#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179118 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/80/4308087.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4308087
loop_
_publ_author_name
'Jason England'
'George J. P. Britovsek'
'Nitin Rabadia'
'Andrew J. P. White'
_publ_section_title
;
Ligand Topology Variations and the Importance of Ligand Field Strength in
Non-Heme Iron Catalyzed Oxidations of Alkanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3752
_journal_page_last               3767
_journal_paper_doi               10.1021/ic070062r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C27 H28 Cl2 F6 Fe N4 O6 S2'
_chemical_formula_weight         809.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.309(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8900(5)
_cell_length_b                   15.6607(6)
_cell_length_c                   19.3970(10)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.5069
_cell_measurement_theta_min      3.9241
_cell_volume                     3273.3(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29038
_diffrn_reflns_theta_full        32.57
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.90640
_exptl_absorpt_correction_T_min  0.76065
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.698
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0011(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         11043
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1013P)²+4.1960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2217
_reflns_number_gt                10329
_reflns_number_total             11043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070062rsi20070114_101214_1.cif
_cod_data_source_block           Complex_14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.25075(4) 0.74597(2) 0.122623(19) 0.02860(12) Uani 1 1 d D . .
N1 N 0.1490(2) 0.66668(15) 0.03740(12) 0.0330(4) Uani 1 1 d D A .
C2 C 0.1200(4) 0.7087(2) -0.02220(16) 0.0443(7) Uani 1 1 d D . .
H2A H 0.1079 0.7687 -0.0200 0.053 Uiso 1 1 calc R A .
C3 C 0.1060(4) 0.6702(3) -0.08803(17) 0.0541(9) Uani 1 1 d D A .
H3A H 0.0850 0.7034 -0.1290 0.065 Uiso 1 1 calc R . .
C4 C 0.1231(4) 0.5845(3) -0.09237(17) 0.0485(8) Uani 1 1 d D . .
H4A H 0.1179 0.5574 -0.1365 0.058 Uiso 1 1 calc R A .
C5 C 0.1486(3) 0.5360(2) -0.03041(17) 0.0393(6) Uani 1 1 d D A .
C6 C 0.1569(3) 0.57854(17) 0.03434(15) 0.0324(5) Uani 1 1 d D . .
C7 C 0.1726(3) 0.53077(18) 0.09703(16) 0.0363(5) Uani 1 1 d D A .
C8 C 0.1854(4) 0.4433(2) 0.0925(2) 0.0481(8) Uani 1 1 d D . .
H8A H 0.1961 0.4104 0.1341 0.058 Uiso 1 1 calc R A .
C9 C 0.1830(4) 0.4014(2) 0.0282(2) 0.0560(10) Uani 1 1 d D A .
H9A H 0.1947 0.3413 0.0271 0.067 Uiso 1 1 calc R . .
C10 C 0.1644(3) 0.4458(2) -0.0319(2) 0.0511(9) Uani 1 1 d D . .
H10A H 0.1617 0.4169 -0.0751 0.061 Uiso 1 1 calc R A .
C11 C 0.1627(3) 0.57046(18) 0.16691(15) 0.0361(5) Uani 1 1 d . . .
H11A H 0.0810 0.5991 0.1640 0.043 Uiso 1 1 calc R A .
H11B H 0.1647 0.5242 0.2019 0.043 Uiso 1 1 calc R . .
N12 N 0.2612(2) 0.63365(16) 0.19224(13) 0.0353(5) Uani 1 1 d D A .
C13 C 0.3875(3) 0.5955(3) 0.1940(2) 0.0512(8) Uani 1 1 d D . .
H13A H 0.4145 0.5719 0.2411 0.061 Uiso 0.756(5) 1 calc PR A 1
H13B H 0.3821 0.5475 0.1605 0.061 Uiso 0.756(5) 1 calc PR A 1
H13C H 0.3808 0.5344 0.1925 0.061 Uiso 0.244(5) 1 d PR A 2
H13D H 0.4392 0.6111 0.2365 0.061 Uiso 0.244(5) 1 d PR A 2
C14 C 0.4821(4) 0.6559(3) 0.1772(2) 0.0448(10) Uani 0.756(5) 1 d PD A 1
H14A H 0.5601 0.6248 0.1739 0.054 Uiso 0.756(5) 1 calc PR A 1
H14B H 0.4991 0.6986 0.2151 0.054 Uiso 0.756(5) 1 calc PR A 1
N15 N 0.4392(4) 0.7011(3) 0.1091(3) 0.041(2) Uani 0.756(5) 1 d PD A 1
C16 C 0.5241(3) 0.7738(3) 0.1041(3) 0.0408(9) Uani 0.756(5) 1 d PD A 1
H16A H 0.6100 0.7518 0.1076 0.049 Uiso 0.756(5) 1 calc PR A 1
H16B H 0.5203 0.8123 0.1442 0.049 Uiso 0.756(5) 1 calc PR A 1
N23 N 0.2839(6) 0.8592(3) 0.0595(2) 0.037(4) Uani 0.756(5) 1 d PD A 1
C24 C 0.1901(5) 0.9138(3) 0.0506(4) 0.0388(12) Uani 0.756(5) 1 d PD A 1
H24A H 0.1282 0.9097 0.0803 0.047 Uiso 0.756(5) 1 calc PR A 1
C25 C 0.1783(5) 0.9775(4) -0.0009(4) 0.0554(14) Uani 0.756(5) 1 d PD A 1
H25A H 0.1121 1.0175 -0.0040 0.066 Uiso 0.756(5) 1 calc PR A 1
C26 C 0.2620(5) 0.9815(4) -0.0459(3) 0.0560(15) Uani 0.756(5) 1 d PD A 1
H26A H 0.2500 1.0206 -0.0837 0.067 Uiso 0.756(5) 1 calc PR A 1
C21 C 0.3667(7) 0.9279(5) -0.0370(3) 0.0457(13) Uani 0.756(5) 1 d PD A 1
C22 C 0.3803(5) 0.8688(2) 0.0201(2) 0.0364(8) Uani 0.756(5) 1 d PD A 1
C17 C 0.4944(4) 0.8253(2) 0.0366(2) 0.0433(10) Uani 0.756(5) 1 d PD A 1
C18 C 0.5802(6) 0.8305(4) -0.0084(3) 0.0634(16) Uani 0.756(5) 1 d PD A 1
H18A H 0.6532 0.7967 -0.0001 0.076 Uiso 0.756(5) 1 calc PR A 1
C19 C 0.5621(8) 0.8854(4) -0.0674(4) 0.072(2) Uani 0.756(5) 1 d PD A 1
H19A H 0.6231 0.8880 -0.0977 0.087 Uiso 0.756(5) 1 calc PR A 1
C20 C 0.4604(8) 0.9333(5) -0.0805(3) 0.063(2) Uani 0.756(5) 1 d PD A 1
H20A H 0.4506 0.9711 -0.1192 0.075 Uiso 0.756(5) 1 calc PR A 1
C14' C 0.4466(9) 0.6210(6) 0.1300(5) 0.035(2) Uiso 0.244(5) 1 d PD A 2
H14C H 0.5360 0.6071 0.1402 0.042 Uiso 0.244(5) 1 calc PR A 2
H14D H 0.4107 0.5834 0.0912 0.042 Uiso 0.244(5) 1 calc PR A 2
N15' N 0.4371(8) 0.7067(6) 0.1047(5) 0.033(6) Uiso 0.244(5) 1 d PD A 2
C16' C 0.4326(8) 0.7144(5) 0.0277(4) 0.029(2) Uiso 0.244(5) 1 d PD A 2
H16C H 0.3579 0.6832 0.0058 0.034 Uiso 0.244(5) 1 calc PR A 2
H16D H 0.5054 0.6833 0.0151 0.034 Uiso 0.244(5) 1 calc PR A 2
N23' N 0.2782(13) 0.8620(7) 0.0599(7) 0.041(12) Uiso 0.244(5) 1 d PD A 2
C24' C 0.1962(17) 0.9231(8) 0.0653(8) 0.029(4) Uiso 0.244(5) 1 d PD A 2
H24B H 0.1449 0.9169 0.1007 0.035 Uiso 0.244(5) 1 calc PR A 2
C25' C 0.1784(13) 0.9968(8) 0.0229(7) 0.035(3) Uiso 0.244(5) 1 d PD A 2
H25B H 0.1153 1.0371 0.0282 0.042 Uiso 0.244(5) 1 calc PR A 2
C26' C 0.2550(11) 1.0074(8) -0.0255(7) 0.032(3) Uiso 0.244(5) 1 d PD A 2
H26B H 0.2508 1.0582 -0.0525 0.038 Uiso 0.244(5) 1 calc PR A 2
C21' C 0.3405(17) 0.9433(10) -0.0357(10) 0.029(3) Uiso 0.244(5) 1 d PD A 2
C22' C 0.3441(11) 0.8658(6) 0.0040(6) 0.027(3) Uiso 0.244(5) 1 d PD A 2
C17' C 0.4305(7) 0.8016(6) -0.0069(4) 0.032(2) Uiso 0.244(5) 1 d PD A 2
C18' C 0.5171(10) 0.8193(7) -0.0513(6) 0.035(2) Uiso 0.244(5) 1 d PD A 2
H18B H 0.5816 0.7794 -0.0549 0.042 Uiso 0.244(5) 1 calc PR A 2
C19' C 0.5115(15) 0.8940(9) -0.0906(8) 0.041(3) Uiso 0.244(5) 1 d PD A 2
H19B H 0.5678 0.9026 -0.1231 0.050 Uiso 0.244(5) 1 calc PR A 2
C20' C 0.4276(17) 0.9533(12) -0.0827(11) 0.037(4) Uiso 0.244(5) 1 d PD A 2
H20B H 0.4260 1.0042 -0.1094 0.044 Uiso 0.244(5) 1 calc PR A 2
C27 C 0.2400(4) 0.6579(2) 0.26363(16) 0.0484(8) Uani 1 1 d . . .
H27A H 0.2456 0.6070 0.2933 0.073 Uiso 1 1 calc R A .
H27B H 0.1574 0.6834 0.2617 0.073 Uiso 1 1 calc R . .
H27C H 0.3031 0.6994 0.2831 0.073 Uiso 1 1 calc R . .
C28 C 0.4531(4) 0.6400(3) 0.0510(3) 0.0459(10) Uani 0.756(5) 1 d PD A 1
H28A H 0.5409 0.6255 0.0521 0.069 Uiso 0.756(5) 1 calc PR A 1
H28B H 0.4217 0.6666 0.0062 0.069 Uiso 0.756(5) 1 calc PR A 1
H28C H 0.4057 0.5879 0.0567 0.069 Uiso 0.756(5) 1 calc PR A 1
C28' C 0.5329(12) 0.7648(7) 0.1392(6) 0.037(3) Uiso 0.244(5) 1 d PD A 2
H28D H 0.6148 0.7458 0.1301 0.055 Uiso 0.244(5) 1 calc PR A 2
H28E H 0.5306 0.7646 0.1895 0.055 Uiso 0.244(5) 1 calc PR A 2
H28F H 0.5172 0.8228 0.1210 0.055 Uiso 0.244(5) 1 calc PR A 2
S30 S 0.33812(8) 0.90650(5) 0.24208(4) 0.03700(17) Uani 1 1 d . . .
O31 O 0.3351(2) 0.82172(14) 0.21184(11) 0.0414(5) Uani 1 1 d D A .
O32 O 0.4103(3) 0.9674(2) 0.21039(15) 0.0620(8) Uani 1 1 d . A .
O33 O 0.2210(3) 0.9368(2) 0.25723(16) 0.0598(7) Uani 1 1 d . A .
C30 C 0.4270(4) 0.8861(2) 0.32756(18) 0.0471(7) Uani 1 1 d . A .
F31 F 0.4303(3) 0.95473(17) 0.36819(12) 0.0696(8) Uani 1 1 d . . .
F32 F 0.3784(3) 0.82323(16) 0.36060(11) 0.0629(7) Uani 1 1 d . . .
F33 F 0.5429(3) 0.8668(2) 0.32197(17) 0.0815(9) Uani 1 1 d . . .
S40 S -0.05580(7) 0.78289(5) 0.13307(4) 0.03349(16) Uani 1 1 d . . .
O41 O 0.0787(2) 0.78350(15) 0.15053(12) 0.0390(4) Uani 1 1 d D A .
O42 O -0.1001(3) 0.8167(2) 0.06581(13) 0.0600(8) Uani 1 1 d . A .
O43 O -0.1127(3) 0.70612(16) 0.15281(15) 0.0517(6) Uani 1 1 d . A .
C40 C -0.0986(3) 0.86352(19) 0.19359(16) 0.0368(6) Uani 1 1 d . A .
F41 F -0.2216(2) 0.87082(16) 0.18857(13) 0.0525(5) Uani 1 1 d . . .
F42 F -0.0552(2) 0.84295(16) 0.25900(10) 0.0507(5) Uani 1 1 d . . .
F43 F -0.0541(2) 0.93950(13) 0.17996(14) 0.0558(6) Uani 1 1 d . . .
C50 C 0.1828(9) 0.1355(6) 0.1972(5) 0.048(2) Uiso 0.446(4) 1 d PDU B 1
H50A H 0.1567 0.1399 0.2439 0.058 Uiso 0.446(4) 1 calc PR B 1
H50B H 0.2353 0.0840 0.1966 0.058 Uiso 0.446(4) 1 calc PR B 1
Cl1 Cl 0.2684(7) 0.2253(5) 0.1819(4) 0.0587(10) Uani 0.446(4) 1 d PDU B 1
Cl2 Cl 0.0524(11) 0.1252(7) 0.1346(8) 0.130(4) Uani 0.446(4) 1 d PDU B 1
C50' C 0.1507(11) 0.1313(8) 0.1927(7) 0.049(3) Uiso 0.411(17) 1 d PDU C 2
H50C H 0.2013 0.0789 0.2013 0.058 Uiso 0.411(17) 1 calc PR C 2
H50D H 0.1154 0.1450 0.2356 0.058 Uiso 0.411(17) 1 calc PR C 2
Cl1' Cl 0.2449(12) 0.2161(8) 0.1722(9) 0.098(4) Uani 0.411(17) 1 d PDU C 2
Cl2' Cl 0.0321(10) 0.1138(5) 0.1251(5) 0.084(3) Uani 0.411(17) 1 d PDU C 2
C50" C 0.135(3) 0.126(2) 0.2104(18) 0.065(8) Uiso 0.142(17) 1 d PDU D 3
H50E H 0.1673 0.0672 0.2196 0.079 Uiso 0.142(17) 1 calc PR D 3
H50F H 0.0969 0.1443 0.2514 0.079 Uiso 0.142(17) 1 calc PR D 3
Cl1" Cl 0.2561(19) 0.194(2) 0.1995(14) 0.083(6) Uani 0.142(17) 1 d PDU D 3
Cl2" Cl 0.0221(13) 0.1241(16) 0.1384(12) 0.078(6) Uani 0.142(17) 1 d PDU D 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
O41 Fe O31 86.16(9) . . ?
O41 Fe N15' 174.3(3) . . ?
O31 Fe N15' 89.1(3) . . ?
O41 Fe N12 91.97(10) . . ?
O31 Fe N12 88.26(9) . . ?
N15' Fe N12 84.7(2) . . ?
O41 Fe N23 98.09(17) . . ?
O31 Fe N23 85.41(16) . . ?
N15' Fe N23 84.7(3) . . ?
N12 Fe N23 167.71(18) . . ?
O41 Fe N15 171.81(15) . . ?
O31 Fe N15 88.59(13) . . ?
N15' Fe N15 3.1(3) . . ?
N12 Fe N15 81.59(16) . . ?
N23 Fe N15 87.7(2) . . ?
O41 Fe N1 88.91(9) . . ?
O31 Fe N1 174.37(9) . . ?
N15' Fe N1 95.6(3) . . ?
N12 Fe N1 89.20(9) . . ?
N23 Fe N1 98.00(16) . . ?
N15 Fe N1 96.01(13) . . ?
O41 Fe N23' 96.1(3) . . ?
O31 Fe N23' 85.1(4) . . ?
N15' Fe N23' 86.7(4) . . ?
N12 Fe N23' 169.2(4) . . ?
N23 Fe N23' 1.9(4) . . ?
N15 Fe N23' 89.7(4) . . ?
N1 Fe N23' 98.1(4) . . ?
C2 N1 C6 117.7(3) . . ?
C2 N1 Fe 113.6(2) . . ?
C6 N1 Fe 124.03(19) . . ?
N1 C2 C3 124.1(3) . . ?
C4 C3 C2 118.9(3) . . ?
C3 C4 C5 119.3(3) . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C10 119.5(3) . . ?
C4 C5 C10 121.7(3) . . ?
N1 C6 C5 120.8(3) . . ?
N1 C6 C7 119.3(2) . . ?
C5 C6 C7 119.9(3) . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 C11 119.1(3) . . ?
C6 C7 C11 122.5(2) . . ?
C7 C8 C9 122.0(4) . . ?
C10 C9 C8 120.5(3) . . ?
C9 C10 C5 119.9(3) . . ?
N12 C11 C7 115.3(3) . . ?
C27 N12 C11 106.0(3) . . ?
C27 N12 C13 110.3(3) . . ?
C11 N12 C13 111.0(3) . . ?
C27 N12 Fe 111.38(19) . . ?
C11 N12 Fe 110.86(17) . . ?
C13 N12 Fe 107.3(2) . . ?
C14 C13 N12 114.2(3) . . ?
C14 C13 C14' 42.5(5) . . ?
N12 C13 C14' 111.7(4) . . ?
C13 C14 N15 110.9(3) . . ?
C16 N15 C28 108.1(4) . . ?
C16 N15 C14 107.5(4) . . ?
C28 N15 C14 107.8(4) . . ?
C16 N15 Fe 111.2(3) . . ?
C28 N15 Fe 119.0(3) . . ?
C14 N15 Fe 102.6(3) . . ?
N15 C16 C17 113.9(4) . . ?
C24 N23 C22 119.2(4) . . ?
C24 N23 Fe 113.8(3) . . ?
C22 N23 Fe 125.8(4) . . ?
N23 C24 C25 122.7(6) . . ?
C26 C25 C24 119.4(6) . . ?
C25 C26 C21 120.3(4) . . ?
C26 C21 C20 122.2(6) . . ?
C26 C21 C22 118.1(5) . . ?
C20 C21 C22 119.7(7) . . ?
N23 C22 C17 122.1(4) . . ?
N23 C22 C21 119.4(5) . . ?
C17 C22 C21 118.4(4) . . ?
C18 C17 C22 119.0(5) . . ?
C18 C17 C16 119.8(5) . . ?
C22 C17 C16 121.2(3) . . ?
C17 C18 C19 121.4(6) . . ?
C20 C19 C18 120.7(5) . . ?
C19 C20 C21 120.2(6) . . ?
N15' C14' C13 120.4(7) . . ?
C14' N15' C28' 114.4(8) . . ?
C14' N15' C16' 114.2(8) . . ?
C28' N15' C16' 109.0(7) . . ?
C14' N15' Fe 103.3(5) . . ?
C28' N15' Fe 111.4(8) . . ?
C16' N15' Fe 103.8(6) . . ?
N15' C16' C17' 120.6(7) . . ?
C24' N23' C22' 117.5(10) . . ?
C24' N23' Fe 113.6(8) . . ?
C22' N23' Fe 126.0(8) . . ?
N23' C24' C25' 125.5(13) . . ?
C26' C25' C24' 117.3(12) . . ?
C25' C26' C21' 119.9(11) . . ?
C26' C21' C20' 122.1(11) . . ?
C26' C21' C22' 119.8(10) . . ?
C20' C21' C22' 118.1(10) . . ?
N23' C22' C17' 121.2(8) . . ?
N23' C22' C21' 118.7(9) . . ?
C17' C22' C21' 119.2(8) . . ?
C18' C17' C22' 118.4(8) . . ?
C18' C17' C16' 118.8(8) . . ?
C22' C17' C16' 122.8(7) . . ?
C19' C18' C17' 121.7(11) . . ?
C20' C19' C18' 120.0(14) . . ?
C19' C20' C21' 122.2(14) . . ?
O32 S30 O33 115.4(2) . . ?
O32 S30 O31 114.74(17) . . ?
O33 S30 O31 114.74(18) . . ?
O32 S30 C30 104.80(18) . . ?
O33 S30 C30 104.08(18) . . ?
O31 S30 C30 100.67(16) . . ?
S30 O31 Fe 143.00(16) . . ?
F33 C30 F32 108.9(4) . . ?
F33 C30 F31 106.9(3) . . ?
F32 C30 F31 107.0(3) . . ?
F33 C30 S30 110.8(3) . . ?
F32 C30 S30 111.9(2) . . ?
F31 C30 S30 111.2(3) . . ?
O42 S40 O43 117.0(2) . . ?
O42 S40 O41 113.99(17) . . ?
O43 S40 O41 113.80(16) . . ?
O42 S40 C40 104.31(16) . . ?
O43 S40 C40 104.37(15) . . ?
O41 S40 C40 100.81(14) . . ?
S40 O41 Fe 147.23(15) . . ?
F43 C40 F42 108.6(3) . . ?
F43 C40 F41 107.5(3) . . ?
F42 C40 F41 107.8(3) . . ?
F43 C40 S40 110.9(2) . . ?
F42 C40 S40 110.9(2) . . ?
F41 C40 S40 111.0(2) . . ?
Cl1 C50 Cl2 111.2(6) . . ?
Cl2' C50' Cl1' 110.2(7) . . ?
Cl2" C50" Cl1" 112.0(14) . . ?
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
Fe O41 2.107(2) . ?
Fe O31 2.188(2) . ?
Fe N15' 2.196(8) . ?
Fe N12 2.210(2) . ?
Fe N23 2.215(3) . ?
Fe N15 2.221(4) . ?
Fe N1 2.230(2) . ?
Fe N23' 2.230(8) . ?
N1 C2 1.328(4) . ?
N1 C6 1.385(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.359(6) . ?
C4 C5 1.415(5) . ?
C5 C6 1.413(4) . ?
C5 C10 1.424(5) . ?
C6 C7 1.417(4) . ?
C7 C8 1.381(4) . ?
C7 C11 1.509(4) . ?
C8 C9 1.408(5) . ?
C9 C10 1.346(6) . ?
C11 N12 1.490(4) . ?
N12 C27 1.486(4) . ?
N12 C13 1.495(4) . ?
C13 C14 1.469(6) . ?
C13 C14' 1.532(10) . ?
C14 N15 1.513(7) . ?
N15 C16 1.477(6) . ?
N15 C28 1.503(6) . ?
C16 C17 1.532(7) . ?
N23 C24 1.324(7) . ?
N23 C22 1.392(6) . ?
C24 C25 1.405(6) . ?
C25 C26 1.352(8) . ?
C26 C21 1.406(9) . ?
C21 C20 1.417(7) . ?
C21 C22 1.436(7) . ?
C22 C17 1.413(7) . ?
C17 C18 1.370(6) . ?
C18 C19 1.421(9) . ?
C19 C20 1.331(11) . ?
C14' N15' 1.428(10) . ?
N15' C28' 1.471(11) . ?
N15' C16' 1.492(10) . ?
C16' C17' 1.521(11) . ?
N23' C24' 1.323(13) . ?
N23' C22' 1.386(11) . ?
C24' C25' 1.414(13) . ?
C25' C26' 1.352(13) . ?
C26' C21' 1.404(13) . ?
C21' C20' 1.416(14) . ?
C21' C22' 1.435(12) . ?
C22' C17' 1.413(11) . ?
C17' C18' 1.394(11) . ?
C18' C19' 1.393(13) . ?
C19' C20' 1.327(14) . ?
S30 O32 1.429(3) . ?
S30 O33 1.430(3) . ?
S30 O31 1.450(2) . ?
S30 C30 1.823(4) . ?
C30 F33 1.317(5) . ?
C30 F32 1.326(4) . ?
C30 F31 1.330(4) . ?
S40 O42 1.426(3) . ?
S40 O43 1.430(3) . ?
S40 O41 1.455(2) . ?
S40 C40 1.830(3) . ?
C40 F43 1.326(4) . ?
C40 F42 1.328(4) . ?
C40 F41 1.334(4) . ?
C50 Cl1 1.735(9) . ?
C50 Cl2 1.736(10) . ?
C50' Cl2' 1.724(10) . ?
C50' Cl1' 1.758(12) . ?
C50" Cl2" 1.720(15) . ?
C50" Cl1" 1.736(16) . ?
