#------------------------------------------------------------------------------
#$Date: 2016-10-05 12:45:53 +0300 (Wed, 05 Oct 2016) $
#$Revision: 186960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/66/4086658.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_4086658
loop_
_publ_author_name
'Chu, Wan-Yi'
'Richers, Casseday P.'
'Kahle, Elizabeth R.'
'Rauchfuss, Thomas B.'
'Arrigoni, Federica'
'Zampella, Giuseppe'
_publ_section_title
;
 Imine-Centered Reactions in Imino-Phosphine Complexes of Iron Carbonyls
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              2782
_journal_paper_doi               10.1021/acs.organomet.6b00318
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C52 H38 Cl2 Fe N2 O2 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C54 H38 Cl2 F6 Fe N2 O8 P2 S2'
_chemical_formula_weight         1209.67
_chemical_name_systematic
; 
? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
; 
? 
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   24.4126(17)
_cell_length_b                   24.4126(17)
_cell_length_c                   54.953(4)
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.43
_cell_volume                     28363(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2014.9-0 (Bruker, 2014)'
_computing_data_reduction
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/5, TWINABS V2012/1 
(Bruker, 2012 & 2014) 
;
_computing_molecular_graphics
; 
SHELXTL v2014-4 (Bruker, 2014), CrystalMaker v2.7.7 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2014-6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-4 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  cd04zs_sq
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            187748
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.453
_diffrn_reflns_theta_min         2.431
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             11088
_exptl_crystal_id                cd04zs_sq
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-1 1 1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.13
_platon_squeeze_details
; 
TITL cd04zs in R-3 
CELL   24.4126   24.4126   54.9530     90.00     90.00    120.00 
SPGR R-3 
C101 0.453 0.884 0.126 !       7.66 eA-3 
C102 0.313 0.838 0.168 !       6.85 eA-3 
C103 0.538 0.725 0.289 !       6.43 eA-3 
Q104 0.354 0.773 0.026 !       6.02 eA-3 
Q105 1.000 1.002 0.457 !       3.83 eA-3 
C106 0.836 0.259 0.594 !       3.10 eA-3 
C107 0.840 0.273 0.602 !       3.03 eA-3 
C108 0.915 0.802 0.722 !       2.75 eA-3 
C109 0.085 0.548 0.094 !       2.75 eA-3 
C110 0.398 0.203 0.738 !       2.52 eA-3 
C111 0.109 0.155 0.480 !       2.38 eA-3 
C112 0.860 0.491 0.059 !       2.37 eA-3 
C113 0.242 0.721 0.375 !       2.36 eA-3 
C114 0.850 0.209 0.602 !       2.28 eA-3 
Q115 0.873 0.828 0.492 !       2.20 eA-3 
Q116 0.750 0.453 0.712 !       1.91 eA-3 
Q117 0.905 0.334 0.261 !       1.85 eA-3 
C118 0.213 0.852 0.252 !       1.84 eA-3 
C119 0.092 0.153 0.294 !       1.60 eA-3 
C120 0.361 0.595 0.965 !       1.35 eA-3 
C121 0.392 0.844 0.145 !       1.32 eA-3 
Q122 0.072 0.782 0.597 !       1.05 eA-3 
Q123 0.360 0.983 0.036 !       0.91 eA-3 
Q124 0.047 0.668 0.559 !       0.90 eA-3 
Q125 0.412 0.905 0.796 !       0.87 eA-3 
Q126 0.750 0.694 0.969 !       0.86 eA-3 
Q127 0.346 0.155 0.476 !       0.85 eA-3 
C128 0.631 0.282 0.020 !       0.85 eA-3 
Q129 0.618 0.054 0.417 !       0.85 eA-3 
Q130 0.063 0.741 0.859 !       0.81 eA-3 
Q131 0.851 0.920 0.856 !       0.81 eA-3 
Q132 0.945 0.538 0.302 !       0.80 eA-3 
Q133 0.360 0.309 0.226 !       0.79 eA-3 
Q134 0.179 0.234 0.871 !       0.77 eA-3 
Q135 0.023 0.664 0.582 !       0.75 eA-3 
Q136 0.641 0.976 0.582 !       0.74 eA-3 
Q137 0.280 0.009 0.375 !       0.73 eA-3 
Q138 0.858 0.789 0.160 !       0.73 eA-3 
Q139 0.094 0.266 0.692 !       0.73 eA-3 
Q140 0.805 0.072 0.413 !       0.73 eA-3 
Q141 0.617 0.945 0.582 !       0.73 eA-3 
Q142 0.244 0.892 0.714 !       0.73 eA-3 
Q143 0.798 0.780 0.414 !       0.72 eA-3 
Q144 0.649 0.662 0.753 !       0.70 eA-3 
Q145 0.696 0.514 0.282 !       0.69 eA-3 
Q146 0.867 0.930 0.470 !       0.69 eA-3 
Q147 0.733 0.030 0.906 !       0.68 eA-3 
Q148 0.312 0.740 0.040 !       0.66 eA-3 
Q149 0.212 0.828 0.480 !       0.65 eA-3 
Q150 0.555 0.499 0.739 !       0.65 eA-3 
Q151 0.170 0.423 0.798 !       0.65 eA-3 
Q152 0.236 0.377 0.867 !       0.65 eA-3 
Q153 0.624 0.008 0.263 !       0.64 eA-3 
Q154 0.188 0.094 0.418 !       0.63 eA-3 
Q155 0.625 0.622 0.488 !       0.63 eA-3 
Q156 0.852 0.230 0.015 !       0.63 eA-3 
C157 1.000 1.000 0.691 !       0.63 eA-3 
Q158 0.933 0.210 0.128 !       0.63 eA-3 
Q159 0.891 0.211 0.008 !       0.62 eA-3 
Q160 0.280 0.899 0.754 !       0.62 eA-3 
Q161 0.500 0.477 0.735 !       0.62 eA-3 
Q162 0.030 0.953 0.200 !       0.62 eA-3 
Q163 0.297 0.085 0.070 !       0.62 eA-3 
Q164 0.867 0.294 0.434 !       0.62 eA-3 
Q165 0.186 0.924 0.093 !       0.61 eA-3 
Q166 0.587 0.477 0.434 !       0.61 eA-3 
Q167 0.634 0.798 0.879 !       0.60 eA-3 
Q168 0.586 0.525 0.418 !       0.60 eA-3 
Q169 0.429 0.170 0.335 !       0.60 eA-3 
Q170 0.282 0.930 0.785 !       0.60 eA-3 
Q171 0.726 0.369 0.149 !       0.60 eA-3 
Q172 0.242 0.374 0.324 !       0.59 eA-3 
Q173 0.290 0.273 0.836 !       0.59 eA-3 
Q174 0.477 0.405 0.222 !       0.59 eA-3 
Q175 0.503 0.546 0.398 !       0.59 eA-3 
Q176 0.689 0.593 0.277 !       0.58 eA-3 
Q177 0.288 0.806 0.087 !       0.58 eA-3 
Q178 0.587 0.828 0.000 !       0.58 eA-3 
Q179 0.653 0.117 0.384 !       0.58 eA-3 
Q180 0.189 0.771 0.075 !       0.58 eA-3 
Q181 0.463 0.031 0.358 !       0.58 eA-3 
Q182 0.725 0.795 0.840 !       0.58 eA-3 
Q183 0.203 0.928 0.839 !       0.58 eA-3 
Q184 0.644 0.344 0.142 !       0.58 eA-3 
Q185 0.749 0.814 0.013 !       0.58 eA-3 
Q186 0.661 0.958 0.565 !       0.57 eA-3 
Q187 0.428 0.242 0.192 !       0.57 eA-3 
Q188 0.195 0.444 0.782 !       0.57 eA-3 
Q189 0.970 0.542 0.648 !       0.56 eA-3 
Q190 0.337 0.330 0.238 !       0.56 eA-3 
Q191 0.280 0.709 0.204 !       0.55 eA-3 
Q192 0.892 0.273 0.352 !       0.55 eA-3 
Q193 0.485 0.048 0.376 !       0.55 eA-3 
Q194 0.561 0.563 0.462 !       0.55 eA-3 
Q195 0.376 0.929 0.715 !       0.54 eA-3 
Q196 0.142 0.408 0.629 !       0.54 eA-3 
Q197 0.476 0.212 0.114 !       0.54 eA-3 
Q198 0.575 0.304 0.809 !       0.54 eA-3 
Q199 0.025 0.773 0.249 !       0.54 eA-3 
;
_refine_diff_density_max         3.404
_refine_diff_density_min         -1.811
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         11663
_refine_ls_number_restraints     1172
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0793P)²+355.6706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10143
_reflns_number_total             11663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00318_si_003.cif
_cod_data_source_block           Fe(PN2)(OTF)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086653--4086659.cif.
;
_cod_original_cell_volume        28363(4)
_cod_database_code               4086658
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.937
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.29776(3) 0.00432(3) 0.09633(2) 0.02335(16) Uani 1 1 d . . . . .
P1 P 0.27908(6) -0.05898(7) 0.06231(2) 0.0342(3) Uani 1 1 d D . . . .
P2 P 0.31163(4) 0.06825(5) 0.12971(2) 0.0190(2) Uani 1 1 d . . . . .
N1 N 0.20013(15) -0.05523(16) 0.10024(6) 0.0208(7) Uani 1 1 d . . . . .
N2 N 0.28235(15) 0.07089(17) 0.07953(5) 0.0245(7) Uani 1 1 d D . . . .
Cl1 Cl 0.10828(6) -0.17304(6) 0.19707(2) 0.0450(3) Uani 1 1 d . . . . .
C1 C 0.2164(2) -0.0572(2) 0.04506(7) 0.0280(9) Uani 1 1 d . . . . .
C2 C 0.16642(18) -0.05652(19) 0.05780(7) 0.0209(8) Uani 1 1 d . . . . .
C3 C 0.11903(19) -0.05396(19) 0.04500(7) 0.0228(8) Uani 1 1 d . . . . .
H3A H 0.0846 -0.0551 0.0535 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1215(2) -0.0498(2) 0.01978(7) 0.0278(9) Uani 1 1 d . . . . .
H4A H 0.0899 -0.0459 0.0111 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1698(2) -0.0513(2) 0.00734(7) 0.0301(10) Uani 1 1 d . . . . .
H5A H 0.1710 -0.0492 -0.0099 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2166(2) -0.0557(2) 0.01994(7) 0.0345(11) Uani 1 1 d . . . . .
H6A H 0.2491 -0.0578 0.0112 0.041 Uiso 1 1 calc R U . . .
C7 C 0.15700(18) -0.06858(18) 0.08391(7) 0.0204(8) Uani 1 1 d . . . . .
H7A H 0.1146 -0.0884 0.0896 0.025 Uiso 1 1 calc R U . . .
C8 C 0.17351(19) -0.08678(19) 0.12325(7) 0.0221(8) Uani 1 1 d . . . . .
C9 C 0.1842(2) -0.1352(2) 0.13081(8) 0.0289(9) Uani 1 1 d . . . . .
H9A H 0.2065 -0.1488 0.1206 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1619(2) -0.1633(2) 0.15333(8) 0.0304(9) Uani 1 1 d . . . . .
H10A H 0.1694 -0.1959 0.1588 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1288(2) -0.1433(2) 0.16766(7) 0.0296(9) Uani 1 1 d . . . . .
C12 C 0.11371(19) -0.0988(2) 0.15953(7) 0.0273(9) Uani 1 1 d . . . . .
H12A H 0.0888 -0.0875 0.1693 0.033 Uiso 1 1 calc R U . . .
C13 C 0.13531(18) -0.07110(19) 0.13694(7) 0.0215(8) Uani 1 1 d . . . . .
H13A H 0.1241 -0.0416 0.1308 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2518(7) -0.1391(4) 0.0708(3) 0.042(3) Uani 0.52(3) 1 d DG U P A 1
C15 C 0.1890(6) -0.1871(5) 0.0694(4) 0.040(2) Uani 0.52(3) 1 d G U P A 1
H15A H 0.1582 -0.1790 0.0624 0.048 Uiso 0.52(3) 1 calc R U P A 1
C16 C 0.1714(6) -0.2471(4) 0.0782(3) 0.042(2) Uani 0.52(3) 1 d G U P A 1
H16A H 0.1285 -0.2799 0.0772 0.050 Uiso 0.52(3) 1 calc R U P A 1
C17 C 0.2164(8) -0.2590(4) 0.0885(2) 0.048(2) Uani 0.52(3) 1 d G U P A 1
H17A H 0.2044 -0.2999 0.0945 0.058 Uiso 0.52(3) 1 calc R U P A 1
C18 C 0.2792(7) -0.2109(5) 0.0899(2) 0.049(2) Uani 0.52(3) 1 d G U P A 1
H18A H 0.3100 -0.2190 0.0969 0.059 Uiso 0.52(3) 1 calc R U P A 1
C19 C 0.2969(6) -0.1510(4) 0.0811(3) 0.043(2) Uani 0.52(3) 1 d G U P A 1
H19A H 0.3397 -0.1181 0.0820 0.051 Uiso 0.52(3) 1 calc R U P A 1
C14B C 0.2461(7) -0.1419(4) 0.0728(4) 0.039(2) Uani 0.48(3) 1 d DG U P A 2
C15B C 0.1823(7) -0.1849(6) 0.0690(4) 0.040(2) Uani 0.48(3) 1 d G U P A 2
H15B H 0.1567 -0.1724 0.0603 0.047 Uiso 0.48(3) 1 calc R U P A 2
C16B C 0.1560(6) -0.2461(5) 0.0781(3) 0.043(2) Uani 0.48(3) 1 d G U P A 2
H16B H 0.1125 -0.2755 0.0755 0.052 Uiso 0.48(3) 1 calc R U P A 2
C17B C 0.1935(8) -0.2643(4) 0.0908(2) 0.048(2) Uani 0.48(3) 1 d G U P A 2
H17B H 0.1755 -0.3061 0.0970 0.057 Uiso 0.48(3) 1 calc R U P A 2
C18B C 0.2572(8) -0.2213(6) 0.0945(3) 0.051(2) Uani 0.48(3) 1 d G U P A 2
H18B H 0.2828 -0.2337 0.1033 0.061 Uiso 0.48(3) 1 calc R U P A 2
C19B C 0.2835(6) -0.1601(5) 0.0855(3) 0.050(3) Uani 0.48(3) 1 d G U P A 2
H19B H 0.3271 -0.1307 0.0881 0.059 Uiso 0.48(3) 1 calc R U P A 2
C20 C 0.3352(5) -0.0565(6) 0.03996(19) 0.033(2) Uani 0.500(10) 1 d D U P A 1
C21 C 0.3758(5) 0.0035(6) 0.0309(2) 0.0301(18) Uani 0.500(10) 1 d . U P A 1
H21A H 0.3759 0.0392 0.0379 0.036 Uiso 0.500(10) 1 calc R U P A 1
C22 C 0.4158(5) 0.0121(6) 0.0118(2) 0.039(2) Uani 0.500(10) 1 d . U P A 1
H22A H 0.4435 0.0527 0.0052 0.046 Uiso 0.500(10) 1 calc R U P A 1
C23 C 0.4131(6) -0.0420(7) 0.0028(2) 0.050(2) Uani 0.500(10) 1 d . U P A 1
H23A H 0.4407 -0.0376 -0.0102 0.060 Uiso 0.500(10) 1 calc R U P A 1
C24 C 0.3733(7) -0.1012(7) 0.0115(3) 0.060(3) Uani 0.500(10) 1 d . U P A 1
H24A H 0.3735 -0.1365 0.0043 0.072 Uiso 0.500(10) 1 calc R U P A 1
C25 C 0.3325(6) -0.1105(7) 0.0306(2) 0.050(2) Uani 0.500(10) 1 d . U P A 1
H25A H 0.3044 -0.1514 0.0369 0.060 Uiso 0.500(10) 1 calc R U P A 1
C20B C 0.3436(4) -0.0336(4) 0.03909(13) 0.029(2) Uani 0.500(10) 1 d DG U P A 2
C21B C 0.3794(4) 0.0282(4) 0.03074(14) 0.030(2) Uani 0.500(10) 1 d G U P A 2
H21B H 0.3756 0.0611 0.0383 0.036 Uiso 0.500(10) 1 calc R U P A 2
C22B C 0.4207(3) 0.0418(4) 0.01133(14) 0.038(2) Uani 0.500(10) 1 d G U P A 2
H22B H 0.4452 0.0840 0.0056 0.045 Uiso 0.500(10) 1 calc R U P A 2
C23B C 0.4263(4) -0.0064(5) 0.00026(12) 0.047(2) Uani 0.500(10) 1 d G U P A 2
H23B H 0.4545 0.0029 -0.0130 0.057 Uiso 0.500(10) 1 calc R U P A 2
C24B C 0.3905(4) -0.0682(5) 0.00861(14) 0.051(2) Uani 0.500(10) 1 d G U P A 2
H24B H 0.3942 -0.1012 0.0010 0.062 Uiso 0.500(10) 1 calc R U P A 2
C25B C 0.3491(4) -0.0818(4) 0.02802(15) 0.041(2) Uani 0.500(10) 1 d G U P A 2
H25B H 0.3246 -0.1241 0.0337 0.049 Uiso 0.500(10) 1 calc R U P A 2
C26 C 0.3165(2) -0.0435(2) 0.11562(7) 0.0280(9) Uani 1 1 d . . . . .
C27 C 0.3801(2) 0.0437(2) 0.08899(7) 0.0324(10) Uani 1 1 d . . . . .
C28 C 0.24047(17) 0.07339(17) 0.13195(7) 0.0188(8) Uani 1 1 d . . . . .
C29 C 0.21341(17) 0.07988(18) 0.11024(6) 0.0192(8) Uani 1 1 d . . . . .
C30 C 0.15902(18) 0.08501(18) 0.11117(7) 0.0207(8) Uani 1 1 d . . . . .
H30A H 0.1420 0.0916 0.0966 0.025 Uiso 1 1 calc R U . . .
C31 C 0.12977(18) 0.08055(19) 0.13324(7) 0.0220(8) Uani 1 1 d . . . . .
H31A H 0.0917 0.0821 0.1338 0.026 Uiso 1 1 calc R U . . .
C32 C 0.15607(18) 0.07376(18) 0.15462(7) 0.0228(8) Uani 1 1 d . . . . .
H32A H 0.1359 0.0707 0.1698 0.027 Uiso 1 1 calc R U . . .
C33 C 0.21171(17) 0.07135(18) 0.15395(7) 0.0202(8) Uani 1 1 d . . . . .
H33A H 0.2302 0.0683 0.1687 0.024 Uiso 1 1 calc R U . . .
C34 C 0.24426(17) 0.09034(19) 0.08665(7) 0.0218(8) Uani 1 1 d . . . . .
H34A H 0.2355 0.1141 0.0752 0.026 Uiso 1 1 calc R U . . .
Cl2 Cl 0.4293(3) 0.1838(7) -0.01073(10) 0.0534(18) Uani 0.49(3) 1 d D U P B 1
C35 C 0.3173(8) 0.0967(8) 0.0572(2) 0.019(2) Uani 0.49(3) 1 d DG U P B 1
C36 C 0.3820(8) 0.1389(8) 0.05862(14) 0.026(3) Uani 0.49(3) 1 d DG U P B 1
H36 H 0.4028 0.1481 0.0739 0.032 Uiso 0.49(3) 1 calc R U P B 1
C37 C 0.4161(6) 0.1675(7) 0.03764(15) 0.033(3) Uani 0.49(3) 1 d DG U P B 1
H37 H 0.4603 0.1964 0.0386 0.039 Uiso 0.49(3) 1 calc R U P B 1
C38 C 0.3857(5) 0.1540(7) 0.01524(13) 0.030(2) Uani 0.49(3) 1 d DG U P B 1
C39 C 0.3210(5) 0.1119(7) 0.01382(19) 0.028(3) Uani 0.49(3) 1 d DG U P B 1
H39 H 0.3002 0.1026 -0.0015 0.033 Uiso 0.49(3) 1 calc R U P B 1
C40 C 0.2869(6) 0.0832(7) 0.0348(3) 0.026(3) Uani 0.49(3) 1 d DG U P B 1
H40 H 0.2427 0.0543 0.0338 0.032 Uiso 0.49(3) 1 calc R U P B 1
Cl2B Cl 0.4287(3) 0.2082(6) -0.00864(11) 0.0467(18) Uani 0.51(3) 1 d D U P B 2
C35B C 0.3156(7) 0.1096(7) 0.0582(2) 0.022(3) Uani 0.51(3) 1 d DG U P B 2
C36B C 0.3795(7) 0.1541(7) 0.06033(14) 0.023(2) Uani 0.51(3) 1 d DG U P B 2
H36B H 0.3995 0.1630 0.0758 0.028 Uiso 0.51(3) 1 calc R U P B 2
C37B C 0.4142(5) 0.1856(7) 0.03979(16) 0.026(2) Uani 0.51(3) 1 d DG U P B 2
H37B H 0.4579 0.2160 0.0412 0.032 Uiso 0.51(3) 1 calc R U P B 2
C38B C 0.3850(5) 0.1726(7) 0.01714(14) 0.032(2) Uani 0.51(3) 1 d DG U P B 2
C39B C 0.3211(5) 0.1281(7) 0.01504(19) 0.029(3) Uani 0.51(3) 1 d DG U P B 2
H39B H 0.3011 0.1192 -0.0004 0.034 Uiso 0.51(3) 1 calc R U P B 2
C40B C 0.2864(5) 0.0966(7) 0.0356(2) 0.021(2) Uani 0.51(3) 1 d DG U P B 2
H40B H 0.2427 0.0662 0.0342 0.025 Uiso 0.51(3) 1 calc R U P B 2
C41 C 0.32819(18) 0.04757(19) 0.15967(6) 0.0210(8) Uani 1 1 d . . . . .
C42 C 0.2869(2) -0.0114(2) 0.16930(7) 0.0277(9) Uani 1 1 d . . . . .
H42A H 0.2493 -0.0390 0.1607 0.033 Uiso 1 1 calc R U . . .
C43 C 0.2993(2) -0.0309(2) 0.19127(7) 0.0301(9) Uani 1 1 d . . . . .
H43A H 0.2702 -0.0712 0.1977 0.036 Uiso 1 1 calc R U . . .
C44 C 0.3548(2) 0.0092(2) 0.20381(7) 0.0286(9) Uani 1 1 d . . . . .
H44A H 0.3644 -0.0042 0.2187 0.034 Uiso 1 1 calc R U . . .
C45 C 0.3960(2) 0.0687(2) 0.19453(7) 0.0284(9) Uani 1 1 d . . . . .
H45A H 0.4334 0.0964 0.2032 0.034 Uiso 1 1 calc R U . . .
C46 C 0.38314(18) 0.0881(2) 0.17260(7) 0.0234(8) Uani 1 1 d . . . . .
H46A H 0.4117 0.1289 0.1664 0.028 Uiso 1 1 calc R U . . .
C47 C 0.37472(18) 0.1483(2) 0.12397(6) 0.0239(8) Uani 1 1 d . . . . .
C48 C 0.36355(18) 0.1981(2) 0.11962(7) 0.0234(8) Uani 1 1 d . . . . .
H48A H 0.3216 0.1911 0.1203 0.028 Uiso 1 1 calc R U . . .
C49 C 0.4136(2) 0.2579(2) 0.11431(7) 0.0287(9) Uani 1 1 d . . . . .
H49A H 0.4056 0.2917 0.1113 0.034 Uiso 1 1 calc R U . . .
C50 C 0.4744(2) 0.2688(2) 0.11330(7) 0.0311(10) Uani 1 1 d . . . . .
H50A H 0.5084 0.3100 0.1097 0.037 Uiso 1 1 calc R U . . .
C51 C 0.4863(2) 0.2197(2) 0.11753(7) 0.0320(10) Uani 1 1 d . . . . .
H51A H 0.5284 0.2272 0.1168 0.038 Uiso 1 1 calc R U . . .
C52 C 0.43688(19) 0.1598(2) 0.12284(7) 0.0267(9) Uani 1 1 d . . . . .
H52A H 0.4452 0.1263 0.1257 0.032 Uiso 1 1 calc R U . . .
O1 O 0.33505(16) -0.06710(17) 0.12820(6) 0.0393(8) Uani 1 1 d . . . . .
O2 O 0.43174(15) 0.0621(2) 0.08434(6) 0.0453(9) Uani 1 1 d . . . . .
S1 S 0.22023(5) 0.23210(6) 0.05833(2) 0.0326(3) Uani 1 1 d . . . . .
O3 O 0.20741(16) 0.24418(19) 0.08271(6) 0.0463(9) Uani 1 1 d . . . . .
O5 O 0.20259(15) 0.16818(16) 0.05321(5) 0.0363(7) Uani 1 1 d . . . . .
O4 O 0.20441(16) 0.26317(16) 0.03955(6) 0.0370(7) Uani 1 1 d . . . . .
C53 C 0.3061(2) 0.2728(3) 0.05698(9) 0.0443(12) Uani 1 1 d . . . . .
F1 F 0.32686(13) 0.26805(16) 0.03518(5) 0.0511(8) Uani 1 1 d . . . . .
F2 F 0.32946(16) 0.24847(19) 0.07309(6) 0.0651(10) Uani 1 1 d . . . . .
F3 F 0.33204(15) 0.33453(16) 0.06190(6) 0.0634(10) Uani 1 1 d . . . . .
S2 S 0.0000 0.0000 0.20196(16) 0.0229(12) Uani 0.67(2) 3 d DS TU P C 1
O6 O 0.0293(4) 0.0665(2) 0.19624(18) 0.0278(19) Uani 0.67(2) 1 d D U P C 1
C54 C 0.0000 0.0000 0.2356(2) 0.025(2) Uani 0.67(2) 3 d DS TU P C 1
F4 F 0.0584(2) 0.0306(5) 0.24470(13) 0.046(2) Uani 0.67(2) 1 d D U P C 1
S2B S 0.0000 0.0000 0.1947(3) 0.026(2) Uani 0.33(2) 3 d DS TU P C 2
O6B O 0.0402(9) 0.0658(4) 0.1884(3) 0.030(4) Uani 0.33(2) 1 d D U P C 2
C54B C 0.0000 0.0000 0.2283(3) 0.026(3) Uani 0.33(2) 3 d DS TU P C 2
F4B F 0.0504(5) -0.0009(10) 0.2374(3) 0.038(3) Uani 0.33(2) 1 d D U P C 2
S3 S 0.0000 0.0000 0.08180(3) 0.0173(3) Uani 1 3 d DS T P . .
O7 O 0.03760(12) -0.02879(13) 0.08774(5) 0.0218(6) Uani 1 1 d D . . . .
C55 C 0.0000 0.0000 0.04823(11) 0.0218(14) Uani 1 3 d DS T P . .
F5 F 0.05808(11) 0.03768(11) 0.03948(4) 0.0267(5) Uani 1 1 d D . . . .
S4 S 0.3333 0.6667 0.09796(18) 0.0621(17) Uani 0.443(8) 3 d DS TU P D 1
O8 O 0.3569(13) 0.6230(11) 0.1027(3) 0.084(4) Uani 0.443(8) 1 d D U P D 1
C56 C 0.3333 0.6667 0.0641(2) 0.084(3) Uani 0.443(8) 3 d DS TU P D 1
F6 F 0.3889(5) 0.6835(8) 0.0533(2) 0.151(6) Uani 0.443(8) 1 d D U P D 1
S4B S 0.3333 0.6667 0.1078(3) 0.075(2) Uani 0.272(8) 3 d DS TU P E 3
O8B O 0.3521(15) 0.6233(13) 0.0989(4) 0.047(3) Uani 0.272(8) 1 d D U P E 3
C56B C 0.3333 0.6667 0.1411(3) 0.076(3) Uani 0.272(8) 3 d DS TU P E 3
F6B F 0.2918(9) 0.6079(6) 0.1490(4) 0.121(6) Uani 0.272(8) 1 d D U P E 3
S4C S 0.3333 0.6667 0.0897(3) 0.082(2) Uani 0.284(7) 3 d DS TU P F 4
O8C O 0.3546(9) 0.6238(8) 0.0829(4) 0.088(4) Uani 0.284(7) 1 d D U P F 4
C56C C 0.3333 0.6667 0.1235(3) 0.061(3) Uani 0.284(7) 3 d DS TU P F 4
F6C F 0.2930(9) 0.6064(5) 0.1311(3) 0.113(5) Uani 0.284(7) 1 d D U P F 4
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'
P P 0.1023 0.0942 '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
C27 Fe1 C26 84.2(2) . .
C27 Fe1 N2 94.29(18) . .
C26 Fe1 N2 169.35(16) . .
C27 Fe1 N1 168.83(17) . .
C26 Fe1 N1 93.45(17) . .
N2 Fe1 N1 90.00(13) . .
C27 Fe1 P2 94.03(14) . .
C26 Fe1 P2 88.41(13) . .
N2 Fe1 P2 81.17(9) . .
N1 Fe1 P2 96.82(9) . .
C27 Fe1 P1 88.28(14) . .
C26 Fe1 P1 94.08(13) . .
N2 Fe1 P1 96.41(10) . .
N1 Fe1 P1 81.00(9) . .
P2 Fe1 P1 176.77(4) . .
C14 P1 C20 94.3(8) . .
C14 P1 C1 107.8(5) . .
C20 P1 C1 106.0(4) . .
C1 P1 C14B 106.0(5) . .
C1 P1 C20B 102.4(3) . .
C14B P1 C20B 113.9(7) . .
C14 P1 Fe1 111.1(6) . .
C20 P1 Fe1 128.9(4) . .
C1 P1 Fe1 106.96(13) . .
C14B P1 Fe1 108.1(6) . .
C20B P1 Fe1 118.4(3) . .
C28 P2 C47 105.36(19) . .
C28 P2 C41 108.14(17) . .
C47 P2 C41 105.62(18) . .
C28 P2 Fe1 106.15(12) . .
C47 P2 Fe1 110.32(13) . .
C41 P2 Fe1 120.33(13) . .
C7 N1 C8 112.2(3) . .
C7 N1 Fe1 127.2(3) . .
C8 N1 Fe1 120.6(2) . .
C34 N2 C35 118.1(8) . .
C34 N2 C35B 105.8(7) . .
C34 N2 Fe1 126.9(3) . .
C35 N2 Fe1 115.0(8) . .
C35B N2 Fe1 127.2(7) . .
C6 C1 C2 119.1(4) . .
C6 C1 P1 122.0(3) . .
C2 C1 P1 118.9(3) . .
C3 C2 C1 119.7(3) . .
C3 C2 C7 117.3(3) . .
C1 C2 C7 122.3(3) . .
C2 C3 C4 120.3(4) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
C5 C4 C3 119.9(4) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C4 C5 C6 120.2(4) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C1 C6 C5 120.6(4) . .
C1 C6 H6A 119.7 . .
C5 C6 H6A 119.7 . .
N1 C7 C2 127.2(4) . .
N1 C7 H7A 116.4 . .
C2 C7 H7A 116.4 . .
C13 C8 C9 120.4(4) . .
C13 C8 N1 120.5(3) . .
C9 C8 N1 119.0(4) . .
C10 C9 C8 119.5(4) . .
C10 C9 H9A 120.2 . .
C8 C9 H9A 120.2 . .
C11 C10 C9 119.1(4) . .
C11 C10 H10A 120.4 . .
C9 C10 H10A 120.4 . .
C10 C11 C12 121.7(4) . .
C10 C11 Cl1 118.7(3) . .
C12 C11 Cl1 119.6(3) . .
C11 C12 C13 119.1(4) . .
C11 C12 H12A 120.4 . .
C13 C12 H12A 120.4 . .
C12 C13 C8 119.6(4) . .
C12 C13 H13A 120.2 . .
C8 C13 H13A 120.2 . .
C15 C14 C19 120.0 . .
C15 C14 P1 124.1(8) . .
C19 C14 P1 115.7(8) . .
C16 C15 C14 120.0 . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C15 C16 C17 120.0 . .
C15 C16 H16A 120.0 . .
C17 C16 H16A 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
C18 C19 C14 120.0 . .
C18 C19 H19A 120.0 . .
C14 C19 H19A 120.0 . .
C15B C14B C19B 120.0 . .
C15B C14B P1 119.3(9) . .
C19B C14B P1 120.6(9) . .
C14B C15B C16B 120.0 . .
C14B C15B H15B 120.0 . .
C16B C15B H15B 120.0 . .
C17B C16B C15B 120.0 . .
C17B C16B H16B 120.0 . .
C15B C16B H16B 120.0 . .
C18B C17B C16B 120.0 . .
C18B C17B H17B 120.0 . .
C16B C17B H17B 120.0 . .
C17B C18B C19B 120.0 . .
C17B C18B H18B 120.0 . .
C19B C18B H18B 120.0 . .
C18B C19B C14B 120.0 . .
C18B C19B H19B 120.0 . .
C14B C19B H19B 120.0 . .
C25 C20 C21 122.7(8) . .
C25 C20 P1 122.9(8) . .
C21 C20 P1 113.9(8) . .
C22 C21 C20 120.8(9) . .
C22 C21 H21A 119.6 . .
C20 C21 H21A 119.6 . .
C21 C22 C23 116.0(11) . .
C21 C22 H22A 122.0 . .
C23 C22 H22A 122.0 . .
C24 C23 C22 123.8(10) . .
C24 C23 H23A 118.1 . .
C22 C23 H23A 118.1 . .
C23 C24 C25 120.7(11) . .
C23 C24 H24A 119.6 . .
C25 C24 H24A 119.6 . .
C20 C25 C24 116.0(11) . .
C20 C25 H25A 122.0 . .
C24 C25 H25A 122.0 . .
C21B C20B C25B 120.0 . .
C21B C20B P1 123.5(4) . .
C25B C20B P1 116.1(4) . .
C20B C21B C22B 120.0 . .
C20B C21B H21B 120.0 . .
C22B C21B H21B 120.0 . .
C23B C22B C21B 120.0 . .
C23B C22B H22B 120.0 . .
C21B C22B H22B 120.0 . .
C22B C23B C24B 120.0 . .
C22B C23B H23B 120.0 . .
C24B C23B H23B 120.0 . .
C23B C24B C25B 120.0 . .
C23B C24B H24B 120.0 . .
C25B C24B H24B 120.0 . .
C24B C25B C20B 120.0 . .
C24B C25B H25B 120.0 . .
C20B C25B H25B 120.0 . .
O1 C26 Fe1 171.7(4) . .
O2 C27 Fe1 172.3(5) . .
C33 C28 C29 119.0(3) . .
C33 C28 P2 122.9(3) . .
C29 C28 P2 118.1(3) . .
C30 C29 C28 119.9(3) . .
C30 C29 C34 116.7(3) . .
C28 C29 C34 122.8(3) . .
C31 C30 C29 120.1(3) . .
C31 C30 H30A 119.9 . .
C29 C30 H30A 119.9 . .
C30 C31 C32 120.0(4) . .
C30 C31 H31A 120.0 . .
C32 C31 H31A 120.0 . .
C31 C32 C33 120.2(4) . .
C31 C32 H32A 119.9 . .
C33 C32 H32A 119.9 . .
C28 C33 C32 120.7(3) . .
C28 C33 H33A 119.7 . .
C32 C33 H33A 119.7 . .
N2 C34 C29 127.3(4) . .
N2 C34 H34A 116.3 . .
C29 C34 H34A 116.3 . .
C36 C35 C40 120.0 . .
C36 C35 N2 118.6(10) . .
C40 C35 N2 121.2(10) . .
C35 C36 C37 120.0 . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 120.0 . .
C37 C38 Cl2 119.5(5) . .
C39 C38 Cl2 120.2(5) . .
C40 C39 C38 120.0 . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C35 120.0 . .
C39 C40 H40 120.0 . .
C35 C40 H40 120.0 . .
C36B C35B C40B 120.0 . .
C36B C35B N2 118.7(9) . .
C40B C35B N2 120.8(9) . .
C35B C36B C37B 120.0 . .
C35B C36B H36B 120.0 . .
C37B C36B H36B 120.0 . .
C38B C37B C36B 120.0 . .
C38B C37B H37B 120.0 . .
C36B C37B H37B 120.0 . .
C39B C38B C37B 120.0 . .
C39B C38B Cl2B 119.7(4) . .
C37B C38B Cl2B 120.2(5) . .
C40B C39B C38B 120.0 . .
C40B C39B H39B 120.0 . .
C38B C39B H39B 120.0 . .
C39B C40B C35B 120.0 . .
C39B C40B H40B 120.0 . .
C35B C40B H40B 120.0 . .
C42 C41 C46 118.9(3) . .
C42 C41 P2 119.0(3) . .
C46 C41 P2 122.0(3) . .
C41 C42 C43 121.3(4) . .
C41 C42 H42A 119.4 . .
C43 C42 H42A 119.4 . .
C42 C43 C44 119.5(4) . .
C42 C43 H43A 120.2 . .
C44 C43 H43A 120.2 . .
C45 C44 C43 119.7(4) . .
C45 C44 H44A 120.2 . .
C43 C44 H44A 120.2 . .
C44 C45 C46 120.5(4) . .
C44 C45 H45A 119.7 . .
C46 C45 H45A 119.7 . .
C45 C46 C41 120.1(4) . .
C45 C46 H46A 120.0 . .
C41 C46 H46A 120.0 . .
C48 C47 C52 118.9(4) . .
C48 C47 P2 122.7(3) . .
C52 C47 P2 118.4(3) . .
C49 C48 C47 120.1(4) . .
C49 C48 H48A 120.0 . .
C47 C48 H48A 120.0 . .
C50 C49 C48 120.6(4) . .
C50 C49 H49A 119.7 . .
C48 C49 H49A 119.7 . .
C49 C50 C51 120.0(4) . .
C49 C50 H50A 120.0 . .
C51 C50 H50A 120.0 . .
C52 C51 C50 119.9(4) . .
C52 C51 H51A 120.0 . .
C50 C51 H51A 120.0 . .
C51 C52 C47 120.5(4) . .
C51 C52 H52A 119.8 . .
C47 C52 H52A 119.8 . .
O5 S1 O3 115.5(2) . .
O5 S1 O4 114.90(19) . .
O3 S1 O4 114.5(2) . .
O5 S1 C53 103.0(2) . .
O3 S1 C53 103.6(2) . .
O4 S1 C53 102.8(2) . .
F1 C53 F3 107.1(4) . .
F1 C53 F2 107.0(5) . .
F3 C53 F2 107.4(4) . .
F1 C53 S1 112.0(3) . .
F3 C53 S1 111.9(4) . .
F2 C53 S1 111.1(4) . .
O6 S2 O6 115.4(2) . 2
O6 S2 O6 115.4(2) . 3
O6 S2 O6 115.4(2) 2 3
O6 S2 C54 102.6(3) . .
O6 S2 C54 102.6(3) 2 .
O6 S2 C54 102.6(3) 3 .
F4 C54 F4 106.8(5) 3 2
F4 C54 F4 106.8(5) 3 .
F4 C54 F4 106.8(5) 2 .
F4 C54 S2 112.1(4) 3 .
F4 C54 S2 112.1(4) 2 .
F4 C54 S2 112.1(4) . .
O6B S2B O6B 114.5(5) 2 3
O6B S2B O6B 114.5(5) 2 .
O6B S2B O6B 114.5(5) 3 .
O6B S2B C54B 103.8(6) 2 .
O6B S2B C54B 103.8(6) 3 .
O6B S2B C54B 103.8(6) . .
F4B C54B F4B 107.0(7) . 2
F4B C54B F4B 107.0(7) . 3
F4B C54B F4B 107.0(7) 2 3
F4B C54B S2B 111.8(6) . .
F4B C54B S2B 111.8(6) 2 .
F4B C54B S2B 111.8(6) 3 .
O7 S3 O7 115.04(9) 2 3
O7 S3 O7 115.04(9) 2 .
O7 S3 O7 115.04(9) 3 .
O7 S3 C55 103.07(12) 2 .
O7 S3 C55 103.07(12) 3 .
O7 S3 C55 103.07(12) . .
F5 C55 F5 107.8(3) 3 2
F5 C55 F5 107.8(3) 3 .
F5 C55 F5 107.8(3) 2 .
F5 C55 S3 111.1(3) 3 .
F5 C55 S3 111.1(3) 2 .
F5 C55 S3 111.1(3) . .
O8 S4 O8 117.0(4) 3_565 2_665
O8 S4 O8 117.0(4) 3_565 .
O8 S4 O8 117.0(4) 2_665 .
O8 S4 C56 100.2(7) 3_565 .
O8 S4 C56 100.2(7) 2_665 .
O8 S4 C56 100.2(7) . .
F6 C56 F6 102.0(10) 2_665 3_565
F6 C56 F6 102.0(10) 2_665 .
F6 C56 F6 102.0(10) 3_565 .
F6 C56 S4 116.2(8) 2_665 .
F6 C56 S4 116.2(8) 3_565 .
F6 C56 S4 116.2(8) . .
O8B S4B O8B 109.1(9) 3_565 2_665
O8B S4B O8B 109.1(9) 3_565 .
O8B S4B O8B 109.1(9) 2_665 .
O8B S4B C56B 109.8(8) 3_565 .
O8B S4B C56B 109.8(8) 2_665 .
O8B S4B C56B 109.8(8) . .
F6B C56B F6B 110.2(9) . 3_565
F6B C56B F6B 110.2(9) . 2_665
F6B C56B F6B 110.2(9) 3_565 2_665
F6B C56B S4B 108.8(9) . .
F6B C56B S4B 108.8(9) 3_565 .
F6B C56B S4B 108.8(9) 2_665 .
O8C S4C O8C 113.4(7) 3_565 2_665
O8C S4C O8C 113.4(7) 3_565 .
O8C S4C O8C 113.4(7) 2_665 .
O8C S4C C56C 105.1(8) 3_565 .
O8C S4C C56C 105.1(8) 2_665 .
O8C S4C C56C 105.1(8) . .
F6C C56C F6C 111.1(8) 3_565 2_665
F6C C56C F6C 111.0(8) 3_565 .
F6C C56C F6C 111.0(8) 2_665 .
F6C C56C S4C 107.8(9) 3_565 .
F6C C56C S4C 107.8(9) 2_665 .
F6C C56C S4C 107.8(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C27 1.788(4) .
Fe1 C26 1.798(4) .
Fe1 N2 2.061(4) .
Fe1 N1 2.092(3) .
Fe1 P2 2.3207(11) .
Fe1 P1 2.3209(12) .
P1 C14 1.784(6) .
P1 C20 1.818(7) .
P1 C1 1.819(4) .
P1 C14B 1.855(6) .
P1 C20B 1.875(5) .
P2 C28 1.808(4) .
P2 C47 1.812(4) .
P2 C41 1.826(4) .
N1 C7 1.295(5) .
N1 C8 1.454(5) .
N2 C34 1.298(5) .
N2 C35 1.447(6) .
N2 C35B 1.468(6) .
Cl1 C11 1.739(4) .
C1 C6 1.381(6) .
C1 C2 1.415(6) .
C2 C3 1.382(5) .
C2 C7 1.460(5) .
C3 C4 1.389(6) .
C3 H3A 0.9500 .
C4 C5 1.379(6) .
C4 H4A 0.9500 .
C5 C6 1.386(6) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C13 1.393(6) .
C8 C9 1.394(6) .
C9 C10 1.388(6) .
C9 H9A 0.9500 .
C10 C11 1.381(7) .
C10 H10A 0.9500 .
C11 C12 1.383(6) .
C12 C13 1.386(6) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 C15 1.3900 .
C14 C19 1.3900 .
C15 C16 1.3900 .
C15 H15A 0.9500 .
C16 C17 1.3900 .
C16 H16A 0.9500 .
C17 C18 1.3900 .
C17 H17A 0.9500 .
C18 C19 1.3900 .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C14B C15B 1.3900 .
C14B C19B 1.3900 .
C15B C16B 1.3900 .
C15B H15B 0.9500 .
C16B C17B 1.3900 .
C16B H16B 0.9500 .
C17B C18B 1.3900 .
C17B H17B 0.9500 .
C18B C19B 1.3900 .
C18B H18B 0.9500 .
C19B H19B 0.9500 .
C20 C25 1.384(16) .
C20 C21 1.389(16) .
C21 C22 1.376(15) .
C21 H21A 0.9500 .
C22 C23 1.380(15) .
C22 H22A 0.9500 .
C23 C24 1.363(19) .
C23 H23A 0.9500 .
C24 C25 1.387(16) .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
C20B C21B 1.3900 .
C20B C25B 1.3900 .
C21B C22B 1.3900 .
C21B H21B 0.9500 .
C22B C23B 1.3900 .
C22B H22B 0.9500 .
C23B C24B 1.3900 .
C23B H23B 0.9500 .
C24B C25B 1.3900 .
C24B H24B 0.9500 .
C25B H25B 0.9500 .
C26 O1 1.128(5) .
C27 O2 1.135(5) .
C28 C33 1.386(5) .
C28 C29 1.410(5) .
C29 C30 1.396(5) .
C29 C34 1.456(5) .
C30 C31 1.384(5) .
C30 H30A 0.9500 .
C31 C32 1.388(6) .
C31 H31A 0.9500 .
C32 C33 1.389(6) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
Cl2 C38 1.710(5) .
C35 C36 1.3900 .
C35 C40 1.3900 .
C36 C37 1.3900 .
C36 H36 0.9500 .
C37 C38 1.3900 .
C37 H37 0.9500 .
C38 C39 1.3900 .
C39 C40 1.3900 .
C39 H39 0.9500 .
C40 H40 0.9500 .
Cl2B C38B 1.724(4) .
C35B C36B 1.3900 .
C35B C40B 1.3900 .
C36B C37B 1.3900 .
C36B H36B 0.9500 .
C37B C38B 1.3900 .
C37B H37B 0.9500 .
C38B C39B 1.3900 .
C39B C40B 1.3900 .
C39B H39B 0.9500 .
C40B H40B 0.9500 .
C41 C42 1.385(6) .
C41 C46 1.398(5) .
C42 C43 1.385(6) .
C42 H42A 0.9500 .
C43 C44 1.395(6) .
C43 H43A 0.9500 .
C44 C45 1.385(6) .
C44 H44A 0.9500 .
C45 C46 1.387(6) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C47 C48 1.393(6) .
C47 C52 1.400(6) .
C48 C49 1.388(6) .
C48 H48A 0.9500 .
C49 C50 1.373(6) .
C49 H49A 0.9500 .
C50 C51 1.387(7) .
C50 H50A 0.9500 .
C51 C52 1.384(6) .
C51 H51A 0.9500 .
C52 H52A 0.9500 .
S1 O5 1.424(4) .
S1 O3 1.439(3) .
S1 O4 1.443(3) .
S1 C53 1.818(5) .
C53 F1 1.328(6) .
C53 F3 1.339(7) .
C53 F2 1.342(6) .
S2 O6 1.445(5) .
S2 O6 1.445(5) 2
S2 O6 1.445(5) 3
S2 C54 1.848(8) .
C54 F4 1.333(5) 3
C54 F4 1.333(5) 2
C54 F4 1.333(5) .
S2B O6B 1.444(7) 2
S2B O6B 1.444(7) 3
S2B O6B 1.444(7) .
S2B C54B 1.850(10) .
C54B F4B 1.337(7) .
C54B F4B 1.337(7) 2
C54B F4B 1.337(7) 3
S3 O7 1.445(2) 2
S3 O7 1.445(2) 3
S3 O7 1.445(2) .
S3 C55 1.845(6) .
C55 F5 1.335(3) 3
C55 F5 1.335(3) 2
C55 F5 1.335(3) .
S4 O8 1.466(7) 3_565
S4 O8 1.466(7) 2_665
S4 O8 1.466(7) .
S4 C56 1.863(10) .
C56 F6 1.342(8) 2_665
C56 F6 1.342(8) 3_565
C56 F6 1.342(8) .
S4B O8B 1.433(7) 3_565
S4B O8B 1.433(7) 2_665
S4B O8B 1.433(7) .
S4B C56B 1.834(10) .
C56B F6B 1.349(8) .
C56B F6B 1.349(8) 3_565
C56B F6B 1.349(8) 2_665
S4C O8C 1.431(8) 3_565
S4C O8C 1.431(8) 2_665
S4C O8C 1.431(8) .
S4C C56C 1.861(10) .
C56C F6C 1.363(8) 3_565
C56C F6C 1.363(8) 2_665
C56C F6C 1.363(8) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 0.491 0.041 6217 1381 ' '
