#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:05:47 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/88/1548887.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1548887
loop_
_publ_author_name
'Chantarojsiri, Teera'
'Ziller, Joseph W.'
'Yang, Jenny Y.'
_publ_section_title
;
 Incorporation of redox-inactive cations promotes iron catalyzed aerobic
 C-H oxidation at mild potentials.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              2567
_journal_page_last               2574
_journal_paper_doi               10.1039/c7sc04486k
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C26 H27 Ba F6 Fe N3 O12.5 S2'
_chemical_formula_weight         952.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-16 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5075(4)
_cell_length_b                   27.3543(12)
_cell_length_c                   28.8412(12)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.27
_cell_volume                     7500.8(6)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            89405
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.033
_diffrn_reflns_theta_min         1.489
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.6566
_exptl_absorpt_correction_T_min  0.4943
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.098
_refine_diff_density_max         3.301
_refine_diff_density_min         -2.011
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         9791
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0973P)²+56.8214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7734
_reflns_number_total             9791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc04486k2.cif
_cod_data_source_block           jyy127
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1548883--1548887.cif.
;
_cod_original_formula_sum        'C26 H27 Ba F6 Fe N3 O12.50 S2'
_cod_database_code               1548887
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.856
_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 
;
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'
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
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
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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
