# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1_rb18_pm30_2_270k
_database_code_depnum_ccdc_archive 'CCDC 1905014'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia Katowice
Poland
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-05-14 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         
;
C28 H46 Fe N14, 2(C F3 O3 S), 4(C2 H3 N)
;
_chemical_formula_sum            'C38 H58 F6 Fe N18 O6 S2'
_chemical_formula_weight         1096.99

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.910(3)
_cell_length_b                   12.104(2)
_cell_length_c                   12.368(3)
_cell_angle_alpha                66.30(2)
_cell_angle_beta                 65.36(3)
_cell_angle_gamma                61.05(3)
_cell_volume                     1372.4(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    270(1)
_cell_measurement_reflns_used    3286
_cell_measurement_theta_min      3.3920
_cell_measurement_theta_max      25.4440

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.429
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75072
_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      270(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            11541
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5608
_reflns_number_gt                3632
_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, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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_number_reflns         5608
_refine_ls_number_parameters     339
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.1029
_refine_ls_wR_factor_ref         0.3575
_refine_ls_wR_factor_gt          0.3082
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.232
_refine_ls_shift/su_max          0.000
_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
Fe1 Fe 0.500000 0.000000 0.500000 0.0574(4) Uani 1 2 d S . P . .
N1 N 0.8088(4) 0.1124(4) 0.2230(4) 0.0776(12) Uani 1 1 d . . . . .
N2 N 0.7101(5) 0.0690(4) 0.2687(4) 0.0752(12) Uani 1 1 d . . . . .
N3 N 0.6648(4) 0.0602(4) 0.3875(4) 0.0642(10) Uani 1 1 d . . . . .
C1 C 0.8784(8) 0.1292(7) 0.0899(7) 0.110(3) Uani 1 1 d . . . . .
H1A H 0.891044 0.209280 0.070092 0.132 Uiso 1 1 calc R U . A 1
H1B H 0.806397 0.154902 0.056327 0.132 Uiso 1 1 calc R U . A 1
C2A C 1.006(4) 0.056(4) -0.009(4) 0.0676(16) Uani 0.119(11) 1 d . . P B 1
H2A1 H 1.005508 0.109268 -0.091635 0.081 Uiso 0.119(11) 1 calc R U P B 1
H2A2 H 1.088247 0.037269 0.005444 0.081 Uiso 0.119(11) 1 calc R U P B 1
C2B C 0.9585(6) -0.0062(6) 0.0675(5) 0.0676(16) Uani 0.881(11) 1 d . . P B 2
H2B1 H 0.898629 -0.048121 0.085696 0.081 Uiso 0.881(11) 1 calc R U P B 2
H2B2 H 1.016917 -0.059123 0.120828 0.081 Uiso 0.881(11) 1 calc R U P B 2
C4 C 0.7353(5) 0.0984(5) 0.4152(5) 0.0655(12) Uani 1 1 d . . . . .
H4 H 0.723309 0.100709 0.493685 0.079 Uiso 1 1 calc R U . . .
C5 C 0.8270(5) 0.1332(5) 0.3128(6) 0.0727(14) Uani 1 1 d . . . . .
C6 C 0.9254(7) 0.1923(8) 0.2863(8) 0.112(2) Uani 1 1 d . . . . .
H6A H 1.009229 0.149132 0.231832 0.135 Uiso 1 1 calc R U . . .
H6B H 0.891257 0.283711 0.243754 0.135 Uiso 1 1 calc R U . . .
C7 C 0.9503(7) 0.1822(8) 0.3937(9) 0.115(3) Uani 1 1 d . . . . .
H7A H 0.866858 0.211913 0.453788 0.172 Uiso 1 1 calc R U . . .
H7B H 0.999405 0.235068 0.372874 0.172 Uiso 1 1 calc R U . . .
H7C H 1.001318 0.092925 0.426879 0.172 Uiso 1 1 calc R U . . .
N11 N 0.3461(4) 0.3615(4) 0.5816(4) 0.0656(11) Uani 1 1 d . . . . .
N12 N 0.4069(4) 0.2818(4) 0.5074(4) 0.0646(10) Uani 1 1 d . . . . .
N13 N 0.4116(4) 0.1658(3) 0.5801(4) 0.0608(9) Uani 1 1 d . . . . .
C11 C 0.3266(5) 0.4999(5) 0.5244(7) 0.0814(16) Uani 1 1 d . . . . .
H11A H 0.237157 0.554197 0.562394 0.098 Uiso 1 1 calc R U . . .
H11B H 0.335683 0.519597 0.437722 0.098 Uiso 1 1 calc R U . . .
C12 C 0.4301(5) 0.5316(5) 0.5392(6) 0.0773(15) Uani 1 1 d . . . . .
H12A H 0.404975 0.625366 0.515341 0.093 Uiso 1 1 calc R U . . .
H12B H 0.429735 0.500421 0.624844 0.093 Uiso 1 1 calc R U . . .
C14 C 0.3539(5) 0.1738(5) 0.6978(5) 0.0696(13) Uani 1 1 d . . . . .
H14 H 0.344522 0.105108 0.766147 0.084 Uiso 1 1 calc R U . . .
C15 C 0.3114(5) 0.3012(5) 0.6996(6) 0.0735(14) Uani 1 1 d . . . . .
C16 C 0.2441(8) 0.3630(8) 0.8024(8) 0.113(2) Uani 1 1 d . . . . .
H16A H 0.312339 0.359762 0.828309 0.136 Uiso 1 1 calc R U . . .
H16B H 0.192804 0.454290 0.771633 0.136 Uiso 1 1 calc R U . . .
C17 C 0.1551(11) 0.3092(10) 0.9108(7) 0.140(3) Uani 1 1 d . . . . .
H17A H 0.087855 0.309346 0.887099 0.210 Uiso 1 1 calc R U . . .
H17B H 0.113294 0.361516 0.968586 0.210 Uiso 1 1 calc R U . . .
H17C H 0.205622 0.221444 0.947958 0.210 Uiso 1 1 calc R U . . .
N23 N 0.3953(5) 0.1156(4) 0.3571(4) 0.0721(11) Uani 1 1 d . . . . .
C23 C 0.3446(6) 0.1712(6) 0.2804(5) 0.0768(14) Uani 1 1 d . . . . .
C231 C 0.2755(9) 0.2435(9) 0.1878(8) 0.122(3) Uani 1 1 d . . . . .
H23A H 0.299991 0.189020 0.136364 0.183 Uiso 1 1 calc R U . . .
H23B H 0.299102 0.317923 0.138847 0.183 Uiso 1 1 calc R U . . .
H23C H 0.180938 0.272224 0.225978 0.183 Uiso 1 1 calc R U . . .
S1A S 0.2851(3) 0.8467(4) 0.2408(3) 0.1118(11) Uani 0.742(6) 1 d D . P C 1
C1A C 0.3783(16) 0.8775(16) 0.0876(15) 0.161(5) Uiso 0.742(6) 1 d D . P C 1
O1A O 0.3627(12) 0.7189(6) 0.2997(13) 0.235(6) Uiso 0.742(6) 1 d D . P C 1
O2A O 0.1566(7) 0.8614(12) 0.2466(14) 0.224(6) Uiso 0.742(6) 1 d D . P C 1
O3A O 0.2946(10) 0.9320(8) 0.2869(10) 0.169(3) Uiso 0.742(6) 1 d D . P C 1
F1A F 0.3938(15) 0.7799(14) 0.0413(14) 0.230(5) Uiso 0.742(6) 1 d D . P C 1
F2A F 0.3126(15) 0.9769(14) 0.0219(12) 0.246(7) Uani 0.742(6) 1 d D . P C 1
F3A F 0.4942(9) 0.8625(16) 0.0768(11) 0.261(7) Uani 0.742(6) 1 d D . P C 1
S1B S 0.3128(13) 0.7832(10) 0.1908(11) 0.153(5) Uani 0.258(6) 1 d D . P C 2
C1B C 0.342(3) 0.927(2) 0.125(2) 0.161(5) Uiso 0.258(6) 1 d D . P C 2
O1B O 0.432(2) 0.682(2) 0.221(3) 0.169(3) Uiso 0.258(6) 1 d D . P C 2
O2B O 0.195(2) 0.797(3) 0.290(2) 0.224(6) Uiso 0.258(6) 1 d D . P C 2
O3B O 0.314(3) 0.759(3) 0.0855(19) 0.169(3) Uiso 0.258(6) 1 d D . P C 2
F1B F 0.405(4) 0.925(4) -0.001(2) 0.230(5) Uiso 0.258(6) 1 d D . P C 2
F2B F 0.432(3) 0.927(3) 0.151(3) 0.242(17) Uiso 0.258(6) 1 d D . P C 2
F3B F 0.234(3) 1.0242(19) 0.130(3) 0.217(14) Uiso 0.258(6) 1 d D . P C 2
C88 C 0.9509(9) 0.7221(9) 0.3944(9) 0.132(3) Uani 1 1 d . . . . .
H88A H 0.863086 0.774670 0.383479 0.197 Uiso 1 1 calc R U . . .
H88B H 1.007542 0.770688 0.347298 0.197 Uiso 1 1 calc R U . . .
H88C H 0.945827 0.698410 0.479835 0.197 Uiso 1 1 calc R U . . .
C89 C 1.0062(11) 0.6039(13) 0.3528(10) 0.151(4) Uani 1 1 d . . . . .
N89 N 1.0418(16) 0.491(2) 0.3352(18) 0.299(10) Uani 1 1 d . U . . .
C98 C 0.4820(17) 0.4253(14) 0.1803(12) 0.193(6) Uani 1 1 d . . . . .
H98A H 0.484001 0.364158 0.259154 0.290 Uiso 1 1 calc R U . . .
H98B H 0.464376 0.394230 0.131117 0.290 Uiso 1 1 calc R U . . .
H98C H 0.412964 0.508428 0.190926 0.290 Uiso 1 1 calc R U . . .
C99 C 0.6091(16) 0.4388(9) 0.1197(11) 0.143(4) Uani 1 1 d . . . . .
N99 N 0.7038(14) 0.4569(11) 0.0723(12) 0.178(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.148(4) 2_656 ?
Fe1 N3 2.148(4) . ?
Fe1 N23 2.190(5) . ?
Fe1 N23 2.190(5) 2_656 ?
Fe1 N13 2.190(3) . ?
Fe1 N13 2.191(3) 2_656 ?
N1 N2 1.334(6) . ?
N1 C5 1.350(7) . ?
N1 C1 1.482(8) . ?
N2 N3 1.315(6) . ?
N3 C4 1.334(6) . ?
C1 C2B 1.518(8) . ?
C1 C2A 1.61(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2A C2A 1.35(9) 2_755 ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C2B C2B 1.535(10) 2_755 ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C4 C5 1.356(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.516(7) . ?
C6 C7 1.425(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N11 C15 1.329(7) . ?
N11 N12 1.333(5) . ?
N11 C11 1.473(6) . ?
N12 N13 1.317(5) . ?
N13 C14 1.348(6) . ?
C11 C12 1.549(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C12 1.522(10) 2_666 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C15 1.376(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.467(8) . ?
C16 C17 1.458(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N23 C23 1.136(7) . ?
C23 C231 1.427(9) . ?
C231 H23A 0.9600 . ?
C231 H23B 0.9600 . ?
C231 H23C 0.9600 . ?
S1A O2A 1.426(2) . ?
S1A O3A 1.429(2) . ?
S1A O1A 1.431(2) . ?
S1A C1A 1.744(16) . ?
C1A F2A 1.246(18) . ?
C1A F3A 1.256(18) . ?
C1A F1A 1.415(18) . ?
S1B O2B 1.415(9) . ?
S1B O1B 1.434(9) . ?
S1B O3B 1.435(9) . ?
S1B C1B 1.741(17) . ?
C1B F2B 1.243(19) . ?
C1B F3B 1.256(19) . ?
C1B F1B 1.42(2) . ?
C88 C89 1.464(14) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 N89 1.302(19) . ?
C98 C99 1.440(18) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 N99 1.118(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N3 180.0 2_656 . ?
N3 Fe1 N23 88.75(17) 2_656 . ?
N3 Fe1 N23 91.25(17) . . ?
N3 Fe1 N23 91.25(17) 2_656 2_656 ?
N3 Fe1 N23 88.75(17) . 2_656 ?
N23 Fe1 N23 180.0 . 2_656 ?
N3 Fe1 N13 91.73(14) 2_656 . ?
N3 Fe1 N13 88.27(14) . . ?
N23 Fe1 N13 91.94(15) . . ?
N23 Fe1 N13 88.06(15) 2_656 . ?
N3 Fe1 N13 88.27(14) 2_656 2_656 ?
N3 Fe1 N13 91.73(14) . 2_656 ?
N23 Fe1 N13 88.06(15) . 2_656 ?
N23 Fe1 N13 91.94(15) 2_656 2_656 ?
N13 Fe1 N13 180.00(10) . 2_656 ?
N2 N1 C5 110.4(4) . . ?
N2 N1 C1 118.5(5) . . ?
C5 N1 C1 131.1(5) . . ?
N3 N2 N1 107.8(4) . . ?
N2 N3 C4 107.7(4) . . ?
N2 N3 Fe1 121.3(3) . . ?
C4 N3 Fe1 131.0(4) . . ?
N1 C1 C2B 107.1(5) . . ?
N1 C1 C2A 142.8(18) . . ?
N1 C1 H1A 101.3 . . ?
C2A C1 H1A 101.3 . . ?
N1 C1 H1B 101.3 . . ?
C2A C1 H1B 101.3 . . ?
H1A C1 H1B 104.5 . . ?
C2A C2A C1 106(4) 2_755 . ?
C2A C2A H2A1 110.6 2_755 . ?
C1 C2A H2A1 110.6 . . ?
C2A C2A H2A2 110.6 2_755 . ?
C1 C2A H2A2 110.6 . . ?
H2A1 C2A H2A2 108.7 . . ?
C1 C2B C2B 108.8(6) . 2_755 ?
C1 C2B H2B1 109.9 . . ?
C2B C2B H2B1 109.9 2_755 . ?
C1 C2B H2B2 109.9 . . ?
C2B C2B H2B2 109.9 2_755 . ?
H2B1 C2B H2B2 108.3 . . ?
N3 C4 C5 110.3(5) . . ?
N3 C4 H4 124.8 . . ?
C5 C4 H4 124.8 . . ?
N1 C5 C4 103.8(4) . . ?
N1 C5 C6 122.1(6) . . ?
C4 C5 C6 133.9(6) . . ?
C7 C6 C5 113.6(7) . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 N11 N12 113.1(4) . . ?
C15 N11 C11 129.4(4) . . ?
N12 N11 C11 117.5(5) . . ?
N13 N12 N11 105.6(4) . . ?
N12 N13 C14 109.5(4) . . ?
N12 N13 Fe1 119.6(3) . . ?
C14 N13 Fe1 130.9(3) . . ?
N11 C11 C12 111.0(4) . . ?
N11 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N11 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C12 C11 111.4(5) 2_666 . ?
C12 C12 H12A 109.4 2_666 . ?
C11 C12 H12A 109.4 . . ?
C12 C12 H12B 109.4 2_666 . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N13 C14 C15 108.3(5) . . ?
N13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
N11 C15 C14 103.5(4) . . ?
N11 C15 C16 125.5(5) . . ?
C14 C15 C16 131.0(6) . . ?
C17 C16 C15 117.7(6) . . ?
C17 C16 H16A 107.9 . . ?
C15 C16 H16A 107.9 . . ?
C17 C16 H16B 107.9 . . ?
C15 C16 H16B 107.9 . . ?
H16A C16 H16B 107.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 N23 Fe1 177.0(4) . . ?
N23 C23 C231 177.5(7) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
O2A S1A O3A 119.1(7) . . ?
O2A S1A O1A 114.4(2) . . ?
O3A S1A O1A 104.1(6) . . ?
O2A S1A C1A 109.5(8) . . ?
O3A S1A C1A 102.1(7) . . ?
O1A S1A C1A 106.3(7) . . ?
F2A C1A F3A 118.5(16) . . ?
F2A C1A F1A 100.2(15) . . ?
F3A C1A F1A 106.2(15) . . ?
F2A C1A S1A 112.4(13) . . ?
F3A C1A S1A 112.4(12) . . ?
F1A C1A S1A 105.3(12) . . ?
O2B S1B O1B 114.9(13) . . ?
O2B S1B O3B 117.6(15) . . ?
O1B S1B O3B 103.7(12) . . ?
O2B S1B C1B 111.4(13) . . ?
O1B S1B C1B 106.7(11) . . ?
O3B S1B C1B 101.0(11) . . ?
F2B C1B F3B 118(2) . . ?
F2B C1B F1B 101(2) . . ?
F3B C1B F1B 107.2(19) . . ?
F2B C1B S1B 115.3(18) . . ?
F3B C1B S1B 110.5(17) . . ?
F1B C1B S1B 103.0(15) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N89 C89 C88 169.5(15) . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N99 C99 C98 175.9(14) . . ?

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 -0.6(6) . . . . ?
C1 N1 N2 N3 179.2(5) . . . . ?
N1 N2 N3 C4 0.1(5) . . . . ?
N1 N2 N3 Fe1 178.0(3) . . . . ?
N2 N1 C1 C2B -69.2(7) . . . . ?
C5 N1 C1 C2B 110.5(6) . . . . ?
N2 N1 C1 C2A -93(3) . . . . ?
C5 N1 C1 C2A 87(3) . . . . ?
N1 C1 C2A C2A 56(6) . . . 2_755 ?
N1 C1 C2B C2B -175.4(6) . . . 2_755 ?
N2 N3 C4 C5 0.4(6) . . . . ?
Fe1 N3 C4 C5 -177.2(3) . . . . ?
N2 N1 C5 C4 0.8(6) . . . . ?
C1 N1 C5 C4 -178.9(6) . . . . ?
N2 N1 C5 C6 -175.3(6) . . . . ?
C1 N1 C5 C6 5.0(10) . . . . ?
N3 C4 C5 N1 -0.7(6) . . . . ?
N3 C4 C5 C6 174.7(7) . . . . ?
N1 C5 C6 C7 -168.0(6) . . . . ?
C4 C5 C6 C7 17.3(12) . . . . ?
C15 N11 N12 N13 0.0(5) . . . . ?
C11 N11 N12 N13 -179.9(4) . . . . ?
N11 N12 N13 C14 0.2(5) . . . . ?
N11 N12 N13 Fe1 178.7(3) . . . . ?
C15 N11 C11 C12 77.4(7) . . . . ?
N12 N11 C11 C12 -102.6(5) . . . . ?
N11 C11 C12 C12 69.9(8) . . . 2_666 ?
N12 N13 C14 C15 -0.4(6) . . . . ?
Fe1 N13 C14 C15 -178.6(3) . . . . ?
N12 N11 C15 C14 -0.3(6) . . . . ?
C11 N11 C15 C14 179.7(5) . . . . ?
N12 N11 C15 C16 179.5(6) . . . . ?
C11 N11 C15 C16 -0.5(9) . . . . ?
N13 C14 C15 N11 0.4(6) . . . . ?
N13 C14 C15 C16 -179.4(6) . . . . ?
N11 C15 C16 C17 149.2(8) . . . . ?
C14 C15 C16 C17 -31.1(12) . . . . ?
O2A S1A C1A F2A 45.1(16) . . . . ?
O3A S1A C1A F2A -82.1(14) . . . . ?
O1A S1A C1A F2A 169.2(13) . . . . ?
O2A S1A C1A F3A -178.2(13) . . . . ?
O3A S1A C1A F3A 54.6(14) . . . . ?
O1A S1A C1A F3A -54.1(15) . . . . ?
O2A S1A C1A F1A -63.1(12) . . . . ?
O3A S1A C1A F1A 169.8(11) . . . . ?
O1A S1A C1A F1A 61.0(12) . . . . ?
O2B S1B C1B F2B 104(3) . . . . ?
O1B S1B C1B F2B -22(3) . . . . ?
O3B S1B C1B F2B -131(3) . . . . ?
O2B S1B C1B F3B -34(3) . . . . ?
O1B S1B C1B F3B -160(2) . . . . ?
O3B S1B C1B F3B 92(2) . . . . ?
O2B S1B C1B F1B -148(3) . . . . ?
O1B S1B C1B F1B 86(2) . . . . ?
O3B S1B C1B F1B -22(2) . . . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.089


# start Validation Reply Form
_vrf_PLAT084_1_rb18_pm30_2_270k  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ....
...............       0.36 Report
RESPONSE:  The triflate anion is disordered, high angle 
reflections are weak. 
;
# 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_3_rb18_pm30_7_10_215k
_database_code_depnum_ccdc_archive 'CCDC 1905016'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia Katowice
Poland
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-05-14 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         
;
C84 H138 Fe3 N42, 6(C F3 O3 S), 12(C2 H3 N)
;
_chemical_formula_sum            'C114 H174 F18 Fe3 N54 O18 S6'
_chemical_formula_weight         3290.97

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.0469(11)
_cell_length_b                   18.2982(13)
_cell_length_c                   20.582(2)
_cell_angle_alpha                64.984(8)
_cell_angle_beta                 75.059(9)
_cell_angle_gamma                85.411(7)
_cell_volume                     3970.2(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    215(1)
_cell_measurement_reflns_used    2344
_cell_measurement_theta_min      3.3260
_cell_measurement_theta_max      21.6830

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             1716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.445
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89533
_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      215(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            33599
_diffrn_reflns_av_unetI/netI     0.2172
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.971
_diffrn_reflns_theta_max         26.373
_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             16207
_reflns_number_gt                5081
_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, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)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_number_reflns         16207
_refine_ls_number_parameters     1107
_refine_ls_number_restraints     413
_refine_ls_R_factor_all          0.2418
_refine_ls_R_factor_gt           0.0885
_refine_ls_wR_factor_ref         0.2804
_refine_ls_wR_factor_gt          0.1833
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.954
_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 0.000000 0.500000 0.000000 0.0410(4) Uani 1 2 d S . P . .
Fe1 Fe 0.33500(9) 0.82221(5) 0.32594(5) 0.0438(3) Uani 1 1 d . . . . .
N51 N 0.0668(5) 0.2541(2) 0.0580(3) 0.0388(13) Uani 1 1 d . . . . .
N52 N 0.0358(5) 0.3186(3) 0.0736(3) 0.0425(14) Uani 1 1 d . . . . .
N53 N 0.0587(5) 0.3814(3) 0.0101(3) 0.0426(14) Uani 1 1 d . . . . .
C51 C 0.0478(6) 0.1730(3) 0.1192(3) 0.0448(18) Uani 1 1 d . . . . .
H51A H 0.018841 0.136249 0.103444 0.054 Uiso 1 1 calc R U . . .
H51B H -0.010914 0.175213 0.161261 0.054 Uiso 1 1 calc R U . . .
C52 C 0.1571(6) 0.1397(3) 0.1441(4) 0.0469(18) Uani 1 1 d . . . . .
H52A H 0.141825 0.083822 0.181174 0.056 Uiso 1 1 calc R U . . .
H52B H 0.216817 0.139494 0.101596 0.056 Uiso 1 1 calc R U . . .
C54 C 0.1035(6) 0.3579(3) -0.0447(4) 0.0446(17) Uani 1 1 d . . . . .
H54 H 0.126350 0.392443 -0.095349 0.054 Uiso 1 1 calc R U . . .
C55 C 0.1106(6) 0.2766(3) -0.0154(4) 0.0407(16) Uani 1 1 d . . . . .
C56 C 0.1456(6) 0.2180(4) -0.0480(4) 0.0540(19) Uani 1 1 d . . . . .
H56A H 0.077076 0.189254 -0.043950 0.065 Uiso 1 1 calc R U . . .
H56B H 0.194621 0.178195 -0.020206 0.065 Uiso 1 1 calc R U . . .
C57 C 0.2095(7) 0.2583(4) -0.1278(4) 0.074(2) Uani 1 1 d . . . . .
H57A H 0.167848 0.304663 -0.153536 0.110 Uiso 1 1 calc R U . . .
H57B H 0.216401 0.220461 -0.150270 0.110 Uiso 1 1 calc R U . . .
H57C H 0.285493 0.275775 -0.131236 0.110 Uiso 1 1 calc R U . . .
N11 N 0.2026(5) 0.5401(3) 0.1205(3) 0.0479(15) Uani 1 1 d . . . . .
N12 N 0.1544(5) 0.5622(3) 0.0644(3) 0.0477(15) Uani 1 1 d . . . . .
N13 N 0.0948(5) 0.4978(3) 0.0765(3) 0.0413(13) Uani 1 1 d . . . . .
C11 C 0.2759(6) 0.5974(4) 0.1244(4) 0.057(2) Uani 1 1 d . . . . .
H11A H 0.303902 0.640113 0.074650 0.069 Uiso 1 1 calc R U . . .
H11B H 0.342792 0.569417 0.141264 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2144(6) 0.6355(4) 0.1760(4) 0.0527(19) Uani 1 1 d . . . . .
H12A H 0.270802 0.666073 0.182386 0.063 Uiso 1 1 calc R U . . .
H12B H 0.180450 0.592609 0.224633 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1085(6) 0.4368(3) 0.1395(3) 0.0484(19) Uani 1 1 d . . . . .
H14 H 0.074122 0.384836 0.160546 0.058 Uiso 1 1 calc R U . . .
C15 C 0.1793(6) 0.4620(3) 0.1676(4) 0.0494(19) Uani 1 1 d . . . . .
C16 C 0.2230(8) 0.4209(4) 0.2345(4) 0.077(3) Uani 1 1 d . . . . .
H16A H 0.186014 0.442829 0.270508 0.092 Uiso 1 1 calc R U . . .
H16B H 0.305849 0.432636 0.221346 0.092 Uiso 1 1 calc R U . . .
C17 C 0.2023(8) 0.3320(4) 0.2697(4) 0.091(3) Uani 1 1 d . . . . .
H17A H 0.120456 0.319899 0.283120 0.136 Uiso 1 1 calc R U . . .
H17B H 0.231475 0.308644 0.313739 0.136 Uiso 1 1 calc R U . . .
H17C H 0.241506 0.309563 0.235131 0.136 Uiso 1 1 calc R U . . .
N23 N -0.1476(5) 0.4438(3) 0.0939(3) 0.0489(15) Uani 1 1 d . . . . .
C23 C -0.2169(7) 0.4058(4) 0.1443(5) 0.058(2) Uani 1 1 d . . . . .
C231 C -0.3037(8) 0.3584(5) 0.2087(5) 0.103(3) Uani 1 1 d . . . . .
H23A H -0.279327 0.303196 0.229674 0.154 Uiso 1 1 calc R U . . .
H23B H -0.375117 0.359230 0.194985 0.154 Uiso 1 1 calc R U . . .
H23C H -0.315213 0.380681 0.245077 0.154 Uiso 1 1 calc R U . . .
N24 N 0.4882(6) 0.8734(3) 0.2377(3) 0.0504(16) Uani 1 1 d . . . . .
C24 C 0.5660(7) 0.9087(4) 0.1918(4) 0.058(2) Uani 1 1 d . . . . .
C241 C 0.6651(8) 0.9534(6) 0.1351(5) 0.117(4) Uani 1 1 d . . . . .
H24A H 0.684512 0.932951 0.097179 0.176 Uiso 1 1 calc R U . . .
H24B H 0.729650 0.947190 0.156841 0.176 Uiso 1 1 calc R U . . .
H24C H 0.647738 1.010054 0.113064 0.176 Uiso 1 1 calc R U . . .
N25 N 0.1811(6) 0.7745(3) 0.4159(3) 0.0532(17) Uani 1 1 d . . . . .
C25 C 0.1040(8) 0.7466(4) 0.4648(5) 0.055(2) Uani 1 1 d . . . . .
C251 C 0.0044(8) 0.7104(5) 0.5258(5) 0.092(3) Uani 1 1 d . . . . .
H25A H 0.002941 0.728099 0.564195 0.138 Uiso 1 1 calc R U . . .
H25B H 0.008550 0.652056 0.545604 0.138 Uiso 1 1 calc R U . . .
H25C H -0.064968 0.726672 0.508274 0.138 Uiso 1 1 calc R U . . .
N31 N 0.1330(5) 0.7871(3) 0.2031(3) 0.0439(14) Uani 1 1 d . . . . .
N32 N 0.1820(5) 0.7652(3) 0.2595(3) 0.0480(15) Uani 1 1 d . . . . .
N33 N 0.2411(5) 0.8286(3) 0.2473(3) 0.0444(14) Uani 1 1 d . . . . .
C31 C 0.0609(6) 0.7291(4) 0.2004(4) 0.054(2) Uani 1 1 d . . . . .
H31A H -0.007398 0.756033 0.184878 0.065 Uiso 1 1 calc R U . . .
H31B H 0.035118 0.686188 0.250305 0.065 Uiso 1 1 calc R U . . .
C32 C 0.1204(6) 0.6914(4) 0.1485(4) 0.0527(19) Uani 1 1 d . . . . .
H32A H 0.154037 0.734319 0.099801 0.063 Uiso 1 1 calc R U . . .
H32B H 0.063446 0.660919 0.142534 0.063 Uiso 1 1 calc R U . . .
C34 C 0.2299(6) 0.8893(3) 0.1838(4) 0.0501(19) Uani 1 1 d . . . . .
H34 H 0.265638 0.940766 0.162669 0.060 Uiso 1 1 calc R U . . .
C35 C 0.1592(6) 0.8647(4) 0.1549(4) 0.053(2) Uani 1 1 d . . . . .
C36 C 0.1187(8) 0.9059(4) 0.0867(4) 0.087(3) Uani 1 1 d . . . . .
H36A H 0.038406 0.889003 0.097230 0.105 Uiso 1 1 calc R U . . .
H36B H 0.164031 0.888376 0.049223 0.105 Uiso 1 1 calc R U . . .
C37 C 0.1265(7) 0.9948(4) 0.0559(4) 0.079(3) Uani 1 1 d . . . . .
H37A H 0.079927 1.012931 0.091948 0.118 Uiso 1 1 calc R U . . .
H37B H 0.098770 1.017508 0.011237 0.118 Uiso 1 1 calc R U . . .
H37C H 0.205907 1.012281 0.044122 0.118 Uiso 1 1 calc R U . . .
N41 N 0.3897(5) 0.5747(3) 0.3931(3) 0.0473(15) Uani 1 1 d . . . . .
N42 N 0.3582(5) 0.6416(3) 0.4033(3) 0.0498(15) Uani 1 1 d . . . . .
N43 N 0.3844(5) 0.7017(3) 0.3372(3) 0.0486(15) Uani 1 1 d . . . . .
C41 C 0.3738(6) 0.4977(3) 0.4582(4) 0.054(2) Uani 1 1 d . . . . .
H41A H 0.350538 0.456220 0.445620 0.065 Uiso 1 1 calc R U . . .
H41B H 0.311066 0.502155 0.497446 0.065 Uiso 1 1 calc R U . . .
C42 C 0.4793(7) 0.4709(3) 0.4876(4) 0.058(2) Uani 1 1 d . . . . .
H42A H 0.541325 0.464631 0.448955 0.069 Uiso 1 1 calc R U . . .
H42B H 0.462527 0.417902 0.529607 0.069 Uiso 1 1 calc R U . . .
C44 C 0.4312(6) 0.6730(4) 0.2850(4) 0.0466(17) Uani 1 1 d . . . . .
H44 H 0.455691 0.703908 0.233712 0.056 Uiso 1 1 calc R U . . .
C45 C 0.4359(6) 0.5915(3) 0.3208(4) 0.0448(17) Uani 1 1 d . . . . .
C46 C 0.4729(7) 0.5279(4) 0.2942(4) 0.062(2) Uani 1 1 d . . . . .
H46A H 0.405054 0.497714 0.299617 0.075 Uiso 1 1 calc R U . . .
H46B H 0.520518 0.490213 0.325003 0.075 Uiso 1 1 calc R U . . .
C47 C 0.5391(8) 0.5613(4) 0.2160(4) 0.085(3) Uani 1 1 d . . . . .
H47A H 0.493642 0.600485 0.185518 0.127 Uiso 1 1 calc R U . . .
H47B H 0.557230 0.517942 0.199947 0.127 Uiso 1 1 calc R U . . .
H47C H 0.609744 0.587235 0.211076 0.127 Uiso 1 1 calc R U . . .
N1 N 0.5121(5) 0.8506(3) 0.4649(3) 0.0459(15) Uani 1 1 d . . . . .
N2 N 0.4799(5) 0.8740(3) 0.4017(3) 0.0498(15) Uani 1 1 d . . . . .
N3 N 0.4222(5) 0.8115(3) 0.4088(3) 0.0428(14) Uani 1 1 d . . . . .
C1 C 0.5650(6) 0.9111(4) 0.4780(4) 0.0527(19) Uani 1 1 d . . . . .
H1A H 0.626771 0.941164 0.434595 0.063 Uiso 1 1 calc R U . . .
H1B H 0.598613 0.884204 0.520580 0.063 Uiso 1 1 calc R U . . .
C2 C 0.4756(6) 0.9686(3) 0.4926(4) 0.0515(19) Uani 1 1 d . . . . .
H2A H 0.442688 0.995355 0.449699 0.062 Uiso 1 1 calc R U . . .
H2B H 0.413385 0.937907 0.535383 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4204(6) 0.7506(3) 0.4743(3) 0.0448(18) Uani 1 1 d . . . . .
H4 H 0.385756 0.699363 0.491617 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4767(6) 0.7743(4) 0.5124(4) 0.0463(18) Uani 1 1 d . . . . .
C6 C 0.4999(8) 0.7300(4) 0.5863(4) 0.073(3) Uani 1 1 d . . . . .
H6A H 0.481242 0.764821 0.612777 0.088 Uiso 1 1 calc R U . . .
H6B H 0.447617 0.682555 0.613901 0.088 Uiso 1 1 calc R U . . .
C7 C 0.6158(9) 0.7035(4) 0.5873(5) 0.113(4) Uani 1 1 d . . . . .
H7A H 0.636615 0.669947 0.560362 0.169 Uiso 1 1 calc R U . . .
H7B H 0.620512 0.672700 0.638135 0.169 Uiso 1 1 calc R U . . .
H7C H 0.668292 0.750137 0.564229 0.169 Uiso 1 1 calc R U . . .
N61 N 0.2856(5) 0.0707(3) 0.2648(3) 0.0430(14) Uani 1 1 d . . . . .
N62 N 0.3150(5) 0.0064(3) 0.2506(3) 0.0477(15) Uani 1 1 d . . . . .
N63 N 0.2883(5) -0.0561(3) 0.3144(3) 0.0463(15) Uani 1 1 d . . . . .
C61 C 0.3074(6) 0.1520(3) 0.2040(4) 0.0513(19) Uani 1 1 d . . . . .
H61A H 0.367264 0.149328 0.162630 0.062 Uiso 1 1 calc R U . . .
H61B H 0.336561 0.187596 0.220903 0.062 Uiso 1 1 calc R U . . .
C62 C 0.2007(6) 0.1884(3) 0.1765(3) 0.0446(18) Uani 1 1 d . . . . .
H62A H 0.140125 0.190570 0.217831 0.053 Uiso 1 1 calc R U . . .
H62B H 0.219450 0.243794 0.138843 0.053 Uiso 1 1 calc R U . . .
C64 C 0.2399(6) -0.0314(3) 0.3682(4) 0.0474(18) Uani 1 1 d . . . . .
H64 H 0.212012 -0.065115 0.418632 0.057 Uiso 1 1 calc R U . . .
C65 C 0.2382(6) 0.0513(3) 0.3366(4) 0.0454(17) Uani 1 1 d . . . . .
C66 C 0.1999(7) 0.1101(4) 0.3696(4) 0.057(2) Uani 1 1 d . . . . .
H66A H 0.264637 0.146964 0.356798 0.068 Uiso 1 1 calc R U . . .
H66B H 0.139183 0.142296 0.347790 0.068 Uiso 1 1 calc R U . . .
C67 C 0.1560(8) 0.0720(4) 0.4512(4) 0.078(3) Uani 1 1 d . . . . .
H67A H 0.085059 0.041793 0.464133 0.117 Uiso 1 1 calc R U . . .
H67B H 0.141729 0.113444 0.469709 0.117 Uiso 1 1 calc R U . . .
H67C H 0.212630 0.035740 0.473060 0.117 Uiso 1 1 calc R U . . .
S1 S 0.85284(19) 0.11464(12) 0.32212(12) 0.0644(6) Uani 1 1 d D . . . .
C1S C 0.8520(7) 0.1763(5) 0.3708(4) 0.078(3) Uani 1 1 d D . . . .
O11 O 0.8176(5) 0.1699(3) 0.2567(3) 0.0891(19) Uani 1 1 d D . . . .
O12 O 0.7724(5) 0.0500(3) 0.3732(3) 0.0872(18) Uani 1 1 d D . . . .
O13 O 0.9692(4) 0.0932(3) 0.3092(3) 0.0790(17) Uani 1 1 d D . . . .
F11 F 0.7496(5) 0.2063(3) 0.3841(4) 0.133(2) Uani 1 1 d D . . . .
F12 F 0.9209(5) 0.2391(3) 0.3301(4) 0.131(2) Uani 1 1 d D . . . .
F13 F 0.8784(6) 0.1362(3) 0.4344(3) 0.126(2) Uani 1 1 d D . . . .
S2 S 0.5037(6) 0.7835(4) 0.0180(5) 0.063(3) Uani 0.539(11) 1 d D . P A 1
C2S C 0.5146(11) 0.8861(6) 0.0046(7) 0.093(5) Uani 0.539(11) 1 d D . P A 1
O21 O 0.4603(13) 0.7430(7) 0.0977(6) 0.129(7) Uani 0.539(11) 1 d D . P A 1
O22 O 0.4240(17) 0.7841(11) -0.0220(12) 0.243(13) Uani 0.539(11) 1 d D . P A 1
O23 O 0.6189(10) 0.7642(7) -0.0040(9) 0.094(7) Uani 0.539(11) 1 d D . P A 1
F21 F 0.4138(11) 0.9113(6) 0.0281(8) 0.156(8) Uani 0.539(11) 1 d D . P A 1
F22 F 0.5495(14) 0.9322(6) -0.0652(6) 0.131(7) Uani 0.539(11) 1 d D . P A 1
F23 F 0.5842(14) 0.8925(8) 0.0420(11) 0.182(9) Uani 0.539(11) 1 d D . P A 1
S6 S 0.5111(15) 0.8007(11) -0.0144(8) 0.117(11) Uani 0.224(9) 1 d D . P B 2
C6S C 0.491(3) 0.8670(15) 0.0321(13) 0.093(5) Uani 0.224(9) 1 d D . P B 2
O61 O 0.433(2) 0.7352(13) 0.0392(15) 0.097(11) Uiso 0.224(9) 1 d D . P B 2
O62 O 0.479(2) 0.8492(17) -0.0812(10) 0.077(9) Uani 0.224(9) 1 d D . P B 2
O63 O 0.6263(17) 0.779(2) -0.0146(16) 0.077(9) Uani 0.224(9) 1 d D . P B 2
F61 F 0.517(4) 0.829(3) 0.0960(17) 0.228(17) Uiso 0.224(9) 1 d D . P B 2
F62 F 0.561(4) 0.9279(19) -0.007(2) 0.228(17) Uiso 0.224(9) 1 d D . P B 2
F63 F 0.382(3) 0.886(3) 0.045(2) 0.228(17) Uiso 0.224(9) 1 d D . P B 2
S5 S 0.5069(14) 0.7905(7) 0.0419(7) 0.072(6) Uani 0.237(8) 1 d D . P C 3
C5S C 0.5002(15) 0.8947(9) -0.0203(9) 0.093(5) Uani 0.237(8) 1 d D . P C 3
O51 O 0.3913(17) 0.7627(12) 0.0554(14) 0.075(9) Uiso 0.237(8) 1 d D . P C 3
O52 O 0.538(3) 0.7962(15) 0.1017(11) 0.116(12) Uiso 0.237(8) 1 d D . P C 3
O53 O 0.585(3) 0.7598(17) -0.0040(16) 0.19(3) Uiso 0.237(8) 1 d D . P C 3
F51 F 0.4248(17) 0.9315(12) 0.0134(12) 0.060(5) Uiso 0.237(8) 1 d D . P C 3
F52 F 0.5999(14) 0.9277(10) -0.0356(13) 0.060(5) Uiso 0.237(8) 1 d D . P C 3
F53 F 0.466(2) 0.9000(17) -0.0779(11) 0.17(2) Uani 0.237(8) 1 d D . P C 3
S3 S 0.1706(6) 0.4768(4) 0.6595(4) 0.081(3) Uani 0.425(7) 1 d D . P D 4
C3S C 0.1628(13) 0.5528(8) 0.6943(8) 0.146(12) Uiso 0.425(7) 1 d D . P D 4
O31 O 0.0779(11) 0.4228(8) 0.7094(8) 0.115(6) Uiso 0.425(7) 1 d D . P D 4
O32 O 0.2865(9) 0.4518(9) 0.6603(8) 0.067(7) Uiso 0.425(7) 1 d D . P D 4
O33 O 0.1444(10) 0.5176(7) 0.5896(5) 0.060(4) Uiso 0.425(7) 1 d D . P D 4
F31 F 0.2498(15) 0.6047(9) 0.6545(9) 0.146(7) Uiso 0.425(7) 1 d D . P D 4
F32 F 0.0694(18) 0.5913(12) 0.6872(14) 0.29(2) Uani 0.425(7) 1 d D . P D 4
F33 F 0.1752(15) 0.5188(9) 0.7628(7) 0.134(7) Uiso 0.425(7) 1 d D . P D 4
S4 S 0.2188(6) 0.5224(4) 0.6370(3) 0.069(2) Uani 0.371(6) 1 d D . P E 5
C4S C 0.1044(11) 0.5151(8) 0.7159(6) 0.093(8) Uiso 0.371(6) 1 d D . P E 5
O41 O 0.2967(12) 0.5804(9) 0.6350(9) 0.092(6) Uiso 0.371(6) 1 d D . P E 5
O42 O 0.259(2) 0.4429(9) 0.6570(13) 0.18(2) Uiso 0.371(6) 1 d D . P E 5
O43 O 0.1667(14) 0.5599(10) 0.5771(7) 0.084(6) Uiso 0.371(6) 1 d D . P E 5
F41 F 0.0199(11) 0.4676(9) 0.7253(8) 0.133(7) Uiso 0.371(6) 1 d D . P E 5
F42 F 0.0630(12) 0.5857(8) 0.7029(9) 0.091(7) Uani 0.371(6) 1 d D . P E 5
F43 F 0.1394(13) 0.4815(9) 0.7778(6) 0.097(5) Uiso 0.371(6) 1 d D . P E 5
S7 S 0.1830(12) 0.4674(7) 0.7074(6) 0.096(6) Uani 0.204(6) 1 d D . P F 6
C7S C 0.1506(17) 0.5663(9) 0.6463(11) 0.093(8) Uiso 0.204(6) 1 d D . P F 6
O71 O 0.221(2) 0.4828(14) 0.7617(12) 0.091(10) Uiso 0.204(6) 1 d D . P F 6
O72 O 0.268(2) 0.4409(17) 0.6609(14) 0.07(2) Uiso 0.204(6) 1 d D . P F 6
O73 O 0.0722(17) 0.4292(13) 0.7423(14) 0.083(10) Uiso 0.204(6) 1 d D . P F 6
F71 F 0.114(3) 0.5611(17) 0.5932(16) 0.19(2) Uiso 0.204(6) 1 d D . P F 6
F72 F 0.065(3) 0.5921(16) 0.683(2) 0.19(2) Uiso 0.204(6) 1 d D . P F 6
F73 F 0.2413(19) 0.6155(10) 0.6137(12) 0.074(7) Uiso 0.204(6) 1 d D . P F 6
N99 N 0.8323(9) 0.1340(6) 0.0615(6) 0.121(4) Uani 1 1 d . . . . .
C98 C 0.7418(10) 0.2521(5) 0.0911(6) 0.116(4) Uani 1 1 d . . . . .
H98A H 0.662688 0.257437 0.087253 0.174 Uiso 1 1 calc R U . . .
H98B H 0.785352 0.301478 0.056075 0.174 Uiso 1 1 calc R U . . .
H98C H 0.743950 0.242229 0.140903 0.174 Uiso 1 1 calc R U . . .
C99 C 0.7917(10) 0.1851(7) 0.0747(6) 0.094(3) Uani 1 1 d . . . . .
N89 N 0.4940(8) 0.1654(6) 0.3086(6) 0.125(4) Uani 1 1 d . . . . .
C88 C 0.5946(8) 0.0628(5) 0.2592(5) 0.087(3) Uani 1 1 d . . . . .
H88A H 0.596566 0.082864 0.207055 0.131 Uiso 1 1 calc R U . . .
H88B H 0.552084 0.011529 0.286228 0.131 Uiso 1 1 calc R U . . .
H88C H 0.672488 0.055527 0.265304 0.131 Uiso 1 1 calc R U . . .
C89 C 0.5388(9) 0.1204(6) 0.2874(5) 0.082(3) Uani 1 1 d . . . . .
N79 N 0.8269(13) 0.7158(8) 0.4135(7) 0.207(6) Uani 1 1 d . . . . .
C78 C 0.6936(8) 0.7329(5) 0.3324(5) 0.092(3) Uani 1 1 d . . . . .
H78A H 0.689683 0.684106 0.325370 0.139 Uiso 1 1 calc R U . . .
H78B H 0.721432 0.777736 0.284737 0.139 Uiso 1 1 calc R U . . .
H78C H 0.617653 0.744119 0.356051 0.139 Uiso 1 1 calc R U . . .
C79 C 0.7673(13) 0.7228(7) 0.3763(7) 0.128(5) Uani 1 1 d . . . . .
N69 N 0.8662(15) 0.9069(11) 0.2302(9) 0.236(9) Uani 1 1 d . U . . .
C68 C 0.9673(10) 0.9068(6) 0.3262(7) 0.136(5) Uani 1 1 d . . . . .
H68A H 1.043382 0.885138 0.319244 0.204 Uiso 1 1 calc R U . . .
H68B H 0.920705 0.873077 0.374850 0.204 Uiso 1 1 calc R U . . .
H68C H 0.973399 0.961207 0.322185 0.204 Uiso 1 1 calc R U . . .
C69 C 0.9137(13) 0.9084(9) 0.2698(10) 0.173(9) Uani 1 1 d . . . . .
N59 N 0.1690(7) 0.4662(5) 0.3860(5) 0.099(3) Uani 1 1 d . . . . .
C58 C 0.0754(8) 0.5848(4) 0.4140(5) 0.091(3) Uani 1 1 d . . . . .
H58A H 0.092598 0.581408 0.458727 0.136 Uiso 1 1 calc R U . . .
H58B H -0.007194 0.582071 0.421232 0.136 Uiso 1 1 calc R U . . .
H58C H 0.106620 0.635388 0.373138 0.136 Uiso 1 1 calc R U . . .
C59 C 0.1268(8) 0.5180(5) 0.3976(4) 0.066(2) Uani 1 1 d . . . . .
C48 C 0.6335(8) 0.5844(6) 0.9983(6) 0.106(4) Uani 1 1 d . . . . .
H48A H 0.606652 0.535324 1.042435 0.159 Uiso 1 1 calc R U . . .
H48B H 0.619044 0.630466 1.010648 0.159 Uiso 1 1 calc R U . . .
H48C H 0.715326 0.581813 0.978629 0.159 Uiso 1 1 calc R U . . .
N49 N 0.5169(17) 0.5908(12) 0.8984(9) 0.292(12) Uani 1 1 d . U . . .
C49 C 0.5692(13) 0.5932(7) 0.9399(9) 0.150(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 N13 2.157(5) . ?
Fe2 N13 2.157(5) 2_565 ?
Fe2 N53 2.168(4) . ?
Fe2 N53 2.168(4) 2_565 ?
Fe2 N23 2.189(6) 2_565 ?
Fe2 N23 2.189(6) . ?
Fe1 N3 2.159(5) . ?
Fe1 N33 2.162(5) . ?
Fe1 N24 2.166(7) . ?
Fe1 N43 2.167(5) . ?
Fe1 N25 2.180(7) . ?
Fe1 N63 2.180(5) 1_565 ?
N51 C55 1.351(7) . ?
N51 N52 1.351(6) . ?
N51 C51 1.472(6) . ?
N52 N53 1.305(6) . ?
N53 C54 1.344(8) . ?
C51 C52 1.523(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 C62 1.509(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C54 C55 1.353(7) . ?
C54 H54 0.9400 . ?
C55 C56 1.475(8) . ?
C56 C57 1.499(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
N11 N12 1.323(6) . ?
N11 C15 1.346(7) . ?
N11 C11 1.463(8) . ?
N12 N13 1.327(6) . ?
N13 C14 1.346(7) . ?
C11 C12 1.517(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C32 1.518(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C14 C15 1.349(8) . ?
C14 H14 0.9400 . ?
C15 C16 1.475(8) . ?
C16 C17 1.486(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
N23 C23 1.137(8) . ?
C23 C231 1.436(10) . ?
C231 H23A 0.9700 . ?
C231 H23B 0.9700 . ?
C231 H23C 0.9700 . ?
N24 C24 1.145(9) . ?
C24 C241 1.446(10) . ?
C241 H24A 0.9700 . ?
C241 H24B 0.9700 . ?
C241 H24C 0.9700 . ?
N25 C25 1.138(9) . ?
C25 C251 1.450(10) . ?
C251 H25A 0.9700 . ?
C251 H25B 0.9700 . ?
C251 H25C 0.9700 . ?
N31 N32 1.335(7) . ?
N31 C35 1.350(7) . ?
N31 C31 1.450(8) . ?
N32 N33 1.308(6) . ?
N33 C34 1.342(7) . ?
C31 C32 1.509(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C34 C35 1.353(9) . ?
C34 H34 0.9400 . ?
C35 C36 1.475(9) . ?
C36 C37 1.475(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
N41 N42 1.337(6) . ?
N41 C45 1.355(8) . ?
N41 C41 1.460(7) . ?
N42 N43 1.315(7) . ?
N43 C44 1.366(8) . ?
C41 C42 1.506(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C42 1.525(12) 2_666 ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C44 C45 1.359(8) . ?
C44 H44 0.9400 . ?
C45 C46 1.477(9) . ?
C46 C47 1.479(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
N1 N2 1.338(7) . ?
N1 C5 1.347(7) . ?
N1 C1 1.470(8) . ?
N2 N3 1.320(7) . ?
N3 C4 1.333(7) . ?
C1 C2 1.509(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C2 1.503(11) 2_676 ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C4 C5 1.368(8) . ?
C4 H4 0.9400 . ?
C5 C6 1.479(9) . ?
C6 C7 1.444(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
N61 N62 1.328(6) . ?
N61 C65 1.338(8) . ?
N61 C61 1.472(7) . ?
N62 N63 1.306(6) . ?
N63 C64 1.347(8) . ?
C61 C62 1.528(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C64 C65 1.373(8) . ?
C64 H64 0.9400 . ?
C65 C66 1.487(8) . ?
C66 C67 1.481(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
S1 O13 1.413(5) . ?
S1 O12 1.432(5) . ?
S1 O11 1.445(5) . ?
S1 C1S 1.797(8) . ?
C1S F12 1.300(8) . ?
C1S F13 1.311(8) . ?
C1S F11 1.320(8) . ?
S2 O23 1.410(8) . ?
S2 O22 1.413(8) . ?
S2 O21 1.452(8) . ?
S2 C2S 1.789(9) . ?
C2S F22 1.294(10) . ?
C2S F21 1.310(10) . ?
C2S F23 1.316(10) . ?
S6 O63 1.414(9) . ?
S6 O62 1.420(9) . ?
S6 O61 1.439(9) . ?
S6 C6S 1.805(10) . ?
C6S F62 1.289(11) . ?
C6S F61 1.314(11) . ?
C6S F63 1.314(11) . ?
S5 O53 1.414(9) . ?
S5 O52 1.420(9) . ?
S5 O51 1.438(9) . ?
S5 C5S 1.802(10) . ?
C5S F52 1.291(10) . ?
C5S F51 1.314(10) . ?
C5S F53 1.314(11) . ?
S3 O31 1.417(8) . ?
S3 O33 1.420(8) . ?
S3 O32 1.436(8) . ?
S3 C3S 1.800(10) . ?
C3S F32 1.287(10) . ?
C3S F31 1.316(10) . ?
C3S F33 1.323(10) . ?
S4 O43 1.413(8) . ?
S4 O42 1.418(9) . ?
S4 O41 1.453(8) . ?
S4 C4S 1.802(10) . ?
C4S F42 1.289(10) . ?
C4S F41 1.313(10) . ?
C4S F43 1.324(10) . ?
S7 O72 1.417(9) . ?
S7 O73 1.420(9) . ?
S7 O71 1.446(9) . ?
S7 C7S 1.795(10) . ?
C7S F72 1.295(10) . ?
C7S F73 1.314(11) . ?
C7S F71 1.321(11) . ?
N99 C99 1.123(12) . ?
C98 C99 1.451(14) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 H98C 0.9700 . ?
N89 C89 1.129(11) . ?
C88 C89 1.450(12) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
N79 C79 1.141(14) . ?
C78 C79 1.372(14) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
N69 C69 1.12(2) . ?
C68 C69 1.46(2) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
N59 C59 1.124(10) . ?
C58 C59 1.453(11) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C48 C49 1.538(19) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
N49 C49 1.20(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N13 Fe2 N13 180.0 . 2_565 ?
N13 Fe2 N53 91.01(18) . . ?
N13 Fe2 N53 88.99(17) 2_565 . ?
N13 Fe2 N53 89.00(17) . 2_565 ?
N13 Fe2 N53 91.01(17) 2_565 2_565 ?
N53 Fe2 N53 180.0 . 2_565 ?
N13 Fe2 N23 91.1(2) . 2_565 ?
N13 Fe2 N23 88.9(2) 2_565 2_565 ?
N53 Fe2 N23 90.3(2) . 2_565 ?
N53 Fe2 N23 89.7(2) 2_565 2_565 ?
N13 Fe2 N23 88.9(2) . . ?
N13 Fe2 N23 91.1(2) 2_565 . ?
N53 Fe2 N23 89.7(2) . . ?
N53 Fe2 N23 90.3(2) 2_565 . ?
N23 Fe2 N23 180.0 2_565 . ?
N3 Fe1 N33 177.1(2) . . ?
N3 Fe1 N24 91.8(2) . . ?
N33 Fe1 N24 91.0(2) . . ?
N3 Fe1 N43 90.36(18) . . ?
N33 Fe1 N43 88.73(18) . . ?
N24 Fe1 N43 90.6(2) . . ?
N3 Fe1 N25 87.1(2) . . ?
N33 Fe1 N25 90.2(2) . . ?
N24 Fe1 N25 177.8(2) . . ?
N43 Fe1 N25 91.3(2) . . ?
N3 Fe1 N63 89.04(18) . 1_565 ?
N33 Fe1 N63 91.91(18) . 1_565 ?
N24 Fe1 N63 88.6(2) . 1_565 ?
N43 Fe1 N63 179.0(2) . 1_565 ?
N25 Fe1 N63 89.5(2) . 1_565 ?
C55 N51 N52 111.5(4) . . ?
C55 N51 C51 130.0(5) . . ?
N52 N51 C51 118.6(5) . . ?
N53 N52 N51 105.6(5) . . ?
N52 N53 C54 110.0(5) . . ?
N52 N53 Fe2 121.4(4) . . ?
C54 N53 Fe2 127.7(4) . . ?
N51 C51 C52 112.4(5) . . ?
N51 C51 H51A 109.1 . . ?
C52 C51 H51A 109.1 . . ?
N51 C51 H51B 109.1 . . ?
C52 C51 H51B 109.1 . . ?
H51A C51 H51B 107.9 . . ?
C62 C52 C51 112.4(5) . . ?
C62 C52 H52A 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C62 C52 H52B 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
N53 C54 C55 109.1(6) . . ?
N53 C54 H54 125.5 . . ?
C55 C54 H54 125.5 . . ?
N51 C55 C54 103.8(5) . . ?
N51 C55 C56 122.7(5) . . ?
C54 C55 C56 133.3(6) . . ?
C55 C56 C57 111.8(5) . . ?
C55 C56 H56A 109.3 . . ?
C57 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C57 C56 H56B 109.3 . . ?
H56A C56 H56B 107.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N12 N11 C15 112.3(5) . . ?
N12 N11 C11 120.2(5) . . ?
C15 N11 C11 127.5(5) . . ?
N11 N12 N13 105.8(4) . . ?
N12 N13 C14 108.9(5) . . ?
N12 N13 Fe2 121.4(4) . . ?
C14 N13 Fe2 129.7(4) . . ?
N11 C11 C12 113.1(6) . . ?
N11 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N11 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C32 113.4(6) . . ?
C11 C12 H12A 108.9 . . ?
C32 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C32 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N13 C14 C15 109.1(6) . . ?
N13 C14 H14 125.5 . . ?
C15 C14 H14 125.5 . . ?
N11 C15 C14 103.9(5) . . ?
N11 C15 C16 123.9(6) . . ?
C14 C15 C16 132.1(6) . . ?
C15 C16 C17 113.3(6) . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 N23 Fe2 171.3(6) . . ?
N23 C23 C231 179.0(9) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C24 N24 Fe1 172.2(6) . . ?
N24 C24 C241 178.7(9) . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C25 N25 Fe1 176.6(6) . . ?
N25 C25 C251 178.5(8) . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
N32 N31 C35 111.7(5) . . ?
N32 N31 C31 119.5(5) . . ?
C35 N31 C31 128.7(5) . . ?
N33 N32 N31 106.1(4) . . ?
N32 N33 C34 109.3(5) . . ?
N32 N33 Fe1 119.5(4) . . ?
C34 N33 Fe1 131.2(4) . . ?
N31 C31 C32 113.7(6) . . ?
N31 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
N31 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C12 112.6(6) . . ?
C31 C32 H32A 109.1 . . ?
C12 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C12 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
N33 C34 C35 109.3(6) . . ?
N33 C34 H34 125.3 . . ?
C35 C34 H34 125.3 . . ?
N31 C35 C34 103.5(6) . . ?
N31 C35 C36 124.3(6) . . ?
C34 C35 C36 132.1(6) . . ?
C35 C36 C37 114.1(7) . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N42 N41 C45 111.7(5) . . ?
N42 N41 C41 118.1(6) . . ?
C45 N41 C41 130.1(5) . . ?
N43 N42 N41 105.9(5) . . ?
N42 N43 C44 110.0(5) . . ?
N42 N43 Fe1 118.7(4) . . ?
C44 N43 Fe1 131.0(4) . . ?
N41 C41 C42 114.0(6) . . ?
N41 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
N41 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 C42 113.6(6) . 2_666 ?
C41 C42 H42A 108.8 . . ?
C42 C42 H42A 108.8 2_666 . ?
C41 C42 H42B 108.8 . . ?
C42 C42 H42B 108.8 2_666 . ?
H42A C42 H42B 107.7 . . ?
C45 C44 N43 107.6(6) . . ?
C45 C44 H44 126.2 . . ?
N43 C44 H44 126.2 . . ?
N41 C45 C44 104.8(6) . . ?
N41 C45 C46 122.5(6) . . ?
C44 C45 C46 132.6(7) . . ?
C45 C46 C47 112.3(6) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N2 N1 C5 112.4(5) . . ?
N2 N1 C1 118.5(5) . . ?
C5 N1 C1 128.6(6) . . ?
N3 N2 N1 105.6(5) . . ?
N2 N3 C4 109.5(5) . . ?
N2 N3 Fe1 120.4(4) . . ?
C4 N3 Fe1 129.7(4) . . ?
N1 C1 C2 109.8(5) . . ?
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 . . ?
C2 C2 C1 112.3(7) 2_676 . ?
C2 C2 H2A 109.2 2_676 . ?
C1 C2 H2A 109.2 . . ?
C2 C2 H2B 109.2 2_676 . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N3 C4 C5 109.4(6) . . ?
N3 C4 H4 125.3 . . ?
C5 C4 H4 125.3 . . ?
N1 C5 C4 103.1(6) . . ?
N1 C5 C6 125.8(6) . . ?
C4 C5 C6 131.1(6) . . ?
C7 C6 C5 116.3(8) . . ?
C7 C6 H6A 108.2 . . ?
C5 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
C5 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N62 N61 C65 112.7(5) . . ?
N62 N61 C61 119.8(5) . . ?
C65 N61 C61 127.5(5) . . ?
N63 N62 N61 106.0(5) . . ?
N62 N63 C64 109.7(5) . . ?
N62 N63 Fe1 121.9(4) . 1_545 ?
C64 N63 Fe1 128.2(4) . 1_545 ?
N61 C61 C62 113.4(5) . . ?
N61 C61 H61A 108.9 . . ?
C62 C61 H61A 108.9 . . ?
N61 C61 H61B 108.9 . . ?
C62 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C52 C62 C61 111.5(5) . . ?
C52 C62 H62A 109.3 . . ?
C61 C62 H62A 109.3 . . ?
C52 C62 H62B 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
N63 C64 C65 108.3(6) . . ?
N63 C64 H64 125.8 . . ?
C65 C64 H64 125.8 . . ?
N61 C65 C64 103.3(6) . . ?
N61 C65 C66 125.2(6) . . ?
C64 C65 C66 131.5(7) . . ?
C67 C66 C65 113.7(5) . . ?
C67 C66 H66A 108.8 . . ?
C65 C66 H66A 108.8 . . ?
C67 C66 H66B 108.8 . . ?
C65 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O13 S1 O12 115.5(3) . . ?
O13 S1 O11 114.8(4) . . ?
O12 S1 O11 115.6(4) . . ?
O13 S1 C1S 102.0(4) . . ?
O12 S1 C1S 103.8(4) . . ?
O11 S1 C1S 102.5(3) . . ?
F12 C1S F13 110.1(7) . . ?
F12 C1S F11 104.8(7) . . ?
F13 C1S F11 107.7(7) . . ?
F12 C1S S1 110.8(6) . . ?
F13 C1S S1 112.5(5) . . ?
F11 C1S S1 110.6(6) . . ?
O23 S2 O22 120.1(10) . . ?
O23 S2 O21 110.9(8) . . ?
O22 S2 O21 113.9(9) . . ?
O23 S2 C2S 103.3(6) . . ?
O22 S2 C2S 104.6(8) . . ?
O21 S2 C2S 101.4(6) . . ?
F22 C2S F21 106.7(10) . . ?
F22 C2S F23 111.2(11) . . ?
F21 C2S F23 108.1(11) . . ?
F22 C2S S2 109.9(8) . . ?
F21 C2S S2 110.7(8) . . ?
F23 C2S S2 110.1(8) . . ?
O63 S6 O62 121.3(11) . . ?
O63 S6 O61 110.7(11) . . ?
O62 S6 O61 116.4(11) . . ?
O63 S6 C6S 101.7(9) . . ?
O62 S6 C6S 102.5(9) . . ?
O61 S6 C6S 100.1(9) . . ?
F62 C6S F61 107.2(14) . . ?
F62 C6S F63 114.6(14) . . ?
F61 C6S F63 107.8(13) . . ?
F62 C6S S6 108.2(12) . . ?
F61 C6S S6 109.0(12) . . ?
F63 C6S S6 109.9(12) . . ?
O53 S5 O52 120.0(12) . . ?
O53 S5 O51 110.8(11) . . ?
O52 S5 O51 116.9(11) . . ?
O53 S5 C5S 102.2(10) . . ?
O52 S5 C5S 102.7(9) . . ?
O51 S5 C5S 100.5(9) . . ?
F52 C5S F51 107.4(12) . . ?
F52 C5S F53 115.0(14) . . ?
F51 C5S F53 107.5(13) . . ?
F52 C5S S5 106.7(10) . . ?
F51 C5S S5 109.9(11) . . ?
F53 C5S S5 110.2(11) . . ?
O31 S3 O33 108.8(8) . . ?
O31 S3 O32 119.5(9) . . ?
O33 S3 O32 117.6(8) . . ?
O31 S3 C3S 103.1(8) . . ?
O33 S3 C3S 104.7(7) . . ?
O32 S3 C3S 100.5(7) . . ?
F32 C3S F31 107.9(12) . . ?
F32 C3S F33 114.5(13) . . ?
F31 C3S F33 106.7(11) . . ?
F32 C3S S3 109.5(10) . . ?
F31 C3S S3 108.8(10) . . ?
F33 C3S S3 109.3(9) . . ?
O43 S4 O42 121.8(10) . . ?
O43 S4 O41 109.0(8) . . ?
O42 S4 O41 114.8(10) . . ?
O43 S4 C4S 103.3(7) . . ?
O42 S4 C4S 104.0(9) . . ?
O41 S4 C4S 100.8(7) . . ?
F42 C4S F41 106.7(12) . . ?
F42 C4S F43 114.3(12) . . ?
F41 C4S F43 105.3(11) . . ?
F42 C4S S4 108.3(9) . . ?
F41 C4S S4 110.7(10) . . ?
F43 C4S S4 111.3(9) . . ?
O72 S7 O73 121.9(12) . . ?
O72 S7 O71 115.7(11) . . ?
O73 S7 O71 107.4(10) . . ?
O72 S7 C7S 104.1(10) . . ?
O73 S7 C7S 102.1(9) . . ?
O71 S7 C7S 102.9(9) . . ?
F72 C7S F73 114.0(14) . . ?
F72 C7S F71 106.0(13) . . ?
F73 C7S F71 106.8(13) . . ?
F72 C7S S7 108.1(12) . . ?
F73 C7S S7 112.4(11) . . ?
F71 C7S S7 109.4(12) . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N99 C99 C98 178.6(13) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N89 C89 C88 178.7(11) . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N79 C79 C78 178.2(18) . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N69 C69 C68 175(2) . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N59 C59 C58 177.8(10) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N49 C49 C48 172.6(17) . . ?

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
C55 N51 N52 N53 0.8(7) . . . . ?
C51 N51 N52 N53 -178.2(5) . . . . ?
N51 N52 N53 C54 -0.3(7) . . . . ?
N51 N52 N53 Fe2 169.7(4) . . . . ?
C55 N51 C51 C52 81.0(8) . . . . ?
N52 N51 C51 C52 -100.2(6) . . . . ?
N51 C51 C52 C62 64.6(7) . . . . ?
N52 N53 C54 C55 -0.4(8) . . . . ?
Fe2 N53 C54 C55 -169.5(4) . . . . ?
N52 N51 C55 C54 -1.1(7) . . . . ?
C51 N51 C55 C54 177.9(6) . . . . ?
N52 N51 C55 C56 -176.7(6) . . . . ?
C51 N51 C55 C56 2.2(11) . . . . ?
N53 C54 C55 N51 0.9(7) . . . . ?
N53 C54 C55 C56 175.8(7) . . . . ?
N51 C55 C56 C57 -170.2(6) . . . . ?
C54 C55 C56 C57 15.6(12) . . . . ?
C15 N11 N12 N13 2.3(7) . . . . ?
C11 N11 N12 N13 179.7(5) . . . . ?
N11 N12 N13 C14 -0.8(7) . . . . ?
N11 N12 N13 Fe2 -179.1(4) . . . . ?
N12 N11 C11 C12 99.9(7) . . . . ?
C15 N11 C11 C12 -83.2(8) . . . . ?
N11 C11 C12 C32 -67.8(7) . . . . ?
N12 N13 C14 C15 -0.9(8) . . . . ?
Fe2 N13 C14 C15 177.2(5) . . . . ?
N12 N11 C15 C14 -2.8(8) . . . . ?
C11 N11 C15 C14 -180.0(6) . . . . ?
N12 N11 C15 C16 179.2(7) . . . . ?
C11 N11 C15 C16 2.1(12) . . . . ?
N13 C14 C15 N11 2.2(8) . . . . ?
N13 C14 C15 C16 179.9(8) . . . . ?
N11 C15 C16 C17 -169.9(7) . . . . ?
C14 C15 C16 C17 12.8(13) . . . . ?
C35 N31 N32 N33 -0.8(7) . . . . ?
C31 N31 N32 N33 179.8(5) . . . . ?
N31 N32 N33 C34 -0.4(7) . . . . ?
N31 N32 N33 Fe1 179.3(4) . . . . ?
N32 N31 C31 C32 -101.0(7) . . . . ?
C35 N31 C31 C32 79.8(8) . . . . ?
N31 C31 C32 C12 69.1(7) . . . . ?
C11 C12 C32 C31 -179.6(6) . . . . ?
N32 N33 C34 C35 1.4(8) . . . . ?
Fe1 N33 C34 C35 -178.2(5) . . . . ?
N32 N31 C35 C34 1.6(8) . . . . ?
C31 N31 C35 C34 -179.1(6) . . . . ?
N32 N31 C35 C36 179.4(7) . . . . ?
C31 N31 C35 C36 -1.3(12) . . . . ?
N33 C34 C35 N31 -1.8(8) . . . . ?
N33 C34 C35 C36 -179.3(8) . . . . ?
N31 C35 C36 C37 161.6(7) . . . . ?
C34 C35 C36 C37 -21.3(14) . . . . ?
C45 N41 N42 N43 -0.1(7) . . . . ?
C41 N41 N42 N43 178.2(5) . . . . ?
N41 N42 N43 C44 0.7(7) . . . . ?
N41 N42 N43 Fe1 175.0(4) . . . . ?
N42 N41 C41 C42 -95.4(7) . . . . ?
C45 N41 C41 C42 82.5(9) . . . . ?
N41 C41 C42 C42 61.1(10) . . . 2_666 ?
N42 N43 C44 C45 -1.1(8) . . . . ?
Fe1 N43 C44 C45 -174.4(4) . . . . ?
N42 N41 C45 C44 -0.6(8) . . . . ?
C41 N41 C45 C44 -178.6(6) . . . . ?
N42 N41 C45 C46 -177.3(6) . . . . ?
C41 N41 C45 C46 4.7(11) . . . . ?
N43 C44 C45 N41 1.0(8) . . . . ?
N43 C44 C45 C46 177.2(7) . . . . ?
N41 C45 C46 C47 -169.7(7) . . . . ?
C44 C45 C46 C47 14.6(12) . . . . ?
C5 N1 N2 N3 0.2(7) . . . . ?
C1 N1 N2 N3 -171.8(5) . . . . ?
N1 N2 N3 C4 -1.0(7) . . . . ?
N1 N2 N3 Fe1 173.3(4) . . . . ?
N2 N1 C1 C2 71.1(8) . . . . ?
C5 N1 C1 C2 -99.5(7) . . . . ?
N1 C1 C2 C2 179.3(6) . . . 2_676 ?
N2 N3 C4 C5 1.4(8) . . . . ?
Fe1 N3 C4 C5 -172.2(4) . . . . ?
N2 N1 C5 C4 0.6(7) . . . . ?
C1 N1 C5 C4 171.6(6) . . . . ?
N2 N1 C5 C6 178.8(7) . . . . ?
C1 N1 C5 C6 -10.2(11) . . . . ?
N3 C4 C5 N1 -1.2(7) . . . . ?
N3 C4 C5 C6 -179.3(7) . . . . ?
N1 C5 C6 C7 -73.4(9) . . . . ?
C4 C5 C6 C7 104.3(10) . . . . ?
C65 N61 N62 N63 -1.2(7) . . . . ?
C61 N61 N62 N63 178.5(5) . . . . ?
N61 N62 N63 C64 1.5(7) . . . . ?
N61 N62 N63 Fe1 -173.2(4) . . . 1_545 ?
N62 N61 C61 C62 100.4(7) . . . . ?
C65 N61 C61 C62 -80.0(8) . . . . ?
C51 C52 C62 C61 177.6(5) . . . . ?
N61 C61 C62 C52 -63.1(8) . . . . ?
N62 N63 C64 C65 -1.3(8) . . . . ?
Fe1 N63 C64 C65 173.0(4) 1_545 . . . ?
N62 N61 C65 C64 0.4(8) . . . . ?
C61 N61 C65 C64 -179.2(6) . . . . ?
N62 N61 C65 C66 178.1(6) . . . . ?
C61 N61 C65 C66 -1.5(11) . . . . ?
N63 C64 C65 N61 0.5(8) . . . . ?
N63 C64 C65 C66 -176.9(7) . . . . ?
N61 C65 C66 C67 -176.9(7) . . . . ?
C64 C65 C66 C67 0.1(12) . . . . ?
O13 S1 C1S F12 60.7(6) . . . . ?
O12 S1 C1S F12 -179.0(6) . . . . ?
O11 S1 C1S F12 -58.4(7) . . . . ?
O13 S1 C1S F13 -63.1(7) . . . . ?
O12 S1 C1S F13 57.2(7) . . . . ?
O11 S1 C1S F13 177.8(6) . . . . ?
O13 S1 C1S F11 176.4(6) . . . . ?
O12 S1 C1S F11 -63.3(6) . . . . ?
O11 S1 C1S F11 57.4(6) . . . . ?
O23 S2 C2S F22 67.1(12) . . . . ?
O22 S2 C2S F22 -59.4(13) . . . . ?
O21 S2 C2S F22 -178.0(11) . . . . ?
O23 S2 C2S F21 -175.3(12) . . . . ?
O22 S2 C2S F21 58.2(14) . . . . ?
O21 S2 C2S F21 -60.4(12) . . . . ?
O23 S2 C2S F23 -55.8(13) . . . . ?
O22 S2 C2S F23 177.7(14) . . . . ?
O21 S2 C2S F23 59.1(12) . . . . ?
O63 S6 C6S F62 62(2) . . . . ?
O62 S6 C6S F62 -64(2) . . . . ?
O61 S6 C6S F62 176(2) . . . . ?
O63 S6 C6S F61 -54(2) . . . . ?
O62 S6 C6S F61 180(2) . . . . ?
O61 S6 C6S F61 60(2) . . . . ?
O63 S6 C6S F63 -172(2) . . . . ?
O62 S6 C6S F63 62(2) . . . . ?
O61 S6 C6S F63 -58(2) . . . . ?
O53 S5 C5S F52 -67.4(18) . . . . ?
O52 S5 C5S F52 57.6(17) . . . . ?
O51 S5 C5S F52 178.5(16) . . . . ?
O53 S5 C5S F51 176.5(18) . . . . ?
O52 S5 C5S F51 -58.6(17) . . . . ?
O51 S5 C5S F51 62.3(16) . . . . ?
O53 S5 C5S F53 58.1(19) . . . . ?
O52 S5 C5S F53 -176.9(17) . . . . ?
O51 S5 C5S F53 -56.0(17) . . . . ?
O31 S3 C3S F32 -65.8(14) . . . . ?
O33 S3 C3S F32 47.9(14) . . . . ?
O32 S3 C3S F32 170.3(14) . . . . ?
O31 S3 C3S F31 176.4(12) . . . . ?
O33 S3 C3S F31 -69.8(12) . . . . ?
O32 S3 C3S F31 52.6(13) . . . . ?
O31 S3 C3S F33 60.3(13) . . . . ?
O33 S3 C3S F33 174.1(11) . . . . ?
O32 S3 C3S F33 -63.5(12) . . . . ?
O43 S4 C4S F42 -52.8(13) . . . . ?
O42 S4 C4S F42 179.1(15) . . . . ?
O41 S4 C4S F42 59.9(13) . . . . ?
O43 S4 C4S F41 63.9(12) . . . . ?
O42 S4 C4S F41 -64.2(15) . . . . ?
O41 S4 C4S F41 176.6(12) . . . . ?
O43 S4 C4S F43 -179.4(12) . . . . ?
O42 S4 C4S F43 52.5(15) . . . . ?
O41 S4 C4S F43 -66.7(12) . . . . ?
O72 S7 C7S F72 174(2) . . . . ?
O73 S7 C7S F72 46(2) . . . . ?
O71 S7 C7S F72 -65(2) . . . . ?
O72 S7 C7S F73 -59(2) . . . . ?
O73 S7 C7S F73 173(2) . . . . ?
O71 S7 C7S F73 62(2) . . . . ?
O72 S7 C7S F71 59(2) . . . . ?
O73 S7 C7S F71 -69(2) . . . . ?
O71 S7 C7S F71 -180(2) . . . . ?

_refine_diff_density_max         1.157
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.078


# start Validation Reply Form
_vrf_PLAT026_3_rb18_pm30_7_10_215k 
;
PROBLEM: Ratio Observed / Unique Reflections
 (too) Low ..        31% Check
RESPONSE: It is connected with the presence 
of the weak satellite reflections and weak high 
angle reflections. 
;
_vrf_PLAT910_3_rb18_pm30_7_10_215k 
;
PROBLEM: Missing # of FCF Reflection(s) Below 
Theta(Min).         23 Note  
RESPONSE: Analysis of the diffraction pattern revealed 
that the reflections with the lowest values of the theta
 angle were eliminated by beamstop. 
;
# 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_4_rb18_pm30_8a_4_195k
_database_code_depnum_ccdc_archive 'CCDC 1905017'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia Katowice
Poland
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-05-14 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         
;
C84 H138 Fe3 N42, 6(C F3 O3 S), 12(C2 H3 N)
;
_chemical_formula_sum            'C114 H174 F18 Fe3 N54 O18 S6'
_chemical_formula_weight         3290.97

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.0056(8)
_cell_length_b                   18.3067(8)
_cell_length_c                   20.6014(14)
_cell_angle_alpha                64.898(5)
_cell_angle_beta                 74.873(6)
_cell_angle_gamma                85.388(4)
_cell_volume                     3955.8(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    195(1)
_cell_measurement_reflns_used    5101
_cell_measurement_theta_min      3.3860
_cell_measurement_theta_max      31.6180

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             1716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.446
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56807
_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      195(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            33464
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.036
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.500
_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             16147
_reflns_number_gt                8993
_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, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1227P)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_number_reflns         16147
_refine_ls_number_parameters     1152
_refine_ls_number_restraints     413
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2570
_refine_ls_wR_factor_gt          0.2048
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_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 0.000000 0.500000 0.000000 0.0298(2) Uani 1 2 d S . P . .
Fe1 Fe 0.33674(5) 0.82215(3) 0.32523(3) 0.03100(18) Uani 1 1 d . . . . .
N51 N 0.0675(3) 0.25437(16) 0.05793(17) 0.0300(7) Uani 1 1 d . . . . .
N52 N 0.0366(3) 0.31802(17) 0.07322(18) 0.0326(8) Uani 1 1 d . . . . .
N53 N 0.0593(3) 0.38181(17) 0.00983(18) 0.0326(8) Uani 1 1 d . . . . .
C51 C 0.0498(4) 0.1731(2) 0.1191(2) 0.0348(9) Uani 1 1 d . . . . .
H51A H 0.020241 0.136092 0.103160 0.042 Uiso 1 1 calc R U . . .
H51B H -0.009758 0.175053 0.161725 0.042 Uiso 1 1 calc R U . . .
C52 C 0.1581(4) 0.1393(2) 0.1439(2) 0.0343(9) Uani 1 1 d . . . . .
H52A H 0.218355 0.138183 0.101160 0.041 Uiso 1 1 calc R U . . .
H52B H 0.141385 0.083010 0.181823 0.041 Uiso 1 1 calc R U . . .
C54 C 0.1042(3) 0.3583(2) -0.0452(2) 0.0319(9) Uani 1 1 d . . . . .
H54 H 0.127627 0.393196 -0.096402 0.038 Uiso 1 1 calc R U . . .
C55 C 0.1107(3) 0.2762(2) -0.0153(2) 0.0309(9) Uani 1 1 d . . . . .
C56 C 0.1448(4) 0.2175(2) -0.0483(2) 0.0431(11) Uani 1 1 d . . . . .
H56A H 0.074700 0.189530 -0.044678 0.052 Uiso 1 1 calc R U . . .
H56B H 0.192982 0.176323 -0.019657 0.052 Uiso 1 1 calc R U . . .
C57 C 0.2114(5) 0.2572(3) -0.1284(3) 0.0597(14) Uani 1 1 d . . . . .
H57A H 0.166028 0.300290 -0.156335 0.090 Uiso 1 1 calc R U . . .
H57B H 0.226483 0.216954 -0.149031 0.090 Uiso 1 1 calc R U . . .
H57C H 0.284801 0.280034 -0.131711 0.090 Uiso 1 1 calc R U . . .
N11 N 0.2058(3) 0.54117(19) 0.11938(19) 0.0380(8) Uani 1 1 d . . . . .
N12 N 0.1549(3) 0.56359(19) 0.06329(19) 0.0369(8) Uani 1 1 d . . . . .
N13 N 0.0959(3) 0.49904(18) 0.07548(18) 0.0343(8) Uani 1 1 d . . . . .
C11 C 0.2770(4) 0.5997(3) 0.1226(3) 0.0476(12) Uani 1 1 d . . . . .
H11A H 0.302781 0.643690 0.072456 0.057 Uiso 1 1 calc R U . . .
H11B H 0.346679 0.573013 0.138075 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2153(4) 0.6356(2) 0.1753(3) 0.0434(11) Uani 1 1 d . . . . .
H12A H 0.272224 0.665628 0.182848 0.052 Uiso 1 1 calc R U . . .
H12B H 0.180134 0.591478 0.223867 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1116(4) 0.4372(2) 0.1375(2) 0.0413(11) Uani 1 1 d . . . . .
H14 H 0.079179 0.384105 0.157698 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1809(4) 0.4629(2) 0.1663(2) 0.0414(11) Uani 1 1 d . . . . .
C16 C 0.2288(5) 0.4213(3) 0.2327(3) 0.0645(16) Uani 1 1 d . . . . .
H16A H 0.313230 0.432411 0.217712 0.077 Uiso 1 1 calc R U . . .
H16B H 0.194068 0.443338 0.269473 0.077 Uiso 1 1 calc R U . . .
C17 C 0.2057(5) 0.3321(3) 0.2677(3) 0.0689(17) Uani 1 1 d . . . . .
H17A H 0.122438 0.320795 0.280338 0.103 Uiso 1 1 calc R U . . .
H17B H 0.233548 0.307654 0.312775 0.103 Uiso 1 1 calc R U . . .
H17C H 0.245787 0.309258 0.232941 0.103 Uiso 1 1 calc R U . . .
N23 N -0.1467(3) 0.4431(2) 0.0941(2) 0.0405(9) Uani 1 1 d . . . . .
C23 C -0.2152(4) 0.4055(3) 0.1451(3) 0.0472(12) Uani 1 1 d . . . . .
C231 C -0.3018(6) 0.3564(3) 0.2120(3) 0.083(2) Uani 1 1 d . . . . .
H23A H -0.277247 0.300450 0.231551 0.125 Uiso 1 1 calc R U . . .
H23B H -0.375996 0.358034 0.199906 0.125 Uiso 1 1 calc R U . . .
H23C H -0.310287 0.377656 0.249292 0.125 Uiso 1 1 calc R U . . .
N24 N 0.4911(3) 0.8733(2) 0.2371(2) 0.0408(9) Uani 1 1 d . . . . .
C24 C 0.5679(5) 0.9083(3) 0.1924(3) 0.0491(12) Uani 1 1 d . . . . .
C241 C 0.6678(6) 0.9545(4) 0.1347(3) 0.093(2) Uani 1 1 d . . . . .
H24A H 0.686809 0.934930 0.095731 0.139 Uiso 1 1 calc R U . . .
H24B H 0.733802 0.947778 0.156181 0.139 Uiso 1 1 calc R U . . .
H24C H 0.649726 1.011724 0.113544 0.139 Uiso 1 1 calc R U . . .
N25 N 0.1821(3) 0.77466(19) 0.4159(2) 0.0389(8) Uani 1 1 d . . . . .
C25 C 0.1042(4) 0.7463(3) 0.4644(3) 0.0449(11) Uani 1 1 d . . . . .
C251 C 0.0043(5) 0.7098(4) 0.5261(3) 0.0774(18) Uani 1 1 d . . . . .
H25A H -0.007108 0.736904 0.559303 0.116 Uiso 1 1 calc R U . . .
H25B H 0.017123 0.652403 0.553407 0.116 Uiso 1 1 calc R U . . .
H25C H -0.064365 0.715341 0.507333 0.116 Uiso 1 1 calc R U . . .
N31 N 0.1326(3) 0.78715(19) 0.2033(2) 0.0379(8) Uani 1 1 d . . . . .
N32 N 0.1827(3) 0.76438(18) 0.25947(18) 0.0347(8) Uani 1 1 d . . . . .
N33 N 0.2422(3) 0.82845(18) 0.24765(18) 0.0341(8) Uani 1 1 d . . . . .
C31 C 0.0604(4) 0.7298(2) 0.2000(3) 0.0438(11) Uani 1 1 d . . . . .
H31A H -0.008497 0.757357 0.184065 0.053 Uiso 1 1 calc R U . . .
H31B H 0.033404 0.686136 0.250261 0.053 Uiso 1 1 calc R U . . .
C32 C 0.1212(4) 0.6926(2) 0.1476(2) 0.0425(11) Uani 1 1 d . . . . .
H32A H 0.156212 0.736226 0.098650 0.051 Uiso 1 1 calc R U . . .
H32B H 0.063671 0.662341 0.140803 0.051 Uiso 1 1 calc R U . . .
C34 C 0.2306(4) 0.8895(2) 0.1844(2) 0.0414(10) Uani 1 1 d . . . . .
H34 H 0.266322 0.941647 0.163426 0.050 Uiso 1 1 calc R U . . .
C35 C 0.1603(4) 0.8652(2) 0.1550(2) 0.0437(11) Uani 1 1 d . . . . .
C36 C 0.1168(6) 0.9054(3) 0.0875(3) 0.0723(18) Uani 1 1 d . . . . .
H36A H 0.034986 0.888448 0.099527 0.087 Uiso 1 1 calc R U . . .
H36B H 0.161249 0.887371 0.049461 0.087 Uiso 1 1 calc R U . . .
C37 C 0.1259(5) 0.9951(3) 0.0562(3) 0.0624(15) Uani 1 1 d . . . . .
H37A H 0.081492 1.013503 0.093370 0.094 Uiso 1 1 calc R U . . .
H37B H 0.095158 1.018390 0.012237 0.094 Uiso 1 1 calc R U . . .
H37C H 0.207094 1.012505 0.042442 0.094 Uiso 1 1 calc R U . . .
N41 N 0.3899(3) 0.57436(18) 0.39318(19) 0.0363(8) Uani 1 1 d . . . . .
N42 N 0.3574(3) 0.64105(18) 0.40339(19) 0.0367(8) Uani 1 1 d . . . . .
N43 N 0.3846(3) 0.70157(17) 0.33697(18) 0.0335(8) Uani 1 1 d . . . . .
C41 C 0.3726(4) 0.4969(2) 0.4588(2) 0.0415(10) Uani 1 1 d . . . . .
H41A H 0.349061 0.454897 0.446283 0.050 Uiso 1 1 calc R U . . .
H41B H 0.309003 0.501515 0.498494 0.050 Uiso 1 1 calc R U . . .
C42 C 0.4804(4) 0.4707(2) 0.4877(2) 0.0410(10) Uani 1 1 d . . . . .
H42A H 0.464679 0.416971 0.529992 0.049 Uiso 1 1 calc R U . . .
H42B H 0.543645 0.465434 0.448193 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4314(4) 0.6723(2) 0.2858(2) 0.0350(9) Uani 1 1 d . . . . .
H44 H 0.456643 0.703449 0.233858 0.042 Uiso 1 1 calc R U . . .
C45 C 0.4360(4) 0.5903(2) 0.3217(2) 0.0338(9) Uani 1 1 d . . . . .
C46 C 0.4726(4) 0.5262(2) 0.2950(3) 0.0477(11) Uani 1 1 d . . . . .
H46A H 0.403082 0.496762 0.299812 0.057 Uiso 1 1 calc R U . . .
H46B H 0.518937 0.487150 0.326893 0.057 Uiso 1 1 calc R U . . .
C47 C 0.5426(5) 0.5590(3) 0.2157(3) 0.0636(15) Uani 1 1 d . . . . .
H47A H 0.499954 0.601164 0.184377 0.095 Uiso 1 1 calc R U . . .
H47B H 0.556950 0.515288 0.199285 0.095 Uiso 1 1 calc R U . . .
H47C H 0.616393 0.581824 0.211784 0.095 Uiso 1 1 calc R U . . .
N1 N 0.5123(3) 0.85010(18) 0.46521(19) 0.0340(8) Uani 1 1 d . . . . .
N2 N 0.4808(3) 0.87393(18) 0.40196(19) 0.0373(8) Uani 1 1 d . . . . .
N3 N 0.4243(3) 0.81129(18) 0.40810(18) 0.0338(8) Uani 1 1 d . . . . .
C1 C 0.5642(4) 0.9102(2) 0.4789(3) 0.0382(10) Uani 1 1 d . . . . .
H1A H 0.627987 0.940323 0.435550 0.046 Uiso 1 1 calc R U . . .
H1B H 0.596661 0.882831 0.522511 0.046 Uiso 1 1 calc R U . . .
C2 C 0.4739(4) 0.9687(2) 0.4926(3) 0.0401(10) Uani 1 1 d . . . . .
H2A H 0.409932 0.938356 0.535654 0.048 Uiso 1 1 calc R U . . .
H2B H 0.441833 0.996107 0.448818 0.048 Uiso 1 1 calc R U . . .
C4 C 0.4217(4) 0.7504(2) 0.4738(2) 0.0349(9) Uani 1 1 d . . . . .
H4 H 0.386503 0.698678 0.491048 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4763(4) 0.7731(2) 0.5124(2) 0.0334(9) Uani 1 1 d . . . . .
C6 C 0.4997(5) 0.7286(3) 0.5869(3) 0.0549(13) Uani 1 1 d . . . . .
H6A H 0.479059 0.763107 0.614214 0.066 Uiso 1 1 calc R U . . .
H6B H 0.448704 0.679522 0.614627 0.066 Uiso 1 1 calc R U . . .
C7 C 0.6202(6) 0.7046(3) 0.5857(4) 0.085(2) Uani 1 1 d . . . . .
H7A H 0.643722 0.673849 0.555601 0.127 Uiso 1 1 calc R U . . .
H7B H 0.626355 0.671127 0.636310 0.127 Uiso 1 1 calc R U . . .
H7C H 0.670632 0.753007 0.564265 0.127 Uiso 1 1 calc R U . . .
N61 N 0.2888(3) 0.07132(17) 0.26352(18) 0.0327(8) Uani 1 1 d . . . . .
N62 N 0.3187(3) 0.00658(18) 0.24963(18) 0.0355(8) Uani 1 1 d . . . . .
N63 N 0.2896(3) -0.05594(18) 0.31350(18) 0.0341(8) Uani 1 1 d . . . . .
C61 C 0.3108(4) 0.1525(2) 0.2026(2) 0.0365(10) Uani 1 1 d . . . . .
H61A H 0.371392 0.149883 0.160635 0.044 Uiso 1 1 calc R U . . .
H61B H 0.340291 0.188723 0.219342 0.044 Uiso 1 1 calc R U . . .
C62 C 0.2039(4) 0.1881(2) 0.1759(2) 0.0352(9) Uani 1 1 d . . . . .
H62A H 0.142940 0.190386 0.217825 0.042 Uiso 1 1 calc R U . . .
H62B H 0.222639 0.243967 0.137552 0.042 Uiso 1 1 calc R U . . .
C64 C 0.2413(3) -0.0313(2) 0.3674(2) 0.0330(9) Uani 1 1 d . . . . .
H64 H 0.212899 -0.065570 0.418381 0.040 Uiso 1 1 calc R U . . .
C65 C 0.2399(3) 0.0515(2) 0.3363(2) 0.0314(9) Uani 1 1 d . . . . .
C66 C 0.2022(4) 0.1111(2) 0.3679(2) 0.0426(11) Uani 1 1 d . . . . .
H66A H 0.140505 0.143378 0.345842 0.051 Uiso 1 1 calc R U . . .
H66B H 0.268001 0.148463 0.354404 0.051 Uiso 1 1 calc R U . . .
C67 C 0.1577(5) 0.0721(3) 0.4510(3) 0.0555(13) Uani 1 1 d . . . . .
H67A H 0.090116 0.037053 0.464608 0.083 Uiso 1 1 calc R U . . .
H67B H 0.135808 0.113968 0.469324 0.083 Uiso 1 1 calc R U . . .
H67C H 0.218232 0.039835 0.473160 0.083 Uiso 1 1 calc R U . . .
S1 S 0.85434(10) 0.11447(7) 0.32232(7) 0.0453(3) Uani 1 1 d D . . . .
C1S C 0.8524(4) 0.1760(3) 0.3717(3) 0.0626(14) Uani 1 1 d D . . . .
O11 O 0.8170(3) 0.1691(2) 0.25768(19) 0.0656(10) Uani 1 1 d D . . . .
O12 O 0.7743(3) 0.04895(19) 0.37294(19) 0.0624(10) Uani 1 1 d D . . . .
O13 O 0.9717(3) 0.09348(19) 0.3081(2) 0.0577(9) Uani 1 1 d D . . . .
F11 F 0.7487(3) 0.2044(2) 0.3869(2) 0.1037(14) Uani 1 1 d D . . . .
F12 F 0.9222(3) 0.2385(2) 0.3323(2) 0.1000(13) Uani 1 1 d D . . . .
F13 F 0.8809(4) 0.1356(2) 0.43493(19) 0.0988(13) Uani 1 1 d D . . . .
S2 S 0.5076(3) 0.7821(3) 0.0202(3) 0.0525(13) Uani 0.624(9) 1 d D . P A 1
C2S C 0.5106(6) 0.8867(4) 0.0052(4) 0.064(3) Uani 0.624(9) 1 d D . P A 1
O21 O 0.4570(8) 0.7420(4) 0.0992(4) 0.104(4) Uani 0.624(9) 1 d D . P A 1
O22 O 0.4361(9) 0.7791(7) -0.0231(7) 0.156(5) Uani 0.624(9) 1 d D . P A 1
O23 O 0.6262(6) 0.7671(6) -0.0002(5) 0.073(3) Uani 0.624(9) 1 d D . P A 1
F21 F 0.4066(8) 0.9091(7) 0.0285(7) 0.155(6) Uani 0.624(9) 1 d D . P A 1
F22 F 0.5524(9) 0.9335(4) -0.0641(4) 0.106(4) Uani 0.624(9) 1 d D . P A 1
F23 F 0.5733(9) 0.8928(5) 0.0464(6) 0.145(4) Uani 0.624(9) 1 d D . P A 1
S6 S 0.5014(13) 0.8002(7) -0.0111(6) 0.073(5) Uani 0.165(7) 1 d D . P B 2
C6S C 0.5200(17) 0.8709(11) 0.0256(11) 0.064(3) Uani 0.165(7) 1 d D . P B 2
O61 O 0.418(2) 0.7431(13) 0.0519(11) 0.072(8) Uiso 0.165(7) 1 d D . P B 2
O62 O 0.460(2) 0.8442(12) -0.0740(9) 0.060(7) Uani 0.165(7) 1 d D . P B 2
O63 O 0.6128(17) 0.7684(16) -0.0218(16) 0.060(7) Uani 0.165(7) 1 d D . P B 2
F61 F 0.524(2) 0.8317(16) 0.0952(11) 0.091(7) Uiso 0.165(7) 1 d D . P B 2
F62 F 0.613(2) 0.9148(15) -0.0125(16) 0.091(7) Uiso 0.165(7) 1 d D . P B 2
F63 F 0.429(2) 0.9159(18) 0.027(2) 0.091(7) Uiso 0.165(7) 1 d D . P B 2
S5 S 0.5067(12) 0.7904(6) 0.0408(6) 0.063(4) Uani 0.210(7) 1 d D . P C 3
C5S C 0.4988(14) 0.8957(7) -0.0197(8) 0.064(3) Uani 0.210(7) 1 d D . P C 3
O51 O 0.3879(16) 0.7658(14) 0.0517(16) 0.136(14) Uiso 0.210(7) 1 d D . P C 3
O52 O 0.529(2) 0.7867(13) 0.1057(8) 0.113(11) Uani 0.210(7) 1 d D . P C 3
O53 O 0.589(2) 0.7628(13) -0.0057(12) 0.065(9) Uiso 0.210(7) 1 d D . P C 3
F51 F 0.4122(18) 0.9286(12) 0.0109(12) 0.082(6) Uani 0.210(7) 1 d D . P C 3
F52 F 0.5946(15) 0.9340(10) -0.0372(13) 0.082(6) Uani 0.210(7) 1 d D . P C 3
F53 F 0.4710(18) 0.8980(14) -0.0786(8) 0.110(10) Uani 0.210(7) 1 d D . P C 3
S3 S 0.1697(4) 0.4764(3) 0.6598(3) 0.0542(15) Uani 0.351(6) 1 d D . P D 4
C3S C 0.1664(10) 0.5545(6) 0.6918(7) 0.087(7) Uani 0.351(6) 1 d D . P D 4
O31 O 0.0795(13) 0.4225(9) 0.7202(8) 0.130(11) Uiso 0.351(6) 1 d D . P D 4
O32 O 0.2821(10) 0.4474(10) 0.6555(11) 0.053(6) Uani 0.351(6) 1 d D . P D 4
O33 O 0.1356(12) 0.5155(8) 0.5927(5) 0.071(4) Uiso 0.351(6) 1 d D . P D 4
F31 F 0.2514(14) 0.6075(8) 0.6528(9) 0.138(7) Uiso 0.351(6) 1 d D . P D 4
F32 F 0.0682(14) 0.5881(11) 0.6946(10) 0.188(15) Uani 0.351(6) 1 d D . P D 4
F33 F 0.1887(14) 0.5228(9) 0.7578(7) 0.125(7) Uiso 0.351(6) 1 d D . P D 4
S4 S 0.2154(3) 0.5207(2) 0.63868(17) 0.0543(11) Uani 0.454(5) 1 d D . P E 5
C4S C 0.1000(7) 0.5162(5) 0.7172(4) 0.069(4) Uani 0.454(5) 1 d D . P E 5
O41 O 0.2907(8) 0.5833(5) 0.6326(5) 0.078(3) Uiso 0.454(5) 1 d D . P E 5
O42 O 0.2633(14) 0.4435(7) 0.6625(10) 0.102(9) Uani 0.454(5) 1 d D . P E 5
O43 O 0.1593(9) 0.5414(8) 0.5817(5) 0.069(3) Uiso 0.454(5) 1 d D . P E 5
F41 F 0.0250(8) 0.4591(6) 0.7323(5) 0.119(4) Uani 0.454(5) 1 d D . P E 5
F42 F 0.0556(10) 0.5853(5) 0.7047(6) 0.110(6) Uani 0.454(5) 1 d D . P E 5
F43 F 0.1437(11) 0.4912(8) 0.7758(4) 0.107(5) Uani 0.454(5) 1 d D . P E 5
S7 S 0.1827(8) 0.4700(5) 0.7026(5) 0.074(3) Uani 0.195(5) 1 d D . P F 6
C7S C 0.1529(12) 0.5711(6) 0.6418(7) 0.069(4) Uani 0.195(5) 1 d D . P F 6
O71 O 0.164(3) 0.4768(17) 0.7720(9) 0.17(3) Uiso 0.195(5) 1 d D . P F 6
O72 O 0.2979(13) 0.4591(16) 0.6701(16) 0.12(2) Uani 0.195(5) 1 d D . P F 6
O73 O 0.096(2) 0.4253(11) 0.6980(17) 0.111(13) Uiso 0.195(5) 1 d D . P F 6
F71 F 0.1471(16) 0.5743(10) 0.5778(7) 0.076(5) Uiso 0.195(5) 1 d D . P F 6
F72 F 0.0607(15) 0.5973(11) 0.6717(10) 0.076(5) Uiso 0.195(5) 1 d D . P F 6
F73 F 0.2424(13) 0.6196(8) 0.6206(9) 0.060(5) Uiso 0.195(5) 1 d D . P F 6
N99 N 0.8317(5) 0.1341(4) 0.0612(4) 0.099(2) Uani 1 1 d . . . . .
C98 C 0.7420(6) 0.2503(4) 0.0928(3) 0.086(2) Uani 1 1 d . . . . .
H98A H 0.661333 0.254705 0.089924 0.128 Uiso 1 1 calc R U . . .
H98B H 0.784511 0.301090 0.058012 0.128 Uiso 1 1 calc R U . . .
H98C H 0.745021 0.238930 0.143271 0.128 Uiso 1 1 calc R U . . .
C99 C 0.7935(6) 0.1854(4) 0.0740(3) 0.0702(17) Uani 1 1 d . . . . .
N89 N 0.4949(5) 0.1627(4) 0.3109(3) 0.0916(18) Uani 1 1 d . . . . .
C88 C 0.5964(5) 0.0628(3) 0.2594(3) 0.0713(16) Uani 1 1 d . . . . .
H88A H 0.588012 0.079998 0.208961 0.107 Uiso 1 1 calc R U . . .
H88B H 0.560785 0.008803 0.290718 0.107 Uiso 1 1 calc R U . . .
H88C H 0.678562 0.061662 0.258402 0.107 Uiso 1 1 calc R U . . .
C89 C 0.5407(5) 0.1185(4) 0.2887(3) 0.0636(15) Uani 1 1 d . . . . .
N79 N 0.8316(9) 0.7128(5) 0.4126(5) 0.165(4) Uani 1 1 d . . . . .
C78 C 0.6953(5) 0.7320(3) 0.3322(4) 0.0738(17) Uani 1 1 d . . . . .
H78A H 0.693210 0.684103 0.322586 0.111 Uiso 1 1 calc R U . . .
H78B H 0.721057 0.779278 0.285061 0.111 Uiso 1 1 calc R U . . .
H78C H 0.617868 0.740511 0.357992 0.111 Uiso 1 1 calc R U . . .
C79 C 0.7716(7) 0.7207(4) 0.3760(4) 0.089(2) Uani 1 1 d . . . . .
N69 N 0.8700(8) 0.9061(6) 0.2306(5) 0.178(5) Uani 1 1 d . U . . .
C68 C 0.9685(6) 0.9069(4) 0.3268(5) 0.108(3) Uani 1 1 d . . . . .
H68A H 1.045235 0.884782 0.318347 0.163 Uiso 1 1 calc R U . . .
H68B H 0.922516 0.872887 0.376457 0.163 Uiso 1 1 calc R U . . .
H68C H 0.976111 0.961828 0.322426 0.163 Uiso 1 1 calc R U . . .
C69 C 0.9129(8) 0.9089(6) 0.2734(6) 0.127(4) Uani 1 1 d . . . . .
N59 N 0.1690(4) 0.4665(3) 0.3839(3) 0.0743(14) Uani 1 1 d . . . . .
C58 C 0.0749(6) 0.5823(3) 0.4155(3) 0.0726(17) Uani 1 1 d . . . . .
H58A H 0.082345 0.573163 0.464641 0.109 Uiso 1 1 calc R U . . .
H58B H -0.006992 0.583687 0.415888 0.109 Uiso 1 1 calc R U . . .
H58C H 0.113430 0.633934 0.378726 0.109 Uiso 1 1 calc R U . . .
C59 C 0.1278(5) 0.5180(3) 0.3969(3) 0.0557(13) Uani 1 1 d . . . . .
C48 C 0.6315(6) 0.5844(4) 1.0002(4) 0.085(2) Uani 1 1 d . . . . .
H48A H 0.605413 0.533258 1.043274 0.127 Uiso 1 1 calc R U . . .
H48B H 0.615595 0.629023 1.015297 0.127 Uiso 1 1 calc R U . . .
H48C H 0.714614 0.583432 0.979429 0.127 Uiso 1 1 calc R U . . .
N49 N 0.5164(11) 0.5927(8) 0.8990(6) 0.225(6) Uani 1 1 d . U . . .
C49 C 0.5691(9) 0.5958(5) 0.9434(7) 0.134(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 N13 2.157(3) 2_565 ?
Fe2 N13 2.157(3) . ?
Fe2 N53 2.165(3) 2_565 ?
Fe2 N53 2.165(3) . ?
Fe2 N23 2.179(4) 2_565 ?
Fe2 N23 2.179(4) . ?
Fe1 N33 2.151(3) . ?
Fe1 N3 2.162(3) . ?
Fe1 N43 2.163(3) . ?
Fe1 N24 2.166(4) . ?
Fe1 N25 2.183(4) . ?
Fe1 N63 2.184(3) 1_565 ?
N51 N52 1.332(4) . ?
N51 C55 1.349(5) . ?
N51 C51 1.472(4) . ?
N52 N53 1.310(4) . ?
N53 C54 1.348(5) . ?
C51 C52 1.511(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C62 1.516(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C54 C55 1.366(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.479(5) . ?
C56 C57 1.509(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
N11 N12 1.343(4) . ?
N11 C15 1.350(5) . ?
N11 C11 1.456(5) . ?
N12 N13 1.324(4) . ?
N13 C14 1.347(5) . ?
C11 C12 1.506(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C32 1.527(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.350(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.496(6) . ?
C16 C17 1.494(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N23 C23 1.131(6) . ?
C23 C231 1.463(7) . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
N24 C24 1.123(6) . ?
C24 C241 1.459(8) . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
N25 C25 1.138(6) . ?
C25 C251 1.453(7) . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
N31 N32 1.336(4) . ?
N31 C35 1.357(5) . ?
N31 C31 1.450(5) . ?
N32 N33 1.322(4) . ?
N33 C34 1.342(5) . ?
C31 C32 1.515(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 C35 1.354(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.482(6) . ?
C36 C37 1.490(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N41 N42 1.336(4) . ?
N41 C45 1.339(5) . ?
N41 C41 1.468(5) . ?
N42 N43 1.321(4) . ?
N43 C44 1.355(5) . ?
C41 C42 1.523(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C42 1.515(8) 2_666 ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 C45 1.367(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.487(6) . ?
C46 C47 1.507(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N1 N2 1.334(4) . ?
N1 C5 1.356(5) . ?
N1 C1 1.465(5) . ?
N2 N3 1.322(4) . ?
N3 C4 1.334(5) . ?
C1 C2 1.519(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C2 1.521(8) 2_676 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.352(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.491(5) . ?
C6 C7 1.475(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N61 N62 1.335(4) . ?
N61 C65 1.356(5) . ?
N61 C61 1.470(5) . ?
N62 N63 1.308(4) . ?
N63 C64 1.348(5) . ?
C61 C62 1.518(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C64 C65 1.373(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.480(5) . ?
C66 C67 1.508(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
S1 O13 1.419(3) . ?
S1 O12 1.432(3) . ?
S1 O11 1.444(3) . ?
S1 C1S 1.806(5) . ?
C1S F12 1.297(5) . ?
C1S F13 1.317(5) . ?
C1S F11 1.322(5) . ?
S2 O22 1.408(7) . ?
S2 O23 1.415(6) . ?
S2 O21 1.450(6) . ?
S2 C2S 1.808(7) . ?
C2S F22 1.297(7) . ?
C2S F23 1.314(8) . ?
C2S F21 1.315(7) . ?
S6 O62 1.401(8) . ?
S6 O63 1.416(8) . ?
S6 O61 1.454(8) . ?
S6 C6S 1.808(8) . ?
C6S F62 1.287(9) . ?
C6S F61 1.315(9) . ?
C6S F63 1.318(9) . ?
S5 O52 1.404(8) . ?
S5 O53 1.411(8) . ?
S5 O51 1.462(8) . ?
S5 C5S 1.810(8) . ?
C5S F52 1.282(9) . ?
C5S F51 1.312(9) . ?
C5S F53 1.323(9) . ?
S3 O32 1.405(8) . ?
S3 O33 1.414(7) . ?
S3 O31 1.456(8) . ?
S3 C3S 1.806(8) . ?
C3S F32 1.284(8) . ?
C3S F31 1.303(8) . ?
C3S F33 1.323(9) . ?
S4 O43 1.403(6) . ?
S4 O42 1.413(7) . ?
S4 O41 1.460(7) . ?
S4 C4S 1.811(7) . ?
C4S F42 1.280(8) . ?
C4S F41 1.314(8) . ?
C4S F43 1.328(8) . ?
S7 O72 1.410(8) . ?
S7 O73 1.423(8) . ?
S7 O71 1.444(8) . ?
S7 C7S 1.813(8) . ?
C7S F72 1.283(9) . ?
C7S F73 1.308(9) . ?
C7S F71 1.316(9) . ?
N99 C99 1.115(8) . ?
C98 C99 1.445(10) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N89 C89 1.130(8) . ?
C88 C89 1.432(9) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
N79 C79 1.134(10) . ?
C78 C79 1.392(9) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
N69 C69 1.150(13) . ?
C68 C69 1.414(12) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N59 C59 1.130(7) . ?
C58 C59 1.439(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C48 C49 1.481(13) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N49 C49 1.263(15) . ?

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 180.0 2_565 . ?
N13 Fe2 N53 91.32(11) 2_565 2_565 ?
N13 Fe2 N53 88.68(11) . 2_565 ?
N13 Fe2 N53 88.68(11) 2_565 . ?
N13 Fe2 N53 91.32(11) . . ?
N53 Fe2 N53 180.0 2_565 . ?
N13 Fe2 N23 89.03(13) 2_565 2_565 ?
N13 Fe2 N23 90.97(13) . 2_565 ?
N53 Fe2 N23 89.55(13) 2_565 2_565 ?
N53 Fe2 N23 90.45(13) . 2_565 ?
N13 Fe2 N23 90.97(13) 2_565 . ?
N13 Fe2 N23 89.03(13) . . ?
N53 Fe2 N23 90.44(13) 2_565 . ?
N53 Fe2 N23 89.56(13) . . ?
N23 Fe2 N23 180.0 2_565 . ?
N33 Fe1 N3 176.81(13) . . ?
N33 Fe1 N43 88.64(12) . . ?
N3 Fe1 N43 90.45(11) . . ?
N33 Fe1 N24 91.48(13) . . ?
N3 Fe1 N24 91.60(14) . . ?
N43 Fe1 N24 91.02(13) . . ?
N33 Fe1 N25 90.15(13) . . ?
N3 Fe1 N25 86.81(13) . . ?
N43 Fe1 N25 90.99(13) . . ?
N24 Fe1 N25 177.44(13) . . ?
N33 Fe1 N63 91.71(12) . 1_565 ?
N3 Fe1 N63 89.21(12) . 1_565 ?
N43 Fe1 N63 179.59(13) . 1_565 ?
N24 Fe1 N63 88.75(13) . 1_565 ?
N25 Fe1 N63 89.23(12) . 1_565 ?
N52 N51 C55 111.9(3) . . ?
N52 N51 C51 119.0(3) . . ?
C55 N51 C51 129.2(3) . . ?
N53 N52 N51 106.6(3) . . ?
N52 N53 C54 109.1(3) . . ?
N52 N53 Fe2 122.1(2) . . ?
C54 N53 Fe2 127.8(2) . . ?
N51 C51 C52 113.6(3) . . ?
N51 C51 H51A 108.8 . . ?
C52 C51 H51A 108.8 . . ?
N51 C51 H51B 108.8 . . ?
C52 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C51 C52 C62 112.7(3) . . ?
C51 C52 H52A 109.1 . . ?
C62 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
C62 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
N53 C54 C55 108.9(3) . . ?
N53 C54 H54 125.5 . . ?
C55 C54 H54 125.5 . . ?
N51 C55 C54 103.5(3) . . ?
N51 C55 C56 123.3(3) . . ?
C54 C55 C56 133.0(4) . . ?
C55 C56 C57 112.3(3) . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
C57 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N12 N11 C15 111.2(3) . . ?
N12 N11 C11 119.6(3) . . ?
C15 N11 C11 129.2(3) . . ?
N13 N12 N11 106.0(3) . . ?
N12 N13 C14 109.2(3) . . ?
N12 N13 Fe2 121.9(2) . . ?
C14 N13 Fe2 128.9(3) . . ?
N11 C11 C12 113.3(4) . . ?
N11 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N11 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C32 112.8(4) . . ?
C11 C12 H12A 109.0 . . ?
C32 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C32 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N13 C14 C15 109.0(4) . . ?
N13 C14 H14 125.5 . . ?
C15 C14 H14 125.5 . . ?
N11 C15 C14 104.6(4) . . ?
N11 C15 C16 122.6(4) . . ?
C14 C15 C16 132.7(4) . . ?
C17 C16 C15 112.1(4) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 N23 Fe2 171.7(3) . . ?
N23 C23 C231 178.7(6) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C24 N24 Fe1 171.5(4) . . ?
N24 C24 C241 179.3(6) . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C25 N25 Fe1 176.5(3) . . ?
N25 C25 C251 179.5(5) . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
N32 N31 C35 111.7(3) . . ?
N32 N31 C31 119.7(3) . . ?
C35 N31 C31 128.6(3) . . ?
N33 N32 N31 106.0(3) . . ?
N32 N33 C34 109.1(3) . . ?
N32 N33 Fe1 120.0(2) . . ?
C34 N33 Fe1 130.9(3) . . ?
N31 C31 C32 113.5(4) . . ?
N31 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N31 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C12 112.8(4) . . ?
C31 C32 H32A 109.0 . . ?
C12 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C12 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
N33 C34 C35 109.6(4) . . ?
N33 C34 H34 125.2 . . ?
C35 C34 H34 125.2 . . ?
C34 C35 N31 103.6(3) . . ?
C34 C35 C36 133.7(4) . . ?
N31 C35 C36 122.7(4) . . ?
C35 C36 C37 113.0(4) . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N42 N41 C45 112.3(3) . . ?
N42 N41 C41 117.8(3) . . ?
C45 N41 C41 129.8(3) . . ?
N43 N42 N41 105.8(3) . . ?
N42 N43 C44 109.4(3) . . ?
N42 N43 Fe1 119.0(3) . . ?
C44 N43 Fe1 131.3(3) . . ?
N41 C41 C42 112.8(4) . . ?
N41 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
N41 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C42 C42 C41 113.0(4) 2_666 . ?
C42 C42 H42A 109.0 2_666 . ?
C41 C42 H42A 109.0 . . ?
C42 C42 H42B 109.0 2_666 . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
N43 C44 C45 108.3(4) . . ?
N43 C44 H44 125.9 . . ?
C45 C44 H44 125.9 . . ?
N41 C45 C44 104.2(3) . . ?
N41 C45 C46 123.0(4) . . ?
C44 C45 C46 132.7(4) . . ?
C45 C46 C47 112.9(4) . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C47 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N2 N1 C5 112.1(3) . . ?
N2 N1 C1 118.4(3) . . ?
C5 N1 C1 128.9(3) . . ?
N3 N2 N1 105.7(3) . . ?
N2 N3 C4 109.0(3) . . ?
N2 N3 Fe1 120.8(2) . . ?
C4 N3 Fe1 129.7(3) . . ?
N1 C1 C2 110.1(3) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.2 . . ?
C1 C2 C2 110.9(4) . 2_676 ?
C1 C2 H2A 109.5 . . ?
C2 C2 H2A 109.5 2_676 . ?
C1 C2 H2B 109.5 . . ?
C2 C2 H2B 109.5 2_676 . ?
H2A C2 H2B 108.0 . . ?
N3 C4 C5 110.2(4) . . ?
N3 C4 H4 124.9 . . ?
C5 C4 H4 124.9 . . ?
C4 C5 N1 103.0(3) . . ?
C4 C5 C6 132.0(4) . . ?
N1 C5 C6 125.0(4) . . ?
C7 C6 C5 114.8(5) . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N62 N61 C65 112.4(3) . . ?
N62 N61 C61 119.8(3) . . ?
C65 N61 C61 127.8(3) . . ?
N63 N62 N61 106.0(3) . . ?
N62 N63 C64 109.9(3) . . ?
N62 N63 Fe1 121.6(3) . 1_545 ?
C64 N63 Fe1 128.2(2) . 1_545 ?
N61 C61 C62 112.9(3) . . ?
N61 C61 H61A 109.0 . . ?
C62 C61 H61A 109.0 . . ?
N61 C61 H61B 109.0 . . ?
C62 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C52 C62 C61 112.4(3) . . ?
C52 C62 H62A 109.1 . . ?
C61 C62 H62A 109.1 . . ?
C52 C62 H62B 109.1 . . ?
C61 C62 H62B 109.1 . . ?
H62A C62 H62B 107.9 . . ?
N63 C64 C65 108.8(3) . . ?
N63 C64 H64 125.6 . . ?
C65 C64 H64 125.6 . . ?
N61 C65 C64 102.9(3) . . ?
N61 C65 C66 124.1(3) . . ?
C64 C65 C66 133.0(4) . . ?
C65 C66 C67 112.6(3) . . ?
C65 C66 H66A 109.1 . . ?
C67 C66 H66A 109.1 . . ?
C65 C66 H66B 109.1 . . ?
C67 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O13 S1 O12 115.3(2) . . ?
O13 S1 O11 114.9(2) . . ?
O12 S1 O11 114.6(2) . . ?
O13 S1 C1S 102.8(2) . . ?
O12 S1 C1S 104.2(2) . . ?
O11 S1 C1S 102.7(2) . . ?
F12 C1S F13 108.3(5) . . ?
F12 C1S F11 106.2(4) . . ?
F13 C1S F11 107.4(4) . . ?
F12 C1S S1 111.2(4) . . ?
F13 C1S S1 112.2(3) . . ?
F11 C1S S1 111.1(4) . . ?
O22 S2 O23 118.3(7) . . ?
O22 S2 O21 113.7(6) . . ?
O23 S2 O21 113.1(6) . . ?
O22 S2 C2S 104.8(6) . . ?
O23 S2 C2S 102.4(5) . . ?
O21 S2 C2S 101.9(4) . . ?
F22 C2S F23 110.9(8) . . ?
F22 C2S F21 109.8(7) . . ?
F23 C2S F21 106.4(8) . . ?
F22 C2S S2 111.3(5) . . ?
F23 C2S S2 107.6(5) . . ?
F21 C2S S2 110.7(6) . . ?
O62 S6 O63 117.6(11) . . ?
O62 S6 O61 115.1(11) . . ?
O63 S6 O61 112.6(11) . . ?
O62 S6 C6S 106.3(9) . . ?
O63 S6 C6S 102.4(9) . . ?
O61 S6 C6S 100.0(9) . . ?
F62 C6S F61 110.0(12) . . ?
F62 C6S F63 111.2(13) . . ?
F61 C6S F63 104.9(12) . . ?
F62 C6S S6 110.8(10) . . ?
F61 C6S S6 109.8(10) . . ?
F63 C6S S6 110.0(11) . . ?
O52 S5 O53 119.7(11) . . ?
O52 S5 O51 112.9(11) . . ?
O53 S5 O51 113.7(11) . . ?
O52 S5 C5S 107.6(8) . . ?
O53 S5 C5S 101.9(9) . . ?
O51 S5 C5S 97.6(8) . . ?
F52 C5S F51 111.7(12) . . ?
F52 C5S F53 111.9(12) . . ?
F51 C5S F53 104.6(11) . . ?
F52 C5S S5 111.0(9) . . ?
F51 C5S S5 110.4(10) . . ?
F53 C5S S5 106.9(9) . . ?
O32 S3 O33 117.2(8) . . ?
O32 S3 O31 115.8(9) . . ?
O33 S3 O31 112.8(8) . . ?
O32 S3 C3S 105.6(7) . . ?
O33 S3 C3S 104.0(6) . . ?
O31 S3 C3S 98.5(8) . . ?
F32 C3S F31 111.7(11) . . ?
F32 C3S F33 110.7(10) . . ?
F31 C3S F33 101.6(10) . . ?
F32 C3S S3 111.0(9) . . ?
F31 C3S S3 112.4(9) . . ?
F33 C3S S3 109.1(9) . . ?
O43 S4 O42 116.5(8) . . ?
O43 S4 O41 116.3(7) . . ?
O42 S4 O41 112.9(8) . . ?
O43 S4 C4S 103.5(5) . . ?
O42 S4 C4S 104.8(7) . . ?
O41 S4 C4S 100.1(5) . . ?
F42 C4S F41 113.5(9) . . ?
F42 C4S F43 110.7(9) . . ?
F41 C4S F43 105.5(8) . . ?
F42 C4S S4 110.9(6) . . ?
F41 C4S S4 108.1(7) . . ?
F43 C4S S4 107.9(7) . . ?
O72 S7 O73 116.8(11) . . ?
O72 S7 O71 115.5(11) . . ?
O73 S7 O71 115.5(11) . . ?
O72 S7 C7S 104.1(10) . . ?
O73 S7 C7S 99.9(8) . . ?
O71 S7 C7S 101.5(9) . . ?
F72 C7S F73 112.0(12) . . ?
F72 C7S F71 110.7(11) . . ?
F73 C7S F71 100.7(10) . . ?
F72 C7S S7 111.9(9) . . ?
F73 C7S S7 110.1(9) . . ?
F71 C7S S7 110.9(9) . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N99 C99 C98 178.2(8) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N89 C89 C88 178.4(6) . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N79 C79 C78 177.9(10) . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N69 C69 C68 176.1(12) . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N59 C59 C58 178.5(6) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N49 C49 C48 170.3(11) . . ?

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
C55 N51 N52 N53 0.1(4) . . . . ?
C51 N51 N52 N53 -178.9(3) . . . . ?
N51 N52 N53 C54 0.1(4) . . . . ?
N51 N52 N53 Fe2 169.6(2) . . . . ?
N52 N51 C51 C52 -100.1(4) . . . . ?
C55 N51 C51 C52 81.1(5) . . . . ?
N51 C51 C52 C62 63.7(5) . . . . ?
N52 N53 C54 C55 -0.3(5) . . . . ?
Fe2 N53 C54 C55 -169.0(3) . . . . ?
N52 N51 C55 C54 -0.3(4) . . . . ?
C51 N51 C55 C54 178.6(4) . . . . ?
N52 N51 C55 C56 -176.0(4) . . . . ?
C51 N51 C55 C56 2.9(6) . . . . ?
N53 C54 C55 N51 0.3(4) . . . . ?
N53 C54 C55 C56 175.4(4) . . . . ?
N51 C55 C56 C57 -168.8(4) . . . . ?
C54 C55 C56 C57 16.9(7) . . . . ?
C15 N11 N12 N13 0.8(5) . . . . ?
C11 N11 N12 N13 -179.3(4) . . . . ?
N11 N12 N13 C14 -1.0(4) . . . . ?
N11 N12 N13 Fe2 -178.3(2) . . . . ?
N12 N11 C11 C12 99.8(5) . . . . ?
C15 N11 C11 C12 -80.3(5) . . . . ?
N11 C11 C12 C32 -70.4(5) . . . . ?
N12 N13 C14 C15 0.9(5) . . . . ?
Fe2 N13 C14 C15 177.9(3) . . . . ?
N12 N11 C15 C14 -0.3(5) . . . . ?
C11 N11 C15 C14 179.8(4) . . . . ?
N12 N11 C15 C16 178.3(4) . . . . ?
C11 N11 C15 C16 -1.6(8) . . . . ?
N13 C14 C15 N11 -0.3(5) . . . . ?
N13 C14 C15 C16 -178.7(5) . . . . ?
N11 C15 C16 C17 -169.8(5) . . . . ?
C14 C15 C16 C17 8.4(9) . . . . ?
C35 N31 N32 N33 0.6(5) . . . . ?
C31 N31 N32 N33 179.9(4) . . . . ?
N31 N32 N33 C34 -1.1(4) . . . . ?
N31 N32 N33 Fe1 179.0(2) . . . . ?
N32 N31 C31 C32 -99.8(4) . . . . ?
C35 N31 C31 C32 79.4(5) . . . . ?
N31 C31 C32 C12 69.2(5) . . . . ?
C11 C12 C32 C31 -179.1(3) . . . . ?
N32 N33 C34 C35 1.2(5) . . . . ?
Fe1 N33 C34 C35 -178.9(3) . . . . ?
N33 C34 C35 N31 -0.8(5) . . . . ?
N33 C34 C35 C36 179.9(6) . . . . ?
N32 N31 C35 C34 0.1(5) . . . . ?
C31 N31 C35 C34 -179.2(4) . . . . ?
N32 N31 C35 C36 179.6(5) . . . . ?
C31 N31 C35 C36 0.3(8) . . . . ?
C34 C35 C36 C37 -19.1(9) . . . . ?
N31 C35 C36 C37 161.6(5) . . . . ?
C45 N41 N42 N43 -0.8(4) . . . . ?
C41 N41 N42 N43 178.5(3) . . . . ?
N41 N42 N43 C44 1.3(4) . . . . ?
N41 N42 N43 Fe1 175.9(2) . . . . ?
N42 N41 C41 C42 -96.3(4) . . . . ?
C45 N41 C41 C42 82.9(5) . . . . ?
N41 C41 C42 C42 61.8(6) . . . 2_666 ?
N42 N43 C44 C45 -1.4(5) . . . . ?
Fe1 N43 C44 C45 -175.0(3) . . . . ?
N42 N41 C45 C44 0.0(5) . . . . ?
C41 N41 C45 C44 -179.2(4) . . . . ?
N42 N41 C45 C46 -176.2(4) . . . . ?
C41 N41 C45 C46 4.6(7) . . . . ?
N43 C44 C45 N41 0.8(5) . . . . ?
N43 C44 C45 C46 176.5(4) . . . . ?
N41 C45 C46 C47 -168.7(4) . . . . ?
C44 C45 C46 C47 16.3(7) . . . . ?
C5 N1 N2 N3 -0.5(4) . . . . ?
C1 N1 N2 N3 -172.3(3) . . . . ?
N1 N2 N3 C4 -0.1(4) . . . . ?
N1 N2 N3 Fe1 172.8(2) . . . . ?
N2 N1 C1 C2 70.0(5) . . . . ?
C5 N1 C1 C2 -100.3(5) . . . . ?
N1 C1 C2 C2 179.6(4) . . . 2_676 ?
N2 N3 C4 C5 0.6(5) . . . . ?
Fe1 N3 C4 C5 -171.5(3) . . . . ?
N3 C4 C5 N1 -0.8(5) . . . . ?
N3 C4 C5 C6 -178.7(5) . . . . ?
N2 N1 C5 C4 0.8(4) . . . . ?
C1 N1 C5 C4 171.6(4) . . . . ?
N2 N1 C5 C6 178.8(4) . . . . ?
C1 N1 C5 C6 -10.4(7) . . . . ?
C4 C5 C6 C7 105.3(6) . . . . ?
N1 C5 C6 C7 -72.1(6) . . . . ?
C65 N61 N62 N63 -0.2(4) . . . . ?
C61 N61 N62 N63 179.6(3) . . . . ?
N61 N62 N63 C64 0.3(4) . . . . ?
N61 N62 N63 Fe1 -173.0(2) . . . 1_545 ?
N62 N61 C61 C62 100.6(4) . . . . ?
C65 N61 C61 C62 -79.6(5) . . . . ?
C51 C52 C62 C61 178.5(3) . . . . ?
N61 C61 C62 C52 -62.9(5) . . . . ?
N62 N63 C64 C65 -0.3(5) . . . . ?
Fe1 N63 C64 C65 172.4(3) 1_545 . . . ?
N62 N61 C65 C64 0.0(4) . . . . ?
C61 N61 C65 C64 -179.8(4) . . . . ?
N62 N61 C65 C66 177.8(4) . . . . ?
C61 N61 C65 C66 -1.9(7) . . . . ?
N63 C64 C65 N61 0.2(4) . . . . ?
N63 C64 C65 C66 -177.4(4) . . . . ?
N61 C65 C66 C67 -176.4(4) . . . . ?
C64 C65 C66 C67 0.8(7) . . . . ?
O13 S1 C1S F12 59.1(4) . . . . ?
O12 S1 C1S F12 179.7(4) . . . . ?
O11 S1 C1S F12 -60.4(4) . . . . ?
O13 S1 C1S F13 -62.4(4) . . . . ?
O12 S1 C1S F13 58.2(4) . . . . ?
O11 S1 C1S F13 178.0(4) . . . . ?
O13 S1 C1S F11 177.3(4) . . . . ?
O12 S1 C1S F11 -62.1(4) . . . . ?
O11 S1 C1S F11 57.7(4) . . . . ?
O22 S2 C2S F22 -60.3(8) . . . . ?
O23 S2 C2S F22 63.8(8) . . . . ?
O21 S2 C2S F22 -179.0(7) . . . . ?
O22 S2 C2S F23 178.0(8) . . . . ?
O23 S2 C2S F23 -58.0(8) . . . . ?
O21 S2 C2S F23 59.2(8) . . . . ?
O22 S2 C2S F21 62.1(9) . . . . ?
O23 S2 C2S F21 -173.8(8) . . . . ?
O21 S2 C2S F21 -56.6(9) . . . . ?
O62 S6 C6S F62 -77.8(17) . . . . ?
O63 S6 C6S F62 46.2(18) . . . . ?
O61 S6 C6S F62 162.2(18) . . . . ?
O62 S6 C6S F61 160.5(17) . . . . ?
O63 S6 C6S F61 -75.5(18) . . . . ?
O61 S6 C6S F61 40.5(18) . . . . ?
O62 S6 C6S F63 45.5(18) . . . . ?
O63 S6 C6S F63 169.5(19) . . . . ?
O61 S6 C6S F63 -74.5(18) . . . . ?
O52 S5 C5S F52 61.3(17) . . . . ?
O53 S5 C5S F52 -65.5(17) . . . . ?
O51 S5 C5S F52 178.3(17) . . . . ?
O52 S5 C5S F51 -63.2(16) . . . . ?
O53 S5 C5S F51 170.1(16) . . . . ?
O51 S5 C5S F51 53.9(16) . . . . ?
O52 S5 C5S F53 -176.4(15) . . . . ?
O53 S5 C5S F53 56.8(15) . . . . ?
O51 S5 C5S F53 -59.4(15) . . . . ?
O32 S3 C3S F32 177.0(13) . . . . ?
O33 S3 C3S F32 53.1(12) . . . . ?
O31 S3 C3S F32 -63.1(13) . . . . ?
O32 S3 C3S F31 51.2(13) . . . . ?
O33 S3 C3S F31 -72.8(11) . . . . ?
O31 S3 C3S F31 171.1(12) . . . . ?
O32 S3 C3S F33 -60.8(12) . . . . ?
O33 S3 C3S F33 175.3(11) . . . . ?
O31 S3 C3S F33 59.1(12) . . . . ?
O43 S4 C4S F42 -63.0(11) . . . . ?
O42 S4 C4S F42 174.5(12) . . . . ?
O41 S4 C4S F42 57.4(10) . . . . ?
O43 S4 C4S F41 62.0(9) . . . . ?
O42 S4 C4S F41 -60.5(10) . . . . ?
O41 S4 C4S F41 -177.6(8) . . . . ?
O43 S4 C4S F43 175.6(9) . . . . ?
O42 S4 C4S F43 53.1(11) . . . . ?
O41 S4 C4S F43 -63.9(9) . . . . ?
O72 S7 C7S F72 -165.8(17) . . . . ?
O73 S7 C7S F72 73.2(18) . . . . ?
O71 S7 C7S F72 -45.6(19) . . . . ?
O72 S7 C7S F73 -40.6(17) . . . . ?
O73 S7 C7S F73 -161.6(17) . . . . ?
O71 S7 C7S F73 79.7(18) . . . . ?
O72 S7 C7S F71 70.0(17) . . . . ?
O73 S7 C7S F71 -51.0(17) . . . . ?
O71 S7 C7S F71 -169.8(18) . . . . ?

_refine_diff_density_max         1.531
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.103


# start Validation Reply Form
_vrf_PLAT910_4_rb18_pm30_8a_4_195k 
;
PROBLEM: Missing # of FCF Reflection(s) 
Below Theta(Min).         25 Note 
RESPONSE: Analysis of the diffraction pattern revealed 
that the reflections with the lowest values of the theta 
angle were eliminated by beamstop. 
;
_vrf_PLAT973_4_rb18_pm30_8a_4_195k 
;
PROBLEM: Check Calcd Positive Resid. Density 
on       Fe2       1.84 eA-3  
RESPONSE: It is connected with bad quality of the single 
crystals after the phase transition (some reflections are 
overlapping). 
;
# 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_9_rb18_pm30_4b_11_225k
_database_code_depnum_ccdc_archive 'CCDC 1905022'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia Katowice
Poland
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-05-14 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         
;
C84 H138 Fe3 N42, 6(C F3 O3 S), 12(C2 H3 N)
;
_chemical_formula_sum            'C114 H174 F18 Fe3 N54 O18 S6'
_chemical_formula_weight         3290.97

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.1229(15)
_cell_length_b                   18.3542(18)
_cell_length_c                   20.670(3)
_cell_angle_alpha                64.830(11)
_cell_angle_beta                 74.777(11)
_cell_angle_gamma                85.360(9)
_cell_volume                     4014.0(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    225(1)
_cell_measurement_reflns_used    2965
_cell_measurement_theta_min      3.3490
_cell_measurement_theta_max      23.4770

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             1716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.440
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93642
_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      225(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            17025
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.130
_diffrn_reflns_theta_max         24.558
_diffrn_reflns_theta_full        24.558
_diffrn_measured_fraction_theta_max 0.701
_diffrn_measured_fraction_theta_full 0.701
_diffrn_reflns_Laue_measured_fraction_max 0.701
_diffrn_reflns_Laue_measured_fraction_full 0.701
_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_point_group_measured_fraction_full 0.701
_reflns_number_total             9433
_reflns_number_gt                5854
_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, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1057P)²+3.4150P] 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         9433
_refine_ls_number_parameters     1108
_refine_ls_number_restraints     407
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2225
_refine_ls_wR_factor_gt          0.1787
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.006
_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 0.000000 0.500000 0.000000 0.0392(3) Uani 1 2 d S . P . .
Fe1 Fe 0.33495(7) 0.82226(4) 0.32600(4) 0.0406(3) Uani 1 1 d . . . . .
N51 N 0.0676(4) 0.2542(2) 0.0582(2) 0.0389(12) Uani 1 1 d . . . . .
N52 N 0.0357(4) 0.3178(3) 0.0734(3) 0.0424(12) Uani 1 1 d . . . . .
N53 N 0.0589(4) 0.3816(3) 0.0100(3) 0.0431(12) Uani 1 1 d . . . . .
C51 C 0.0491(5) 0.1736(3) 0.1188(3) 0.0458(15) Uani 1 1 d . . . . .
H51A H 0.020424 0.137223 0.102807 0.055 Uiso 1 1 calc R U . . .
H51B H -0.009926 0.175636 0.160636 0.055 Uiso 1 1 calc R U . . .
C52 C 0.1557(5) 0.1395(3) 0.1442(3) 0.0464(15) Uani 1 1 d . . . . .
H52A H 0.215168 0.138245 0.102206 0.056 Uiso 1 1 calc R U . . .
H52B H 0.138638 0.083915 0.181584 0.056 Uiso 1 1 calc R U . . .
C54 C 0.1042(5) 0.3582(3) -0.0451(3) 0.0431(15) Uani 1 1 d . . . . .
H54 H 0.128068 0.392523 -0.095632 0.052 Uiso 1 1 calc R U . . .
C55 C 0.1094(5) 0.2768(3) -0.0147(3) 0.0418(14) Uani 1 1 d . . . . .
C56 C 0.1462(6) 0.2183(3) -0.0485(3) 0.0521(17) Uani 1 1 d . . . . .
H56A H 0.195524 0.179023 -0.021027 0.063 Uiso 1 1 calc R U . . .
H56B H 0.078532 0.188963 -0.044015 0.063 Uiso 1 1 calc R U . . .
C57 C 0.2088(7) 0.2582(4) -0.1276(4) 0.073(2) Uani 1 1 d . . . . .
H57A H 0.162970 0.300381 -0.154259 0.109 Uiso 1 1 calc R U . . .
H57B H 0.223484 0.218782 -0.148289 0.109 Uiso 1 1 calc R U . . .
H57C H 0.280837 0.281426 -0.131791 0.109 Uiso 1 1 calc R U . . .
N11 N 0.2042(4) 0.5402(3) 0.1205(3) 0.0470(13) Uani 1 1 d . . . . .
N12 N 0.1534(4) 0.5625(3) 0.0640(3) 0.0478(13) Uani 1 1 d . . . . .
N13 N 0.0956(4) 0.4984(2) 0.0760(2) 0.0421(12) Uani 1 1 d . . . . .
C11 C 0.2754(6) 0.5985(4) 0.1232(4) 0.0571(18) Uani 1 1 d . . . . .
H11A H 0.301206 0.641612 0.073430 0.069 Uiso 1 1 calc R U . . .
H11B H 0.343424 0.571906 0.138647 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2145(6) 0.6357(3) 0.1756(4) 0.0532(17) Uani 1 1 d . . . . .
H12A H 0.180316 0.592529 0.223937 0.064 Uiso 1 1 calc R U . . .
H12B H 0.270744 0.665763 0.182162 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1096(5) 0.4376(3) 0.1382(3) 0.0460(15) Uani 1 1 d . . . . .
H14 H 0.076590 0.385531 0.158355 0.055 Uiso 1 1 calc R U . . .
C15 C 0.1783(6) 0.4622(3) 0.1678(4) 0.0525(17) Uani 1 1 d . . . . .
C16 C 0.2236(7) 0.4211(4) 0.2346(4) 0.076(2) Uani 1 1 d . . . . .
H16A H 0.306248 0.432405 0.220654 0.091 Uiso 1 1 calc R U . . .
H16B H 0.187936 0.443043 0.270622 0.091 Uiso 1 1 calc R U . . .
C17 C 0.2015(8) 0.3328(4) 0.2695(4) 0.087(3) Uani 1 1 d . . . . .
H17A H 0.120050 0.321318 0.281332 0.131 Uiso 1 1 calc R U . . .
H17B H 0.227686 0.309002 0.314370 0.131 Uiso 1 1 calc R U . . .
H17C H 0.242129 0.310147 0.235520 0.131 Uiso 1 1 calc R U . . .
N23 N -0.1477(5) 0.4433(3) 0.0941(3) 0.0494(13) Uani 1 1 d . . . . .
C23 C -0.2147(7) 0.4061(4) 0.1440(4) 0.0600(19) Uani 1 1 d . . . . .
C231 C -0.3014(8) 0.3587(5) 0.2105(5) 0.104(3) Uani 1 1 d . . . . .
H23A H -0.277376 0.303596 0.231628 0.157 Uiso 1 1 calc R U . . .
H23B H -0.373337 0.359299 0.198018 0.157 Uiso 1 1 calc R U . . .
H23C H -0.311302 0.381499 0.246156 0.157 Uiso 1 1 calc R U . . .
N24 N 0.4891(5) 0.8738(3) 0.2375(3) 0.0526(14) Uani 1 1 d . . . . .
C24 C 0.5646(7) 0.9076(4) 0.1932(4) 0.0608(19) Uani 1 1 d . . . . .
C241 C 0.6642(8) 0.9532(6) 0.1349(5) 0.109(3) Uani 1 1 d . . . . .
H24A H 0.679450 0.935513 0.095428 0.163 Uiso 1 1 calc R U . . .
H24B H 0.730284 0.944047 0.155171 0.163 Uiso 1 1 calc R U . . .
H24C H 0.648706 1.010185 0.115496 0.163 Uiso 1 1 calc R U . . .
N25 N 0.1789(5) 0.7743(3) 0.4170(3) 0.0502(14) Uani 1 1 d . . . . .
C25 C 0.1040(7) 0.7467(4) 0.4646(4) 0.0564(18) Uani 1 1 d . . . . .
C251 C 0.0040(7) 0.7105(6) 0.5255(5) 0.098(3) Uani 1 1 d . . . . .
H25A H 0.008226 0.721316 0.566810 0.147 Uiso 1 1 calc R U . . .
H25B H 0.001652 0.652780 0.540417 0.147 Uiso 1 1 calc R U . . .
H25C H -0.064572 0.733318 0.509815 0.147 Uiso 1 1 calc R U . . .
N31 N 0.1339(4) 0.7872(3) 0.2028(3) 0.0470(13) Uani 1 1 d . . . . .
N32 N 0.1825(4) 0.7646(3) 0.2593(3) 0.0449(12) Uani 1 1 d . . . . .
N33 N 0.2419(4) 0.8281(3) 0.2477(3) 0.0450(12) Uani 1 1 d . . . . .
C31 C 0.0615(6) 0.7298(3) 0.1992(4) 0.0549(17) Uani 1 1 d . . . . .
H31A H -0.005156 0.757577 0.182653 0.066 Uiso 1 1 calc R U . . .
H31B H 0.033612 0.687176 0.249018 0.066 Uiso 1 1 calc R U . . .
C32 C 0.1219(6) 0.6917(3) 0.1481(4) 0.0538(17) Uani 1 1 d . . . . .
H32A H 0.156123 0.734464 0.099452 0.065 Uiso 1 1 calc R U . . .
H32B H 0.065439 0.661455 0.141972 0.065 Uiso 1 1 calc R U . . .
C34 C 0.2307(6) 0.8889(3) 0.1847(3) 0.0496(16) Uani 1 1 d . . . . .
H34 H 0.265547 0.940450 0.164289 0.060 Uiso 1 1 calc R U . . .
C35 C 0.1618(6) 0.8649(3) 0.1549(3) 0.0529(17) Uani 1 1 d . . . . .
C36 C 0.1185(9) 0.9051(4) 0.0871(4) 0.090(3) Uani 1 1 d . . . . .
H36A H 0.161533 0.886691 0.049868 0.108 Uiso 1 1 calc R U . . .
H36B H 0.038025 0.888605 0.099284 0.108 Uiso 1 1 calc R U . . .
C37 C 0.1280(7) 0.9941(4) 0.0549(4) 0.079(2) Uani 1 1 d . . . . .
H37A H 0.078456 1.013346 0.089181 0.118 Uiso 1 1 calc R U . . .
H37B H 0.105326 1.016452 0.008785 0.118 Uiso 1 1 calc R U . . .
H37C H 0.206564 1.010964 0.045794 0.118 Uiso 1 1 calc R U . . .
N41 N 0.3908(4) 0.5752(3) 0.3928(3) 0.0478(13) Uani 1 1 d . . . . .
N42 N 0.3580(4) 0.6415(3) 0.4035(3) 0.0466(13) Uani 1 1 d . . . . .
N43 N 0.3831(4) 0.7013(3) 0.3376(3) 0.0441(12) Uani 1 1 d . . . . .
C41 C 0.3736(6) 0.4977(3) 0.4586(3) 0.0512(16) Uani 1 1 d . . . . .
H41A H 0.349684 0.456290 0.446487 0.061 Uiso 1 1 calc R U . . .
H41B H 0.311624 0.502469 0.497912 0.061 Uiso 1 1 calc R U . . .
C42 C 0.4797(6) 0.4710(3) 0.4870(4) 0.0527(16) Uani 1 1 d . . . . .
H42A H 0.541480 0.466124 0.447751 0.063 Uiso 1 1 calc R U . . .
H42B H 0.463982 0.417566 0.528400 0.063 Uiso 1 1 calc R U . . .
C44 C 0.4300(5) 0.6727(3) 0.2867(3) 0.0433(15) Uani 1 1 d . . . . .
H44 H 0.454665 0.704058 0.235492 0.052 Uiso 1 1 calc R U . . .
C45 C 0.4358(5) 0.5916(3) 0.3209(3) 0.0435(15) Uani 1 1 d . . . . .
C46 C 0.4726(6) 0.5277(4) 0.2947(4) 0.0584(18) Uani 1 1 d . . . . .
H46A H 0.519942 0.490097 0.325280 0.070 Uiso 1 1 calc R U . . .
H46B H 0.404974 0.497447 0.300431 0.070 Uiso 1 1 calc R U . . .
C47 C 0.5381(7) 0.5609(4) 0.2167(4) 0.079(2) Uani 1 1 d . . . . .
H47A H 0.495218 0.602834 0.186978 0.119 Uiso 1 1 calc R U . . .
H47B H 0.551285 0.518399 0.199763 0.119 Uiso 1 1 calc R U . . .
H47C H 0.610950 0.583452 0.212091 0.119 Uiso 1 1 calc R U . . .
N1 N 0.5107(4) 0.8505(3) 0.4656(3) 0.0436(12) Uani 1 1 d . . . . .
N2 N 0.4781(4) 0.8738(3) 0.4028(3) 0.0473(13) Uani 1 1 d . . . . .
N3 N 0.4217(4) 0.8111(3) 0.4094(3) 0.0436(12) Uani 1 1 d . . . . .
C1 C 0.5623(5) 0.9114(4) 0.4784(4) 0.0532(17) Uani 1 1 d . . . . .
H1A H 0.623722 0.941599 0.434975 0.064 Uiso 1 1 calc R U . . .
H1B H 0.595730 0.884656 0.520786 0.064 Uiso 1 1 calc R U . . .
C2 C 0.4735(5) 0.9684(3) 0.4932(4) 0.0480(15) Uani 1 1 d . . . . .
H2A H 0.411966 0.938087 0.536487 0.058 Uiso 1 1 calc R U . . .
H2B H 0.440275 0.995183 0.450725 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4201(5) 0.7510(3) 0.4746(3) 0.0442(15) Uani 1 1 d . . . . .
H4 H 0.385643 0.699807 0.491978 0.053 Uiso 1 1 calc R U . . .
C5 C 0.4749(5) 0.7737(3) 0.5128(3) 0.0447(15) Uani 1 1 d . . . . .
C6 C 0.4981(7) 0.7299(4) 0.5867(4) 0.068(2) Uani 1 1 d . . . . .
H6A H 0.447661 0.681515 0.614546 0.081 Uiso 1 1 calc R U . . .
H6B H 0.478442 0.764223 0.613394 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6187(8) 0.7053(5) 0.5853(5) 0.102(3) Uani 1 1 d . . . . .
H7A H 0.638573 0.669986 0.560200 0.153 Uiso 1 1 calc R U . . .
H7B H 0.626527 0.677045 0.635489 0.153 Uiso 1 1 calc R U . . .
H7C H 0.669342 0.752755 0.559225 0.153 Uiso 1 1 calc R U . . .
N61 N 0.2856(4) 0.0712(3) 0.2648(3) 0.0410(12) Uani 1 1 d . . . . .
N62 N 0.3157(4) 0.0064(3) 0.2511(3) 0.0424(12) Uani 1 1 d . . . . .
N63 N 0.2872(4) -0.0564(3) 0.3146(3) 0.0429(12) Uani 1 1 d . . . . .
C61 C 0.3075(5) 0.1517(3) 0.2038(3) 0.0475(15) Uani 1 1 d . . . . .
H61A H 0.366764 0.148569 0.162529 0.057 Uiso 1 1 calc R U . . .
H61B H 0.337049 0.187539 0.219946 0.057 Uiso 1 1 calc R U . . .
C62 C 0.2021(5) 0.1878(3) 0.1769(3) 0.0461(15) Uani 1 1 d . . . . .
H62A H 0.221175 0.243060 0.139205 0.055 Uiso 1 1 calc R U . . .
H62B H 0.142258 0.190131 0.218267 0.055 Uiso 1 1 calc R U . . .
C64 C 0.2399(5) -0.0315(3) 0.3684(3) 0.0446(15) Uani 1 1 d . . . . .
H64 H 0.212624 -0.064989 0.418890 0.053 Uiso 1 1 calc R U . . .
C65 C 0.2383(5) 0.0509(3) 0.3367(3) 0.0425(14) Uani 1 1 d . . . . .
C66 C 0.2005(6) 0.1106(4) 0.3688(4) 0.0560(17) Uani 1 1 d . . . . .
H66A H 0.264886 0.147792 0.355098 0.067 Uiso 1 1 calc R U . . .
H66B H 0.139553 0.142179 0.347502 0.067 Uiso 1 1 calc R U . . .
C67 C 0.1581(7) 0.0720(4) 0.4506(4) 0.073(2) Uani 1 1 d . . . . .
H67A H 0.092001 0.037156 0.464436 0.110 Uiso 1 1 calc R U . . .
H67B H 0.136643 0.113340 0.468724 0.110 Uiso 1 1 calc R U . . .
H67C H 0.217962 0.040486 0.472020 0.110 Uiso 1 1 calc R U . . .
S1 S 0.85247(16) 0.11500(11) 0.32205(10) 0.0619(5) Uani 1 1 d D . . . .
C1S C 0.8533(6) 0.1761(4) 0.3702(4) 0.079(2) Uani 1 1 d D . . . .
O11 O 0.8155(5) 0.1692(3) 0.2576(3) 0.0910(17) Uani 1 1 d D . . . .
O12 O 0.7730(4) 0.0499(3) 0.3726(3) 0.0826(15) Uani 1 1 d D . . . .
O13 O 0.9684(4) 0.0932(3) 0.3086(3) 0.0771(14) Uani 1 1 d D . . . .
F11 F 0.7504(5) 0.2058(4) 0.3844(3) 0.131(2) Uani 1 1 d D . . . .
F12 F 0.9214(5) 0.2391(3) 0.3314(3) 0.125(2) Uani 1 1 d D . . . .
F13 F 0.8805(5) 0.1360(3) 0.4338(3) 0.126(2) Uani 1 1 d D . . . .
S2 S 0.5079(6) 0.7824(4) 0.0200(6) 0.074(3) Uani 0.522(13) 1 d D . P A 1
C2S C 0.5121(10) 0.8856(6) 0.0048(7) 0.083(5) Uani 0.522(13) 1 d D . P A 1
O21 O 0.4552(13) 0.7414(8) 0.0984(7) 0.147(7) Uani 0.522(13) 1 d D . P A 1
O22 O 0.4379(16) 0.7805(12) -0.0249(12) 0.210(12) Uani 0.522(13) 1 d D . P A 1
O23 O 0.6254(9) 0.7658(8) 0.0022(9) 0.088(5) Uani 0.522(13) 1 d D . P A 1
F21 F 0.4055(13) 0.9088(11) 0.0220(11) 0.164(11) Uani 0.522(13) 1 d D . P A 1
F22 F 0.5559(16) 0.9328(6) -0.0627(7) 0.130(7) Uani 0.522(13) 1 d D . P A 1
F23 F 0.5657(18) 0.8893(10) 0.0510(11) 0.207(10) Uani 0.522(13) 1 d D . P A 1
S6 S 0.5094(15) 0.8044(9) -0.0122(8) 0.081(7) Uani 0.214(9) 1 d D . P B 2
C6S C 0.518(2) 0.8695(12) 0.0303(11) 0.083(5) Uani 0.214(9) 1 d D . P B 2
O61 O 0.430(2) 0.7408(13) 0.0448(13) 0.094(11) Uiso 0.214(9) 1 d D . P B 2
O62 O 0.4698(18) 0.8509(14) -0.0761(9) 0.056(7) Uiso 0.214(9) 1 d D . P B 2
O63 O 0.6228(17) 0.7766(15) -0.0240(14) 0.048(9) Uiso 0.214(9) 1 d D . P B 2
F61 F 0.531(2) 0.8249(19) 0.0985(11) 0.116(9) Uiso 0.214(9) 1 d D . P B 2
F62 F 0.608(3) 0.9164(18) -0.0001(19) 0.116(9) Uiso 0.214(9) 1 d D . P B 2
F63 F 0.423(3) 0.908(2) 0.040(2) 0.105(18) Uiso 0.214(9) 1 d D . P B 2
S5 S 0.4996(15) 0.7877(7) 0.0391(8) 0.126(10) Uani 0.264(10) 1 d D . P C 3
C5S C 0.5024(17) 0.8933(8) -0.0191(10) 0.083(5) Uani 0.264(10) 1 d D . P C 3
O51 O 0.3814(17) 0.7667(15) 0.0496(18) 0.153(15) Uiso 0.264(10) 1 d D . P C 3
O52 O 0.525(3) 0.7831(18) 0.1040(11) 0.161(16) Uiso 0.264(10) 1 d D . P C 3
O53 O 0.579(2) 0.7585(12) -0.0071(13) 0.068(8) Uiso 0.264(10) 1 d D . P C 3
F51 F 0.421(3) 0.9275(14) 0.0154(16) 0.13(2) Uani 0.264(10) 1 d D . P C 3
F52 F 0.595(2) 0.9317(13) -0.0327(15) 0.113(12) Uani 0.264(10) 1 d D . P C 3
F53 F 0.475(2) 0.9034(14) -0.0798(10) 0.135(10) Uani 0.264(10) 1 d D . P C 3
S3 S 0.1710(6) 0.4759(4) 0.6593(4) 0.067(2) Uani 0.351(6) 1 d D . P D 4
C3S C 0.1692(12) 0.5493(7) 0.6947(7) 0.083(5) Uani 0.351(6) 1 d D . P D 4
O31 O 0.086(2) 0.4164(13) 0.7169(11) 0.234(16) Uiso 0.351(6) 1 d D . P D 4
O32 O 0.2850(15) 0.4474(18) 0.6547(16) 0.234(16) Uiso 0.351(6) 1 d D . P D 4
O33 O 0.1386(12) 0.5159(8) 0.5921(6) 0.062(4) Uiso 0.351(6) 1 d D . P D 4
F31 F 0.2541(15) 0.6040(10) 0.6520(11) 0.144(8) Uiso 0.351(6) 1 d D . P D 4
F32 F 0.0822(12) 0.5923(8) 0.7007(8) 0.076(4) Uiso 0.351(6) 1 d D . P D 4
F33 F 0.1973(15) 0.5167(9) 0.7587(7) 0.122(6) Uiso 0.351(6) 1 d D . P D 4
S4 S 0.2170(5) 0.5208(4) 0.6378(3) 0.0652(18) Uani 0.411(6) 1 d D . P E 5
C4S C 0.1023(9) 0.5127(8) 0.7149(5) 0.083(5) Uani 0.411(6) 1 d D . P E 5
O41 O 0.2955(12) 0.5796(8) 0.6343(9) 0.110(6) Uiso 0.411(6) 1 d D . P E 5
O42 O 0.2669(13) 0.4436(7) 0.6580(8) 0.063(6) Uiso 0.411(6) 1 d D . P E 5
O43 O 0.1668(13) 0.5494(11) 0.5775(6) 0.095(6) Uiso 0.411(6) 1 d D . P E 5
F41 F 0.0280(10) 0.4539(7) 0.7303(7) 0.124(5) Uiso 0.411(6) 1 d D . P E 5
F42 F 0.0347(11) 0.5714(8) 0.7033(8) 0.123(6) Uiso 0.411(6) 1 d D . P E 5
F43 F 0.1354(11) 0.4925(8) 0.7759(5) 0.096(4) Uiso 0.411(6) 1 d D . P E 5
S7 S 0.1843(10) 0.4689(6) 0.7029(5) 0.104(5) Uani 0.237(6) 1 d D . P F 6
C7S C 0.1572(14) 0.5696(8) 0.6449(8) 0.083(5) Uani 0.237(6) 1 d D . P F 6
O71 O 0.184(2) 0.4697(13) 0.7722(8) 0.088(6) Uiso 0.237(6) 1 d D . P F 6
O72 O 0.2928(14) 0.4525(13) 0.6646(12) 0.082(12) Uani 0.237(6) 1 d D . P F 6
O73 O 0.0882(16) 0.4263(11) 0.7060(12) 0.088(6) Uiso 0.237(6) 1 d D . P F 6
F71 F 0.135(2) 0.5705(14) 0.5841(10) 0.142(13) Uiso 0.237(6) 1 d D . P F 6
F72 F 0.0690(16) 0.6021(11) 0.6696(12) 0.098(8) Uiso 0.237(6) 1 d D . P F 6
F73 F 0.2488(16) 0.6170(10) 0.6173(12) 0.101(8) Uiso 0.237(6) 1 d D . P F 6
N99 N 0.8308(8) 0.1343(6) 0.0624(5) 0.121(3) Uani 1 1 d . . . . .
C98 C 0.7441(9) 0.2503(5) 0.0908(5) 0.108(3) Uani 1 1 d . . . . .
H98A H 0.665705 0.256117 0.086629 0.161 Uiso 1 1 calc R U . . .
H98B H 0.788141 0.299561 0.056188 0.161 Uiso 1 1 calc R U . . .
H98C H 0.745443 0.239829 0.140694 0.161 Uiso 1 1 calc R U . . .
C99 C 0.7926(9) 0.1849(6) 0.0744(5) 0.085(3) Uani 1 1 d . . . . .
N89 N 0.4932(7) 0.1638(6) 0.3096(5) 0.116(3) Uani 1 1 d . . . . .
C88 C 0.5938(7) 0.0631(5) 0.2599(5) 0.093(3) Uani 1 1 d . . . . .
H88A H 0.606862 0.087041 0.206597 0.139 Uiso 1 1 calc R U . . .
H88B H 0.545902 0.014539 0.281171 0.139 Uiso 1 1 calc R U . . .
H88C H 0.666519 0.049659 0.272836 0.139 Uiso 1 1 calc R U . . .
C89 C 0.5378(7) 0.1193(6) 0.2883(5) 0.078(2) Uani 1 1 d . . . . .
N79 N 0.8282(13) 0.7145(8) 0.4137(7) 0.220(7) Uani 1 1 d . . . . .
C78 C 0.6929(8) 0.7320(5) 0.3336(5) 0.100(3) Uani 1 1 d . . . . .
H78A H 0.688789 0.683548 0.326299 0.149 Uiso 1 1 calc R U . . .
H78B H 0.719723 0.777153 0.286029 0.149 Uiso 1 1 calc R U . . .
H78C H 0.617651 0.742604 0.358132 0.149 Uiso 1 1 calc R U . . .
C79 C 0.7686(12) 0.7215(7) 0.3770(7) 0.128(4) Uani 1 1 d . . . . .
N69 N 0.8700(13) 0.9063(11) 0.2278(8) 0.244(9) Uani 1 1 d . U . . .
C68 C 0.9677(10) 0.9074(7) 0.3253(8) 0.145(5) Uani 1 1 d . . . . .
H68A H 1.041929 0.883707 0.318301 0.218 Uiso 1 1 calc R U . . .
H68B H 0.920842 0.875078 0.374299 0.218 Uiso 1 1 calc R U . . .
H68C H 0.977479 0.961654 0.320172 0.218 Uiso 1 1 calc R U . . .
C69 C 0.9130(11) 0.9097(9) 0.2711(9) 0.155(6) Uani 1 1 d . . . . .
N59 N 0.1682(6) 0.4675(5) 0.3860(4) 0.094(2) Uani 1 1 d . . . . .
C58 C 0.0753(8) 0.5842(5) 0.4141(5) 0.093(3) Uani 1 1 d . . . . .
H58A H 0.082510 0.577043 0.462016 0.140 Uiso 1 1 calc R U . . .
H58B H -0.005028 0.584912 0.414590 0.140 Uiso 1 1 calc R U . . .
H58C H 0.112988 0.634671 0.376512 0.140 Uiso 1 1 calc R U . . .
C59 C 0.1274(7) 0.5192(5) 0.3980(4) 0.071(2) Uani 1 1 d . . . . .
C48 C 0.6324(8) 0.5829(6) 1.0006(6) 0.113(3) Uani 1 1 d . . . . .
H48A H 0.601902 0.533216 1.043080 0.169 Uiso 1 1 calc R U . . .
H48B H 0.619158 0.627380 1.014992 0.169 Uiso 1 1 calc R U . . .
H48C H 0.713935 0.578657 0.982541 0.169 Uiso 1 1 calc R U . . .
N49 N 0.5166(16) 0.5882(11) 0.9006(10) 0.246(8) Uiso 1 1 d . . . . .
C49 C 0.5735(13) 0.5975(7) 0.9404(11) 0.173(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 N13 2.173(4) . ?
Fe2 N13 2.173(4) 2_565 ?
Fe2 N53 2.173(4) 2_565 ?
Fe2 N53 2.173(4) . ?
Fe2 N23 2.196(6) 2_565 ?
Fe2 N23 2.196(6) . ?
Fe1 N33 2.168(5) . ?
Fe1 N3 2.176(5) . ?
Fe1 N43 2.176(4) . ?
Fe1 N24 2.180(7) . ?
Fe1 N63 2.183(4) 1_565 ?
Fe1 N25 2.210(7) . ?
N51 N52 1.336(6) . ?
N51 C55 1.342(7) . ?
N51 C51 1.461(7) . ?
N52 N53 1.313(6) . ?
N53 C54 1.352(7) . ?
C51 C52 1.512(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 C62 1.531(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C54 C55 1.356(7) . ?
C54 H54 0.9400 . ?
C55 C56 1.495(8) . ?
C56 C57 1.485(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
N11 C15 1.352(7) . ?
N11 N12 1.357(6) . ?
N11 C11 1.456(7) . ?
N12 N13 1.316(6) . ?
N13 C14 1.337(7) . ?
C11 C12 1.520(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C32 1.514(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C14 C15 1.354(8) . ?
C14 H14 0.9400 . ?
C15 C16 1.492(8) . ?
C16 C17 1.482(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
N23 C23 1.114(8) . ?
C23 C231 1.457(11) . ?
C231 H23A 0.9700 . ?
C231 H23B 0.9700 . ?
C231 H23C 0.9700 . ?
N24 C24 1.109(8) . ?
C24 C241 1.467(11) . ?
C241 H24A 0.9700 . ?
C241 H24B 0.9700 . ?
C241 H24C 0.9700 . ?
N25 C25 1.109(8) . ?
C25 C251 1.454(11) . ?
C251 H25A 0.9700 . ?
C251 H25B 0.9700 . ?
C251 H25C 0.9700 . ?
N31 N32 1.340(6) . ?
N31 C35 1.353(7) . ?
N31 C31 1.461(7) . ?
N32 N33 1.318(6) . ?
N33 C34 1.338(7) . ?
C31 C32 1.511(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C34 C35 1.354(8) . ?
C34 H34 0.9400 . ?
C35 C36 1.493(8) . ?
C36 C37 1.480(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
N41 N42 1.339(6) . ?
N41 C45 1.348(8) . ?
N41 C41 1.473(7) . ?
N42 N43 1.311(6) . ?
N43 C44 1.347(7) . ?
C41 C42 1.513(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C42 1.540(11) 2_666 ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C44 C45 1.356(8) . ?
C44 H44 0.9400 . ?
C45 C46 1.483(8) . ?
C46 C47 1.473(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
N1 N2 1.339(6) . ?
N1 C5 1.354(7) . ?
N1 C1 1.470(7) . ?
N2 N3 1.326(6) . ?
N3 C4 1.326(7) . ?
C1 C2 1.505(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C2 1.527(11) 2_676 ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C4 C5 1.356(8) . ?
C4 H4 0.9400 . ?
C5 C6 1.485(8) . ?
C6 C7 1.491(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
N61 C65 1.338(7) . ?
N61 N62 1.338(6) . ?
N61 C61 1.464(7) . ?
N62 N63 1.307(6) . ?
N63 C64 1.353(7) . ?
C61 C62 1.518(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C64 C65 1.369(7) . ?
C64 H64 0.9400 . ?
C65 C66 1.494(8) . ?
C66 C67 1.486(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
S1 O13 1.419(4) . ?
S1 O12 1.430(5) . ?
S1 O11 1.442(5) . ?
S1 C1S 1.790(7) . ?
C1S F12 1.295(7) . ?
C1S F13 1.320(7) . ?
C1S F11 1.332(7) . ?
S2 O23 1.417(7) . ?
S2 O22 1.424(8) . ?
S2 O21 1.449(9) . ?
S2 C2S 1.785(9) . ?
C2S F22 1.279(9) . ?
C2S F23 1.315(10) . ?
C2S F21 1.332(9) . ?
S6 O62 1.419(9) . ?
S6 O63 1.423(8) . ?
S6 O61 1.447(9) . ?
S6 C6S 1.780(10) . ?
C6S F62 1.283(10) . ?
C6S F63 1.312(10) . ?
C6S F61 1.339(10) . ?
S5 O53 1.414(8) . ?
S5 O52 1.421(9) . ?
S5 O51 1.451(9) . ?
S5 C5S 1.793(10) . ?
C5S F52 1.277(10) . ?
C5S F53 1.313(10) . ?
C5S F51 1.335(10) . ?
S3 O33 1.412(8) . ?
S3 O32 1.432(9) . ?
S3 O31 1.449(9) . ?
S3 C3S 1.784(9) . ?
C3S F32 1.277(10) . ?
C3S F33 1.324(10) . ?
C3S F31 1.335(10) . ?
S4 O43 1.411(8) . ?
S4 O42 1.428(8) . ?
S4 O41 1.460(9) . ?
S4 C4S 1.779(9) . ?
C4S F42 1.277(10) . ?
C4S F43 1.315(9) . ?
C4S F41 1.338(10) . ?
S7 O73 1.428(8) . ?
S7 O72 1.429(9) . ?
S7 O71 1.436(9) . ?
S7 C7S 1.785(10) . ?
C7S F72 1.278(10) . ?
C7S F73 1.311(10) . ?
C7S F71 1.347(10) . ?
N99 C99 1.098(11) . ?
C98 C99 1.425(13) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 H98C 0.9700 . ?
N89 C89 1.124(10) . ?
C88 C89 1.436(12) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
N79 C79 1.142(14) . ?
C78 C79 1.392(14) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
N69 C69 1.17(2) . ?
C68 C69 1.429(18) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
N59 C59 1.126(10) . ?
C58 C59 1.427(12) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C48 C49 1.51(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
N49 C49 1.27(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N13 Fe2 N13 180.0 . 2_565 ?
N13 Fe2 N53 88.96(16) . 2_565 ?
N13 Fe2 N53 91.04(16) 2_565 2_565 ?
N13 Fe2 N53 91.04(16) . . ?
N13 Fe2 N53 88.96(16) 2_565 . ?
N53 Fe2 N53 180.0 2_565 . ?
N13 Fe2 N23 90.61(18) . 2_565 ?
N13 Fe2 N23 89.39(18) 2_565 2_565 ?
N53 Fe2 N23 89.80(18) 2_565 2_565 ?
N53 Fe2 N23 90.20(18) . 2_565 ?
N13 Fe2 N23 89.39(18) . . ?
N13 Fe2 N23 90.61(18) 2_565 . ?
N53 Fe2 N23 90.20(18) 2_565 . ?
N53 Fe2 N23 89.80(18) . . ?
N23 Fe2 N23 180.0 2_565 . ?
N33 Fe1 N3 176.79(18) . . ?
N33 Fe1 N43 88.23(16) . . ?
N3 Fe1 N43 90.41(16) . . ?
N33 Fe1 N24 91.24(19) . . ?
N3 Fe1 N24 91.70(19) . . ?
N43 Fe1 N24 90.94(19) . . ?
N33 Fe1 N63 92.00(16) . 1_565 ?
N3 Fe1 N63 89.36(16) . 1_565 ?
N43 Fe1 N63 179.76(17) . 1_565 ?
N24 Fe1 N63 88.99(18) . 1_565 ?
N33 Fe1 N25 90.03(19) . . ?
N3 Fe1 N25 87.09(18) . . ?
N43 Fe1 N25 91.17(18) . . ?
N24 Fe1 N25 177.58(17) . . ?
N63 Fe1 N25 88.91(18) 1_565 . ?
N52 N51 C55 111.2(4) . . ?
N52 N51 C51 118.9(5) . . ?
C55 N51 C51 129.9(4) . . ?
N53 N52 N51 106.5(4) . . ?
N52 N53 C54 109.2(4) . . ?
N52 N53 Fe2 122.0(4) . . ?
C54 N53 Fe2 127.8(4) . . ?
N51 C51 C52 113.5(5) . . ?
N51 C51 H51A 108.9 . . ?
C52 C51 H51A 108.9 . . ?
N51 C51 H51B 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C51 C52 C62 113.3(5) . . ?
C51 C52 H52A 108.9 . . ?
C62 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
C62 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
N53 C54 C55 108.2(5) . . ?
N53 C54 H54 125.9 . . ?
C55 C54 H54 125.9 . . ?
N51 C55 C54 104.8(5) . . ?
N51 C55 C56 123.2(5) . . ?
C54 C55 C56 131.9(6) . . ?
C57 C56 C55 112.6(5) . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C15 N11 N12 110.8(4) . . ?
C15 N11 C11 129.4(5) . . ?
N12 N11 C11 119.8(5) . . ?
N13 N12 N11 106.3(4) . . ?
N12 N13 C14 109.0(4) . . ?
N12 N13 Fe2 121.6(3) . . ?
C14 N13 Fe2 129.4(4) . . ?
N11 C11 C12 113.5(5) . . ?
N11 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N11 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C32 C12 C11 112.8(5) . . ?
C32 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C32 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N13 C14 C15 110.1(5) . . ?
N13 C14 H14 125.0 . . ?
C15 C14 H14 125.0 . . ?
N11 C15 C14 103.9(5) . . ?
N11 C15 C16 122.6(5) . . ?
C14 C15 C16 133.6(6) . . ?
C17 C16 C15 112.2(6) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 N23 Fe2 171.2(5) . . ?
N23 C23 C231 178.3(8) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C24 N24 Fe1 172.4(5) . . ?
N24 C24 C241 179.3(8) . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C25 N25 Fe1 176.1(5) . . ?
N25 C25 C251 178.4(8) . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
N32 N31 C35 111.3(5) . . ?
N32 N31 C31 120.0(5) . . ?
C35 N31 C31 128.7(5) . . ?
N33 N32 N31 106.3(4) . . ?
N32 N33 C34 108.9(4) . . ?
N32 N33 Fe1 120.4(3) . . ?
C34 N33 Fe1 130.7(4) . . ?
N31 C31 C32 113.6(5) . . ?
N31 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N31 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C12 113.3(5) . . ?
C31 C32 H32A 108.9 . . ?
C12 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C12 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N33 C34 C35 109.7(5) . . ?
N33 C34 H34 125.1 . . ?
C35 C34 H34 125.1 . . ?
N31 C35 C34 103.7(5) . . ?
N31 C35 C36 122.1(6) . . ?
C34 C35 C36 134.2(6) . . ?
C37 C36 C35 113.5(6) . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N42 N41 C45 112.4(4) . . ?
N42 N41 C41 117.4(5) . . ?
C45 N41 C41 130.2(5) . . ?
N43 N42 N41 105.5(5) . . ?
N42 N43 C44 109.6(4) . . ?
N42 N43 Fe1 119.0(4) . . ?
C44 N43 Fe1 131.3(4) . . ?
N41 C41 C42 113.1(5) . . ?
N41 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
N41 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 C42 113.5(6) . 2_666 ?
C41 C42 H42A 108.9 . . ?
C42 C42 H42A 108.9 2_666 . ?
C41 C42 H42B 108.9 . . ?
C42 C42 H42B 108.9 2_666 . ?
H42A C42 H42B 107.7 . . ?
N43 C44 C45 109.2(5) . . ?
N43 C44 H44 125.4 . . ?
C45 C44 H44 125.4 . . ?
N41 C45 C44 103.3(5) . . ?
N41 C45 C46 122.6(5) . . ?
C44 C45 C46 134.0(6) . . ?
C47 C46 C45 112.1(5) . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N2 N1 C5 111.5(4) . . ?
N2 N1 C1 118.4(5) . . ?
C5 N1 C1 129.4(5) . . ?
N3 N2 N1 106.1(4) . . ?
N2 N3 C4 108.7(4) . . ?
N2 N3 Fe1 120.5(3) . . ?
C4 N3 Fe1 130.5(4) . . ?
N1 C1 C2 110.4(5) . . ?
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 C2 110.6(6) . 2_676 ?
C1 C2 H2A 109.5 . . ?
C2 C2 H2A 109.5 2_676 . ?
C1 C2 H2B 109.5 . . ?
C2 C2 H2B 109.5 2_676 . ?
H2A C2 H2B 108.1 . . ?
N3 C4 C5 110.6(5) . . ?
N3 C4 H4 124.7 . . ?
C5 C4 H4 124.7 . . ?
N1 C5 C4 103.1(5) . . ?
N1 C5 C6 124.8(5) . . ?
C4 C5 C6 132.1(6) . . ?
C5 C6 C7 114.7(7) . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C65 N61 N62 111.7(4) . . ?
C65 N61 C61 128.8(5) . . ?
N62 N61 C61 119.5(5) . . ?
N63 N62 N61 106.6(4) . . ?
N62 N63 C64 109.2(4) . . ?
N62 N63 Fe1 121.8(4) . 1_545 ?
C64 N63 Fe1 128.5(4) . 1_545 ?
N61 C61 C62 113.4(5) . . ?
N61 C61 H61A 108.9 . . ?
C62 C61 H61A 108.9 . . ?
N61 C61 H61B 108.9 . . ?
C62 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C61 C62 C52 112.7(5) . . ?
C61 C62 H62A 109.1 . . ?
C52 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
C52 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
N63 C64 C65 108.4(5) . . ?
N63 C64 H64 125.8 . . ?
C65 C64 H64 125.8 . . ?
N61 C65 C64 104.1(5) . . ?
N61 C65 C66 123.8(5) . . ?
C64 C65 C66 132.1(6) . . ?
C67 C66 C65 112.8(5) . . ?
C67 C66 H66A 109.0 . . ?
C65 C66 H66A 109.0 . . ?
C67 C66 H66B 109.0 . . ?
C65 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O13 S1 O12 114.8(3) . . ?
O13 S1 O11 115.5(3) . . ?
O12 S1 O11 114.3(3) . . ?
O13 S1 C1S 101.8(3) . . ?
O12 S1 C1S 104.8(3) . . ?
O11 S1 C1S 103.2(3) . . ?
F12 C1S F13 108.4(7) . . ?
F12 C1S F11 104.5(6) . . ?
F13 C1S F11 107.6(6) . . ?
F12 C1S S1 112.9(5) . . ?
F13 C1S S1 112.9(5) . . ?
F11 C1S S1 110.2(5) . . ?
O23 S2 O22 119.0(10) . . ?
O23 S2 O21 112.1(9) . . ?
O22 S2 O21 113.2(9) . . ?
O23 S2 C2S 102.6(6) . . ?
O22 S2 C2S 104.5(8) . . ?
O21 S2 C2S 103.2(7) . . ?
F22 C2S F23 113.6(12) . . ?
F22 C2S F21 106.5(10) . . ?
F23 C2S F21 107.8(11) . . ?
F22 C2S S2 112.9(8) . . ?
F23 C2S S2 106.9(8) . . ?
F21 C2S S2 109.0(10) . . ?
O62 S6 O63 116.6(11) . . ?
O62 S6 O61 114.3(11) . . ?
O63 S6 O61 111.4(11) . . ?
O62 S6 C6S 106.8(9) . . ?
O63 S6 C6S 102.6(9) . . ?
O61 S6 C6S 103.3(10) . . ?
F62 C6S F63 112.8(14) . . ?
F62 C6S F61 102.5(13) . . ?
F63 C6S F61 105.1(13) . . ?
F62 C6S S6 114.4(11) . . ?
F63 C6S S6 112.2(11) . . ?
F61 C6S S6 108.8(11) . . ?
O53 S5 O52 118.8(12) . . ?
O53 S5 O51 113.9(11) . . ?
O52 S5 O51 113.9(12) . . ?
O53 S5 C5S 102.1(9) . . ?
O52 S5 C5S 104.8(10) . . ?
O51 S5 C5S 100.0(9) . . ?
F52 C5S F53 112.1(13) . . ?
F52 C5S F51 104.9(12) . . ?
F53 C5S F51 106.7(13) . . ?
F52 C5S S5 115.1(11) . . ?
F53 C5S S5 109.1(10) . . ?
F51 C5S S5 108.4(10) . . ?
O33 S3 O32 116.8(11) . . ?
O33 S3 O31 113.4(11) . . ?
O32 S3 O31 112.8(11) . . ?
O33 S3 C3S 106.1(7) . . ?
O32 S3 C3S 103.6(10) . . ?
O31 S3 C3S 102.2(10) . . ?
F32 C3S F33 108.6(11) . . ?
F32 C3S F31 103.1(11) . . ?
F33 C3S F31 102.2(11) . . ?
F32 C3S S3 120.9(9) . . ?
F33 C3S S3 110.4(9) . . ?
F31 C3S S3 109.7(10) . . ?
O43 S4 O42 118.3(9) . . ?
O43 S4 O41 113.6(9) . . ?
O42 S4 O41 110.0(9) . . ?
O43 S4 C4S 104.7(7) . . ?
O42 S4 C4S 105.9(7) . . ?
O41 S4 C4S 102.7(7) . . ?
F42 C4S F43 112.9(11) . . ?
F42 C4S F41 98.8(10) . . ?
F43 C4S F41 105.2(10) . . ?
F42 C4S S4 115.4(9) . . ?
F43 C4S S4 113.1(8) . . ?
F41 C4S S4 109.9(9) . . ?
O73 S7 O72 115.6(11) . . ?
O73 S7 O71 113.8(11) . . ?
O72 S7 O71 114.1(11) . . ?
O73 S7 C7S 100.9(8) . . ?
O72 S7 C7S 104.7(9) . . ?
O71 S7 C7S 105.7(9) . . ?
F72 C7S F73 112.0(13) . . ?
F72 C7S F71 101.9(12) . . ?
F73 C7S F71 102.6(12) . . ?
F72 C7S S7 117.6(10) . . ?
F73 C7S S7 112.1(10) . . ?
F71 C7S S7 109.0(11) . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N99 C99 C98 179.1(11) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N89 C89 C88 178.9(10) . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N79 C79 C78 177.6(16) . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N69 C69 C68 175.4(19) . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N59 C59 C58 179.3(10) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N49 C49 C48 163.4(15) . . ?

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
C55 N51 N52 N53 -1.0(6) . . . . ?
C51 N51 N52 N53 -178.5(5) . . . . ?
N51 N52 N53 C54 0.6(6) . . . . ?
N51 N52 N53 Fe2 170.1(3) . . . . ?
N52 N51 C51 C52 -100.8(6) . . . . ?
C55 N51 C51 C52 82.3(7) . . . . ?
N51 C51 C52 C62 63.7(7) . . . . ?
N52 N53 C54 C55 0.0(7) . . . . ?
Fe2 N53 C54 C55 -168.8(4) . . . . ?
N52 N51 C55 C54 1.0(6) . . . . ?
C51 N51 C55 C54 178.1(5) . . . . ?
N52 N51 C55 C56 -176.7(5) . . . . ?
C51 N51 C55 C56 0.4(9) . . . . ?
N53 C54 C55 N51 -0.6(6) . . . . ?
N53 C54 C55 C56 176.8(6) . . . . ?
N51 C55 C56 C57 -169.3(6) . . . . ?
C54 C55 C56 C57 13.7(10) . . . . ?
C15 N11 N12 N13 0.1(7) . . . . ?
C11 N11 N12 N13 179.9(5) . . . . ?
N11 N12 N13 C14 0.0(7) . . . . ?
N11 N12 N13 Fe2 -178.7(3) . . . . ?
C15 N11 C11 C12 -80.3(8) . . . . ?
N12 N11 C11 C12 99.9(7) . . . . ?
N11 C11 C12 C32 -69.7(7) . . . . ?
N12 N13 C14 C15 -0.1(7) . . . . ?
Fe2 N13 C14 C15 178.5(4) . . . . ?
N12 N11 C15 C14 -0.1(7) . . . . ?
C11 N11 C15 C14 -180.0(6) . . . . ?
N12 N11 C15 C16 179.2(6) . . . . ?
C11 N11 C15 C16 -0.6(11) . . . . ?
N13 C14 C15 N11 0.1(7) . . . . ?
N13 C14 C15 C16 -179.1(8) . . . . ?
N11 C15 C16 C17 -169.1(7) . . . . ?
C14 C15 C16 C17 10.0(13) . . . . ?
C35 N31 N32 N33 0.0(7) . . . . ?
C31 N31 N32 N33 -180.0(5) . . . . ?
N31 N32 N33 C34 -0.3(6) . . . . ?
N31 N32 N33 Fe1 179.0(3) . . . . ?
N32 N31 C31 C32 -99.6(7) . . . . ?
C35 N31 C31 C32 80.4(8) . . . . ?
N31 C31 C32 C12 68.2(7) . . . . ?
C11 C12 C32 C31 -179.4(5) . . . . ?
N32 N33 C34 C35 0.6(7) . . . . ?
Fe1 N33 C34 C35 -178.6(4) . . . . ?
N32 N31 C35 C34 0.3(7) . . . . ?
C31 N31 C35 C34 -179.7(6) . . . . ?
N32 N31 C35 C36 -179.8(7) . . . . ?
C31 N31 C35 C36 0.2(11) . . . . ?
N33 C34 C35 N31 -0.5(7) . . . . ?
N33 C34 C35 C36 179.6(8) . . . . ?
N31 C35 C36 C37 162.2(7) . . . . ?
C34 C35 C36 C37 -18.0(14) . . . . ?
C45 N41 N42 N43 -0.5(6) . . . . ?
C41 N41 N42 N43 179.4(5) . . . . ?
N41 N42 N43 C44 0.5(6) . . . . ?
N41 N42 N43 Fe1 176.2(3) . . . . ?
N42 N41 C41 C42 -96.9(6) . . . . ?
C45 N41 C41 C42 82.9(7) . . . . ?
N41 C41 C42 C42 62.6(9) . . . 2_666 ?
N42 N43 C44 C45 -0.3(7) . . . . ?
Fe1 N43 C44 C45 -175.3(4) . . . . ?
N42 N41 C45 C44 0.3(6) . . . . ?
C41 N41 C45 C44 -179.6(5) . . . . ?
N42 N41 C45 C46 -176.6(5) . . . . ?
C41 N41 C45 C46 3.5(9) . . . . ?
N43 C44 C45 N41 0.0(6) . . . . ?
N43 C44 C45 C46 176.3(6) . . . . ?
N41 C45 C46 C47 -169.3(6) . . . . ?
C44 C45 C46 C47 14.9(10) . . . . ?
C5 N1 N2 N3 -0.6(7) . . . . ?
C1 N1 N2 N3 -172.0(5) . . . . ?
N1 N2 N3 C4 0.0(6) . . . . ?
N1 N2 N3 Fe1 173.5(3) . . . . ?
N2 N1 C1 C2 70.5(7) . . . . ?
C5 N1 C1 C2 -99.1(7) . . . . ?
N1 C1 C2 C2 179.8(6) . . . 2_676 ?
N2 N3 C4 C5 0.6(7) . . . . ?
Fe1 N3 C4 C5 -172.0(4) . . . . ?
N2 N1 C5 C4 1.0(6) . . . . ?
C1 N1 C5 C4 171.1(6) . . . . ?
N2 N1 C5 C6 179.4(6) . . . . ?
C1 N1 C5 C6 -10.4(10) . . . . ?
N3 C4 C5 N1 -1.0(7) . . . . ?
N3 C4 C5 C6 -179.2(7) . . . . ?
N1 C5 C6 C7 -72.6(8) . . . . ?
C4 C5 C6 C7 105.3(9) . . . . ?
C65 N61 N62 N63 0.3(6) . . . . ?
C61 N61 N62 N63 179.6(5) . . . . ?
N61 N62 N63 C64 -0.4(6) . . . . ?
N61 N62 N63 Fe1 -173.0(3) . . . 1_545 ?
C65 N61 C61 C62 -79.6(7) . . . . ?
N62 N61 C61 C62 101.2(6) . . . . ?
N61 C61 C62 C52 -63.6(7) . . . . ?
C51 C52 C62 C61 178.7(5) . . . . ?
N62 N63 C64 C65 0.3(6) . . . . ?
Fe1 N63 C64 C65 172.2(4) 1_545 . . . ?
N62 N61 C65 C64 -0.1(6) . . . . ?
C61 N61 C65 C64 -179.3(5) . . . . ?
N62 N61 C65 C66 177.5(5) . . . . ?
C61 N61 C65 C66 -1.7(9) . . . . ?
N63 C64 C65 N61 -0.1(6) . . . . ?
N63 C64 C65 C66 -177.5(6) . . . . ?
N61 C65 C66 C67 -176.2(6) . . . . ?
C64 C65 C66 C67 0.7(10) . . . . ?
O13 S1 C1S F12 60.5(6) . . . . ?
O12 S1 C1S F12 -179.5(5) . . . . ?
O11 S1 C1S F12 -59.5(6) . . . . ?
O13 S1 C1S F13 -62.8(6) . . . . ?
O12 S1 C1S F13 57.1(6) . . . . ?
O11 S1 C1S F13 177.1(6) . . . . ?
O13 S1 C1S F11 176.9(5) . . . . ?
O12 S1 C1S F11 -63.2(6) . . . . ?
O11 S1 C1S F11 56.9(6) . . . . ?
O23 S2 C2S F22 63.8(13) . . . . ?
O22 S2 C2S F22 -61.0(14) . . . . ?
O21 S2 C2S F22 -179.6(12) . . . . ?
O23 S2 C2S F23 -61.8(13) . . . . ?
O22 S2 C2S F23 173.4(13) . . . . ?
O21 S2 C2S F23 54.8(13) . . . . ?
O23 S2 C2S F21 -178.0(13) . . . . ?
O22 S2 C2S F21 57.2(14) . . . . ?
O21 S2 C2S F21 -61.4(13) . . . . ?
O62 S6 C6S F62 -79.4(19) . . . . ?
O63 S6 C6S F62 44(2) . . . . ?
O61 S6 C6S F62 160(2) . . . . ?
O62 S6 C6S F63 50.8(19) . . . . ?
O63 S6 C6S F63 174.0(19) . . . . ?
O61 S6 C6S F63 -70.1(19) . . . . ?
O62 S6 C6S F61 166.7(18) . . . . ?
O63 S6 C6S F61 -70.1(19) . . . . ?
O61 S6 C6S F61 45.8(19) . . . . ?
O53 S5 C5S F52 -69.2(19) . . . . ?
O52 S5 C5S F52 55.3(19) . . . . ?
O51 S5 C5S F52 173.5(19) . . . . ?
O53 S5 C5S F53 57.8(18) . . . . ?
O52 S5 C5S F53 -177.7(19) . . . . ?
O51 S5 C5S F53 -59.5(19) . . . . ?
O53 S5 C5S F51 173.7(19) . . . . ?
O52 S5 C5S F51 -62(2) . . . . ?
O51 S5 C5S F51 56(2) . . . . ?
O33 S3 C3S F32 50.9(14) . . . . ?
O32 S3 C3S F32 174.4(17) . . . . ?
O31 S3 C3S F32 -68.1(17) . . . . ?
O33 S3 C3S F33 179.2(12) . . . . ?
O32 S3 C3S F33 -57.3(16) . . . . ?
O31 S3 C3S F33 60.2(16) . . . . ?
O33 S3 C3S F31 -68.9(13) . . . . ?
O32 S3 C3S F31 54.6(17) . . . . ?
O31 S3 C3S F31 172.1(16) . . . . ?
O43 S4 C4S F42 -42.9(14) . . . . ?
O42 S4 C4S F42 -168.7(12) . . . . ?
O41 S4 C4S F42 76.0(13) . . . . ?
O43 S4 C4S F43 -175.1(12) . . . . ?
O42 S4 C4S F43 59.2(12) . . . . ?
O41 S4 C4S F43 -56.2(12) . . . . ?
O43 S4 C4S F41 67.7(12) . . . . ?
O42 S4 C4S F41 -58.0(12) . . . . ?
O41 S4 C4S F41 -173.4(10) . . . . ?
O73 S7 C7S F72 65.7(17) . . . . ?
O72 S7 C7S F72 -173.9(17) . . . . ?
O71 S7 C7S F72 -53.1(17) . . . . ?
O73 S7 C7S F73 -162.5(15) . . . . ?
O72 S7 C7S F73 -42.0(16) . . . . ?
O71 S7 C7S F73 78.8(16) . . . . ?
O73 S7 C7S F71 -49.6(16) . . . . ?
O72 S7 C7S F71 70.8(17) . . . . ?
O71 S7 C7S F71 -168.3(16) . . . . ?

_refine_diff_density_max         0.631
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.067



# start Validation Reply Form
_vrf_PLAT029_9_rb18_pm30_4b_11_225k 
;
PROBLEM: _diffrn_measured_fraction_theta_full 
value Low .      0.701 Why?  
RESPONSE: Data collection was performed by rotation around 
the spindle axis only. The measurement is complete up to STh/L=0.86.
;
_vrf_PLAT910_9_rb18_pm30_4b_11_225k 
;
PROBLEM: Missing # of FCF Reflection(s) Below 
Theta(Min).         30 Note  
RESPONSE: Analysis of the diffraction pattern revealed that the 
reflections with the lowest values of the theta angle were 
eliminated by beamstop.
;
_vrf_PLAT911_9_rb18_pm30_4b_11_225k 
;
PROBLEM: Missing FCF Refl Between Thmin & 
STh/L=    0.585       3549 Report
RESPONSE: Data collection was performed by rotation around the 
spindle axis only. The measurement is complete up to STh/L=0.86.
;
# 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_8_rb18_pm30_4b_8_210k
_database_code_depnum_ccdc_archive 'CCDC 1905021'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia Katowice
Poland
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-05-14 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         
;
C84 H138 Fe3 N42, 6(C F3 O3 S), 12(C2 H3 N)
;
_chemical_formula_sum            'C114 H174 F18 Fe3 N54 O18 S6'
_chemical_formula_weight         3290.97

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.0929(8)
_cell_length_b                   18.3605(11)
_cell_length_c                   20.6682(14)
_cell_angle_alpha                64.854(6)
_cell_angle_beta                 74.914(6)
_cell_angle_gamma                85.364(5)
_cell_volume                     4008.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    210(1)
_cell_measurement_reflns_used    3410
_cell_measurement_theta_min      3.3490
_cell_measurement_theta_max      23.9140

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.440
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94522
_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      210(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            16882
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.133
_diffrn_reflns_theta_max         24.545
_diffrn_reflns_theta_full        24.545
_diffrn_measured_fraction_theta_max 0.701
_diffrn_measured_fraction_theta_full 0.701
_diffrn_reflns_Laue_measured_fraction_max 0.701
_diffrn_reflns_Laue_measured_fraction_full 0.701
_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_point_group_measured_fraction_full 0.701
_reflns_number_total             9397
_reflns_number_gt                6250
_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, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1016P)²+4.0503P] 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         9397
_refine_ls_number_parameters     1096
_refine_ls_number_restraints     401
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.2002
_refine_ls_wR_factor_gt          0.1650
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.047
_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 0.000000 0.500000 0.000000 0.0347(3) Uani 1 2 d S . P . .
Fe1 Fe 0.33588(6) 0.82216(4) 0.32559(4) 0.0363(3) Uani 1 1 d . . . . .
N51 N 0.0673(3) 0.2545(2) 0.0580(2) 0.0342(10) Uani 1 1 d . . . . .
N52 N 0.0361(4) 0.3178(2) 0.0735(2) 0.0378(10) Uani 1 1 d . . . . .
N53 N 0.0595(4) 0.3819(2) 0.0097(2) 0.0393(11) Uani 1 1 d . . . . .
C51 C 0.0503(5) 0.1734(3) 0.1188(3) 0.0398(13) Uani 1 1 d . . . . .
H51A H 0.021674 0.136819 0.102989 0.048 Uiso 1 1 calc R U . . .
H51B H -0.008499 0.175101 0.160855 0.048 Uiso 1 1 calc R U . . .
C52 C 0.1576(5) 0.1396(3) 0.1440(3) 0.0412(13) Uani 1 1 d . . . . .
H52A H 0.216916 0.138563 0.101851 0.049 Uiso 1 1 calc R U . . .
H52B H 0.140965 0.083978 0.181211 0.049 Uiso 1 1 calc R U . . .
C54 C 0.1040(4) 0.3582(3) -0.0450(3) 0.0376(12) Uani 1 1 d . . . . .
H54 H 0.127159 0.392383 -0.095566 0.045 Uiso 1 1 calc R U . . .
C55 C 0.1098(4) 0.2764(3) -0.0149(3) 0.0348(12) Uani 1 1 d . . . . .
C56 C 0.1460(5) 0.2180(3) -0.0486(3) 0.0471(14) Uani 1 1 d . . . . .
H56A H 0.077882 0.189465 -0.044854 0.056 Uiso 1 1 calc R U . . .
H56B H 0.194450 0.178062 -0.020726 0.056 Uiso 1 1 calc R U . . .
C57 C 0.2105(6) 0.2580(4) -0.1279(3) 0.0667(19) Uani 1 1 d . . . . .
H57A H 0.165082 0.300258 -0.155149 0.100 Uiso 1 1 calc R U . . .
H57B H 0.225839 0.218564 -0.148603 0.100 Uiso 1 1 calc R U . . .
H57C H 0.282373 0.281101 -0.131483 0.100 Uiso 1 1 calc R U . . .
N11 N 0.2049(4) 0.5405(2) 0.1198(2) 0.0425(11) Uani 1 1 d . . . . .
N12 N 0.1545(4) 0.5630(2) 0.0638(2) 0.0413(11) Uani 1 1 d . . . . .
N13 N 0.0959(4) 0.4989(2) 0.0756(2) 0.0411(11) Uani 1 1 d . . . . .
C11 C 0.2767(5) 0.5992(3) 0.1226(3) 0.0521(15) Uani 1 1 d . . . . .
H11A H 0.302542 0.642249 0.072941 0.063 Uiso 1 1 calc R U . . .
H11B H 0.344742 0.572630 0.138362 0.063 Uiso 1 1 calc R U . . .
C12 C 0.2144(5) 0.6362(3) 0.1751(3) 0.0501(15) Uani 1 1 d . . . . .
H12A H 0.180556 0.592818 0.223322 0.060 Uiso 1 1 calc R U . . .
H12B H 0.270274 0.666391 0.181953 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1104(5) 0.4377(3) 0.1383(3) 0.0445(14) Uani 1 1 d . . . . .
H14 H 0.077326 0.385647 0.158659 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1800(5) 0.4627(3) 0.1673(3) 0.0472(15) Uani 1 1 d . . . . .
C16 C 0.2269(7) 0.4211(3) 0.2334(4) 0.070(2) Uani 1 1 d . . . . .
H16A H 0.193121 0.443183 0.269504 0.085 Uiso 1 1 calc R U . . .
H16B H 0.309918 0.431537 0.218785 0.085 Uiso 1 1 calc R U . . .
C17 C 0.2028(7) 0.3323(4) 0.2686(4) 0.081(2) Uani 1 1 d . . . . .
H17A H 0.121186 0.321730 0.279580 0.121 Uiso 1 1 calc R U . . .
H17B H 0.227866 0.308373 0.314006 0.121 Uiso 1 1 calc R U . . .
H17C H 0.243769 0.309211 0.235157 0.121 Uiso 1 1 calc R U . . .
N23 N -0.1466(4) 0.4432(3) 0.0942(3) 0.0443(11) Uani 1 1 d . . . . .
C23 C -0.2148(6) 0.4058(4) 0.1447(4) 0.0548(16) Uani 1 1 d . . . . .
C231 C -0.3013(7) 0.3571(4) 0.2110(4) 0.095(3) Uani 1 1 d . . . . .
H23A H -0.275411 0.302478 0.232100 0.143 Uiso 1 1 calc R U . . .
H23B H -0.372718 0.356431 0.198146 0.143 Uiso 1 1 calc R U . . .
H23C H -0.313076 0.379916 0.246720 0.143 Uiso 1 1 calc R U . . .
N24 N 0.4897(5) 0.8733(3) 0.2374(3) 0.0480(12) Uani 1 1 d . . . . .
C24 C 0.5661(6) 0.9077(4) 0.1929(4) 0.0565(17) Uani 1 1 d . . . . .
C241 C 0.6665(7) 0.9536(5) 0.1350(4) 0.104(3) Uani 1 1 d . . . . .
H24A H 0.680521 0.937794 0.094456 0.157 Uiso 1 1 calc R U . . .
H24B H 0.733065 0.942573 0.155259 0.157 Uiso 1 1 calc R U . . .
H24C H 0.652070 1.010708 0.117234 0.157 Uiso 1 1 calc R U . . .
N25 N 0.1806(4) 0.7747(3) 0.4163(3) 0.0451(11) Uani 1 1 d . . . . .
C25 C 0.1044(6) 0.7469(3) 0.4638(4) 0.0504(15) Uani 1 1 d . . . . .
C251 C 0.0046(7) 0.7101(5) 0.5259(4) 0.089(2) Uani 1 1 d . . . . .
H25A H -0.004821 0.735446 0.559565 0.133 Uiso 1 1 calc R U . . .
H25B H 0.016037 0.653018 0.551617 0.133 Uiso 1 1 calc R U . . .
H25C H -0.063438 0.717394 0.507489 0.133 Uiso 1 1 calc R U . . .
N31 N 0.1331(4) 0.7876(2) 0.2031(2) 0.0424(11) Uani 1 1 d . . . . .
N32 N 0.1824(4) 0.7645(2) 0.2596(2) 0.0409(11) Uani 1 1 d . . . . .
N33 N 0.2419(4) 0.8282(2) 0.2476(2) 0.0405(11) Uani 1 1 d . . . . .
C31 C 0.0607(5) 0.7294(3) 0.2002(3) 0.0503(15) Uani 1 1 d . . . . .
H31A H -0.007072 0.756493 0.184396 0.060 Uiso 1 1 calc R U . . .
H31B H 0.034308 0.686587 0.249957 0.060 Uiso 1 1 calc R U . . .
C32 C 0.1211(5) 0.6918(3) 0.1482(3) 0.0477(15) Uani 1 1 d . . . . .
H32A H 0.064518 0.661382 0.142201 0.057 Uiso 1 1 calc R U . . .
H32B H 0.154686 0.734701 0.099702 0.057 Uiso 1 1 calc R U . . .
C34 C 0.2310(5) 0.8892(3) 0.1845(3) 0.0466(14) Uani 1 1 d . . . . .
H34 H 0.265656 0.940746 0.164117 0.056 Uiso 1 1 calc R U . . .
C35 C 0.1617(5) 0.8647(3) 0.1546(3) 0.0480(15) Uani 1 1 d . . . . .
C36 C 0.1180(7) 0.9055(3) 0.0872(4) 0.080(2) Uani 1 1 d . . . . .
H36A H 0.161742 0.888123 0.049452 0.096 Uiso 1 1 calc R U . . .
H36B H 0.037772 0.888310 0.099179 0.096 Uiso 1 1 calc R U . . .
C37 C 0.1255(7) 0.9945(3) 0.0562(4) 0.073(2) Uani 1 1 d . . . . .
H37A H 0.079289 1.012514 0.092308 0.110 Uiso 1 1 calc R U . . .
H37B H 0.097471 1.017125 0.011924 0.110 Uiso 1 1 calc R U . . .
H37C H 0.204668 1.012194 0.044089 0.110 Uiso 1 1 calc R U . . .
N41 N 0.3904(4) 0.5747(2) 0.3932(2) 0.0410(11) Uani 1 1 d . . . . .
N42 N 0.3576(4) 0.6412(2) 0.4036(2) 0.0434(11) Uani 1 1 d . . . . .
N43 N 0.3841(4) 0.7013(2) 0.3375(2) 0.0393(11) Uani 1 1 d . . . . .
C41 C 0.3728(5) 0.4974(3) 0.4588(3) 0.0467(14) Uani 1 1 d . . . . .
H41A H 0.348924 0.456025 0.446682 0.056 Uiso 1 1 calc R U . . .
H41B H 0.310952 0.502260 0.498073 0.056 Uiso 1 1 calc R U . . .
C42 C 0.4806(5) 0.4709(3) 0.4872(3) 0.0484(14) Uani 1 1 d . . . . .
H42A H 0.542618 0.466554 0.447752 0.058 Uiso 1 1 calc R U . . .
H42B H 0.465733 0.417463 0.528418 0.058 Uiso 1 1 calc R U . . .
C44 C 0.4306(5) 0.6720(3) 0.2865(3) 0.0410(13) Uani 1 1 d . . . . .
H44 H 0.454974 0.702801 0.235300 0.049 Uiso 1 1 calc R U . . .
C45 C 0.4360(4) 0.5908(3) 0.3217(3) 0.0394(13) Uani 1 1 d . . . . .
C46 C 0.4733(5) 0.5274(3) 0.2945(3) 0.0551(16) Uani 1 1 d . . . . .
H46A H 0.405425 0.497850 0.299372 0.066 Uiso 1 1 calc R U . . .
H46B H 0.519646 0.489173 0.325557 0.066 Uiso 1 1 calc R U . . .
C47 C 0.5414(6) 0.5603(4) 0.2159(4) 0.075(2) Uani 1 1 d . . . . .
H47A H 0.499028 0.601993 0.185373 0.112 Uiso 1 1 calc R U . . .
H47B H 0.555308 0.517380 0.199485 0.112 Uiso 1 1 calc R U . . .
H47C H 0.613960 0.582877 0.211878 0.112 Uiso 1 1 calc R U . . .
N1 N 0.5119(4) 0.8501(2) 0.4658(2) 0.0390(11) Uani 1 1 d . . . . .
N2 N 0.4795(4) 0.8741(2) 0.4022(2) 0.0415(11) Uani 1 1 d . . . . .
N3 N 0.4232(4) 0.8113(2) 0.4088(2) 0.0384(11) Uani 1 1 d . . . . .
C1 C 0.5633(5) 0.9112(3) 0.4784(3) 0.0457(14) Uani 1 1 d . . . . .
H1A H 0.624629 0.941420 0.434946 0.055 Uiso 1 1 calc R U . . .
H1B H 0.597153 0.884731 0.520708 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4747(5) 0.9681(3) 0.4931(3) 0.0431(13) Uani 1 1 d . . . . .
H2A H 0.413183 0.937569 0.536209 0.052 Uiso 1 1 calc R U . . .
H2B H 0.441288 0.994531 0.450599 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4203(4) 0.7505(3) 0.4746(3) 0.0382(13) Uani 1 1 d . . . . .
H4 H 0.385499 0.699481 0.491785 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4755(5) 0.7736(3) 0.5128(3) 0.0382(13) Uani 1 1 d . . . . .
C6 C 0.4987(6) 0.7296(3) 0.5862(3) 0.0596(17) Uani 1 1 d . . . . .
H6A H 0.448476 0.681192 0.613714 0.072 Uiso 1 1 calc R U . . .
H6B H 0.478881 0.763633 0.613196 0.072 Uiso 1 1 calc R U . . .
C7 C 0.6201(7) 0.7051(4) 0.5847(4) 0.089(3) Uani 1 1 d . . . . .
H7A H 0.641890 0.673169 0.556429 0.133 Uiso 1 1 calc R U . . .
H7B H 0.627018 0.673470 0.634756 0.133 Uiso 1 1 calc R U . . .
H7C H 0.670104 0.752790 0.561945 0.133 Uiso 1 1 calc R U . . .
N61 N 0.2872(4) 0.0713(2) 0.2640(2) 0.0376(10) Uani 1 1 d . . . . .
N62 N 0.3175(4) 0.0069(2) 0.2501(2) 0.0384(11) Uani 1 1 d . . . . .
N63 N 0.2883(4) -0.0559(2) 0.3140(2) 0.0402(11) Uani 1 1 d . . . . .
C61 C 0.3099(5) 0.1524(3) 0.2029(3) 0.0424(13) Uani 1 1 d . . . . .
H61A H 0.369355 0.149518 0.161612 0.051 Uiso 1 1 calc R U . . .
H61B H 0.339151 0.188186 0.219300 0.051 Uiso 1 1 calc R U . . .
C62 C 0.2037(5) 0.1877(3) 0.1764(3) 0.0415(13) Uani 1 1 d . . . . .
H62A H 0.221867 0.243022 0.138905 0.050 Uiso 1 1 calc R U . . .
H62B H 0.143908 0.189609 0.217997 0.050 Uiso 1 1 calc R U . . .
C64 C 0.2411(4) -0.0313(3) 0.3675(3) 0.0378(12) Uani 1 1 d . . . . .
H64 H 0.213999 -0.064890 0.417909 0.045 Uiso 1 1 calc R U . . .
C65 C 0.2390(4) 0.0508(3) 0.3363(3) 0.0381(13) Uani 1 1 d . . . . .
C66 C 0.2015(5) 0.1108(3) 0.3681(3) 0.0469(14) Uani 1 1 d . . . . .
H66A H 0.266364 0.147443 0.354825 0.056 Uiso 1 1 calc R U . . .
H66B H 0.141020 0.142781 0.346345 0.056 Uiso 1 1 calc R U . . .
C67 C 0.1579(6) 0.0726(4) 0.4500(3) 0.0660(18) Uani 1 1 d . . . . .
H67A H 0.092220 0.037375 0.463494 0.099 Uiso 1 1 calc R U . . .
H67B H 0.135279 0.114089 0.467707 0.099 Uiso 1 1 calc R U . . .
H67C H 0.217741 0.041510 0.471977 0.099 Uiso 1 1 calc R U . . .
S1 S 0.85334(13) 0.11462(9) 0.32222(8) 0.0542(4) Uani 1 1 d D . . . .
C1S C 0.8525(5) 0.1760(4) 0.3706(3) 0.0701(19) Uani 1 1 d D . . . .
O11 O 0.8164(4) 0.1693(3) 0.2576(2) 0.0779(14) Uani 1 1 d D . . . .
O12 O 0.7743(4) 0.0493(2) 0.3730(2) 0.0733(13) Uani 1 1 d D . . . .
O13 O 0.9701(3) 0.0934(3) 0.3080(2) 0.0677(12) Uani 1 1 d D . . . .
F11 F 0.7494(4) 0.2050(3) 0.3857(3) 0.1160(17) Uani 1 1 d D . . . .
F12 F 0.9219(4) 0.2386(3) 0.3319(3) 0.1130(17) Uani 1 1 d D . . . .
F13 F 0.8806(5) 0.1356(3) 0.4343(2) 0.1124(17) Uani 1 1 d D . . . .
S2 S 0.5084(5) 0.7821(3) 0.0193(5) 0.063(2) Uani 0.584(11) 1 d D . P A 1
C2S C 0.5105(8) 0.8856(5) 0.0042(5) 0.076(4) Uani 0.584(11) 1 d D . P A 1
O21 O 0.4593(9) 0.7417(6) 0.0989(5) 0.118(5) Uani 0.584(11) 1 d D . P A 1
O22 O 0.4364(13) 0.7798(9) -0.0238(9) 0.185(8) Uani 0.584(11) 1 d D . P A 1
O23 O 0.6269(7) 0.7673(7) -0.0001(6) 0.085(4) Uani 0.584(11) 1 d D . P A 1
F21 F 0.4072(10) 0.9103(8) 0.0257(8) 0.153(7) Uani 0.584(11) 1 d D . P A 1
F22 F 0.5524(13) 0.9329(5) -0.0641(6) 0.129(6) Uani 0.584(11) 1 d D . P A 1
F23 F 0.5722(14) 0.8908(7) 0.0471(9) 0.180(7) Uani 0.584(11) 1 d D . P A 1
S6 S 0.5054(15) 0.7987(10) -0.0107(8) 0.104(9) Uani 0.192(8) 1 d D . P B 2
C6S C 0.515(2) 0.8674(13) 0.0288(12) 0.076(4) Uani 0.192(8) 1 d D . P B 2
O61 O 0.426(2) 0.7374(12) 0.0494(12) 0.074(9) Uiso 0.192(8) 1 d D . P B 2
O62 O 0.4652(18) 0.8470(13) -0.0739(9) 0.051(6) Uiso 0.192(8) 1 d D . P B 2
O63 O 0.6192(17) 0.7713(16) -0.0227(16) 0.051(6) Uiso 0.192(8) 1 d D . P B 2
F61 F 0.526(3) 0.828(2) 0.0974(13) 0.135(10) Uiso 0.192(8) 1 d D . P B 2
F62 F 0.604(3) 0.915(2) -0.006(2) 0.135(10) Uiso 0.192(8) 1 d D . P B 2
F63 F 0.419(3) 0.907(2) 0.034(2) 0.135(10) Uiso 0.192(8) 1 d D . P B 2
S5 S 0.5024(14) 0.7911(6) 0.0417(6) 0.062(5) Uani 0.223(8) 1 d D . P C 3
C5S C 0.5007(16) 0.8951(8) -0.0206(9) 0.076(4) Uani 0.223(8) 1 d D . P C 3
O51 O 0.3839(16) 0.7676(14) 0.0544(14) 0.107(10) Uiso 0.223(8) 1 d D . P C 3
O52 O 0.534(3) 0.7925(16) 0.1025(10) 0.133(14) Uiso 0.223(8) 1 d D . P C 3
O53 O 0.5814(19) 0.7593(12) -0.0032(12) 0.056(8) Uiso 0.223(8) 1 d D . P C 3
F51 F 0.422(2) 0.9332(12) 0.0100(15) 0.089(8) Uani 0.223(8) 1 d D . P C 3
F52 F 0.5960(18) 0.9335(12) -0.0390(17) 0.089(8) Uani 0.223(8) 1 d D . P C 3
F53 F 0.471(2) 0.8983(14) -0.0793(9) 0.118(9) Uani 0.223(8) 1 d D . P C 3
S3 S 0.1700(5) 0.4766(3) 0.6602(4) 0.0583(19) Uani 0.351(6) 1 d D . P D 4
C3S C 0.1697(10) 0.5524(6) 0.6931(6) 0.066(3) Uiso 0.351(6) 1 d D . P D 4
O31 O 0.0811(13) 0.4209(10) 0.7182(9) 0.124(13) Uiso 0.351(6) 1 d D . P D 4
O32 O 0.2848(10) 0.4498(10) 0.6541(11) 0.070(8) Uiso 0.351(6) 1 d D . P D 4
O33 O 0.1375(10) 0.5158(7) 0.5923(5) 0.051(3) Uiso 0.351(6) 1 d D . P D 4
F31 F 0.2471(12) 0.6104(8) 0.6478(8) 0.117(6) Uiso 0.351(6) 1 d D . P D 4
F32 F 0.0769(11) 0.5897(7) 0.7035(8) 0.077(4) Uiso 0.351(6) 1 d D . P D 4
F33 F 0.2011(13) 0.5196(8) 0.7568(6) 0.114(5) Uiso 0.351(6) 1 d D . P D 4
S4 S 0.2162(4) 0.5212(3) 0.6384(2) 0.0570(15) Uani 0.426(5) 1 d D . P E 5
C4S C 0.1004(8) 0.5155(6) 0.7147(5) 0.066(3) Uiso 0.426(5) 1 d D . P E 5
O41 O 0.2946(10) 0.5793(7) 0.6362(7) 0.096(4) Uiso 0.426(5) 1 d D . P E 5
O42 O 0.2578(14) 0.4412(7) 0.6614(9) 0.098(8) Uiso 0.426(5) 1 d D . P E 5
O43 O 0.1679(10) 0.5483(9) 0.5771(5) 0.076(4) Uiso 0.426(5) 1 d D . P E 5
F41 F 0.0237(9) 0.4580(6) 0.7315(6) 0.120(4) Uiso 0.426(5) 1 d D . P E 5
F42 F 0.0368(10) 0.5766(6) 0.6988(7) 0.098(4) Uiso 0.426(5) 1 d D . P E 5
F43 F 0.1345(10) 0.4963(7) 0.7760(5) 0.090(4) Uiso 0.426(5) 1 d D . P E 5
S7 S 0.1850(10) 0.4700(6) 0.7039(5) 0.094(4) Uani 0.222(5) 1 d D . P F 6
C7S C 0.1621(13) 0.5701(7) 0.6421(7) 0.066(3) Uiso 0.222(5) 1 d D . P F 6
O71 O 0.1785(17) 0.4732(11) 0.7732(7) 0.053(6) Uiso 0.222(5) 1 d D . P F 6
O72 O 0.2942(14) 0.4518(15) 0.6677(12) 0.109(16) Uani 0.222(5) 1 d D . P F 6
O73 O 0.091(2) 0.4267(14) 0.7045(16) 0.17(3) Uiso 0.222(5) 1 d D . P F 6
F71 F 0.1323(19) 0.5698(12) 0.5842(9) 0.102(6) Uiso 0.222(5) 1 d D . P F 6
F72 F 0.0820(16) 0.6079(10) 0.6681(11) 0.102(6) Uiso 0.222(5) 1 d D . P F 6
F73 F 0.2596(15) 0.6135(10) 0.6113(11) 0.100(8) Uiso 0.222(5) 1 d D . P F 6
N99 N 0.8320(7) 0.1349(6) 0.0617(4) 0.107(3) Uani 1 1 d . . . . .
C98 C 0.7426(8) 0.2503(5) 0.0920(4) 0.097(3) Uani 1 1 d . . . . .
H98A H 0.665045 0.257233 0.085887 0.146 Uiso 1 1 calc R U . . .
H98B H 0.787981 0.299376 0.059136 0.146 Uiso 1 1 calc R U . . .
H98C H 0.741107 0.238287 0.142698 0.146 Uiso 1 1 calc R U . . .
C99 C 0.7921(8) 0.1855(6) 0.0749(4) 0.081(2) Uani 1 1 d . . . . .
N89 N 0.4939(6) 0.1630(5) 0.3107(4) 0.103(2) Uani 1 1 d . . . . .
C88 C 0.5948(7) 0.0627(4) 0.2597(4) 0.081(2) Uani 1 1 d . . . . .
H88A H 0.596667 0.083128 0.207701 0.122 Uiso 1 1 calc R U . . .
H88B H 0.552424 0.011499 0.286523 0.122 Uiso 1 1 calc R U . . .
H88C H 0.672418 0.055408 0.265624 0.122 Uiso 1 1 calc R U . . .
C89 C 0.5398(7) 0.1190(5) 0.2880(4) 0.071(2) Uani 1 1 d . . . . .
N79 N 0.8301(11) 0.7139(7) 0.4123(6) 0.189(5) Uani 1 1 d . . . . .
C78 C 0.6938(7) 0.7321(5) 0.3335(5) 0.092(2) Uani 1 1 d . . . . .
H78A H 0.686617 0.683415 0.327223 0.137 Uiso 1 1 calc R U . . .
H78B H 0.721907 0.776273 0.285516 0.137 Uiso 1 1 calc R U . . .
H78C H 0.619542 0.744780 0.357577 0.137 Uiso 1 1 calc R U . . .
C79 C 0.7702(9) 0.7206(6) 0.3765(5) 0.108(3) Uani 1 1 d . . . . .
N69 N 0.8708(11) 0.9064(9) 0.2285(7) 0.210(7) Uani 1 1 d . . . . .
C68 C 0.9675(8) 0.9063(5) 0.3257(6) 0.124(4) Uani 1 1 d . . . . .
H68A H 1.042615 0.883950 0.317351 0.186 Uiso 1 1 calc R U . . .
H68B H 0.922279 0.872841 0.374707 0.186 Uiso 1 1 calc R U . . .
H68C H 0.975938 0.960377 0.321453 0.186 Uiso 1 1 calc R U . . .
C69 C 0.9120(10) 0.9090(7) 0.2726(8) 0.144(5) Uani 1 1 d . . . . .
N59 N 0.1681(5) 0.4675(4) 0.3849(4) 0.0848(19) Uani 1 1 d . . . . .
C58 C 0.0745(7) 0.5842(4) 0.4143(4) 0.085(2) Uani 1 1 d . . . . .
H58A H 0.086231 0.578572 0.460849 0.127 Uiso 1 1 calc R U . . .
H58B H -0.006956 0.583186 0.417843 0.127 Uiso 1 1 calc R U . . .
H58C H 0.109189 0.634841 0.375302 0.127 Uiso 1 1 calc R U . . .
C59 C 0.1267(6) 0.5186(5) 0.3978(4) 0.0646(18) Uani 1 1 d . . . . .
C48 C 0.6324(8) 0.5829(6) 1.0010(5) 0.105(3) Uani 1 1 d . . . . .
H48A H 0.600354 0.534203 1.044021 0.157 Uiso 1 1 calc R U . . .
H48B H 0.621754 0.628149 1.014370 0.157 Uiso 1 1 calc R U . . .
H48C H 0.713546 0.576868 0.983167 0.157 Uiso 1 1 calc R U . . .
N49 N 0.5186(15) 0.5909(11) 0.8998(10) 0.238(8) Uiso 1 1 d . . . . .
C49 C 0.5718(12) 0.5979(7) 0.9406(10) 0.171(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 N13 2.169(4) 2_565 ?
Fe2 N13 2.169(4) . ?
Fe2 N53 2.171(4) 2_565 ?
Fe2 N53 2.171(4) . ?
Fe2 N23 2.190(5) 2_565 ?
Fe2 N23 2.190(5) . ?
Fe1 N33 2.165(4) . ?
Fe1 N24 2.173(6) . ?
Fe1 N43 2.174(4) . ?
Fe1 N3 2.176(4) . ?
Fe1 N63 2.192(4) 1_565 ?
Fe1 N25 2.201(6) . ?
N51 N52 1.334(5) . ?
N51 C55 1.344(6) . ?
N51 C51 1.471(6) . ?
N52 N53 1.320(5) . ?
N53 C54 1.349(6) . ?
C51 C52 1.511(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 C62 1.522(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C54 C55 1.363(7) . ?
C54 H54 0.9400 . ?
C55 C56 1.493(7) . ?
C56 C57 1.497(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
N11 N12 1.342(6) . ?
N11 C15 1.349(7) . ?
N11 C11 1.466(7) . ?
N12 N13 1.322(6) . ?
N13 C14 1.348(6) . ?
C11 C12 1.524(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C32 1.510(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C14 C15 1.356(7) . ?
C14 H14 0.9400 . ?
C15 C16 1.489(7) . ?
C16 C17 1.493(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
N23 C23 1.130(7) . ?
C23 C231 1.461(10) . ?
C231 H23A 0.9700 . ?
C231 H23B 0.9700 . ?
C231 H23C 0.9700 . ?
N24 C24 1.122(7) . ?
C24 C241 1.472(10) . ?
C241 H24A 0.9700 . ?
C241 H24B 0.9700 . ?
C241 H24C 0.9700 . ?
N25 C25 1.119(7) . ?
C25 C251 1.466(10) . ?
C251 H25A 0.9700 . ?
C251 H25B 0.9700 . ?
C251 H25C 0.9700 . ?
N31 N32 1.341(6) . ?
N31 C35 1.349(6) . ?
N31 C31 1.465(7) . ?
N32 N33 1.320(6) . ?
N33 C34 1.340(6) . ?
C31 C32 1.519(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C34 C35 1.361(7) . ?
C34 H34 0.9400 . ?
C35 C36 1.488(7) . ?
C36 C37 1.481(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
N41 N42 1.340(5) . ?
N41 C45 1.344(7) . ?
N41 C41 1.470(6) . ?
N42 N43 1.316(6) . ?
N43 C44 1.357(7) . ?
C41 C42 1.527(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C42 1.527(11) 2_666 ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C44 C45 1.358(7) . ?
C44 H44 0.9400 . ?
C45 C46 1.488(7) . ?
C46 C47 1.493(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
N1 N2 1.350(6) . ?
N1 C5 1.352(6) . ?
N1 C1 1.471(6) . ?
N2 N3 1.325(6) . ?
N3 C4 1.337(6) . ?
C1 C2 1.500(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C2 1.524(10) 2_676 ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C4 C5 1.361(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.476(7) . ?
C6 C7 1.497(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
N61 N62 1.334(5) . ?
N61 C65 1.347(6) . ?
N61 C61 1.475(6) . ?
N62 N63 1.314(5) . ?
N63 C64 1.344(6) . ?
C61 C62 1.517(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C64 C65 1.364(7) . ?
C64 H64 0.9400 . ?
C65 C66 1.495(7) . ?
C66 C67 1.489(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
S1 O13 1.423(4) . ?
S1 O12 1.430(4) . ?
S1 O11 1.446(4) . ?
S1 C1S 1.795(6) . ?
C1S F12 1.301(6) . ?
C1S F13 1.328(7) . ?
C1S F11 1.328(6) . ?
S2 O22 1.413(8) . ?
S2 O23 1.421(7) . ?
S2 O21 1.461(8) . ?
S2 C2S 1.792(8) . ?
C2S F22 1.288(8) . ?
C2S F21 1.325(8) . ?
C2S F23 1.333(9) . ?
S6 O62 1.417(9) . ?
S6 O63 1.423(8) . ?
S6 O61 1.449(9) . ?
S6 C6S 1.794(9) . ?
C6S F62 1.287(10) . ?
C6S F61 1.326(10) . ?
C6S F63 1.329(10) . ?
S5 O52 1.416(9) . ?
S5 O53 1.423(8) . ?
S5 O51 1.454(9) . ?
S5 C5S 1.796(9) . ?
C5S F52 1.283(9) . ?
C5S F51 1.325(9) . ?
C5S F53 1.330(10) . ?
S3 O33 1.423(7) . ?
S3 O32 1.427(8) . ?
S3 O31 1.451(9) . ?
S3 C3S 1.789(8) . ?
C3S F32 1.284(9) . ?
C3S F31 1.321(9) . ?
C3S F33 1.337(9) . ?
S4 O43 1.412(7) . ?
S4 O42 1.431(8) . ?
S4 O41 1.464(8) . ?
S4 C4S 1.787(8) . ?
C4S F42 1.281(9) . ?
C4S F43 1.330(9) . ?
C4S F41 1.333(9) . ?
S7 O72 1.429(8) . ?
S7 O73 1.433(8) . ?
S7 O71 1.441(8) . ?
S7 C7S 1.786(9) . ?
C7S F72 1.283(9) . ?
C7S F73 1.327(10) . ?
C7S F71 1.339(10) . ?
N99 C99 1.116(10) . ?
C98 C99 1.424(12) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 H98C 0.9700 . ?
N89 C89 1.138(9) . ?
C88 C89 1.433(11) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
N79 C79 1.129(12) . ?
C78 C79 1.387(12) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
N69 C69 1.164(17) . ?
C68 C69 1.411(15) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
N59 C59 1.126(9) . ?
C58 C59 1.442(11) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C48 C49 1.52(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
N49 C49 1.24(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N13 Fe2 N13 180.0 2_565 . ?
N13 Fe2 N53 91.25(15) 2_565 2_565 ?
N13 Fe2 N53 88.75(15) . 2_565 ?
N13 Fe2 N53 88.75(15) 2_565 . ?
N13 Fe2 N53 91.25(15) . . ?
N53 Fe2 N53 180.0 2_565 . ?
N13 Fe2 N23 89.15(16) 2_565 2_565 ?
N13 Fe2 N23 90.85(16) . 2_565 ?
N53 Fe2 N23 89.84(16) 2_565 2_565 ?
N53 Fe2 N23 90.16(16) . 2_565 ?
N13 Fe2 N23 90.85(16) 2_565 . ?
N13 Fe2 N23 89.16(16) . . ?
N53 Fe2 N23 90.16(16) 2_565 . ?
N53 Fe2 N23 89.84(16) . . ?
N23 Fe2 N23 180.0(2) 2_565 . ?
N33 Fe1 N24 91.35(17) . . ?
N33 Fe1 N43 88.55(15) . . ?
N24 Fe1 N43 90.95(17) . . ?
N33 Fe1 N3 176.85(16) . . ?
N24 Fe1 N3 91.63(17) . . ?
N43 Fe1 N3 90.37(15) . . ?
N33 Fe1 N63 91.88(15) . 1_565 ?
N24 Fe1 N63 88.94(17) . 1_565 ?
N43 Fe1 N63 179.56(16) . 1_565 ?
N3 Fe1 N63 89.20(15) . 1_565 ?
N33 Fe1 N25 90.04(17) . . ?
N24 Fe1 N25 177.49(16) . . ?
N43 Fe1 N25 91.18(16) . . ?
N3 Fe1 N25 87.02(16) . . ?
N63 Fe1 N25 88.93(16) 1_565 . ?
N52 N51 C55 111.9(4) . . ?
N52 N51 C51 118.9(4) . . ?
C55 N51 C51 129.2(4) . . ?
N53 N52 N51 106.2(4) . . ?
N52 N53 C54 109.1(4) . . ?
N52 N53 Fe2 121.8(3) . . ?
C54 N53 Fe2 128.1(3) . . ?
N51 C51 C52 113.9(4) . . ?
N51 C51 H51A 108.8 . . ?
C52 C51 H51A 108.8 . . ?
N51 C51 H51B 108.8 . . ?
C52 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C51 C52 C62 113.3(4) . . ?
C51 C52 H52A 108.9 . . ?
C62 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
C62 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
N53 C54 C55 108.8(4) . . ?
N53 C54 H54 125.6 . . ?
C55 C54 H54 125.6 . . ?
N51 C55 C54 104.0(4) . . ?
N51 C55 C56 123.7(4) . . ?
C54 C55 C56 132.2(5) . . ?
C55 C56 C57 112.5(4) . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
C57 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N12 N11 C15 111.8(4) . . ?
N12 N11 C11 119.4(4) . . ?
C15 N11 C11 128.8(4) . . ?
N13 N12 N11 106.1(4) . . ?
N12 N13 C14 108.7(4) . . ?
N12 N13 Fe2 122.1(3) . . ?
C14 N13 Fe2 129.2(3) . . ?
N11 C11 C12 112.9(5) . . ?
N11 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N11 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C32 C12 C11 113.4(5) . . ?
C32 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C32 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N13 C14 C15 109.7(5) . . ?
N13 C14 H14 125.2 . . ?
C15 C14 H14 125.2 . . ?
N11 C15 C14 103.7(4) . . ?
N11 C15 C16 123.4(5) . . ?
C14 C15 C16 132.9(5) . . ?
C15 C16 C17 112.2(5) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 N23 Fe2 171.6(4) . . ?
N23 C23 C231 178.8(7) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C24 N24 Fe1 172.0(5) . . ?
N24 C24 C241 179.1(7) . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C25 N25 Fe1 176.4(5) . . ?
N25 C25 C251 179.6(7) . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
N32 N31 C35 112.0(4) . . ?
N32 N31 C31 119.1(4) . . ?
C35 N31 C31 128.9(4) . . ?
N33 N32 N31 105.7(4) . . ?
N32 N33 C34 109.4(4) . . ?
N32 N33 Fe1 120.0(3) . . ?
C34 N33 Fe1 130.5(3) . . ?
N31 C31 C32 113.5(5) . . ?
N31 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N31 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C12 C32 C31 113.2(5) . . ?
C12 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C12 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
N33 C34 C35 109.3(5) . . ?
N33 C34 H34 125.4 . . ?
C35 C34 H34 125.4 . . ?
N31 C35 C34 103.6(4) . . ?
N31 C35 C36 122.9(5) . . ?
C34 C35 C36 133.5(5) . . ?
C37 C36 C35 113.8(5) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N42 N41 C45 112.4(4) . . ?
N42 N41 C41 117.6(4) . . ?
C45 N41 C41 130.0(4) . . ?
N43 N42 N41 105.6(4) . . ?
N42 N43 C44 109.4(4) . . ?
N42 N43 Fe1 119.0(3) . . ?
C44 N43 Fe1 131.4(3) . . ?
N41 C41 C42 112.6(5) . . ?
N41 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
N41 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 C42 112.8(5) . 2_666 ?
C41 C42 H42A 109.0 . . ?
C42 C42 H42A 109.0 2_666 . ?
C41 C42 H42B 109.0 . . ?
C42 C42 H42B 109.0 2_666 . ?
H42A C42 H42B 107.8 . . ?
N43 C44 C45 108.7(5) . . ?
N43 C44 H44 125.6 . . ?
C45 C44 H44 125.6 . . ?
N41 C45 C44 103.8(4) . . ?
N41 C45 C46 123.4(5) . . ?
C44 C45 C46 132.6(5) . . ?
C45 C46 C47 113.2(5) . . ?
C45 C46 H46A 108.9 . . ?
C47 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N2 N1 C5 111.8(4) . . ?
N2 N1 C1 117.7(4) . . ?
C5 N1 C1 129.8(4) . . ?
N3 N2 N1 105.5(4) . . ?
N2 N3 C4 109.5(4) . . ?
N2 N3 Fe1 120.5(3) . . ?
C4 N3 Fe1 129.6(3) . . ?
N1 C1 C2 110.6(4) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 C2 111.9(6) . 2_676 ?
C1 C2 H2A 109.2 . . ?
C2 C2 H2A 109.2 2_676 . ?
C1 C2 H2B 109.2 . . ?
C2 C2 H2B 109.2 2_676 . ?
H2A C2 H2B 107.9 . . ?
N3 C4 C5 109.7(4) . . ?
N3 C4 H4 125.1 . . ?
C5 C4 H4 125.1 . . ?
N1 C5 C4 103.5(4) . . ?
N1 C5 C6 124.8(5) . . ?
C4 C5 C6 131.6(5) . . ?
C5 C6 C7 114.6(6) . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N62 N61 C65 111.9(4) . . ?
N62 N61 C61 119.4(4) . . ?
C65 N61 C61 128.7(4) . . ?
N63 N62 N61 106.0(4) . . ?
N62 N63 C64 109.6(4) . . ?
N62 N63 Fe1 121.5(3) . 1_545 ?
C64 N63 Fe1 128.3(3) . 1_545 ?
N61 C61 C62 112.4(4) . . ?
N61 C61 H61A 109.1 . . ?
C62 C61 H61A 109.1 . . ?
N61 C61 H61B 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 C52 112.9(4) . . ?
C61 C62 H62A 109.0 . . ?
C52 C62 H62A 109.0 . . ?
C61 C62 H62B 109.0 . . ?
C52 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
N63 C64 C65 108.6(5) . . ?
N63 C64 H64 125.7 . . ?
C65 C64 H64 125.7 . . ?
N61 C65 C64 103.9(4) . . ?
N61 C65 C66 123.5(4) . . ?
C64 C65 C66 132.6(5) . . ?
C67 C66 C65 112.9(4) . . ?
C67 C66 H66A 109.0 . . ?
C65 C66 H66A 109.0 . . ?
C67 C66 H66B 109.0 . . ?
C65 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O13 S1 O12 115.1(3) . . ?
O13 S1 O11 114.8(3) . . ?
O12 S1 O11 115.0(3) . . ?
O13 S1 C1S 102.6(3) . . ?
O12 S1 C1S 104.3(3) . . ?
O11 S1 C1S 102.6(3) . . ?
F12 C1S F13 107.8(6) . . ?
F12 C1S F11 105.6(5) . . ?
F13 C1S F11 107.1(5) . . ?
F12 C1S S1 112.4(4) . . ?
F13 C1S S1 112.4(4) . . ?
F11 C1S S1 111.2(5) . . ?
O22 S2 O23 119.8(9) . . ?
O22 S2 O21 114.2(7) . . ?
O23 S2 O21 111.8(7) . . ?
O22 S2 C2S 103.9(7) . . ?
O23 S2 C2S 102.3(5) . . ?
O21 S2 C2S 101.9(6) . . ?
F22 C2S F21 107.9(8) . . ?
F22 C2S F23 111.2(10) . . ?
F21 C2S F23 106.2(9) . . ?
F22 C2S S2 112.3(7) . . ?
F21 C2S S2 112.4(8) . . ?
F23 C2S S2 106.7(6) . . ?
O62 S6 O63 117.3(11) . . ?
O62 S6 O61 116.5(11) . . ?
O63 S6 O61 112.6(11) . . ?
O62 S6 C6S 103.2(9) . . ?
O63 S6 C6S 102.7(9) . . ?
O61 S6 C6S 101.5(9) . . ?
F62 C6S F61 105.1(12) . . ?
F62 C6S F63 112.2(13) . . ?
F61 C6S F63 105.6(12) . . ?
F62 C6S S6 112.4(11) . . ?
F61 C6S S6 111.1(11) . . ?
F63 C6S S6 110.1(11) . . ?
O52 S5 O53 117.6(11) . . ?
O52 S5 O51 116.5(11) . . ?
O53 S5 O51 113.0(11) . . ?
O52 S5 C5S 104.7(10) . . ?
O53 S5 C5S 102.2(9) . . ?
O51 S5 C5S 99.4(9) . . ?
F52 C5S F51 106.4(12) . . ?
F52 C5S F53 111.6(13) . . ?
F51 C5S F53 106.7(12) . . ?
F52 C5S S5 113.4(11) . . ?
F51 C5S S5 110.7(11) . . ?
F53 C5S S5 108.0(10) . . ?
O33 S3 O32 115.2(8) . . ?
O33 S3 O31 112.1(8) . . ?
O32 S3 O31 117.0(9) . . ?
O33 S3 C3S 105.6(6) . . ?
O32 S3 C3S 103.4(8) . . ?
O31 S3 C3S 101.2(8) . . ?
F32 C3S F31 104.3(10) . . ?
F32 C3S F33 107.5(10) . . ?
F31 C3S F33 105.4(10) . . ?
F32 C3S S3 118.7(8) . . ?
F31 C3S S3 111.5(9) . . ?
F33 C3S S3 108.7(8) . . ?
O43 S4 O42 116.0(8) . . ?
O43 S4 O41 114.8(8) . . ?
O42 S4 O41 113.2(8) . . ?
O43 S4 C4S 105.4(6) . . ?
O42 S4 C4S 103.8(7) . . ?
O41 S4 C4S 101.3(6) . . ?
F42 C4S F43 114.4(10) . . ?
F42 C4S F41 99.5(9) . . ?
F43 C4S F41 105.4(9) . . ?
F42 C4S S4 112.9(8) . . ?
F43 C4S S4 112.5(7) . . ?
F41 C4S S4 111.0(8) . . ?
O72 S7 O73 113.6(11) . . ?
O72 S7 O71 116.0(10) . . ?
O73 S7 O71 114.2(11) . . ?
O72 S7 C7S 103.8(9) . . ?
O73 S7 C7S 101.2(9) . . ?
O71 S7 C7S 105.9(8) . . ?
F72 C7S F73 110.9(12) . . ?
F72 C7S F71 104.1(12) . . ?
F73 C7S F71 103.2(11) . . ?
F72 C7S S7 116.5(10) . . ?
F73 C7S S7 110.6(10) . . ?
F71 C7S S7 110.5(10) . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N99 C99 C98 179.1(10) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N89 C89 C88 178.5(8) . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N79 C79 C78 176.9(13) . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N69 C69 C68 175.1(17) . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N59 C59 C58 179.6(8) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N49 C49 C48 165.1(15) . . ?

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
C55 N51 N52 N53 -0.4(5) . . . . ?
C51 N51 N52 N53 -179.4(4) . . . . ?
N51 N52 N53 C54 0.5(5) . . . . ?
N51 N52 N53 Fe2 169.6(3) . . . . ?
N52 N51 C51 C52 -99.9(5) . . . . ?
C55 N51 C51 C52 81.3(6) . . . . ?
N51 C51 C52 C62 63.7(6) . . . . ?
N52 N53 C54 C55 -0.5(6) . . . . ?
Fe2 N53 C54 C55 -168.6(3) . . . . ?
N52 N51 C55 C54 0.2(5) . . . . ?
C51 N51 C55 C54 179.0(5) . . . . ?
N52 N51 C55 C56 -176.8(5) . . . . ?
C51 N51 C55 C56 2.1(8) . . . . ?
N53 C54 C55 N51 0.2(6) . . . . ?
N53 C54 C55 C56 176.8(5) . . . . ?
N51 C55 C56 C57 -168.9(5) . . . . ?
C54 C55 C56 C57 15.1(9) . . . . ?
C15 N11 N12 N13 0.2(6) . . . . ?
C11 N11 N12 N13 -179.8(4) . . . . ?
N11 N12 N13 C14 0.0(6) . . . . ?
N11 N12 N13 Fe2 -178.4(3) . . . . ?
N12 N11 C11 C12 99.5(6) . . . . ?
C15 N11 C11 C12 -80.6(7) . . . . ?
N11 C11 C12 C32 -69.5(6) . . . . ?
N12 N13 C14 C15 -0.2(6) . . . . ?
Fe2 N13 C14 C15 178.1(4) . . . . ?
N12 N11 C15 C14 -0.3(6) . . . . ?
C11 N11 C15 C14 179.7(5) . . . . ?
N12 N11 C15 C16 178.3(6) . . . . ?
C11 N11 C15 C16 -1.7(10) . . . . ?
N13 C14 C15 N11 0.3(6) . . . . ?
N13 C14 C15 C16 -178.1(7) . . . . ?
N11 C15 C16 C17 -169.7(6) . . . . ?
C14 C15 C16 C17 8.4(11) . . . . ?
C35 N31 N32 N33 1.0(6) . . . . ?
C31 N31 N32 N33 179.6(4) . . . . ?
N31 N32 N33 C34 -0.7(6) . . . . ?
N31 N32 N33 Fe1 178.8(3) . . . . ?
N32 N31 C31 C32 -99.9(6) . . . . ?
C35 N31 C31 C32 78.5(7) . . . . ?
C11 C12 C32 C31 -179.1(4) . . . . ?
N31 C31 C32 C12 68.8(6) . . . . ?
N32 N33 C34 C35 0.2(6) . . . . ?
Fe1 N33 C34 C35 -179.2(4) . . . . ?
N32 N31 C35 C34 -0.8(6) . . . . ?
C31 N31 C35 C34 -179.3(5) . . . . ?
N32 N31 C35 C36 -179.5(6) . . . . ?
C31 N31 C35 C36 2.0(10) . . . . ?
N33 C34 C35 N31 0.3(6) . . . . ?
N33 C34 C35 C36 178.8(7) . . . . ?
N31 C35 C36 C37 159.9(6) . . . . ?
C34 C35 C36 C37 -18.4(12) . . . . ?
C45 N41 N42 N43 -0.9(6) . . . . ?
C41 N41 N42 N43 178.9(4) . . . . ?
N41 N42 N43 C44 1.4(5) . . . . ?
N41 N42 N43 Fe1 175.9(3) . . . . ?
N42 N41 C41 C42 -97.1(6) . . . . ?
C45 N41 C41 C42 82.6(7) . . . . ?
N41 C41 C42 C42 63.0(8) . . . 2_666 ?
N42 N43 C44 C45 -1.4(6) . . . . ?
Fe1 N43 C44 C45 -175.0(3) . . . . ?
N42 N41 C45 C44 0.0(6) . . . . ?
C41 N41 C45 C44 -179.7(5) . . . . ?
N42 N41 C45 C46 -176.4(5) . . . . ?
C41 N41 C45 C46 3.8(9) . . . . ?
N43 C44 C45 N41 0.8(6) . . . . ?
N43 C44 C45 C46 176.8(6) . . . . ?
N41 C45 C46 C47 -168.8(5) . . . . ?
C44 C45 C46 C47 15.9(9) . . . . ?
C5 N1 N2 N3 -1.0(6) . . . . ?
C1 N1 N2 N3 -172.1(4) . . . . ?
N1 N2 N3 C4 0.4(6) . . . . ?
N1 N2 N3 Fe1 173.3(3) . . . . ?
N2 N1 C1 C2 70.8(6) . . . . ?
C5 N1 C1 C2 -98.4(6) . . . . ?
N1 C1 C2 C2 179.6(5) . . . 2_676 ?
N2 N3 C4 C5 0.4(6) . . . . ?
Fe1 N3 C4 C5 -171.7(3) . . . . ?
N2 N1 C5 C4 1.2(6) . . . . ?
C1 N1 C5 C4 170.9(5) . . . . ?
N2 N1 C5 C6 179.0(5) . . . . ?
C1 N1 C5 C6 -11.3(9) . . . . ?
N3 C4 C5 N1 -0.9(6) . . . . ?
N3 C4 C5 C6 -178.5(6) . . . . ?
N1 C5 C6 C7 -71.9(7) . . . . ?
C4 C5 C6 C7 105.3(7) . . . . ?
C65 N61 N62 N63 0.2(5) . . . . ?
C61 N61 N62 N63 179.4(4) . . . . ?
N61 N62 N63 C64 -0.5(5) . . . . ?
N61 N62 N63 Fe1 -173.0(3) . . . 1_545 ?
N62 N61 C61 C62 101.3(5) . . . . ?
C65 N61 C61 C62 -79.6(6) . . . . ?
N61 C61 C62 C52 -63.5(6) . . . . ?
C51 C52 C62 C61 178.9(4) . . . . ?
N62 N63 C64 C65 0.7(6) . . . . ?
Fe1 N63 C64 C65 172.6(3) 1_545 . . . ?
N62 N61 C65 C64 0.2(5) . . . . ?
C61 N61 C65 C64 -178.9(5) . . . . ?
N62 N61 C65 C66 177.2(5) . . . . ?
C61 N61 C65 C66 -1.9(8) . . . . ?
N63 C64 C65 N61 -0.5(6) . . . . ?
N63 C64 C65 C66 -177.2(5) . . . . ?
N61 C65 C66 C67 -176.2(5) . . . . ?
C64 C65 C66 C67 -0.2(9) . . . . ?
O13 S1 C1S F12 58.9(5) . . . . ?
O12 S1 C1S F12 179.3(5) . . . . ?
O11 S1 C1S F12 -60.4(5) . . . . ?
O13 S1 C1S F13 -62.9(5) . . . . ?
O12 S1 C1S F13 57.5(5) . . . . ?
O11 S1 C1S F13 177.8(5) . . . . ?
O13 S1 C1S F11 177.1(5) . . . . ?
O12 S1 C1S F11 -62.5(5) . . . . ?
O11 S1 C1S F11 57.8(5) . . . . ?
O22 S2 C2S F22 -61.4(12) . . . . ?
O23 S2 C2S F22 63.9(11) . . . . ?
O21 S2 C2S F22 179.6(10) . . . . ?
O22 S2 C2S F21 60.5(12) . . . . ?
O23 S2 C2S F21 -174.3(10) . . . . ?
O21 S2 C2S F21 -58.5(11) . . . . ?
O22 S2 C2S F23 176.5(11) . . . . ?
O23 S2 C2S F23 -58.3(11) . . . . ?
O21 S2 C2S F23 57.5(11) . . . . ?
O62 S6 C6S F62 -77(2) . . . . ?
O63 S6 C6S F62 45(2) . . . . ?
O61 S6 C6S F62 162(2) . . . . ?
O62 S6 C6S F61 165.5(19) . . . . ?
O63 S6 C6S F61 -72(2) . . . . ?
O61 S6 C6S F61 44(2) . . . . ?
O62 S6 C6S F63 49(2) . . . . ?
O63 S6 C6S F63 171(2) . . . . ?
O61 S6 C6S F63 -72(2) . . . . ?
O52 S5 C5S F52 56.1(19) . . . . ?
O53 S5 C5S F52 -67.0(18) . . . . ?
O51 S5 C5S F52 176.8(18) . . . . ?
O52 S5 C5S F51 -63.3(18) . . . . ?
O53 S5 C5S F51 173.6(17) . . . . ?
O51 S5 C5S F51 57.4(17) . . . . ?
O52 S5 C5S F53 -179.8(17) . . . . ?
O53 S5 C5S F53 57.1(17) . . . . ?
O51 S5 C5S F53 -59.1(17) . . . . ?
O33 S3 C3S F32 57.6(12) . . . . ?
O32 S3 C3S F32 179.0(12) . . . . ?
O31 S3 C3S F32 -59.4(13) . . . . ?
O33 S3 C3S F31 -63.6(11) . . . . ?
O32 S3 C3S F31 57.9(12) . . . . ?
O31 S3 C3S F31 179.5(12) . . . . ?
O33 S3 C3S F33 -179.3(10) . . . . ?
O32 S3 C3S F33 -57.9(12) . . . . ?
O31 S3 C3S F33 63.7(12) . . . . ?
O43 S4 C4S F42 -43.8(11) . . . . ?
O42 S4 C4S F42 -166.3(11) . . . . ?
O41 S4 C4S F42 76.1(10) . . . . ?
O43 S4 C4S F43 -175.3(9) . . . . ?
O42 S4 C4S F43 62.3(11) . . . . ?
O41 S4 C4S F43 -55.3(10) . . . . ?
O43 S4 C4S F41 66.9(10) . . . . ?
O42 S4 C4S F41 -55.5(11) . . . . ?
O41 S4 C4S F41 -173.1(9) . . . . ?
O72 S7 C7S F72 -165.4(16) . . . . ?
O73 S7 C7S F72 76.6(18) . . . . ?
O71 S7 C7S F72 -42.8(16) . . . . ?
O72 S7 C7S F73 -37.6(16) . . . . ?
O73 S7 C7S F73 -155.5(16) . . . . ?
O71 S7 C7S F73 85.0(15) . . . . ?
O72 S7 C7S F71 76.0(15) . . . . ?
O73 S7 C7S F71 -42.0(16) . . . . ?
O71 S7 C7S F71 -161.4(14) . . . . ?

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.065



# start Validation Reply Form
_vrf_PLAT029_8_rb18_pm30_4b_8_210k 
;
PROBLEM: _diffrn_measured_fraction_theta_full value 
Low .      0.701 Why?  
RESPONSE: Data collection was performed by rotation around the 
spindle axis only. The measurement is complete up to STh/L=0.86.
;
_vrf_PLAT910_8_rb18_pm30_4b_8_210k 
;
PROBLEM: Missing # of FCF Reflection(s) Below 
Theta(Min).         30 Note  
RESPONSE: Analysis of the diffraction pattern revealed that the 
reflections with the lowest values of the theta angle were 
eliminated by beamstop.
;
_vrf_PLAT911_8_rb18_pm30_4b_8_210k 
;
PROBLEM: Missing FCF Refl Between Thmin & 
STh/L=    0.584       3540 Report
RESPONSE: Data collection was performed by rotation around the 
spindle axis only. The measurement is complete up to STh/L=0.86.
;
# 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_5_rb18_pm30_2a_5_160k
_database_code_depnum_ccdc_archive 'CCDC 1905018'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia Katowice
Poland
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-05-14 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         
;
C28 H46 Fe N14, 2(C F3 O3 S), 4(C2 H3 N)
;
_chemical_formula_sum            'C38 H58 F6 Fe N18 O6 S2'
_chemical_formula_weight         1096.99

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.8402(6)
_cell_length_b                   11.9712(7)
_cell_length_c                   11.8910(7)
_cell_angle_alpha                69.846(6)
_cell_angle_beta                 62.779(6)
_cell_angle_gamma                61.129(6)
_cell_volume                     1295.84(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    4814
_cell_measurement_theta_min      3.3450
_cell_measurement_theta_max      33.1300

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.454
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86686
_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      160(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            10706
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.335
_diffrn_reflns_theta_max         26.372
_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             5290
_reflns_number_gt                4355
_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, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+0.5702P] 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         5290
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_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
Fe1 Fe 0.000000 1.000000 0.500000 0.02041(12) Uani 1 2 d S . P . .
N11 N 0.15613(18) 0.63911(16) 0.41024(17) 0.0260(4) Uani 1 1 d . . . . .
N13 N 0.08752(17) 0.83689(16) 0.41884(17) 0.0261(4) Uani 1 1 d . . . . .
N12 N 0.09340(18) 0.72366(17) 0.49094(17) 0.0273(4) Uani 1 1 d . . . . .
C11 C 0.1768(2) 0.5031(2) 0.4615(2) 0.0315(5) Uani 1 1 d . . . . .
H11A H 0.169520 0.485198 0.551744 0.038 Uiso 1 1 calc R U . . .
H11B H 0.271051 0.447862 0.412399 0.038 Uiso 1 1 calc R U . . .
C12 C 0.0730(2) 0.4676(2) 0.4551(2) 0.0305(5) Uani 1 1 d . . . . .
H12A H 0.101022 0.372741 0.477563 0.037 Uiso 1 1 calc R U . . .
H12B H 0.074171 0.493152 0.366204 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1464(2) 0.8232(2) 0.2932(2) 0.0276(4) Uani 1 1 d . . . . .
H14 H 0.154635 0.890675 0.222462 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1919(2) 0.6962(2) 0.2858(2) 0.0280(4) Uani 1 1 d . . . . .
C16 C 0.2655(3) 0.6238(2) 0.1757(2) 0.0393(6) Uani 1 1 d . . . . .
H16A H 0.196650 0.617983 0.155005 0.047 Uiso 1 1 calc R U . . .
H16B H 0.325644 0.534774 0.201614 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3522(3) 0.6855(2) 0.0569(2) 0.0421(6) Uani 1 1 d . . . . .
H17A H 0.293920 0.774503 0.031780 0.063 Uiso 1 1 calc R U . . .
H17B H 0.393838 0.636211 -0.012802 0.063 Uiso 1 1 calc R U . . .
H17C H 0.425151 0.685723 0.074688 0.063 Uiso 1 1 calc R U . . .
N1 N 0.29658(17) 1.12330(16) 0.20047(16) 0.0253(4) Uani 1 1 d . . . . .
N2 N 0.19886(18) 1.07498(16) 0.24859(17) 0.0267(4) Uani 1 1 d . . . . .
N3 N 0.16377(18) 1.05396(16) 0.37453(16) 0.0257(4) Uani 1 1 d . . . . .
C1 C 0.3552(2) 1.1609(2) 0.0607(2) 0.0296(5) Uani 1 1 d . . . . .
H1A H 0.359399 1.246149 0.043292 0.036 Uiso 1 1 calc R U . . .
H1B H 0.292696 1.170561 0.021201 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4990(2) 1.0646(2) -0.0027(2) 0.0304(5) Uani 1 1 d . . . . .
H2A H 0.536228 1.101851 -0.093379 0.036 Uiso 1 1 calc R U . . .
H2B H 0.560380 1.050666 0.040258 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2390(2) 1.08851(19) 0.4050(2) 0.0266(4) Uani 1 1 d . . . . .
H4 H 0.233285 1.082262 0.489136 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3243(2) 1.1338(2) 0.2940(2) 0.0261(4) Uani 1 1 d . . . . .
C6 C 0.4215(2) 1.1924(2) 0.2691(2) 0.0328(5) Uani 1 1 d . . . . .
H6A H 0.386672 1.284048 0.229668 0.039 Uiso 1 1 calc R U . . .
H6B H 0.512659 1.146888 0.207689 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4383(2) 1.1845(2) 0.3915(2) 0.0354(5) Uani 1 1 d . . . . .
H7A H 0.347143 1.218330 0.456834 0.053 Uiso 1 1 calc R U . . .
H7B H 0.490332 1.235785 0.373899 0.053 Uiso 1 1 calc R U . . .
H7C H 0.488145 1.094205 0.422413 0.053 Uiso 1 1 calc R U . . .
N23 N -0.09933(19) 1.09856(18) 0.37382(18) 0.0304(4) Uani 1 1 d . . . . .
C23 C -0.1542(2) 1.1510(2) 0.3018(2) 0.0316(5) Uani 1 1 d . . . . .
C231 C -0.2250(3) 1.2183(3) 0.2104(2) 0.0417(6) Uani 1 1 d . . . . .
H23A H -0.252985 1.160103 0.197676 0.063 Uiso 1 1 calc R U . . .
H23B H -0.162879 1.246500 0.128498 0.063 Uiso 1 1 calc R U . . .
H23C H -0.306811 1.293858 0.243293 0.063 Uiso 1 1 calc R U . . .
S1 S 0.76917(6) 0.84506(5) 0.24569(5) 0.03338(15) Uani 1 1 d . . . . .
C1S C 0.8938(2) 0.8591(2) 0.0853(2) 0.0360(5) Uani 1 1 d . . . . .
F2 F 0.92526(17) 0.76799(16) 0.02284(15) 0.0547(4) Uani 1 1 d . . . . .
F3 F 1.00962(17) 0.8500(2) 0.08573(18) 0.0726(6) Uani 1 1 d . . . . .
F4 F 0.84556(19) 0.97139(17) 0.01551(15) 0.0630(5) Uani 1 1 d . . . . .
O1 O 0.7538(2) 0.94466(19) 0.29814(18) 0.0523(5) Uani 1 1 d . . . . .
O2 O 0.8361(3) 0.71796(19) 0.30219(19) 0.0799(8) Uani 1 1 d . . . . .
O3 O 0.6521(2) 0.8672(3) 0.2215(2) 0.0687(7) Uani 1 1 d . . . . .
C99 C 0.0287(6) 0.4575(4) 0.1479(4) 0.0835(13) Uani 1 1 d . . . . .
N99 N 0.1408(5) 0.4565(4) 0.1025(5) 0.1107(15) Uani 1 1 d . . . . .
C98 C -0.1117(5) 0.4628(4) 0.2004(3) 0.0835(12) Uani 1 1 d . . . . .
H98A H -0.175273 0.539061 0.242799 0.125 Uiso 1 1 calc R U . . .
H98B H -0.116204 0.384725 0.262679 0.125 Uiso 1 1 calc R U . . .
H98C H -0.137857 0.468232 0.130901 0.125 Uiso 1 1 calc R U . . .
N89 N 0.5187(3) 0.5052(3) 0.3225(3) 0.0692(8) Uani 1 1 d . . . . .
C89 C 0.4865(3) 0.5994(3) 0.3536(3) 0.0471(6) Uani 1 1 d . . . . .
C88 C 0.4435(3) 0.7192(3) 0.3950(3) 0.0515(7) Uani 1 1 d . . . . .
H88A H 0.353202 0.778878 0.388482 0.077 Uiso 1 1 calc R U . . .
H88B H 0.511198 0.758324 0.340426 0.077 Uiso 1 1 calc R U . . .
H88C H 0.437190 0.701089 0.484156 0.077 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
Fe1 N23 2.020(2) 2_576 ?
Fe1 N23 2.020(2) . ?
Fe1 N13 2.0610(17) . ?
Fe1 N13 2.0611(17) 2_576 ?
Fe1 N3 2.0742(17) . ?
Fe1 N3 2.0742(17) 2_576 ?
N11 N12 1.337(2) . ?
N11 C15 1.358(3) . ?
N11 C11 1.466(3) . ?
N13 N12 1.319(2) . ?
N13 C14 1.360(3) . ?
C11 C12 1.519(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C12 1.523(4) 2_566 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.367(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.494(3) . ?
C16 C17 1.510(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N1 N2 1.347(2) . ?
N1 C5 1.353(3) . ?
N1 C1 1.476(3) . ?
N2 N3 1.323(2) . ?
N3 C4 1.360(3) . ?
C1 C2 1.525(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C2 1.514(4) 2_675 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.369(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.493(3) . ?
C6 C7 1.521(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N23 C23 1.138(3) . ?
C23 C231 1.453(3) . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
S1 O2 1.419(2) . ?
S1 O3 1.425(2) . ?
S1 O1 1.4290(18) . ?
S1 C1S 1.812(2) . ?
C1S F4 1.321(3) . ?
C1S F3 1.325(3) . ?
C1S F2 1.339(3) . ?
C99 N99 1.178(6) . ?
C99 C98 1.460(7) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N89 C89 1.138(4) . ?
C89 C88 1.453(4) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

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
N23 Fe1 N23 180.0 2_576 . ?
N23 Fe1 N13 90.68(7) 2_576 . ?
N23 Fe1 N13 89.32(7) . . ?
N23 Fe1 N13 89.32(7) 2_576 2_576 ?
N23 Fe1 N13 90.68(7) . 2_576 ?
N13 Fe1 N13 180.0 . 2_576 ?
N23 Fe1 N3 89.86(7) 2_576 . ?
N23 Fe1 N3 90.14(7) . . ?
N13 Fe1 N3 91.23(6) . . ?
N13 Fe1 N3 88.77(6) 2_576 . ?
N23 Fe1 N3 90.14(7) 2_576 2_576 ?
N23 Fe1 N3 89.85(7) . 2_576 ?
N13 Fe1 N3 88.77(6) . 2_576 ?
N13 Fe1 N3 91.23(6) 2_576 2_576 ?
N3 Fe1 N3 180.0 . 2_576 ?
N12 N11 C15 112.08(17) . . ?
N12 N11 C11 119.55(17) . . ?
C15 N11 C11 128.37(18) . . ?
N12 N13 C14 109.44(17) . . ?
N12 N13 Fe1 120.93(13) . . ?
C14 N13 Fe1 129.63(14) . . ?
N13 N12 N11 106.15(16) . . ?
N11 C11 C12 112.77(17) . . ?
N11 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N11 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C12 112.8(2) . 2_566 ?
C11 C12 H12A 109.0 . . ?
C12 C12 H12A 109.0 2_566 . ?
C11 C12 H12B 109.0 . . ?
C12 C12 H12B 109.0 2_566 . ?
H12A C12 H12B 107.8 . . ?
N13 C14 C15 108.60(18) . . ?
N13 C14 H14 125.7 . . ?
C15 C14 H14 125.7 . . ?
N11 C15 C14 103.73(18) . . ?
N11 C15 C16 123.34(19) . . ?
C14 C15 C16 132.9(2) . . ?
C15 C16 C17 113.42(19) . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 N1 C5 111.85(17) . . ?
N2 N1 C1 119.52(17) . . ?
C5 N1 C1 128.60(18) . . ?
N3 N2 N1 105.98(16) . . ?
N2 N3 C4 109.49(17) . . ?
N2 N3 Fe1 122.96(13) . . ?
C4 N3 Fe1 127.07(14) . . ?
N1 C1 C2 113.80(18) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C2 C2 C1 113.2(2) 2_675 . ?
C2 C2 H2A 108.9 2_675 . ?
C1 C2 H2A 108.9 . . ?
C2 C2 H2B 108.9 2_675 . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
N3 C4 C5 108.48(18) . . ?
N3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
N1 C5 C4 104.20(18) . . ?
N1 C5 C6 123.53(19) . . ?
C4 C5 C6 132.13(19) . . ?
C5 C6 C7 111.89(19) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C23 N23 Fe1 178.12(18) . . ?
N23 C23 C231 179.6(3) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
O2 S1 O3 116.24(17) . . ?
O2 S1 O1 114.17(14) . . ?
O3 S1 O1 115.09(14) . . ?
O2 S1 C1S 103.17(13) . . ?
O3 S1 C1S 102.33(11) . . ?
O1 S1 C1S 103.19(12) . . ?
F4 C1S F3 106.6(2) . . ?
F4 C1S F2 106.39(19) . . ?
F3 C1S F2 108.2(2) . . ?
F4 C1S S1 111.68(17) . . ?
F3 C1S S1 112.24(17) . . ?
F2 C1S S1 111.38(16) . . ?
N99 C99 C98 177.8(5) . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N89 C89 C88 179.1(4) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

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
C14 N13 N12 N11 0.0(2) . . . . ?
Fe1 N13 N12 N11 -179.55(12) . . . . ?
C15 N11 N12 N13 0.3(2) . . . . ?
C11 N11 N12 N13 -179.12(16) . . . . ?
N12 N11 C11 C12 101.7(2) . . . . ?
C15 N11 C11 C12 -77.6(3) . . . . ?
N11 C11 C12 C12 -67.8(3) . . . 2_566 ?
N12 N13 C14 C15 -0.3(2) . . . . ?
Fe1 N13 C14 C15 179.22(14) . . . . ?
N12 N11 C15 C14 -0.5(2) . . . . ?
C11 N11 C15 C14 178.88(19) . . . . ?
N12 N11 C15 C16 178.9(2) . . . . ?
C11 N11 C15 C16 -1.7(3) . . . . ?
N13 C14 C15 N11 0.4(2) . . . . ?
N13 C14 C15 C16 -178.9(2) . . . . ?
N11 C15 C16 C17 -152.4(2) . . . . ?
C14 C15 C16 C17 26.8(4) . . . . ?
C5 N1 N2 N3 -0.1(2) . . . . ?
C1 N1 N2 N3 -178.25(16) . . . . ?
N1 N2 N3 C4 -0.1(2) . . . . ?
N1 N2 N3 Fe1 172.43(12) . . . . ?
N2 N1 C1 C2 -103.8(2) . . . . ?
C5 N1 C1 C2 78.5(3) . . . . ?
N1 C1 C2 C2 66.3(3) . . . 2_675 ?
N2 N3 C4 C5 0.4(2) . . . . ?
Fe1 N3 C4 C5 -171.83(13) . . . . ?
N2 N1 C5 C4 0.3(2) . . . . ?
C1 N1 C5 C4 178.24(19) . . . . ?
N2 N1 C5 C6 -175.85(19) . . . . ?
C1 N1 C5 C6 2.0(3) . . . . ?
N3 C4 C5 N1 -0.4(2) . . . . ?
N3 C4 C5 C6 175.3(2) . . . . ?
N1 C5 C6 C7 -176.90(19) . . . . ?
C4 C5 C6 C7 8.1(3) . . . . ?
O2 S1 C1S F4 177.13(19) . . . . ?
O3 S1 C1S F4 56.1(2) . . . . ?
O1 S1 C1S F4 -63.74(19) . . . . ?
O2 S1 C1S F3 -63.2(2) . . . . ?
O3 S1 C1S F3 175.7(2) . . . . ?
O1 S1 C1S F3 55.9(2) . . . . ?
O2 S1 C1S F2 58.3(2) . . . . ?
O3 S1 C1S F2 -62.7(2) . . . . ?
O1 S1 C1S F2 177.47(17) . . . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.058


# start Validation Reply Form
_vrf_PLAT232_5_rb18_pm30_2a_5_160k 
;
PROBLEM: Hirshfeld Test Diff (M-X)  
Fe1      --N3       .       11.9 s.u
RESPONSE: It is connected with the occurrence of the 
spin crossover phenomenon (different Fe-N bond length in the high 
and low spin state).
;
# 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_7_rb18_pm30_2a_7_195k
_database_code_depnum_ccdc_archive 'CCDC 1905020'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia Katowice
Poland
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-05-14 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         
;
C28 H46 Fe N14, 2(C F3 O3 S), 4(C2 H3 N)
;
_chemical_formula_sum            'C38 H58 F6 Fe N18 O6 S2'
_chemical_formula_weight         1096.99

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.9565(5)
_cell_length_b                   12.0756(8)
_cell_length_c                   11.9872(8)
_cell_angle_alpha                69.006(7)
_cell_angle_beta                 62.644(6)
_cell_angle_gamma                60.642(6)
_cell_volume                     1319.85(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    195(1)
_cell_measurement_reflns_used    4578
_cell_measurement_theta_min      3.3220
_cell_measurement_theta_max      30.8180

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.446
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83882
_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      195(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            10945
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.990
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5372
_reflns_number_gt                4213
_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, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+0.5766P] 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         5372
_refine_ls_number_parameters     346
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

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 0.000000 1.000000 0.500000 0.02751(13) Uani 1 2 d S . P . .
N11 N 0.15783(19) 0.63574(16) 0.40885(18) 0.0318(4) Uani 1 1 d . . . . .
N13 N 0.09035(18) 0.83220(16) 0.41620(18) 0.0319(4) Uani 1 1 d . . . . .
N12 N 0.09378(19) 0.71940(17) 0.48886(18) 0.0337(4) Uani 1 1 d . . . . .
C11 C 0.1768(2) 0.5001(2) 0.4609(2) 0.0394(5) Uani 1 1 d . . . . .
H11A H 0.170310 0.481086 0.550687 0.047 Uiso 1 1 calc R U . . .
H11B H 0.269713 0.444298 0.412309 0.047 Uiso 1 1 calc R U . . .
C12 C 0.0721(2) 0.4679(2) 0.4554(2) 0.0383(5) Uani 1 1 d . . . . .
H12A H 0.099335 0.373286 0.477599 0.046 Uiso 1 1 calc R U . . .
H12B H 0.072355 0.495156 0.366992 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1520(2) 0.8190(2) 0.2921(2) 0.0347(5) Uani 1 1 d . . . . .
H14 H 0.162898 0.886216 0.221423 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1960(2) 0.6929(2) 0.2855(2) 0.0345(5) Uani 1 1 d . . . . .
C16 C 0.2719(3) 0.6212(3) 0.1766(3) 0.0517(7) Uani 1 1 d . . . . .
H16A H 0.205064 0.614179 0.155204 0.062 Uiso 1 1 calc R U . . .
H16B H 0.332276 0.532619 0.203700 0.062 Uiso 1 1 calc R U . . .
C17 C 0.3570(3) 0.6829(3) 0.0591(3) 0.0547(7) Uani 1 1 d . . . . .
H17A H 0.298470 0.771217 0.032295 0.082 Uiso 1 1 calc R U . . .
H17B H 0.400384 0.633096 -0.009382 0.082 Uiso 1 1 calc R U . . .
H17C H 0.427882 0.684582 0.077578 0.082 Uiso 1 1 calc R U . . .
N1 N 0.30096(18) 1.12468(17) 0.19675(17) 0.0319(4) Uani 1 1 d . . . . .
N2 N 0.20480(19) 1.07603(17) 0.24495(18) 0.0342(4) Uani 1 1 d . . . . .
N3 N 0.17005(19) 1.05429(17) 0.37014(18) 0.0329(4) Uani 1 1 d . . . . .
C1 C 0.3595(2) 1.1617(2) 0.0576(2) 0.0377(5) Uani 1 1 d . . . . .
H1A H 0.365750 1.245685 0.039110 0.045 Uiso 1 1 calc R U . . .
H1B H 0.296609 1.173535 0.018344 0.045 Uiso 1 1 calc R U . . .
C2 C 0.5008(2) 1.0637(2) -0.0040(2) 0.0388(5) Uani 1 1 d . . . . .
H2A H 0.538148 1.100242 -0.094781 0.047 Uiso 1 1 calc R U . . .
H2B H 0.562694 1.048029 0.038357 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2434(2) 1.0895(2) 0.4000(2) 0.0335(5) Uani 1 1 d . . . . .
H4 H 0.237235 1.083395 0.483712 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3276(2) 1.1354(2) 0.2895(2) 0.0322(5) Uani 1 1 d . . . . .
C6 C 0.4236(3) 1.1932(2) 0.2650(2) 0.0418(6) Uani 1 1 d . . . . .
H6A H 0.388086 1.285222 0.226216 0.050 Uiso 1 1 calc R U . . .
H6B H 0.513732 1.148866 0.203396 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4417(3) 1.1827(3) 0.3863(3) 0.0473(6) Uani 1 1 d . . . . .
H7A H 0.351708 1.217197 0.451226 0.071 Uiso 1 1 calc R U . . .
H7B H 0.494901 1.232072 0.368315 0.071 Uiso 1 1 calc R U . . .
H7C H 0.490279 1.091934 0.417664 0.071 Uiso 1 1 calc R U . . .
N23 N -0.1045(2) 1.10613(19) 0.3668(2) 0.0387(5) Uani 1 1 d . . . . .
C23 C -0.1570(3) 1.1584(2) 0.2931(2) 0.0424(6) Uani 1 1 d . . . . .
C231 C -0.2265(3) 1.2255(3) 0.2011(3) 0.0608(8) Uani 1 1 d . . . . .
H23A H -0.251416 1.166554 0.187209 0.091 Uiso 1 1 calc R U . . .
H23B H -0.165587 1.255628 0.120286 0.091 Uiso 1 1 calc R U . . .
H23C H -0.309520 1.299513 0.233618 0.091 Uiso 1 1 calc R U . . .
O2 O 0.8342(4) 0.7179(2) 0.3024(2) 0.1104(11) Uani 1 1 d . . . . .
O3 O 0.6519(2) 0.8718(3) 0.2228(2) 0.0879(8) Uani 1 1 d . . . . .
S1A S 0.76912(8) 0.84614(7) 0.24685(7) 0.0445(2) Uani 0.9159(13) 1 d D . P A 1
O1A O 0.7555(3) 0.9418(3) 0.3003(3) 0.0754(9) Uani 0.9159(13) 1 d D . P A 1
C1A C 0.8919(3) 0.8613(3) 0.0881(3) 0.0491(7) Uani 0.9159(13) 1 d D . P A 1
F1A F 0.9206(2) 0.7730(2) 0.0255(2) 0.0743(6) Uani 0.9159(13) 1 d D . P A 1
F2A F 1.0083(2) 0.8474(3) 0.0880(2) 0.0955(9) Uani 0.9159(13) 1 d D . P A 1
F3A F 0.8451(3) 0.9743(2) 0.0187(2) 0.0841(7) Uani 0.9159(13) 1 d D . P A 1
S1B S 0.7974(8) 0.7855(7) 0.1887(7) 0.0445(2) Uani 0.0841(13) 1 d D . P A 2
O1B O 0.864(3) 0.743(3) 0.0707(18) 0.0754(9) Uani 0.0841(13) 1 d D . P A 2
C1B C 0.8489(18) 0.9117(14) 0.1649(16) 0.0491(7) Uani 0.0841(13) 1 d D . P A 2
F1B F 0.793(3) 0.957(3) 0.274(2) 0.0743(6) Uani 0.0841(13) 1 d D . P A 2
F2B F 0.9809(17) 0.878(3) 0.130(3) 0.0955(9) Uani 0.0841(13) 1 d D . P A 2
F3B F 0.804(3) 1.0120(17) 0.082(2) 0.0841(7) Uani 0.0841(13) 1 d D . P A 2
C99 C 0.0504(8) 0.4554(4) 0.1384(5) 0.107(2) Uani 1 1 d . . . B 2
N99 N 0.1557(6) 0.4647(5) 0.0891(6) 0.140(2) Uani 1 1 d . . . B 2
C98 C -0.0863(7) 0.4519(5) 0.1965(4) 0.137(2) Uani 1 1 d . . . B 2
H98A H -0.152537 0.527770 0.237462 0.205 Uiso 1 1 calc R U . B 2
H98B H -0.084488 0.373479 0.260446 0.205 Uiso 1 1 calc R U . B 2
H98C H -0.113121 0.452291 0.130398 0.205 Uiso 1 1 calc R U . B 2
N89 N 0.5222(4) 0.5073(3) 0.3232(4) 0.0962(11) Uani 1 1 d . . . C 2
C89 C 0.4907(3) 0.6004(3) 0.3532(3) 0.0664(8) Uani 1 1 d . . . C 2
C88 C 0.4482(4) 0.7185(3) 0.3949(4) 0.0713(9) Uani 1 1 d . . . C 2
H88A H 0.358993 0.779286 0.387058 0.107 Uiso 1 1 calc R U . C 2
H88B H 0.515977 0.756895 0.341602 0.107 Uiso 1 1 calc R U . C 2
H88C H 0.441012 0.698914 0.484036 0.107 Uiso 1 1 calc R U . C 2


_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 N23 2.133(2) 2_576 ?
Fe1 N23 2.133(2) . ?
Fe1 N13 2.1440(17) 2_576 ?
Fe1 N13 2.1440(17) . ?
Fe1 N3 2.1573(18) . ?
Fe1 N3 2.1573(18) 2_576 ?
N11 N12 1.337(3) . ?
N11 C15 1.352(3) . ?
N11 C11 1.468(3) . ?
N13 N12 1.321(2) . ?
N13 C14 1.352(3) . ?
C11 C12 1.515(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C12 1.518(5) 2_566 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.366(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.493(3) . ?
C16 C17 1.500(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N1 N2 1.345(2) . ?
N1 C5 1.351(3) . ?
N1 C1 1.474(3) . ?
N2 N3 1.321(3) . ?
N3 C4 1.357(3) . ?
C1 C2 1.523(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C2 1.517(4) 2_675 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.368(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.489(3) . ?
C6 C7 1.519(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N23 C23 1.137(3) . ?
C23 C231 1.452(4) . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
O2 S1A 1.415(2) . ?
O2 S1B 1.456(8) . ?
O3 S1A 1.423(2) . ?
O3 S1B 1.468(8) . ?
S1A O1A 1.422(3) . ?
S1A C1A 1.805(3) . ?
C1A F3A 1.316(3) . ?
C1A F2A 1.317(3) . ?
C1A F1A 1.339(3) . ?
S1B O1B 1.409(10) . ?
S1B C1B 1.797(9) . ?
C1B F2B 1.309(10) . ?
C1B F3B 1.315(10) . ?
C1B F1B 1.342(10) . ?
C99 N99 1.165(8) . ?
C99 C98 1.469(8) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N89 C89 1.134(4) . ?
C89 C88 1.452(5) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

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
N23 Fe1 N23 180.0 2_576 . ?
N23 Fe1 N13 89.26(7) 2_576 2_576 ?
N23 Fe1 N13 90.74(7) . 2_576 ?
N23 Fe1 N13 90.74(7) 2_576 . ?
N23 Fe1 N13 89.26(7) . . ?
N13 Fe1 N13 180.00(9) 2_576 . ?
N23 Fe1 N3 89.67(7) 2_576 . ?
N23 Fe1 N3 90.33(7) . . ?
N13 Fe1 N3 89.28(7) 2_576 . ?
N13 Fe1 N3 90.72(7) . . ?
N23 Fe1 N3 90.33(7) 2_576 2_576 ?
N23 Fe1 N3 89.67(7) . 2_576 ?
N13 Fe1 N3 90.72(7) 2_576 2_576 ?
N13 Fe1 N3 89.28(7) . 2_576 ?
N3 Fe1 N3 180.0 . 2_576 ?
N12 N11 C15 112.11(17) . . ?
N12 N11 C11 119.23(18) . . ?
C15 N11 C11 128.65(19) . . ?
N12 N13 C14 109.67(17) . . ?
N12 N13 Fe1 120.54(14) . . ?
C14 N13 Fe1 129.77(14) . . ?
N13 N12 N11 105.83(17) . . ?
N11 C11 C12 112.71(19) . . ?
N11 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N11 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C12 113.3(2) . 2_566 ?
C11 C12 H12A 108.9 . . ?
C12 C12 H12A 108.9 2_566 . ?
C11 C12 H12B 108.9 . . ?
C12 C12 H12B 108.9 2_566 . ?
H12A C12 H12B 107.7 . . ?
N13 C14 C15 108.5(2) . . ?
N13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
N11 C15 C14 103.88(19) . . ?
N11 C15 C16 123.2(2) . . ?
C14 C15 C16 132.9(2) . . ?
C15 C16 C17 113.9(2) . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 N1 C5 111.81(18) . . ?
N2 N1 C1 119.46(18) . . ?
C5 N1 C1 128.70(19) . . ?
N3 N2 N1 106.12(17) . . ?
N2 N3 C4 109.31(18) . . ?
N2 N3 Fe1 122.95(14) . . ?
C4 N3 Fe1 127.08(15) . . ?
N1 C1 C2 113.8(2) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C2 C2 C1 113.0(2) 2_675 . ?
C2 C2 H2A 109.0 2_675 . ?
C1 C2 H2A 109.0 . . ?
C2 C2 H2B 109.0 2_675 . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N3 C4 C5 108.7(2) . . ?
N3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
N1 C5 C4 104.08(19) . . ?
N1 C5 C6 123.8(2) . . ?
C4 C5 C6 132.0(2) . . ?
C5 C6 C7 112.1(2) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C23 N23 Fe1 177.12(19) . . ?
N23 C23 C231 178.9(3) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
O2 S1A O1A 114.2(2) . . ?
O2 S1A O3 115.8(2) . . ?
O1A S1A O3 115.06(19) . . ?
O2 S1A C1A 103.25(16) . . ?
O1A S1A C1A 103.55(15) . . ?
O3 S1A C1A 102.44(14) . . ?
F3A C1A F2A 107.2(3) . . ?
F3A C1A F1A 106.1(3) . . ?
F2A C1A F1A 107.6(3) . . ?
F3A C1A S1A 111.9(2) . . ?
F2A C1A S1A 112.6(2) . . ?
F1A C1A S1A 111.1(2) . . ?
O1B S1B O2 126.4(16) . . ?
O1B S1B O3 118.0(17) . . ?
O2 S1B O3 110.7(5) . . ?
O1B S1B C1B 105.6(10) . . ?
O2 S1B C1B 92.7(7) . . ?
O3 S1B C1B 92.7(7) . . ?
F2B C1B F3B 107.9(14) . . ?
F2B C1B F1B 105.3(13) . . ?
F3B C1B F1B 105.2(13) . . ?
F2B C1B S1B 115.3(12) . . ?
F3B C1B S1B 112.2(11) . . ?
F1B C1B S1B 110.2(12) . . ?
N99 C99 C98 176.4(6) . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N89 C89 C88 178.5(4) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

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
C14 N13 N12 N11 -0.2(2) . . . . ?
Fe1 N13 N12 N11 -178.95(13) . . . . ?
C15 N11 N12 N13 0.1(2) . . . . ?
C11 N11 N12 N13 -179.29(18) . . . . ?
N12 N11 C11 C12 99.7(2) . . . . ?
C15 N11 C11 C12 -79.5(3) . . . . ?
N11 C11 C12 C12 -68.2(3) . . . 2_566 ?
N12 N13 C14 C15 0.2(3) . . . . ?
Fe1 N13 C14 C15 178.84(15) . . . . ?
N12 N11 C15 C14 0.1(3) . . . . ?
C11 N11 C15 C14 179.4(2) . . . . ?
N12 N11 C15 C16 178.7(2) . . . . ?
C11 N11 C15 C16 -2.0(4) . . . . ?
N13 C14 C15 N11 -0.2(3) . . . . ?
N13 C14 C15 C16 -178.6(3) . . . . ?
N11 C15 C16 C17 -153.8(2) . . . . ?
C14 C15 C16 C17 24.4(4) . . . . ?
C5 N1 N2 N3 -0.5(2) . . . . ?
C1 N1 N2 N3 -178.86(17) . . . . ?
N1 N2 N3 C4 0.3(2) . . . . ?
N1 N2 N3 Fe1 171.48(12) . . . . ?
N2 N1 C1 C2 -101.9(2) . . . . ?
C5 N1 C1 C2 80.0(3) . . . . ?
N1 C1 C2 C2 65.9(3) . . . 2_675 ?
N2 N3 C4 C5 0.0(2) . . . . ?
Fe1 N3 C4 C5 -170.73(14) . . . . ?
N2 N1 C5 C4 0.5(2) . . . . ?
C1 N1 C5 C4 178.7(2) . . . . ?
N2 N1 C5 C6 -176.3(2) . . . . ?
C1 N1 C5 C6 1.9(3) . . . . ?
N3 C4 C5 N1 -0.3(2) . . . . ?
N3 C4 C5 C6 176.1(2) . . . . ?
N1 C5 C6 C7 -175.5(2) . . . . ?
C4 C5 C6 C7 8.7(4) . . . . ?
O2 S1A C1A F3A 176.6(2) . . . . ?
O1A S1A C1A F3A -64.1(3) . . . . ?
O3 S1A C1A F3A 55.9(3) . . . . ?
O2 S1A C1A F2A -62.6(3) . . . . ?
O1A S1A C1A F2A 56.8(3) . . . . ?
O3 S1A C1A F2A 176.8(3) . . . . ?
O2 S1A C1A F1A 58.2(3) . . . . ?
O1A S1A C1A F1A 177.6(2) . . . . ?
O3 S1A C1A F1A -62.5(2) . . . . ?
O1B S1B C1B F2B -59(2) . . . . ?
O2 S1B C1B F2B 69.6(15) . . . . ?
O3 S1B C1B F2B -179.5(15) . . . . ?
O1B S1B C1B F3B 65(2) . . . . ?
O2 S1B C1B F3B -166.3(14) . . . . ?
O3 S1B C1B F3B -55.5(14) . . . . ?
O1B S1B C1B F1B -178(2) . . . . ?
O2 S1B C1B F1B -49.4(15) . . . . ?
O3 S1B C1B F1B 61.5(15) . . . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.052


# start Validation Reply Form
_vrf_PLAT232_7_rb18_pm30_2a_7_195k 
;
PROBLEM: Hirshfeld Test Diff (M-X)  
Fe1      --N23      .       13.3 s.u.  
RESPONSE: It is connected with the occurrence of the spin crossover 
phenomenon (different Fe-N bond length in the high and low spin state).
;
# 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_10_rb18_pm30_4b_18_270k
_database_code_depnum_ccdc_archive 'CCDC 1905023'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia Katowice
Poland
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-05-14 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         
;
C28 H46 Fe N14, 2(C F3 O3 S), 4(C2 H3 N)
;
_chemical_formula_sum            'C38 H58 F6 Fe N18 O6 S2'
_chemical_formula_weight         1096.99

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.890(2)
_cell_length_b                   12.0986(19)
_cell_length_c                   12.349(2)
_cell_angle_alpha                66.416(17)
_cell_angle_beta                 65.468(17)
_cell_angle_gamma                61.180(17)
_cell_volume                     1370.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    270(1)
_cell_measurement_reflns_used    1134
_cell_measurement_theta_min      3.4370
_cell_measurement_theta_max      20.7170

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.429
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78888
_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      270(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            5696
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.339
_diffrn_reflns_theta_max         24.451
_diffrn_reflns_theta_full        24.451
_diffrn_measured_fraction_theta_max 0.704
_diffrn_measured_fraction_theta_full 0.704
_diffrn_reflns_Laue_measured_fraction_max 0.704
_diffrn_reflns_Laue_measured_fraction_full 0.704
_diffrn_reflns_point_group_measured_fraction_max 0.704
_diffrn_reflns_point_group_measured_fraction_full 0.704
_reflns_number_total             3197
_reflns_number_gt                2148
_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, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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_number_reflns         3197
_refine_ls_number_parameters     333
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.1131
_refine_ls_wR_factor_ref         0.3468
_refine_ls_wR_factor_gt          0.3039
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_restrained_S_all      1.241
_refine_ls_shift/su_max          0.000
_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
Fe1 Fe 0.500000 0.000000 0.500000 0.0658(7) Uani 1 2 d S . P . .
N1 N 0.8089(7) 0.1126(7) 0.2231(7) 0.086(2) Uani 1 1 d . . . . .
N2 N 0.7078(7) 0.0701(7) 0.2679(7) 0.083(2) Uani 1 1 d . . . . .
N3 N 0.6657(6) 0.0602(6) 0.3875(6) 0.0719(18) Uani 1 1 d . . . . .
C1 C 0.8807(11) 0.1270(10) 0.0925(9) 0.107(3) Uani 1 1 d . . . . .
H1A H 0.880883 0.213094 0.072059 0.128 Uiso 1 1 calc R U . A 1
H1B H 0.811411 0.141473 0.060501 0.128 Uiso 1 1 calc R U . A 1
C2A C 1.008(8) 0.070(8) -0.010(8) 0.076(3) Uani 0.111(16) 1 d . . P B 1
H2A1 H 1.089273 0.052585 0.004874 0.092 Uiso 0.111(16) 1 calc R U P B 1
H2A2 H 1.003901 0.126945 -0.091135 0.092 Uiso 0.111(16) 1 calc R U P B 1
C2B C 0.9573(9) -0.0056(10) 0.0669(9) 0.076(3) Uani 0.889(16) 1 d . . P B 2
H2B1 H 0.895486 -0.044421 0.082359 0.092 Uiso 0.889(16) 1 calc R U P B 2
H2B2 H 1.014259 -0.061715 0.121316 0.092 Uiso 0.889(16) 1 calc R U P B 2
C4 C 0.7360(8) 0.0992(7) 0.4148(8) 0.072(2) Uani 1 1 d . . . . .
H4 H 0.723401 0.102254 0.493251 0.087 Uiso 1 1 calc R U . . .
C5 C 0.8270(8) 0.1331(8) 0.3146(9) 0.077(2) Uani 1 1 d . . . . .
C6 C 0.9287(13) 0.1892(14) 0.2846(12) 0.129(4) Uani 1 1 d . . . . .
H6A H 1.012569 0.141781 0.233247 0.154 Uiso 1 1 calc R U . . .
H6B H 0.898036 0.279526 0.238596 0.154 Uiso 1 1 calc R U . . .
C7 C 0.9510(11) 0.1818(12) 0.3976(13) 0.132(4) Uani 1 1 d . . . . .
H7A H 0.866656 0.206574 0.458191 0.198 Uiso 1 1 calc R U . . .
H7B H 0.993985 0.239842 0.378134 0.198 Uiso 1 1 calc R U . . .
H7C H 1.006619 0.094251 0.429388 0.198 Uiso 1 1 calc R U . . .
N11 N 0.3456(6) 0.3618(6) 0.5806(7) 0.0703(18) Uani 1 1 d . . . . .
N12 N 0.4068(6) 0.2813(6) 0.5069(6) 0.0679(17) Uani 1 1 d . . . . .
N13 N 0.4130(6) 0.1657(6) 0.5789(6) 0.0696(18) Uani 1 1 d . . . . .
C11 C 0.3245(9) 0.5006(8) 0.5245(10) 0.087(3) Uani 1 1 d . . . . .
H11A H 0.235280 0.554137 0.563799 0.104 Uiso 1 1 calc R U . . .
H11B H 0.332397 0.521423 0.437879 0.104 Uiso 1 1 calc R U . . .
C12 C 0.4308(8) 0.5309(8) 0.5398(9) 0.086(3) Uani 1 1 d . . . . .
H12A H 0.406033 0.624522 0.517450 0.103 Uiso 1 1 calc R U . . .
H12B H 0.431579 0.498137 0.625312 0.103 Uiso 1 1 calc R U . . .
C14 C 0.3527(8) 0.1742(8) 0.6987(8) 0.074(2) Uani 1 1 d . . . . .
H14 H 0.341674 0.106149 0.767083 0.089 Uiso 1 1 calc R U . . .
C15 C 0.3117(9) 0.3006(8) 0.6995(8) 0.078(2) Uani 1 1 d . . . . .
C16 C 0.2433(11) 0.3645(11) 0.8013(10) 0.110(3) Uani 1 1 d . . . . .
H16A H 0.310568 0.362610 0.827808 0.132 Uiso 1 1 calc R U . . .
H16B H 0.191355 0.455283 0.770018 0.132 Uiso 1 1 calc R U . . .
C17 C 0.1555(18) 0.3095(15) 0.9078(12) 0.169(6) Uani 1 1 d . . . . .
H17A H 0.104779 0.287811 0.881574 0.254 Uiso 1 1 calc R U . . .
H17B H 0.095788 0.371964 0.956082 0.254 Uiso 1 1 calc R U . . .
H17C H 0.207741 0.232284 0.956541 0.254 Uiso 1 1 calc R U . . .
N23 N 0.3953(7) 0.1150(7) 0.3567(7) 0.0785(19) Uani 1 1 d . . . . .
C23 C 0.3456(10) 0.1716(10) 0.2805(9) 0.086(3) Uani 1 1 d . . . . .
C231 C 0.2735(12) 0.2461(12) 0.1863(10) 0.124(4) Uani 1 1 d . . . . .
H23A H 0.283530 0.188162 0.144888 0.185 Uiso 1 1 calc R U . . .
H23B H 0.309180 0.310411 0.127864 0.185 Uiso 1 1 calc R U . . .
H23C H 0.180461 0.288430 0.224377 0.185 Uiso 1 1 calc R U . . .
S1A S 0.2853(5) 0.8462(5) 0.2400(4) 0.1238(16) Uani 0.766(5) 1 d D . P C 1
C1A C 0.386(3) 0.868(2) 0.090(2) 0.193(9) Uiso 0.766(5) 1 d D . P C 1
O1A O 0.3686(15) 0.7190(9) 0.2939(19) 0.257(9) Uiso 0.766(5) 1 d D . P C 1
O2A O 0.1595(10) 0.8542(16) 0.2447(18) 0.255(9) Uiso 0.766(5) 1 d D . P C 1
O3A O 0.2876(14) 0.9323(11) 0.2908(13) 0.173(4) Uiso 0.766(5) 1 d D . P C 1
F1A F 0.3856(19) 0.785(2) 0.0429(18) 0.253(7) Uiso 0.766(5) 1 d D . P C 1
F2A F 0.288(2) 0.9927(19) 0.046(2) 0.335(17) Uani 0.766(5) 1 d D . P C 1
F3A F 0.4915(17) 0.876(3) 0.0792(19) 0.297(14) Uani 0.766(5) 1 d D . P C 1
S1B S 0.3163(15) 0.7811(16) 0.1872(14) 0.1238(16) Uani 0.234(5) 1 d D . P C 2
C1B C 0.376(4) 0.906(4) 0.109(3) 0.193(9) Uiso 0.234(5) 1 d D . P C 2
O1B O 0.437(3) 0.676(3) 0.214(4) 0.173(4) Uiso 0.234(5) 1 d D . P C 2
O2B O 0.209(4) 0.807(5) 0.295(3) 0.255(9) Uiso 0.234(5) 1 d D . P C 2
O3B O 0.296(4) 0.750(4) 0.099(3) 0.173(4) Uiso 0.234(5) 1 d D . P C 2
F1B F 0.354(8) 0.951(5) -0.001(4) 0.253(7) Uiso 0.234(5) 1 d D . P C 2
F2B F 0.515(3) 0.816(6) 0.089(8) 0.45(11) Uiso 0.234(5) 1 d D . P C 2
F3B F 0.348(5) 0.977(4) 0.175(5) 0.22(2) Uiso 0.234(5) 1 d D . P C 2
C88 C 0.9514(15) 0.7202(14) 0.3980(14) 0.147(5) Uani 1 1 d . . . . .
H88A H 0.860031 0.767114 0.395534 0.221 Uiso 1 1 calc R U . . .
H88B H 1.001626 0.774279 0.345464 0.221 Uiso 1 1 calc R U . . .
H88C H 0.955311 0.696461 0.480735 0.221 Uiso 1 1 calc R U . . .
C89 C 1.0110(18) 0.596(3) 0.3532(16) 0.190(9) Uani 1 1 d . . . . .
N89 N 1.058(3) 0.483(4) 0.338(3) 0.37(2) Uani 1 1 d . . . . .
C98 C 0.481(2) 0.4260(19) 0.1816(16) 0.203(9) Uani 1 1 d . . . . .
H98A H 0.477862 0.372409 0.264029 0.305 Uiso 1 1 calc R U . . .
H98B H 0.468660 0.386428 0.135844 0.305 Uiso 1 1 calc R U . . .
H98C H 0.410880 0.510594 0.183764 0.305 Uiso 1 1 calc R U . . .
C99 C 0.604(2) 0.4387(14) 0.1255(15) 0.147(6) Uani 1 1 d . . . . .
N99 N 0.705(3) 0.4550(16) 0.0720(15) 0.221(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.155(6) . ?
Fe1 N3 2.155(6) 2_656 ?
Fe1 N13 2.183(6) . ?
Fe1 N13 2.183(6) 2_656 ?
Fe1 N23 2.192(9) 2_656 ?
Fe1 N23 2.192(9) . ?
N1 N2 1.353(9) . ?
N1 C5 1.365(11) . ?
N1 C1 1.461(11) . ?
N2 N3 1.322(9) . ?
N3 C4 1.333(10) . ?
C1 C2B 1.504(14) . ?
C1 C2A 1.57(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2A C2A 1.70(17) 2_755 ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C2B C2B 1.529(18) 2_755 ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C4 C5 1.334(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.510(12) . ?
C6 C7 1.486(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N11 N12 1.336(9) . ?
N11 C15 1.339(11) . ?
N11 C11 1.473(10) . ?
N12 N13 1.309(8) . ?
N13 C14 1.372(10) . ?
C11 C12 1.571(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C12 1.515(17) 2_666 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C15 1.366(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.470(13) . ?
C16 C17 1.446(16) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N23 C23 1.123(10) . ?
C23 C231 1.465(15) . ?
C231 H23A 0.9600 . ?
C231 H23B 0.9600 . ?
C231 H23C 0.9600 . ?
S1A O2A 1.428(2) . ?
S1A O3A 1.430(2) . ?
S1A O1A 1.432(2) . ?
S1A C1A 1.74(2) . ?
C1A F3A 1.25(3) . ?
C1A F1A 1.34(3) . ?
C1A F2A 1.45(3) . ?
S1B O3B 1.424(10) . ?
S1B O2B 1.426(10) . ?
S1B O1B 1.442(10) . ?
S1B C1B 1.73(3) . ?
C1B F3B 1.25(3) . ?
C1B F1B 1.34(3) . ?
C1B F2B 1.46(3) . ?
C88 C89 1.54(3) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 N89 1.26(3) . ?
C98 C99 1.39(3) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 N99 1.18(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N3 180.0 . 2_656 ?
N3 Fe1 N13 87.9(2) . . ?
N3 Fe1 N13 92.1(2) 2_656 . ?
N3 Fe1 N13 92.1(2) . 2_656 ?
N3 Fe1 N13 87.9(2) 2_656 2_656 ?
N13 Fe1 N13 180.0 . 2_656 ?
N3 Fe1 N23 88.6(3) . 2_656 ?
N3 Fe1 N23 91.4(3) 2_656 2_656 ?
N13 Fe1 N23 88.0(2) . 2_656 ?
N13 Fe1 N23 92.0(2) 2_656 2_656 ?
N3 Fe1 N23 91.4(3) . . ?
N3 Fe1 N23 88.6(3) 2_656 . ?
N13 Fe1 N23 92.0(2) . . ?
N13 Fe1 N23 88.0(2) 2_656 . ?
N23 Fe1 N23 180.0(4) 2_656 . ?
N2 N1 C5 110.6(6) . . ?
N2 N1 C1 118.7(8) . . ?
C5 N1 C1 130.7(7) . . ?
N3 N2 N1 105.9(6) . . ?
N2 N3 C4 108.8(6) . . ?
N2 N3 Fe1 119.9(5) . . ?
C4 N3 Fe1 131.2(6) . . ?
N1 C1 C2B 109.0(8) . . ?
N1 C1 C2A 148(3) . . ?
N1 C1 H1A 99.7 . . ?
C2A C1 H1A 99.7 . . ?
N1 C1 H1B 99.7 . . ?
C2A C1 H1B 99.7 . . ?
H1A C1 H1B 104.1 . . ?
C1 C2A C2A 100(6) . 2_755 ?
C1 C2A H2A1 111.8 . . ?
C2A C2A H2A1 111.8 2_755 . ?
C1 C2A H2A2 111.8 . . ?
C2A C2A H2A2 111.8 2_755 . ?
H2A1 C2A H2A2 109.5 . . ?
C1 C2B C2B 110.1(10) . 2_755 ?
C1 C2B H2B1 109.6 . . ?
C2B C2B H2B1 109.6 2_755 . ?
C1 C2B H2B2 109.6 . . ?
C2B C2B H2B2 109.6 2_755 . ?
H2B1 C2B H2B2 108.2 . . ?
N3 C4 C5 110.9(8) . . ?
N3 C4 H4 124.5 . . ?
C5 C4 H4 124.5 . . ?
C4 C5 N1 103.7(7) . . ?
C4 C5 C6 136.2(10) . . ?
N1 C5 C6 120.0(8) . . ?
C7 C6 C5 111.7(10) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N12 N11 C15 112.6(6) . . ?
N12 N11 C11 118.4(7) . . ?
C15 N11 C11 129.0(7) . . ?
N13 N12 N11 106.1(6) . . ?
N12 N13 C14 109.3(6) . . ?
N12 N13 Fe1 120.0(5) . . ?
C14 N13 Fe1 130.6(5) . . ?
N11 C11 C12 109.9(7) . . ?
N11 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N11 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C12 C12 C11 111.4(9) 2_666 . ?
C12 C12 H12A 109.4 2_666 . ?
C11 C12 H12A 109.4 . . ?
C12 C12 H12B 109.4 2_666 . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C15 C14 N13 107.8(7) . . ?
C15 C14 H14 126.1 . . ?
N13 C14 H14 126.1 . . ?
N11 C15 C14 104.1(7) . . ?
N11 C15 C16 124.6(8) . . ?
C14 C15 C16 131.3(9) . . ?
C17 C16 C15 116.3(9) . . ?
C17 C16 H16A 108.2 . . ?
C15 C16 H16A 108.2 . . ?
C17 C16 H16B 108.2 . . ?
C15 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 N23 Fe1 177.5(8) . . ?
N23 C23 C231 176.8(11) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
O2A S1A O3A 119.1(9) . . ?
O2A S1A O1A 114.1(2) . . ?
O3A S1A O1A 104.9(8) . . ?
O2A S1A C1A 111.1(12) . . ?
O3A S1A C1A 105.7(11) . . ?
O1A S1A C1A 100.0(11) . . ?
F3A C1A F1A 123(3) . . ?
F3A C1A F2A 112(2) . . ?
F1A C1A F2A 105(2) . . ?
F3A C1A S1A 113.4(17) . . ?
F1A C1A S1A 105.5(18) . . ?
F2A C1A S1A 93.7(18) . . ?
O3B S1B O2B 118.2(16) . . ?
O3B S1B O1B 104.7(14) . . ?
O2B S1B O1B 113.3(14) . . ?
O3B S1B C1B 107.1(15) . . ?
O2B S1B C1B 112.5(16) . . ?
O1B S1B C1B 99.1(14) . . ?
F3B C1B F1B 124(3) . . ?
F3B C1B F2B 112(3) . . ?
F1B C1B F2B 104(3) . . ?
F3B C1B S1B 113(2) . . ?
F1B C1B S1B 105(2) . . ?
F2B C1B S1B 93(2) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N89 C89 C88 169(2) . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N99 C99 C98 176(2) . . ?

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 -1.9(9) . . . . ?
C1 N1 N2 N3 177.0(8) . . . . ?
N1 N2 N3 C4 1.8(9) . . . . ?
N1 N2 N3 Fe1 178.4(5) . . . . ?
N2 N1 C1 C2B -67.2(12) . . . . ?
C5 N1 C1 C2B 111.5(10) . . . . ?
N2 N1 C1 C2A -101(6) . . . . ?
C5 N1 C1 C2A 78(6) . . . . ?
N1 C1 C2A C2A 62(10) . . . 2_755 ?
N1 C1 C2B C2B -175.2(9) . . . 2_755 ?
N2 N3 C4 C5 -1.1(9) . . . . ?
Fe1 N3 C4 C5 -177.2(5) . . . . ?
N3 C4 C5 N1 -0.1(9) . . . . ?
N3 C4 C5 C6 176.4(11) . . . . ?
N2 N1 C5 C4 1.3(9) . . . . ?
C1 N1 C5 C4 -177.6(9) . . . . ?
N2 N1 C5 C6 -176.0(9) . . . . ?
C1 N1 C5 C6 5.2(15) . . . . ?
C4 C5 C6 C7 14.2(19) . . . . ?
N1 C5 C6 C7 -169.7(9) . . . . ?
C15 N11 N12 N13 0.0(8) . . . . ?
C11 N11 N12 N13 179.8(6) . . . . ?
N11 N12 N13 C14 1.3(8) . . . . ?
N11 N12 N13 Fe1 178.1(4) . . . . ?
N12 N11 C11 C12 -102.0(8) . . . . ?
C15 N11 C11 C12 77.8(10) . . . . ?
N11 C11 C12 C12 70.0(12) . . . 2_666 ?
N12 N13 C14 C15 -2.0(9) . . . . ?
Fe1 N13 C14 C15 -178.4(5) . . . . ?
N12 N11 C15 C14 -1.2(9) . . . . ?
C11 N11 C15 C14 179.0(7) . . . . ?
N12 N11 C15 C16 -180.0(8) . . . . ?
C11 N11 C15 C16 0.2(14) . . . . ?
N13 C14 C15 N11 1.9(9) . . . . ?
N13 C14 C15 C16 -179.4(10) . . . . ?
N11 C15 C16 C17 148.7(12) . . . . ?
C14 C15 C16 C17 -29.7(19) . . . . ?
O2A S1A C1A F3A 172(2) . . . . ?
O3A S1A C1A F3A 42(2) . . . . ?
O1A S1A C1A F3A -67(2) . . . . ?
O2A S1A C1A F1A -50(2) . . . . ?
O3A S1A C1A F1A 179.1(17) . . . . ?
O1A S1A C1A F1A 70.4(19) . . . . ?
O2A S1A C1A F2A 55.8(17) . . . . ?
O3A S1A C1A F2A -74.7(16) . . . . ?
O1A S1A C1A F2A 176.6(14) . . . . ?
O3B S1B C1B F3B 153(4) . . . . ?
O2B S1B C1B F3B 21(4) . . . . ?
O1B S1B C1B F3B -98(4) . . . . ?
O3B S1B C1B F1B 14(3) . . . . ?
O2B S1B C1B F1B -118(4) . . . . ?
O1B S1B C1B F1B 122(3) . . . . ?
O3B S1B C1B F2B -92(4) . . . . ?
O2B S1B C1B F2B 137(4) . . . . ?
O1B S1B C1B F2B 17(3) . . . . ?

_refine_diff_density_max         0.796
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.100


# start Validation Reply Form
_vrf_PLAT029_10_rb18_pm30_4b_18_270k 
;
PROBLEM: _diffrn_measured_fraction_theta_full value 
Low .      0.704 Why?  
RESPONSE: Data collection was performed by rotation around the 
spindle axis only. The measurement is complete up to STh/L=0.86.
;
_vrf_PLAT234_10_rb18_pm30_4b_18_270k 
;
PROBLEM: Large Hirshfeld Difference C16  
    --C17      .       0.26 Ang.    
RESPONSE: After the cooling and heating cycles the quality of 
the single crystal was worse because of the phase transition.
;
_vrf_PLAT341_10_rb18_pm30_4b_18_270k 
;
PROBLEM: Low Bond Precision on  C-C Bonds ..
.............       0.02 Ang.    
RESPONSE: After the cooling and heating cycles the quality of 
the single crystal was worse because of the phase transition.
;
_vrf_PLAT911_10_rb18_pm30_4b_18_270k 
;
PROBLEM: Missing FCF Refl Between Thmin & 
STh/L=    0.582       1143 Report    
RESPONSE: Data collection was performed by rotation around the 
spindle axis only. The measurement is complete up to STh/L=0.86.
;
# 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_6_rb18_pm30_2a_6_100k
_database_code_depnum_ccdc_archive 'CCDC 1905019'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia Katowice
Poland
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-05-14 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         
;
C28 H46 Fe N14, 2(C F3 O3 S), 4(C2 H3 N)
;
_chemical_formula_sum            'C38 H58 F6 Fe N18 O6 S2'
_chemical_formula_weight         1096.99

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.7464(5)
_cell_length_b                   11.8983(7)
_cell_length_c                   11.7776(7)
_cell_angle_alpha                70.253(5)
_cell_angle_beta                 62.681(5)
_cell_angle_gamma                61.357(5)
_cell_volume                     1268.75(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    5887
_cell_measurement_theta_min      3.3690
_cell_measurement_theta_max      35.6700

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.464
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64614
_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                   '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            10412
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.371
_diffrn_reflns_theta_max         26.371
_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             5170
_reflns_number_gt                4465
_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, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+0.7178P] 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         5170
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_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
Fe1 Fe 0.000000 1.000000 0.500000 0.01238(11) Uani 1 2 d S . P . .
N11 N 0.15478(16) 0.64203(14) 0.41176(15) 0.0147(3) Uani 1 1 d . . . . .
N13 N 0.08553(15) 0.84089(14) 0.42112(15) 0.0143(3) Uani 1 1 d . . . . .
N12 N 0.09275(16) 0.72690(15) 0.49400(15) 0.0152(3) Uani 1 1 d . . . . .
C11 C 0.1768(2) 0.50533(17) 0.46292(19) 0.0187(4) Uani 1 1 d . . . . .
H11B H 0.167926 0.488211 0.554314 0.022 Uiso 1 1 calc R U . . .
H11A H 0.272471 0.450383 0.413694 0.022 Uiso 1 1 calc R U . . .
C12 C 0.07383(19) 0.46793(18) 0.45489(18) 0.0174(4) Uani 1 1 d . . . . .
H12A H 0.076062 0.493052 0.364952 0.021 Uiso 1 1 calc R U . . .
H12B H 0.102663 0.372695 0.476923 0.021 Uiso 1 1 calc R U . . .
C14 C 0.14272(19) 0.82732(18) 0.29431(17) 0.0160(4) Uani 1 1 d . . . . .
H14 H 0.149883 0.894964 0.223076 0.019 Uiso 1 1 calc R U . . .
C15 C 0.18839(19) 0.69915(18) 0.28668(18) 0.0157(4) Uani 1 1 d . . . . .
C16 C 0.2615(2) 0.62600(19) 0.17516(19) 0.0226(4) Uani 1 1 d . . . . .
H16A H 0.191387 0.620634 0.154847 0.027 Uiso 1 1 calc R U . . .
H16B H 0.321587 0.536560 0.200714 0.027 Uiso 1 1 calc R U . . .
C17 C 0.3498(2) 0.6877(2) 0.05452(19) 0.0247(4) Uani 1 1 d . . . . .
H17A H 0.291177 0.776600 0.029051 0.037 Uiso 1 1 calc R U . . .
H17B H 0.392338 0.637424 -0.015751 0.037 Uiso 1 1 calc R U . . .
H17C H 0.422883 0.688770 0.072418 0.037 Uiso 1 1 calc R U . . .
N1 N 0.29331(16) 1.12253(15) 0.20275(15) 0.0150(3) Uani 1 1 d . . . . .
N2 N 0.19427(16) 1.07484(15) 0.25090(15) 0.0151(3) Uani 1 1 d . . . . .
N3 N 0.15899(15) 1.05346(14) 0.37810(15) 0.0142(3) Uani 1 1 d . . . . .
C1 C 0.3523(2) 1.16087(18) 0.06228(18) 0.0178(4) Uani 1 1 d . . . . .
H1A H 0.355061 1.246992 0.045748 0.021 Uiso 1 1 calc R U . . .
H1B H 0.290178 1.169290 0.022172 0.021 Uiso 1 1 calc R U . . .
C2 C 0.4981(2) 1.06566(18) -0.00226(18) 0.0178(4) Uani 1 1 d . . . . .
H2A H 0.559105 1.053078 0.041168 0.021 Uiso 1 1 calc R U . . .
H2B H 0.535495 1.103232 -0.093627 0.021 Uiso 1 1 calc R U . . .
C4 C 0.23499(19) 1.08741(17) 0.40940(18) 0.0156(4) Uani 1 1 d . . . . .
H4 H 0.229116 1.080934 0.494399 0.019 Uiso 1 1 calc R U . . .
C5 C 0.32176(19) 1.13267(17) 0.29718(18) 0.0154(4) Uani 1 1 d . . . . .
C6 C 0.4199(2) 1.1915(2) 0.27218(19) 0.0206(4) Uani 1 1 d . . . . .
H6A H 0.385506 1.282989 0.231805 0.025 Uiso 1 1 calc R U . . .
H6B H 0.511967 1.145082 0.210400 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4362(2) 1.1857(2) 0.39525(19) 0.0210(4) Uani 1 1 d . . . . .
H7A H 0.344174 1.221340 0.460845 0.031 Uiso 1 1 calc R U . . .
H7B H 0.489784 1.236601 0.376633 0.031 Uiso 1 1 calc R U . . .
H7C H 0.485069 1.095459 0.427495 0.031 Uiso 1 1 calc R U . . .
N23 N -0.09560(16) 1.09356(15) 0.37921(15) 0.0154(3) Uani 1 1 d . . . . .
C23 C -0.15133(19) 1.14743(18) 0.30702(18) 0.0170(4) Uani 1 1 d . . . . .
C231 C -0.2242(2) 1.2168(2) 0.2164(2) 0.0231(4) Uani 1 1 d . . . . .
H23A H -0.255706 1.159993 0.204867 0.035 Uiso 1 1 calc R U . . .
H23B H -0.161317 1.243558 0.133027 0.035 Uiso 1 1 calc R U . . .
H23C H -0.304728 1.293567 0.250448 0.035 Uiso 1 1 calc R U . . .
S1A S 0.76974(5) 0.84484(5) 0.24456(5) 0.02159(13) Uani 1 1 d . . . . .
C1A C 0.8962(2) 0.8578(2) 0.0821(2) 0.0224(4) Uani 1 1 d . . . . .
F1A F 0.92974(13) 0.76433(13) 0.02014(12) 0.0328(3) Uani 1 1 d . . . . .
F3A F 1.01250(14) 0.85128(17) 0.08214(14) 0.0436(4) Uani 1 1 d . . . . .
F2A F 0.84626(15) 0.97015(13) 0.01087(12) 0.0370(3) Uani 1 1 d . . . . .
O3A O 0.75158(17) 0.94765(15) 0.29646(15) 0.0310(4) Uani 1 1 d . . . . .
O1A O 0.8394(2) 0.71760(16) 0.30192(16) 0.0515(6) Uani 1 1 d . . . . .
O2A O 0.65268(18) 0.8631(2) 0.22049(16) 0.0448(5) Uani 1 1 d . . . . .
C99 C 0.0158(4) 0.4591(3) 0.1532(3) 0.0447(7) Uani 1 1 d . . . . .
N99 N 0.1291(3) 0.4518(2) 0.1129(3) 0.0587(7) Uani 1 1 d . . . . .
C98 C -0.1257(3) 0.4693(3) 0.2019(3) 0.0459(7) Uani 1 1 d . . . . .
H98A H -0.189023 0.550292 0.237898 0.069 Uiso 1 1 calc R U . . .
H98B H -0.136404 0.395745 0.269610 0.069 Uiso 1 1 calc R U . . .
H98C H -0.147707 0.468985 0.131234 0.069 Uiso 1 1 calc R U . . .
N89 N 0.5162(2) 0.5057(2) 0.3211(2) 0.0415(5) Uani 1 1 d . . . . .
C89 C 0.4828(2) 0.6001(2) 0.3538(2) 0.0291(5) Uani 1 1 d . . . . .
C88 C 0.4396(2) 0.7203(2) 0.3974(2) 0.0313(5) Uani 1 1 d . . . . .
H88A H 0.346884 0.778969 0.394986 0.047 Uiso 1 1 calc R U . . .
H88B H 0.505885 0.761512 0.340456 0.047 Uiso 1 1 calc R U . . .
H88C H 0.437033 0.701289 0.486080 0.047 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
Fe1 N23 1.9292(16) 2_576 ?
Fe1 N23 1.9292(16) . ?
Fe1 N13 1.9912(15) . ?
Fe1 N13 1.9912(15) 2_576 ?
Fe1 N3 2.0036(15) . ?
Fe1 N3 2.0036(15) 2_576 ?
N11 N12 1.340(2) . ?
N11 C15 1.354(2) . ?
N11 C11 1.467(2) . ?
N13 N12 1.324(2) . ?
N13 C14 1.359(2) . ?
C11 C12 1.523(3) . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?
C12 C12 1.519(4) 2_566 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.373(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.497(3) . ?
C16 C17 1.519(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N1 N2 1.344(2) . ?
N1 C5 1.354(2) . ?
N1 C1 1.472(2) . ?
N2 N3 1.325(2) . ?
N3 C4 1.358(2) . ?
C1 C2 1.523(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C2 1.525(4) 2_675 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.373(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.492(3) . ?
C6 C7 1.522(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N23 C23 1.141(3) . ?
C23 C231 1.455(3) . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
S1A O1A 1.4304(17) . ?
S1A O2A 1.4311(18) . ?
S1A O3A 1.4321(15) . ?
S1A C1A 1.817(2) . ?
C1A F3A 1.331(2) . ?
C1A F2A 1.333(2) . ?
C1A F1A 1.338(2) . ?
C99 N99 1.158(4) . ?
C99 C98 1.443(4) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N89 C89 1.139(3) . ?
C89 C88 1.459(3) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

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
N23 Fe1 N23 180.0 2_576 . ?
N23 Fe1 N13 90.37(6) 2_576 . ?
N23 Fe1 N13 89.63(6) . . ?
N23 Fe1 N13 89.63(6) 2_576 2_576 ?
N23 Fe1 N13 90.37(6) . 2_576 ?
N13 Fe1 N13 180.00(5) . 2_576 ?
N23 Fe1 N3 89.74(6) 2_576 . ?
N23 Fe1 N3 90.26(6) . . ?
N13 Fe1 N3 91.76(6) . . ?
N13 Fe1 N3 88.24(6) 2_576 . ?
N23 Fe1 N3 90.26(6) 2_576 2_576 ?
N23 Fe1 N3 89.74(6) . 2_576 ?
N13 Fe1 N3 88.24(6) . 2_576 ?
N13 Fe1 N3 91.76(6) 2_576 2_576 ?
N3 Fe1 N3 180.0 . 2_576 ?
N12 N11 C15 112.22(15) . . ?
N12 N11 C11 119.46(15) . . ?
C15 N11 C11 128.32(15) . . ?
N12 N13 C14 109.66(14) . . ?
N12 N13 Fe1 121.09(12) . . ?
C14 N13 Fe1 129.25(13) . . ?
N13 N12 N11 105.88(14) . . ?
N11 C11 C12 112.56(15) . . ?
N11 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
N11 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
H11B C11 H11A 107.8 . . ?
C12 C12 C11 112.53(19) 2_566 . ?
C12 C12 H12A 109.1 2_566 . ?
C11 C12 H12A 109.1 . . ?
C12 C12 H12B 109.1 2_566 . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N13 C14 C15 108.34(16) . . ?
N13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
N11 C15 C14 103.90(16) . . ?
N11 C15 C16 123.20(16) . . ?
C14 C15 C16 132.89(18) . . ?
C15 C16 C17 113.16(16) . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 N1 C5 111.99(15) . . ?
N2 N1 C1 119.62(15) . . ?
C5 N1 C1 128.34(16) . . ?
N3 N2 N1 105.87(14) . . ?
N2 N3 C4 109.72(15) . . ?
N2 N3 Fe1 122.81(12) . . ?
C4 N3 Fe1 127.06(13) . . ?
N1 C1 C2 113.66(16) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 C2 112.99(19) . 2_675 ?
C1 C2 H2A 109.0 . . ?
C2 C2 H2A 109.0 2_675 . ?
C1 C2 H2B 109.0 . . ?
C2 C2 H2B 109.0 2_675 . ?
H2A C2 H2B 107.8 . . ?
N3 C4 C5 108.31(16) . . ?
N3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
N1 C5 C4 104.11(16) . . ?
N1 C5 C6 123.48(17) . . ?
C4 C5 C6 132.25(17) . . ?
C5 C6 C7 112.31(16) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C23 N23 Fe1 179.07(15) . . ?
N23 C23 C231 179.2(2) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
O1A S1A O2A 116.09(13) . . ?
O1A S1A O3A 114.49(11) . . ?
O2A S1A O3A 115.20(11) . . ?
O1A S1A C1A 102.73(10) . . ?
O2A S1A C1A 102.31(10) . . ?
O3A S1A C1A 103.25(10) . . ?
F3A C1A F2A 106.79(17) . . ?
F3A C1A F1A 108.20(16) . . ?
F2A C1A F1A 106.59(16) . . ?
F3A C1A S1A 112.21(14) . . ?
F2A C1A S1A 111.44(14) . . ?
F1A C1A S1A 111.34(14) . . ?
N99 C99 C98 179.2(4) . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N89 C89 C88 179.3(3) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

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
C14 N13 N12 N11 -0.06(19) . . . . ?
Fe1 N13 N12 N11 179.80(11) . . . . ?
C15 N11 N12 N13 0.3(2) . . . . ?
C11 N11 N12 N13 -179.13(15) . . . . ?
N12 N11 C11 C12 103.70(19) . . . . ?
C15 N11 C11 C12 -75.6(2) . . . . ?
N11 C11 C12 C12 -68.0(2) . . . 2_566 ?
N12 N13 C14 C15 -0.2(2) . . . . ?
Fe1 N13 C14 C15 180.00(13) . . . . ?
N12 N11 C15 C14 -0.3(2) . . . . ?
C11 N11 C15 C14 178.98(17) . . . . ?
N12 N11 C15 C16 178.61(17) . . . . ?
C11 N11 C15 C16 -2.1(3) . . . . ?
N13 C14 C15 N11 0.3(2) . . . . ?
N13 C14 C15 C16 -178.5(2) . . . . ?
N11 C15 C16 C17 -151.06(19) . . . . ?
C14 C15 C16 C17 27.5(3) . . . . ?
C5 N1 N2 N3 -0.28(19) . . . . ?
C1 N1 N2 N3 -178.02(15) . . . . ?
N1 N2 N3 C4 0.02(19) . . . . ?
N1 N2 N3 Fe1 173.15(11) . . . . ?
N2 N1 C1 C2 -105.21(19) . . . . ?
C5 N1 C1 C2 77.5(2) . . . . ?
N1 C1 C2 C2 66.1(3) . . . 2_675 ?
N2 N3 C4 C5 0.2(2) . . . . ?
Fe1 N3 C4 C5 -172.53(12) . . . . ?
N2 N1 C5 C4 0.4(2) . . . . ?
C1 N1 C5 C4 177.90(17) . . . . ?
N2 N1 C5 C6 -175.44(16) . . . . ?
C1 N1 C5 C6 2.0(3) . . . . ?
N3 C4 C5 N1 -0.4(2) . . . . ?
N3 C4 C5 C6 174.95(19) . . . . ?
N1 C5 C6 C7 -177.90(17) . . . . ?
C4 C5 C6 C7 7.5(3) . . . . ?
O1A S1A C1A F3A -63.09(18) . . . . ?
O2A S1A C1A F3A 176.19(16) . . . . ?
O3A S1A C1A F3A 56.24(17) . . . . ?
O1A S1A C1A F2A 177.21(15) . . . . ?
O2A S1A C1A F2A 56.49(17) . . . . ?
O3A S1A C1A F2A -63.46(16) . . . . ?
O1A S1A C1A F1A 58.35(17) . . . . ?
O2A S1A C1A F1A -62.37(17) . . . . ?
O3A S1A C1A F1A 177.68(14) . . . . ?

_refine_diff_density_max         0.914
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_2_rb18_pm30_2a_2_225k
_database_code_depnum_ccdc_archive 'CCDC 1905015'
loop_
_audit_author_name
_audit_author_address
'Joachim Kusz'
;University of Silesia Katowice
Poland
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-05-14 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         
;
C28 H46 Fe N14, 2(C F3 O3 S), 4(C2 H3 N)
;
_chemical_formula_sum            'C38 H58 F6 Fe N18 O6 S2'
_chemical_formula_weight         1096.99

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.8046(17)
_cell_length_b                   12.092(2)
_cell_length_c                   12.2737(18)
_cell_angle_alpha                67.293(15)
_cell_angle_beta                 64.866(14)
_cell_angle_gamma                60.571(16)
_cell_volume                     1346.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    225(1)
_cell_measurement_reflns_used    3030
_cell_measurement_theta_min      3.3950
_cell_measurement_theta_max      25.9390

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.437
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76591
_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      225(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            11302
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5496
_reflns_number_gt                3317
_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, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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_number_reflns         5496
_refine_ls_number_parameters     339
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0990
_refine_ls_wR_factor_ref         0.3482
_refine_ls_wR_factor_gt          0.2938
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_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
Fe1 Fe 0.500000 0.000000 0.500000 0.0672(4) Uani 1 2 d S . P . .
N1 N 0.8022(4) 0.1207(4) 0.2101(5) 0.0836(14) Uani 1 1 d . . . . .
N2 N 0.7059(4) 0.0734(4) 0.2592(6) 0.0834(14) Uani 1 1 d . . . . .
N3 N 0.6666(4) 0.0585(4) 0.3814(5) 0.0776(12) Uani 1 1 d . . . . .
C1 C 0.8694(6) 0.1419(7) 0.0757(8) 0.115(3) Uani 1 1 d . . . . .
H1A H 0.875277 0.226246 0.053947 0.137 Uiso 1 1 calc R U . A 1
H1B H 0.800663 0.157812 0.040544 0.137 Uiso 1 1 calc R U . A 1
C2A C 1.0017(11) 0.0621(11) -0.0044(11) 0.0626(16) Uani 0.423(8) 1 d . . P B 1
H2A1 H 1.015964 0.111418 -0.090412 0.075 Uiso 0.423(8) 1 calc R U P B 1
H2A2 H 1.077537 0.043697 0.022674 0.075 Uiso 0.423(8) 1 calc R U P B 1
C2B C 0.9579(8) -0.0052(8) 0.0700(7) 0.0626(16) Uani 0.577(8) 1 d . . P B 2
H2B1 H 0.900794 -0.053146 0.094024 0.075 Uiso 0.577(8) 1 calc R U P B 2
H2B2 H 1.017506 -0.047823 0.123156 0.075 Uiso 0.577(8) 1 calc R U P B 2
C4 C 0.7395(5) 0.0951(4) 0.4083(7) 0.0819(16) Uani 1 1 d . . . . .
H4 H 0.731942 0.093915 0.488055 0.098 Uiso 1 1 calc R U . . .
C5 C 0.8277(5) 0.1350(5) 0.3003(7) 0.0841(17) Uani 1 1 d . . . . .
C6 C 0.9258(6) 0.1931(7) 0.2716(8) 0.105(2) Uani 1 1 d . . . . .
H6A H 1.011875 0.148951 0.214425 0.126 Uiso 1 1 calc R U . . .
H6B H 0.889595 0.285316 0.230433 0.126 Uiso 1 1 calc R U . . .
C7 C 0.9518(6) 0.1819(7) 0.3852(8) 0.121(3) Uani 1 1 d . . . . .
H7A H 0.865821 0.212918 0.447216 0.181 Uiso 1 1 calc R U . . .
H7B H 1.002438 0.234133 0.365021 0.181 Uiso 1 1 calc R U . . .
H7C H 1.004123 0.091514 0.416947 0.181 Uiso 1 1 calc R U . . .
N11 N 0.3438(4) 0.3632(3) 0.5845(4) 0.0662(10) Uani 1 1 d . . . . .
N12 N 0.4057(4) 0.2821(3) 0.5084(4) 0.0656(10) Uani 1 1 d . . . . .
N13 N 0.4098(4) 0.1677(3) 0.5811(4) 0.0685(11) Uani 1 1 d . . . . .
C11 C 0.3234(5) 0.5022(4) 0.5290(6) 0.0761(14) Uani 1 1 d . . . . .
H11A H 0.232164 0.557633 0.570980 0.091 Uiso 1 1 calc R U . . .
H11B H 0.330001 0.522365 0.441709 0.091 Uiso 1 1 calc R U . . .
C12 C 0.4298(5) 0.5319(4) 0.5401(5) 0.0707(13) Uani 1 1 d . . . . .
H12A H 0.404108 0.626422 0.516864 0.085 Uiso 1 1 calc R U . . .
H12B H 0.430621 0.501606 0.626384 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3518(6) 0.1769(5) 0.7005(5) 0.0737(13) Uani 1 1 d . . . . .
H14 H 0.342856 0.107938 0.768931 0.088 Uiso 1 1 calc R U . . .
C15 C 0.3079(5) 0.3043(5) 0.7053(5) 0.0727(13) Uani 1 1 d . . . . .
C16 C 0.2370(7) 0.3722(7) 0.8073(7) 0.102(2) Uani 1 1 d . . . . .
H16B H 0.180706 0.462630 0.776596 0.122 Uiso 1 1 calc R U . . .
H16A H 0.305360 0.373960 0.831181 0.122 Uiso 1 1 calc R U . . .
C17 C 0.1484(8) 0.3144(8) 0.9203(7) 0.117(2) Uani 1 1 d . . . . .
H17A H 0.087299 0.302048 0.896883 0.176 Uiso 1 1 calc R U . . .
H17B H 0.095777 0.372737 0.976546 0.176 Uiso 1 1 calc R U . . .
H17C H 0.204811 0.230979 0.960736 0.176 Uiso 1 1 calc R U . . .
N23 N 0.3932(4) 0.1135(4) 0.3614(5) 0.0751(11) Uani 1 1 d . . . . .
C23 C 0.3424(5) 0.1682(5) 0.2877(6) 0.0754(13) Uani 1 1 d . . . . .
C231 C 0.2778(7) 0.2384(8) 0.1900(7) 0.109(2) Uani 1 1 d . . . . .
H23A H 0.250266 0.182305 0.176486 0.163 Uiso 1 1 calc R U . . .
H23B H 0.341350 0.264995 0.114570 0.163 Uiso 1 1 calc R U . . .
H23C H 0.198355 0.314861 0.213379 0.163 Uiso 1 1 calc R U . . .
S1A S 0.2817(2) 0.8432(2) 0.2454(2) 0.0881(8) Uani 0.754(5) 1 d D . P C 1
C1A C 0.3837(10) 0.8740(11) 0.0941(9) 0.118(3) Uiso 0.754(5) 1 d D . P C 1
O1A O 0.3577(8) 0.7151(5) 0.3037(9) 0.164(3) Uiso 0.754(5) 1 d D . P C 1
O2A O 0.1650(6) 0.8553(9) 0.2258(9) 0.177(3) Uiso 0.754(5) 1 d D . P C 1
O3A O 0.2761(8) 0.9378(6) 0.2922(7) 0.146(3) Uiso 0.754(5) 1 d D . P C 1
F1A F 0.4097(9) 0.7815(9) 0.0339(8) 0.171(3) Uiso 0.754(5) 1 d D . P C 1
F2A F 0.3118(10) 0.9885(9) 0.0312(8) 0.188(4) Uani 0.754(5) 1 d D . P C 1
F3A F 0.4997(6) 0.8654(10) 0.0810(7) 0.168(3) Uani 0.754(5) 1 d D . P C 1
S1B S 0.3090(9) 0.7854(7) 0.1922(8) 0.112(3) Uani 0.246(5) 1 d D . P C 2
C1B C 0.347(2) 0.9245(16) 0.1286(18) 0.118(3) Uiso 0.246(5) 1 d D . P C 2
O1B O 0.418(2) 0.6923(19) 0.246(2) 0.146(3) Uiso 0.246(5) 1 d D . P C 2
O2B O 0.1770(16) 0.832(3) 0.274(2) 0.177(3) Uiso 0.246(5) 1 d D . P C 2
O3B O 0.333(3) 0.757(2) 0.0795(16) 0.146(3) Uiso 0.246(5) 1 d D . P C 2
F1B F 0.385(3) 0.940(3) -0.0007(17) 0.171(3) Uiso 0.246(5) 1 d D . P C 2
F2B F 0.459(3) 0.907(3) 0.147(3) 0.195(14) Uiso 0.246(5) 1 d D . P C 2
F3B F 0.250(3) 1.029(2) 0.154(4) 0.38(3) Uiso 0.246(5) 1 d D . P C 2
C88 C 0.9463(7) 0.7215(7) 0.3981(8) 0.114(2) Uani 1 1 d . . . . .
H88A H 0.880755 0.791531 0.356025 0.170 Uiso 1 1 calc R U . . .
H88B H 1.020744 0.745581 0.379917 0.170 Uiso 1 1 calc R U . . .
H88C H 0.902526 0.706047 0.486484 0.170 Uiso 1 1 calc R U . . .
C89 C 0.9983(8) 0.6046(9) 0.3563(7) 0.114(2) Uani 1 1 d . . . . .
N89 N 1.0359(11) 0.5057(11) 0.3283(9) 0.184(4) Uani 1 1 d . . . . .
C98 C 0.4561(19) 0.4382(13) 0.1851(12) 0.210(7) Uani 1 1 d . . . . .
H98A H 0.458207 0.370204 0.260230 0.315 Uiso 1 1 calc R U . . .
H98B H 0.435273 0.417430 0.128811 0.315 Uiso 1 1 calc R U . . .
H98C H 0.386780 0.520772 0.205033 0.315 Uiso 1 1 calc R U . . .
C99 C 0.5890(17) 0.4478(11) 0.1267(11) 0.142(4) Uani 1 1 d . . . . .
N99 N 0.6899(16) 0.4642(11) 0.0748(13) 0.202(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.151(5) . ?
Fe1 N3 2.151(5) 2_656 ?
Fe1 N13 2.185(4) . ?
Fe1 N13 2.185(4) 2_656 ?
Fe1 N23 2.164(5) 2_656 ?
Fe1 N23 2.164(5) . ?
N1 N2 1.332(6) . ?
N1 C5 1.352(8) . ?
N1 C1 1.476(9) . ?
N2 N3 1.334(7) . ?
N3 C4 1.331(6) . ?
C1 C2B 1.571(10) . ?
C1 C2A 1.512(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2A C2A 1.48(2) 2_755 ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2B C2B 1.568(16) 2_755 ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C4 C5 1.379(9) . ?
C4 H4 0.9400 . ?
C5 C6 1.490(7) . ?
C6 C7 1.495(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
N11 N12 1.338(6) . ?
N11 C15 1.354(7) . ?
N11 C11 1.485(5) . ?
N12 N13 1.315(5) . ?
N13 C14 1.352(7) . ?
C11 C12 1.534(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C12 1.501(10) 2_666 ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C14 C15 1.380(7) . ?
C14 H14 0.9400 . ?
C15 C16 1.473(8) . ?
C16 C17 1.498(10) . ?
C16 H16B 0.9800 . ?
C16 H16A 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
N23 C23 1.107(7) . ?
C23 C231 1.448(9) . ?
C231 H23A 0.9700 . ?
C231 H23B 0.9700 . ?
C231 H23C 0.9700 . ?
S1A O2A 1.426(2) . ?
S1A O3A 1.430(2) . ?
S1A O1A 1.429(2) . ?
S1A C1A 1.745(10) . ?
C1A F3A 1.264(11) . ?
C1A F2A 1.346(13) . ?
C1A F1A 1.414(13) . ?
S1B O2B 1.415(9) . ?
S1B O3B 1.432(9) . ?
S1B O1B 1.447(9) . ?
S1B C1B 1.753(12) . ?
C1B F2B 1.337(15) . ?
C1B F3B 1.260(14) . ?
C1B F1B 1.416(15) . ?
C88 C89 1.441(11) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C89 N89 1.187(12) . ?
C98 C99 1.466(18) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 H98C 0.9700 . ?
C99 N99 1.163(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N3 180.0 . 2_656 ?
N3 Fe1 N13 88.74(16) . . ?
N3 Fe1 N13 91.26(16) 2_656 . ?
N3 Fe1 N13 91.26(16) . 2_656 ?
N3 Fe1 N13 88.74(16) 2_656 2_656 ?
N13 Fe1 N13 180.0 . 2_656 ?
N3 Fe1 N23 89.75(18) . 2_656 ?
N3 Fe1 N23 90.25(18) 2_656 2_656 ?
N13 Fe1 N23 88.68(15) . 2_656 ?
N13 Fe1 N23 91.32(15) 2_656 2_656 ?
N3 Fe1 N23 90.25(18) . . ?
N3 Fe1 N23 89.75(18) 2_656 . ?
N13 Fe1 N23 91.32(15) . . ?
N13 Fe1 N23 88.69(15) 2_656 . ?
N23 Fe1 N23 180.0 2_656 . ?
N2 N1 C5 110.0(5) . . ?
N2 N1 C1 120.1(5) . . ?
C5 N1 C1 129.8(5) . . ?
N3 N2 N1 108.0(5) . . ?
N2 N3 C4 108.2(5) . . ?
N2 N3 Fe1 121.7(3) . . ?
C4 N3 Fe1 129.9(5) . . ?
N1 C1 C2B 97.3(6) . . ?
N1 C1 C2A 133.1(8) . . ?
N1 C1 H1A 103.9 . . ?
C2A C1 H1A 103.9 . . ?
N1 C1 H1B 103.9 . . ?
C2A C1 H1B 103.9 . . ?
H1A C1 H1B 105.4 . . ?
C2A C2A C1 109.9(10) 2_755 . ?
C2A C2A H2A1 109.7 2_755 . ?
C1 C2A H2A1 109.7 . . ?
C2A C2A H2A2 109.7 2_755 . ?
C1 C2A H2A2 109.7 . . ?
H2A1 C2A H2A2 108.2 . . ?
C1 C2B C2B 102.0(8) . 2_755 ?
C1 C2B H2B1 111.4 . . ?
C2B C2B H2B1 111.4 2_755 . ?
C1 C2B H2B2 111.4 . . ?
C2B C2B H2B2 111.4 2_755 . ?
H2B1 C2B H2B2 109.2 . . ?
N3 C4 C5 109.1(6) . . ?
N3 C4 H4 125.5 . . ?
C5 C4 H4 125.5 . . ?
N1 C5 C4 104.7(4) . . ?
N1 C5 C6 121.7(6) . . ?
C4 C5 C6 133.5(6) . . ?
C7 C6 C5 112.0(6) . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N12 N11 C15 113.6(4) . . ?
N12 N11 C11 118.0(4) . . ?
C15 N11 C11 128.4(4) . . ?
N11 N12 N13 105.1(4) . . ?
N12 N13 C14 110.2(4) . . ?
N12 N13 Fe1 119.5(3) . . ?
C14 N13 Fe1 130.3(3) . . ?
N11 C11 C12 111.1(4) . . ?
N11 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N11 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C12 C11 112.4(5) 2_666 . ?
C12 C12 H12A 109.1 2_666 . ?
C11 C12 H12A 109.1 . . ?
C12 C12 H12B 109.1 2_666 . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N13 C14 C15 108.8(5) . . ?
N13 C14 H14 125.6 . . ?
C15 C14 H14 125.6 . . ?
N11 C15 C14 102.4(5) . . ?
N11 C15 C16 124.3(5) . . ?
C14 C15 C16 133.4(6) . . ?
C15 C16 C17 115.7(5) . . ?
C15 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16A 108.3 . . ?
H16B C16 H16A 107.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 N23 Fe1 177.2(5) . . ?
N23 C23 C231 179.1(7) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
O2A S1A O3A 121.4(5) . . ?
O2A S1A O1A 114.6(2) . . ?
O3A S1A O1A 109.9(5) . . ?
O2A S1A C1A 101.6(5) . . ?
O3A S1A C1A 100.3(5) . . ?
O1A S1A C1A 106.5(5) . . ?
F3A C1A F2A 112.6(10) . . ?
F3A C1A F1A 105.1(9) . . ?
F2A C1A F1A 104.0(10) . . ?
F3A C1A S1A 116.5(8) . . ?
F2A C1A S1A 108.9(8) . . ?
F1A C1A S1A 108.8(8) . . ?
O2B S1B O3B 122.4(13) . . ?
O2B S1B O1B 117.1(12) . . ?
O3B S1B O1B 109.9(11) . . ?
O2B S1B C1B 102.0(11) . . ?
O3B S1B C1B 98.5(10) . . ?
O1B S1B C1B 102.5(10) . . ?
F2B C1B F3B 112.0(17) . . ?
F2B C1B F1B 103.2(15) . . ?
F3B C1B F1B 106.6(16) . . ?
F2B C1B S1B 113.4(13) . . ?
F3B C1B S1B 115.8(16) . . ?
F1B C1B S1B 104.5(12) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N89 C89 C88 176.0(10) . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N99 C99 C98 174.9(15) . . ?

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(5) . . . . ?
C1 N1 N2 N3 177.4(5) . . . . ?
N1 N2 N3 C4 -0.7(5) . . . . ?
N1 N2 N3 Fe1 174.6(3) . . . . ?
N2 N1 C1 C2B -73.0(6) . . . . ?
C5 N1 C1 C2B 102.6(6) . . . . ?
N2 N1 C1 C2A -97.2(9) . . . . ?
C5 N1 C1 C2A 78.4(9) . . . . ?
N1 C1 C2A C2A 63.8(15) . . . 2_755 ?
N1 C1 C2B C2B -176.7(7) . . . 2_755 ?
N2 N3 C4 C5 0.2(6) . . . . ?
Fe1 N3 C4 C5 -174.6(3) . . . . ?
N2 N1 C5 C4 -0.8(5) . . . . ?
C1 N1 C5 C4 -176.8(5) . . . . ?
N2 N1 C5 C6 -176.6(5) . . . . ?
C1 N1 C5 C6 7.4(9) . . . . ?
N3 C4 C5 N1 0.4(5) . . . . ?
N3 C4 C5 C6 175.4(6) . . . . ?
N1 C5 C6 C7 -172.0(5) . . . . ?
C4 C5 C6 C7 13.6(9) . . . . ?
C15 N11 N12 N13 0.3(5) . . . . ?
C11 N11 N12 N13 -180.0(3) . . . . ?
N11 N12 N13 C14 -0.1(5) . . . . ?
N11 N12 N13 Fe1 179.1(2) . . . . ?
N12 N11 C11 C12 -101.2(5) . . . . ?
C15 N11 C11 C12 78.6(6) . . . . ?
N11 C11 C12 C12 69.1(7) . . . 2_666 ?
N12 N13 C14 C15 -0.1(5) . . . . ?
Fe1 N13 C14 C15 -179.2(3) . . . . ?
N12 N11 C15 C14 -0.4(5) . . . . ?
C11 N11 C15 C14 179.9(4) . . . . ?
N12 N11 C15 C16 -179.2(5) . . . . ?
C11 N11 C15 C16 1.1(8) . . . . ?
N13 C14 C15 N11 0.3(5) . . . . ?
N13 C14 C15 C16 178.9(6) . . . . ?
N11 C15 C16 C17 151.2(6) . . . . ?
C14 C15 C16 C17 -27.2(10) . . . . ?
O2A S1A C1A F3A -177.5(9) . . . . ?
O3A S1A C1A F3A 57.2(10) . . . . ?
O1A S1A C1A F3A -57.3(10) . . . . ?
O2A S1A C1A F2A 53.8(10) . . . . ?
O3A S1A C1A F2A -71.5(9) . . . . ?
O1A S1A C1A F2A 174.0(8) . . . . ?
O2A S1A C1A F1A -59.0(8) . . . . ?
O3A S1A C1A F1A 175.8(8) . . . . ?
O1A S1A C1A F1A 61.3(8) . . . . ?
O2B S1B C1B F2B 122(2) . . . . ?
O3B S1B C1B F2B -113(2) . . . . ?
O1B S1B C1B F2B 0(2) . . . . ?
O2B S1B C1B F3B -10(2) . . . . ?
O3B S1B C1B F3B 116(2) . . . . ?
O1B S1B C1B F3B -131(2) . . . . ?
O2B S1B C1B F1B -126.7(19) . . . . ?
O3B S1B C1B F1B -0.9(19) . . . . ?
O1B S1B C1B F1B 111.7(18) . . . . ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.082

