# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rb13_rb205c_3a_1_300K
_database_code_depnum_ccdc_archive 'CCDC 2116786'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;Institute of Physics, University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 F6 Fe N18 O6 S2'
_chemical_formula_weight         930.70

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'
Fe Fe 0.3463 0.8444 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.5718(3)
_cell_length_b                   19.5718(3)
_cell_length_c                   28.7483(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9536.8(4)
_cell_formula_units_Z            9
_cell_measurement_temperature    300(1)
_cell_measurement_reflns_used    6635
_cell_measurement_theta_min      2.9692
_cell_measurement_theta_max      34.5735

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             4302
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    0.541
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;
Xcalibur diffractometer (Oxford Diffraction) with Sapphire3 detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0328
_diffrn_reflns_number            23729
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.975
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4339
_reflns_number_gt                3499
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0696P)²+6.6044P] 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         4339
_refine_ls_number_parameters     351
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.044
_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
Fe2 Fe 0.3333 0.6667 0.50484(2) 0.0412(2) Uani 1 3 d S T P . .
Fe1 Fe 1.0000 1.0000 0.5000 0.0364(2) Uani 1 6 d S T P . .
N1 N 0.55688(16) 0.75443(18) 0.44193(11) 0.0597(8) Uani 1 1 d . . . . .
N2 N 0.50624(16) 0.7579(2) 0.47128(9) 0.0591(7) Uani 1 1 d . . . . .
N3 N 0.43638(15) 0.69932(16) 0.46062(9) 0.0497(7) Uani 1 1 d . . . . .
C1 C 0.6426(2) 0.8093(3) 0.44692(16) 0.0887(15) Uani 1 1 d . . . . .
H1A H 0.6515 0.8568 0.4629 0.106 Uiso 1 1 calc R U . . .
H1B H 0.6668 0.8243 0.4164 0.106 Uiso 1 1 calc R U . . .
C2 C 0.6810(3) 0.7688(3) 0.47523(18) 0.1012(17) Uani 1 1 d . . . . .
H2A H 0.6678 0.7194 0.4602 0.121 Uiso 1 1 calc R U . . .
H2B H 0.7379 0.8023 0.4740 0.121 Uiso 1 1 calc R U . . .
C4 C 0.4442(2) 0.6597(2) 0.42474(13) 0.0620(10) Uani 1 1 d . . . . .
H4 H 0.4033 0.6153 0.4105 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5201(2) 0.6944(3) 0.41292(14) 0.0675(10) Uani 1 1 d . . . . .
H5 H 0.5425 0.6796 0.3893 0.081 Uiso 1 1 calc R U . . .
N11 N 0.4247(3) 0.5347(2) 0.56674(14) 0.0801(12) Uani 1 1 d . . . . .
N12 N 0.4275(3) 0.5916(2) 0.53985(12) 0.0724(10) Uani 1 1 d . . . . .
N13 N 0.36467(19) 0.59567(18) 0.54864(11) 0.0613(8) Uani 1 1 d . . . . .
C11 C 0.4882(5) 0.5158(4) 0.56536(18) 0.121(2) Uani 1 1 d . . . . .
H11A H 0.4669 0.4612 0.5746 0.146 Uiso 0.48(3) 1 calc R U P A 1
H11B H 0.5280 0.5485 0.5880 0.146 Uiso 0.48(3) 1 calc R U P A 1
H11C H 0.4849 0.4844 0.5923 0.146 Uiso 0.52(3) 1 calc R U P A 2
H11D H 0.5391 0.5640 0.5658 0.146 Uiso 0.52(3) 1 calc R U P A 2
C12A C 0.5281(10) 0.5278(14) 0.5177(7) 0.089(7) Uani 0.48(3) 1 d . . P A 1
H12A H 0.5476 0.5817 0.5075 0.107 Uiso 0.48(3) 1 calc R U P A 1
H12B H 0.5728 0.5195 0.5206 0.107 Uiso 0.48(3) 1 calc R U P A 1
C12B C 0.4795(14) 0.4709(12) 0.5219(6) 0.101(6) Uani 0.52(3) 1 d . . P A 2
H12C H 0.4238 0.4364 0.5154 0.121 Uiso 0.52(3) 1 calc R U P A 2
H12D H 0.5033 0.4382 0.5262 0.121 Uiso 0.52(3) 1 calc R U P A 2
C14 C 0.3213(4) 0.5416(4) 0.58058(19) 0.1061(18) Uani 1 1 d . . . . .
H14 H 0.2736 0.5329 0.5928 0.127 Uiso 1 1 calc R U . . .
C15 C 0.3584(4) 0.5024(4) 0.5918(2) 0.117(2) Uani 1 1 d . . . . .
H15 H 0.3415 0.4610 0.6128 0.140 Uiso 1 1 calc R U . . .
N21 N 0.77818(17) 0.85101(18) 0.56246(10) 0.0567(7) Uani 1 1 d . . . . .
N22 N 0.82717(15) 0.9100(2) 0.53452(9) 0.0533(6) Uani 1 1 d . . . . .
N23 N 0.89859(16) 0.92322(15) 0.54406(9) 0.0457(7) Uani 1 1 d . . . . .
C21 C 0.6925(2) 0.8198(3) 0.55863(16) 0.0797(13) Uani 1 1 d . . . . .
H21A H 0.6828 0.8613 0.5482 0.096 Uiso 1 1 calc R U . . .
H21B H 0.6682 0.8021 0.5890 0.096 Uiso 1 1 calc R U . . .
C22 C 0.6564(3) 0.7525(3) 0.52511(18) 0.0950(16) Uani 1 1 d . . . . .
H22A H 0.5996 0.7301 0.5263 0.114 Uiso 1 1 calc R U . . .
H22B H 0.6677 0.7123 0.5361 0.114 Uiso 1 1 calc R U . . .
C24 C 0.8944(2) 0.8747(2) 0.57817(12) 0.0586(9) Uani 1 1 d . . . . .
H24 H 0.9371 0.8736 0.5916 0.070 Uiso 1 1 calc R U . . .
C25 C 0.8169(2) 0.8270(2) 0.58999(14) 0.0660(10) Uani 1 1 d . . . . .
H25 H 0.7960 0.7870 0.6121 0.079 Uiso 1 1 calc R U . . .
S99A S 0.6470(2) 0.6289(2) 0.65943(15) 0.0838(12) Uani 0.591(6) 1 d D . P B 3
C99A C 0.6745(3) 0.5571(4) 0.6722(2) 0.093(3) Uani 0.591(6) 1 d D . P B 3
F1A F 0.6291(9) 0.4902(5) 0.6502(5) 0.239(8) Uani 0.591(6) 1 d D . P B 3
F2A F 0.6538(4) 0.5311(5) 0.7152(2) 0.152(3) Uani 0.591(6) 1 d D . P B 3
F3A F 0.7515(3) 0.5874(6) 0.6682(3) 0.148(3) Uani 0.591(6) 1 d D . P B 3
O1A O 0.5638(2) 0.5875(4) 0.6674(2) 0.101(2) Uani 0.591(6) 1 d D . P B 3
O2A O 0.6884(6) 0.6898(5) 0.6930(4) 0.154(5) Uani 0.591(6) 1 d D . P B 3
O3A O 0.6688(4) 0.6411(6) 0.61138(16) 0.152(4) Uani 0.591(6) 1 d D . P B 3
S99B S 0.6601(4) 0.6354(4) 0.6725(2) 0.095(2) Uani 0.409(6) 1 d D . P B 4
C99B C 0.6416(6) 0.5390(5) 0.6594(4) 0.094(5) Uani 0.409(6) 1 d D . P B 4
F1B F 0.6932(13) 0.5253(13) 0.6781(7) 0.283(14) Uani 0.409(6) 1 d D . P B 4
F2B F 0.6577(6) 0.5342(6) 0.6152(3) 0.125(4) Uani 0.409(6) 1 d D . P B 4
F3B F 0.5650(6) 0.4902(7) 0.6654(4) 0.180(7) Uani 0.409(6) 1 d D . P B 4
O1B O 0.7435(6) 0.6830(6) 0.6636(4) 0.159(7) Uani 0.409(6) 1 d D . P B 4
O2B O 0.6117(10) 0.6491(8) 0.6416(5) 0.195(9) Uani 0.409(6) 1 d D . P B 4
O3B O 0.6451(7) 0.6270(8) 0.7211(3) 0.145(5) Uani 0.409(6) 1 d D . P B 4


_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
Fe2 N13 2.178(3) . ?
Fe2 N13 2.178(3) 3_565 ?
Fe2 N13 2.178(3) 2_665 ?
Fe2 N3 2.192(3) 2_665 ?
Fe2 N3 2.192(3) 3_565 ?
Fe2 N3 2.192(3) . ?
Fe1 N23 2.195(3) 12_656 ?
Fe1 N23 2.195(3) 3_675 ?
Fe1 N23 2.195(3) 11_566 ?
Fe1 N23 2.195(3) 2_765 ?
Fe1 N23 2.195(3) 10_776 ?
Fe1 N23 2.195(3) . ?
N1 C5 1.323(5) . ?
N1 N2 1.329(4) . ?
N1 C1 1.479(5) . ?
N2 N3 1.308(4) . ?
N3 C4 1.345(4) . ?
C1 C2 1.566(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C22 1.496(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C5 1.332(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
N11 N12 1.333(5) . ?
N11 C15 1.334(7) . ?
N11 C11 1.464(7) . ?
N12 N13 1.296(5) . ?
N13 C14 1.336(6) . ?
C11 C12B 1.487(19) . ?
C11 C12A 1.53(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C12A C12A 1.50(3) 10_666 ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12B C12B 1.62(4) 10_666 ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C14 C15 1.333(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
N21 C25 1.333(5) . ?
N21 N22 1.338(4) . ?
N21 C21 1.474(5) . ?
N22 N23 1.317(4) . ?
N23 C24 1.339(4) . ?
C21 C22 1.494(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 C25 1.369(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
S99A O2A 1.4292(10) . ?
S99A O1A 1.4300(10) . ?
S99A O3A 1.4300(10) . ?
S99A C99A 1.775(6) . ?
C99A F1A 1.3190(11) . ?
C99A F3A 1.3198(10) . ?
C99A F2A 1.3202(10) . ?
S99B O2B 1.419(8) . ?
S99B O3B 1.419(8) . ?
S99B O1B 1.441(8) . ?
S99B C99B 1.774(9) . ?
C99B F1B 1.286(9) . ?
C99B F2B 1.324(9) . ?
C99B F3B 1.327(9) . ?

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
N13 Fe2 N13 89.93(12) . 3_565 ?
N13 Fe2 N13 89.93(12) . 2_665 ?
N13 Fe2 N13 89.93(12) 3_565 2_665 ?
N13 Fe2 N3 179.44(10) . 2_665 ?
N13 Fe2 N3 89.79(11) 3_565 2_665 ?
N13 Fe2 N3 90.55(11) 2_665 2_665 ?
N13 Fe2 N3 89.78(11) . 3_565 ?
N13 Fe2 N3 90.55(11) 3_565 3_565 ?
N13 Fe2 N3 179.44(10) 2_665 3_565 ?
N3 Fe2 N3 89.73(10) 2_665 3_565 ?
N13 Fe2 N3 90.55(11) . . ?
N13 Fe2 N3 179.44(10) 3_565 . ?
N13 Fe2 N3 89.79(11) 2_665 . ?
N3 Fe2 N3 89.73(10) 2_665 . ?
N3 Fe2 N3 89.73(10) 3_565 . ?
N23 Fe1 N23 180.00(10) 12_656 3_675 ?
N23 Fe1 N23 90.04(10) 12_656 11_566 ?
N23 Fe1 N23 89.96(10) 3_675 11_566 ?
N23 Fe1 N23 89.96(10) 12_656 2_765 ?
N23 Fe1 N23 90.04(10) 3_675 2_765 ?
N23 Fe1 N23 180.0 11_566 2_765 ?
N23 Fe1 N23 90.04(10) 12_656 10_776 ?
N23 Fe1 N23 89.96(10) 3_675 10_776 ?
N23 Fe1 N23 90.04(10) 11_566 10_776 ?
N23 Fe1 N23 89.96(10) 2_765 10_776 ?
N23 Fe1 N23 89.96(10) 12_656 . ?
N23 Fe1 N23 90.04(10) 3_675 . ?
N23 Fe1 N23 89.96(10) 11_566 . ?
N23 Fe1 N23 90.04(10) 2_765 . ?
N23 Fe1 N23 180.00(15) 10_776 . ?
C5 N1 N2 110.9(3) . . ?
C5 N1 C1 128.5(4) . . ?
N2 N1 C1 120.4(3) . . ?
N3 N2 N1 106.6(3) . . ?
N2 N3 C4 108.4(3) . . ?
N2 N3 Fe2 121.7(2) . . ?
C4 N3 Fe2 129.1(2) . . ?
N1 C1 C2 109.9(4) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C22 C2 C1 114.9(5) . . ?
C22 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C22 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C5 C4 N3 108.7(4) . . ?
C5 C4 H4 125.6 . . ?
N3 C4 H4 125.6 . . ?
N1 C5 C4 105.4(3) . . ?
N1 C5 H5 127.3 . . ?
C4 C5 H5 127.3 . . ?
N12 N11 C15 109.4(4) . . ?
N12 N11 C11 120.6(5) . . ?
C15 N11 C11 129.9(5) . . ?
N13 N12 N11 107.1(4) . . ?
N12 N13 C14 109.4(4) . . ?
N12 N13 Fe2 120.3(3) . . ?
C14 N13 Fe2 129.2(3) . . ?
N11 C11 C12B 108.1(8) . . ?
N11 C11 C12A 114.6(6) . . ?
N11 C11 H11A 108.6 . . ?
C12A C11 H11A 108.6 . . ?
N11 C11 H11B 108.6 . . ?
C12A C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
N11 C11 H11C 110.1 . . ?
C12B C11 H11C 110.1 . . ?
N11 C11 H11D 110.1 . . ?
C12B C11 H11D 110.1 . . ?
H11C C11 H11D 108.4 . . ?
C12A C12A C11 111(2) 10_666 . ?
C12A C12A H12A 109.3 10_666 . ?
C11 C12A H12A 109.3 . . ?
C12A C12A H12B 109.3 10_666 . ?
C11 C12A H12B 109.3 . . ?
H12A C12A H12B 108.0 . . ?
C11 C12B C12B 112(2) . 10_666 ?
C11 C12B H12C 109.3 . . ?
C12B C12B H12C 109.3 10_666 . ?
C11 C12B H12D 109.3 . . ?
C12B C12B H12D 109.3 10_666 . ?
H12C C12B H12D 108.0 . . ?
C15 C14 N13 108.0(5) . . ?
C15 C14 H14 126.0 . . ?
N13 C14 H14 126.0 . . ?
C14 C15 N11 106.1(5) . . ?
C14 C15 H15 126.9 . . ?
N11 C15 H15 126.9 . . ?
C25 N21 N22 111.8(3) . . ?
C25 N21 C21 128.8(3) . . ?
N22 N21 C21 119.3(3) . . ?
N23 N22 N21 106.1(3) . . ?
N22 N23 C24 109.3(3) . . ?
N22 N23 Fe1 121.5(2) . . ?
C24 N23 Fe1 128.4(2) . . ?
N21 C21 C22 110.7(4) . . ?
N21 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
N21 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C2 118.1(5) . . ?
C21 C22 H22A 107.8 . . ?
C2 C22 H22A 107.8 . . ?
C21 C22 H22B 107.8 . . ?
C2 C22 H22B 107.8 . . ?
H22A C22 H22B 107.1 . . ?
N23 C24 C25 108.6(3) . . ?
N23 C24 H24 125.7 . . ?
C25 C24 H24 125.7 . . ?
N21 C25 C24 104.1(3) . . ?
N21 C25 H25 128.0 . . ?
C24 C25 H25 128.0 . . ?
O2A S99A O1A 112.0(6) . . ?
O2A S99A O3A 121.1(8) . . ?
O1A S99A O3A 114.2(5) . . ?
O2A S99A C99A 104.5(5) . . ?
O1A S99A C99A 103.2(4) . . ?
O3A S99A C99A 98.6(5) . . ?
F1A C99A F3A 117.1(11) . . ?
F1A C99A F2A 98.2(9) . . ?
F3A C99A F2A 108.5(6) . . ?
F1A C99A S99A 111.5(6) . . ?
F3A C99A S99A 110.8(6) . . ?
F2A C99A S99A 110.0(5) . . ?
O2B S99B O3B 121.2(10) . . ?
O2B S99B O1B 114.4(11) . . ?
O3B S99B O1B 110.6(8) . . ?
O2B S99B C99B 105.5(7) . . ?
O3B S99B C99B 99.5(7) . . ?
O1B S99B C99B 102.3(7) . . ?
F1B C99B F2B 98.4(12) . . ?
F1B C99B F3B 121.2(15) . . ?
F2B C99B F3B 107.3(9) . . ?
F1B C99B S99B 111.6(10) . . ?
F2B C99B S99B 110.6(8) . . ?
F3B C99B S99B 107.2(9) . . ?

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
C5 N1 N2 N3 -0.1(4) . . . . ?
C1 N1 N2 N3 -175.4(4) . . . . ?
N1 N2 N3 C4 0.2(4) . . . . ?
N1 N2 N3 Fe2 170.6(2) . . . . ?
C5 N1 C1 C2 -78.4(5) . . . . ?
N2 N1 C1 C2 95.9(5) . . . . ?
N1 C1 C2 C22 -67.0(6) . . . . ?
N2 N3 C4 C5 -0.1(5) . . . . ?
Fe2 N3 C4 C5 -169.7(3) . . . . ?
N2 N1 C5 C4 0.0(5) . . . . ?
C1 N1 C5 C4 174.8(4) . . . . ?
N3 C4 C5 N1 0.1(5) . . . . ?
C15 N11 N12 N13 1.2(5) . . . . ?
C11 N11 N12 N13 -179.4(4) . . . . ?
N11 N12 N13 C14 -0.5(5) . . . . ?
N11 N12 N13 Fe2 -169.8(2) . . . . ?
N12 N11 C11 C12B -75.3(11) . . . . ?
C15 N11 C11 C12B 104.0(11) . . . . ?
N12 N11 C11 C12A -32.1(11) . . . . ?
C15 N11 C11 C12A 147.2(11) . . . . ?
N11 C11 C12A C12A -65(2) . . . 10_666 ?
N11 C11 C12B C12B 84(2) . . . 10_666 ?
N12 N13 C14 C15 -0.3(7) . . . . ?
Fe2 N13 C14 C15 167.7(4) . . . . ?
N13 C14 C15 N11 1.0(8) . . . . ?
N12 N11 C15 C14 -1.4(7) . . . . ?
C11 N11 C15 C14 179.3(5) . . . . ?
C25 N21 N22 N23 0.7(4) . . . . ?
C21 N21 N22 N23 -177.3(3) . . . . ?
N21 N22 N23 C24 -1.5(4) . . . . ?
N21 N22 N23 Fe1 169.2(2) . . . . ?
C25 N21 C21 C22 -86.3(5) . . . . ?
N22 N21 C21 C22 91.4(5) . . . . ?
N21 C21 C22 C2 -64.1(6) . . . . ?
C1 C2 C22 C21 -77.5(5) . . . . ?
N22 N23 C24 C25 1.7(4) . . . . ?
Fe1 N23 C24 C25 -168.1(3) . . . . ?
N22 N21 C25 C24 0.3(5) . . . . ?
C21 N21 C25 C24 178.1(4) . . . . ?
N23 C24 C25 N21 -1.2(4) . . . . ?
O2A S99A C99A F1A 167.4(11) . . . . ?
O1A S99A C99A F1A 50.2(10) . . . . ?
O3A S99A C99A F1A -67.3(10) . . . . ?
O2A S99A C99A F3A -60.4(8) . . . . ?
O1A S99A C99A F3A -177.6(6) . . . . ?
O3A S99A C99A F3A 64.9(7) . . . . ?
O2A S99A C99A F2A 59.6(8) . . . . ?
O1A S99A C99A F2A -57.6(6) . . . . ?
O3A S99A C99A F2A -175.1(6) . . . . ?
O2B S99B C99B F1B 166.7(16) . . . . ?
O3B S99B C99B F1B -67.0(15) . . . . ?
O1B S99B C99B F1B 46.8(15) . . . . ?
O2B S99B C99B F2B 58.2(12) . . . . ?
O3B S99B C99B F2B -175.5(8) . . . . ?
O1B S99B C99B F2B -61.7(9) . . . . ?
O2B S99B C99B F3B -58.4(13) . . . . ?
O3B S99B C99B F3B 67.9(10) . . . . ?
O1B S99B C99B F3B -178.4(9) . . . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.049

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_rb19_rb209b_8b_11_280K
_database_code_depnum_ccdc_archive 'CCDC 2116789'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia
Poland
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 F6 Fe N18 O6 S2'
_chemical_formula_weight         930.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

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

_cell_length_a                   19.5869(3)
_cell_length_b                   19.5869(3)
_cell_length_c                   19.0349(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6324.3(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    280(1)
_cell_measurement_reflns_used    5943
_cell_measurement_theta_min      3.4370
_cell_measurement_theta_max      70.7040

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             2868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.575
_shelx_estimated_absorpt_T_min   0.528
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42403
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      280(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            45063
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.515
_diffrn_reflns_theta_max         73.843
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8386
_reflns_number_gt                4357
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.987

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1393P)²] 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_abs_structure_details 
;
 Flack x determined using 1521 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.118(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8386
_refine_ls_number_parameters     524
_refine_ls_number_restraints     268
_refine_ls_R_factor_all          0.1691
_refine_ls_R_factor_gt           0.1022
_refine_ls_wR_factor_ref         0.2975
_refine_ls_wR_factor_gt          0.2455
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_restrained_S_all      1.321
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.004

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
S9A S 0.3421(7) 0.3674(6) 0.3721(7) 0.248(7) Uani 0.523(5) 1 d DG U P A 1
O1A O 0.2729(10) 0.3093(8) 0.3341(11) 0.241(11) Uani 0.523(5) 1 d DG U P A 1
O2A O 0.4169(9) 0.3784(11) 0.3494(13) 0.257(9) Uiso 0.523(5) 1 d DG U P A 1
O3A O 0.3321(15) 0.3663(11) 0.4467(7) 0.245(9) Uani 0.523(5) 1 d DG U P A 1
C9A C 0.3493(8) 0.4612(7) 0.3486(9) 0.263(7) Uiso 0.523(5) 1 d DG U P A 1
F1A F 0.3542(13) 0.4710(13) 0.2789(9) 0.257(6) Uani 0.523(5) 1 d DG U P A 1
F3A F 0.2887(12) 0.4678(11) 0.3698(12) 0.257(6) Uani 0.523(5) 1 d DG U P A 1
F2A F 0.4152(11) 0.5231(6) 0.3752(15) 0.280(12) Uiso 0.523(5) 1 d DG U P A 1
S9B S 0.3341(7) 0.3695(6) 0.3502(8) 0.084(4) Uani 0.245(4) 1 d G U P B 2
O5A O 0.3816(12) 0.3472(10) 0.3924(11) 0.092(8) Uiso 0.245(4) 1 d G U P B 2
O4A O 0.2508(7) 0.3279(8) 0.3633(13) 0.104(9) Uani 0.245(4) 1 d G U P B 2
O6A O 0.3561(13) 0.3830(11) 0.2776(8) 0.098(10) Uani 0.245(4) 1 d G U P B 2
C9B C 0.3638(8) 0.4691(6) 0.3806(9) 0.080(5) Uiso 0.245(4) 1 d G U P B 2
F4A F 0.3522(14) 0.4696(12) 0.4497(10) 0.080(8) Uiso 0.245(4) 1 d G U P B 2
F5A F 0.4386(9) 0.5208(7) 0.3685(14) 0.091(7) Uani 0.245(4) 1 d G U P B 2
F6A F 0.3200(12) 0.4969(9) 0.3504(14) 0.110(9) Uiso 0.245(4) 1 d G U P B 2
S9C S 0.3581(6) 0.3703(7) 0.3531(9) 0.073(3) Uani 0.232(4) 1 d G U P C 3
O7A O 0.3242(13) 0.3152(10) 0.4107(11) 0.078(9) Uani 0.232(4) 1 d G U P C 3
O8A O 0.3288(13) 0.3393(12) 0.2854(10) 0.073(9) Uani 0.232(4) 1 d G U P C 3
O9A O 0.4428(6) 0.4233(10) 0.3570(15) 0.091(9) Uani 0.232(4) 1 d G U P C 3
C9C C 0.3201(9) 0.4378(8) 0.3664(10) 0.080 Uiso 0.232(4) 1 d G U P C 3
F7A F 0.2401(9) 0.3980(13) 0.3688(16) 0.103(10) Uiso 0.232(4) 1 d G U P C 3
F8A F 0.3451(15) 0.4791(11) 0.4241(12) 0.087(7) Uani 0.232(4) 1 d G U P C 3
F9A F 0.3406(15) 0.4899(11) 0.3135(13) 0.102(8) Uani 0.232(4) 1 d G U P C 3
S8C S 0.2904(5) 0.3065(5) 0.8748(5) 0.087(3) Uiso 0.462(4) 1 d D . P D 4
O1B O 0.2879(13) 0.3003(13) 0.9500(9) 0.093(5) Uiso 0.462(4) 1 d D . P D 4
O3B O 0.3581(10) 0.3139(12) 0.8445(12) 0.093(5) Uiso 0.462(4) 1 d D . P D 4
O2B O 0.2554(8) 0.3567(8) 0.8643(12) 0.062(4) Uiso 0.462(4) 1 d D . P D 4
C89 C 0.2122(11) 0.2061(10) 0.8687(13) 0.080 Uiso 0.462(4) 1 d D . P D 4
F2B F 0.1467(13) 0.2037(16) 0.8420(16) 0.167(12) Uiso 0.462(4) 1 d D . P D 4
F1B F 0.2368(9) 0.1550(8) 0.8558(14) 0.083(4) Uani 0.462(4) 1 d D U P D 4
F3B F 0.1942(11) 0.2028(11) 0.9367(9) 0.093(6) Uiso 0.462(4) 1 d D . P D 4
S8D S 0.2940(4) 0.3197(4) 0.8511(5) 0.087 Uiso 0.538(4) 1 d D . P D 5
O4B O 0.3223(11) 0.3268(11) 0.7806(10) 0.102(7) Uiso 0.538(4) 1 d D . P D 5
O5B O 0.3489(11) 0.3373(12) 0.9068(10) 0.105(7) Uiso 0.538(4) 1 d D . P D 5
O6B O 0.2391(18) 0.3518(18) 0.8428(15) 0.219(19) Uani 0.538(4) 1 d D . P D 5
C88 C 0.2260(11) 0.2168(9) 0.8515(12) 0.080 Uiso 0.538(4) 1 d D . P D 5
F5B F 0.2059(13) 0.1991(13) 0.7835(10) 0.134(7) Uani 0.538(4) 1 d D U P D 5
F4B F 0.1592(10) 0.1869(11) 0.8906(9) 0.125(7) Uiso 0.538(4) 1 d D . P D 5
F6B F 0.2692(13) 0.1827(14) 0.8672(18) 0.191(10) Uiso 0.538(4) 1 d D . P D 5
Fe1 Fe 0.000000 0.000000 0.1083(3) 0.0424(6) Uani 1 3 d S T P . .
Fe2 Fe 0.666667 0.333333 0.1114(3) 0.0531(10) Uani 1 3 d S T P . .
Fe3 Fe 0.333333 0.666667 0.1053(3) 0.0526(9) Uani 1 3 d S T P . .
N2A N 0.1735(5) 0.0913(6) 0.1619(6) 0.061(3) Uani 1 1 d . . . . .
N3A N 0.1013(5) 0.0777(5) 0.1760(5) 0.052(2) Uani 1 1 d . . . . .
N1A N 0.2206(6) 0.1465(7) 0.2008(7) 0.073(3) Uani 1 1 d D . . . .
C1A C 0.3061(7) 0.1787(10) 0.1999(9) 0.090(5) Uani 1 1 d D . . . .
H1A1 H 0.316840 0.136749 0.188328 0.108 Uiso 1 1 calc R U . . .
H1A2 H 0.326823 0.197653 0.246523 0.108 Uiso 1 1 calc R U . . .
C2A C 0.3482(12) 0.2449(12) 0.1482(11) 0.152(10) Uani 1 1 d D . . . .
H2A1 H 0.404230 0.262954 0.148815 0.182 Uiso 1 1 calc R U . . .
H2A2 H 0.340980 0.288807 0.161006 0.182 Uiso 1 1 calc R U . . .
C4A C 0.1048(8) 0.1257(7) 0.2290(7) 0.066(2) Uani 1 1 d . . . . .
H4A H 0.062553 0.126424 0.250604 0.079 Uiso 1 1 calc R U . . .
C5A C 0.1806(7) 0.1715(7) 0.2435(8) 0.066(2) Uani 1 1 d . . . . .
H5A H 0.202467 0.212316 0.276076 0.079 Uiso 1 1 calc R U . . .
N1B N 0.0740(8) 0.2220(7) 0.0130(6) 0.075(4) Uani 1 1 d . . . . .
N2B N 0.0830(7) 0.1707(6) 0.0564(6) 0.069(3) Uani 1 1 d . . . . .
N3B N 0.0265(6) 0.1017(6) 0.0434(5) 0.050(2) Uani 1 1 d . . . . .
C1B C 0.1300(9) 0.3078(8) 0.0202(9) 0.093(4) Uani 1 1 d . . . . .
H1B1 H 0.180274 0.316494 0.037466 0.112 Uiso 1 1 calc R U . . .
H1B2 H 0.138464 0.333262 -0.025239 0.112 Uiso 1 1 calc R U . . .
C2B C 0.0980(10) 0.3407(8) 0.06821(12) 0.093(4) Uani 1 1 d D . . . .
H2B1 H 0.044901 0.323473 0.051829 0.112 Uiso 1 1 calc R U . . .
H2B2 H 0.127786 0.397235 0.060846 0.112 Uiso 1 1 calc R U . . .
C4B C -0.0181(10) 0.1075(9) -0.0067(7) 0.079(4) Uani 1 1 d . . . . .
H4B H -0.061863 0.064052 -0.026012 0.094 Uiso 1 1 calc R U . . .
C5B C 0.0073(12) 0.1847(10) -0.0273(7) 0.091(5) Uani 1 1 d . . . . .
H5B H -0.014460 0.204810 -0.058828 0.109 Uiso 1 1 calc R U . . .
N1C N 0.4418(9) 0.2447(11) 0.0188(9) 0.114(3) Uani 1 1 d . . . . .
N2C N 0.4948(8) 0.2426(8) 0.0620(6) 0.072(3) Uani 1 1 d . . . . .
N3C N 0.5616(7) 0.2990(7) 0.0455(6) 0.062(3) Uani 1 1 d . . . . .
C1C C 0.3588(9) 0.1842(11) 0.0266(9) 0.114(3) Uani 1 1 d D U . . .
H1C1 H 0.355752 0.139239 0.050897 0.136 Uiso 1 1 calc R U . . .
H1C2 H 0.336027 0.166682 -0.019755 0.136 Uiso 1 1 calc R U . . .
C2C C 0.3110(9) 0.2120(11) 0.0661(9) 0.114(3) Uani 1 1 d D U . . .
H2C1 H 0.257076 0.169043 0.070039 0.136 Uiso 1 1 calc R U . . .
H2C2 H 0.310414 0.254315 0.040067 0.136 Uiso 1 1 calc R U . . .
C4C C 0.5522(9) 0.3380(10) -0.0061(7) 0.080(4) Uani 1 1 d . . . . .
H4C H 0.592476 0.384513 -0.025100 0.096 Uiso 1 1 calc R U . . .
C5C C 0.4780(8) 0.3027(10) -0.0278(10) 0.092(5) Uani 1 1 d . . . . .
H5C H 0.456560 0.315236 -0.065871 0.110 Uiso 1 1 calc R U . . .
N2D N 0.8363(8) 0.4279(9) 0.1655(9) 0.102(5) Uani 1 1 d . . . . .
N3D N 0.7674(8) 0.3623(8) 0.1778(7) 0.080(4) Uani 1 1 d . . . . .
N1D N 0.8905(7) 0.4231(11) 0.2014(10) 0.108(5) Uani 1 1 d . . . . .
C1D C -0.0302(17) 0.4858(14) 0.2118(10) 0.150(7) Uani 1 1 d D U . . .
H1D1 H 0.001234 0.464004 0.229833 0.180 Uiso 1 1 calc R U . . .
H1D2 H -0.029909 0.522021 0.246606 0.180 Uiso 1 1 calc R U . . .
C2D C 0.0066(16) 0.5301(13) 0.1453(6) 0.150(7) Uani 1 1 d D U . . .
H2D1 H 0.014160 0.582132 0.154767 0.180 Uiso 1 1 calc R U . . .
H2D2 H 0.059071 0.536695 0.146405 0.180 Uiso 1 1 calc R U . . .
C4D C 0.8595(13) 0.3531(16) 0.2387(12) 0.127(6) Uani 1 1 d . . . . .
H4D H 0.884395 0.333246 0.266767 0.153 Uiso 1 1 calc R U . . .
C5D C 0.7814(13) 0.3217(15) 0.2219(11) 0.127(6) Uani 1 1 d . . . . .
H5D H 0.741874 0.274749 0.241018 0.153 Uiso 1 1 calc R U . . .
N1E N 0.1975(6) 0.4435(5) 0.1975(6) 0.067(3) Uani 1 1 d D . . . .
N2E N 0.2540(9) 0.4949(7) 0.1591(8) 0.102(5) Uani 1 1 d . . . . .
N3E N 0.2641(6) 0.5655(6) 0.1728(6) 0.065(3) Uani 1 1 d . . . . .
C1E C 0.1628(8) 0.3559(5) 0.1923(9) 0.107(4) Uani 1 1 d D . . . .
H1E1 H 0.147856 0.331547 0.238304 0.128 Uiso 1 1 calc R U . . .
H1E2 H 0.200009 0.343019 0.171294 0.128 Uiso 1 1 calc R U . . .
C2E C 0.0916(10) 0.3291(9) 0.14632(13) 0.107(4) Uani 1 1 d D U . . .
H2E1 H 0.057997 0.273053 0.154521 0.128 Uiso 1 1 calc R U . . .
H2E2 H 0.063335 0.354502 0.163824 0.128 Uiso 1 1 calc R U . . .
C4E C 0.2126(7) 0.5555(7) 0.2276(9) 0.080(5) Uani 1 1 d . . . . .
H4E H 0.209260 0.594785 0.252200 0.096 Uiso 1 1 calc R U . . .
C5E C 0.1694(10) 0.4784(9) 0.2372(8) 0.091(5) Uani 1 1 d . . . . .
H5E H 0.126362 0.453153 0.267200 0.109 Uiso 1 1 calc R U . . .
N2F N 0.1665(7) 0.5700(8) 0.0509(7) 0.083(4) Uani 1 1 d . . . . .
N3F N 0.2291(8) 0.6299(8) 0.0399(7) 0.080(3) Uani 1 1 d . . . . .
N1F N 0.115232 0.5766(9) 0.0091(8) 0.104(5) Uani 1 1 d D . . . .
C1F C 0.0336(7) 0.5070(8) 0.0154(13) 0.158(7) Uani 1 1 d D U . . .
H1F1 H 0.006861 0.497957 -0.029462 0.190 Uiso 1 1 calc R U . . .
H1F2 H 0.036952 0.460508 0.026677 0.190 Uiso 1 1 calc R U . . .
C2F C -0.0135(6) 0.5188(14) 0.0704(6) 0.158(7) Uani 1 1 d D U . . .
H2F1 H -0.017448 0.564142 0.055765 0.190 Uiso 1 1 calc R U . . .
H2F2 H -0.066360 0.473621 0.067415 0.190 Uiso 1 1 calc R U . . .
C4F C 0.2222(13) 0.6868(13) -0.0086(11) 0.139(7) Uani 1 1 d . . . . .
H4F H 0.257721 0.739481 -0.018199 0.167 Uiso 1 1 calc R U . . .
C5F C 0.1539(12) 0.6420(12) -0.0323(13) 0.139(7) Uani 1 1 d . . . . .
H5F H 0.132981 0.651923 -0.072232 0.167 Uiso 1 1 calc R U . . .


_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
S9A O3A 1.4321 . ?
S9A O2A 1.4358 . ?
S9A O1A 1.4543 . ?
S9A C9A 1.8277 . ?
C9A F3A 1.3201 . ?
C9A F1A 1.3358 . ?
C9A F2A 1.3530 . ?
S9B O6A 1.4320 . ?
S9B O4A 1.4363 . ?
S9B O5A 1.4516 . ?
S9B C9B 1.8296 . ?
C9B F5A 1.3203 . ?
C9B F4A 1.3355 . ?
C9B F6A 1.3522 . ?
S9C O8A 1.4170 . ?
S9C O7A 1.4458 . ?
S9C O9A 1.4536 . ?
S9C C9C 1.8324 . ?
C9C F8A 1.3055 . ?
C9C F9A 1.3433 . ?
C9C F7A 1.3574 . ?
S8C O3B 1.386(16) . ?
S8C O1B 1.434(16) . ?
S8C O2B 1.467(14) . ?
S8C C89 1.794(17) . ?
C89 F1B 1.333(18) . ?
C89 F3B 1.33(2) . ?
C89 F2B 1.357(19) . ?
S8D O5B 1.424(16) . ?
S8D O4B 1.431(17) . ?
S8D O6B 1.502(16) . ?
S8D C88 1.774(15) . ?
C88 F5B 1.35(2) . ?
C88 F6B 1.348(19) . ?
C88 F4B 1.359(18) . ?
Fe1 N3B 2.174(9) . ?
Fe1 N3B 2.174(9) 3 ?
Fe1 N3B 2.174(9) 5 ?
Fe1 N3A 2.213(9) . ?
Fe1 N3A 2.213(9) 3 ?
Fe1 N3A 2.213(9) 5 ?
Fe2 N3D 2.167(12) . ?
Fe2 N3D 2.167(12) 5_665 ?
Fe2 N3D 2.167(12) 3_655 ?
Fe2 N3C 2.208(11) . ?
Fe2 N3C 2.208(11) 3_655 ?
Fe2 N3C 2.208(11) 5_665 ?
Fe3 N3E 2.174(11) 5_565 ?
Fe3 N3E 2.174(11) 3_665 ?
Fe3 N3E 2.174(11) . ?
Fe3 N3F 2.184(14) 5_565 ?
Fe3 N3F 2.184(13) . ?
Fe3 N3F 2.184(13) 3_665 ?
N2A N1A 1.253(14) . ?
N2A N3A 1.329(12) . ?
N3A C4A 1.357(15) . ?
N1A C5A 1.378(18) . ?
N1A C1A 1.465(15) . ?
C1A C2A 1.503(18) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A C2C 1.71(2) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C4A C5A 1.324(17) . ?
C4A H4A 0.9300 . ?
C5A H5A 0.9300 . ?
N1B C5B 1.37(2) . ?
N1B N2B 1.376(15) . ?
N1B C1B 1.485(18) . ?
N2B N3B 1.272(15) . ?
N3B C4B 1.336(16) . ?
C1B C2B 1.430(18) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2B C2E 1.4998(15) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C4B C5B 1.39(2) . ?
C4B H4B 0.9300 . ?
C5B H5B 0.9300 . ?
N1C C5C 1.33(2) . ?
N1C N2C 1.341(18) . ?
N1C C1C 1.46(2) . ?
N2C N3C 1.259(16) . ?
N3C C4C 1.314(17) . ?
C1C C2C 1.5005(15) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?
C4C C5C 1.32(2) . ?
C4C H4C 0.9300 . ?
C5C H5C 0.9300 . ?
N2D N1D 1.305(18) . ?
N2D N3D 1.338(19) . ?
N3D C5D 1.28(2) . ?
N1D C4D 1.39(3) . ?
N1D C1D 1.43(3) 1_655 ?
C1D C2D 1.4998(15) . ?
C1D H1D1 0.9700 . ?
C1D H1D2 0.9700 . ?
C2D C2F 1.466(12) . ?
C2D H2D1 0.9700 . ?
C2D H2D2 0.9700 . ?
C4D C5D 1.37(3) . ?
C4D H4D 0.9300 . ?
C5D H5D 0.9300 . ?
N1E N2E 1.288(15) . ?
N1E C5E 1.309(19) . ?
N1E C1E 1.4997(15) . ?
N2E N3E 1.322(15) . ?
N3E C4E 1.396(18) . ?
C1E C2E 1.5004(15) . ?
C1E H1E1 0.9700 . ?
C1E H1E2 0.9700 . ?
C2E H2E1 0.9700 . ?
C2E H2E2 0.9700 . ?
C4E C5E 1.324(19) . ?
C4E H4E 0.9300 . ?
C5E H5E 0.9300 . ?
N2F N3F 1.217(16) . ?
N2F N1F 1.337(18) . ?
N3F C4F 1.51(2) . ?
N1F C5F 1.36(2) . ?
N1F C1F 1.5003(15) . ?
C1F C2F 1.488(18) . ?
C1F H1F1 0.9700 . ?
C1F H1F2 0.9700 . ?
C2F H2F1 0.9700 . ?
C2F H2F2 0.9700 . ?
C4F C5F 1.26(3) . ?
C4F H4F 0.9300 . ?
C5F H5F 0.9300 . ?

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
O3A S9A O2A 115.1 . . ?
O3A S9A O1A 114.5 . . ?
O2A S9A O1A 116.7 . . ?
O3A S9A C9A 101.5 . . ?
O2A S9A C9A 102.4 . . ?
O1A S9A C9A 103.7 . . ?
F3A C9A F1A 107.0 . . ?
F3A C9A F2A 107.5 . . ?
F1A C9A F2A 106.0 . . ?
F3A C9A S9A 113.8 . . ?
F1A C9A S9A 110.6 . . ?
F2A C9A S9A 111.6 . . ?
O6A S9B O4A 115.1 . . ?
O6A S9B O5A 114.4 . . ?
O4A S9B O5A 116.8 . . ?
O6A S9B C9B 101.7 . . ?
O4A S9B C9B 102.3 . . ?
O5A S9B C9B 103.6 . . ?
F5A C9B F4A 107.0 . . ?
F5A C9B F6A 107.5 . . ?
F4A C9B F6A 105.8 . . ?
F5A C9B S9B 113.7 . . ?
F4A C9B S9B 110.8 . . ?
F6A C9B S9B 111.6 . . ?
O8A S9C O7A 115.6 . . ?
O8A S9C O9A 115.2 . . ?
O7A S9C O9A 115.4 . . ?
O8A S9C C9C 102.2 . . ?
O7A S9C C9C 103.5 . . ?
O9A S9C C9C 102.1 . . ?
F8A C9C F9A 106.4 . . ?
F8A C9C F7A 107.2 . . ?
F9A C9C F7A 106.5 . . ?
F8A C9C S9C 113.7 . . ?
F9A C9C S9C 111.6 . . ?
F7A C9C S9C 111.0 . . ?
O3B S8C O1B 114.4(14) . . ?
O3B S8C O2B 128.1(13) . . ?
O1B S8C O2B 100.7(13) . . ?
O3B S8C C89 109.6(12) . . ?
O1B S8C C89 89.9(12) . . ?
O2B S8C C89 107.3(10) . . ?
F1B C89 F3B 109(2) . . ?
F1B C89 F2B 127(2) . . ?
F3B C89 F2B 98(2) . . ?
F1B C89 S8C 113.8(14) . . ?
F3B C89 S8C 92.8(14) . . ?
F2B C89 S8C 109.6(17) . . ?
O5B S8D O4B 117.8(13) . . ?
O5B S8D O6B 126.0(14) . . ?
O4B S8D O6B 100.5(15) . . ?
O5B S8D C88 108.7(11) . . ?
O4B S8D C88 98.6(11) . . ?
O6B S8D C88 100.8(15) . . ?
F5B C88 F6B 105(2) . . ?
F5B C88 F4B 108.7(18) . . ?
F6B C88 F4B 112(2) . . ?
F5B C88 S8D 104.2(15) . . ?
F6B C88 S8D 105.3(15) . . ?
F4B C88 S8D 120.5(15) . . ?
N3B Fe1 N3B 90.9(3) . 3 ?
N3B Fe1 N3B 90.9(3) . 5 ?
N3B Fe1 N3B 90.9(3) 3 5 ?
N3B Fe1 N3A 88.8(3) . . ?
N3B Fe1 N3A 178.3(3) 3 . ?
N3B Fe1 N3A 90.8(3) 5 . ?
N3B Fe1 N3A 90.8(3) . 3 ?
N3B Fe1 N3A 88.8(3) 3 3 ?
N3B Fe1 N3A 178.3(3) 5 3 ?
N3A Fe1 N3A 89.4(4) . 3 ?
N3B Fe1 N3A 178.3(3) . 5 ?
N3B Fe1 N3A 90.8(3) 3 5 ?
N3B Fe1 N3A 88.8(3) 5 5 ?
N3A Fe1 N3A 89.4(4) . 5 ?
N3A Fe1 N3A 89.4(4) 3 5 ?
N3D Fe2 N3D 89.4(5) . 5_665 ?
N3D Fe2 N3D 89.4(5) . 3_655 ?
N3D Fe2 N3D 89.4(5) 5_665 3_655 ?
N3D Fe2 N3C 177.7(4) . . ?
N3D Fe2 N3C 88.4(3) 5_665 . ?
N3D Fe2 N3C 91.3(4) 3_655 . ?
N3D Fe2 N3C 88.4(3) . 3_655 ?
N3D Fe2 N3C 91.3(4) 5_665 3_655 ?
N3D Fe2 N3C 177.7(4) 3_655 3_655 ?
N3C Fe2 N3C 91.0(4) . 3_655 ?
N3D Fe2 N3C 91.3(4) . 5_665 ?
N3D Fe2 N3C 177.7(4) 5_665 5_665 ?
N3D Fe2 N3C 88.4(3) 3_655 5_665 ?
N3C Fe2 N3C 91.0(4) . 5_665 ?
N3C Fe2 N3C 91.0(4) 3_655 5_665 ?
N3E Fe3 N3E 88.7(4) 5_565 3_665 ?
N3E Fe3 N3E 88.7(4) 5_565 . ?
N3E Fe3 N3E 88.7(4) 3_665 . ?
N3E Fe3 N3F 88.9(4) 5_565 5_565 ?
N3E Fe3 N3F 91.7(3) 3_665 5_565 ?
N3E Fe3 N3F 177.6(4) . 5_565 ?
N3E Fe3 N3F 91.7(3) 5_565 . ?
N3E Fe3 N3F 177.6(4) 3_665 . ?
N3E Fe3 N3F 88.9(4) . . ?
N3F Fe3 N3F 90.7(5) 5_565 . ?
N3E Fe3 N3F 177.6(3) 5_565 3_665 ?
N3E Fe3 N3F 88.9(4) 3_665 3_665 ?
N3E Fe3 N3F 91.7(3) . 3_665 ?
N3F Fe3 N3F 90.7(5) 5_565 3_665 ?
N3F Fe3 N3F 90.7(5) . 3_665 ?
N1A N2A N3A 107.6(10) . . ?
N2A N3A C4A 109.4(10) . . ?
N2A N3A Fe1 121.2(8) . . ?
C4A N3A Fe1 128.8(8) . . ?
N2A N1A C5A 110.6(10) . . ?
N2A N1A C1A 123.6(13) . . ?
C5A N1A C1A 125.8(13) . . ?
N1A C1A C2A 113.3(13) . . ?
N1A C1A H1A1 108.9 . . ?
C2A C1A H1A1 108.9 . . ?
N1A C1A H1A2 108.9 . . ?
C2A C1A H1A2 108.9 . . ?
H1A1 C1A H1A2 107.7 . . ?
C1A C2A C2C 109.1(14) . . ?
C1A C2A H2A1 109.9 . . ?
C2C C2A H2A1 109.9 . . ?
C1A C2A H2A2 109.9 . . ?
C2C C2A H2A2 109.9 . . ?
H2A1 C2A H2A2 108.3 . . ?
C5A C4A N3A 106.0(12) . . ?
C5A C4A H4A 127.0 . . ?
N3A C4A H4A 127.0 . . ?
C4A C5A N1A 106.3(12) . . ?
C4A C5A H5A 126.9 . . ?
N1A C5A H5A 126.9 . . ?
C5B N1B N2B 112.5(12) . . ?
C5B N1B C1B 128.5(13) . . ?
N2B N1B C1B 118.6(13) . . ?
N3B N2B N1B 107.4(12) . . ?
N2B N3B C4B 107.8(11) . . ?
N2B N3B Fe1 123.1(8) . . ?
C4B N3B Fe1 128.1(9) . . ?
C2B C1B N1B 109.1(12) . . ?
C2B C1B H1B1 109.9 . . ?
N1B C1B H1B1 109.9 . . ?
C2B C1B H1B2 109.9 . . ?
N1B C1B H1B2 109.9 . . ?
H1B1 C1B H1B2 108.3 . . ?
C1B C2B C2E 126.0(13) . . ?
C1B C2B H2B1 105.8 . . ?
C2E C2B H2B1 105.8 . . ?
C1B C2B H2B2 105.8 . . ?
C2E C2B H2B2 105.8 . . ?
H2B1 C2B H2B2 106.2 . . ?
N3B C4B C5B 113.6(13) . . ?
N3B C4B H4B 123.2 . . ?
C5B C4B H4B 123.2 . . ?
N1B C5B C4B 98.5(12) . . ?
N1B C5B H5B 130.7 . . ?
C4B C5B H5B 130.7 . . ?
C5C N1C N2C 110.1(14) . . ?
C5C N1C C1C 131.3(16) . . ?
N2C N1C C1C 118.4(17) . . ?
N3C N2C N1C 107.6(13) . . ?
N2C N3C C4C 108.0(12) . . ?
N2C N3C Fe2 121.8(9) . . ?
C4C N3C Fe2 129.0(11) . . ?
N1C C1C C2C 113.4(16) . . ?
N1C C1C H1C1 108.9 . . ?
C2C C1C H1C1 108.9 . . ?
N1C C1C H1C2 108.9 . . ?
C2C C1C H1C2 108.9 . . ?
H1C1 C1C H1C2 107.7 . . ?
C1C C2C C2A 111.7(12) . . ?
C1C C2C H2C1 109.3 . . ?
C2A C2C H2C1 109.3 . . ?
C1C C2C H2C2 109.3 . . ?
C2A C2C H2C2 109.3 . . ?
H2C1 C2C H2C2 107.9 . . ?
N3C C4C C5C 111.5(15) . . ?
N3C C4C H4C 124.3 . . ?
C5C C4C H4C 124.3 . . ?
C4C C5C N1C 102.4(15) . . ?
C4C C5C H5C 128.8 . . ?
N1C C5C H5C 128.8 . . ?
N1D N2D N3D 107.8(16) . . ?
C5D N3D N2D 106.7(16) . . ?
C5D N3D Fe2 132.1(15) . . ?
N2D N3D Fe2 119.9(10) . . ?
N2D N1D C4D 111.7(16) . . ?
N2D N1D C1D 126(2) . 1_655 ?
C4D N1D C1D 121.9(18) . 1_655 ?
N1D C1D C2D 112(2) 1_455 . ?
N1D C1D H1D1 109.1 1_455 . ?
C2D C1D H1D1 109.1 . . ?
N1D C1D H1D2 109.1 1_455 . ?
C2D C1D H1D2 109.1 . . ?
H1D1 C1D H1D2 107.8 . . ?
C2F C2D C1D 135.8(19) . . ?
C2F C2D H2D1 103.2 . . ?
C1D C2D H2D1 103.2 . . ?
C2F C2D H2D2 103.2 . . ?
C1D C2D H2D2 103.2 . . ?
H2D1 C2D H2D2 105.2 . . ?
C5D C4D N1D 99.4(19) . . ?
C5D C4D H4D 130.3 . . ?
N1D C4D H4D 130.3 . . ?
N3D C5D C4D 114(3) . . ?
N3D C5D H5D 122.8 . . ?
C4D C5D H5D 122.8 . . ?
N2E N1E C5E 110.0(11) . . ?
N2E N1E C1E 125.2(12) . . ?
C5E N1E C1E 124.5(13) . . ?
N1E N2E N3E 109.0(12) . . ?
N2E N3E C4E 106.3(11) . . ?
N2E N3E Fe3 122.5(9) . . ?
C4E N3E Fe3 130.3(8) . . ?
N1E C1E C2E 104.5(11) . . ?
N1E C1E H1E1 110.9 . . ?
C2E C1E H1E1 110.9 . . ?
N1E C1E H1E2 110.9 . . ?
C2E C1E H1E2 110.9 . . ?
H1E1 C1E H1E2 108.9 . . ?
C2B C2E C1E 122.2(12) . . ?
C2B C2E H2E1 106.8 . . ?
C1E C2E H2E1 106.8 . . ?
C2B C2E H2E2 106.8 . . ?
C1E C2E H2E2 106.8 . . ?
H2E1 C2E H2E2 106.6 . . ?
C5E C4E N3E 105.5(13) . . ?
C5E C4E H4E 127.2 . . ?
N3E C4E H4E 127.2 . . ?
N1E C5E C4E 108.7(13) . . ?
N1E C5E H5E 125.7 . . ?
C4E C5E H5E 125.7 . . ?
N3F N2F N1F 104.4(13) . . ?
N2F N3F C4F 113.5(15) . . ?
N2F N3F Fe3 123.0(11) . . ?
C4F N3F Fe3 121.4(12) . . ?
N2F N1F C5F 110.0(9) . . ?
N2F N1F C1F 112.1(18) . . ?
C5F N1F C1F 137.6(17) . . ?
C2F C1F N1F 112.2(10) . . ?
C2F C1F H1F1 109.2 . . ?
N1F C1F H1F1 109.2 . . ?
C2F C1F H1F2 109.2 . . ?
N1F C1F H1F2 109.2 . . ?
H1F1 C1F H1F2 107.9 . . ?
C2D C2F C1F 124.6(15) . . ?
C2D C2F H2F1 106.2 . . ?
C1F C2F H2F1 106.2 . . ?
C2D C2F H2F2 106.2 . . ?
C1F C2F H2F2 106.2 . . ?
H2F1 C2F H2F2 106.4 . . ?
C5F C4F N3F 99.2(18) . . ?
C5F C4F H4F 130.4 . . ?
N3F C4F H4F 130.4 . . ?
C4F C5F N1F 110.2(17) . . ?
C4F C5F H5F 124.9 . . ?
N1F C5F H5F 124.9 . . ?

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
O3A S9A C9A F3A -55.7 . . . . ?
O2A S9A C9A F3A -174.8 . . . . ?
O1A S9A C9A F3A 63.3 . . . . ?
O3A S9A C9A F1A -176.2 . . . . ?
O2A S9A C9A F1A 64.7 . . . . ?
O1A S9A C9A F1A -57.1 . . . . ?
O3A S9A C9A F2A 66.1 . . . . ?
O2A S9A C9A F2A -53.0 . . . . ?
O1A S9A C9A F2A -174.8 . . . . ?
O6A S9B C9B F5A -55.6 . . . . ?
O4A S9B C9B F5A -174.8 . . . . ?
O5A S9B C9B F5A 63.3 . . . . ?
O6A S9B C9B F4A -176.2 . . . . ?
O4A S9B C9B F4A 64.6 . . . . ?
O5A S9B C9B F4A -57.3 . . . . ?
O6A S9B C9B F6A 66.2 . . . . ?
O4A S9B C9B F6A -53.0 . . . . ?
O5A S9B C9B F6A -174.9 . . . . ?
O8A S9C C9C F8A -174.7 . . . . ?
O7A S9C C9C F8A 64.9 . . . . ?
O9A S9C C9C F8A -55.2 . . . . ?
O8A S9C C9C F9A -54.4 . . . . ?
O7A S9C C9C F9A -174.8 . . . . ?
O9A S9C C9C F9A 65.1 . . . . ?
O8A S9C C9C F7A 64.3 . . . . ?
O7A S9C C9C F7A -56.1 . . . . ?
O9A S9C C9C F7A -176.3 . . . . ?
O3B S8C C89 F1B 18(2) . . . . ?
O1B S8C C89 F1B -98(2) . . . . ?
O2B S8C C89 F1B 161(2) . . . . ?
O3B S8C C89 F3B 130.2(16) . . . . ?
O1B S8C C89 F3B 14.2(16) . . . . ?
O2B S8C C89 F3B -87.0(17) . . . . ?
O3B S8C C89 F2B -130(2) . . . . ?
O1B S8C C89 F2B 114(2) . . . . ?
O2B S8C C89 F2B 13(2) . . . . ?
O5B S8D C88 F5B -149.1(16) . . . . ?
O4B S8D C88 F5B -25.8(17) . . . . ?
O6B S8D C88 F5B 76.7(19) . . . . ?
O5B S8D C88 F6B -39(2) . . . . ?
O4B S8D C88 F6B 85(2) . . . . ?
O6B S8D C88 F6B -173(2) . . . . ?
O5B S8D C88 F4B 89(2) . . . . ?
O4B S8D C88 F4B -148.0(19) . . . . ?
O6B S8D C88 F4B -45(2) . . . . ?
N1A N2A N3A C4A -2.7(15) . . . . ?
N1A N2A N3A Fe1 169.1(8) . . . . ?
N3A N2A N1A C5A 0.7(16) . . . . ?
N3A N2A N1A C1A -179.5(12) . . . . ?
N2A N1A C1A C2A 89(2) . . . . ?
C5A N1A C1A C2A -91(2) . . . . ?
N1A C1A C2A C2C -58(2) . . . . ?
N2A N3A C4A C5A 3.6(15) . . . . ?
Fe1 N3A C4A C5A -167.4(9) . . . . ?
N3A C4A C5A N1A -3.0(15) . . . . ?
N2A N1A C5A C4A 1.5(17) . . . . ?
C1A N1A C5A C4A -178.3(13) . . . . ?
C5B N1B N2B N3B 2.7(16) . . . . ?
C1B N1B N2B N3B 176.5(11) . . . . ?
N1B N2B N3B C4B -0.2(14) . . . . ?
N1B N2B N3B Fe1 -169.5(7) . . . . ?
C5B N1B C1B C2B 80(2) . . . . ?
N2B N1B C1B C2B -92.2(16) . . . . ?
N1B C1B C2B C2E 72.5(19) . . . . ?
N2B N3B C4B C5B -2.5(17) . . . . ?
Fe1 N3B C4B C5B 166.2(10) . . . . ?
N2B N1B C5B C4B -3.8(16) . . . . ?
C1B N1B C5B C4B -176.8(14) . . . . ?
N3B C4B C5B N1B 3.8(17) . . . . ?
C5C N1C N2C N3C 3(2) . . . . ?
C1C N1C N2C N3C 179.2(15) . . . . ?
N1C N2C N3C C4C 1.4(17) . . . . ?
N1C N2C N3C Fe2 170.0(10) . . . . ?
C5C N1C C1C C2C -84(3) . . . . ?
N2C N1C C1C C2C 101(2) . . . . ?
N1C C1C C2C C2A -58(2) . . . . ?
C1A C2A C2C C1C -94.4(14) . . . . ?
N2C N3C C4C C5C -5.0(19) . . . . ?
Fe2 N3C C4C C5C -172.6(11) . . . . ?
N3C C4C C5C N1C 6(2) . . . . ?
N2C N1C C5C C4C -5(2) . . . . ?
C1C N1C C5C C4C 179(2) . . . . ?
N1D N2D N3D C5D 2(2) . . . . ?
N1D N2D N3D Fe2 -166.3(11) . . . . ?
N3D N2D N1D C4D 1(2) . . . . ?
N3D N2D N1D C1D -169.7(17) . . . 1_655 ?
N1D C1D C2D C2F -11(4) 1_455 . . . ?
N2D N1D C4D C5D -3(2) . . . . ?
C1D N1D C4D C5D 168.0(18) 1_655 . . . ?
N2D N3D C5D C4D -4(2) . . . . ?
Fe2 N3D C5D C4D 162.1(15) . . . . ?
N1D C4D C5D N3D 4(2) . . . . ?
C5E N1E N2E N3E 0(2) . . . . ?
C1E N1E N2E N3E 173.5(13) . . . . ?
N1E N2E N3E C4E 4.5(18) . . . . ?
N1E N2E N3E Fe3 -165.7(10) . . . . ?
N2E N1E C1E C2E -96.1(16) . . . . ?
C5E N1E C1E C2E 76.9(19) . . . . ?
C1B C2B C2E C1E 62.0(16) . . . . ?
N1E C1E C2E C2B 76.2(17) . . . . ?
N2E N3E C4E C5E -6.8(17) . . . . ?
Fe3 N3E C4E C5E 162.3(11) . . . . ?
N2E N1E C5E C4E -4(2) . . . . ?
C1E N1E C5E C4E -178.1(14) . . . . ?
N3E C4E C5E N1E 6.7(19) . . . . ?
N1F N2F N3F C4F 5(2) . . . . ?
N1F N2F N3F Fe3 168.5(9) . . . . ?
N3F N2F N1F C5F 5(2) . . . . ?
N3F N2F N1F C1F 179.9(13) . . . . ?
N2F N1F C1F C2F 91(2) . . . . ?
C5F N1F C1F C2F -97(3) . . . . ?
C1D C2D C2F C1F -116(3) . . . . ?
N1F C1F C2F C2D -62(3) . . . . ?
N2F N3F C4F C5F -14(3) . . . . ?
Fe3 N3F C4F C5F -177.7(16) . . . . ?
N3F C4F C5F N1F 16(3) . . . . ?
N2F N1F C5F C4F -15(3) . . . . ?
C1F N1F C5F C4F 172(2) . . . . ?

_refine_diff_density_max         2.371
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.126



# start Validation Reply Form
_vrf_PLAT094_rb19_rb209b_8b_11_280K 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....4.49
 Report
RESPONSE: The measurement was performed using Cu radiation. 
Triflate anions are disordered.
;
_vrf_PLAT341_rb19_rb209b_8b_11_280K 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............0.0254
 Ang.
RESPONSE: There are correlations between refined parameters due
 to disorder.
;
_vrf_PLAT987_rb19_rb209b_8b_11_280K 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement Please
 Check
RESPONSE: BASF/TWIN was introduced into the refinement.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_rb15_bbtr_triflat_2c_14K_LIESST
_database_code_depnum_ccdc_archive 'CCDC 2116791'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;Institute of Physics, University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 F6 Fe N18 O6 S2'
_chemical_formula_weight         930.70

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'
Fe Fe 0.3463 0.8444 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.3002(4)
_cell_length_b                   19.3002(4)
_cell_length_c                   28.2386(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9109.6(5)
_cell_formula_units_Z            9
_cell_measurement_temperature    14(1)
_cell_measurement_reflns_used    10253
_cell_measurement_theta_min      2.4980
_cell_measurement_theta_max      37.6320

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             4302
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    0.566
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      14(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            20171
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.832
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4135
_reflns_number_gt                3965
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0735P)²+30.7317P] 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         4135
_refine_ls_number_parameters     333
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.057
_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
Fe2 Fe 0.3333 0.6667 0.51050(3) 0.0235(2) Uani 1 3 d S T P . .
Fe1 Fe 1.0000 1.0000 0.5000 0.0127(2) Uani 1 6 d S T P . .
N1 N 0.55774(16) 0.75673(16) 0.44244(9) 0.0226(6) Uani 1 1 d . . . . .
N2 N 0.50769(15) 0.75882(18) 0.47412(9) 0.0235(5) Uani 1 1 d . . . . .
N3 N 0.43611(16) 0.69905(16) 0.46400(10) 0.0239(6) Uani 1 1 d . . . . .
C1 C 0.64418(18) 0.8095(2) 0.44735(12) 0.0261(7) Uani 1 1 d . . . . .
H1A H 0.6551 0.8590 0.4641 0.031 Uiso 1 1 calc R U . . .
H1B H 0.6690 0.8246 0.4156 0.031 Uiso 1 1 calc R U . . .
C2 C 0.6808(2) 0.7676(2) 0.47501(12) 0.0278(7) Uani 1 1 d . . . . .
H2A H 0.6676 0.7172 0.4586 0.033 Uiso 1 1 calc R U . . .
H2B H 0.7398 0.8021 0.4747 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4415(2) 0.6588(2) 0.42628(12) 0.0276(7) Uani 1 1 d . . . . .
H4 H 0.3983 0.6129 0.4121 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5192(2) 0.6948(2) 0.41205(12) 0.0253(6) Uani 1 1 d . . . . .
H5 H 0.5413 0.6800 0.3866 0.030 Uiso 1 1 calc R U . . .
N11 N 0.4193(2) 0.5262(2) 0.57037(13) 0.0438(9) Uani 1 1 d . . . . .
N12 N 0.4267(2) 0.5881(2) 0.54554(12) 0.0372(7) Uani 1 1 d . . . . .
N13 N 0.36189(19) 0.59243(18) 0.55446(11) 0.0348(7) Uani 1 1 d . . . . .
C11 C 0.4809(4) 0.5029(3) 0.56775(17) 0.0580(13) Uani 1 1 d . . . . .
H11A H 0.4552 0.4446 0.5732 0.070 Uiso 0.470(9) 1 calc R U P A 1
H11B H 0.5199 0.5300 0.5936 0.070 Uiso 0.470(9) 1 calc R U P A 1
H11C H 0.4706 0.4625 0.5925 0.070 Uiso 0.530(9) 1 calc R U P A 2
H11D H 0.5340 0.5503 0.5741 0.070 Uiso 0.530(9) 1 calc R U P A 2
C12A C 0.5248(6) 0.5221(5) 0.5224(4) 0.0473(15) Uani 0.470(9) 1 d . . P A 1
H12A H 0.5687 0.5101 0.5257 0.057 Uiso 0.470(9) 1 calc R U P A 1
H12B H 0.5495 0.5804 0.5170 0.057 Uiso 0.470(9) 1 calc R U P A 1
C12B C 0.4819(6) 0.4684(5) 0.5192(3) 0.0473(15) Uani 0.530(9) 1 d . . P A 2
H12C H 0.5130 0.4403 0.5214 0.057 Uiso 0.530(9) 1 calc R U P A 2
H12D H 0.4265 0.4285 0.5102 0.057 Uiso 0.530(9) 1 calc R U P A 2
C14 C 0.3142(3) 0.5331(3) 0.58463(16) 0.0462(10) Uani 1 1 d . . . . .
H14 H 0.2638 0.5230 0.5963 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3505(3) 0.4908(3) 0.59543(17) 0.0495(11) Uani 1 1 d . . . . .
H15 H 0.3318 0.4460 0.6160 0.059 Uiso 1 1 calc R U . . .
N21 N 0.77446(15) 0.85430(16) 0.56378(8) 0.0192(5) Uani 1 1 d . . . . .
N22 N 0.82442(14) 0.91190(17) 0.53456(8) 0.0176(5) Uani 1 1 d . . . . .
N23 N 0.89673(14) 0.92549(14) 0.54494(8) 0.0165(5) Uani 1 1 d . . . . .
C21 C 0.68782(19) 0.8211(2) 0.55886(12) 0.0263(7) Uani 1 1 d . . . . .
H21A H 0.6770 0.8624 0.5457 0.032 Uiso 1 1 calc R U . . .
H21B H 0.6620 0.8052 0.5904 0.032 Uiso 1 1 calc R U . . .
C22 C 0.65280(19) 0.7486(2) 0.52607(12) 0.0288(7) Uani 1 1 d . . . . .
H22A H 0.6672 0.7095 0.5385 0.035 Uiso 1 1 calc R U . . .
H22B H 0.5937 0.7228 0.5267 0.035 Uiso 1 1 calc R U . . .
C24 C 0.89233(18) 0.87696(19) 0.58087(10) 0.0221(6) Uani 1 1 d . . . . .
H24 H 0.9360 0.8752 0.5951 0.027 Uiso 1 1 calc R U . . .
C25 C 0.8135(2) 0.8309(2) 0.59283(11) 0.0243(7) Uani 1 1 d . . . . .
H25 H 0.7913 0.7909 0.6167 0.029 Uiso 1 1 calc R U . . .
S99A S 0.65199(7) 0.62482(6) 0.65487(5) 0.0252(3) Uani 0.796(3) 1 d D . P B 3
C99A C 0.68405(13) 0.55462(15) 0.67518(8) 0.0269(9) Uani 0.796(3) 1 d D U P B 3
F1A F 0.64736(19) 0.48611(15) 0.65188(10) 0.0445(7) Uani 0.796(3) 1 d D . P B 3
F2A F 0.66643(17) 0.53796(16) 0.72046(8) 0.0334(6) Uani 0.796(3) 1 d D . P B 3
F3A F 0.76188(13) 0.58539(15) 0.66933(8) 0.0299(6) Uani 0.796(3) 1 d D . P B 3
O1A O 0.56805(9) 0.58229(18) 0.66493(10) 0.0335(7) Uani 0.796(3) 1 d D . P B 3
O2A O 0.69949(18) 0.69507(13) 0.68249(10) 0.0300(8) Uani 0.796(3) 1 d D . P B 3
O3A O 0.6731(2) 0.6326(2) 0.60575(6) 0.0405(8) Uani 0.796(3) 1 d D . P B 3
S99B S 0.6680(5) 0.6350(5) 0.6721(2) 0.105(5) Uani 0.204(3) 1 d D . P B 4
C99B C 0.6388(7) 0.5330(6) 0.6543(4) 0.037(4) Uani 0.204(3) 1 d D U P B 4
F1B F 0.6796(7) 0.5075(6) 0.6795(4) 0.0445(7) Uani 0.204(3) 1 d D . P B 4
F2B F 0.6551(8) 0.5318(8) 0.6092(3) 0.054(3) Uani 0.204(3) 1 d D . P B 4
F3B F 0.5621(6) 0.4827(7) 0.6618(4) 0.054(4) Uani 0.204(3) 1 d D . P B 4
O1B O 0.7519(6) 0.6787(9) 0.6624(6) 0.064(5) Uani 0.204(3) 1 d D . P B 4
O2B O 0.6202(8) 0.6547(8) 0.6414(5) 0.057(5) Uani 0.204(3) 1 d D . P B 4
O3B O 0.6429(7) 0.6255(8) 0.7200(3) 0.0405(8) Uani 0.204(3) 1 d D . P B 4


_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
Fe2 N13 2.165(3) . ?
Fe2 N13 2.165(3) 3_565 ?
Fe2 N13 2.165(3) 2_665 ?
Fe2 N3 2.193(3) . ?
Fe2 N3 2.193(3) 2_665 ?
Fe2 N3 2.193(3) 3_565 ?
Fe1 N23 2.187(2) 12_656 ?
Fe1 N23 2.187(2) 3_675 ?
Fe1 N23 2.187(2) . ?
Fe1 N23 2.187(2) 10_776 ?
Fe1 N23 2.188(2) 2_765 ?
Fe1 N23 2.188(2) 11_566 ?
N1 N2 1.332(4) . ?
N1 C5 1.352(4) . ?
N1 C1 1.463(4) . ?
N2 N3 1.314(4) . ?
N3 C4 1.353(4) . ?
C1 C2 1.528(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C22 1.519(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.360(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
N11 N12 1.329(4) . ?
N11 C15 1.350(6) . ?
N11 C11 1.468(6) . ?
N12 N13 1.319(5) . ?
N13 C14 1.352(5) . ?
C11 C12A 1.476(13) . ?
C11 C12B 1.529(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C12A C12A 1.559(19) 10_666 ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12B C12B 1.516(18) 10_666 ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C14 C15 1.351(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N21 N22 1.332(3) . ?
N21 C25 1.336(4) . ?
N21 C21 1.468(4) . ?
N22 N23 1.318(3) . ?
N23 C24 1.354(4) . ?
C21 C22 1.526(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C25 1.366(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
S99A O2A 1.4297(10) . ?
S99A O1A 1.4316(10) . ?
S99A O3A 1.4324(10) . ?
S99A C99A 1.840(3) . ?
C99A F3A 1.3207(10) . ?
C99A F2A 1.3209(10) . ?
C99A F1A 1.3215(10) . ?
S99B O3B 1.419(8) . ?
S99B O1B 1.429(9) . ?
S99B O2B 1.447(8) . ?
S99B C99B 1.826(9) . ?
C99B F2B 1.316(9) . ?
C99B F3B 1.321(9) . ?
C99B F1B 1.324(9) . ?

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
N13 Fe2 N13 90.39(13) . 3_565 ?
N13 Fe2 N13 90.39(13) . 2_665 ?
N13 Fe2 N13 90.39(13) 3_565 2_665 ?
N13 Fe2 N3 92.21(11) . . ?
N13 Fe2 N3 177.40(10) 3_565 . ?
N13 Fe2 N3 89.56(11) 2_665 . ?
N13 Fe2 N3 177.39(10) . 2_665 ?
N13 Fe2 N3 89.56(10) 3_565 2_665 ?
N13 Fe2 N3 92.21(11) 2_665 2_665 ?
N3 Fe2 N3 87.84(10) . 2_665 ?
N13 Fe2 N3 89.56(11) . 3_565 ?
N13 Fe2 N3 92.21(11) 3_565 3_565 ?
N13 Fe2 N3 177.40(11) 2_665 3_565 ?
N3 Fe2 N3 87.84(10) . 3_565 ?
N3 Fe2 N3 87.84(10) 2_665 3_565 ?
N23 Fe1 N23 180.00(13) 12_656 3_675 ?
N23 Fe1 N23 90.28(9) 12_656 . ?
N23 Fe1 N23 89.72(9) 3_675 . ?
N23 Fe1 N23 89.72(9) 12_656 10_776 ?
N23 Fe1 N23 90.28(9) 3_675 10_776 ?
N23 Fe1 N23 180.00(10) . 10_776 ?
N23 Fe1 N23 90.28(9) 12_656 2_765 ?
N23 Fe1 N23 89.72(9) 3_675 2_765 ?
N23 Fe1 N23 89.72(9) . 2_765 ?
N23 Fe1 N23 90.28(9) 10_776 2_765 ?
N23 Fe1 N23 89.72(9) 12_656 11_566 ?
N23 Fe1 N23 90.28(9) 3_675 11_566 ?
N23 Fe1 N23 90.28(9) . 11_566 ?
N23 Fe1 N23 89.72(9) 10_776 11_566 ?
N23 Fe1 N23 180.0 2_765 11_566 ?
N2 N1 C5 111.5(3) . . ?
N2 N1 C1 120.5(3) . . ?
C5 N1 C1 127.4(3) . . ?
N3 N2 N1 106.7(3) . . ?
N2 N3 C4 109.0(3) . . ?
N2 N3 Fe2 121.6(2) . . ?
C4 N3 Fe2 128.8(2) . . ?
N1 C1 C2 110.4(3) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C22 C2 C1 114.2(3) . . ?
C22 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C22 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N3 C4 C5 108.7(3) . . ?
N3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
N1 C5 C4 104.1(3) . . ?
N1 C5 H5 128.0 . . ?
C4 C5 H5 128.0 . . ?
N12 N11 C15 111.6(4) . . ?
N12 N11 C11 120.6(4) . . ?
C15 N11 C11 127.8(4) . . ?
N13 N12 N11 106.1(4) . . ?
N12 N13 C14 109.4(3) . . ?
N12 N13 Fe2 119.7(3) . . ?
C14 N13 Fe2 129.1(3) . . ?
N11 C11 C12A 114.7(5) . . ?
N11 C11 C12B 111.6(4) . . ?
N11 C11 H11A 108.6 . . ?
C12A C11 H11A 108.6 . . ?
N11 C11 H11B 108.6 . . ?
C12A C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
N11 C11 H11C 109.3 . . ?
C12B C11 H11C 109.3 . . ?
N11 C11 H11D 109.3 . . ?
C12B C11 H11D 109.3 . . ?
H11C C11 H11D 108.0 . . ?
C11 C12A C12A 116.7(11) . 10_666 ?
C11 C12A H12A 108.1 . . ?
C12A C12A H12A 108.1 10_666 . ?
C11 C12A H12B 108.1 . . ?
C12A C12A H12B 108.1 10_666 . ?
H12A C12A H12B 107.3 . . ?
C12B C12B C11 113.1(8) 10_666 . ?
C12B C12B H12C 109.0 10_666 . ?
C11 C12B H12C 109.0 . . ?
C12B C12B H12D 109.0 10_666 . ?
C11 C12B H12D 109.0 . . ?
H12C C12B H12D 107.8 . . ?
C15 C14 N13 108.4(4) . . ?
C15 C14 H14 125.8 . . ?
N13 C14 H14 125.8 . . ?
N11 C15 C14 104.5(4) . . ?
N11 C15 H15 127.7 . . ?
C14 C15 H15 127.7 . . ?
N22 N21 C25 111.5(3) . . ?
N22 N21 C21 119.8(2) . . ?
C25 N21 C21 128.5(3) . . ?
N23 N22 N21 106.3(2) . . ?
N22 N23 C24 109.6(2) . . ?
N22 N23 Fe1 121.87(19) . . ?
C24 N23 Fe1 127.6(2) . . ?
N21 C21 C22 110.1(3) . . ?
N21 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N21 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C2 C22 C21 114.4(3) . . ?
C2 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C2 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
N23 C24 C25 107.4(3) . . ?
N23 C24 H24 126.3 . . ?
C25 C24 H24 126.3 . . ?
N21 C25 C24 105.2(3) . . ?
N21 C25 H25 127.4 . . ?
C24 C25 H25 127.4 . . ?
O2A S99A O1A 116.1(2) . . ?
O2A S99A O3A 114.5(2) . . ?
O1A S99A O3A 115.7(2) . . ?
O2A S99A C99A 103.65(16) . . ?
O1A S99A C99A 102.51(16) . . ?
O3A S99A C99A 101.33(18) . . ?
F3A C99A F2A 109.1(2) . . ?
F3A C99A F1A 107.9(3) . . ?
F2A C99A F1A 107.1(3) . . ?
F3A C99A S99A 110.82(19) . . ?
F2A C99A S99A 109.9(2) . . ?
F1A C99A S99A 111.9(2) . . ?
O3B S99B O1B 118.1(9) . . ?
O3B S99B O2B 112.5(9) . . ?
O1B S99B O2B 114.4(9) . . ?
O3B S99B C99B 102.9(7) . . ?
O1B S99B C99B 103.4(8) . . ?
O2B S99B C99B 103.0(7) . . ?
F2B C99B F3B 109.4(10) . . ?
F2B C99B F1B 108.8(9) . . ?
F3B C99B F1B 107.3(9) . . ?
F2B C99B S99B 109.8(8) . . ?
F3B C99B S99B 112.1(8) . . ?
F1B C99B S99B 109.4(8) . . ?

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
C5 N1 N2 N3 -1.0(3) . . . . ?
C1 N1 N2 N3 -172.3(3) . . . . ?
N1 N2 N3 C4 0.8(3) . . . . ?
N1 N2 N3 Fe2 172.74(19) . . . . ?
N2 N1 C1 C2 92.2(3) . . . . ?
C5 N1 C1 C2 -77.7(4) . . . . ?
N1 C1 C2 C22 -64.7(4) . . . . ?
N2 N3 C4 C5 -0.4(4) . . . . ?
Fe2 N3 C4 C5 -171.5(2) . . . . ?
N2 N1 C5 C4 0.8(4) . . . . ?
C1 N1 C5 C4 171.4(3) . . . . ?
N3 C4 C5 N1 -0.2(4) . . . . ?
C15 N11 N12 N13 -0.3(4) . . . . ?
C11 N11 N12 N13 178.6(4) . . . . ?
N11 N12 N13 C14 -0.2(4) . . . . ?
N11 N12 N13 Fe2 -166.4(2) . . . . ?
N12 N11 C11 C12A -28.8(7) . . . . ?
C15 N11 C11 C12A 149.9(6) . . . . ?
N12 N11 C11 C12B -69.0(6) . . . . ?
C15 N11 C11 C12B 109.7(6) . . . . ?
N11 C11 C12A C12A -64.6(10) . . . 10_666 ?
N11 C11 C12B C12B 73.9(10) . . . 10_666 ?
N12 N13 C14 C15 0.7(5) . . . . ?
Fe2 N13 C14 C15 165.1(3) . . . . ?
N12 N11 C15 C14 0.7(5) . . . . ?
C11 N11 C15 C14 -178.1(4) . . . . ?
N13 C14 C15 N11 -0.8(5) . . . . ?
C25 N21 N22 N23 0.2(3) . . . . ?
C21 N21 N22 N23 -175.6(3) . . . . ?
N21 N22 N23 C24 -0.5(3) . . . . ?
N21 N22 N23 Fe1 169.37(17) . . . . ?
N22 N21 C21 C22 91.6(3) . . . . ?
C25 N21 C21 C22 -83.4(4) . . . . ?
C1 C2 C22 C21 -73.6(3) . . . . ?
N21 C21 C22 C2 -66.0(4) . . . . ?
N22 N23 C24 C25 0.5(3) . . . . ?
Fe1 N23 C24 C25 -168.6(2) . . . . ?
N22 N21 C25 C24 0.1(3) . . . . ?
C21 N21 C25 C24 175.4(3) . . . . ?
N23 C24 C25 N21 -0.4(4) . . . . ?
O2A S99A C99A F3A -57.5(2) . . . . ?
O1A S99A C99A F3A -178.7(2) . . . . ?
O3A S99A C99A F3A 61.4(2) . . . . ?
O2A S99A C99A F2A 63.1(2) . . . . ?
O1A S99A C99A F2A -58.1(2) . . . . ?
O3A S99A C99A F2A -177.9(2) . . . . ?
O2A S99A C99A F1A -178.0(2) . . . . ?
O1A S99A C99A F1A 60.8(2) . . . . ?
O3A S99A C99A F1A -59.1(3) . . . . ?
O3B S99B C99B F2B 176.9(10) . . . . ?
O1B S99B C99B F2B -59.6(11) . . . . ?
O2B S99B C99B F2B 59.8(11) . . . . ?
O3B S99B C99B F3B 55.1(10) . . . . ?
O1B S99B C99B F3B 178.6(10) . . . . ?
O2B S99B C99B F3B -62.0(11) . . . . ?
O3B S99B C99B F1B -63.8(10) . . . . ?
O1B S99B C99B F1B 59.7(11) . . . . ?
O2B S99B C99B F1B 179.1(10) . . . . ?

_refine_diff_density_max         1.977
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.083

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_rb19_rb209_8a_100K
_database_code_depnum_ccdc_archive 'CCDC 2116788'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;Institute of Physics, University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_rb19_rb209_8a_100K  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       6.45 Report
RESPONSE: The measurement was performed using Cu radiation.  Triflate anions are severely disordered.
;
_vrf_PLAT097_rb19_rb209_8a_100K  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.09 eA-3
RESPONSE: The measurement was performed using Cu radiation.  Triflate anions are severely disordered.
;
_vrf_PLAT341_rb19_rb209_8a_100K  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01693 Ang.
RESPONSE: There are correlations between refined parameters  due to disorder.
;
_vrf_PLAT987_rb19_rb209_8a_100K  
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: BASF/TWIN was introduced into the refinement.
;
# Added during the CSD deposition process: Tuesday 19 October 2021 06:20 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 F6 Fe N18 O6 S2'
_chemical_formula_weight         930.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

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

_cell_length_a                   19.04230(10)
_cell_length_b                   19.04230(10)
_cell_length_c                   19.1734(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6021.00(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    16820
_cell_measurement_theta_min      3.4900
_cell_measurement_theta_max      73.4640

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             2868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.806
_shelx_estimated_absorpt_T_min   0.514
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            42832
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.612
_diffrn_reflns_theta_max         73.555
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7986
_reflns_number_gt                7104
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.995

_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1703P)²+7.2661P] 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_abs_structure_details 
;
 Flack x determined using 3149 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.084(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7986
_refine_ls_number_parameters     535
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2327
_refine_ls_wR_factor_gt          0.2153
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.005

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 0.0000 0.0000 0.0571(2) 0.0141(3) Uani 1 3 d S T P . .
Fe2 Fe 0.6667 0.3333 0.0615(2) 0.0189(6) Uani 1 3 d S T P . .
Fe3 Fe 0.3333 0.6667 0.0525(2) 0.0176(5) Uani 1 3 d S T P . .
N1A N 0.2189(4) 0.1383(4) 0.1480(4) 0.0257(15) Uani 1 1 d . . . . .
N2A N 0.1703(4) 0.0839(4) 0.1045(3) 0.0187(13) Uani 1 1 d . . . . .
N3A N 0.0948(4) 0.0707(4) 0.1174(3) 0.0220(13) Uani 1 1 d . . . . .
C1A C 0.3049(5) 0.1698(5) 0.1477(5) 0.0285(18) Uani 1 1 d . . . . .
H1A1 H 0.3173 0.1290 0.1285 0.034 Uiso 1 1 calc R U . . .
H1A2 H 0.3264 0.1831 0.1958 0.034 Uiso 1 1 calc R U . . .
C2A C 0.3436(5) 0.2456(6) 0.1029(6) 0.041(2) Uani 1 1 d . . . . .
H2A1 H 0.3296 0.2846 0.1236 0.049 Uiso 1 1 calc R U . . .
H2A2 H 0.4031 0.2700 0.1068 0.049 Uiso 1 1 calc R U . . .
C4A C 0.0977(5) 0.1182(5) 0.1714(4) 0.0259(17) Uani 1 1 d . . . . .
H4A H 0.0526 0.1193 0.1915 0.031 Uiso 1 1 calc R U . . .
C5A C 0.1771(5) 0.1645(5) 0.1920(5) 0.0283(18) Uani 1 1 d . . . . .
H5A H 0.1988 0.2046 0.2275 0.034 Uiso 1 1 calc R U . . .
N1B N 0.0766(5) 0.2161(4) -0.0379(4) 0.0253(15) Uani 1 1 d . . . . .
N2B N 0.0848(5) 0.1655(4) 0.0096(3) 0.0255(15) Uani 1 1 d . . . . .
N3B N 0.0231(4) 0.0957(4) -0.0021(4) 0.0175(12) Uani 1 1 d . . . . .
C1B C 0.1360(7) 0.3046(6) -0.0313(7) 0.0427(18) Uani 1 1 d . . . . .
H1B1 H 0.1519 0.3285 -0.0785 0.051 Uiso 1 1 calc R U . . .
H1B2 H 0.1853 0.3118 -0.0076 0.051 Uiso 1 1 calc R U . . .
C2B C 0.1018(7) 0.3501(6) 0.0097(7) 0.0427(18) Uani 1 1 d . . . . .
H2B1 H 0.0504 0.3402 -0.0119 0.051 Uiso 1 1 calc R U . . .
H2B2 H 0.1408 0.4091 0.0081 0.051 Uiso 1 1 calc R U . . .
C4B C -0.0216(6) 0.1019(6) -0.0548(4) 0.0304(19) Uani 1 1 d . . . . .
H4B H -0.0706 0.0586 -0.0730 0.037 Uiso 1 1 calc R U . . .
C5B C 0.0143(7) 0.1777(6) -0.0765(5) 0.034(2) Uani 1 1 d . . . . .
H5B H -0.0028 0.1993 -0.1132 0.041 Uiso 1 1 calc R U . . .
N1C N 0.4483(4) 0.2507(5) -0.0267(4) 0.0324(17) Uani 1 1 d . . . . .
N2C N 0.4995(5) 0.2478(5) 0.0173(4) 0.0332(17) Uani 1 1 d . . . . .
N3C N 0.5717(4) 0.3069(4) 0.0030(4) 0.0235(14) Uani 1 1 d . . . . .
C1C C 0.3573(6) 0.1913(7) -0.0198(6) 0.048(3) Uani 1 1 d . . . . .
H1C1 H 0.3472 0.1402 0.0026 0.058 Uiso 1 1 calc R U . . .
H1C2 H 0.3307 0.1785 -0.0661 0.058 Uiso 1 1 calc R U . . .
C2C C 0.3235(5) 0.2385(6) 0.0290(6) 0.041(2) Uani 1 1 d . . . . .
H2C1 H 0.3448 0.2939 0.0100 0.049 Uiso 1 1 calc R U . . .
H2C2 H 0.2637 0.2101 0.0246 0.049 Uiso 1 1 calc R U . . .
C4C C 0.5633(7) 0.3481(7) -0.0522(4) 0.034(2) Uani 1 1 d . . . . .
H4C H 0.6057 0.3950 -0.0739 0.041 Uiso 1 1 calc R U . . .
C5C C 0.4848(7) 0.3107(7) -0.0700(5) 0.037(2) Uani 1 1 d . . . . .
H5C H 0.4609 0.3251 -0.1067 0.044 Uiso 1 1 calc R U . . .
N1D N 0.8865(6) 0.4222(5) 0.1516(4) 0.0377(19) Uani 1 1 d . . . . .
N2D N 0.8349(5) 0.4263(5) 0.1099(4) 0.0313(17) Uani 1 1 d . . . . .
N3D N 0.7627(5) 0.3620(5) 0.1221(4) 0.0259(14) Uani 1 1 d . . . . .
C1D C -0.0306(6) 0.4865(8) 0.1543(7) 0.049(3) Uani 1 1 d . . . . .
H1D1 H 0.0038 0.4646 0.1710 0.059 Uiso 1 1 calc R U . . .
H1D2 H -0.0257 0.5280 0.1881 0.059 Uiso 1 1 calc R U . . .
C2D C -0.0007(9) 0.5253(8) 0.0851(9) 0.058(3) Uani 1 1 d . U . . .
H2D1 H -0.0350 0.5477 0.0691 0.069 Uiso 1 1 calc R U . . .
H2D2 H 0.0552 0.5714 0.0907 0.069 Uiso 1 1 calc R U . . .
C4D C 0.8470(7) 0.3558(7) 0.1948(6) 0.045(2) Uani 1 1 d . . . . .
H4D H 0.8700 0.3404 0.2316 0.054 Uiso 1 1 calc R U . . .
C5D C 0.7688(6) 0.3171(6) 0.1738(6) 0.039(2) Uani 1 1 d . . . . .
H5D H 0.7261 0.2677 0.1920 0.047 Uiso 1 1 calc R U . . .
N1E N 0.1969(5) 0.4450(5) 0.1419(4) 0.0305(17) Uani 1 1 d . . . . .
N2E N 0.2529(4) 0.4966(4) 0.0961(4) 0.0269(15) Uani 1 1 d . . . . .
N3E N 0.2637(5) 0.5687(5) 0.1119(4) 0.0277(16) Uani 1 1 d . . . . .
C1E C 0.1608(7) 0.3590(6) 0.1321(6) 0.041(3) Uani 1 1 d . . . . .
H1E1 H 0.1496 0.3331 0.1787 0.049 Uiso 1 1 calc R U . . .
H1E2 H 0.2010 0.3484 0.1089 0.049 Uiso 1 1 calc R U . . .
C2E C 0.0854(7) 0.3192(6) 0.0914(7) 0.047(3) Uani 1 1 d . . . . .
H2E1 H 0.0453 0.3314 0.1124 0.057 Uiso 1 1 calc R U . . .
H2E2 H 0.0626 0.2597 0.0928 0.057 Uiso 1 1 calc R U . . .
C4E C 0.2168(6) 0.5646(5) 0.1662(5) 0.0278(18) Uani 1 1 d . . . . .
H4E H 0.2152 0.6090 0.1872 0.033 Uiso 1 1 calc R U . . .
C5E C 0.1708(6) 0.4832(5) 0.1862(5) 0.032(2) Uani 1 1 d . . . . .
H5E H 0.1310 0.4601 0.2219 0.038 Uiso 1 1 calc R U . . .
N3F N 0.2387 0.6401 -0.0056 0.026 Uani 1 1 d . . . . .
N2F N 0.1693 0.5762 0.0058 0.031 Uani 1 1 d . . . . .
N1F N 0.1160(4) 0.5789(5) -0.0422(4) 0.0308(17) Uani 1 1 d . . . . .
C1F C 0.0291(7) 0.5090(10) -0.0420(6) 0.068(4) Uani 1 1 d . . . . .
H1F1 H 0.0247 0.4667 -0.0747 0.082 Uiso 1 1 calc R U . . .
H1F2 H -0.0069 0.5288 -0.0593 0.082 Uiso 1 1 calc R U . . .
C2F C -0.0003(6) 0.4707(10) 0.0305(7) 0.068(4) Uani 1 1 d . . . . .
H2F1 H -0.0561 0.4242 0.0258 0.082 Uiso 1 1 calc R U . . .
H2F2 H 0.0346 0.4490 0.0465 0.082 Uiso 1 1 calc R U . . .
C5F C 0.1518(7) 0.6419(7) -0.0821(6) 0.045(3) Uani 1 1 d . U . . .
H5F H 0.1282 0.6567 -0.1188 0.054 Uiso 1 1 calc R U . . .
C4F C 0.2296 0.6824 -0.0604 0.040 Uani 1 1 d . . . . .
H4F H 0.2713 0.7318 -0.0796 0.048 Uiso 1 1 calc R U . . .
S9A S 0.3398(5) 0.3712(4) 0.3321(4) 0.0403(7) Uani 0.409(8) 1 d D . P A 1
O3A O 0.3367(10) 0.3896(14) 0.4026(8) 0.058(3) Uani 0.409(8) 1 d D . P A 1
C9A C 0.3126(17) 0.439(2) 0.2875(14) 0.057(4) Uiso 0.409(8) 1 d D . P A 1
F3A F 0.3351(16) 0.4512(18) 0.2213(10) 0.072(3) Uani 0.409(8) 1 d D . P A 1
S9B S 0.3424(3) 0.3721(3) 0.2847(3) 0.0403(7) Uani 0.591(8) 1 d D . P A 2
O4A O 0.3292(8) 0.3842(11) 0.2120(6) 0.058(3) Uani 0.591(8) 1 d D . P A 2
F4A F 0.3248(9) 0.4442(10) 0.3958(5) 0.072(3) Uani 0.591(8) 1 d D . P A 2
C9B C 0.3229(16) 0.4448(15) 0.3252(13) 0.057(4) Uiso 0.591(8) 1 d D . P A 2
O1A O 0.4225(3) 0.4012(4) 0.3050(6) 0.064(2) Uani 1 1 d D . . . .
O2A O 0.2836(4) 0.2909(4) 0.3094(7) 0.085(3) Uani 1 1 d D . . . .
F1A F 0.3625(6) 0.5162(4) 0.3036(8) 0.172(8) Uani 1 1 d D . . . .
F2A F 0.2407(5) 0.4195(6) 0.3133(7) 0.097(3) Uani 1 1 d D . . . .
S8C S 0.2902(8) 0.3118(7) 0.8198(6) 0.029(2) Uani 0.480(9) 1 d D . P B 3
O3B O 0.3647(9) 0.3294(10) 0.7874(8) 0.0365(10) Uani 0.480(9) 1 d . . P B 3
O2B O 0.2955(10) 0.3015(10) 0.8957(8) 0.0365(10) Uani 0.480(9) 1 d D . P B 3
F2B F 0.1467(8) 0.1786(10) 0.7853(8) 0.0430(12) Uani 0.480(9) 1 d D . P B 3
F3B F 0.2072(11) 0.2016(11) 0.8850(8) 0.0430(12) Uani 0.480(9) 1 d D . P B 3
S8D S 0.2945(8) 0.3160(8) 0.7952(6) 0.034(2) Uani 0.520(9) 1 d . . P B 4
O4B O 0.3166(9) 0.3182(9) 0.7247(9) 0.0365(10) Uani 0.520(9) 1 d . . P B 4
O5B O 0.3582(10) 0.3373(9) 0.8457(8) 0.0365(10) Uani 0.520(9) 1 d . . P B 4
F5B F 0.2043(10) 0.2038(10) 0.7286(8) 0.0430(12) Uani 0.520(9) 1 d . . P B 4
F4B F 0.1581(8) 0.1849(9) 0.8394(7) 0.0430(12) Uani 0.520(9) 1 d . . P B 4
O1B O 0.2476(3) 0.3553(3) 0.8052(7) 0.0365(10) Uani 1 1 d D . . . .
C98 C 0.2208(5) 0.2100(5) 0.8115(9) 0.046(3) Uani 1 1 d D . . . .
F1B F 0.2511(3) 0.1601(3) 0.8061(7) 0.0485(12) Uani 1 1 d 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
Fe1 N3A 1.995(7) 3 ?
Fe1 N3A 1.995(7) . ?
Fe1 N3A 1.995(7) 5 ?
Fe1 N3B 2.001(6) 5 ?
Fe1 N3B 2.001(6) 3 ?
Fe1 N3B 2.001(6) . ?
Fe2 N3C 1.967(7) 5_665 ?
Fe2 N3C 1.967(7) . ?
Fe2 N3C 1.967(7) 3_655 ?
Fe2 N3D 1.999(7) . ?
Fe2 N3D 1.999(7) 5_665 ?
Fe2 N3D 1.999(7) 3_655 ?
Fe3 N3F 1.958(2) . ?
Fe3 N3F 1.958(2) 5_565 ?
Fe3 N3F 1.958(2) 3_665 ?
Fe3 N3E 2.016(7) . ?
Fe3 N3E 2.016(7) 5_565 ?
Fe3 N3E 2.016(7) 3_665 ?
N1A N2A 1.290(10) . ?
N1A C5A 1.411(13) . ?
N1A C1A 1.435(11) . ?
N2A N3A 1.352(9) . ?
N3A C4A 1.358(10) . ?
C1A C2A 1.516(13) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C2C 1.456(12) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C4A C5A 1.373(10) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
N1B C5B 1.273(14) . ?
N1B N2B 1.391(9) . ?
N1B C1B 1.493(12) . ?
N2B N3B 1.279(10) . ?
N3B C4B 1.363(11) . ?
C1B C2B 1.536(15) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C2E 1.647(12) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C4B C5B 1.319(14) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
N1C C5C 1.298(14) . ?
N1C N2C 1.310(11) . ?
N1C C1C 1.530(12) . ?
N2C N3C 1.298(11) . ?
N3C C4C 1.375(11) . ?
C1C C2C 1.636(18) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C4C C5C 1.338(15) . ?
C4C H4C 0.9500 . ?
C5C H5C 0.9500 . ?
N1D N2D 1.298(12) . ?
N1D C4D 1.379(15) . ?
N1D C1D 1.437(14) 1_655 ?
N2D N3D 1.328(11) . ?
N3D C5D 1.351(13) . ?
C1D N1D 1.437(14) 1_455 ?
C1D C2D 1.49(2) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C2F 1.478(14) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C4D C5D 1.351(15) . ?
C4D H4D 0.9500 . ?
C5D H5D 0.9500 . ?
N1E N2E 1.352(10) . ?
N1E C5E 1.363(11) . ?
N1E C1E 1.436(12) . ?
N2E N3E 1.318(11) . ?
N3E C4E 1.349(11) . ?
C1E C2E 1.468(17) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C4E C5E 1.400(12) . ?
C4E H4E 0.9500 . ?
C5E H5E 0.9500 . ?
N3F N2F 1.2901 . ?
N3F C4F 1.3869 . ?
N2F N1F 1.391(7) . ?
N1F C5F 1.293(15) . ?
N1F C1F 1.519(13) . ?
C1F C2F 1.54(2) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
C5F C4F 1.349(10) . ?
C5F H5F 0.9500 . ?
C4F H4F 0.9500 . ?
S9A O3A 1.407(11) . ?
S9A O2A 1.427(9) . ?
S9A O1A 1.474(9) . ?
S9A C9A 1.82(2) . ?
C9A F3A 1.322(19) . ?
C9A F2A 1.324(18) . ?
C9A F1A 1.33(4) . ?
S9B O1A 1.391(8) . ?
S9B O4A 1.454(10) . ?
S9B O2A 1.462(8) . ?
S9B C9B 1.781(18) . ?
F4A C9B 1.35(3) . ?
C9B F1A 1.25(3) . ?
C9B F2A 1.41(3) . ?
S8C O3B 1.43(2) . ?
S8C O1B 1.447(13) . ?
S8C O2B 1.480(16) . ?
S8C C98 1.722(15) . ?
F2B C98 1.325(15) . ?
F3B C98 1.427(16) . ?
S8D O4B 1.410(19) . ?
S8D O1B 1.436(15) . ?
S8D O5B 1.44(2) . ?
S8D C98 1.818(15) . ?
F5B C98 1.61(2) . ?
F4B C98 1.170(17) . ?
C98 F1B 1.340(9) . ?

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
N3A Fe1 N3A 89.8(3) 3 . ?
N3A Fe1 N3A 89.8(3) 3 5 ?
N3A Fe1 N3A 89.8(3) . 5 ?
N3A Fe1 N3B 178.9(2) 3 5 ?
N3A Fe1 N3B 89.16(19) . 5 ?
N3A Fe1 N3B 90.08(19) 5 5 ?
N3A Fe1 N3B 90.08(19) 3 3 ?
N3A Fe1 N3B 178.9(2) . 3 ?
N3A Fe1 N3B 89.16(19) 5 3 ?
N3B Fe1 N3B 91.0(3) 5 3 ?
N3A Fe1 N3B 89.16(19) 3 . ?
N3A Fe1 N3B 90.08(19) . . ?
N3A Fe1 N3B 178.9(2) 5 . ?
N3B Fe1 N3B 91.0(3) 5 . ?
N3B Fe1 N3B 91.0(3) 3 . ?
N3C Fe2 N3C 90.8(3) 5_665 . ?
N3C Fe2 N3C 90.8(3) 5_665 3_655 ?
N3C Fe2 N3C 90.8(3) . 3_655 ?
N3C Fe2 N3D 89.1(2) 5_665 . ?
N3C Fe2 N3D 178.7(2) . . ?
N3C Fe2 N3D 90.6(2) 3_655 . ?
N3C Fe2 N3D 178.7(2) 5_665 5_665 ?
N3C Fe2 N3D 90.6(2) . 5_665 ?
N3C Fe2 N3D 89.1(2) 3_655 5_665 ?
N3D Fe2 N3D 89.6(3) . 5_665 ?
N3C Fe2 N3D 90.6(2) 5_665 3_655 ?
N3C Fe2 N3D 89.1(2) . 3_655 ?
N3C Fe2 N3D 178.7(2) 3_655 3_655 ?
N3D Fe2 N3D 89.6(3) . 3_655 ?
N3D Fe2 N3D 89.6(3) 5_665 3_655 ?
N3F Fe3 N3F 90.87(14) . 5_565 ?
N3F Fe3 N3F 90.86(14) . 3_665 ?
N3F Fe3 N3F 90.87(14) 5_565 3_665 ?
N3F Fe3 N3E 89.3(2) . . ?
N3F Fe3 N3E 179.5(2) 5_565 . ?
N3F Fe3 N3E 88.7(2) 3_665 . ?
N3F Fe3 N3E 88.7(2) . 5_565 ?
N3F Fe3 N3E 89.3(2) 5_565 5_565 ?
N3F Fe3 N3E 179.5(2) 3_665 5_565 ?
N3E Fe3 N3E 91.2(3) . 5_565 ?
N3F Fe3 N3E 179.5(2) . 3_665 ?
N3F Fe3 N3E 88.7(2) 5_565 3_665 ?
N3F Fe3 N3E 89.3(2) 3_665 3_665 ?
N3E Fe3 N3E 91.2(3) . 3_665 ?
N3E Fe3 N3E 91.2(3) 5_565 3_665 ?
N2A N1A C5A 111.4(7) . . ?
N2A N1A C1A 123.0(7) . . ?
C5A N1A C1A 125.5(7) . . ?
N1A N2A N3A 107.5(7) . . ?
N2A N3A C4A 109.3(7) . . ?
N2A N3A Fe1 122.6(5) . . ?
C4A N3A Fe1 127.8(6) . . ?
N1A C1A C2A 108.1(7) . . ?
N1A C1A H1A1 110.1 . . ?
C2A C1A H1A1 110.1 . . ?
N1A C1A H1A2 110.1 . . ?
C2A C1A H1A2 110.1 . . ?
H1A1 C1A H1A2 108.4 . . ?
C2C C2A C1A 118.9(8) . . ?
C2C C2A H2A1 107.6 . . ?
C1A C2A H2A1 107.6 . . ?
C2C C2A H2A2 107.6 . . ?
C1A C2A H2A2 107.6 . . ?
H2A1 C2A H2A2 107.0 . . ?
N3A C4A C5A 108.1(8) . . ?
N3A C4A H4A 125.9 . . ?
C5A C4A H4A 125.9 . . ?
C4A C5A N1A 103.6(7) . . ?
C4A C5A H5A 128.2 . . ?
N1A C5A H5A 128.2 . . ?
C5B N1B N2B 112.2(8) . . ?
C5B N1B C1B 131.3(8) . . ?
N2B N1B C1B 116.3(8) . . ?
N3B N2B N1B 104.0(7) . . ?
N2B N3B C4B 109.2(7) . . ?
N2B N3B Fe1 121.1(5) . . ?
C4B N3B Fe1 129.6(6) . . ?
N1B C1B C2B 112.7(8) . . ?
N1B C1B H1B1 109.1 . . ?
C2B C1B H1B1 109.1 . . ?
N1B C1B H1B2 109.1 . . ?
C2B C1B H1B2 109.1 . . ?
H1B1 C1B H1B2 107.8 . . ?
C1B C2B C2E 110.0(8) . . ?
C1B C2B H2B1 109.7 . . ?
C2E C2B H2B1 109.7 . . ?
C1B C2B H2B2 109.7 . . ?
C2E C2B H2B2 109.7 . . ?
H2B1 C2B H2B2 108.2 . . ?
C5B C4B N3B 108.9(9) . . ?
C5B C4B H4B 125.5 . . ?
N3B C4B H4B 125.5 . . ?
N1B C5B C4B 105.6(8) . . ?
N1B C5B H5B 127.2 . . ?
C4B C5B H5B 127.2 . . ?
C5C N1C N2C 111.5(8) . . ?
C5C N1C C1C 128.1(8) . . ?
N2C N1C C1C 120.3(8) . . ?
N3C N2C N1C 108.4(8) . . ?
N2C N3C C4C 106.3(8) . . ?
N2C N3C Fe2 122.8(6) . . ?
C4C N3C Fe2 130.4(7) . . ?
N1C C1C C2C 104.7(8) . . ?
N1C C1C H1C1 110.8 . . ?
C2C C1C H1C1 110.8 . . ?
N1C C1C H1C2 110.8 . . ?
C2C C1C H1C2 110.8 . . ?
H1C1 C1C H1C2 108.9 . . ?
C2A C2C C1C 116.8(8) . . ?
C2A C2C H2C1 108.1 . . ?
C1C C2C H2C1 108.1 . . ?
C2A C2C H2C2 108.1 . . ?
C1C C2C H2C2 108.1 . . ?
H2C1 C2C H2C2 107.3 . . ?
C5C C4C N3C 108.1(9) . . ?
C5C C4C H4C 126.0 . . ?
N3C C4C H4C 126.0 . . ?
N1C C5C C4C 105.7(8) . . ?
N1C C5C H5C 127.2 . . ?
C4C C5C H5C 127.2 . . ?
N2D N1D C4D 110.2(9) . . ?
N2D N1D C1D 120.8(9) . 1_655 ?
C4D N1D C1D 128.5(10) . 1_655 ?
N1D N2D N3D 107.5(8) . . ?
N2D N3D C5D 109.6(8) . . ?
N2D N3D Fe2 122.3(6) . . ?
C5D N3D Fe2 127.6(7) . . ?
N1D C1D C2D 112.1(10) 1_455 . ?
N1D C1D H1D1 109.2 1_455 . ?
C2D C1D H1D1 109.2 . . ?
N1D C1D H1D2 109.2 1_455 . ?
C2D C1D H1D2 109.2 . . ?
H1D1 C1D H1D2 107.9 . . ?
C2F C2D C1D 114.7(10) . . ?
C2F C2D H2D1 108.6 . . ?
C1D C2D H2D1 108.6 . . ?
C2F C2D H2D2 108.6 . . ?
C1D C2D H2D2 108.6 . . ?
H2D1 C2D H2D2 107.6 . . ?
C5D C4D N1D 105.5(9) . . ?
C5D C4D H4D 127.3 . . ?
N1D C4D H4D 127.3 . . ?
N3D C5D C4D 107.1(9) . . ?
N3D C5D H5D 126.4 . . ?
C4D C5D H5D 126.4 . . ?
N2E N1E C5E 112.5(7) . . ?
N2E N1E C1E 119.9(7) . . ?
C5E N1E C1E 126.5(8) . . ?
N3E N2E N1E 105.3(7) . . ?
N2E N3E C4E 111.3(7) . . ?
N2E N3E Fe3 121.4(6) . . ?
C4E N3E Fe3 126.9(6) . . ?
N1E C1E C2E 116.5(9) . . ?
N1E C1E H1E1 108.2 . . ?
C2E C1E H1E1 108.2 . . ?
N1E C1E H1E2 108.2 . . ?
C2E C1E H1E2 108.2 . . ?
H1E1 C1E H1E2 107.3 . . ?
C1E C2E C2B 111.1(7) . . ?
C1E C2E H2E1 109.4 . . ?
C2B C2E H2E1 109.4 . . ?
C1E C2E H2E2 109.4 . . ?
C2B C2E H2E2 109.4 . . ?
H2E1 C2E H2E2 108.0 . . ?
N3E C4E C5E 107.7(8) . . ?
N3E C4E H4E 126.1 . . ?
C5E C4E H4E 126.1 . . ?
N1E C5E C4E 103.2(7) . . ?
N1E C5E H5E 128.4 . . ?
C4E C5E H5E 128.4 . . ?
N2F N3F C4F 108.1 . . ?
N2F N3F Fe3 121.53(7) . . ?
C4F N3F Fe3 130.28(6) . . ?
N3F N2F N1F 105.9(4) . . ?
C5F N1F N2F 111.7(7) . . ?
C5F N1F C1F 130.7(10) . . ?
N2F N1F C1F 117.5(9) . . ?
N1F C1F C2F 113.4(9) . . ?
N1F C1F H1F1 108.9 . . ?
C2F C1F H1F1 108.9 . . ?
N1F C1F H1F2 108.9 . . ?
C2F C1F H1F2 108.9 . . ?
H1F1 C1F H1F2 107.7 . . ?
C2D C2F C1F 115.8(14) . . ?
C2D C2F H2F1 108.3 . . ?
C1F C2F H2F1 108.3 . . ?
C2D C2F H2F2 108.3 . . ?
C1F C2F H2F2 108.3 . . ?
H2F1 C2F H2F2 107.4 . . ?
N1F C5F C4F 105.5(7) . . ?
N1F C5F H5F 127.3 . . ?
C4F C5F H5F 127.3 . . ?
C5F C4F N3F 108.7(5) . . ?
C5F C4F H4F 125.6 . . ?
N3F C4F H4F 125.6 . . ?
O3A S9A O2A 117.2(8) . . ?
O3A S9A O1A 114.4(8) . . ?
O2A S9A O1A 113.1(6) . . ?
O3A S9A C9A 102.3(17) . . ?
O2A S9A C9A 106.7(15) . . ?
O1A S9A C9A 100.8(9) . . ?
F3A C9A F2A 127(2) . . ?
F3A C9A F1A 92.0(19) . . ?
F2A C9A F1A 107(2) . . ?
F3A C9A S9A 113(2) . . ?
F2A C9A S9A 104.5(14) . . ?
F1A C9A S9A 112.0(19) . . ?
O1A S9B O4A 116.6(6) . . ?
O1A S9B O2A 116.0(6) . . ?
O4A S9B O2A 112.1(6) . . ?
O1A S9B C9B 100.4(9) . . ?
O4A S9B C9B 100.1(13) . . ?
O2A S9B C9B 109.5(10) . . ?
F1A C9B F4A 109.7(16) . . ?
F1A C9B F2A 106.4(18) . . ?
F4A C9B F2A 100.9(17) . . ?
F1A C9B S9B 116.9(18) . . ?
F4A C9B S9B 114.3(18) . . ?
F2A C9B S9B 107.0(14) . . ?
O3B S8C O1B 123.9(11) . . ?
O3B S8C O2B 109.5(12) . . ?
O1B S8C O2B 111.1(12) . . ?
O3B S8C C98 109.7(10) . . ?
O1B S8C C98 107.0(9) . . ?
O2B S8C C98 90.4(11) . . ?
O4B S8D O1B 111.5(12) . . ?
O4B S8D O5B 116.0(12) . . ?
O1B S8D O5B 114.7(12) . . ?
O4B S8D C98 104.6(12) . . ?
O1B S8D C98 102.7(8) . . ?
O5B S8D C98 105.8(10) . . ?
F4B C98 F1B 117.3(12) . . ?
F2B C98 F1B 112.9(12) . . ?
F2B C98 F3B 103.4(12) . . ?
F1B C98 F3B 96.6(13) . . ?
F4B C98 F5B 107.4(12) . . ?
F1B C98 F5B 90.5(12) . . ?
F2B C98 S8C 126.1(10) . . ?
F1B C98 S8C 116.4(7) . . ?
F3B C98 S8C 91.7(12) . . ?
F4B C98 S8D 126.6(12) . . ?
F1B C98 S8D 114.0(7) . . ?
F5B C98 S8D 85.8(9) . . ?

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
C5A N1A N2A N3A -0.5(9) . . . . ?
C1A N1A N2A N3A -177.4(7) . . . . ?
N1A N2A N3A C4A -0.9(9) . . . . ?
N1A N2A N3A Fe1 173.4(5) . . . . ?
N2A N1A C1A C2A 92.9(10) . . . . ?
C5A N1A C1A C2A -83.6(11) . . . . ?
N1A C1A C2A C2C -63.1(10) . . . . ?
N2A N3A C4A C5A 1.9(10) . . . . ?
Fe1 N3A C4A C5A -172.0(6) . . . . ?
N3A C4A C5A N1A -2.0(10) . . . . ?
N2A N1A C5A C4A 1.6(10) . . . . ?
C1A N1A C5A C4A 178.4(8) . . . . ?
C5B N1B N2B N3B -1.3(9) . . . . ?
C1B N1B N2B N3B 173.5(7) . . . . ?
N1B N2B N3B C4B 0.4(8) . . . . ?
N1B N2B N3B Fe1 -175.6(5) . . . . ?
C5B N1B C1B C2B 75.9(14) . . . . ?
N2B N1B C1B C2B -97.7(10) . . . . ?
N1B C1B C2B C2E 65.7(11) . . . . ?
N2B N3B C4B C5B 0.5(10) . . . . ?
Fe1 N3B C4B C5B 176.1(6) . . . . ?
N2B N1B C5B C4B 1.6(11) . . . . ?
C1B N1B C5B C4B -172.2(9) . . . . ?
N3B C4B C5B N1B -1.3(11) . . . . ?
C5C N1C N2C N3C -0.1(12) . . . . ?
C1C N1C N2C N3C -176.3(9) . . . . ?
N1C N2C N3C C4C 0.6(10) . . . . ?
N1C N2C N3C Fe2 173.6(6) . . . . ?
C5C N1C C1C C2C -83.3(13) . . . . ?
N2C N1C C1C C2C 92.2(10) . . . . ?
C1A C2A C2C C1C -69.1(8) . . . . ?
N1C C1C C2C C2A -73.4(9) . . . . ?
N2C N3C C4C C5C -0.9(11) . . . . ?
Fe2 N3C C4C C5C -173.2(6) . . . . ?
N2C N1C C5C C4C -0.5(12) . . . . ?
C1C N1C C5C C4C 175.4(10) . . . . ?
N3C C4C C5C N1C 0.9(11) . . . . ?
C4D N1D N2D N3D -3.0(11) . . . . ?
C1D N1D N2D N3D -175.5(9) 1_655 . . . ?
N1D N2D N3D C5D 1.2(11) . . . . ?
N1D N2D N3D Fe2 -171.1(6) . . . . ?
N1D C1D C2D C2F -62.1(13) 1_455 . . . ?
N2D N1D C4D C5D 3.5(12) . . . . ?
C1D N1D C4D C5D 175.4(11) 1_655 . . . ?
N2D N3D C5D C4D 1.0(12) . . . . ?
Fe2 N3D C5D C4D 172.8(7) . . . . ?
N1D C4D C5D N3D -2.7(12) . . . . ?
C5E N1E N2E N3E 1.0(11) . . . . ?
C1E N1E N2E N3E 169.5(9) . . . . ?
N1E N2E N3E C4E 0.2(10) . . . . ?
N1E N2E N3E Fe3 -173.6(6) . . . . ?
N2E N1E C1E C2E -91.4(11) . . . . ?
C5E N1E C1E C2E 75.4(13) . . . . ?
N1E C1E C2E C2B 65.9(11) . . . . ?
C1B C2B C2E C1E 80.9(8) . . . . ?
N2E N3E C4E C5E -1.3(11) . . . . ?
Fe3 N3E C4E C5E 172.1(7) . . . . ?
N2E N1E C5E C4E -1.7(11) . . . . ?
C1E N1E C5E C4E -169.3(10) . . . . ?
N3E C4E C5E N1E 1.8(11) . . . . ?
C4F N3F N2F N1F -0.4(3) . . . . ?
Fe3 N3F N2F N1F 176.9(3) . . . . ?
N3F N2F N1F C5F 0.5(8) . . . . ?
N3F N2F N1F C1F 178.4(8) . . . . ?
C5F N1F C1F C2F -151.7(14) . . . . ?
N2F N1F C1F C2F 30.9(17) . . . . ?
C1D C2D C2F C1F 179.1(8) . . . . ?
N1F C1F C2F C2D 60.9(17) . . . . ?
N2F N1F C5F C4F -0.4(11) . . . . ?
C1F N1F C5F C4F -178.0(10) . . . . ?
N1F C5F C4F N3F 0.2(10) . . . . ?
N2F N3F C4F C5F 0.2(5) . . . . ?
Fe3 N3F C4F C5F -176.9(5) . . . . ?
O3A S9A C9A F3A 160(3) . . . . ?
O2A S9A C9A F3A -76(3) . . . . ?
O1A S9A C9A F3A 42(3) . . . . ?
O3A S9A C9A F2A -57(2) . . . . ?
O2A S9A C9A F2A 66(2) . . . . ?
O1A S9A C9A F2A -175.4(19) . . . . ?
O3A S9A C9A F1A 57.8(15) . . . . ?
O2A S9A C9A F1A -178.6(13) . . . . ?
O1A S9A C9A F1A -60.3(16) . . . . ?
O1A S9B C9B F1A 65(2) . . . . ?
O4A S9B C9B F1A -54(2) . . . . ?
O2A S9B C9B F1A -172.3(17) . . . . ?
O1A S9B C9B F4A -65(2) . . . . ?
O4A S9B C9B F4A 175.5(17) . . . . ?
O2A S9B C9B F4A 58(2) . . . . ?
O1A S9B C9B F2A -175.8(15) . . . . ?
O4A S9B C9B F2A 64.6(17) . . . . ?
O2A S9B C9B F2A -53.3(18) . . . . ?
O3B S8C C98 F2B -126.4(16) . . . . ?
O1B S8C C98 F2B 10(2) . . . . ?
O2B S8C C98 F2B 122.7(17) . . . . ?
O3B S8C C98 F1B 27.5(18) . . . . ?
O1B S8C C98 F1B 164.3(13) . . . . ?
O2B S8C C98 F1B -83.5(15) . . . . ?
O3B S8C C98 F3B 125.7(12) . . . . ?
O1B S8C C98 F3B -97.4(12) . . . . ?
O2B S8C C98 F3B 14.8(12) . . . . ?
O4B S8D C98 F4B -133.0(18) . . . . ?
O1B S8D C98 F4B -16(2) . . . . ?
O5B S8D C98 F4B 104.1(18) . . . . ?
O4B S8D C98 F1B 64.4(16) . . . . ?
O1B S8D C98 F1B -179.1(13) . . . . ?
O5B S8D C98 F1B -58.6(16) . . . . ?
O4B S8D C98 F5B -24.3(12) . . . . ?
O1B S8D C98 F5B 92.2(11) . . . . ?
O5B S8D C98 F5B -147.3(11) . . . . ?

_refine_diff_density_max         3.089
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.135

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_rb15_bbtr_triflat_3a_14K
_database_code_depnum_ccdc_archive 'CCDC 2116792'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;Institute of Physics, University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_rb15_bbtr_triflat_3a_14K 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.956 Why?
RESPONSE: The measurement was performed using Helijet cooling  device.
;
_vrf_PLAT097_rb15_bbtr_triflat_3a_14K 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.30 eA-3
RESPONSE: Triflate anions are severely disordered.
;
_vrf_PLAT341_rb15_bbtr_triflat_3a_14K 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0158 Ang.
RESPONSE: There are correlations between refined parameters  due to disorder.
;
_vrf_PLAT601_rb15_bbtr_triflat_3a_14K 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        114 Ang**3
RESPONSE: The crystal structure is layered with weak interactions  between layers.
;
_vrf_PLAT987_rb15_bbtr_triflat_3a_14K 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: BASF/TWIN was introduced into the refinement.
;
# Added during the CSD deposition process: Tuesday 19 October 2021 06:20 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 F6 Fe N18 O6 S2'
_chemical_formula_weight         930.70

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'
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      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

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

_cell_length_a                   19.0500(2)
_cell_length_b                   19.0500(2)
_cell_length_c                   19.0504(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5987.18(19)
_cell_formula_units_Z            6
_cell_measurement_temperature    14(1)
_cell_measurement_reflns_used    15217
_cell_measurement_theta_min      2.3640
_cell_measurement_theta_max      37.2230

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             2868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.574
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      14(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            72967
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.391
_diffrn_reflns_theta_max         38.104
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             17049
_reflns_number_gt                12758
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_max     0.779
_reflns_Friedel_fraction_full    0.953

_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1697P)²+19.8077P] 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_abs_structure_details 
;
 Flack x determined using 5192 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.064(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17049
_refine_ls_number_parameters     493
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.1024
_refine_ls_wR_factor_ref         0.3122
_refine_ls_wR_factor_gt          0.2736
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.014

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 0.0000 0.0000 0.0575(2) 0.0108(2) Uani 1 3 d S T P . .
Fe2 Fe 0.6667 0.3333 0.05900(19) 0.0148(4) Uani 1 3 d S T P . .
Fe3 Fe 0.3333 0.6667 0.05529(19) 0.0142(4) Uani 1 3 d S T P . .
N1A N 0.2200(3) 0.1395(3) 0.1480(3) 0.0165(8) Uani 1 1 d . . . . .
N2A N 0.1671(3) 0.0821(3) 0.1028(3) 0.0165(8) Uani 1 1 d . . . . .
N3A N 0.0944(3) 0.0711(3) 0.1174(3) 0.0152(10) Uani 1 1 d . . . . .
C1A C 0.3049(4) 0.1725(4) 0.1455(6) 0.030(2) Uani 1 1 d . . . . .
H1A1 H 0.3169 0.1314 0.1262 0.036 Uiso 1 1 calc R U . . .
H1A2 H 0.3268 0.1854 0.1939 0.036 Uiso 1 1 calc R U . . .
C2A C 0.3468(5) 0.2482(5) 0.1013(8) 0.050(3) Uani 1 1 d . . . . .
H2A1 H 0.4060 0.2703 0.1043 0.060 Uiso 1 1 calc R U . . .
H2A2 H 0.3351 0.2892 0.1213 0.060 Uiso 1 1 calc R U . . .
C4A C 0.0995(5) 0.1198(4) 0.1722(4) 0.0225(15) Uani 1 1 d . . . . .
H4A H 0.0553 0.1215 0.1935 0.027 Uiso 1 1 calc R U . . .
C5A C 0.1775(4) 0.1648(4) 0.1907(4) 0.0216(14) Uani 1 1 d . . . . .
H5A H 0.1994 0.2057 0.2257 0.026 Uiso 1 1 calc R U . . .
N1B N 0.0756(4) 0.2167(3) -0.0360(4) 0.0188(8) Uani 1 1 d . . . . .
N2B N 0.0830(4) 0.1696(3) 0.0089(4) 0.0188(8) Uani 1 1 d . . . . .
N3B N 0.0224(4) 0.0956(3) -0.0022(3) 0.0165(10) Uani 1 1 d . . . . .
C1B C 0.1363(6) 0.3046(5) -0.0317(6) 0.0313(13) Uani 1 1 d . . . . .
H1B1 H 0.1496 0.3284 -0.0794 0.038 Uiso 1 1 calc R U . . .
H1B2 H 0.1867 0.3124 -0.0096 0.038 Uiso 1 1 calc R U . . .
C2B C 0.0997(6) 0.3467(5) 0.0127(6) 0.0313(13) Uani 1 1 d . . . . .
H2B1 H 0.1380 0.4059 0.0118 0.038 Uiso 1 1 calc R U . . .
H2B2 H 0.0490 0.3371 -0.0102 0.038 Uiso 1 1 calc R U . . .
C4B C -0.0236(5) 0.0983(5) -0.0542(4) 0.0206(13) Uani 1 1 d . . . . .
H4B H -0.0718 0.0536 -0.0721 0.025 Uiso 1 1 calc R U . . .
C5B C 0.0120(6) 0.1787(5) -0.0774(4) 0.0243(16) Uani 1 1 d . . . . .
H5B H -0.0053 0.2005 -0.1139 0.029 Uiso 1 1 calc R U . . .
N1C N 0.4461(4) 0.2501(4) -0.0315(5) 0.0304(10) Uani 1 1 d . . . . .
N2C N 0.4974(4) 0.2442(4) 0.0129(5) 0.0304(10) Uani 1 1 d . . . . .
N3C N 0.5715(3) 0.3090(3) -0.0014(4) 0.0191(12) Uani 1 1 d . . . . .
C1C C 0.3592(4) 0.1941(5) -0.0260(6) 0.0304(10) Uani 1 1 d . . . . .
H1C1 H 0.3490 0.1427 -0.0040 0.037 Uiso 1 1 calc R U . . .
H1C2 H 0.3342 0.1817 -0.0732 0.037 Uiso 1 1 calc R U . . .
C2C C 0.3213(5) 0.2357(6) 0.0208(6) 0.0330(19) Uani 1 1 d . . . . .
H2C1 H 0.2615 0.2023 0.0180 0.040 Uiso 1 1 calc R U . . .
H2C2 H 0.3371 0.2893 0.0002 0.040 Uiso 1 1 calc R U . . .
C4C C 0.5648(4) 0.3497(5) -0.0534(5) 0.0274(17) Uani 1 1 d . . . . .
H4C H 0.6081 0.3973 -0.0735 0.033 Uiso 1 1 calc R U . . .
C5C C 0.4854(6) 0.3130(6) -0.0746(5) 0.0307(18) Uani 1 1 d . . . . .
H5C H 0.4634 0.3290 -0.1119 0.037 Uiso 1 1 calc R U . . .
N1D N 0.8850(5) 0.4226(5) 0.1535(5) 0.0302(11) Uani 1 1 d . . . . .
N2D N 0.8303(5) 0.4244(5) 0.1091(5) 0.0302(11) Uani 1 1 d . . . . .
N3D N 0.7627(4) 0.3623(4) 0.1193(4) 0.0198(12) Uani 1 1 d . . . . .
C1D C -0.0295(6) 0.4996(10) 0.1529(8) 0.058(4) Uani 1 1 d . . . . .
H1D1 H -0.0320 0.5433 0.1790 0.070 Uiso 1 1 calc R U . . .
H1D2 H 0.0086 0.4875 0.1780 0.070 Uiso 1 1 calc R U . . .
C2D C 0.0005(9) 0.5275(9) 0.0868(8) 0.059(4) Uani 1 1 d . U . . .
H2D1 H 0.0574 0.5716 0.0924 0.070 Uiso 1 1 calc R U . . .
H2D2 H -0.0300 0.5526 0.0674 0.070 Uiso 1 1 calc R U . . .
C4D C 0.8485(5) 0.3500(5) 0.1883(7) 0.036(2) Uani 1 1 d . . . . .
H4D H 0.8737 0.3301 0.2192 0.043 Uiso 1 1 calc R U . . .
C5D C 0.7715(6) 0.3134(5) 0.1704(5) 0.030(2) Uani 1 1 d . . . . .
H5D H 0.7296 0.2633 0.1884 0.037 Uiso 1 1 calc R U . . .
N1E N 0.1950(6) 0.4464(5) 0.1441(5) 0.0356(14) Uani 1 1 d . . . . .
N2E N 0.2511(4) 0.4982(4) 0.0984(4) 0.0232(13) Uani 1 1 d . . . . .
N3E N 0.2646(4) 0.5680(4) 0.1148(4) 0.0207(12) Uani 1 1 d . . . . .
C1E C 0.1565(6) 0.3554(6) 0.1324(5) 0.0356(14) Uani 1 1 d D . . . .
H1E1 H 0.1966 0.3443 0.1094 0.043 Uiso 1 1 calc R U . . .
H1E2 H 0.1430 0.3278 0.1786 0.043 Uiso 1 1 calc R U . . .
C2E C 0.0812(5) 0.3201(5) 0.0883(6) 0.059(4) Uani 1 1 d D . . . .
H2E1 H 0.0438 0.3371 0.1076 0.071 Uiso 1 1 calc R U . . .
H2E2 H 0.0536 0.2602 0.0906 0.071 Uiso 1 1 calc R U . . .
C4E C 0.2140(5) 0.5639(6) 0.1693(4) 0.0234(15) Uani 1 1 d . . . . .
H4E H 0.2111 0.6077 0.1901 0.028 Uiso 1 1 calc R U . . .
C5E C 0.1693(5) 0.4837(4) 0.1869(5) 0.0267(17) Uani 1 1 d . . . . .
H5E H 0.1288 0.4600 0.2221 0.032 Uiso 1 1 calc R U . . .
N1F N 0.1153(4) 0.5778(5) -0.0380(5) 0.0314(17) Uani 1 1 d . . . . .
N2F N 0.1673(3) 0.5730(3) 0.0053(4) 0.0186(11) Uani 1 1 d . . . . .
N3F N 0.2385(3) 0.6423(3) -0.0042(4) 0.0164(11) Uani 1 1 d . . . . .
C1F C 0.0314(5) 0.5150(7) -0.0399(6) 0.0402(17) Uani 1 1 d . . . . .
H1F1 H 0.0243 0.4750 -0.0763 0.048 Uiso 1 1 calc R U . . .
H1F2 H -0.0020 0.5393 -0.0535 0.048 Uiso 1 1 calc R U . . .
C2F C 0.0001(5) 0.4703(7) 0.0316(6) 0.0402(17) Uani 1 1 d . . . . .
H2F1 H -0.0557 0.4242 0.0257 0.048 Uiso 1 1 calc R U . . .
H2F2 H 0.0351 0.4485 0.0469 0.048 Uiso 1 1 calc R U . . .
C4F C 0.2310(6) 0.6858(6) -0.0505(6) 0.036(2) Uani 1 1 d . U . . .
H4F H 0.2725 0.7377 -0.0654 0.043 Uiso 1 1 calc R U . . .
C5F C 0.1490(8) 0.6438(8) -0.0770(6) 0.045(3) Uani 1 1 d . . . . .
H5F H 0.1255 0.6596 -0.1133 0.054 Uiso 1 1 calc R U . . .
S9A S 0.3384(6) 0.3717(5) 0.3334(5) 0.0441(9) Uani 0.397(8) 1 d D . P A 1
O3A O 0.3358(9) 0.3891(12) 0.4076(7) 0.046(2) Uani 0.397(8) 1 d D U P A 1
C9A C 0.3114(12) 0.4378(11) 0.2899(11) 0.074(6) Uiso 0.397(8) 1 d D . P A 1
F3A F 0.3077(11) 0.4214(11) 0.2248(8) 0.090(3) Uani 0.397(8) 1 d D . P A 1
S9B S 0.3385(4) 0.3702(3) 0.2841(3) 0.0441(9) Uani 0.603(8) 1 d D . P A 2
O4A O 0.3283(8) 0.3839(10) 0.2115(5) 0.046(2) Uani 0.603(8) 1 d D U P A 2
F4A F 0.3262(8) 0.4450(9) 0.3944(6) 0.090(3) Uani 0.603(8) 1 d D . P A 2
C9B C 0.3170(11) 0.4414(10) 0.3272(9) 0.074(6) Uiso 0.603(8) 1 d D . P A 2
O1A O 0.4186(4) 0.3998(5) 0.3073(6) 0.125(7) Uani 1 1 d D . . . .
O2A O 0.2778(6) 0.2939(5) 0.3116(5) 0.093(4) Uani 1 1 d D . . . .
F1A F 0.3518(8) 0.5154(4) 0.3013(7) 0.215(12) Uani 1 1 d D . . . .
F2A F 0.2362(5) 0.4097(6) 0.3148(6) 0.090(3) Uani 1 1 d D . . . .
S8C S 0.2894(4) 0.3158(3) 0.8146(5) 0.020(2) Uani 0.522(9) 1 d D . P B 3
O3B O 0.3616(8) 0.3331(9) 0.7800(8) 0.0291(8) Uani 0.522(9) 1 d . . P B 3
O2B O 0.2976(8) 0.3065(8) 0.8942(7) 0.0291(8) Uani 0.522(9) 1 d D . P B 3
F2B F 0.1487(7) 0.1878(8) 0.7776(7) 0.0297(9) Uani 0.522(9) 1 d D . P B 3
F3B F 0.1994(9) 0.2004(8) 0.8826(7) 0.0297(9) Uani 0.522(9) 1 d D . P B 3
S8D S 0.2924(6) 0.3150(6) 0.7912(7) 0.034(3) Uani 0.478(9) 1 d . . P B 4
O4B O 0.3140(9) 0.3183(9) 0.7240(9) 0.0291(8) Uani 0.478(9) 1 d . . P B 4
O5B O 0.3536(9) 0.3382(9) 0.8455(9) 0.0291(8) Uani 0.478(9) 1 d . . P B 4
F5B F 0.2023(9) 0.2036(9) 0.7272(8) 0.0297(9) Uani 0.478(9) 1 d . . P B 4
F4B F 0.1511(8) 0.1808(8) 0.8353(8) 0.0297(9) Uani 0.478(9) 1 d . . P B 4
O1B O 0.2459(3) 0.3568(3) 0.8061(6) 0.0291(8) Uani 1 1 d D . . . .
C98 C 0.2176(4) 0.2098(4) 0.8106(8) 0.0311(16) Uani 1 1 d D . . . .
F1B F 0.2477(3) 0.1604(3) 0.8056(5) 0.0326(10) Uani 1 1 d 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
Fe1 N3A 1.983(6) . ?
Fe1 N3A 1.983(6) 5 ?
Fe1 N3A 1.983(6) 3 ?
Fe1 N3B 2.005(6) 3 ?
Fe1 N3B 2.005(6) 5 ?
Fe1 N3B 2.005(6) . ?
Fe2 N3D 1.990(6) . ?
Fe2 N3D 1.990(6) 5_665 ?
Fe2 N3D 1.990(6) 3_655 ?
Fe2 N3C 1.996(6) 3_655 ?
Fe2 N3C 1.997(6) 5_665 ?
Fe2 N3C 1.997(6) . ?
Fe3 N3F 1.981(6) 5_565 ?
Fe3 N3F 1.981(6) 3_665 ?
Fe3 N3F 1.981(6) . ?
Fe3 N3E 2.018(7) 5_565 ?
Fe3 N3E 2.018(7) 3_665 ?
Fe3 N3E 2.018(7) . ?
N1A N2A 1.360(8) . ?
N1A C5A 1.393(10) . ?
N1A C1A 1.412(9) . ?
N2A N3A 1.323(8) . ?
N3A C4A 1.367(9) . ?
C1A C2A 1.509(13) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C2C 1.590(15) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C4A C5A 1.339(10) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
N1B N2B 1.296(8) . ?
N1B C5B 1.318(12) . ?
N1B C1B 1.487(10) . ?
N2B N3B 1.318(8) . ?
N3B C4B 1.339(10) . ?
C1B C2B 1.550(13) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C2E 1.511(12) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C4B C5B 1.402(10) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
N1C C5C 1.332(11) . ?
N1C N2C 1.340(10) . ?
N1C C1C 1.457(10) . ?
N2C N3C 1.359(8) . ?
N3C C4C 1.303(11) . ?
C1C C2C 1.585(14) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C4C C5C 1.371(13) . ?
C4C H4C 0.9500 . ?
C5C H5C 0.9500 . ?
N1D N2D 1.355(11) . ?
N1D C4D 1.369(13) . ?
N1D C1D 1.554(15) 1_655 ?
N2D N3D 1.254(10) . ?
N3D C5D 1.414(10) . ?
C1D C2D 1.38(2) . ?
C1D N1D 1.554(15) 1_455 ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C2F 1.512(12) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C4D C5D 1.316(12) . ?
C4D H4D 0.9500 . ?
C5D H5D 0.9500 . ?
N1E C5E 1.326(12) . ?
N1E N2E 1.349(10) . ?
N1E C1E 1.523(13) . ?
N2E N3E 1.260(10) . ?
N3E C4E 1.393(10) . ?
C1E C2E 1.4998(14) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C4E C5E 1.366(11) . ?
C4E H4E 0.9500 . ?
C5E H5E 0.9500 . ?
N1F C5F 1.318(16) . ?
N1F N2F 1.329(10) . ?
N1F C1F 1.440(11) . ?
N2F N3F 1.352(8) . ?
N3F C4F 1.266(12) . ?
C1F C2F 1.557(17) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
C4F C5F 1.443(15) . ?
C4F H4F 0.9500 . ?
C5F H5F 0.9500 . ?
S9A O2A 1.411(9) . ?
S9A O1A 1.432(11) . ?
S9A O3A 1.458(11) . ?
S9A C9A 1.784(19) . ?
C9A F3A 1.273(17) . ?
C9A F1A 1.300(17) . ?
C9A F2A 1.340(17) . ?
S9B O1A 1.406(9) . ?
S9B O2A 1.429(9) . ?
S9B O4A 1.439(10) . ?
S9B C9B 1.800(17) . ?
F4A C9B 1.291(16) . ?
C9B F1A 1.317(16) . ?
C9B F2A 1.364(17) . ?
S8C O1B 1.405(7) . ?
S8C O3B 1.408(14) . ?
S8C O2B 1.544(15) . ?
S8C C98 1.786(9) . ?
F2B C98 1.320(13) . ?
F3B C98 1.405(15) . ?
S8D O4B 1.34(2) . ?
S8D O5B 1.45(2) . ?
S8D O1B 1.485(11) . ?
S8D C98 1.824(12) . ?
F5B C98 1.608(19) . ?
F4B C98 1.197(15) . ?
C98 F1B 1.328(8) . ?

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
N3A Fe1 N3A 90.2(3) . 5 ?
N3A Fe1 N3A 90.2(3) . 3 ?
N3A Fe1 N3A 90.2(3) 5 3 ?
N3A Fe1 N3B 179.18(17) . 3 ?
N3A Fe1 N3B 88.99(17) 5 3 ?
N3A Fe1 N3B 89.87(18) 3 3 ?
N3A Fe1 N3B 88.99(17) . 5 ?
N3A Fe1 N3B 89.87(18) 5 5 ?
N3A Fe1 N3B 179.18(18) 3 5 ?
N3B Fe1 N3B 90.9(2) 3 5 ?
N3A Fe1 N3B 89.87(18) . . ?
N3A Fe1 N3B 179.18(17) 5 . ?
N3A Fe1 N3B 88.99(17) 3 . ?
N3B Fe1 N3B 90.9(2) 3 . ?
N3B Fe1 N3B 90.9(2) 5 . ?
N3D Fe2 N3D 90.0(3) . 5_665 ?
N3D Fe2 N3D 90.0(3) . 3_655 ?
N3D Fe2 N3D 90.0(3) 5_665 3_655 ?
N3D Fe2 N3C 91.61(17) . 3_655 ?
N3D Fe2 N3C 88.3(2) 5_665 3_655 ?
N3D Fe2 N3C 177.66(16) 3_655 3_655 ?
N3D Fe2 N3C 88.3(2) . 5_665 ?
N3D Fe2 N3C 177.67(16) 5_665 5_665 ?
N3D Fe2 N3C 91.60(17) 3_655 5_665 ?
N3C Fe2 N3C 90.1(3) 3_655 5_665 ?
N3D Fe2 N3C 177.67(16) . . ?
N3D Fe2 N3C 91.61(17) 5_665 . ?
N3D Fe2 N3C 88.3(2) 3_655 . ?
N3C Fe2 N3C 90.1(3) 3_655 . ?
N3C Fe2 N3C 90.1(3) 5_665 . ?
N3F Fe3 N3F 90.5(3) 5_565 3_665 ?
N3F Fe3 N3F 90.5(3) 5_565 . ?
N3F Fe3 N3F 90.5(3) 3_665 . ?
N3F Fe3 N3E 90.71(18) 5_565 5_565 ?
N3F Fe3 N3E 177.49(18) 3_665 5_565 ?
N3F Fe3 N3E 87.29(19) . 5_565 ?
N3F Fe3 N3E 87.29(19) 5_565 3_665 ?
N3F Fe3 N3E 90.71(18) 3_665 3_665 ?
N3F Fe3 N3E 177.49(17) . 3_665 ?
N3E Fe3 N3E 91.5(3) 5_565 3_665 ?
N3F Fe3 N3E 177.50(18) 5_565 . ?
N3F Fe3 N3E 87.29(19) 3_665 . ?
N3F Fe3 N3E 90.71(18) . . ?
N3E Fe3 N3E 91.5(3) 5_565 . ?
N3E Fe3 N3E 91.5(3) 3_665 . ?
N2A N1A C5A 108.8(6) . . ?
N2A N1A C1A 124.1(7) . . ?
C5A N1A C1A 126.9(7) . . ?
N3A N2A N1A 106.9(6) . . ?
N2A N3A C4A 109.8(6) . . ?
N2A N3A Fe1 120.4(5) . . ?
C4A N3A Fe1 129.5(5) . . ?
N1A C1A C2A 112.6(6) . . ?
N1A C1A H1A1 109.1 . . ?
C2A C1A H1A1 109.1 . . ?
N1A C1A H1A2 109.1 . . ?
C2A C1A H1A2 109.1 . . ?
H1A1 C1A H1A2 107.8 . . ?
C1A C2A C2C 114.8(7) . . ?
C1A C2A H2A1 108.6 . . ?
C2C C2A H2A1 108.6 . . ?
C1A C2A H2A2 108.6 . . ?
C2C C2A H2A2 108.6 . . ?
H2A1 C2A H2A2 107.5 . . ?
C5A C4A N3A 108.4(7) . . ?
C5A C4A H4A 125.8 . . ?
N3A C4A H4A 125.8 . . ?
C4A C5A N1A 106.0(6) . . ?
C4A C5A H5A 127.0 . . ?
N1A C5A H5A 127.0 . . ?
N2B N1B C5B 113.8(6) . . ?
N2B N1B C1B 116.8(7) . . ?
C5B N1B C1B 129.3(7) . . ?
N1B N2B N3B 107.1(6) . . ?
N2B N3B C4B 108.6(6) . . ?
N2B N3B Fe1 123.7(5) . . ?
C4B N3B Fe1 127.5(5) . . ?
N1B C1B C2B 108.4(7) . . ?
N1B C1B H1B1 110.0 . . ?
C2B C1B H1B1 110.0 . . ?
N1B C1B H1B2 110.0 . . ?
C2B C1B H1B2 110.0 . . ?
H1B1 C1B H1B2 108.4 . . ?
C2E C2B C1B 115.9(7) . . ?
C2E C2B H2B1 108.3 . . ?
C1B C2B H2B1 108.3 . . ?
C2E C2B H2B2 108.3 . . ?
C1B C2B H2B2 108.3 . . ?
H2B1 C2B H2B2 107.4 . . ?
N3B C4B C5B 107.8(7) . . ?
N3B C4B H4B 126.1 . . ?
C5B C4B H4B 126.1 . . ?
N1B C5B C4B 102.7(7) . . ?
N1B C5B H5B 128.6 . . ?
C4B C5B H5B 128.6 . . ?
C5C N1C N2C 111.0(7) . . ?
C5C N1C C1C 128.7(8) . . ?
N2C N1C C1C 120.2(7) . . ?
N1C N2C N3C 105.5(6) . . ?
C4C N3C N2C 109.1(6) . . ?
C4C N3C Fe2 130.4(5) . . ?
N2C N3C Fe2 120.3(5) . . ?
N1C C1C C2C 108.0(7) . . ?
N1C C1C H1C1 110.1 . . ?
C2C C1C H1C1 110.1 . . ?
N1C C1C H1C2 110.1 . . ?
C2C C1C H1C2 110.1 . . ?
H1C1 C1C H1C2 108.4 . . ?
C1C C2C C2A 115.8(6) . . ?
C1C C2C H2C1 108.3 . . ?
C2A C2C H2C1 108.3 . . ?
C1C C2C H2C2 108.3 . . ?
C2A C2C H2C2 108.3 . . ?
H2C1 C2C H2C2 107.4 . . ?
N3C C4C C5C 109.4(7) . . ?
N3C C4C H4C 125.3 . . ?
C5C C4C H4C 125.3 . . ?
N1C C5C C4C 104.9(8) . . ?
N1C C5C H5C 127.5 . . ?
C4C C5C H5C 127.5 . . ?
N2D N1D C4D 108.6(7) . . ?
N2D N1D C1D 115.3(9) . 1_655 ?
C4D N1D C1D 136.1(9) . 1_655 ?
N3D N2D N1D 108.7(8) . . ?
N2D N3D C5D 108.8(7) . . ?
N2D N3D Fe2 122.8(6) . . ?
C5D N3D Fe2 127.6(6) . . ?
C2D C1D N1D 114.2(10) . 1_455 ?
C2D C1D H1D1 108.7 . . ?
N1D C1D H1D1 108.7 1_455 . ?
C2D C1D H1D2 108.7 . . ?
N1D C1D H1D2 108.7 1_455 . ?
H1D1 C1D H1D2 107.6 . . ?
C1D C2D C2F 120.5(13) . . ?
C1D C2D H2D1 107.2 . . ?
C2F C2D H2D1 107.2 . . ?
C1D C2D H2D2 107.2 . . ?
C2F C2D H2D2 107.2 . . ?
H2D1 C2D H2D2 106.8 . . ?
C5D C4D N1D 106.1(8) . . ?
C5D C4D H4D 127.0 . . ?
N1D C4D H4D 127.0 . . ?
C4D C5D N3D 107.3(8) . . ?
C4D C5D H5D 126.3 . . ?
N3D C5D H5D 126.3 . . ?
C5E N1E N2E 111.9(7) . . ?
C5E N1E C1E 127.1(7) . . ?
N2E N1E C1E 119.5(8) . . ?
N3E N2E N1E 106.3(7) . . ?
N2E N3E C4E 110.8(7) . . ?
N2E N3E Fe3 122.6(5) . . ?
C4E N3E Fe3 125.5(6) . . ?
C2E C1E N1E 113.6(8) . . ?
C2E C1E H1E1 108.8 . . ?
N1E C1E H1E1 108.8 . . ?
C2E C1E H1E2 108.8 . . ?
N1E C1E H1E2 108.8 . . ?
H1E1 C1E H1E2 107.7 . . ?
C1E C2E C2B 111.9(7) . . ?
C1E C2E H2E1 109.2 . . ?
C2B C2E H2E1 109.2 . . ?
C1E C2E H2E2 109.2 . . ?
C2B C2E H2E2 109.2 . . ?
H2E1 C2E H2E2 107.9 . . ?
C5E C4E N3E 105.8(8) . . ?
C5E C4E H4E 127.1 . . ?
N3E C4E H4E 127.1 . . ?
N1E C5E C4E 105.0(7) . . ?
N1E C5E H5E 127.5 . . ?
C4E C5E H5E 127.5 . . ?
C5F N1F N2F 113.1(8) . . ?
C5F N1F C1F 126.0(9) . . ?
N2F N1F C1F 120.9(9) . . ?
N1F N2F N3F 105.5(6) . . ?
C4F N3F N2F 110.3(6) . . ?
C4F N3F Fe3 129.4(5) . . ?
N2F N3F Fe3 120.2(5) . . ?
N1F C1F C2F 113.3(9) . . ?
N1F C1F H1F1 108.9 . . ?
C2F C1F H1F1 108.9 . . ?
N1F C1F H1F2 108.9 . . ?
C2F C1F H1F2 108.9 . . ?
H1F1 C1F H1F2 107.7 . . ?
C2D C2F C1F 110.5(9) . . ?
C2D C2F H2F1 109.5 . . ?
C1F C2F H2F1 109.5 . . ?
C2D C2F H2F2 109.5 . . ?
C1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 108.1 . . ?
N3F C4F C5F 109.1(9) . . ?
N3F C4F H4F 125.5 . . ?
C5F C4F H4F 125.5 . . ?
N1F C5F C4F 102.0(9) . . ?
N1F C5F H5F 129.0 . . ?
C4F C5F H5F 129.0 . . ?
O2A S9A O1A 116.6(7) . . ?
O2A S9A O3A 115.0(8) . . ?
O1A S9A O3A 113.8(7) . . ?
O2A S9A C9A 103.4(10) . . ?
O1A S9A C9A 101.9(9) . . ?
O3A S9A C9A 103.7(13) . . ?
F3A C9A F1A 111.7(13) . . ?
F3A C9A F2A 109.2(14) . . ?
F1A C9A F2A 107.6(13) . . ?
F3A C9A S9A 106.3(18) . . ?
F1A C9A S9A 120.7(15) . . ?
F2A C9A S9A 100.5(12) . . ?
O1A S9B O2A 117.1(7) . . ?
O1A S9B O4A 116.6(6) . . ?
O2A S9B O4A 115.0(6) . . ?
O1A S9B C9B 99.5(8) . . ?
O2A S9B C9B 103.1(8) . . ?
O4A S9B C9B 101.4(10) . . ?
F4A C9B F1A 109.5(12) . . ?
F4A C9B F2A 106.8(12) . . ?
F1A C9B F2A 105.2(12) . . ?
F4A C9B S9B 114.6(14) . . ?
F1A C9B S9B 117.0(13) . . ?
F2A C9B S9B 102.6(11) . . ?
O1B S8C O3B 126.5(9) . . ?
O1B S8C O2B 107.4(8) . . ?
O3B S8C O2B 110.2(9) . . ?
O1B S8C C98 107.0(5) . . ?
O3B S8C C98 110.6(8) . . ?
O2B S8C C98 88.7(8) . . ?
O4B S8D O5B 119.2(11) . . ?
O4B S8D O1B 114.2(12) . . ?
O5B S8D O1B 107.7(11) . . ?
O4B S8D C98 107.4(11) . . ?
O5B S8D C98 104.9(10) . . ?
O1B S8D C98 101.7(6) . . ?
F4B C98 F1B 115.7(10) . . ?
F2B C98 F1B 117.1(9) . . ?
F2B C98 F3B 106.3(10) . . ?
F1B C98 F3B 98.4(10) . . ?
F4B C98 F5B 104.0(11) . . ?
F1B C98 F5B 90.3(10) . . ?
F2B C98 S8C 117.2(8) . . ?
F1B C98 S8C 116.5(5) . . ?
F3B C98 S8C 95.9(9) . . ?
F4B C98 S8D 130.7(9) . . ?
F1B C98 S8D 112.8(6) . . ?
F5B C98 S8D 83.9(9) . . ?

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
C5A N1A N2A N3A -0.9(7) . . . . ?
C1A N1A N2A N3A -175.0(6) . . . . ?
N1A N2A N3A C4A -0.9(7) . . . . ?
N1A N2A N3A Fe1 173.9(4) . . . . ?
N2A N1A C1A C2A 91.8(10) . . . . ?
C5A N1A C1A C2A -81.1(12) . . . . ?
N1A C1A C2A C2C -62.1(11) . . . . ?
N2A N3A C4A C5A 2.5(9) . . . . ?
Fe1 N3A C4A C5A -171.7(5) . . . . ?
N3A C4A C5A N1A -3.0(9) . . . . ?
N2A N1A C5A C4A 2.5(8) . . . . ?
C1A N1A C5A C4A 176.3(7) . . . . ?
C5B N1B N2B N3B 0.6(8) . . . . ?
C1B N1B N2B N3B 177.9(6) . . . . ?
N1B N2B N3B C4B -1.2(8) . . . . ?
N1B N2B N3B Fe1 -175.4(4) . . . . ?
N2B N1B C1B C2B -96.0(9) . . . . ?
C5B N1B C1B C2B 80.9(11) . . . . ?
N1B C1B C2B C2E 63.3(10) . . . . ?
N2B N3B C4B C5B 1.3(8) . . . . ?
Fe1 N3B C4B C5B 175.2(5) . . . . ?
N2B N1B C5B C4B 0.2(9) . . . . ?
C1B N1B C5B C4B -176.7(8) . . . . ?
N3B C4B C5B N1B -0.9(9) . . . . ?
C5C N1C N2C N3C 3.0(11) . . . . ?
C1C N1C N2C N3C -174.1(8) . . . . ?
N1C N2C N3C C4C -2.1(10) . . . . ?
N1C N2C N3C Fe2 173.3(6) . . . . ?
C5C N1C C1C C2C -81.9(13) . . . . ?
N2C N1C C1C C2C 94.6(10) . . . . ?
N1C C1C C2C C2A -67.7(9) . . . . ?
C1A C2A C2C C1C -76.5(7) . . . . ?
N2C N3C C4C C5C 0.5(11) . . . . ?
Fe2 N3C C4C C5C -174.2(6) . . . . ?
N2C N1C C5C C4C -2.6(12) . . . . ?
C1C N1C C5C C4C 174.1(10) . . . . ?
N3C C4C C5C N1C 1.3(12) . . . . ?
C4D N1D N2D N3D 6.0(11) . . . . ?
C1D N1D N2D N3D -174.3(8) 1_655 . . . ?
N1D N2D N3D C5D -3.1(10) . . . . ?
N1D N2D N3D Fe2 -173.4(6) . . . . ?
N1D C1D C2D C2F -49.7(17) 1_455 . . . ?
N2D N1D C4D C5D -6.6(12) . . . . ?
C1D N1D C4D C5D 173.8(12) 1_655 . . . ?
N1D C4D C5D N3D 4.6(12) . . . . ?
N2D N3D C5D C4D -1.1(11) . . . . ?
Fe2 N3D C5D C4D 168.7(7) . . . . ?
C5E N1E N2E N3E 3.9(11) . . . . ?
C1E N1E N2E N3E 171.5(8) . . . . ?
N1E N2E N3E C4E -3.6(9) . . . . ?
N1E N2E N3E Fe3 -171.9(6) . . . . ?
C5E N1E C1E C2E 75.5(14) . . . . ?
N2E N1E C1E C2E -90.0(11) . . . . ?
N1E C1E C2E C2B 70.0(10) . . . . ?
C1B C2B C2E C1E 76.0(7) . . . . ?
N2E N3E C4E C5E 2.1(10) . . . . ?
Fe3 N3E C4E C5E 170.0(6) . . . . ?
N2E N1E C5E C4E -2.6(12) . . . . ?
C1E N1E C5E C4E -169.0(10) . . . . ?
N3E C4E C5E N1E 0.3(10) . . . . ?
C5F N1F N2F N3F 3.0(11) . . . . ?
C1F N1F N2F N3F -177.4(8) . . . . ?
N1F N2F N3F C4F -0.9(10) . . . . ?
N1F N2F N3F Fe3 175.1(5) . . . . ?
C5F N1F C1F C2F -151.5(12) . . . . ?
N2F N1F C1F C2F 28.9(14) . . . . ?
C1D C2D C2F C1F 175.9(10) . . . . ?
N1F C1F C2F C2D 65.4(11) . . . . ?
N2F N3F C4F C5F -1.3(12) . . . . ?
Fe3 N3F C4F C5F -176.8(7) . . . . ?
N2F N1F C5F C4F -3.6(12) . . . . ?
C1F N1F C5F C4F 176.9(10) . . . . ?
N3F C4F C5F N1F 2.9(13) . . . . ?
O2A S9A C9A F3A -55.7(13) . . . . ?
O1A S9A C9A F3A 65.6(13) . . . . ?
O3A S9A C9A F3A -176.0(11) . . . . ?
O2A S9A C9A F1A 175.9(13) . . . . ?
O1A S9A C9A F1A -62.7(15) . . . . ?
O3A S9A C9A F1A 55.6(16) . . . . ?
O2A S9A C9A F2A 58.0(12) . . . . ?
O1A S9A C9A F2A 179.4(10) . . . . ?
O3A S9A C9A F2A -62.3(12) . . . . ?
O1A S9B C9B F4A -56.7(13) . . . . ?
O2A S9B C9B F4A 64.2(14) . . . . ?
O4A S9B C9B F4A -176.4(12) . . . . ?
O1A S9B C9B F1A 73.4(14) . . . . ?
O2A S9B C9B F1A -165.7(13) . . . . ?
O4A S9B C9B F1A -46.4(15) . . . . ?
O1A S9B C9B F2A -172.0(10) . . . . ?
O2A S9B C9B F2A -51.1(12) . . . . ?
O4A S9B C9B F2A 68.2(12) . . . . ?
O1B S8C C98 F2B 23.1(15) . . . . ?
O3B S8C C98 F2B -118.0(13) . . . . ?
O2B S8C C98 F2B 130.9(12) . . . . ?
O1B S8C C98 F1B 169.0(11) . . . . ?
O3B S8C C98 F1B 27.9(15) . . . . ?
O2B S8C C98 F1B -83.3(12) . . . . ?
O1B S8C C98 F3B -88.6(10) . . . . ?
O3B S8C C98 F3B 130.3(11) . . . . ?
O2B S8C C98 F3B 19.2(9) . . . . ?
O4B S8D C98 F4B -126.7(18) . . . . ?
O5B S8D C98 F4B 105.5(18) . . . . ?
O1B S8D C98 F4B -7(2) . . . . ?
O4B S8D C98 F1B 64.3(15) . . . . ?
O5B S8D C98 F1B -63.4(14) . . . . ?
O1B S8D C98 F1B -175.5(11) . . . . ?
O4B S8D C98 F5B -23.4(11) . . . . ?
O5B S8D C98 F5B -151.2(10) . . . . ?
O1B S8D C98 F5B 96.8(11) . . . . ?

_refine_diff_density_max         3.301
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.196

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_rb15_bbtr_triflat_3d_14K_LIESST
_database_code_depnum_ccdc_archive 'CCDC 2116793'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;Institute of Physics, University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_rb15_bbtr_triflat_3d_14K_LIESST 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: There are correlations between refined parameters due to disorder.
;
_vrf_PLAT080_rb15_bbtr_triflat_3d_14K_LIESST 
;
PROBLEM: Maximum Shift/Error ............................       0.39 Why ?
RESPONSE: There are correlations between refined parameters due to disorder.
;
_vrf_PLAT094_rb15_bbtr_triflat_3d_14K_LIESST 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.28 Report
RESPONSE: Triflate anions are severely disordered.
;
_vrf_PLAT097_rb15_bbtr_triflat_3d_14K_LIESST 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.09 eA-3
RESPONSE: Triflate anions are severely disordered.
;
_vrf_PLAT341_rb15_bbtr_triflat_3d_14K_LIESST 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01587 Ang.
RESPONSE: Triflate anions are severely disordered.
;
_vrf_PLAT601_rb15_bbtr_triflat_3d_14K_LIESST 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        105 Ang**3
RESPONSE: The crystal structure is layered with weak interactions  between layers.
;
_vrf_PLAT987_rb15_bbtr_triflat_3d_14K_LIESST 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: BASF/TWIN was introduced into the refinement
;
# Added during the CSD deposition process: Tuesday 19 October 2021 06:20 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 F6 Fe N18 O6 S2'
_chemical_formula_weight         930.70

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'
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      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

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

_cell_length_a                   19.4504(3)
_cell_length_b                   19.4504(3)
_cell_length_c                   18.7290(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6136.3(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    14(1)
_cell_measurement_reflns_used    12581
_cell_measurement_theta_min      2.3960
_cell_measurement_theta_max      33.5600

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             2868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.560
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      14(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            88268
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.360
_diffrn_reflns_theta_max         38.154
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             17647
_reflns_number_gt                10662
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_max     0.786
_reflns_Friedel_fraction_full    0.955

_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1690P)²+16.9659P] 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_abs_structure_details 
;
 Flack x determined using 4189 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.094(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17647
_refine_ls_number_parameters     543
_refine_ls_number_restraints     257
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.1049
_refine_ls_wR_factor_ref         0.3440
_refine_ls_wR_factor_gt          0.2744
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.394
_refine_ls_shift/su_mean         0.085

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
S9A S 0.3371(6) 0.3762(5) 0.3828(4) 0.051(3) Uani 0.277(7) 1 d DG U P A 1
O1A O 0.2947(9) 0.2979(5) 0.3517(8) 0.054(6) Uani 0.277(7) 1 d DG U P A 1
O2A O 0.4205(5) 0.4208(8) 0.3702(8) 0.065(6) Uiso 0.277(7) 1 d DG U P A 1
O3A O 0.3134(10) 0.3809(10) 0.4529(4) 0.039(5) Uani 0.277(7) 1 d DG U P A 1
C9A C 0.3008(7) 0.4321(7) 0.3339(6) 0.054(4) Uiso 0.277(7) 1 d DG U P A 1
F1A F 0.3133(11) 0.4303(11) 0.2651(6) 0.065(4) Uani 0.277(7) 1 d DG U P A 1
F3A F 0.2247(7) 0.4055(11) 0.3422(9) 0.065(4) Uani 0.277(7) 1 d DG U P A 1
F2A F 0.3395(11) 0.5091(6) 0.3523(10) 0.063(6) Uiso 0.277(7) 1 d DG U P A 1
S9B S 0.3170(3) 0.3725(2) 0.3393(3) 0.0667(19) Uani 0.562(7) 1 d G U P B 2
O5A O 0.3658(5) 0.3457(3) 0.3729(5) 0.084(5) Uiso 0.562(7) 1 d G U P B 2
O4A O 0.2351(3) 0.3329(3) 0.3585(5) 0.058(4) Uani 0.562(7) 1 d G U P B 2
O6A O 0.3327(6) 0.3895(4) 0.2660(3) 0.067(5) Uani 0.562(7) 1 d G U P B 2
C9B C 0.3532(3) 0.4711(2) 0.3762(3) 0.047(3) Uiso 0.562(7) 1 d G U P B 2
F4A F 0.3481(5) 0.4683(4) 0.4462(3) 0.046(3) Uiso 0.562(7) 1 d G U P B 2
F5A F 0.4274(3) 0.5215(3) 0.3602(5) 0.0341(17) Uani 0.562(7) 1 d G U P B 2
F6A F 0.3094(4) 0.5028(3) 0.3546(5) 0.045(2) Uiso 0.562(7) 1 d G U P B 2
S9C S 0.3686(9) 0.3715(8) 0.3584(12) 0.057(3) Uani 0.161(5) 1 d G U P C 3
O7A O 0.3409(17) 0.3353(13) 0.4266(14) 0.055(10) Uani 0.161(5) 1 d G U P C 3
O8A O 0.3346(16) 0.3210(11) 0.3000(15) 0.060(10) Uani 0.161(5) 1 d G U P C 3
O9A O 0.4529(9) 0.4259(12) 0.3532(18) 0.055(9) Uani 0.161(5) 1 d G U P C 3
C9C C 0.3282(10) 0.4377(9) 0.3502(11) 0.047 Uiso 0.161(5) 1 d G U P C 3
F7A F 0.2487(11) 0.3977(15) 0.3582(19) 0.054(8) Uiso 0.161(5) 1 d G U P C 3
F8A F 0.3567(18) 0.4948(12) 0.3959(13) 0.065(8) Uani 0.161(5) 1 d G U P C 3
F9A F 0.3429(15) 0.4720(13) 0.2864(11) 0.024(6) Uiso 0.161(5) 1 d G U P C 3
S8C S 0.2840(2) 0.3153(2) 0.8717(2) 0.0290(8) Uiso 0.537(6) 1 d D . P D 4
O1B O 0.2962(8) 0.3143(8) 0.9465(6) 0.041(2) Uiso 0.537(6) 1 d D . P D 4
O3B O 0.3467(8) 0.3330(8) 0.8218(7) 0.041(2) Uiso 0.537(6) 1 d D . P D 4
O2B O 0.2378(5) 0.3529(5) 0.8614(9) 0.0255(16) Uiso 0.537(6) 1 d D . P D 4
C89 C 0.2130(8) 0.2119(7) 0.8683(9) 0.037(3) Uiso 0.537(6) 1 d D . P D 4
F2B F 0.1428(7) 0.1888(7) 0.8370(6) 0.042(3) Uiso 0.537(6) 1 d D . P D 4
F1B F 0.2384(5) 0.1610(5) 0.8583(9) 0.0376(18) Uani 0.537(6) 1 d D U P D 4
F3B F 0.1976(6) 0.2040(6) 0.9402(5) 0.036(2) Uiso 0.537(6) 1 d D . P D 4
S8D S 0.2834(2) 0.3161(2) 0.8469(2) 0.029 Uiso 0.463(5) 1 d D . P D 5
O4B O 0.2965(10) 0.3110(10) 0.7710(7) 0.045(4) Uiso 0.463(5) 1 d D . P D 5
O5B O 0.3528(9) 0.3351(10) 0.8873(8) 0.043(3) Uiso 0.463(5) 1 d D . P D 5
O6B O 0.2441(8) 0.3593(9) 0.8555(17) 0.065(5) Uani 0.463(5) 1 d D . P D 5
C88 C 0.2140(8) 0.2128(8) 0.8507(9) 0.037 Uiso 0.463(5) 1 d D . P D 5
F5B F 0.1963(7) 0.2015(7) 0.7818(6) 0.035(2) Uani 0.463(5) 1 d D U P D 5
F4B F 0.1473(7) 0.1810(7) 0.8898(7) 0.039(3) Uiso 0.463(5) 1 d D . P D 5
F6B F 0.2465(6) 0.1674(5) 0.8620(13) 0.054(3) Uani 0.463(5) 1 d D . P D 5
Fe1 Fe 0.0000 0.0000 0.1103(2) 0.0183(3) Uani 1 3 d S T P . .
Fe2 Fe 0.6667 0.3333 0.1119(2) 0.0216(4) Uani 1 3 d S T P . .
Fe3 Fe 0.3333 0.6667 0.1092(3) 0.0211(5) Uani 1 3 d S T P . .
N2A N 0.1765(3) 0.0912(4) 0.1619(4) 0.0258(13) Uani 1 1 d . . . . .
N3A N 0.1017(4) 0.0763(4) 0.1773(4) 0.0262(13) Uani 1 1 d . . . . .
N1A N 0.2244(4) 0.1474(5) 0.2065(5) 0.0338(17) Uani 1 1 d D . . . .
C1A C 0.3105(5) 0.1779(5) 0.1979(6) 0.033(2) Uani 1 1 d D . . . .
H1A1 H 0.3190 0.1365 0.1759 0.040 Uiso 1 1 calc R U . . .
H1A2 H 0.3364 0.1909 0.2454 0.040 Uiso 1 1 calc R U . . .
C2A C 0.3474(5) 0.2507(7) 0.1518(7) 0.049(3) Uani 1 1 d D . . . .
H2A1 H 0.4057 0.2740 0.1527 0.059 Uiso 1 1 calc R U . . .
H2A2 H 0.3352 0.2902 0.1725 0.059 Uiso 1 1 calc R U . . .
C4A C 0.1060(6) 0.1279(6) 0.2257(5) 0.0354(14) Uani 1 1 d . . . . .
H4A H 0.0625 0.1323 0.2430 0.042 Uiso 1 1 calc R U . . .
C5A C 0.1836(6) 0.1741(6) 0.2466(5) 0.0354(14) Uani 1 1 d . . . . .
H5A H 0.2044 0.2154 0.2812 0.042 Uiso 1 1 calc R U . . .
N1B N 0.0768(5) 0.2230(4) 0.0138(4) 0.0299(16) Uani 1 1 d . . . . .
N2B N 0.0838(4) 0.1706(3) 0.0564(4) 0.0282(14) Uani 1 1 d . . . . .
N3B N 0.0265(4) 0.1020(4) 0.0433(4) 0.0241(13) Uani 1 1 d . . . . .
C1B C 0.1301(7) 0.3080(6) 0.0180(8) 0.047(2) Uani 1 1 d . . . . .
H1B1 H 0.1393 0.3312 -0.0304 0.057 Uiso 1 1 calc R U . . .
H1B2 H 0.1819 0.3188 0.0376 0.057 Uiso 1 1 calc R U . . .
C2B C 0.0947(7) 0.3477(6) 0.06670(17) 0.047(2) Uani 1 1 d D . . . .
H2B1 H 0.1306 0.4060 0.0652 0.057 Uiso 1 1 calc R U . . .
H2B2 H 0.0431 0.3364 0.0465 0.057 Uiso 1 1 calc R U . . .
C4B C -0.0202(6) 0.1069(5) -0.0092(5) 0.035(2) Uani 1 1 d . . . . .
H4B H -0.0657 0.0635 -0.0301 0.042 Uiso 1 1 calc R U . . .
C5B C 0.0109(7) 0.1861(5) -0.0261(5) 0.034(2) Uani 1 1 d . . . . .
H5B H -0.0096 0.2091 -0.0585 0.041 Uiso 1 1 calc R U . . .
N1C N 0.4406(5) 0.2505(5) 0.0184(5) 0.040(2) Uani 1 1 d . . . . .
N2C N 0.4954(5) 0.2449(4) 0.0601(5) 0.040(2) Uani 1 1 d . . . . .
N3C N 0.5630(4) 0.3013(4) 0.0445(4) 0.0267(14) Uani 1 1 d . . . . .
C1C C 0.3547(6) 0.1972(6) 0.0275(7) 0.063(5) Uani 1 1 d D . . . .
H1C1 H 0.3452 0.1475 0.0508 0.076 Uiso 1 1 calc R U . . .
H1C2 H 0.3288 0.1834 -0.0199 0.076 Uiso 1 1 calc R U . . .
C2C C 0.3185(7) 0.2352(8) 0.0719(7) 0.063(4) Uani 1 1 d D . . . .
H2C1 H 0.2601 0.2006 0.0713 0.076 Uiso 1 1 calc R U . . .
H2C2 H 0.3312 0.2864 0.0498 0.076 Uiso 1 1 calc R U . . .
C4C C 0.5550(6) 0.3465(6) -0.0082(5) 0.0329(19) Uani 1 1 d . . . . .
H4C H 0.5971 0.3932 -0.0289 0.040 Uiso 1 1 calc R U . . .
C5C C 0.4776(6) 0.3134(6) -0.0253(5) 0.0323(19) Uani 1 1 d . . . . .
H5C H 0.4544 0.3307 -0.0604 0.039 Uiso 1 1 calc R U . . .
N2D N 0.8401(5) 0.4339(5) 0.1663(5) 0.0376(19) Uani 1 1 d . . . . .
N3D N 0.7698(5) 0.3645(5) 0.1782(5) 0.0317(16) Uani 1 1 d . . . . .
N1D N 0.8922(5) 0.4314(6) 0.2067(6) 0.044(2) Uani 1 1 d . . . . .
C1D C -0.0282(8) 0.5026(8) 0.2009(5) 0.0497(18) Uani 1 1 d D U . . .
H1D1 H 0.0110 0.4904 0.2225 0.060 Uiso 1 1 calc R U . . .
H1D2 H -0.0276 0.5458 0.2293 0.060 Uiso 1 1 calc R U . . .
C2D C -0.0018(8) 0.5323(7) 0.1263(5) 0.0497(18) Uani 1 1 d D U . . .
H2D1 H 0.0521 0.5796 0.1284 0.060 Uiso 1 1 calc R U . . .
H2D2 H -0.0379 0.5493 0.1061 0.060 Uiso 1 1 calc R U . . .
C4D C 0.8665(8) 0.3634(8) 0.2420(7) 0.055(2) Uani 1 1 d . . . . .
H4D H 0.8956 0.3469 0.2712 0.066 Uiso 1 1 calc R U . . .
C5D C 0.7837(8) 0.3215(9) 0.2245(7) 0.055(2) Uani 1 1 d . . . . .
H5D H 0.7453 0.2713 0.2430 0.066 Uiso 1 1 calc R U . . .
N1E N 0.1922(6) 0.4403(4) 0.2009(5) 0.0381(19) Uani 1 1 d D . . . .
N2E N 0.2485(4) 0.4889(4) 0.1586(5) 0.0312(15) Uani 1 1 d . . . . .
N3E N 0.2609(5) 0.5626(4) 0.1775(5) 0.0317(15) Uani 1 1 d . . . . .
C1E C 0.1552(6) 0.3526(4) 0.1891(6) 0.048(3) Uani 1 1 d D U . . .
H1E1 H 0.1408 0.3250 0.2358 0.057 Uiso 1 1 calc R U . . .
H1E2 H 0.1942 0.3413 0.1658 0.057 Uiso 1 1 calc R U . . .
C2E C 0.0824(5) 0.3216(5) 0.14326(16) 0.043(2) Uani 1 1 d D U . . .
H2E1 H 0.0550 0.2628 0.1442 0.052 Uiso 1 1 calc R U . . .
H2E2 H 0.0462 0.3375 0.1653 0.052 Uiso 1 1 calc R U . . .
C4E C 0.2132(6) 0.5549(5) 0.2298(6) 0.0338(19) Uani 1 1 d . . . . .
H4E H 0.2110 0.5969 0.2535 0.041 Uiso 1 1 calc R U . . .
C5E C 0.1659(7) 0.4742(6) 0.2448(6) 0.043(2) Uani 1 1 d . . . . .
H5E H 0.1244 0.4496 0.2790 0.051 Uiso 1 1 calc R U . . .
N2F N 0.1692(4) 0.5697(4) 0.0490(4) 0.0278(15) Uani 1 1 d . . . . .
N3F N 0.2312(4) 0.6356(4) 0.0423(4) 0.0266(13) Uani 1 1 d . . . . .
N1F N 0.1152 0.5742(5) 0.0088(6) 0.058(3) Uani 1 1 d D . . . .
C1F C 0.0323(4) 0.5049(6) 0.0051(7) 0.057(2) Uani 1 1 d D U . . .
H1F1 H -0.0025 0.5219 -0.0180 0.068 Uiso 1 1 calc R U . . .
H1F2 H 0.0320 0.4628 -0.0249 0.068 Uiso 1 1 calc R U . . .
C2F C 0.0000(6) 0.4717(5) 0.0768(6) 0.057(2) Uani 1 1 d D U . . .
H2F1 H 0.0330 0.4516 0.0985 0.068 Uiso 1 1 calc R U . . .
H2F2 H -0.0545 0.4262 0.0714 0.068 Uiso 1 1 calc R U . . .
C4F C 0.2175(8) 0.6854(7) -0.0008(8) 0.055(2) Uani 1 1 d . . . . .
H4F H 0.2549 0.7389 -0.0126 0.066 Uiso 1 1 calc R U . . .
C5F C 0.1442(8) 0.6457(7) -0.0224(8) 0.055(2) Uani 1 1 d . . . . .
H5F H 0.1173 0.6633 -0.0532 0.066 Uiso 1 1 calc R U . . .


_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
S9A O3A 1.4102 . ?
S9A O2A 1.4251 . ?
S9A O1A 1.4417 . ?
S9A C9A 1.8118 . ?
C9A F3A 1.3106 . ?
C9A F1A 1.3145 . ?
C9A F2A 1.3427 . ?
S9B O6A 1.4095 . ?
S9B O4A 1.4255 . ?
S9B O5A 1.4375 . ?
S9B C9B 1.8159 . ?
C9B F5A 1.3104 . ?
C9B F4A 1.3145 . ?
C9B F6A 1.3405 . ?
S9C O8A 1.3962 . ?
S9C O7A 1.4283 . ?
S9C O9A 1.4434 . ?
S9C C9C 1.8195 . ?
C9C F8A 1.2881 . ?
C9C F9A 1.3270 . ?
C9C F7A 1.3479 . ?
S8C O1B 1.423(13) . ?
S8C O2B 1.427(9) . ?
S8C O3B 1.435(13) . ?
S8C C89 1.782(12) . ?
C89 F1B 1.325(14) . ?
C89 F2B 1.340(15) . ?
C89 F3B 1.372(17) . ?
S8D O6B 1.398(13) . ?
S8D O5B 1.426(14) . ?
S8D O4B 1.456(14) . ?
S8D C88 1.776(13) . ?
C88 F5B 1.325(18) . ?
C88 F6B 1.334(16) . ?
C88 F4B 1.342(16) . ?
Fe1 N3B 2.180(7) 3 ?
Fe1 N3B 2.180(7) 5 ?
Fe1 N3B 2.180(7) . ?
Fe1 N3A 2.181(7) 3 ?
Fe1 N3A 2.181(7) . ?
Fe1 N3A 2.181(7) 5 ?
Fe2 N3D 2.172(8) 5_665 ?
Fe2 N3D 2.172(8) . ?
Fe2 N3D 2.172(8) 3_655 ?
Fe2 N3C 2.190(7) . ?
Fe2 N3C 2.190(7) 3_655 ?
Fe2 N3C 2.190(7) 5_665 ?
Fe3 N3F 2.164(7) . ?
Fe3 N3F 2.165(7) 5_565 ?
Fe3 N3F 2.165(7) 3_665 ?
Fe3 N3E 2.206(8) . ?
Fe3 N3E 2.206(8) 5_565 ?
Fe3 N3E 2.206(8) 3_665 ?
N2A N1A 1.319(11) . ?
N2A N3A 1.365(9) . ?
N3A C4A 1.323(12) . ?
N1A C5A 1.371(14) . ?
N1A C1A 1.480(11) . ?
C1A C2A 1.499(12) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C2C 1.573(14) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C4A C5A 1.372(14) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
N1B C5B 1.340(14) . ?
N1B N2B 1.354(10) . ?
N1B C1B 1.449(13) . ?
N2B N3B 1.263(10) . ?
N3B C4B 1.373(12) . ?
C1B C2B 1.560(15) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C2E 1.5003(14) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C4B C5B 1.382(12) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
N1C C5C 1.343(13) . ?
N1C N2C 1.369(11) . ?
N1C C1C 1.472(13) . ?
N2C N3C 1.254(10) . ?
N3C C4C 1.380(12) . ?
C1C C2C 1.5002(14) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C4C C5C 1.348(13) . ?
C4C H4C 0.9500 . ?
C5C H5C 0.9500 . ?
N2D N1D 1.284(12) . ?
N2D N3D 1.378(11) . ?
N3D C5D 1.323(15) . ?
N1D C4D 1.333(17) . ?
N1D C1D 1.478(15) 1_655 ?
C1D N1D 1.478(15) 1_455 ?
C1D C2D 1.5000(14) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C2F 1.514(10) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C4D C5D 1.432(17) . ?
C4D H4D 0.9500 . ?
C5D H5D 0.9500 . ?
N1E N2E 1.298(10) . ?
N1E C5E 1.307(14) . ?
N1E C1E 1.4996(14) . ?
N2E N3E 1.374(10) . ?
N3E C4E 1.306(13) . ?
C1E C2E 1.5003(14) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C4E C5E 1.395(13) . ?
C4E H4E 0.9500 . ?
C5E H5E 0.9500 . ?
N2F N3F 1.252(10) . ?
N2F N1F 1.329(10) . ?
N3F C4F 1.385(13) . ?
N1F C5F 1.346(15) . ?
N1F C1F 1.5000(14) . ?
C1F C2F 1.487(14) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
C4F C5F 1.300(17) . ?
C4F H4F 0.9500 . ?
C5F H5F 0.9500 . ?

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
O3A S9A O2A 115.1 . . ?
O3A S9A O1A 114.3 . . ?
O2A S9A O1A 116.9 . . ?
O3A S9A C9A 101.1 . . ?
O2A S9A C9A 102.5 . . ?
O1A S9A C9A 103.9 . . ?
F3A C9A F1A 107.0 . . ?
F3A C9A F2A 107.5 . . ?
F1A C9A F2A 105.8 . . ?
F3A C9A S9A 113.9 . . ?
F1A C9A S9A 110.3 . . ?
F2A C9A S9A 111.8 . . ?
O6A S9B O4A 115.1 . . ?
O6A S9B O5A 114.0 . . ?
O4A S9B O5A 117.0 . . ?
O6A S9B C9B 101.5 . . ?
O4A S9B C9B 102.4 . . ?
O5A S9B C9B 103.8 . . ?
F5A C9B F4A 106.9 . . ?
F5A C9B F6A 107.7 . . ?
F4A C9B F6A 105.5 . . ?
F5A C9B S9B 113.8 . . ?
F4A C9B S9B 110.7 . . ?
F6A C9B S9B 111.8 . . ?
O8A S9C O7A 115.2 . . ?
O8A S9C O9A 115.3 . . ?
O7A S9C O9A 115.6 . . ?
O8A S9C C9C 102.2 . . ?
O7A S9C C9C 103.6 . . ?
O9A S9C C9C 102.1 . . ?
F8A C9C F9A 105.9 . . ?
F8A C9C F7A 107.3 . . ?
F9A C9C F7A 106.6 . . ?
F8A C9C S9C 113.8 . . ?
F9A C9C S9C 111.8 . . ?
F7A C9C S9C 111.1 . . ?
O1B S8C O2B 107.0(9) . . ?
O1B S8C O3B 121.1(8) . . ?
O2B S8C O3B 117.8(9) . . ?
O1B S8C C89 93.5(8) . . ?
O2B S8C C89 104.0(6) . . ?
O3B S8C C89 109.4(8) . . ?
F1B C89 F2B 112.7(12) . . ?
F1B C89 F3B 101.3(13) . . ?
F2B C89 F3B 105.3(12) . . ?
F1B C89 S8C 118.7(9) . . ?
F2B C89 S8C 118.7(10) . . ?
F3B C89 S8C 95.4(9) . . ?
O6B S8D O5B 120.9(12) . . ?
O6B S8D O4B 108.7(14) . . ?
O5B S8D O4B 111.1(9) . . ?
O6B S8D C88 109.9(8) . . ?
O5B S8D C88 110.9(9) . . ?
O4B S8D C88 91.3(9) . . ?
F5B C88 F6B 102.4(15) . . ?
F5B C88 F4B 110.1(13) . . ?
F6B C88 F4B 106.1(13) . . ?
F5B C88 S8D 97.8(10) . . ?
F6B C88 S8D 114.3(10) . . ?
F4B C88 S8D 123.8(11) . . ?
N3B Fe1 N3B 90.2(3) 3 5 ?
N3B Fe1 N3B 90.2(3) 3 . ?
N3B Fe1 N3B 90.2(3) 5 . ?
N3B Fe1 N3A 89.47(19) 3 3 ?
N3B Fe1 N3A 179.5(2) 5 3 ?
N3B Fe1 N3A 90.2(2) . 3 ?
N3B Fe1 N3A 179.50(19) 3 . ?
N3B Fe1 N3A 90.2(2) 5 . ?
N3B Fe1 N3A 89.47(19) . . ?
N3A Fe1 N3A 90.1(3) 3 . ?
N3B Fe1 N3A 90.2(2) 3 5 ?
N3B Fe1 N3A 89.47(19) 5 5 ?
N3B Fe1 N3A 179.50(19) . 5 ?
N3A Fe1 N3A 90.1(3) 3 5 ?
N3A Fe1 N3A 90.1(3) . 5 ?
N3D Fe2 N3D 90.5(3) 5_665 . ?
N3D Fe2 N3D 90.5(3) 5_665 3_655 ?
N3D Fe2 N3D 90.5(3) . 3_655 ?
N3D Fe2 N3C 89.5(2) 5_665 . ?
N3D Fe2 N3C 179.5(2) . . ?
N3D Fe2 N3C 89.9(2) 3_655 . ?
N3D Fe2 N3C 89.9(2) 5_665 3_655 ?
N3D Fe2 N3C 89.5(2) . 3_655 ?
N3D Fe2 N3C 179.5(2) 3_655 3_655 ?
N3C Fe2 N3C 90.1(3) . 3_655 ?
N3D Fe2 N3C 179.5(2) 5_665 5_665 ?
N3D Fe2 N3C 89.9(2) . 5_665 ?
N3D Fe2 N3C 89.5(2) 3_655 5_665 ?
N3C Fe2 N3C 90.1(3) . 5_665 ?
N3C Fe2 N3C 90.1(3) 3_655 5_665 ?
N3F Fe3 N3F 89.8(3) . 5_565 ?
N3F Fe3 N3F 89.8(3) . 3_665 ?
N3F Fe3 N3F 89.8(3) 5_565 3_665 ?
N3F Fe3 N3E 90.2(2) . . ?
N3F Fe3 N3E 180.0(3) 5_565 . ?
N3F Fe3 N3E 90.2(2) 3_665 . ?
N3F Fe3 N3E 90.2(2) . 5_565 ?
N3F Fe3 N3E 90.2(2) 5_565 5_565 ?
N3F Fe3 N3E 180.0(3) 3_665 5_565 ?
N3E Fe3 N3E 89.8(3) . 5_565 ?
N3F Fe3 N3E 180.0(3) . 3_665 ?
N3F Fe3 N3E 90.2(2) 5_565 3_665 ?
N3F Fe3 N3E 90.2(2) 3_665 3_665 ?
N3E Fe3 N3E 89.8(3) . 3_665 ?
N3E Fe3 N3E 89.8(3) 5_565 3_665 ?
N1A N2A N3A 106.1(7) . . ?
C4A N3A N2A 109.1(7) . . ?
C4A N3A Fe1 127.0(7) . . ?
N2A N3A Fe1 122.0(6) . . ?
N2A N1A C5A 111.0(7) . . ?
N2A N1A C1A 116.9(8) . . ?
C5A N1A C1A 131.4(8) . . ?
N1A C1A C2A 110.6(7) . . ?
N1A C1A H1A1 109.5 . . ?
C2A C1A H1A1 109.5 . . ?
N1A C1A H1A2 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 108.1 . . ?
C1A C2A C2C 114.2(9) . . ?
C1A C2A H2A1 108.7 . . ?
C2C C2A H2A1 108.8 . . ?
C1A C2A H2A2 108.7 . . ?
C2C C2A H2A2 108.6 . . ?
H2A1 C2A H2A2 107.6 . . ?
N3A C4A C5A 108.9(10) . . ?
N3A C4A H4A 125.5 . . ?
C5A C4A H4A 125.5 . . ?
N1A C5A C4A 104.5(8) . . ?
N1A C5A H5A 127.7 . . ?
C4A C5A H5A 127.7 . . ?
C5B N1B N2B 110.8(7) . . ?
C5B N1B C1B 126.1(9) . . ?
N2B N1B C1B 122.8(9) . . ?
N3B N2B N1B 108.2(8) . . ?
N2B N3B C4B 109.3(7) . . ?
N2B N3B Fe1 122.1(6) . . ?
C4B N3B Fe1 127.7(6) . . ?
N1B C1B C2B 110.8(8) . . ?
N1B C1B H1B1 109.5 . . ?
C2B C1B H1B1 109.5 . . ?
N1B C1B H1B2 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 108.1 . . ?
C2E C2B C1B 115.2(7) . . ?
C2E C2B H2B1 108.5 . . ?
C1B C2B H2B1 108.5 . . ?
C2E C2B H2B2 108.5 . . ?
C1B C2B H2B2 108.5 . . ?
H2B1 C2B H2B2 107.5 . . ?
N3B C4B C5B 107.8(8) . . ?
N3B C4B H4B 126.1 . . ?
C5B C4B H4B 126.1 . . ?
N1B C5B C4B 103.7(8) . . ?
N1B C5B H5B 128.1 . . ?
C4B C5B H5B 128.1 . . ?
C5C N1C N2C 109.7(8) . . ?
C5C N1C C1C 127.9(9) . . ?
N2C N1C C1C 122.2(9) . . ?
N3C N2C N1C 108.3(8) . . ?
N2C N3C C4C 108.8(7) . . ?
N2C N3C Fe2 121.8(6) . . ?
C4C N3C Fe2 127.7(6) . . ?
N1C C1C C2C 111.4(9) . . ?
N1C C1C H1C1 109.3 . . ?
C2C C1C H1C1 109.4 . . ?
N1C C1C H1C2 109.4 . . ?
C2C C1C H1C2 109.3 . . ?
H1C1 C1C H1C2 108.0 . . ?
C1C C2C C2A 114.3(8) . . ?
C1C C2C H2C1 108.7 . . ?
C2A C2C H2C1 108.7 . . ?
C1C C2C H2C2 108.7 . . ?
C2A C2C H2C2 108.7 . . ?
H2C1 C2C H2C2 107.6 . . ?
C5C C4C N3C 108.7(9) . . ?
C5C C4C H4C 125.6 . . ?
N3C C4C H4C 125.7 . . ?
N1C C5C C4C 104.5(8) . . ?
N1C C5C H5C 127.7 . . ?
C4C C5C H5C 127.8 . . ?
N1D N2D N3D 106.4(9) . . ?
C5D N3D N2D 108.0(9) . . ?
C5D N3D Fe2 130.6(8) . . ?
N2D N3D Fe2 120.4(7) . . ?
N2D N1D C4D 114.8(9) . . ?
N2D N1D C1D 113.4(10) . 1_655 ?
C4D N1D C1D 131.6(10) . 1_655 ?
N1D C1D C2D 115.2(11) 1_455 . ?
N1D C1D H1D1 108.5 1_455 . ?
C2D C1D H1D1 108.5 . . ?
N1D C1D H1D2 108.5 1_455 . ?
C2D C1D H1D2 108.5 . . ?
H1D1 C1D H1D2 107.5 . . ?
C1D C2D C2F 114.0(8) . . ?
C1D C2D H2D1 108.7 . . ?
C2F C2D H2D1 108.7 . . ?
C1D C2D H2D2 108.7 . . ?
C2F C2D H2D2 108.7 . . ?
H2D1 C2D H2D2 107.6 . . ?
N1D C4D C5D 102.0(10) . . ?
N1D C4D H4D 129.0 . . ?
C5D C4D H4D 129.0 . . ?
N3D C5D C4D 108.5(12) . . ?
N3D C5D H5D 125.7 . . ?
C4D C5D H5D 125.7 . . ?
N2E N1E C5E 114.7(7) . . ?
N2E N1E C1E 119.3(8) . . ?
C5E N1E C1E 125.4(9) . . ?
N1E N2E N3E 104.3(7) . . ?
C4E N3E N2E 109.2(8) . . ?
C4E N3E Fe3 129.1(6) . . ?
N2E N3E Fe3 120.4(6) . . ?
N1E C1E C2E 111.2(8) . . ?
N1E C1E H1E1 109.4 . . ?
C2E C1E H1E1 109.4 . . ?
N1E C1E H1E2 109.4 . . ?
C2E C1E H1E2 109.4 . . ?
H1E1 C1E H1E2 108.0 . . ?
C2B C2E C1E 116.9(7) . . ?
C2B C2E H2E1 108.1 . . ?
C1E C2E H2E1 108.1 . . ?
C2B C2E H2E2 108.1 . . ?
C1E C2E H2E2 108.1 . . ?
H2E1 C2E H2E2 107.3 . . ?
N3E C4E C5E 108.1(9) . . ?
N3E C4E H4E 125.9 . . ?
C5E C4E H4E 125.9 . . ?
N1E C5E C4E 103.6(9) . . ?
N1E C5E H5E 128.2 . . ?
C4E C5E H5E 128.2 . . ?
N3F N2F N1F 105.3(7) . . ?
N2F N3F C4F 110.5(8) . . ?
N2F N3F Fe3 120.5(6) . . ?
C4F N3F Fe3 127.8(7) . . ?
N2F N1F C5F 112.1(6) . . ?
N2F N1F C1F 119.8(9) . . ?
C5F N1F C1F 128.0(9) . . ?
C2F C1F N1F 112.3(8) . . ?
C2F C1F H1F1 109.2 . . ?
N1F C1F H1F1 109.2 . . ?
C2F C1F H1F2 109.2 . . ?
N1F C1F H1F2 109.2 . . ?
H1F1 C1F H1F2 107.9 . . ?
C1F C2F C2D 112.6(8) . . ?
C1F C2F H2F1 109.1 . . ?
C2D C2F H2F1 109.1 . . ?
C1F C2F H2F2 109.1 . . ?
C2D C2F H2F2 109.1 . . ?
H2F1 C2F H2F2 107.8 . . ?
C5F C4F N3F 107.6(11) . . ?
C5F C4F H4F 126.2 . . ?
N3F C4F H4F 126.2 . . ?
C4F C5F N1F 104.3(9) . . ?
C4F C5F H5F 127.8 . . ?
N1F C5F H5F 127.8 . . ?

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
O3A S9A C9A F3A -55.8 . . . . ?
O2A S9A C9A F3A -174.9 . . . . ?
O1A S9A C9A F3A 63.0 . . . . ?
O3A S9A C9A F1A -176.1 . . . . ?
O2A S9A C9A F1A 64.8 . . . . ?
O1A S9A C9A F1A -57.4 . . . . ?
O3A S9A C9A F2A 66.4 . . . . ?
O2A S9A C9A F2A -52.7 . . . . ?
O1A S9A C9A F2A -174.8 . . . . ?
O6A S9B C9B F5A -55.7 . . . . ?
O4A S9B C9B F5A -174.8 . . . . ?
O5A S9B C9B F5A 62.9 . . . . ?
O6A S9B C9B F4A -176.1 . . . . ?
O4A S9B C9B F4A 64.7 . . . . ?
O5A S9B C9B F4A -57.6 . . . . ?
O6A S9B C9B F6A 66.6 . . . . ?
O4A S9B C9B F6A -52.6 . . . . ?
O5A S9B C9B F6A -174.9 . . . . ?
O8A S9C C9C F8A -174.7 . . . . ?
O7A S9C C9C F8A 65.3 . . . . ?
O9A S9C C9C F8A -55.1 . . . . ?
O8A S9C C9C F9A -54.8 . . . . ?
O7A S9C C9C F9A -174.8 . . . . ?
O9A S9C C9C F9A 64.8 . . . . ?
O8A S9C C9C F7A 64.1 . . . . ?
O7A S9C C9C F7A -55.9 . . . . ?
O9A S9C C9C F7A -176.3 . . . . ?
O1B S8C C89 F1B -88.1(15) . . . . ?
O2B S8C C89 F1B 163.4(14) . . . . ?
O3B S8C C89 F1B 36.7(17) . . . . ?
O1B S8C C89 F2B 128.6(13) . . . . ?
O2B S8C C89 F2B 20.1(15) . . . . ?
O3B S8C C89 F2B -106.6(13) . . . . ?
O1B S8C C89 F3B 17.9(10) . . . . ?
O2B S8C C89 F3B -90.6(11) . . . . ?
O3B S8C C89 F3B 142.7(9) . . . . ?
O6B S8D C88 F5B 89.5(17) . . . . ?
O5B S8D C88 F5B -134.2(11) . . . . ?
O4B S8D C88 F5B -20.9(11) . . . . ?
O6B S8D C88 F6B -163(2) . . . . ?
O5B S8D C88 F6B -26.7(18) . . . . ?
O4B S8D C88 F6B 86.5(17) . . . . ?
O6B S8D C88 F4B -31(2) . . . . ?
O5B S8D C88 F4B 105.2(15) . . . . ?
O4B S8D C88 F4B -141.6(15) . . . . ?
N1A N2A N3A C4A 5.7(10) . . . . ?
N1A N2A N3A Fe1 171.3(5) . . . . ?
N3A N2A N1A C5A -5.0(10) . . . . ?
N3A N2A N1A C1A -176.5(7) . . . . ?
N2A N1A C1A C2A 94.4(11) . . . . ?
C5A N1A C1A C2A -75.0(15) . . . . ?
N1A C1A C2A C2C -66.4(12) . . . . ?
N2A N3A C4A C5A -4.3(11) . . . . ?
Fe1 N3A C4A C5A -169.0(7) . . . . ?
N2A N1A C5A C4A 2.4(11) . . . . ?
C1A N1A C5A C4A 172.4(9) . . . . ?
N3A C4A C5A N1A 1.2(11) . . . . ?
C5B N1B N2B N3B 2.1(9) . . . . ?
C1B N1B N2B N3B 176.1(8) . . . . ?
N1B N2B N3B C4B 0.5(9) . . . . ?
N1B N2B N3B Fe1 -169.5(5) . . . . ?
C5B N1B C1B C2B 77.9(13) . . . . ?
N2B N1B C1B C2B -95.2(10) . . . . ?
N1B C1B C2B C2E 62.7(13) . . . . ?
N2B N3B C4B C5B -2.7(11) . . . . ?
Fe1 N3B C4B C5B 166.5(6) . . . . ?
N2B N1B C5B C4B -3.6(10) . . . . ?
C1B N1B C5B C4B -177.4(9) . . . . ?
N3B C4B C5B N1B 3.8(11) . . . . ?
C5C N1C N2C N3C 0.7(13) . . . . ?
C1C N1C N2C N3C -174.7(10) . . . . ?
N1C N2C N3C C4C 0.2(12) . . . . ?
N1C N2C N3C Fe2 166.4(6) . . . . ?
C5C N1C C1C C2C -76.9(15) . . . . ?
N2C N1C C1C C2C 97.5(12) . . . . ?
N1C C1C C2C C2A -66.0(12) . . . . ?
C1A C2A C2C C1C -76.5(9) . . . . ?
N2C N3C C4C C5C -1.1(12) . . . . ?
Fe2 N3C C4C C5C -166.2(7) . . . . ?
N2C N1C C5C C4C -1.3(12) . . . . ?
C1C N1C C5C C4C 173.7(11) . . . . ?
N3C C4C C5C N1C 1.5(12) . . . . ?
N1D N2D N3D C5D -2.1(13) . . . . ?
N1D N2D N3D Fe2 -171.9(7) . . . . ?
N3D N2D N1D C4D 5.4(14) . . . . ?
N3D N2D N1D C1D -179.5(9) . . . 1_655 ?
N1D C1D C2D C2F -58.1(15) 1_455 . . . ?
N2D N1D C4D C5D -6.0(16) . . . . ?
C1D N1D C4D C5D 179.9(13) 1_655 . . . ?
N2D N3D C5D C4D -1.5(15) . . . . ?
Fe2 N3D C5D C4D 166.9(9) . . . . ?
N1D C4D C5D N3D 4.3(16) . . . . ?
C5E N1E N2E N3E 0.7(13) . . . . ?
C1E N1E N2E N3E 172.0(8) . . . . ?
N1E N2E N3E C4E 0.8(11) . . . . ?
N1E N2E N3E Fe3 -167.6(7) . . . . ?
N2E N1E C1E C2E -93.5(11) . . . . ?
C5E N1E C1E C2E 76.8(14) . . . . ?
C1B C2B C2E C1E 74.2(9) . . . . ?
N1E C1E C2E C2B 67.8(11) . . . . ?
N2E N3E C4E C5E -1.9(12) . . . . ?
Fe3 N3E C4E C5E 165.2(8) . . . . ?
N2E N1E C5E C4E -1.8(14) . . . . ?
C1E N1E C5E C4E -172.5(10) . . . . ?
N3E C4E C5E N1E 2.2(12) . . . . ?
N1F N2F N3F C4F 2.2(12) . . . . ?
N1F N2F N3F Fe3 170.9(7) . . . . ?
N3F N2F N1F C5F -1.5(14) . . . . ?
N3F N2F N1F C1F -179.2(10) . . . . ?
N2F N1F C1F C2F 46.5(16) . . . . ?
C5F N1F C1F C2F -130.7(15) . . . . ?
N1F C1F C2F C2D 58.9(15) . . . . ?
C1D C2D C2F C1F -175.6(8) . . . . ?
N2F N3F C4F C5F -2.1(16) . . . . ?
Fe3 N3F C4F C5F -169.8(9) . . . . ?
N3F C4F C5F N1F 1.0(17) . . . . ?
N2F N1F C5F C4F 0.3(17) . . . . ?
C1F N1F C5F C4F 177.6(13) . . . . ?

_refine_diff_density_max         3.089
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.166

_shelxl_version_number           2014/6




####################################################################### 
# 
# 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_rb15_bbtr_triflat_2f_14K
_database_code_depnum_ccdc_archive 'CCDC 2116790'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;Institute of Physics, University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 F6 Fe N18 O6 S2'
_chemical_formula_weight         930.70

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'
Fe Fe 0.3463 0.8444 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.9537(3)
_cell_length_b                   18.9537(3)
_cell_length_c                   28.4241(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8843.1(3)
_cell_formula_units_Z            9
_cell_measurement_temperature    14(1)
_cell_measurement_reflns_used    14224
_cell_measurement_theta_min      2.5670
_cell_measurement_theta_max      38.0650

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             4302
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      14(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            20192
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.583
_diffrn_reflns_theta_max         26.356
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4017
_reflns_number_gt                3904
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0622P)²+30.3765P] 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         4017
_refine_ls_number_parameters     339
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.044
_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
Fe2 Fe 0.3333 0.6667 0.50753(2) 0.01510(16) Uani 1 3 d S T P . .
Fe1 Fe 1.0000 1.0000 0.5000 0.00833(18) Uani 1 6 d S T P . .
N1 N 0.55173(14) 0.75242(14) 0.44357(8) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.50201(13) 0.75446(16) 0.47573(8) 0.0174(4) Uani 1 1 d . . . . .
N3 N 0.42850(14) 0.69238(14) 0.46682(8) 0.0166(5) Uani 1 1 d . . . . .
C1 C 0.64026(15) 0.80754(16) 0.44752(10) 0.0195(6) Uani 1 1 d . . . . .
H1A H 0.6511 0.8585 0.4634 0.023 Uiso 1 1 calc R U . . .
H1B H 0.6646 0.8217 0.4157 0.023 Uiso 1 1 calc R U . . .
C2 C 0.67916(17) 0.76730(18) 0.47540(10) 0.0226(6) Uani 1 1 d . . . . .
H2A H 0.7391 0.8026 0.4740 0.027 Uiso 1 1 calc R U . . .
H2B H 0.6651 0.7149 0.4602 0.027 Uiso 1 1 calc R U . . .
C4 C 0.43339(16) 0.65176(17) 0.42864(10) 0.0198(6) Uani 1 1 d . . . . .
H4 H 0.3893 0.6046 0.4149 0.024 Uiso 1 1 calc R U . . .
C5 C 0.51200(17) 0.68993(18) 0.41348(10) 0.0189(5) Uani 1 1 d . . . . .
H5 H 0.5339 0.6757 0.3875 0.023 Uiso 1 1 calc R U . . .
N11 N 0.41427(17) 0.52856(16) 0.56774(10) 0.0278(6) Uani 1 1 d . . . . .
N12 N 0.42052(18) 0.58678(18) 0.53899(9) 0.0238(5) Uani 1 1 d . . . . .
N13 N 0.35724(15) 0.59576(15) 0.54754(9) 0.0224(5) Uani 1 1 d . . . . .
C11 C 0.4757(2) 0.5026(2) 0.56681(12) 0.0357(8) Uani 1 1 d . . . . .
H11A H 0.4477 0.4429 0.5718 0.043 Uiso 0.477(7) 1 calc R U P A 1
H11B H 0.5136 0.5287 0.5934 0.043 Uiso 0.477(7) 1 calc R U P A 1
H11C H 0.4631 0.4610 0.5914 0.043 Uiso 0.523(7) 1 calc R U P A 2
H11D H 0.5303 0.5498 0.5734 0.043 Uiso 0.523(7) 1 calc R U P A 2
C12A C 0.5247(4) 0.5225(4) 0.5219(3) 0.0284(9) Uani 0.477(7) 1 d . . P A 1
H12A H 0.5686 0.5092 0.5264 0.034 Uiso 0.477(7) 1 calc R U P A 1
H12B H 0.5510 0.5819 0.5162 0.034 Uiso 0.477(7) 1 calc R U P A 1
C12B C 0.4753(4) 0.4664(4) 0.5174(2) 0.0284(9) Uani 0.523(7) 1 d . . P A 2
H12C H 0.4983 0.4298 0.5200 0.034 Uiso 0.523(7) 1 calc R U P A 2
H12D H 0.4185 0.4338 0.5060 0.034 Uiso 0.523(7) 1 calc R U P A 2
C14 C 0.3116(2) 0.5434(2) 0.58220(12) 0.0322(7) Uani 1 1 d . . . . .
H14 H 0.2628 0.5378 0.5950 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3482(2) 0.5003(2) 0.59528(13) 0.0338(8) Uani 1 1 d . . . . .
H15 H 0.3308 0.4592 0.6188 0.041 Uiso 1 1 calc R U . . .
N21 N 0.78065(13) 0.85983(13) 0.56163(8) 0.0133(4) Uani 1 1 d . . . . .
N22 N 0.83083(12) 0.91618(16) 0.53102(7) 0.0128(4) Uani 1 1 d . . . . .
N23 N 0.90420(13) 0.92848(13) 0.54006(7) 0.0113(4) Uani 1 1 d . . . . .
C21 C 0.69228(16) 0.82714(18) 0.55807(10) 0.0200(6) Uani 1 1 d . . . . .
H21A H 0.6816 0.8691 0.5446 0.024 Uiso 1 1 calc R U . . .
H21B H 0.6677 0.8131 0.5898 0.024 Uiso 1 1 calc R U . . .
C22 C 0.65322(16) 0.75113(18) 0.52690(10) 0.0208(6) Uani 1 1 d . . . . .
H22A H 0.6674 0.7112 0.5396 0.025 Uiso 1 1 calc R U . . .
H22B H 0.5933 0.7262 0.5286 0.025 Uiso 1 1 calc R U . . .
C24 C 0.90033(17) 0.88021(17) 0.57689(9) 0.0154(5) Uani 1 1 d . . . . .
H24 H 0.9450 0.8781 0.5905 0.019 Uiso 1 1 calc R U . . .
C25 C 0.82084(17) 0.83562(17) 0.59049(9) 0.0163(5) Uani 1 1 d . . . . .
H25 H 0.7987 0.7962 0.6149 0.020 Uiso 1 1 calc R U . . .
S99A S 0.65388(7) 0.62847(8) 0.65297(5) 0.0188(3) Uani 0.749(2) 1 d D . P B 3
C99A C 0.68181(12) 0.55548(14) 0.67588(7) 0.0187(8) Uani 0.749(2) 1 d D U P B 3
F1A F 0.64032(16) 0.48369(13) 0.65513(9) 0.0317(5) Uani 0.749(2) 1 d D . P B 3
F2A F 0.66552(15) 0.54351(14) 0.72134(7) 0.0244(5) Uani 0.749(2) 1 d D . P B 3
F3A F 0.76027(12) 0.58214(14) 0.66969(8) 0.0237(5) Uani 0.749(2) 1 d D . P B 3
O1A O 0.56865(9) 0.59041(16) 0.66335(10) 0.0241(6) Uani 0.749(2) 1 d D . P B 3
O2A O 0.70468(18) 0.70134(13) 0.67881(10) 0.0264(7) Uani 0.749(2) 1 d D . P B 3
O3A O 0.67400(17) 0.6319(2) 0.60415(6) 0.0296(7) Uani 0.749(2) 1 d D . P B 3
S99B S 0.6641(3) 0.6438(3) 0.67232(18) 0.0377(13) Uani 0.251(2) 1 d D . P B 4
C99B C 0.6427(5) 0.5417(5) 0.6552(3) 0.033(3) Uani 0.251(2) 1 d D U P B 4
F1B F 0.6883(5) 0.5188(5) 0.6789(3) 0.0317(5) Uani 0.251(2) 1 d D . P B 4
F2B F 0.6590(5) 0.5392(5) 0.6101(2) 0.039(2) Uani 0.251(2) 1 d D . P B 4
F3B F 0.5649(4) 0.4856(5) 0.6624(3) 0.039(2) Uani 0.251(2) 1 d D . P B 4
O1B O 0.7507(5) 0.6909(5) 0.6633(4) 0.041(3) Uani 0.251(2) 1 d D . P B 4
O2B O 0.6141(6) 0.6578(6) 0.6405(3) 0.043(3) Uani 0.251(2) 1 d D . P B 4
O3B O 0.6427(6) 0.6343(6) 0.7202(3) 0.044(3) Uani 0.251(2) 1 d D . P B 4


_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
Fe2 N13 1.978(3) 2_665 ?
Fe2 N13 1.978(3) . ?
Fe2 N13 1.978(3) 3_565 ?
Fe2 N3 1.987(2) 2_665 ?
Fe2 N3 1.987(2) 3_565 ?
Fe2 N3 1.988(2) . ?
Fe1 N23 1.992(2) 11_566 ?
Fe1 N23 1.992(2) 2_765 ?
Fe1 N23 1.992(2) . ?
Fe1 N23 1.992(2) 10_776 ?
Fe1 N23 1.993(2) 12_656 ?
Fe1 N23 1.993(2) 3_675 ?
N1 N2 1.327(3) . ?
N1 C5 1.345(4) . ?
N1 C1 1.472(3) . ?
N2 N3 1.323(3) . ?
N3 C4 1.360(4) . ?
C1 C2 1.522(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C22 1.526(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.361(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
N11 N12 1.330(4) . ?
N11 C15 1.340(5) . ?
N11 C11 1.473(4) . ?
N12 N13 1.315(4) . ?
N13 C14 1.359(4) . ?
C11 C12A 1.511(9) . ?
C11 C12B 1.561(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C12A C12A 1.537(14) 10_666 ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12B C12B 1.511(13) 10_666 ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C14 C15 1.361(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N21 N22 1.337(3) . ?
N21 C25 1.346(4) . ?
N21 C21 1.470(3) . ?
N22 N23 1.315(3) . ?
N23 C24 1.368(3) . ?
C21 C22 1.530(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C25 1.364(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
S99A O2A 1.4298(10) . ?
S99A O3A 1.4319(10) . ?
S99A O1A 1.4323(10) . ?
S99A C99A 1.831(3) . ?
C99A F2A 1.3215(10) . ?
C99A F3A 1.3215(10) . ?
C99A F1A 1.3220(10) . ?
S99B O3B 1.407(7) . ?
S99B O2B 1.429(7) . ?
S99B O1B 1.446(8) . ?
S99B C99B 1.832(8) . ?
C99B F2B 1.327(8) . ?
C99B F1B 1.328(8) . ?
C99B F3B 1.334(8) . ?

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
N13 Fe2 N13 90.24(11) 2_665 . ?
N13 Fe2 N13 90.24(11) 2_665 3_565 ?
N13 Fe2 N13 90.25(11) . 3_565 ?
N13 Fe2 N3 90.76(10) 2_665 2_665 ?
N13 Fe2 N3 178.96(9) . 2_665 ?
N13 Fe2 N3 89.47(9) 3_565 2_665 ?
N13 Fe2 N3 178.96(9) 2_665 3_565 ?
N13 Fe2 N3 89.48(9) . 3_565 ?
N13 Fe2 N3 90.76(10) 3_565 3_565 ?
N3 Fe2 N3 89.53(9) 2_665 3_565 ?
N13 Fe2 N3 89.48(10) 2_665 . ?
N13 Fe2 N3 90.76(10) . . ?
N13 Fe2 N3 178.96(9) 3_565 . ?
N3 Fe2 N3 89.53(9) 2_665 . ?
N3 Fe2 N3 89.53(9) 3_565 . ?
N23 Fe1 N23 180.0 11_566 2_765 ?
N23 Fe1 N23 89.42(8) 11_566 . ?
N23 Fe1 N23 90.58(8) 2_765 . ?
N23 Fe1 N23 90.58(8) 11_566 10_776 ?
N23 Fe1 N23 89.42(8) 2_765 10_776 ?
N23 Fe1 N23 180.00(10) . 10_776 ?
N23 Fe1 N23 90.58(8) 11_566 12_656 ?
N23 Fe1 N23 89.42(8) 2_765 12_656 ?
N23 Fe1 N23 89.42(8) . 12_656 ?
N23 Fe1 N23 90.57(8) 10_776 12_656 ?
N23 Fe1 N23 89.42(8) 11_566 3_675 ?
N23 Fe1 N23 90.58(8) 2_765 3_675 ?
N23 Fe1 N23 90.58(8) . 3_675 ?
N23 Fe1 N23 89.43(8) 10_776 3_675 ?
N23 Fe1 N23 180.00(13) 12_656 3_675 ?
N2 N1 C5 111.7(2) . . ?
N2 N1 C1 120.1(2) . . ?
C5 N1 C1 127.7(2) . . ?
N3 N2 N1 106.8(2) . . ?
N2 N3 C4 108.5(2) . . ?
N2 N3 Fe2 121.99(18) . . ?
C4 N3 Fe2 129.49(19) . . ?
N1 C1 C2 110.5(2) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 C22 114.3(2) . . ?
C1 C2 H2A 108.7 . . ?
C22 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C22 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N3 C4 C5 108.5(2) . . ?
N3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
N1 C5 C4 104.4(2) . . ?
N1 C5 H5 127.8 . . ?
C4 C5 H5 127.8 . . ?
N12 N11 C15 111.6(3) . . ?
N12 N11 C11 120.6(3) . . ?
C15 N11 C11 127.8(3) . . ?
N13 N12 N11 106.6(3) . . ?
N12 N13 C14 109.1(3) . . ?
N12 N13 Fe2 121.0(2) . . ?
C14 N13 Fe2 129.4(2) . . ?
N11 C11 C12A 115.0(3) . . ?
N11 C11 C12B 109.4(3) . . ?
N11 C11 H11A 108.5 . . ?
C12A C11 H11A 108.5 . . ?
N11 C11 H11B 108.5 . . ?
C12A C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N11 C11 H11C 109.8 . . ?
C12B C11 H11C 109.8 . . ?
N11 C11 H11D 109.8 . . ?
C12B C11 H11D 109.8 . . ?
H11C C11 H11D 108.2 . . ?
C11 C12A C12A 114.7(7) . 10_666 ?
C11 C12A H12A 108.6 . . ?
C12A C12A H12A 108.6 10_666 . ?
C11 C12A H12B 108.6 . . ?
C12A C12A H12B 108.6 10_666 . ?
H12A C12A H12B 107.6 . . ?
C12B C12B C11 110.8(6) 10_666 . ?
C12B C12B H12C 109.5 10_666 . ?
C11 C12B H12C 109.5 . . ?
C12B C12B H12D 109.5 10_666 . ?
C11 C12B H12D 109.5 . . ?
H12C C12B H12D 108.1 . . ?
N13 C14 C15 107.9(3) . . ?
N13 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
N11 C15 C14 104.8(3) . . ?
N11 C15 H15 127.6 . . ?
C14 C15 H15 127.6 . . ?
N22 N21 C25 111.8(2) . . ?
N22 N21 C21 119.8(2) . . ?
C25 N21 C21 128.1(2) . . ?
N23 N22 N21 106.3(2) . . ?
N22 N23 C24 109.4(2) . . ?
N22 N23 Fe1 122.15(17) . . ?
C24 N23 Fe1 128.19(18) . . ?
N21 C21 C22 110.5(2) . . ?
N21 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N21 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C2 C22 C21 114.2(2) . . ?
C2 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C2 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C25 C24 N23 107.7(2) . . ?
C25 C24 H24 126.1 . . ?
N23 C24 H24 126.1 . . ?
N21 C25 C24 104.7(2) . . ?
N21 C25 H25 127.6 . . ?
C24 C25 H25 127.6 . . ?
O2A S99A O3A 114.7(2) . . ?
O2A S99A O1A 115.2(2) . . ?
O3A S99A O1A 115.48(18) . . ?
O2A S99A C99A 103.75(15) . . ?
O3A S99A C99A 102.01(16) . . ?
O1A S99A C99A 103.04(14) . . ?
F2A C99A F3A 108.5(2) . . ?
F2A C99A F1A 107.0(2) . . ?
F3A C99A F1A 108.1(2) . . ?
F2A C99A S99A 110.27(18) . . ?
F3A C99A S99A 111.04(17) . . ?
F1A C99A S99A 111.78(19) . . ?
O3B S99B O2B 117.4(7) . . ?
O3B S99B O1B 114.7(7) . . ?
O2B S99B O1B 115.2(6) . . ?
O3B S99B C99B 103.0(5) . . ?
O2B S99B C99B 102.2(5) . . ?
O1B S99B C99B 100.9(5) . . ?
F2B C99B F1B 106.0(7) . . ?
F2B C99B F3B 107.6(8) . . ?
F1B C99B F3B 107.7(7) . . ?
F2B C99B S99B 111.2(6) . . ?
F1B C99B S99B 112.0(6) . . ?
F3B C99B S99B 112.0(6) . . ?

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
C5 N1 N2 N3 0.1(3) . . . . ?
C1 N1 N2 N3 -172.1(2) . . . . ?
N1 N2 N3 C4 0.0(3) . . . . ?
N1 N2 N3 Fe2 177.19(17) . . . . ?
N2 N1 C1 C2 90.7(3) . . . . ?
C5 N1 C1 C2 -80.2(3) . . . . ?
N1 C1 C2 C22 -65.6(3) . . . . ?
N2 N3 C4 C5 -0.2(3) . . . . ?
Fe2 N3 C4 C5 -177.07(19) . . . . ?
N2 N1 C5 C4 -0.2(3) . . . . ?
C1 N1 C5 C4 171.3(3) . . . . ?
N3 C4 C5 N1 0.3(3) . . . . ?
C15 N11 N12 N13 -0.8(3) . . . . ?
C11 N11 N12 N13 179.3(3) . . . . ?
N11 N12 N13 C14 0.6(3) . . . . ?
N11 N12 N13 Fe2 -172.40(18) . . . . ?
N12 N11 C11 C12A -20.9(5) . . . . ?
C15 N11 C11 C12A 159.1(4) . . . . ?
N12 N11 C11 C12B -62.2(4) . . . . ?
C15 N11 C11 C12B 117.8(4) . . . . ?
N11 C11 C12A C12A -65.6(7) . . . 10_666 ?
N11 C11 C12B C12B 81.8(7) . . . 10_666 ?
N12 N13 C14 C15 -0.3(4) . . . . ?
Fe2 N13 C14 C15 172.0(2) . . . . ?
N12 N11 C15 C14 0.6(4) . . . . ?
C11 N11 C15 C14 -179.5(3) . . . . ?
N13 C14 C15 N11 -0.2(4) . . . . ?
C25 N21 N22 N23 0.1(3) . . . . ?
C21 N21 N22 N23 -174.7(2) . . . . ?
N21 N22 N23 C24 -0.6(3) . . . . ?
N21 N22 N23 Fe1 174.17(15) . . . . ?
N22 N21 C21 C22 91.2(3) . . . . ?
C25 N21 C21 C22 -82.6(3) . . . . ?
C1 C2 C22 C21 -75.2(3) . . . . ?
N21 C21 C22 C2 -66.0(3) . . . . ?
N22 N23 C24 C25 0.9(3) . . . . ?
Fe1 N23 C24 C25 -173.50(18) . . . . ?
N22 N21 C25 C24 0.4(3) . . . . ?
C21 N21 C25 C24 174.7(2) . . . . ?
N23 C24 C25 N21 -0.8(3) . . . . ?
O2A S99A C99A F2A 61.7(2) . . . . ?
O3A S99A C99A F2A -178.8(2) . . . . ?
O1A S99A C99A F2A -58.8(2) . . . . ?
O2A S99A C99A F3A -58.6(2) . . . . ?
O3A S99A C99A F3A 60.9(2) . . . . ?
O1A S99A C99A F3A -179.09(19) . . . . ?
O2A S99A C99A F1A -179.4(2) . . . . ?
O3A S99A C99A F1A -59.9(2) . . . . ?
O1A S99A C99A F1A 60.1(2) . . . . ?
O3B S99B C99B F2B 179.4(8) . . . . ?
O2B S99B C99B F2B 57.1(8) . . . . ?
O1B S99B C99B F2B -61.9(8) . . . . ?
O3B S99B C99B F1B -62.2(8) . . . . ?
O2B S99B C99B F1B 175.6(7) . . . . ?
O1B S99B C99B F1B 56.5(8) . . . . ?
O3B S99B C99B F3B 58.9(9) . . . . ?
O2B S99B C99B F3B -63.3(8) . . . . ?
O1B S99B C99B F3B 177.6(8) . . . . ?

_refine_diff_density_max         2.154
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.078

_shelxl_version_number           2014/6


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# 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_rb13_rb205c_3a_16_100K
_database_code_depnum_ccdc_archive 'CCDC 2116787'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;Institute of Physics, University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 F6 Fe N18 O6 S2'
_chemical_formula_weight         930.70

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'
Fe Fe 0.3463 0.8444 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.0003(2)
_cell_length_b                   19.0003(2)
_cell_length_c                   28.6098(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8944.7(3)
_cell_formula_units_Z            9
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    13170
_cell_measurement_theta_min      3.0205
_cell_measurement_theta_max      34.6299

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             4302
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    0.577
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;
Xcalibur diffractometer (Oxford Diffraction) with Sapphire3 detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0328
_diffrn_reflns_number            21853
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4060
_reflns_number_gt                3944
_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       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0264P)²+8.5351P] 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         4060
_refine_ls_number_parameters     333
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.056
_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
Fe2 Fe 0.3333 0.6667 0.50746(2) 0.01134(9) Uani 1 3 d S T P . .
Fe1 Fe 1.0000 1.0000 0.5000 0.00940(11) Uani 1 6 d S T P . .
N1 N 0.55128(8) 0.75297(8) 0.44378(5) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.50162(7) 0.75492(9) 0.47599(4) 0.0157(3) Uani 1 1 d . . . . .
N3 N 0.42844(8) 0.69275(8) 0.46711(5) 0.0139(3) Uani 1 1 d . . . . .
C1 C 0.63935(9) 0.80853(10) 0.44749(6) 0.0202(4) Uani 1 1 d . . . . .
H1A H 0.6499 0.8589 0.4638 0.024 Uiso 1 1 calc R U . . .
H1B H 0.6633 0.8235 0.4158 0.024 Uiso 1 1 calc R U . . .
C2 C 0.67913(10) 0.76820(11) 0.47447(6) 0.0222(4) Uani 1 1 d . . . . .
H2A H 0.6654 0.7164 0.4588 0.027 Uiso 1 1 calc R U . . .
H2B H 0.7389 0.8039 0.4729 0.027 Uiso 1 1 calc R U . . .
C4 C 0.43304(10) 0.65217(10) 0.42905(6) 0.0181(3) Uani 1 1 d . . . . .
H4 H 0.3890 0.6052 0.4154 0.022 Uiso 1 1 calc R U . . .
C5 C 0.51148(10) 0.69044(11) 0.41398(6) 0.0181(3) Uani 1 1 d . . . . .
H5 H 0.5333 0.6762 0.3882 0.022 Uiso 1 1 calc R U . . .
N11 N 0.41590(9) 0.53016(9) 0.56744(5) 0.0209(3) Uani 1 1 d . . . . .
N12 N 0.42151(10) 0.58782(10) 0.53867(5) 0.0187(3) Uani 1 1 d . . . . .
N13 N 0.35790(8) 0.59630(8) 0.54734(5) 0.0164(3) Uani 1 1 d . . . . .
C11 C 0.47760(13) 0.50489(13) 0.56642(6) 0.0281(4) Uani 1 1 d . . . . .
H11A H 0.4503 0.4457 0.5723 0.034 Uiso 0.373(4) 1 calc R U P A 1
H11B H 0.5164 0.5324 0.5923 0.034 Uiso 0.373(4) 1 calc R U P A 1
H11C H 0.4657 0.4641 0.5912 0.034 Uiso 0.627(4) 1 calc R U P A 2
H11D H 0.5319 0.5524 0.5727 0.034 Uiso 0.627(4) 1 calc R U P A 2
C12A C 0.5258(3) 0.5232(3) 0.52052(19) 0.0235(5) Uani 0.373(4) 1 d . . P A 1
H12A H 0.5519 0.5821 0.5139 0.028 Uiso 0.373(4) 1 calc R U P A 1
H12B H 0.5694 0.5096 0.5245 0.028 Uiso 0.373(4) 1 calc R U P A 1
C12B C 0.47793(19) 0.46858(18) 0.51879(11) 0.0235(5) Uani 0.627(4) 1 d . . P A
2
H12C H 0.5038 0.4347 0.5221 0.028 Uiso 0.627(4) 1 calc R U P A 2
H12D H 0.4210 0.4325 0.5087 0.028 Uiso 0.627(4) 1 calc R U P A 2
C14 C 0.31282(12) 0.54385(12) 0.58174(7) 0.0267(4) Uani 1 1 d . . . . .
H14 H 0.2640 0.5379 0.5945 0.032 Uiso 1 1 calc R U . . .
C15 C 0.34976(12) 0.50135(12) 0.59477(7) 0.0274(4) Uani 1 1 d . . . . .
H15 H 0.3326 0.4603 0.6180 0.033 Uiso 1 1 calc R U . . .
N21 N 0.78074(8) 0.85885(8) 0.56077(5) 0.0159(3) Uani 1 1 d . . . . .
N22 N 0.83081(7) 0.91541(10) 0.53028(4) 0.0151(3) Uani 1 1 d . . . . .
N23 N 0.90441(8) 0.92845(8) 0.53979(5) 0.0124(3) Uani 1 1 d . . . . .
C21 C 0.69246(10) 0.82562(12) 0.55688(6) 0.0229(4) Uani 1 1 d . . . . .
H21A H 0.6817 0.8675 0.5437 0.028 Uiso 1 1 calc R U . . .
H21B H 0.6676 0.8110 0.5884 0.028 Uiso 1 1 calc R U . . .
C22 C 0.65386(10) 0.75071(11) 0.52567(6) 0.0234(4) Uani 1 1 d . . . . .
H22A H 0.5940 0.7253 0.5277 0.028 Uiso 1 1 calc R U . . .
H22B H 0.6687 0.7110 0.5377 0.028 Uiso 1 1 calc R U . . .
C24 C 0.90043(10) 0.88089(10) 0.57625(6) 0.0172(3) Uani 1 1 d . . . . .
H24 H 0.9452 0.8794 0.5900 0.021 Uiso 1 1 calc R U . . .
C25 C 0.82107(11) 0.83556(11) 0.58972(6) 0.0187(4) Uani 1 1 d . . . . .
H25 H 0.7993 0.7964 0.6141 0.022 Uiso 1 1 calc R U . . .
S99A S 0.65356(4) 0.63033(5) 0.65358(3) 0.02016(15) Uani 0.8917(15) 1 d D . P B
3
C99A C 0.67921(8) 0.55536(9) 0.67523(5) 0.0249(5) Uani 0.8917(15) 1 d D . P B 3
F1A F 0.63719(11) 0.48524(8) 0.65308(5) 0.0505(4) Uani 0.8917(15) 1 d D . P B 3
F2A F 0.66213(9) 0.54120(8) 0.72027(4) 0.0363(3) Uani 0.8917(15) 1 d D . P B 3
F3A F 0.75748(8) 0.58071(9) 0.66977(5) 0.0385(4) Uani 0.8917(15) 1 d D . P B 3
O1A O 0.56836(6) 0.59350(9) 0.66312(5) 0.0306(4) Uani 0.8917(15) 1 d D . P B 3
O2A O 0.70422(12) 0.70114(8) 0.68087(7) 0.0411(5) Uani 0.8917(15) 1 d D . P B 3
O3A O 0.67497(9) 0.63635(11) 0.60513(4) 0.0369(4) Uani 0.8917(15) 1 d D . P B 3
S99B S 0.6634(4) 0.6436(4) 0.6717(2) 0.0324(18) Uani 0.1083(15) 1 d D . P B 4
C99B C 0.6450(7) 0.5427(5) 0.6553(4) 0.033(5) Uani 0.1083(15) 1 d D . P B 4
F1B F 0.6934(8) 0.5209(7) 0.6763(4) 0.0505(4) Uani 0.1083(15) 1 d D . P B 4
F2B F 0.6599(7) 0.5394(7) 0.6099(3) 0.043(3) Uani 0.1083(15) 1 d D . P B 4
F3B F 0.5687(6) 0.4832(6) 0.6614(4) 0.044(3) Uani 0.1083(15) 1 d D . P B 4
O1B O 0.7482(5) 0.6933(7) 0.6642(5) 0.036(3) Uani 0.1083(15) 1 d D . P B 4
O2B O 0.6083(7) 0.6535(7) 0.6420(5) 0.0411(5) Uani 0.1083(15) 1 d D . P B 4
O3B O 0.6415(9) 0.6330(9) 0.7201(3) 0.046(4) Uani 0.1083(15) 1 d D . P B 4


_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
Fe2 N13 1.9828(14) . ?
Fe2 N13 1.9829(14) 3_565 ?
Fe2 N13 1.9829(14) 2_665 ?
Fe2 N3 1.9870(14) . ?
Fe2 N3 1.9871(14) 2_665 ?
Fe2 N3 1.9871(14) 3_565 ?
Fe1 N23 1.9934(13) 12_656 ?
Fe1 N23 1.9934(13) 3_675 ?
Fe1 N23 1.9933(13) 11_566 ?
Fe1 N23 1.9933(13) 2_765 ?
Fe1 N23 1.9933(14) 10_776 ?
Fe1 N23 1.9934(13) . ?
N1 N2 1.3326(19) . ?
N1 C5 1.346(2) . ?
N1 C1 1.469(2) . ?
N2 N3 1.3232(18) . ?
N3 C4 1.362(2) . ?
C1 C2 1.528(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C22 1.525(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.361(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
N11 N12 1.331(2) . ?
N11 C15 1.342(2) . ?
N11 C11 1.473(2) . ?
N12 N13 1.3202(19) . ?
N13 C14 1.357(2) . ?
C11 C12B 1.529(3) . ?
C11 C12A 1.538(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C12A C12A 1.501(11) 10_666 ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12B C12B 1.511(6) 10_666 ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C14 C15 1.360(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N21 N22 1.3411(19) . ?
N21 C25 1.345(2) . ?
N21 C21 1.471(2) . ?
N22 N23 1.3209(18) . ?
N23 C24 1.357(2) . ?
C21 C22 1.522(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C25 1.366(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
S99A O2A 1.4322(9) . ?
S99A O1A 1.4325(9) . ?
S99A O3A 1.4328(9) . ?
S99A C99A 1.8287(19) . ?
C99A F1A 1.3229(10) . ?
C99A F2A 1.3234(10) . ?
C99A F3A 1.3235(10) . ?
S99B O1B 1.419(8) . ?
S99B O2B 1.432(8) . ?
S99B O3B 1.432(8) . ?
S99B C99B 1.828(8) . ?
C99B F1B 1.327(9) . ?
C99B F3B 1.330(9) . ?
C99B F2B 1.338(9) . ?

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
N13 Fe2 N13 90.18(6) . 3_565 ?
N13 Fe2 N13 90.18(6) . 2_665 ?
N13 Fe2 N13 90.18(6) 3_565 2_665 ?
N13 Fe2 N3 90.64(5) . . ?
N13 Fe2 N3 179.13(5) 3_565 . ?
N13 Fe2 N3 89.54(5) 2_665 . ?
N13 Fe2 N3 179.13(5) . 2_665 ?
N13 Fe2 N3 89.54(5) 3_565 2_665 ?
N13 Fe2 N3 90.64(5) 2_665 2_665 ?
N3 Fe2 N3 89.64(5) . 2_665 ?
N13 Fe2 N3 89.54(5) . 3_565 ?
N13 Fe2 N3 90.64(5) 3_565 3_565 ?
N13 Fe2 N3 179.13(5) 2_665 3_565 ?
N3 Fe2 N3 89.64(5) . 3_565 ?
N3 Fe2 N3 89.64(5) 2_665 3_565 ?
N23 Fe1 N23 180.00(8) 12_656 3_675 ?
N23 Fe1 N23 90.62(5) 12_656 11_566 ?
N23 Fe1 N23 89.38(5) 3_675 11_566 ?
N23 Fe1 N23 89.38(5) 12_656 2_765 ?
N23 Fe1 N23 90.62(5) 3_675 2_765 ?
N23 Fe1 N23 180.00(6) 11_566 2_765 ?
N23 Fe1 N23 90.62(5) 12_656 10_776 ?
N23 Fe1 N23 89.38(5) 3_675 10_776 ?
N23 Fe1 N23 90.62(5) 11_566 10_776 ?
N23 Fe1 N23 89.38(5) 2_765 10_776 ?
N23 Fe1 N23 89.38(5) 12_656 . ?
N23 Fe1 N23 90.62(5) 3_675 . ?
N23 Fe1 N23 89.38(5) 11_566 . ?
N23 Fe1 N23 90.62(5) 2_765 . ?
N23 Fe1 N23 180.00(7) 10_776 . ?
N2 N1 C5 111.68(13) . . ?
N2 N1 C1 119.86(13) . . ?
C5 N1 C1 127.97(14) . . ?
N3 N2 N1 106.55(13) . . ?
N2 N3 C4 108.83(13) . . ?
N2 N3 Fe2 121.99(10) . . ?
C4 N3 Fe2 129.12(11) . . ?
N1 C1 C2 110.33(13) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C22 C2 C1 114.44(15) . . ?
C22 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C22 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C5 C4 N3 108.29(15) . . ?
C5 C4 H4 125.9 . . ?
N3 C4 H4 125.9 . . ?
N1 C5 C4 104.64(14) . . ?
N1 C5 H5 127.7 . . ?
C4 C5 H5 127.7 . . ?
N12 N11 C15 111.66(15) . . ?
N12 N11 C11 120.45(15) . . ?
C15 N11 C11 127.89(16) . . ?
N13 N12 N11 106.42(14) . . ?
N12 N13 C14 109.08(15) . . ?
N12 N13 Fe2 120.83(11) . . ?
C14 N13 Fe2 129.62(12) . . ?
N11 C11 C12B 110.39(17) . . ?
N11 C11 C12A 115.1(2) . . ?
N11 C11 H11A 108.5 . . ?
C12A C11 H11A 108.5 . . ?
N11 C11 H11B 108.5 . . ?
C12A C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N11 C11 H11C 109.6 . . ?
C12B C11 H11C 109.6 . . ?
N11 C11 H11D 109.6 . . ?
C12B C11 H11D 109.6 . . ?
H11C C11 H11D 108.1 . . ?
C12A C12A C11 113.3(5) 10_666 . ?
C12A C12A H12A 108.9 10_666 . ?
C11 C12A H12A 108.9 . . ?
C12A C12A H12B 108.9 10_666 . ?
C11 C12A H12B 108.9 . . ?
H12A C12A H12B 107.7 . . ?
C12B C12B C11 113.8(3) 10_666 . ?
C12B C12B H12C 108.8 10_666 . ?
C11 C12B H12C 108.8 . . ?
C12B C12B H12D 108.8 10_666 . ?
C11 C12B H12D 108.8 . . ?
H12C C12B H12D 107.7 . . ?
N13 C14 C15 108.13(17) . . ?
N13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
N11 C15 C14 104.72(16) . . ?
N11 C15 H15 127.6 . . ?
C14 C15 H15 127.6 . . ?
N22 N21 C25 111.82(13) . . ?
N22 N21 C21 119.63(14) . . ?
C25 N21 C21 128.33(14) . . ?
N23 N22 N21 106.06(13) . . ?
N22 N23 C24 109.40(13) . . ?
N22 N23 Fe1 121.90(10) . . ?
C24 N23 Fe1 128.42(11) . . ?
N21 C21 C22 111.01(14) . . ?
N21 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N21 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C2 114.06(15) . . ?
C21 C22 H22A 108.7 . . ?
C2 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C2 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
N23 C24 C25 108.25(15) . . ?
N23 C24 H24 125.9 . . ?
C25 C24 H24 125.9 . . ?
N21 C25 C24 104.46(15) . . ?
N21 C25 H25 127.8 . . ?
C24 C25 H25 127.8 . . ?
O2A S99A O1A 114.80(12) . . ?
O2A S99A O3A 114.95(12) . . ?
O1A S99A O3A 115.46(10) . . ?
O2A S99A C99A 103.38(9) . . ?
O1A S99A C99A 103.36(9) . . ?
O3A S99A C99A 102.37(9) . . ?
F1A C99A F2A 107.37(14) . . ?
F1A C99A F3A 108.21(16) . . ?
F2A C99A F3A 107.79(13) . . ?
F1A C99A S99A 111.14(12) . . ?
F2A C99A S99A 110.75(11) . . ?
F3A C99A S99A 111.42(11) . . ?
O1B S99B O2B 119.0(8) . . ?
O1B S99B O3B 113.2(8) . . ?
O2B S99B O3B 114.4(9) . . ?
O1B S99B C99B 102.5(7) . . ?
O2B S99B C99B 102.5(6) . . ?
O3B S99B C99B 102.2(7) . . ?
F1B C99B F3B 107.8(10) . . ?
F1B C99B F2B 103.2(9) . . ?
F3B C99B F2B 104.6(9) . . ?
F1B C99B S99B 114.4(8) . . ?
F3B C99B S99B 114.4(8) . . ?
F2B C99B S99B 111.3(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
C5 N1 N2 N3 0.08(18) . . . . ?
C1 N1 N2 N3 -172.51(13) . . . . ?
N1 N2 N3 C4 -0.07(17) . . . . ?
N1 N2 N3 Fe2 177.40(10) . . . . ?
N2 N1 C1 C2 91.85(18) . . . . ?
C5 N1 C1 C2 -79.4(2) . . . . ?
N1 C1 C2 C22 -65.63(19) . . . . ?
N2 N3 C4 C5 0.03(19) . . . . ?
Fe2 N3 C4 C5 -177.20(11) . . . . ?
N2 N1 C5 C4 -0.06(19) . . . . ?
C1 N1 C5 C4 171.79(15) . . . . ?
N3 C4 C5 N1 0.02(19) . . . . ?
C15 N11 N12 N13 -0.2(2) . . . . ?
C11 N11 N12 N13 179.30(15) . . . . ?
N11 N12 N13 C14 0.19(19) . . . . ?
N11 N12 N13 Fe2 -172.65(10) . . . . ?
N12 N11 C11 C12B -62.5(2) . . . . ?
C15 N11 C11 C12B 116.9(2) . . . . ?
N12 N11 C11 C12A -22.2(3) . . . . ?
C15 N11 C11 C12A 157.2(3) . . . . ?
N11 C11 C12A C12A -64.8(6) . . . 10_666 ?
N11 C11 C12B C12B 78.8(4) . . . 10_666 ?
N12 N13 C14 C15 -0.1(2) . . . . ?
Fe2 N13 C14 C15 171.92(13) . . . . ?
N12 N11 C15 C14 0.2(2) . . . . ?
C11 N11 C15 C14 -179.32(18) . . . . ?
N13 C14 C15 N11 0.0(2) . . . . ?
C25 N21 N22 N23 0.13(18) . . . . ?
C21 N21 N22 N23 -174.94(14) . . . . ?
N21 N22 N23 C24 -0.54(18) . . . . ?
N21 N22 N23 Fe1 173.86(10) . . . . ?
N22 N21 C21 C22 90.53(19) . . . . ?
C25 N21 C21 C22 -83.6(2) . . . . ?
N21 C21 C22 C2 -66.92(19) . . . . ?
C1 C2 C22 C21 -75.13(18) . . . . ?
N22 N23 C24 C25 0.76(19) . . . . ?
Fe1 N23 C24 C25 -173.18(11) . . . . ?
N22 N21 C25 C24 0.32(19) . . . . ?
C21 N21 C25 C24 174.86(16) . . . . ?
N23 C24 C25 N21 -0.64(19) . . . . ?
O2A S99A C99A F1A -179.71(15) . . . . ?
O1A S99A C99A F1A 60.31(14) . . . . ?
O3A S99A C99A F1A -59.98(14) . . . . ?
O2A S99A C99A F2A 61.03(15) . . . . ?
O1A S99A C99A F2A -58.95(13) . . . . ?
O3A S99A C99A F2A -179.24(12) . . . . ?
O2A S99A C99A F3A -58.95(15) . . . . ?
O1A S99A C99A F3A -178.92(11) . . . . ?
O3A S99A C99A F3A 60.79(13) . . . . ?
O1B S99B C99B F1B 52.0(11) . . . . ?
O2B S99B C99B F1B 175.8(11) . . . . ?
O3B S99B C99B F1B -65.4(11) . . . . ?
O1B S99B C99B F3B 177.2(10) . . . . ?
O2B S99B C99B F3B -59.0(11) . . . . ?
O3B S99B C99B F3B 59.8(11) . . . . ?
O1B S99B C99B F2B -64.5(10) . . . . ?
O2B S99B C99B F2B 59.3(11) . . . . ?
O3B S99B C99B F2B 178.1(10) . . . . ?

_refine_diff_density_max         0.190
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.039

_shelxl_version_number           2014/6


