12) 0.032(2) Uani 0.61(6) 1 d . . P A 1
K2 K 0.3765(4) 0.1631(15) 0.3236(11) 0.0292(15) Uani 0.39(6) 1 d . . P A 2
O1 O 0.45828(10) 0.0912(4) 0.35750(14) 0.0255(6) Uani 1 1 d . . . . .
O2 O 0.43148(10) 0.3593(4) 0.28623(17) 0.0287(6) Uani 1 1 d . . . . .
O3 O 0.35651(11) 0.3977(5) 0.2034(2) 0.0506(11) Uani 1 1 d . . . . .
O4 O 0.29687(15) 0.1718(7) 0.2043(5) 0.097(3) Uani 1 1 d . . . . .
O5 O 0.32214(17) -0.1035(7) 0.2842(4) 0.091(2) Uani 1 1 d . . . . .
O6 O 0.40326(14) -0.1153(5) 0.3751(2) 0.0461(10) Uani 1 1 d . . . . .
O7 O 0.5000 0.1800(5) 0.2500 0.0181(7) Uani 1 2 d S T P A .
N1 N 0.54254(11) 0.1936(4) 0.39054(15) 0.0223(7) Uani 1 1 d . . . . .
N2 N 0.51221(11) 0.4789(4) 0.34469(15) 0.0213(6) Uani 1 1 d . . . . .
C1 C 0.47402(16) -0.0273(5) 0.39807(19) 0.0273(9) Uani 1 1 d . . . . .
C2 C 0.4452(2) -0.1450(5) 0.4087(2) 0.0389(12) Uani 1 1 d . . . . .
C3 C 0.4601(3) -0.2736(6) 0.4498(3) 0.0480(17) Uani 1 1 d . . . . .
H3A H 0.4406 -0.3542 0.4543 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5029(3) -0.2870(6) 0.4846(3) 0.0515(18) Uani 1 1 d . . . . .
H4A H 0.5124 -0.3746 0.5139 0.062 Uiso 1 1 calc R U . . .
C5 C 0.5322(2) -0.1739(5) 0.4772(2) 0.0425(14) Uani 1 1 d . . . . .
H5A H 0.5615 -0.1833 0.5016 0.051 Uiso 1 1 calc R U . . .
C6 C 0.51795(17) -0.0443(5) 0.43310(19) 0.0293(9) Uani 1 1 d . . . . .
C7 C 0.54995(15) 0.0723(5) 0.42930(18) 0.0270(9) Uani 1 1 d . . . . .
H7A H 0.5783 0.0580 0.4574 0.032 Uiso 1 1 calc R U . . .
C8 C 0.57542(14) 0.3134(5) 0.3912(2) 0.0268(8) Uani 1 1 d . . . . .
H8A H 0.5845 0.3015 0.3522 0.032 Uiso 1 1 calc R U . . .
H8B H 0.6007 0.2985 0.4300 0.032 Uiso 1 1 calc R U . . .
C9 C 0.55567(14) 0.4801(5) 0.39230(19) 0.0256(8) Uani 1 1 d . . . . .
H9A H 0.5541 0.5038 0.4361 0.031 Uiso 1 1 calc R U . . .
H9B H 0.5734 0.5646 0.3808 0.031 Uiso 1 1 calc R U . . .
C10 C 0.49445(15) 0.6153(5) 0.32292(19) 0.0250(8) Uani 1 1 d . . . . .
H10A H 0.5106 0.7109 0.3379 0.030 Uiso 1 1 calc R U . . .
C11 C 0.45210(15) 0.6347(5) 0.2777(2) 0.0268(8) Uani 1 1 d . . . . .
C12 C 0.43982(19) 0.7889(6) 0.2490(2) 0.0366(11) Uani 1 1 d . . . . .
H12A H 0.4593 0.8770 0.2607 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4002(2) 0.8126(7) 0.2047(3) 0.0479(14) Uani 1 1 d . . . . .
H13A H 0.3926 0.9160 0.1853 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3712(2) 0.6857(8) 0.1882(3) 0.0499(15) Uani 1 1 d . . . . .
H14A H 0.3437 0.7029 0.1575 0.060 Uiso 1 1 calc R U . . .
C15 C 0.38185(15) 0.5330(7) 0.2162(3) 0.0380(11) Uani 1 1 d . . . . .
C16 C 0.42302(14) 0.5053(5) 0.2615(2) 0.0269(8) Uani 1 1 d . . . . .
C17 C 0.3145(2) 0.4083(12) 0.1581(5) 0.084(3) Uani 1 1 d . . . . .
H17A H 0.3155 0.4613 0.1178 0.101 Uiso 1 1 calc R U . . .
H17B H 0.2957 0.4727 0.1765 0.101 Uiso 1 1 calc R U . . .
C18 C 0.2985(3) 0.2441(14) 0.1448(9) 0.115(5) Uani 1 1 d . . . . .
H18A H 0.2695 0.2454 0.1126 0.138 Uiso 1 1 calc R U . . .
H18B H 0.3175 0.1801 0.1268 0.138 Uiso 1 1 calc R U . . .
C19 C 0.2766(2) 0.0177(12) 0.1953(8) 0.122(6) Uani 1 1 d . . . . .
H19A H 0.2905 -0.0542 0.1715 0.146 Uiso 1 1 calc R U . A 1
H19B H 0.2462 0.0302 0.1690 0.146 Uiso 1 1 calc R U . A 1
C20 C 0.2790(3) -0.0554(11) 0.2564(10) 0.141(8) Uani 1 1 d . . . . .
H20A H 0.2708 0.0234 0.2846 0.169 Uiso 1 1 calc R U . A 1
H20B H 0.2597 -0.1504 0.2498 0.169 Uiso 1 1 calc R U . A 1
C21 C 0.3268(3) -0.1622(14) 0.3435(6) 0.105(4) Uani 1 1 d . . . . .
H21A H 0.3045 -0.2448 0.3409 0.126 Uiso 1 1 calc R U . A 1
H21B H 0.3231 -0.0735 0.3720 0.126 Uiso 1 1 calc R U . A 1
C22 C 0.3727(3) -0.2412(7) 0.3734(4) 0.062(2) Uani 1 1 d . . . . .
H22A H 0.3764 -0.2820 0.4176 0.075 Uiso 1 1 calc R U . A 2
H22B H 0.3764 -0.3327 0.3463 0.075 Uiso 1 1 calc R U . A 2
S1 S 0.34504(6) 0.3447(3) 0.43846(10) 0.0365(5) Uani 0.68 1 d G . P A 2
O8 O 0.36396(12) 0.1879(3) 0.4438(2) 0.0565(16) Uiso 0.68 1 d G . P A 2
O9 O 0.32915(11) 0.4138(5) 0.37477(12) 0.0472(13) Uiso 0.68 1 d G . P A 2
O10 O 0.36937(11) 0.4602(5) 0.48690(16) 0.0613(17) Uiso 0.68 1 d G . P A 2
C23 C 0.29768(9) 0.3118(5) 0.4630(2) 0.076(3) Uiso 0.68 1 d G . P A 2
F1 F 0.30806(17) 0.2630(7) 0.5242(2) 0.1160(18) Uiso 0.68 1 d G . P A 2
F2 F 0.27365(12) 0.4423(7) 0.4557(3) 0.1160(18) Uiso 0.68 1 d G . P A 2
F3 F 0.27389(11) 0.1938(7) 0.4262(3) 0.1160(18) Uiso 0.68 1 d G . P A 2
S1A S 0.3298(2) 0.3663(8) 0.4212(4) 0.068(2) Uani 0.32 1 d G . P A 1
O8A O 0.3127(4) 0.2812(12) 0.3616(4) 0.093(6) Uiso 0.32 1 d G . P A 1
O9A O 0.3077(4) 0.5098(9) 0.4302(6) 0.081(5) Uiso 0.32 1 d G . P A 1
O10A O 0.3761(2) 0.3879(14) 0.4409(6) 0.116(8) Uiso 0.32 1 d G . P A 1
C23A C 0.3235(3) 0.2237(10) 0.4813(4) 0.073(7) Uiso 0.32 1 d G . P A 1
F1A F 0.3464(5) 0.0898(10) 0.4830(6) 0.1160(18) Uiso 0.32 1 d G . P A 1
F2A F 0.3344(5) 0.2870(16) 0.5398(4) 0.1160(18) Uiso 0.32 1 d G . P A 1
F3A F 0.2823(4) 0.1788(15) 0.4654(7) 0.1160(18) Uiso 0.32 1 d G . P A 1


_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 O7 1.7872(13) . ?
Fe1 O1 1.925(3) . ?
Fe1 O2 1.933(3) . ?
Fe1 N1 2.080(3) . ?
Fe1 N2 2.097(3) . ?
Fe1 K2 3.704(8) . ?
Fe1 K1 3.751(6) . ?
K1 O2 2.633(7) . ?
K1 O4 2.70(2) . ?
K1 O8A 2.739(14) . ?
K1 O5 2.760(7) . ?
K1 O3 2.77(2) . ?
K1 O1 2.841(15) . ?
K1 O6 2.879(18) . ?
K1 C21 3.378(14) . ?
K1 O10A 3.42(2) . ?
K1 C20 3.444(11) . ?
K1 C16 3.494(11) . ?
K1 C19 3.505(19) . ?
K2 O6 2.59(2) . ?
K2 O1 2.629(14) . ?
K2 O2 2.738(12) . ?
K2 O8 2.78(2) . ?
K2 O5 2.795(10) . ?
K2 O9 3.007(10) . ?
K2 O4 3.06(2) . ?
K2 O3 3.15(2) . ?
K2 C21 3.244(15) . ?
K2 S1 3.346(13) . ?
K2 C1 3.486(19) . ?
K2 C2 3.52(2) . ?
O1 C1 1.311(5) . ?
O2 C16 1.313(5) . ?
O3 C15 1.369(7) . ?
O3 C17 1.427(7) . ?
O4 C19 1.422(10) . ?
O4 C18 1.442(18) . ?
O5 C21 1.343(14) . ?
O5 C20 1.416(12) . ?
O6 C2 1.367(8) . ?
O6 C22 1.439(6) . ?
O7 Fe1 1.7871(13) 2_655 ?
N1 C7 1.282(5) . ?
N1 C8 1.463(6) . ?
N2 C10 1.288(5) . ?
N2 C9 1.480(5) . ?
C1 C6 1.415(7) . ?
C1 C2 1.427(6) . ?
C2 C3 1.376(8) . ?
C3 C4 1.380(11) . ?
C4 C5 1.387(9) . ?
C5 C6 1.415(6) . ?
C6 C7 1.449(7) . ?
C8 C9 1.525(6) . ?
C10 C11 1.442(6) . ?
C11 C16 1.404(7) . ?
C11 C12 1.419(6) . ?
C12 C13 1.372(8) . ?
C13 C14 1.387(10) . ?
C14 C15 1.396(8) . ?
C15 C16 1.423(6) . ?
C17 C18 1.450(14) . ?
C19 C20 1.44(2) . ?
C21 C22 1.587(15) . ?
S1 O8 1.4252 . ?
S1 O9 1.4374 . ?
S1 O10 1.4601 . ?
S1 C23 1.8202 . ?
C23 F2 1.3167 . ?
C23 F1 1.3310 . ?
C23 F3 1.3448 . ?
S1A O8A 1.4251 . ?
S1A O9A 1.4371 . ?
S1A O10A 1.4600 . ?
S1A C23A 1.8202 . ?
C23A F2A 1.3167 . ?
C23A F1A 1.3312 . ?
C23A F3A 1.3449 . ?

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
O7 Fe1 O1 116.04(14) . . ?
O7 Fe1 O2 107.63(11) . . ?
O1 Fe1 O2 88.29(14) . . ?
O7 Fe1 N1 98.66(10) . . ?
O1 Fe1 N1 87.47(14) . . ?
O2 Fe1 N1 152.44(14) . . ?
O7 Fe1 N2 108.53(14) . . ?
O1 Fe1 N2 134.69(12) . . ?
O2 Fe1 N2 85.80(14) . . ?
N1 Fe1 N2 78.02(14) . . ?
O7 Fe1 K2 118.6(3) . . ?
O1 Fe1 K2 42.5(4) . . ?
O2 Fe1 K2 45.9(3) . . ?
N1 Fe1 K2 126.0(4) . . ?
N2 Fe1 K2 119.28(17) . . ?
O7 Fe1 K1 113.7(3) . . ?
O1 Fe1 K1 47.8(3) . . ?
O2 Fe1 K1 41.4(3) . . ?
N1 Fe1 K1 132.5(4) . . ?
N2 Fe1 K1 119.39(13) . . ?
O2 K1 O4 115.2(9) . . ?
O2 K1 O8A 123.8(3) . . ?
O4 K1 O8A 77.9(4) . . ?
O2 K1 O5 152.6(5) . . ?
O4 K1 O5 62.2(4) . . ?
O8A K1 O5 83.3(3) . . ?
O2 K1 O3 56.9(3) . . ?
O4 K1 O3 59.4(6) . . ?
O8A K1 O3 100.6(5) . . ?
O5 K1 O3 118.9(9) . . ?
O2 K1 O1 58.65(19) . . ?
O4 K1 O1 150.4(6) . . ?
O8A K1 O1 130.8(10) . . ?
O5 K1 O1 108.8(4) . . ?
O3 K1 O1 112.6(3) . . ?
O2 K1 O6 112.7(5) . . ?
O4 K1 O6 120.8(3) . . ?
O8A K1 O6 102.3(7) . . ?
O5 K1 O6 59.1(3) . . ?
O3 K1 O6 156.5(5) . . ?
O1 K1 O6 54.1(3) . . ?
O2 K1 C21 156.7(5) . . ?
O4 K1 C21 81.1(3) . . ?
O8A K1 C21 74.2(4) . . ?
O5 K1 C21 22.5(3) . . ?
O3 K1 C21 140.1(7) . . ?
O1 K1 C21 98.8(5) . . ?
O6 K1 C21 44.7(3) . . ?
O2 K1 O10A 89.9(4) . . ?
O4 K1 O10A 119.6(3) . . ?
O8A K1 O10A 44.6(3) . . ?
O5 K1 O10A 115.6(6) . . ?
O3 K1 O10A 107.4(3) . . ?
O1 K1 O10A 89.9(6) . . ?
O6 K1 O10A 92.7(7) . . ?
C21 K1 O10A 96.2(6) . . ?
O2 K1 C20 155.6(10) . . ?
O4 K1 C20 43.1(4) . . ?
O8A K1 C20 69.0(3) . . ?
O5 K1 C20 23.2(2) . . ?
O3 K1 C20 102.4(7) . . ?
O1 K1 C20 132.0(4) . . ?
O6 K1 C20 80.9(3) . . ?
C21 K1 C20 38.2(4) . . ?
O10A K1 C20 110.3(4) . . ?
O2 K1 C16 18.81(15) . . ?
O4 K1 C16 101.1(7) . . ?
O8A K1 C16 110.3(3) . . ?
O5 K1 C16 156.8(9) . . ?
O3 K1 C16 41.77(19) . . ?
O1 K1 C16 77.16(15) . . ?
O6 K1 C16 131.3(4) . . ?
C21 K1 C16 175.2(3) . . ?
O10A K1 C16 86.4(3) . . ?
C20 K1 C16 144.2(9) . . ?
O2 K1 C19 132.0(9) . . ?
O4 K1 C19 22.0(3) . . ?
O8A K1 C19 80.3(4) . . ?
O5 K1 C19 40.4(4) . . ?
O3 K1 C19 79.7(7) . . ?
O1 K1 C19 139.0(3) . . ?
O6 K1 C19 98.8(3) . . ?
C21 K1 C19 60.4(4) . . ?
O10A K1 C19 124.9(3) . . ?
C20 K1 C19 23.9(4) . . ?
C16 K1 C19 121.2(8) . . ?
O6 K2 O1 59.9(4) . . ?
O6 K2 O2 119.1(5) . . ?
O1 K2 O2 60.1(2) . . ?
O6 K2 O8 77.8(7) . . ?
O1 K2 O8 101.2(8) . . ?
O2 K2 O8 122.9(5) . . ?
O6 K2 O5 62.1(3) . . ?
O1 K2 O5 114.2(5) . . ?
O2 K2 O5 142.6(7) . . ?
O8 K2 O5 94.4(5) . . ?
O6 K2 O9 126.6(8) . . ?
O1 K2 O9 131.0(6) . . ?
O2 K2 O9 99.9(4) . . ?
O8 K2 O9 49.75(19) . . ?
O5 K2 O9 107.4(3) . . ?
O6 K2 O4 118.3(4) . . ?
O1 K2 O4 140.7(6) . . ?
O2 K2 O4 101.8(8) . . ?
O8 K2 O4 117.2(4) . . ?
O5 K2 O4 57.5(4) . . ?
O9 K2 O4 83.8(4) . . ?
O6 K2 O3 149.1(5) . . ?
O1 K2 O3 107.4(4) . . ?
O2 K2 O3 51.3(4) . . ?
O8 K2 O3 133.0(4) . . ?
O5 K2 O3 106.4(7) . . ?
O9 K2 O3 83.5(5) . . ?
O4 K2 O3 51.8(4) . . ?
O6 K2 C21 47.5(3) . . ?
O1 K2 C21 107.0(6) . . ?
O2 K2 C21 159.8(4) . . ?
O8 K2 C21 72.8(4) . . ?
O5 K2 C21 24.3(3) . . ?
O9 K2 C21 100.2(3) . . ?
O4 K2 C21 78.4(4) . . ?
O3 K2 C21 129.5(7) . . ?
O6 K2 S1 102.6(7) . . ?
O1 K2 S1 114.9(7) . . ?
O2 K2 S1 110.3(3) . . ?
O8 K2 S1 24.77(10) . . ?
O5 K2 S1 105.3(4) . . ?
O9 K2 S1 25.44(11) . . ?
O4 K2 S1 103.9(4) . . ?
O3 K2 S1 108.2(4) . . ?
C21 K2 S1 89.0(4) . . ?
O6 K2 C1 42.2(3) . . ?
O1 K2 C1 18.9(2) . . ?
O2 K2 C1 78.8(3) . . ?
O8 K2 C1 89.0(7) . . ?
O5 K2 C1 101.3(5) . . ?
O9 K2 C1 130.3(7) . . ?
O4 K2 C1 145.6(4) . . ?
O3 K2 C1 125.7(3) . . ?
C21 K2 C1 89.7(5) . . ?
S1 K2 C1 108.1(7) . . ?
O6 K2 C2 19.1(2) . . ?
O1 K2 C2 41.9(3) . . ?
O2 K2 C2 102.0(4) . . ?
O8 K2 C2 79.6(6) . . ?
O5 K2 C2 80.6(4) . . ?
O9 K2 C2 128.7(7) . . ?
O4 K2 C2 134.6(3) . . ?
O3 K2 C2 144.3(3) . . ?
C21 K2 C2 66.4(4) . . ?
S1 K2 C2 103.3(7) . . ?
C1 K2 C2 23.50(17) . . ?
C1 O1 Fe1 131.2(3) . . ?
C1 O1 K2 120.7(5) . . ?
Fe1 O1 K2 107.8(4) . . ?
C1 O1 K1 126.6(4) . . ?
Fe1 O1 K1 102.1(3) . . ?
C16 O2 Fe1 129.5(3) . . ?
C16 O2 K1 120.9(4) . . ?
Fe1 O2 K1 109.5(4) . . ?
C16 O2 K2 126.1(4) . . ?
Fe1 O2 K2 103.6(4) . . ?
C15 O3 C17 119.1(6) . . ?
C15 O3 K1 115.9(5) . . ?
C17 O3 K1 118.1(6) . . ?
C15 O3 K2 112.2(4) . . ?
C17 O3 K2 121.0(6) . . ?
C19 O4 C18 113.3(10) . . ?
C19 O4 K1 112.8(7) . . ?
C18 O4 K1 115.9(6) . . ?
C19 O4 K2 109.7(8) . . ?
C18 O4 K2 120.6(5) . . ?
C21 O5 C20 107.9(10) . . ?
C21 O5 K1 105.5(8) . . ?
C20 O5 K1 106.7(6) . . ?
C21 O5 K2 96.9(7) . . ?
C20 O5 K2 111.8(6) . . ?
C2 O6 C22 117.8(5) . . ?
C2 O6 K2 122.8(4) . . ?
C22 O6 K2 119.3(5) . . ?
C2 O6 K1 125.6(3) . . ?
C22 O6 K1 116.7(5) . . ?
Fe1 O7 Fe1 143.2(2) 2_655 . ?
C7 N1 C8 122.2(4) . . ?
C7 N1 Fe1 127.4(3) . . ?
C8 N1 Fe1 110.4(3) . . ?
C10 N2 C9 118.6(4) . . ?
C10 N2 Fe1 126.2(3) . . ?
C9 N2 Fe1 115.2(3) . . ?
O1 C1 C6 123.9(4) . . ?
O1 C1 C2 118.3(5) . . ?
C6 C1 C2 117.7(4) . . ?
O1 C1 K2 40.4(3) . . ?
C6 C1 K2 158.9(3) . . ?
C2 C1 K2 79.6(4) . . ?
O6 C2 C3 125.5(5) . . ?
O6 C2 C1 113.8(4) . . ?
C3 C2 C1 120.7(6) . . ?
O6 C2 K2 38.2(3) . . ?
C3 C2 K2 159.8(5) . . ?
C1 C2 K2 76.9(3) . . ?
C2 C3 C4 120.9(5) . . ?
C3 C4 C5 120.7(5) . . ?
C4 C5 C6 119.6(6) . . ?
C5 C6 C1 120.3(5) . . ?
C5 C6 C7 116.7(5) . . ?
C1 C6 C7 122.9(4) . . ?
N1 C7 C6 124.4(4) . . ?
N1 C8 C9 107.0(3) . . ?
N2 C9 C8 107.9(3) . . ?
N2 C10 C11 125.3(4) . . ?
C16 C11 C12 119.6(4) . . ?
C16 C11 C10 121.6(4) . . ?
C12 C11 C10 118.7(4) . . ?
C13 C12 C11 120.9(5) . . ?
C12 C13 C14 120.1(5) . . ?
C13 C14 C15 120.6(5) . . ?
O3 C15 C14 126.4(5) . . ?
O3 C15 C16 113.4(5) . . ?
C14 C15 C16 120.2(5) . . ?
O2 C16 C11 123.7(4) . . ?
O2 C16 C15 117.7(4) . . ?
C11 C16 C15 118.6(4) . . ?
O2 C16 K1 40.3(3) . . ?
C11 C16 K1 151.7(5) . . ?
C15 C16 K1 82.3(5) . . ?
O3 C17 C18 107.1(7) . . ?
O4 C18 C17 108.8(11) . . ?
O4 C19 C20 111.2(11) . . ?
O4 C19 K1 45.2(6) . . ?
C20 C19 K1 75.7(7) . . ?
O5 C20 C19 105.7(9) . . ?
O5 C20 K1 50.2(4) . . ?
C19 C20 K1 80.4(6) . . ?
O5 C21 C22 110.4(6) . . ?
O5 C21 K2 58.8(6) . . ?
C22 C21 K2 86.5(5) . . ?
O5 C21 K1 51.9(6) . . ?
C22 C21 K1 90.8(4) . . ?
O6 C22 C21 106.5(6) . . ?
O6 C22 K2 39.8(4) . . ?
C21 C22 K2 66.8(5) . . ?
O8 S1 O9 117.2 . . ?
O8 S1 O10 114.0 . . ?
O9 S1 O10 112.8 . . ?
O8 S1 C23 103.5 . . ?
O9 S1 C23 104.8 . . ?
O10 S1 C23 102.3 . . ?
O8 S1 K2 54.9(4) . . ?
O9 S1 K2 64.0(4) . . ?
O10 S1 K2 127.1(2) . . ?
C23 S1 K2 130.3(2) . . ?
S1 O8 K2 100.4(4) . . ?
S1 O9 K2 90.6(5) . . ?
F2 C23 F1 108.8 . . ?
F2 C23 F3 107.8 . . ?
F1 C23 F3 107.2 . . ?
F2 C23 S1 112.4 . . ?
F1 C23 S1 111.4 . . ?
F3 C23 S1 109.1 . . ?
O8A S1A O9A 117.2 . . ?
O8A S1A O10A 114.0 . . ?
O9A S1A O10A 112.8 . . ?
O8A S1A C23A 103.5 . . ?
O9A S1A C23A 104.8 . . ?
O10A S1A C23A 102.3 . . ?
O8A S1A K1 43.1(5) . . ?
O9A S1A K1 140.9(5) . . ?
O10A S1A K1 70.9(5) . . ?
C23A S1A K1 112.4(4) . . ?
S1A O8A K1 116.1(7) . . ?
S1A O10A K1 85.2(5) . . ?
F2A C23A F1A 108.8 . . ?
F2A C23A F3A 107.8 . . ?
F1A C23A F3A 107.2 . . ?
F2A C23A S1A 112.4 . . ?
F1A C23A S1A 111.4 . . ?
F3A C23A S1A 109.1 . . ?

_refine_diff_density_max         2.931
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.164

####################################################################### 
# 
# 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_jyy87a
_database_code_depnum_ccdc_archive 'CCDC 1580340'
_audit_update_record             
;
2017-10-16 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H27 Ba Cl F6 Fe N3 O12 S2'
_chemical_formula_weight         980.26

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'
Ba Ba -0.3244 2.2819 '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'
F F 0.0171 0.0103 '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'
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'
S S 0.1246 0.1234 '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                   9.7023(6)
_cell_length_b                   12.7853(7)
_cell_length_c                   15.6368(9)
_cell_angle_alpha                106.9710(10)
_cell_angle_beta                 104.4130(10)
_cell_angle_gamma                98.1780(10)
_cell_volume                     1747.81(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.97

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_F_000             970
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.194
_exptl_absorpt_coefficient_mu    1.826
_shelx_estimated_absorpt_T_min   0.476
_shelx_estimated_absorpt_T_max   0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.606257
_exptl_absorpt_correction_T_max  0.745802
_exptl_absorpt_process_details   'TWINABS 2012/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8424
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.431
_diffrn_reflns_theta_max         29.074
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8424
_reflns_number_gt                7898
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4 (XT)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+0.8109P] 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         8424
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.003
_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
C1 C 0.24118(19) 0.38131(16) 0.16029(12) 0.0107(3) Uani 1 1 d . . . . .
C2 C 0.2067(2) 0.48802(16) 0.17969(12) 0.0113(3) Uani 1 1 d . . . . .
C3 C 0.0630(2) 0.49778(17) 0.16309(13) 0.0147(4) Uani 1 1 d . . . . .
H3 H 0.0414 0.5699 0.1775 0.018 Uiso 1 1 calc R U . . .
C4 C -0.0505(2) 0.40018(18) 0.12471(14) 0.0166(4) Uani 1 1 d . . . . .
H4 H -0.1492 0.4065 0.1146 0.020 Uiso 1 1 calc R U . . .
C5 C -0.0198(2) 0.29538(17) 0.10163(14) 0.0166(4) Uani 1 1 d . . . . .
H5 H -0.0976 0.2300 0.0742 0.020 Uiso 1 1 calc R U . . .
C6 C 0.1263(2) 0.28439(16) 0.11847(13) 0.0128(3) Uani 1 1 d . . . . .
C7 C 0.1534(2) 0.17243(16) 0.08839(13) 0.0138(4) Uani 1 1 d . . . . .
H7 H 0.0722 0.1100 0.0666 0.017 Uiso 1 1 calc R U . . .
C8 C 0.2941(2) 0.03548(16) 0.05212(14) 0.0160(4) Uani 1 1 d . . . . .
H8A H 0.3135 0.0216 -0.0090 0.019 Uiso 1 1 calc R U . . .
H8B H 0.2029 -0.0182 0.0428 0.019 Uiso 1 1 calc R U . . .
C9 C 0.4213(2) 0.02084(16) 0.12377(14) 0.0165(4) Uani 1 1 d . . . . .
H9A H 0.3892 0.0085 0.1761 0.020 Uiso 1 1 calc R U . . .
H9B H 0.4563 -0.0454 0.0940 0.020 Uiso 1 1 calc R U . . .
C10 C 0.6723(2) 0.11942(16) 0.20030(13) 0.0143(4) Uani 1 1 d . . . . .
H10 H 0.6901 0.0473 0.1965 0.017 Uiso 1 1 calc R U . . .
C11 C 0.7950(2) 0.21531(16) 0.25085(13) 0.0138(4) Uani 1 1 d . . . . .
C12 C 0.9331(2) 0.19458(18) 0.28711(15) 0.0189(4) Uani 1 1 d . . . . .
H12 H 0.9441 0.1193 0.2732 0.023 Uiso 1 1 calc R U . . .
C13 C 1.0514(2) 0.28143(19) 0.34197(15) 0.0205(4) Uani 1 1 d . . . . .
H13 H 1.1438 0.2663 0.3654 0.025 Uiso 1 1 calc R U . . .
C14 C 1.0359(2) 0.39310(17) 0.36358(14) 0.0169(4) Uani 1 1 d . . . . .
H14 H 1.1176 0.4534 0.4021 0.020 Uiso 1 1 calc R U . . .
C15 C 0.9016(2) 0.41506(16) 0.32868(13) 0.0131(4) Uani 1 1 d . . . . .
C16 C 0.7779(2) 0.32661(16) 0.27062(13) 0.0119(3) Uani 1 1 d . . . . .
C17 C 0.9973(2) 0.61575(16) 0.39674(14) 0.0150(4) Uani 1 1 d . . . . .
H17A H 1.0816 0.6056 0.3728 0.018 Uiso 1 1 calc R U . . .
H17B H 1.0270 0.6228 0.4639 0.018 Uiso 1 1 calc R U . . .
C18 C 0.9492(2) 0.71881(16) 0.38525(14) 0.0155(4) Uani 1 1 d . . . . .
H18A H 1.0308 0.7860 0.4200 0.019 Uiso 1 1 calc R U . . .
H18B H 0.9197 0.7114 0.3180 0.019 Uiso 1 1 calc R U . . .
C19 C 0.7911(2) 0.83780(16) 0.43389(14) 0.0180(4) Uani 1 1 d . . . . .
H19A H 0.8821 0.8968 0.4542 0.022 Uiso 1 1 calc R U . . .
H19B H 0.7442 0.8542 0.4843 0.022 Uiso 1 1 calc R U . . .
C20 C 0.6890(2) 0.84206(17) 0.34496(15) 0.0180(4) Uani 1 1 d . . . . .
H20A H 0.6722 0.9187 0.3548 0.022 Uiso 1 1 calc R U . . .
H20B H 0.7321 0.8222 0.2930 0.022 Uiso 1 1 calc R U . . .
C21 C 0.4456(2) 0.76525(16) 0.24212(14) 0.0162(4) Uani 1 1 d . . . . .
H21A H 0.4779 0.7406 0.1857 0.019 Uiso 1 1 calc R U . . .
H21B H 0.4322 0.8427 0.2518 0.019 Uiso 1 1 calc R U . . .
C22 C 0.3032(2) 0.68767(16) 0.22816(14) 0.0149(4) Uani 1 1 d . . . . .
H22A H 0.2703 0.7120 0.2844 0.018 Uiso 1 1 calc R U . . .
H22B H 0.2266 0.6886 0.1733 0.018 Uiso 1 1 calc R U . . .
C23 C 0.6857(2) 0.57329(17) 0.10664(14) 0.0159(4) Uani 1 1 d . . . . .
C24 C 0.7235(2) 0.5624(2) 0.02043(14) 0.0234(5) Uani 1 1 d . . . . .
H24A H 0.7711 0.6365 0.0227 0.035 Uiso 1 1 calc R U . . .
H24B H 0.6344 0.5313 -0.0335 0.035 Uiso 1 1 calc R U . . .
H24C H 0.7904 0.5120 0.0142 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5827(2) 0.20595(17) 0.44672(14) 0.0177(4) Uani 1 1 d . . . . .
C26 C 0.1213(2) -0.04333(17) 0.29853(15) 0.0189(4) Uani 1 1 d . . . . .
Ba1 Ba 0.58462(2) 0.54953(2) 0.33253(2) 0.00923(4) Uani 1 1 d . . . . .
Cl1 Cl 0.53305(5) 0.26458(4) 0.00621(3) 0.01744(10) Uani 1 1 d . . . . .
F1 F 0.50625(15) 0.15358(12) 0.35661(9) 0.0315(3) Uani 1 1 d . . . . .
F2 F 0.72203(14) 0.20486(11) 0.45523(10) 0.0281(3) Uani 1 1 d . . . . .
F3 F 0.53673(19) 0.14693(12) 0.49584(11) 0.0382(4) Uani 1 1 d . . . . .
F4 F 0.21735(16) -0.09116(12) 0.34237(10) 0.0321(3) Uani 1 1 d . . . . .
F5 F 0.19354(14) 0.05780(10) 0.30707(10) 0.0265(3) Uani 1 1 d . . . . .
F6 F 0.02401(15) -0.02752(11) 0.34614(9) 0.0257(3) Uani 1 1 d . . . . .
Fe1 Fe 0.48154(3) 0.26474(2) 0.13739(2) 0.00965(6) Uani 1 1 d . . . . .
N2 N 0.54086(17) 0.12348(13) 0.16002(11) 0.0133(3) Uani 1 1 d . . . . .
N1 N 0.27940(17) 0.15194(13) 0.08925(11) 0.0131(3) Uani 1 1 d . . . . .
N3 N 0.65568(19) 0.58107(15) 0.17401(12) 0.0185(3) Uani 1 1 d . . . . .
O1 O 0.38301(14) 0.37884(11) 0.18168(9) 0.0118(2) Uani 1 1 d . . . . .
O2 O 0.65269(14) 0.35333(11) 0.23842(9) 0.0116(2) Uani 1 1 d . . . . .
O3 O 0.87439(14) 0.52125(11) 0.34370(9) 0.0138(3) Uani 1 1 d . . . . .
O4 O 0.82759(14) 0.73056(11) 0.42151(10) 0.0146(3) Uani 1 1 d . . . . .
O5 O 0.55412(14) 0.76324(11) 0.32262(9) 0.0142(3) Uani 1 1 d . . . . .
O6 O 0.32826(14) 0.57648(11) 0.21290(9) 0.0127(3) Uani 1 1 d . . . . .
O7 O 0.6136(2) 0.39960(15) 0.42666(12) 0.0331(4) Uani 1 1 d . . . . .
O8 O 0.40445(16) 0.33663(15) 0.47495(10) 0.0263(4) Uani 1 1 d . . . . .
O9 O 0.64684(15) 0.39545(12) 0.58510(10) 0.0173(3) Uani 1 1 d . . . . .
O10 O 0.15253(19) -0.13707(14) 0.13729(12) 0.0297(4) Uani 1 1 d . . . . .
O11 O -0.03670(18) -0.23477(13) 0.18175(11) 0.0249(3) Uani 1 1 d . . . . .
O12 O -0.0668(2) -0.06674(15) 0.14130(12) 0.0345(4) Uani 1 1 d . . . . .
S1 S 0.03084(6) -0.13060(4) 0.17496(3) 0.01709(10) Uani 1 1 d . . . . .
S2 S 0.55937(5) 0.35008(4) 0.48718(3) 0.01445(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.340(2) . ?
C1 C6 1.406(3) . ?
C1 C2 1.415(3) . ?
C2 O6 1.383(2) . ?
C2 C3 1.384(3) . ?
C3 C4 1.405(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.454(3) . ?
C7 N1 1.284(2) . ?
C7 H7 0.9500 . ?
C8 N1 1.473(2) . ?
C8 C9 1.521(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.481(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.290(3) . ?
C10 C11 1.447(3) . ?
C10 H10 0.9500 . ?
C11 C16 1.408(3) . ?
C11 C12 1.414(3) . ?
C12 C13 1.370(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 O3 1.384(2) . ?
C15 C16 1.420(3) . ?
C16 O2 1.327(2) . ?
C17 O3 1.443(2) . ?
C17 C18 1.503(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O4 1.439(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O4 1.435(2) . ?
C19 C20 1.514(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O5 1.429(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O5 1.435(2) . ?
C21 C22 1.509(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O6 1.437(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N3 1.142(3) . ?
C23 C24 1.457(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 F2 1.327(2) . ?
C25 F3 1.331(2) . ?
C25 F1 1.331(2) . ?
C25 S2 1.832(2) . ?
C26 F5 1.332(2) . ?
C26 F4 1.342(2) . ?
C26 F6 1.343(2) . ?
C26 S1 1.835(2) . ?
Ba1 O7 2.7414(16) . ?
Ba1 O1 2.7634(13) . ?
Ba1 O2 2.7739(13) . ?
Ba1 O4 2.7901(13) . ?
Ba1 O5 2.8340(14) . ?
Ba1 O6 2.8475(13) . ?
Ba1 N3 2.8525(17) . ?
Ba1 O3 2.8543(13) . ?
Ba1 O8 2.9037(15) 2_666 ?
Ba1 O9 2.9252(14) 2_666 ?
Ba1 S2 3.4504(5) 2_666 ?
Ba1 Fe1 3.8115(3) . ?
Cl1 Fe1 2.2283(5) . ?
Fe1 O2 1.9106(13) . ?
Fe1 O1 1.9126(13) . ?
Fe1 N2 2.0702(16) . ?
Fe1 N1 2.0784(16) . ?
O7 S2 1.4409(16) . ?
O8 S2 1.4455(15) . ?
O8 Ba1 2.9037(15) 2_666 ?
O9 S2 1.4476(14) . ?
O9 Ba1 2.9253(14) 2_666 ?
O10 S1 1.4469(17) . ?
O11 S1 1.4433(16) . ?
O12 S1 1.4367(17) . ?
S2 Ba1 3.4504(5) 2_666 ?

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 C1 C6 123.66(17) . . ?
O1 C1 C2 117.52(16) . . ?
C6 C1 C2 118.81(16) . . ?
O6 C2 C3 125.48(17) . . ?
O6 C2 C1 113.45(15) . . ?
C3 C2 C1 121.04(17) . . ?
C2 C3 C4 119.45(18) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.49(18) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.54(18) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.55(18) . . ?
C1 C6 C7 121.76(17) . . ?
C5 C6 C7 118.65(17) . . ?
N1 C7 C6 124.64(17) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
N1 C8 C9 107.21(15) . . ?
N1 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
N1 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
N2 C9 C8 108.79(16) . . ?
N2 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
N2 C9 H9B 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N2 C10 C11 125.62(18) . . ?
N2 C10 H10 117.2 . . ?
C11 C10 H10 117.2 . . ?
C16 C11 C12 119.90(18) . . ?
C16 C11 C10 122.06(17) . . ?
C12 C11 C10 117.86(17) . . ?
C13 C12 C11 120.95(19) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.93(19) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.95(18) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 O3 124.96(17) . . ?
C14 C15 C16 121.17(18) . . ?
O3 C15 C16 113.85(16) . . ?
O2 C16 C11 123.69(17) . . ?
O2 C16 C15 118.23(17) . . ?
C11 C16 C15 118.08(17) . . ?
O3 C17 C18 107.08(15) . . ?
O3 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
O3 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
O4 C18 C17 108.35(15) . . ?
O4 C18 H18A 110.0 . . ?
C17 C18 H18A 110.0 . . ?
O4 C18 H18B 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
O4 C19 C20 112.48(16) . . ?
O4 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
O4 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
O5 C20 C19 107.56(16) . . ?
O5 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
O5 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
O5 C21 C22 109.08(15) . . ?
O5 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
O5 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O6 C22 C21 107.50(15) . . ?
O6 C22 H22A 110.2 . . ?
C21 C22 H22A 110.2 . . ?
O6 C22 H22B 110.2 . . ?
C21 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
N3 C23 C24 179.5(2) . . ?
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 . . ?
F2 C25 F3 108.38(18) . . ?
F2 C25 F1 107.62(16) . . ?
F3 C25 F1 107.86(17) . . ?
F2 C25 S2 111.13(14) . . ?
F3 C25 S2 110.93(13) . . ?
F1 C25 S2 110.79(15) . . ?
F5 C26 F4 107.67(17) . . ?
F5 C26 F6 107.37(16) . . ?
F4 C26 F6 106.80(17) . . ?
F5 C26 S1 111.72(15) . . ?
F4 C26 S1 111.75(14) . . ?
F6 C26 S1 111.28(14) . . ?
O7 Ba1 O1 88.37(5) . . ?
O7 Ba1 O2 64.91(4) . . ?
O1 Ba1 O2 57.07(4) . . ?
O7 Ba1 O4 107.91(5) . . ?
O1 Ba1 O4 155.70(4) . . ?
O2 Ba1 O4 113.01(4) . . ?
O7 Ba1 O5 152.33(4) . . ?
O1 Ba1 O5 111.08(4) . . ?
O2 Ba1 O5 142.14(4) . . ?
O4 Ba1 O5 61.44(4) . . ?
O7 Ba1 O6 129.43(5) . . ?
O1 Ba1 O6 54.91(4) . . ?
O2 Ba1 O6 108.45(4) . . ?
O4 Ba1 O6 119.25(4) . . ?
O5 Ba1 O6 58.45(4) . . ?
O7 Ba1 N3 136.74(5) . . ?
O1 Ba1 N3 76.49(5) . . ?
O2 Ba1 N3 72.97(5) . . ?
O4 Ba1 N3 79.33(5) . . ?
O5 Ba1 N3 69.21(5) . . ?
O6 Ba1 N3 72.63(4) . . ?
O7 Ba1 O3 77.20(5) . . ?
O1 Ba1 O3 110.42(4) . . ?
O2 Ba1 O3 55.21(4) . . ?
O4 Ba1 O3 58.32(4) . . ?
O5 Ba1 O3 111.69(4) . . ?
O6 Ba1 O3 143.20(4) . . ?
N3 Ba1 O3 70.96(5) . . ?
O7 Ba1 O8 72.06(5) . 2_666 ?
O1 Ba1 O8 134.25(4) . 2_666 ?
O2 Ba1 O8 135.41(4) . 2_666 ?
O4 Ba1 O8 69.36(4) . 2_666 ?
O5 Ba1 O8 80.28(4) . 2_666 ?
O6 Ba1 O8 107.45(4) . 2_666 ?
N3 Ba1 O8 144.03(5) . 2_666 ?
O3 Ba1 O8 105.01(4) . 2_666 ?
O7 Ba1 O9 86.95(5) . 2_666 ?
O1 Ba1 O9 90.49(4) . 2_666 ?
O2 Ba1 O9 135.62(4) . 2_666 ?
O4 Ba1 O9 107.87(4) . 2_666 ?
O5 Ba1 O9 73.88(4) . 2_666 ?
O6 Ba1 O9 62.98(4) . 2_666 ?
N3 Ba1 O9 132.59(5) . 2_666 ?
O3 Ba1 O9 153.05(4) . 2_666 ?
O8 Ba1 O9 48.75(4) 2_666 2_666 ?
O7 Ba1 S2 76.52(3) . 2_666 ?
O1 Ba1 S2 111.94(3) . 2_666 ?
O2 Ba1 S2 139.42(3) . 2_666 ?
O4 Ba1 S2 89.80(3) . 2_666 ?
O5 Ba1 S2 77.94(3) . 2_666 ?
O6 Ba1 S2 86.04(3) . 2_666 ?
N3 Ba1 S2 146.72(4) . 2_666 ?
O3 Ba1 S2 128.75(3) . 2_666 ?
O8 Ba1 S2 24.41(3) 2_666 2_666 ?
O9 Ba1 S2 24.52(3) 2_666 2_666 ?
O7 Ba1 Fe1 76.06(4) . . ?
O1 Ba1 Fe1 28.54(3) . . ?
O2 Ba1 Fe1 28.56(3) . . ?
O4 Ba1 Fe1 137.20(3) . . ?
O5 Ba1 Fe1 129.97(3) . . ?
O6 Ba1 Fe1 81.17(3) . . ?
N3 Ba1 Fe1 71.49(4) . . ?
O3 Ba1 Fe1 82.51(3) . . ?
O8 Ba1 Fe1 144.44(4) 2_666 . ?
O9 Ba1 Fe1 114.92(3) 2_666 . ?
S2 Ba1 Fe1 131.066(10) 2_666 . ?
O2 Fe1 O1 87.55(6) . . ?
O2 Fe1 N2 87.88(6) . . ?
O1 Fe1 N2 141.65(6) . . ?
O2 Fe1 N1 149.64(6) . . ?
O1 Fe1 N1 86.66(6) . . ?
N2 Fe1 N1 78.52(6) . . ?
O2 Fe1 Cl1 105.85(4) . . ?
O1 Fe1 Cl1 113.59(4) . . ?
N2 Fe1 Cl1 104.27(5) . . ?
N1 Fe1 Cl1 103.77(5) . . ?
O2 Fe1 Ba1 43.96(4) . . ?
O1 Fe1 Ba1 43.65(4) . . ?
N2 Fe1 Ba1 122.63(4) . . ?
N1 Fe1 Ba1 124.85(4) . . ?
Cl1 Fe1 Ba1 115.919(16) . . ?
C10 N2 C9 119.61(16) . . ?
C10 N2 Fe1 124.63(13) . . ?
C9 N2 Fe1 115.73(12) . . ?
C7 N1 C8 120.44(16) . . ?
C7 N1 Fe1 128.70(13) . . ?
C8 N1 Fe1 110.86(12) . . ?
C23 N3 Ba1 167.26(16) . . ?
C1 O1 Fe1 131.95(12) . . ?
C1 O1 Ba1 119.64(11) . . ?
Fe1 O1 Ba1 107.81(5) . . ?
C16 O2 Fe1 129.61(12) . . ?
C16 O2 Ba1 122.34(11) . . ?
Fe1 O2 Ba1 107.47(5) . . ?
C15 O3 C17 117.05(14) . . ?
C15 O3 Ba1 119.53(11) . . ?
C17 O3 Ba1 119.58(10) . . ?
C19 O4 C18 114.08(15) . . ?
C19 O4 Ba1 113.33(11) . . ?
C18 O4 Ba1 114.66(10) . . ?
C20 O5 C21 112.23(15) . . ?
C20 O5 Ba1 114.65(11) . . ?
C21 O5 Ba1 117.19(11) . . ?
C2 O6 C22 117.34(14) . . ?
C2 O6 Ba1 116.16(10) . . ?
C22 O6 Ba1 118.46(10) . . ?
S2 O7 Ba1 145.84(10) . . ?
S2 O8 Ba1 99.49(7) . 2_666 ?
S2 O9 Ba1 98.50(7) . 2_666 ?
O12 S1 O11 116.23(11) . . ?
O12 S1 O10 115.07(11) . . ?
O11 S1 O10 114.43(10) . . ?
O12 S1 C26 103.33(10) . . ?
O11 S1 C26 102.60(10) . . ?
O10 S1 C26 102.43(10) . . ?
O7 S2 O8 115.96(11) . . ?
O7 S2 O9 114.90(10) . . ?
O8 S2 O9 112.50(9) . . ?
O7 S2 C25 102.85(9) . . ?
O8 S2 C25 104.24(10) . . ?
O9 S2 C25 104.49(9) . . ?
O7 S2 Ba1 133.55(7) . 2_666 ?
O8 S2 Ba1 56.10(6) . 2_666 ?
O9 S2 Ba1 56.98(6) . 2_666 ?
C25 S2 Ba1 123.60(7) . 2_666 ?

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
O1 C1 C2 O6 4.3(2) . . . . ?
C6 C1 C2 O6 -174.54(15) . . . . ?
O1 C1 C2 C3 -177.44(16) . . . . ?
C6 C1 C2 C3 3.7(3) . . . . ?
O6 C2 C3 C4 176.79(17) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
O1 C1 C6 C5 177.74(17) . . . . ?
C2 C1 C6 C5 -3.5(3) . . . . ?
O1 C1 C6 C7 -4.8(3) . . . . ?
C2 C1 C6 C7 174.03(17) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C4 C5 C6 C7 -176.73(18) . . . . ?
C1 C6 C7 N1 -6.3(3) . . . . ?
C5 C6 C7 N1 171.22(18) . . . . ?
N1 C8 C9 N2 -41.0(2) . . . . ?
N2 C10 C11 C16 7.7(3) . . . . ?
N2 C10 C11 C12 -177.27(19) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
C10 C11 C12 C13 -174.77(19) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C14 C15 O3 -178.62(18) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C12 C11 C16 O2 179.14(17) . . . . ?
C10 C11 C16 O2 -5.9(3) . . . . ?
C12 C11 C16 C15 -1.2(3) . . . . ?
C10 C11 C16 C15 173.72(17) . . . . ?
C14 C15 C16 O2 -179.16(17) . . . . ?
O3 C15 C16 O2 -0.6(2) . . . . ?
C14 C15 C16 C11 1.2(3) . . . . ?
O3 C15 C16 C11 179.69(16) . . . . ?
O3 C17 C18 O4 60.36(19) . . . . ?
O4 C19 C20 O5 64.1(2) . . . . ?
O5 C21 C22 O6 -60.50(19) . . . . ?
C11 C10 N2 C9 -170.42(18) . . . . ?
C11 C10 N2 Fe1 11.5(3) . . . . ?
C8 C9 N2 C10 -160.54(17) . . . . ?
C8 C9 N2 Fe1 17.68(19) . . . . ?
C6 C7 N1 C8 -176.43(17) . . . . ?
C6 C7 N1 Fe1 3.1(3) . . . . ?
C9 C8 N1 C7 -133.17(18) . . . . ?
C9 C8 N1 Fe1 47.19(17) . . . . ?
C6 C1 O1 Fe1 20.1(3) . . . . ?
C2 C1 O1 Fe1 -158.66(13) . . . . ?
C6 C1 O1 Ba1 -149.78(14) . . . . ?
C2 C1 O1 Ba1 31.4(2) . . . . ?
C11 C16 O2 Fe1 -17.4(3) . . . . ?
C15 C16 O2 Fe1 162.99(13) . . . . ?
C11 C16 O2 Ba1 152.74(14) . . . . ?
C15 C16 O2 Ba1 -26.9(2) . . . . ?
C14 C15 O3 C17 2.6(3) . . . . ?
C16 C15 O3 C17 -175.87(15) . . . . ?
C14 C15 O3 Ba1 -155.26(15) . . . . ?
C16 C15 O3 Ba1 26.3(2) . . . . ?
C18 C17 O3 C15 167.50(15) . . . . ?
C18 C17 O3 Ba1 -34.66(18) . . . . ?
C20 C19 O4 C18 85.7(2) . . . . ?
C20 C19 O4 Ba1 -47.97(18) . . . . ?
C17 C18 O4 C19 167.09(15) . . . . ?
C17 C18 O4 Ba1 -59.87(16) . . . . ?
C19 C20 O5 C21 176.48(15) . . . . ?
C19 C20 O5 Ba1 -46.57(17) . . . . ?
C22 C21 O5 C20 -175.08(15) . . . . ?
C22 C21 O5 Ba1 49.15(18) . . . . ?
C3 C2 O6 C22 -2.5(3) . . . . ?
C1 C2 O6 C22 175.67(15) . . . . ?
C3 C2 O6 Ba1 145.90(15) . . . . ?
C1 C2 O6 Ba1 -35.95(18) . . . . ?
C21 C22 O6 C2 -167.18(15) . . . . ?
C21 C22 O6 Ba1 45.19(18) . . . . ?
F5 C26 S1 O12 -59.89(17) . . . . ?
F4 C26 S1 O12 179.41(16) . . . . ?
F6 C26 S1 O12 60.11(17) . . . . ?
F5 C26 S1 O11 178.89(14) . . . . ?
F4 C26 S1 O11 58.18(17) . . . . ?
F6 C26 S1 O11 -61.11(16) . . . . ?
F5 C26 S1 O10 59.99(16) . . . . ?
F4 C26 S1 O10 -60.72(17) . . . . ?
F6 C26 S1 O10 179.99(14) . . . . ?
Ba1 O7 S2 O8 32.8(2) . . . . ?
Ba1 O7 S2 O9 -101.3(2) . . . . ?
Ba1 O7 S2 C25 145.84(19) . . . . ?
Ba1 O7 S2 Ba1 -34.1(3) . . . 2_666 ?
Ba1 O8 S2 O7 -126.59(9) 2_666 . . . ?
Ba1 O8 S2 O9 8.53(11) 2_666 . . . ?
Ba1 O8 S2 C25 121.15(8) 2_666 . . . ?
Ba1 O9 S2 O7 127.18(8) 2_666 . . . ?
Ba1 O9 S2 O8 -8.44(10) 2_666 . . . ?
Ba1 O9 S2 C25 -120.91(7) 2_666 . . . ?
F2 C25 S2 O7 59.54(17) . . . . ?
F3 C25 S2 O7 -179.81(16) . . . . ?
F1 C25 S2 O7 -60.05(17) . . . . ?
F2 C25 S2 O8 -179.05(14) . . . . ?
F3 C25 S2 O8 -58.40(17) . . . . ?
F1 C25 S2 O8 61.36(16) . . . . ?
F2 C25 S2 O9 -60.79(16) . . . . ?
F3 C25 S2 O9 59.86(17) . . . . ?
F1 C25 S2 O9 179.62(13) . . . . ?
F2 C25 S2 Ba1 -120.53(13) . . . 2_666 ?
F3 C25 S2 Ba1 0.12(19) . . . 2_666 ?
F1 C25 S2 Ba1 119.88(12) . . . 2_666 ?

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_jyy123
_database_code_depnum_ccdc_archive 'CCDC 1580341'
_audit_update_record             
;
2017-10-16 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H24 Cl F3 Fe K N2 O9 S'
_chemical_formula_weight         691.90

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'
Cl Cl 0.1484 0.1585 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.2530(13)
_cell_length_b                   17.652(2)
_cell_length_c                   13.5982(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.075(2)
_cell_angle_gamma                90
_cell_volume                     2701.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    128(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.47

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.139
_exptl_absorpt_coefficient_mu    0.965
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4835
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      128(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31457
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.890
_diffrn_reflns_theta_max         28.760
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6588
_reflns_number_gt                5410
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4 (XT)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0438P)²+1.3158P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6588
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
C16 C 0.40367(16) 0.58240(10) 0.22955(13) 0.0150(4) Uani 1 1 d . . . . .
C15 C 0.47881(17) 0.59085(11) 0.14711(14) 0.0172(4) Uani 1 1 d . . . . .
C14 C 0.43378(19) 0.58532(11) 0.05255(14) 0.0212(4) Uani 1 1 d . . . . .
H14 H 0.4845 0.5931 -0.0023 0.025 Uiso 1 1 calc R U . . .
C13 C 0.31350(19) 0.56826(12) 0.03761(15) 0.0250(4) Uani 1 1 d . . . . .
H13 H 0.2821 0.5667 -0.0272 0.030 Uiso 1 1 calc R U . . .
C12 C 0.24131(18) 0.55393(12) 0.11624(15) 0.0222(4) Uani 1 1 d . . . . .
H12 H 0.1610 0.5396 0.1054 0.027 Uiso 1 1 calc R U . . .
C11 C 0.28491(17) 0.56017(11) 0.21367(14) 0.0179(4) Uani 1 1 d . . . . .
C10 C 0.20839(16) 0.53767(11) 0.29351(14) 0.0182(4) Uani 1 1 d . . . . .
H10 H 0.1362 0.5126 0.2776 0.022 Uiso 1 1 calc R U . . .
C9 C 0.15128(17) 0.52365(12) 0.46270(15) 0.0223(4) Uani 1 1 d . . . . .
H9A H 0.0973 0.4838 0.4375 0.027 Uiso 1 1 calc R U . . .
H9B H 0.1026 0.5664 0.4871 0.027 Uiso 1 1 calc R U . . .
C8 C 0.22897(17) 0.49241(11) 0.54477(15) 0.0212(4) Uani 1 1 d . . . . .
H8A H 0.1822 0.4877 0.6061 0.025 Uiso 1 1 calc R U . . .
H8B H 0.2591 0.4416 0.5267 0.025 Uiso 1 1 calc R U . . .
C7 C 0.37703(18) 0.55092(11) 0.64573(14) 0.0196(4) Uani 1 1 d . . . . .
H7 H 0.3399 0.5245 0.6983 0.024 Uiso 1 1 calc R U . . .
C6 C 0.48219(18) 0.59417(11) 0.66851(14) 0.0186(4) Uani 1 1 d . . . . .
C5 C 0.51912(19) 0.59707(12) 0.76816(14) 0.0228(4) Uani 1 1 d . . . . .
H5 H 0.4715 0.5743 0.8177 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6228(2) 0.63243(12) 0.79347(15) 0.0260(5) Uani 1 1 d . . . . .
H4 H 0.6463 0.6344 0.8606 0.031 Uiso 1 1 calc R U . . .
C3 C 0.69462(19) 0.66556(12) 0.72193(15) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.7668 0.6896 0.7403 0.029 Uiso 1 1 calc R U . . .
C2 C 0.66068(17) 0.66340(11) 0.62411(14) 0.0189(4) Uani 1 1 d . . . . .
C1 C 0.55281(17) 0.62834(11) 0.59583(14) 0.0173(4) Uani 1 1 d . . . . .
C22 C 0.84755(18) 0.71141(13) 0.56878(16) 0.0257(5) Uani 1 1 d . . . . .
H22A H 0.8889 0.6664 0.5955 0.031 Uiso 1 1 calc R U . . .
H22B H 0.8520 0.7525 0.6182 0.031 Uiso 1 1 calc R U . . .
C21 C 0.90504(19) 0.73614(13) 0.47514(17) 0.0275(5) Uani 1 1 d . . . . .
H21A H 0.8633 0.7812 0.4489 0.033 Uiso 1 1 calc R U . . .
H21B H 0.9888 0.7503 0.4880 0.033 Uiso 1 1 calc R U . . .
C20 C 0.96878(19) 0.69640(14) 0.31949(18) 0.0311(5) Uani 1 1 d . . . . .
H20A H 1.0545 0.6970 0.3360 0.037 Uiso 1 1 calc R U . . .
H20B H 0.9460 0.7476 0.2966 0.037 Uiso 1 1 calc R U . . .
C19 C 0.94586(19) 0.64001(14) 0.24053(18) 0.0307(5) Uani 1 1 d . . . . .
H19A H 1.0014 0.6481 0.1852 0.037 Uiso 1 1 calc R U . . .
H19B H 0.9578 0.5881 0.2661 0.037 Uiso 1 1 calc R U . . .
C18 C 0.79946(19) 0.59975(14) 0.12913(16) 0.0292(5) Uani 1 1 d . . . . .
H18A H 0.8042 0.5466 0.1519 0.035 Uiso 1 1 calc R U . . .
H18B H 0.8580 0.6068 0.0756 0.035 Uiso 1 1 calc R U . . .
C17 C 0.67745(19) 0.61601(13) 0.09170(15) 0.0250(4) Uani 1 1 d . . . . .
H17A H 0.6719 0.6693 0.0694 0.030 Uiso 1 1 calc R U . . .
H17B H 0.6587 0.5825 0.0354 0.030 Uiso 1 1 calc R U . . .
C23 C 0.51478(18) 0.88317(12) 0.38615(15) 0.0225(4) Uani 1 1 d . . . . .
Cl1 Cl 0.28127(4) 0.72123(3) 0.44851(4) 0.02540(12) Uani 1 1 d . . . . .
F1 F 0.39681(11) 0.88585(8) 0.37461(10) 0.0307(3) Uani 1 1 d . . . . .
F2 F 0.53946(12) 0.82834(8) 0.45105(9) 0.0337(3) Uani 1 1 d . . . . .
F3 F 0.54677(12) 0.94885(8) 0.42748(10) 0.0325(3) Uani 1 1 d . . . . .
Fe1 Fe 0.37484(2) 0.61081(2) 0.43999(2) 0.01393(8) Uani 1 1 d . . . . .
K1 K 0.65578(4) 0.68485(2) 0.34469(3) 0.01935(10) Uani 1 1 d . . . . .
N2 N 0.23169(14) 0.54937(9) 0.38472(12) 0.0178(3) Uani 1 1 d . . . . .
N1 N 0.32922(14) 0.54515(9) 0.55975(12) 0.0172(3) Uani 1 1 d . . . . .
O1 O 0.52570(11) 0.62697(8) 0.50052(9) 0.0181(3) Uani 1 1 d . . . . .
O2 O 0.45112(11) 0.59326(8) 0.31807(9) 0.0168(3) Uani 1 1 d . . . . .
O3 O 0.59590(12) 0.60270(8) 0.17042(9) 0.0195(3) Uani 1 1 d . . . . .
O4 O 0.82591(13) 0.64931(9) 0.20776(11) 0.0272(3) Uani 1 1 d . . . . .
O5 O 0.90067(12) 0.67649(8) 0.40493(11) 0.0248(3) Uani 1 1 d . . . . .
O6 O 0.72526(12) 0.69338(8) 0.54783(10) 0.0212(3) Uani 1 1 d . . . . .
O7 O 0.54422(15) 0.79475(9) 0.23950(11) 0.0328(4) Uani 1 1 d . . . . .
O8 O 0.71377(14) 0.86547(11) 0.29981(12) 0.0384(4) Uani 1 1 d . . . . .
O9 O 0.55492(15) 0.93028(9) 0.21032(12) 0.0326(4) Uani 1 1 d . . . . .
S1 S 0.59109(4) 0.86696(3) 0.27026(4) 0.02239(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C16 O2 1.330(2) . ?
C16 C11 1.409(3) . ?
C16 C15 1.413(3) . ?
C15 O3 1.371(2) . ?
C15 C14 1.385(3) . ?
C14 C13 1.401(3) . ?
C14 H14 0.9500 . ?
C13 C12 1.367(3) . ?
C13 H13 0.9500 . ?
C12 C11 1.416(3) . ?
C12 H12 0.9500 . ?
C11 C10 1.442(3) . ?
C10 N2 1.284(2) . ?
C10 H10 0.9500 . ?
C9 N2 1.467(2) . ?
C9 C8 1.520(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 N1 1.477(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 N1 1.290(3) . ?
C7 C6 1.442(3) . ?
C7 H7 0.9500 . ?
C6 C1 1.405(3) . ?
C6 C5 1.418(3) . ?
C5 C4 1.367(3) . ?
C5 H5 0.9500 . ?
C4 C3 1.394(3) . ?
C4 H4 0.9500 . ?
C3 C2 1.384(3) . ?
C3 H3 0.9500 . ?
C2 O6 1.373(2) . ?
C2 C1 1.415(3) . ?
C1 O1 1.331(2) . ?
C22 O6 1.441(2) . ?
C22 C21 1.494(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21 O5 1.422(3) . ?
C21 K1 3.438(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 O5 1.436(3) . ?
C20 C19 1.486(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C19 O4 1.430(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 O4 1.413(3) . ?
C18 C17 1.492(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17 O3 1.430(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C23 F1 1.337(2) . ?
C23 F3 1.338(2) . ?
C23 F2 1.339(2) . ?
C23 S1 1.818(2) . ?
Cl1 Fe1 2.2185(6) . ?
F2 K1 3.1978(15) . ?
Fe1 O2 1.8935(13) . ?
Fe1 O1 1.9071(13) . ?
Fe1 N1 2.0642(16) . ?
Fe1 N2 2.0816(16) . ?
Fe1 K1 3.6596(6) . ?
K1 O7 2.7169(16) . ?
K1 O4 2.7451(15) . ?
K1 O1 2.7721(14) . ?
K1 O2 2.8367(14) . ?
K1 O3 2.8581(14) . ?
K1 O6 2.8738(14) . ?
K1 O5 2.8777(15) . ?
O7 S1 1.4413(17) . ?
O8 S1 1.4376(16) . ?
O9 S1 1.4417(16) . ?

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
O2 C16 C11 123.94(17) . . ?
O2 C16 C15 117.58(16) . . ?
C11 C16 C15 118.44(17) . . ?
O3 C15 C14 125.16(18) . . ?
O3 C15 C16 114.12(16) . . ?
C14 C15 C16 120.70(18) . . ?
C15 C14 C13 120.13(19) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C12 C13 C14 120.07(18) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C12 C11 120.78(18) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C16 C11 C12 119.49(18) . . ?
C16 C11 C10 121.90(17) . . ?
C12 C11 C10 118.44(17) . . ?
N2 C10 C11 124.15(17) . . ?
N2 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
N2 C9 C8 106.75(15) . . ?
N2 C9 H9A 110.4 . . ?
C8 C9 H9A 110.4 . . ?
N2 C9 H9B 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
N1 C8 C9 108.12(16) . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N1 C7 C6 125.29(18) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
C1 C6 C5 119.43(18) . . ?
C1 C6 C7 122.75(17) . . ?
C5 C6 C7 117.65(18) . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C4 C3 120.74(19) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C2 C3 C4 119.99(19) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
O6 C2 C3 124.73(18) . . ?
O6 C2 C1 114.69(16) . . ?
C3 C2 C1 120.58(19) . . ?
O1 C1 C6 123.23(17) . . ?
O1 C1 C2 117.89(17) . . ?
C6 C1 C2 118.83(17) . . ?
O6 C22 C21 108.10(16) . . ?
O6 C22 H22A 110.1 . . ?
C21 C22 H22A 110.1 . . ?
O6 C22 H22B 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
O5 C21 C22 109.95(17) . . ?
O5 C21 K1 55.33(9) . . ?
C22 C21 K1 90.51(11) . . ?
O5 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
K1 C21 H21A 68.9 . . ?
O5 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
K1 C21 H21B 158.9 . . ?
H21A C21 H21B 108.2 . . ?
O5 C20 C19 109.16(18) . . ?
O5 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
O5 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
O4 C19 C20 108.12(18) . . ?
O4 C19 H19A 110.1 . . ?
C20 C19 H19A 110.1 . . ?
O4 C19 H19B 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
O4 C18 C17 109.39(18) . . ?
O4 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
O4 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
O3 C17 C18 107.71(17) . . ?
O3 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O3 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
F1 C23 F3 106.57(17) . . ?
F1 C23 F2 107.94(17) . . ?
F3 C23 F2 107.10(16) . . ?
F1 C23 S1 111.95(14) . . ?
F3 C23 S1 111.92(14) . . ?
F2 C23 S1 111.09(14) . . ?
C23 F2 K1 111.05(12) . . ?
O2 Fe1 O1 89.89(6) . . ?
O2 Fe1 N1 135.43(6) . . ?
O1 Fe1 N1 88.03(6) . . ?
O2 Fe1 N2 87.14(6) . . ?
O1 Fe1 N2 157.18(6) . . ?
N1 Fe1 N2 78.41(6) . . ?
O2 Fe1 Cl1 113.91(5) . . ?
O1 Fe1 Cl1 105.56(5) . . ?
N1 Fe1 Cl1 109.49(5) . . ?
N2 Fe1 Cl1 96.29(5) . . ?
O2 Fe1 K1 49.88(4) . . ?
O1 Fe1 K1 47.97(4) . . ?
N1 Fe1 K1 134.08(5) . . ?
N2 Fe1 K1 136.61(5) . . ?
Cl1 Fe1 K1 96.604(18) . . ?
O7 K1 O4 97.37(5) . . ?
O7 K1 O1 114.93(5) . . ?
O4 K1 O1 143.49(5) . . ?
O7 K1 O2 88.01(5) . . ?
O4 K1 O2 110.49(4) . . ?
O1 K1 O2 57.18(4) . . ?
O7 K1 O3 79.48(4) . . ?
O4 K1 O3 59.03(4) . . ?
O1 K1 O3 108.82(4) . . ?
O2 K1 O3 54.16(4) . . ?
O7 K1 O6 126.41(5) . . ?
O4 K1 O6 118.35(4) . . ?
O1 K1 O6 55.10(4) . . ?
O2 K1 O6 111.86(4) . . ?
O3 K1 O6 152.52(4) . . ?
O7 K1 O5 128.91(5) . . ?
O4 K1 O5 60.85(4) . . ?
O1 K1 O5 105.66(4) . . ?
O2 K1 O5 141.64(4) . . ?
O3 K1 O5 115.76(4) . . ?
O6 K1 O5 57.99(4) . . ?
O7 K1 F2 58.90(4) . . ?
O4 K1 F2 140.72(4) . . ?
O1 K1 F2 74.30(4) . . ?
O2 K1 F2 100.16(4) . . ?
O3 K1 F2 132.90(4) . . ?
O6 K1 F2 68.58(4) . . ?
O5 K1 F2 107.71(4) . . ?
C10 N2 C9 121.54(16) . . ?
C10 N2 Fe1 126.12(13) . . ?
C9 N2 Fe1 112.22(12) . . ?
C7 N1 C8 119.49(17) . . ?
C7 N1 Fe1 124.52(14) . . ?
C8 N1 Fe1 115.85(12) . . ?
C1 O1 Fe1 128.72(12) . . ?
C1 O1 K1 128.09(12) . . ?
Fe1 O1 K1 101.30(5) . . ?
C16 O2 Fe1 129.35(12) . . ?
C16 O2 K1 121.50(11) . . ?
Fe1 O2 K1 99.43(5) . . ?
C15 O3 C17 118.00(15) . . ?
C15 O3 K1 119.65(11) . . ?
C17 O3 K1 112.73(11) . . ?
C18 O4 C19 111.25(16) . . ?
C18 O4 K1 120.56(12) . . ?
C19 O4 K1 118.27(13) . . ?
C21 O5 C20 110.11(16) . . ?
C21 O5 K1 100.68(11) . . ?
C20 O5 K1 105.60(12) . . ?
C2 O6 C22 116.23(15) . . ?
C2 O6 K1 124.21(11) . . ?
C22 O6 K1 117.40(12) . . ?
S1 O7 K1 108.06(8) . . ?
S1 O8 K1 83.09(8) . . ?
O8 S1 O7 114.57(11) . . ?
O8 S1 O9 116.26(11) . . ?
O7 S1 O9 114.75(10) . . ?
O8 S1 C23 102.42(9) . . ?
O7 S1 C23 102.57(10) . . ?
O9 S1 C23 103.57(10) . . ?
O8 S1 K1 72.45(8) . . ?
O7 S1 K1 48.52(6) . . ?
O9 S1 K1 161.48(7) . . ?
C23 S1 K1 89.54(7) . . ?

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
O2 C16 C15 O3 5.7(2) . . . . ?
C11 C16 C15 O3 -171.80(16) . . . . ?
O2 C16 C15 C14 -175.72(18) . . . . ?
C11 C16 C15 C14 6.8(3) . . . . ?
O3 C15 C14 C13 175.89(19) . . . . ?
C16 C15 C14 C13 -2.5(3) . . . . ?
C15 C14 C13 C12 -2.7(3) . . . . ?
C14 C13 C12 C11 3.5(3) . . . . ?
O2 C16 C11 C12 176.75(18) . . . . ?
C15 C16 C11 C12 -5.9(3) . . . . ?
O2 C16 C11 C10 -8.2(3) . . . . ?
C15 C16 C11 C10 169.11(18) . . . . ?
C13 C12 C11 C16 0.8(3) . . . . ?
C13 C12 C11 C10 -174.33(19) . . . . ?
C16 C11 C10 N2 14.0(3) . . . . ?
C12 C11 C10 N2 -170.95(19) . . . . ?
N2 C9 C8 N1 43.8(2) . . . . ?
N1 C7 C6 C1 -7.6(3) . . . . ?
N1 C7 C6 C5 177.06(19) . . . . ?
C1 C6 C5 C4 -0.4(3) . . . . ?
C7 C6 C5 C4 175.16(18) . . . . ?
C6 C5 C4 C3 -0.6(3) . . . . ?
C5 C4 C3 C2 0.5(3) . . . . ?
C4 C3 C2 O6 -179.18(18) . . . . ?
C4 C3 C2 C1 0.6(3) . . . . ?
C5 C6 C1 O1 178.72(18) . . . . ?
C7 C6 C1 O1 3.4(3) . . . . ?
C5 C6 C1 C2 1.4(3) . . . . ?
C7 C6 C1 C2 -173.88(18) . . . . ?
O6 C2 C1 O1 0.8(3) . . . . ?
C3 C2 C1 O1 -178.99(17) . . . . ?
O6 C2 C1 C6 178.27(17) . . . . ?
C3 C2 C1 C6 -1.5(3) . . . . ?
O6 C22 C21 O5 -60.9(2) . . . . ?
O6 C22 C21 K1 -7.91(15) . . . . ?
O5 C20 C19 O4 68.7(2) . . . . ?
O4 C18 C17 O3 -61.3(2) . . . . ?
F1 C23 F2 K1 107.78(14) . . . . ?
F3 C23 F2 K1 -137.81(12) . . . . ?
S1 C23 F2 K1 -15.30(15) . . . . ?
C11 C10 N2 C9 -178.70(18) . . . . ?
C11 C10 N2 Fe1 5.7(3) . . . . ?
C8 C9 N2 C10 139.06(19) . . . . ?
C8 C9 N2 Fe1 -44.80(18) . . . . ?
C6 C7 N1 C8 173.51(18) . . . . ?
C6 C7 N1 Fe1 -11.1(3) . . . . ?
C9 C8 N1 C7 150.79(18) . . . . ?
C9 C8 N1 Fe1 -25.02(19) . . . . ?
C6 C1 O1 Fe1 21.5(3) . . . . ?
C2 C1 O1 Fe1 -161.18(13) . . . . ?
C6 C1 O1 K1 -177.18(13) . . . . ?
C2 C1 O1 K1 0.2(2) . . . . ?
C11 C16 O2 Fe1 -19.4(3) . . . . ?
C15 C16 O2 Fe1 163.25(13) . . . . ?
C11 C16 O2 K1 -158.06(14) . . . . ?
C15 C16 O2 K1 24.6(2) . . . . ?
O1 Fe1 O2 C16 -174.29(16) . . . . ?
N1 Fe1 O2 C16 98.63(16) . . . . ?
N2 Fe1 O2 C16 28.34(16) . . . . ?
Cl1 Fe1 O2 C16 -67.28(16) . . . . ?
K1 Fe1 O2 C16 -145.21(18) . . . . ?
O1 Fe1 O2 K1 -29.08(5) . . . . ?
N1 Fe1 O2 K1 -116.17(8) . . . . ?
N2 Fe1 O2 K1 173.55(6) . . . . ?
Cl1 Fe1 O2 K1 77.93(5) . . . . ?
C14 C15 O3 C17 4.9(3) . . . . ?
C16 C15 O3 C17 -176.66(17) . . . . ?
C14 C15 O3 K1 148.58(16) . . . . ?
C16 C15 O3 K1 -32.9(2) . . . . ?
C18 C17 O3 C15 -160.08(17) . . . . ?
C18 C17 O3 K1 53.81(19) . . . . ?
C17 C18 O4 C19 -175.11(18) . . . . ?
C17 C18 O4 K1 39.8(2) . . . . ?
C20 C19 O4 C18 177.20(19) . . . . ?
C20 C19 O4 K1 -36.8(2) . . . . ?
C22 C21 O5 C20 -172.72(17) . . . . ?
K1 C21 O5 C20 111.13(15) . . . . ?
C22 C21 O5 K1 76.14(17) . . . . ?
C19 C20 O5 C21 -170.06(18) . . . . ?
C19 C20 O5 K1 -62.17(19) . . . . ?
C3 C2 O6 C22 15.5(3) . . . . ?
C1 C2 O6 C22 -164.26(17) . . . . ?
C3 C2 O6 K1 178.37(15) . . . . ?
C1 C2 O6 K1 -1.4(2) . . . . ?
C21 C22 O6 C2 174.75(17) . . . . ?
C21 C22 O6 K1 10.7(2) . . . . ?
K1 O8 S1 O7 -24.71(9) . . . . ?
K1 O8 S1 O9 -162.36(8) . . . . ?
K1 O8 S1 C23 85.52(8) . . . . ?
K1 O7 S1 O8 32.15(12) . . . . ?
K1 O7 S1 O9 170.44(8) . . . . ?
K1 O7 S1 C23 -77.99(10) . . . . ?
F1 C23 S1 O8 -179.46(15) . . . . ?
F3 C23 S1 O8 60.96(16) . . . . ?
F2 C23 S1 O8 -58.71(17) . . . . ?
F1 C23 S1 O7 -60.42(16) . . . . ?
F3 C23 S1 O7 180.00(14) . . . . ?
F2 C23 S1 O7 60.33(16) . . . . ?
F1 C23 S1 O9 59.26(16) . . . . ?
F3 C23 S1 O9 -60.32(16) . . . . ?
F2 C23 S1 O9 -179.99(14) . . . . ?
F1 C23 S1 K1 -107.54(14) . . . . ?
F3 C23 S1 K1 132.88(13) . . . . ?
F2 C23 S1 K1 13.21(13) . . . . ?

_refine_diff_density_max         0.455
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_jyy127
_database_code_depnum_ccdc_archive 'CCDC 1580343'
_audit_update_record             
;
2017-10-16 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H27 Ba F6 Fe N3 O12.50 S2'
_chemical_formula_weight         952.81

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

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

_cell_length_a                   9.5075(4)
_cell_length_b                   27.3543(12)
_cell_length_c                   28.8412(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7500.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.44

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             3776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    1.631
_shelx_estimated_absorpt_T_min   0.654
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4943
_exptl_absorpt_correction_T_max  0.6566
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
93591 Corrected reflections written to file jyy127s.hkl 
Estimated minimum and maximum transmission:  0.4943  0.6566 
The ratio (0.7528) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2000 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89405
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.489
_diffrn_reflns_theta_max         29.033
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9791
_reflns_number_gt                7734
_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 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
An orange crystal of approximate dimensions 0.098 x 0.190 x 0.284 mm was 
mounted on a glass fiber and transferred to a Bruker SMART APEX II 
diffractometer. The APEX2 program package was used to determine the 
unit-cell parameters and for data collection (20 sec/frame scan time for 
a sphere of diffraction data).  The raw frame data was processed using 
SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program.  The diffraction 
symmetry was mmm and the systematic absences were consistent with the 
orthorhombic space groups Pbcm and Pca21.  It was later determined that 
space group Pbcm was correct.

The structure was solved by dual space methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering factors 
for neutral atoms were used throughout the analysis.Hydrogen atoms were 
included using a riding model.  The complex was polymeric.

Least-squares analysis yielded wR2 = 0.1950 and Goof = 1.025 for 439 variables 
refined against 9791 data (0.73 Å), R1 = 0.0680 for those 7734 data 
with I > 2.0sigma(I).

There were several high residuals present in the final difference-Fourier map.  
It was not possible to determine the nature of the residuals although it was 
probable that diethylether and/or acetonitrile solvent was present.  The 
SQUEEZE routine in the PLATON program package was used to account for 
the electrons in the solvent accessible voids.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0973P)²+56.8214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9791
_refine_ls_number_parameters     439
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1950
_refine_ls_wR_factor_gt          0.1813
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000


# start Validation Reply Form
_vrf_PLAT975_jyy127              
;
PROBLEM: Check Calcd Residual Density  0.68A From     O13       3.25 eA-3  
RESPONSE: ...High residual density is due to poorly defined triflate.
;
_vrf_PLAT213_jyy127              
;
PROBLEM: Atom C6              has ADP max/min Ratio .....        4.7 prolat
RESPONSE: ...High ratio is due to poor quality data.
;
_vrf_PLAT230_jyy127              
;
PROBLEM: Hirshfeld Test Diff for    C6     --  C7      ..       14.2 s.u.  
RESPONSE: ...High value is due to poor quality data.
;
# end Validation Reply Form 

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
Ba1 Ba 0.67311(3) 0.41891(2) 0.55726(2) 0.02578(12) Uani 1 1 d . . . . .
Fe1 Fe 0.64597(10) 0.30856(3) 0.47886(4) 0.0372(2) Uani 1 1 d . . . . .
S1 S 0.56136(15) 0.48408(5) 0.43690(4) 0.0269(3) Uani 1 1 d . . . . .
F1 F 0.5754(6) 0.40813(14) 0.38266(15) 0.0587(12) Uani 1 1 d . . . . .
F2 F 0.7527(5) 0.45597(17) 0.37740(15) 0.0561(11) Uani 1 1 d . . . . .
F3 F 0.5564(5) 0.47650(15) 0.34636(12) 0.0514(11) Uani 1 1 d . . . . .
O1 O 0.5333(4) 0.34067(15) 0.5260(2) 0.0465(12) Uani 1 1 d . . . . .
O2 O 0.7841(4) 0.35875(13) 0.48934(14) 0.0275(8) Uani 1 1 d . . . . .
O3 O 0.9579(4) 0.41922(15) 0.52857(17) 0.0379(10) Uani 1 1 d . . . . .
O4 O 0.8719(6) 0.47333(19) 0.60385(18) 0.0514(13) Uani 1 1 d . . . . .
O5 O 0.6345(7) 0.4333(2) 0.65165(17) 0.0676(18) Uani 1 1 d . . . . .
O6 O 0.4608(6) 0.36342(18) 0.6086(2) 0.068(2) Uani 1 1 d . . . . .
O7 O 0.6918(8) 0.2500 0.5000 0.0491(18) Uani 1 2 d S T P . .
O8 O 0.6385(6) 0.45697(19) 0.47090(15) 0.0509(13) Uani 1 1 d . . . . .
O9 O 0.6040(4) 0.53462(14) 0.43159(15) 0.0330(9) Uani 1 1 d . . . . .
O10 O 0.4104(5) 0.47857(15) 0.43795(15) 0.0358(9) Uani 1 1 d . . . . .
N1 N 0.4558(8) 0.3005(3) 0.4415(3) 0.073(3) Uani 1 1 d . . . . .
N2 N 0.7180(9) 0.3065(2) 0.4099(2) 0.0585(19) Uani 1 1 d . . . . .
N3 N 0.8067(8) 0.3440(3) 0.6163(3) 0.074(2) Uani 1 1 d . . . . .
C1 C 0.3984(4) 0.33180(16) 0.5357(2) 0.061(3) Uani 1 1 d G . . . .
C2 C 0.3561(5) 0.34387(18) 0.5804(2) 0.073(3) Uani 1 1 d G . . . .
C3 C 0.2170(6) 0.3370(2) 0.5938(2) 0.106(5) Uani 1 1 d G . . . .
H3A H 0.1882 0.3452 0.6243 0.127 Uiso 1 1 calc R U . . .
C4 C 0.1203(4) 0.3180(2) 0.5624(3) 0.101(5) Uani 1 1 d G . . . .
H4A H 0.0252 0.3133 0.5716 0.122 Uiso 1 1 calc R U . . .
C5 C 0.1625(4) 0.30591(19) 0.5177(3) 0.100(5) Uani 1 1 d G . . . .
H5A H 0.0964 0.2929 0.4963 0.120 Uiso 1 1 calc R U . . .
C6 C 0.3016(5) 0.31282(17) 0.5044(2) 0.092(5) Uani 1 1 d G . . . .
C7 C 0.3370(10) 0.2998(3) 0.4552(4) 0.070(3) Uani 1 1 d . . . . .
H7A H 0.2637 0.2909 0.4345 0.084 Uiso 1 1 calc R U . . .
C8 C 0.4705(14) 0.2919(4) 0.3918(4) 0.098(4) Uani 1 1 d . . . . .
H8A H 0.4029 0.2666 0.3815 0.118 Uiso 1 1 calc R U . . .
H8B H 0.4512 0.3224 0.3745 0.118 Uiso 1 1 calc R U . . .
C9 C 0.6107(16) 0.2761(4) 0.3835(4) 0.121(6) Uani 1 1 d . . . . .
H9A H 0.6308 0.2783 0.3499 0.145 Uiso 1 1 calc R U . . .
H9B H 0.6199 0.2414 0.3928 0.145 Uiso 1 1 calc R U . . .
C10 C 0.8301(10) 0.3252(3) 0.3937(3) 0.056(2) Uani 1 1 d . . . . .
H10A H 0.8520 0.3190 0.3621 0.067 Uiso 1 1 calc R U . . .
C11 C 0.9237(9) 0.3542(3) 0.4192(2) 0.0480(17) Uani 1 1 d . . . . .
C12 C 1.0531(12) 0.3699(4) 0.3969(3) 0.078(3) Uani 1 1 d . . . . .
H12A H 1.0738 0.3590 0.3664 0.094 Uiso 1 1 calc R U . . .
C13 C 1.1460(11) 0.4004(4) 0.4192(4) 0.082(4) Uani 1 1 d . . . . .
H13A H 1.2317 0.4095 0.4046 0.098 Uiso 1 1 calc R U . . .
C14 C 1.1143(8) 0.4174(3) 0.4621(4) 0.064(3) Uani 1 1 d . . . . .
H14A H 1.1774 0.4394 0.4768 0.077 Uiso 1 1 calc R U . . .
C15 C 0.9935(6) 0.4037(2) 0.4850(3) 0.0394(15) Uani 1 1 d . . . . .
C16 C 0.8968(6) 0.3713(2) 0.4642(2) 0.0332(12) Uani 1 1 d . . . . .
C17 C 1.0582(7) 0.4480(3) 0.5551(3) 0.057(2) Uani 1 1 d . . . . .
H17A H 1.0665 0.4811 0.5415 0.068 Uiso 1 1 calc R U . . .
H17B H 1.1519 0.4323 0.5541 0.068 Uiso 1 1 calc R U . . .
C18 C 1.0083(8) 0.4516(3) 0.6042(3) 0.059(2) Uani 1 1 d . . . . .
H18A H 1.0038 0.4186 0.6183 0.071 Uiso 1 1 calc R U . . .
H18B H 1.0740 0.4718 0.6226 0.071 Uiso 1 1 calc R U . . .
C19 C 0.8234(11) 0.4900(4) 0.6490(3) 0.074(3) Uani 1 1 d . . . . .
H19A H 0.7568 0.5174 0.6446 0.089 Uiso 1 1 calc R U . . .
H19B H 0.9049 0.5026 0.6668 0.089 Uiso 1 1 calc R U . . .
C20 C 0.7524(13) 0.4506(4) 0.6769(3) 0.080(3) Uani 1 1 d . . . . .
H20A H 0.8189 0.4234 0.6827 0.096 Uiso 1 1 calc R U . . .
H20B H 0.7216 0.4638 0.7072 0.096 Uiso 1 1 calc R U . . .
C21 C 0.5395(14) 0.3981(4) 0.6763(3) 0.087(4) Uani 1 1 d . . . . .
H21A H 0.5939 0.3683 0.6840 0.104 Uiso 1 1 calc R U . . .
H21B H 0.5091 0.4131 0.7059 0.104 Uiso 1 1 calc R U . . .
C22 C 0.4179(10) 0.3842(4) 0.6508(3) 0.072(3) Uani 1 1 d . . . . .
H22A H 0.3621 0.3602 0.6687 0.086 Uiso 1 1 calc R U . . .
H22B H 0.3582 0.4132 0.6448 0.086 Uiso 1 1 calc R U . . .
C23 C 0.8512(13) 0.3212(4) 0.6468(4) 0.086(3) Uani 1 1 d . . . . .
C24 C 0.904(2) 0.2911(5) 0.6807(6) 0.166(9) Uani 1 1 d . . . . .
H24A H 0.8263 0.2754 0.6974 0.250 Uiso 1 1 calc R U . . .
H24B H 0.9603 0.3104 0.7026 0.250 Uiso 1 1 calc R U . . .
H24C H 0.9636 0.2659 0.6665 0.250 Uiso 1 1 calc R U . . .
C25 C 0.6137(7) 0.4549(2) 0.3825(2) 0.0356(13) Uani 1 1 d . . . . .
S2 S 1.1317(3) 0.39234(11) 0.7500 0.0527(6) Uani 1 2 d DS T P . .
O11 O 1.2759(10) 0.3738(4) 0.7500 0.073(3) Uani 1 2 d DS T P . .
O12 O 1.0606(9) 0.3824(3) 0.7072(3) 0.108(3) Uani 1 1 d D . . . .
C26 C 1.1555(13) 0.4580(4) 0.7500 0.054(3) Uani 1 2 d DS T P . .
F4 F 1.2208(8) 0.4728(2) 0.7873(2) 0.096(2) Uani 1 1 d D . . . .
F5 F 1.0283(10) 0.4799(3) 0.7500 0.081(2) Uani 1 2 d DS T P . .
S3 S 0.9469(14) 0.3248(4) 0.2500 0.208(3) Uiso 1 2 d DS . P . .
O13 O 0.784(2) 0.3198(9) 0.2500 0.208(3) Uiso 1 2 d DS . P . .
O14 O 1.0366(17) 0.3164(6) 0.2908(5) 0.208(3) Uiso 1 1 d D . . . .
C27 C 0.946(3) 0.3922(8) 0.2500 0.208(3) Uiso 1 2 d DS . P . .
F6 F 0.8748(15) 0.4055(5) 0.2873(5) 0.208(3) Uiso 1 1 d D . . . .
F7 F 1.073(2) 0.4127(7) 0.2500 0.208(3) Uiso 1 2 d DS . 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
Ba1 O1 2.676(5) . ?
Ba1 O8 2.720(4) . ?
Ba1 O4 2.756(5) . ?
Ba1 O2 2.767(4) . ?
Ba1 O5 2.775(5) . ?
Ba1 O3 2.831(4) . ?
Ba1 O10 2.918(4) 5_666 ?
Ba1 O6 2.927(5) . ?
Ba1 O9 2.943(4) 5_666 ?
Ba1 N3 2.951(7) . ?
Ba1 S1 3.4700(13) 5_666 ?
Ba1 Fe1 3.7801(10) . ?
Fe1 O7 1.769(2) . ?
Fe1 O2 1.924(4) . ?
Fe1 O1 1.941(5) . ?
Fe1 N2 2.104(8) . ?
Fe1 N1 2.116(7) . ?
S1 O8 1.431(4) . ?
S1 O10 1.443(5) . ?
S1 O9 1.449(4) . ?
S1 C25 1.830(6) . ?
S1 Ba1 3.4699(13) 5_666 ?
F1 C25 1.329(7) . ?
F2 C25 1.330(8) . ?
F3 C25 1.316(7) . ?
O1 C1 1.335(5) . ?
O2 C16 1.338(7) . ?
O3 C15 1.368(8) . ?
O3 C17 1.454(8) . ?
O4 C18 1.427(9) . ?
O4 C19 1.455(10) . ?
O5 C20 1.418(13) . ?
O5 C21 1.499(12) . ?
O6 C2 1.393(9) . ?
O6 C22 1.404(11) . ?
O7 Fe1 1.769(2) 4_556 ?
O9 Ba1 2.943(4) 5_666 ?
O10 Ba1 2.918(4) 5_666 ?
N1 C7 1.196(12) . ?
N1 C8 1.459(15) . ?
N2 C10 1.271(11) . ?
N2 C9 1.521(13) . ?
N3 C23 1.161(13) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.501(13) . ?
C8 C9 1.422(19) . ?
C10 C11 1.401(12) . ?
C11 C16 1.404(9) . ?
C11 C12 1.453(12) . ?
C12 C13 1.374(17) . ?
C13 C14 1.356(16) . ?
C14 C15 1.378(8) . ?
C15 C16 1.411(9) . ?
C17 C18 1.496(12) . ?
C19 C20 1.505(16) . ?
C21 C22 1.423(16) . ?
C23 C24 1.374(16) . ?
S2 O12 1.433(7) 6_557 ?
S2 O12 1.433(7) . ?
S2 O11 1.462(9) . ?
S2 C26 1.810(12) . ?
C26 F4 1.306(9) . ?
C26 F4 1.306(9) 6_557 ?
C26 F5 1.350(13) . ?
S3 O14 1.472(13) . ?
S3 O14 1.472(13) 6_556 ?
S3 O13 1.554(16) . ?
S3 C27 1.84(2) . ?
C27 F6 1.324(15) . ?
C27 F6 1.324(15) 6_556 ?
C27 F7 1.33(2) . ?

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 Ba1 O8 86.40(17) . . ?
O1 Ba1 O4 159.58(15) . . ?
O8 Ba1 O4 108.83(18) . . ?
O1 Ba1 O2 58.35(13) . . ?
O8 Ba1 O2 68.01(12) . . ?
O4 Ba1 O2 113.89(14) . . ?
O1 Ba1 O5 112.2(2) . . ?
O8 Ba1 O5 145.92(15) . . ?
O4 Ba1 O5 62.3(2) . . ?
O2 Ba1 O5 146.00(14) . . ?
O1 Ba1 O3 112.27(13) . . ?
O8 Ba1 O3 81.20(15) . . ?
O4 Ba1 O3 59.00(15) . . ?
O2 Ba1 O3 55.27(12) . . ?
O5 Ba1 O3 114.39(18) . . ?
O1 Ba1 O10 130.49(13) . 5_666 ?
O8 Ba1 O10 69.05(13) . 5_666 ?
O4 Ba1 O10 69.16(13) . 5_666 ?
O2 Ba1 O10 135.14(11) . 5_666 ?
O5 Ba1 O10 77.37(14) . 5_666 ?
O3 Ba1 O10 105.74(12) . 5_666 ?
O1 Ba1 O6 54.08(17) . . ?
O8 Ba1 O6 125.3(2) . . ?
O4 Ba1 O6 120.4(2) . . ?
O2 Ba1 O6 108.21(13) . . ?
O5 Ba1 O6 59.1(2) . . ?
O3 Ba1 O6 143.97(13) . . ?
O10 Ba1 O6 106.66(12) 5_666 . ?
O1 Ba1 O9 86.42(12) . 5_666 ?
O8 Ba1 O9 80.00(14) . 5_666 ?
O4 Ba1 O9 109.10(13) . 5_666 ?
O2 Ba1 O9 132.50(12) . 5_666 ?
O5 Ba1 O9 73.32(15) . 5_666 ?
O3 Ba1 O9 152.47(12) . 5_666 ?
O10 Ba1 O9 48.40(11) 5_666 5_666 ?
O6 Ba1 O9 63.35(13) . 5_666 ?
O1 Ba1 N3 81.5(2) . . ?
O8 Ba1 N3 147.79(19) . . ?
O4 Ba1 N3 78.4(2) . . ?
O2 Ba1 N3 80.28(19) . . ?
O5 Ba1 N3 65.8(2) . . ?
O3 Ba1 N3 76.06(18) . . ?
O10 Ba1 N3 139.2(2) 5_666 . ?
O6 Ba1 N3 69.21(19) . . ?
O9 Ba1 N3 128.48(17) 5_666 . ?
O1 Ba1 S1 107.99(10) . 5_666 ?
O8 Ba1 S1 70.97(10) . 5_666 ?
O4 Ba1 S1 90.21(10) . 5_666 ?
O2 Ba1 S1 137.23(8) . 5_666 ?
O5 Ba1 S1 76.05(11) . 5_666 ?
O3 Ba1 S1 128.78(9) . 5_666 ?
O10 Ba1 S1 24.19(9) 5_666 5_666 ?
O6 Ba1 S1 85.93(9) . 5_666 ?
O9 Ba1 S1 24.38(8) 5_666 5_666 ?
N3 Ba1 S1 141.22(16) . 5_666 ?
O1 Ba1 Fe1 29.06(10) . . ?
O8 Ba1 Fe1 75.50(11) . . ?
O4 Ba1 Fe1 140.34(11) . . ?
O2 Ba1 Fe1 29.29(8) . . ?
O5 Ba1 Fe1 133.70(15) . . ?
O3 Ba1 Fe1 83.85(9) . . ?
O10 Ba1 Fe1 141.00(9) 5_666 . ?
O6 Ba1 Fe1 80.88(12) . . ?
O9 Ba1 Fe1 110.44(8) 5_666 . ?
N3 Ba1 Fe1 79.62(19) . . ?
S1 Ba1 Fe1 126.58(3) 5_666 . ?
O7 Fe1 O2 115.1(2) . . ?
O7 Fe1 O1 107.74(19) . . ?
O2 Fe1 O1 86.78(17) . . ?
O7 Fe1 N2 102.81(18) . . ?
O2 Fe1 N2 86.9(2) . . ?
O1 Fe1 N2 148.6(2) . . ?
O7 Fe1 N1 106.9(3) . . ?
O2 Fe1 N1 137.5(2) . . ?
O1 Fe1 N1 86.1(3) . . ?
N2 Fe1 N1 78.1(3) . . ?
O7 Fe1 Ba1 120.01(7) . . ?
O2 Fe1 Ba1 44.73(11) . . ?
O1 Fe1 Ba1 42.05(13) . . ?
N2 Fe1 Ba1 124.35(19) . . ?
N1 Fe1 Ba1 116.5(2) . . ?
O8 S1 O10 116.2(3) . . ?
O8 S1 O9 115.1(3) . . ?
O10 S1 O9 112.3(2) . . ?
O8 S1 C25 102.8(3) . . ?
O10 S1 C25 104.1(3) . . ?
O9 S1 C25 104.5(3) . . ?
O8 S1 Ba1 133.79(19) . 5_666 ?
O10 S1 Ba1 55.94(17) . 5_666 ?
O9 S1 Ba1 56.99(17) . 5_666 ?
C25 S1 Ba1 123.39(19) . 5_666 ?
C1 O1 Fe1 126.5(4) . . ?
C1 O1 Ba1 123.5(4) . . ?
Fe1 O1 Ba1 108.89(17) . . ?
C16 O2 Fe1 130.1(4) . . ?
C16 O2 Ba1 122.5(3) . . ?
Fe1 O2 Ba1 105.98(15) . . ?
C15 O3 C17 119.2(5) . . ?
C15 O3 Ba1 120.3(3) . . ?
C17 O3 Ba1 118.4(4) . . ?
C18 O4 C19 114.4(6) . . ?
C18 O4 Ba1 113.6(4) . . ?
C19 O4 Ba1 112.9(5) . . ?
C20 O5 C21 116.5(7) . . ?
C20 O5 Ba1 116.5(5) . . ?
C21 O5 Ba1 117.1(6) . . ?
C2 O6 C22 117.0(7) . . ?
C2 O6 Ba1 113.4(4) . . ?
C22 O6 Ba1 115.4(6) . . ?
Fe1 O7 Fe1 151.5(5) 4_556 . ?
S1 O8 Ba1 152.6(3) . . ?
S1 O9 Ba1 98.6(2) . 5_666 ?
S1 O10 Ba1 99.9(2) . 5_666 ?
C7 N1 C8 114.3(9) . . ?
C7 N1 Fe1 129.9(9) . . ?
C8 N1 Fe1 115.8(7) . . ?
C10 N2 C9 126.7(9) . . ?
C10 N2 Fe1 127.6(6) . . ?
C9 N2 Fe1 105.6(8) . . ?
C23 N3 Ba1 165.7(9) . . ?
O1 C1 C2 115.4(5) . . ?
O1 C1 C6 124.6(5) . . ?
C2 C1 C6 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 O6 124.8(4) . . ?
C1 C2 O6 115.2(4) . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 116.3(5) . . ?
C1 C6 C7 123.7(5) . . ?
N1 C7 C6 121.3(9) . . ?
C9 C8 N1 107.8(8) . . ?
C8 C9 N2 112.2(8) . . ?
N2 C10 C11 124.5(7) . . ?
C10 C11 C16 123.9(7) . . ?
C10 C11 C12 118.2(8) . . ?
C16 C11 C12 117.7(8) . . ?
C13 C12 C11 121.1(8) . . ?
C14 C13 C12 119.5(8) . . ?
C13 C14 C15 122.0(10) . . ?
O3 C15 C14 124.2(7) . . ?
O3 C15 C16 115.1(5) . . ?
C14 C15 C16 120.6(8) . . ?
O2 C16 C11 124.2(6) . . ?
O2 C16 C15 116.9(5) . . ?
C11 C16 C15 118.9(6) . . ?
O3 C17 C18 108.9(6) . . ?
O4 C18 C17 108.0(6) . . ?
O4 C19 C20 113.3(7) . . ?
O5 C20 C19 108.7(6) . . ?
C22 C21 O5 114.5(7) . . ?
O6 C22 C21 108.7(7) . . ?
N3 C23 C24 175.6(14) . . ?
F3 C25 F1 108.8(6) . . ?
F3 C25 F2 108.3(5) . . ?
F1 C25 F2 107.1(5) . . ?
F3 C25 S1 111.7(4) . . ?
F1 C25 S1 110.0(4) . . ?
F2 C25 S1 110.8(4) . . ?
O12 S2 O12 118.8(9) 6_557 . ?
O12 S2 O11 112.1(4) 6_557 . ?
O12 S2 O11 112.1(4) . . ?
O12 S2 C26 104.4(4) 6_557 . ?
O12 S2 C26 104.4(4) . . ?
O11 S2 C26 103.1(6) . . ?
F4 C26 F4 110.9(12) . 6_557 ?
F4 C26 F5 106.8(7) . . ?
F4 C26 F5 106.8(7) 6_557 . ?
F4 C26 S2 111.5(6) . . ?
F4 C26 S2 111.5(6) 6_557 . ?
F5 C26 S2 109.2(9) . . ?
O14 S3 O14 106.3(16) . 6_556 ?
O14 S3 O13 124.3(9) . . ?
O14 S3 O13 124.3(9) 6_556 . ?
O14 S3 C27 99.0(10) . . ?
O14 S3 C27 99.0(10) 6_556 . ?
O13 S3 C27 94.9(12) . . ?
F6 C27 F6 109(2) . 6_556 ?
F6 C27 F7 110.4(14) . . ?
F6 C27 F7 110.4(14) 6_556 . ?
F6 C27 S3 106.0(12) . . ?
F6 C27 S3 106.0(12) 6_556 . ?
F7 C27 S3 114.8(19) . . ?

_refine_diff_density_max         3.301
_refine_diff_density_min         -2.011
_refine_diff_density_rms         0.174



