#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:05:47 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/88/1548885.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_1548885
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 Cl F6 Fe N3 O12 S2'
_chemical_formula_weight         980.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_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                106.9710(10)
_cell_angle_beta                 104.4130(10)
_cell_angle_gamma                98.1780(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7023(6)
_cell_length_b                   12.7853(7)
_cell_length_c                   15.6368(9)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.58
_cell_volume                     1747.82(18)
_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 (XT)'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_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_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8424
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.074
_diffrn_reflns_theta_min         1.431
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  0.745802
_exptl_absorpt_correction_T_min  0.606257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2012/1'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_description       prism
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0319P)²+0.8109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7898
_reflns_number_total             8424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc04486k2.cif
_cod_data_source_block           jyy87a
_cod_depositor_comments
'Adding full bibliography for 1548883--1548887.cif.'
_cod_original_cell_volume        1747.81(18)
_cod_database_code               1548885
_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   0.476
_shelx_estimated_absorpt_t_max   0.718
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
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 . .
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'
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 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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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
