#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:41:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178529 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/34/4063436.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_4063436
loop_
_publ_author_name
'Volpe, Emily C.'
'Wolczanski, Peter T.'
'Lobkovsky, Emil B.'
_publ_section_title
;
 Aryl-Containing Pyridine-Imine and Azaallyl Chelates of Iron toward
 Strong Field Coordination Compounds
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              364
_journal_paper_doi               10.1021/om900793c
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C23 H38 Fe N P3, C F3 O3 S'
_chemical_formula_sum            'C24 H38 F3 Fe N O3 P3 S'
_chemical_formula_weight         626.37
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.1590(6)
_cell_length_b                   12.6587(3)
_cell_length_c                   18.8974(4)
_cell_measurement_reflns_used    8876
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.53
_cell_volume                     5769.9(2)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48646
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.9236
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         14326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.3446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                9881
_reflns_number_total             14326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900793c_si_002.cif
_cod_data_source_block           ev14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4063436
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
Fe1 Fe 0.386315(11) 0.71530(2) 0.365919(15) 0.02074(7) Uani 1 1 d . . .
Fe2 Fe 0.104280(10) 0.23383(2) 0.307532(13) 0.01623(6) Uani 1 1 d . . .
S1 S 0.65217(2) 0.84087(4) 0.37393(3) 0.03034(13) Uani 1 1 d . . .
S2 S 0.12323(2) 0.72735(4) 0.05927(3) 0.02822(12) Uani 1 1 d . . .
P1 P 0.30111(2) 0.73238(4) 0.41297(3) 0.02458(12) Uani 1 1 d . . .
P2 P 0.43196(2) 0.78973(5) 0.46347(3) 0.03037(14) Uani 1 1 d . . .
P3 P 0.46848(2) 0.65986(4) 0.32081(3) 0.02618(13) Uani 1 1 d . . .
P4 P 0.08637(2) 0.11562(4) 0.39707(3) 0.01988(11) Uani 1 1 d . . .
P5 P 0.17332(2) 0.13122(4) 0.26810(3) 0.02131(12) Uani 1 1 d . . .
P6 P 0.12880(2) 0.37644(4) 0.24049(3) 0.01989(11) Uani 1 1 d . . .
F1 F 0.73159(8) 0.96098(14) 0.42627(10) 0.0900(6) Uani 1 1 d . . .
F2 F 0.68336(8) 0.89356(13) 0.50427(8) 0.0720(5) Uani 1 1 d . . .
F3 F 0.74104(7) 0.79804(14) 0.45391(9) 0.0826(6) Uani 1 1 d . . .
F4 F 0.15215(6) 0.73403(11) 0.19573(7) 0.0462(4) Uani 1 1 d . . .
F5 F 0.21013(6) 0.65303(11) 0.13273(8) 0.0515(4) Uani 1 1 d . . .
F6 F 0.20591(5) 0.82226(10) 0.13105(7) 0.0405(3) Uani 1 1 d . . .
O1 O 0.68504(7) 0.81051(15) 0.31664(9) 0.0527(5) Uani 1 1 d . . .
O2 O 0.62133(7) 0.93635(14) 0.36329(9) 0.0541(5) Uani 1 1 d . . .
O3 O 0.62250(7) 0.75548(14) 0.40368(10) 0.0579(5) Uani 1 1 d . . .
O4 O 0.15631(6) 0.72483(13) -0.00171(8) 0.0402(4) Uani 1 1 d . . .
O5 O 0.09157(6) 0.82219(12) 0.06750(8) 0.0382(4) Uani 1 1 d . . .
O6 O 0.09439(6) 0.63098(12) 0.07415(8) 0.0393(4) Uani 1 1 d . . .
N1 N 0.34999(7) 0.66111(13) 0.27937(8) 0.0251(4) Uani 1 1 d . . .
N2 N 0.04009(6) 0.31059(12) 0.33736(8) 0.0191(4) Uani 1 1 d . . .
C1 C 0.37720(8) 0.56154(16) 0.39410(11) 0.0252(5) Uani 1 1 d . . .
C2 C 0.39029(9) 0.50357(18) 0.45579(12) 0.0352(6) Uani 1 1 d . . .
H2 H 0.4056(9) 0.5396(17) 0.4975(11) 0.038(6) Uiso 1 1 d . . .
C3 C 0.37953(10) 0.39591(19) 0.46108(14) 0.0437(7) Uani 1 1 d . . .
H3 H 0.3880(10) 0.3662(19) 0.5041(13) 0.053(8) Uiso 1 1 d . . .
C4 C 0.35656(10) 0.34089(19) 0.40346(15) 0.0449(7) Uani 1 1 d . . .
H4 H 0.3509(9) 0.2703(18) 0.4057(12) 0.040(7) Uiso 1 1 d . . .
C5 C 0.34262(9) 0.39267(18) 0.34126(13) 0.0365(6) Uani 1 1 d . . .
H5 H 0.3254(9) 0.3574(17) 0.3013(12) 0.042(7) Uiso 1 1 d . . .
C6 C 0.35202(8) 0.50131(15) 0.33748(11) 0.0251(5) Uani 1 1 d . . .
C7 C 0.33764(8) 0.56196(17) 0.27473(11) 0.0274(5) Uani 1 1 d . . .
H7 H 0.3216(8) 0.5351(16) 0.2339(10) 0.031(6) Uiso 1 1 d . . .
C8 C 0.33892(10) 0.73223(19) 0.21916(12) 0.0380(6) Uani 1 1 d . . .
H8B H 0.3007(9) 0.7236(16) 0.2030(11) 0.031(6) Uiso 1 1 d . . .
H8A H 0.3628(10) 0.7093(19) 0.1798(13) 0.057(8) Uiso 1 1 d . . .
C9 C 0.35393(8) 0.84169(18) 0.24279(12) 0.0324(5) Uani 1 1 d . . .
C10 C 0.34279(9) 0.9266(2) 0.19715(13) 0.0419(6) Uani 1 1 d . . .
H10 H 0.3247(9) 0.9157(18) 0.1501(12) 0.042(7) Uiso 1 1 d . . .
C11 C 0.35676(10) 1.0284(2) 0.21919(14) 0.0476(7) Uani 1 1 d . . .
H11 H 0.3501(9) 1.0766(17) 0.1874(11) 0.033(6) Uiso 1 1 d . . .
C12 C 0.38045(10) 1.04411(19) 0.28566(15) 0.0435(7) Uani 1 1 d . . .
H12 H 0.3878(9) 1.1108(18) 0.3048(11) 0.039(7) Uiso 1 1 d . . .
C13 C 0.39111(9) 0.95913(18) 0.33085(13) 0.0369(6) Uani 1 1 d . . .
H13 H 0.4093(9) 0.9719(17) 0.3740(11) 0.034(6) Uiso 1 1 d . . .
C14 C 0.37852(8) 0.85412(16) 0.31190(12) 0.0291(5) Uani 1 1 d . . .
C15 C 0.29324(9) 0.68520(19) 0.50278(11) 0.0368(6) Uani 1 1 d . . .
H15A H 0.2557 0.7012 0.5169 0.055 Uiso 1 1 calc R . .
H15B H 0.3204 0.7203 0.5353 0.055 Uiso 1 1 calc R . .
H15C H 0.2993 0.6087 0.5046 0.055 Uiso 1 1 calc R . .
C16 C 0.24424(9) 0.66192(19) 0.36689(12) 0.0387(6) Uani 1 1 d . . .
H16A H 0.2526 0.5862 0.3666 0.058 Uiso 1 1 calc R . .
H16B H 0.2395 0.6877 0.3180 0.058 Uiso 1 1 calc R . .
H16C H 0.2100 0.6739 0.3912 0.058 Uiso 1 1 calc R . .
C17 C 0.27178(9) 0.86496(17) 0.41339(14) 0.0413(6) Uani 1 1 d . . .
H17A H 0.2365 0.8635 0.4364 0.062 Uiso 1 1 calc R . .
H17B H 0.2655 0.8900 0.3645 0.062 Uiso 1 1 calc R . .
H17C H 0.2976 0.9127 0.4394 0.062 Uiso 1 1 calc R . .
C18 C 0.49678(9) 0.86059(19) 0.44933(13) 0.0425(6) Uani 1 1 d . . .
H18A H 0.5100 0.8952 0.4935 0.064 Uiso 1 1 calc R . .
H18B H 0.4901 0.9139 0.4122 0.064 Uiso 1 1 calc R . .
H18C H 0.5248 0.8104 0.4347 0.064 Uiso 1 1 calc R . .
C19 C 0.39720(10) 0.8917(2) 0.51410(13) 0.0462(7) Uani 1 1 d . . .
H19A H 0.3634 0.8623 0.5325 0.069 Uiso 1 1 calc R . .
H19B H 0.3876 0.9518 0.4831 0.069 Uiso 1 1 calc R . .
H19C H 0.4221 0.9154 0.5537 0.069 Uiso 1 1 calc R . .
C20 C 0.45636(11) 0.7080(2) 0.53890(12) 0.0475(7) Uani 1 1 d . . .
H20A H 0.4780 0.7516 0.5732 0.071 Uiso 1 1 calc R . .
H20B H 0.4797 0.6508 0.5223 0.071 Uiso 1 1 calc R . .
H20C H 0.4244 0.6779 0.5615 0.071 Uiso 1 1 calc R . .
C21 C 0.51813(9) 0.59279(18) 0.38123(13) 0.0371(6) Uani 1 1 d . . .
H21A H 0.5000 0.5328 0.4032 0.056 Uiso 1 1 calc R . .
H21B H 0.5318 0.6421 0.4182 0.056 Uiso 1 1 calc R . .
H21C H 0.5493 0.5673 0.3549 0.056 Uiso 1 1 calc R . .
C22 C 0.46253(9) 0.5632(2) 0.24929(13) 0.0470(7) Uani 1 1 d . . .
H22A H 0.4996 0.5455 0.2342 0.070 Uiso 1 1 calc R . .
H22B H 0.4403 0.5928 0.2091 0.070 Uiso 1 1 calc R . .
H22C H 0.4446 0.4992 0.2660 0.070 Uiso 1 1 calc R . .
C23 C 0.50807(9) 0.76271(18) 0.27887(13) 0.0375(6) Uani 1 1 d . . .
H23A H 0.5179 0.8181 0.3136 0.056 Uiso 1 1 calc R . .
H23B H 0.4856 0.7932 0.2392 0.056 Uiso 1 1 calc R . .
H23C H 0.5419 0.7321 0.2613 0.056 Uiso 1 1 calc R . .
C24 C 0.14106(8) 0.32224(14) 0.38818(10) 0.0211(4) Uani 1 1 d . . .
C25 C 0.19556(8) 0.33238(16) 0.41641(11) 0.0271(5) Uani 1 1 d . . .
H25 H 0.2248(9) 0.2975(16) 0.3975(11) 0.031(6) Uiso 1 1 d . . .
C26 C 0.20984(9) 0.40360(17) 0.47072(12) 0.0330(5) Uani 1 1 d . . .
H26 H 0.2472(8) 0.4048(16) 0.4900(10) 0.029(6) Uiso 1 1 d . . .
C27 C 0.17055(10) 0.46811(17) 0.49897(11) 0.0329(6) Uani 1 1 d . . .
H27 H 0.1813(11) 0.516(2) 0.5357(14) 0.073(9) Uiso 1 1 d . . .
C28 C 0.11632(9) 0.46050(16) 0.47367(11) 0.0279(5) Uani 1 1 d . . .
H28 H 0.0890(8) 0.5011(15) 0.4910(10) 0.020(5) Uiso 1 1 d . . .
C29 C 0.10177(8) 0.38839(15) 0.41901(10) 0.0225(5) Uani 1 1 d . . .
C30 C 0.04606(8) 0.37711(15) 0.38927(11) 0.0239(5) Uani 1 1 d . . .
H30 H 0.0154(9) 0.4131(16) 0.4073(11) 0.035(6) Uiso 1 1 d . . .
C31 C -0.01361(8) 0.29118(17) 0.30131(11) 0.0260(5) Uani 1 1 d . . .
H31B H -0.0338(8) 0.3578(16) 0.2949(10) 0.027(6) Uiso 1 1 d . . .
H31A H -0.0355(9) 0.2495(16) 0.3319(11) 0.031(6) Uiso 1 1 d . . .
C32 C -0.00369(8) 0.23589(15) 0.23366(10) 0.0205(4) Uani 1 1 d . . .
C33 C -0.04560(8) 0.23223(16) 0.17982(11) 0.0266(5) Uani 1 1 d . . .
H33 H -0.0799(8) 0.2643(15) 0.1893(10) 0.026(6) Uiso 1 1 d . . .
C34 C -0.03661(9) 0.18082(16) 0.11688(11) 0.0303(5) Uani 1 1 d . . .
H34 H -0.0647(8) 0.1839(16) 0.0792(10) 0.028(6) Uiso 1 1 d . . .
C35 C 0.01351(9) 0.13073(16) 0.10931(11) 0.0291(5) Uani 1 1 d . . .
H35 H 0.0221(9) 0.0927(16) 0.0659(11) 0.035(6) Uiso 1 1 d . . .
C36 C 0.05487(8) 0.13425(16) 0.16363(11) 0.0266(5) Uani 1 1 d . . .
H36 H 0.0879(7) 0.1019(14) 0.1538(9) 0.013(5) Uiso 1 1 d . . .
C37 C 0.04889(8) 0.18879(15) 0.22738(10) 0.0211(4) Uani 1 1 d . . .
C38 C 0.14427(9) 0.05425(17) 0.44692(11) 0.0313(5) Uani 1 1 d . . .
H38A H 0.1668 0.1089 0.4714 0.047 Uiso 1 1 calc R . .
H38B H 0.1671 0.0155 0.4144 0.047 Uiso 1 1 calc R . .
H38C H 0.1302 0.0052 0.4818 0.047 Uiso 1 1 calc R . .
C39 C 0.04806(9) 0.16488(16) 0.47026(10) 0.0277(5) Uani 1 1 d . . .
H39A H 0.0425 0.1074 0.5039 0.042 Uiso 1 1 calc R . .
H39B H 0.0120 0.1917 0.4521 0.042 Uiso 1 1 calc R . .
H39C H 0.0691 0.2220 0.4943 0.042 Uiso 1 1 calc R . .
C40 C 0.04115(9) 0.00653(16) 0.36829(12) 0.0340(6) Uani 1 1 d . . .
H40A H 0.0417 -0.0477 0.4054 0.051 Uiso 1 1 calc R . .
H40B H 0.0543 -0.0240 0.3246 0.051 Uiso 1 1 calc R . .
H40C H 0.0032 0.0327 0.3594 0.051 Uiso 1 1 calc R . .
C41 C 0.20021(9) 0.15047(17) 0.18015(11) 0.0299(5) Uani 1 1 d . . .
H41A H 0.2272 0.0949 0.1712 0.045 Uiso 1 1 calc R . .
H41B H 0.2183 0.2196 0.1783 0.045 Uiso 1 1 calc R . .
H41C H 0.1695 0.1472 0.1440 0.045 Uiso 1 1 calc R . .
C42 C 0.15822(9) -0.01065(16) 0.26200(12) 0.0324(5) Uani 1 1 d . . .
H42A H 0.1897 -0.0475 0.2427 0.049 Uiso 1 1 calc R . .
H42B H 0.1250 -0.0219 0.2308 0.049 Uiso 1 1 calc R . .
H42C H 0.1519 -0.0383 0.3093 0.049 Uiso 1 1 calc R . .
C43 C 0.24025(8) 0.12799(17) 0.31831(12) 0.0305(5) Uani 1 1 d . . .
H43A H 0.2343 0.1170 0.3687 0.046 Uiso 1 1 calc R . .
H43B H 0.2596 0.1952 0.3122 0.046 Uiso 1 1 calc R . .
H43C H 0.2627 0.0700 0.3009 0.046 Uiso 1 1 calc R . .
C44 C 0.20019(8) 0.42188(16) 0.24745(11) 0.0290(5) Uani 1 1 d . . .
H44A H 0.2042 0.4831 0.2164 0.044 Uiso 1 1 calc R . .
H44B H 0.2247 0.3650 0.2331 0.044 Uiso 1 1 calc R . .
H44C H 0.2102 0.4421 0.2966 0.044 Uiso 1 1 calc R . .
C45 C 0.09274(9) 0.49826(16) 0.25999(12) 0.0314(5) Uani 1 1 d . . .
H45A H 0.1041 0.5218 0.3080 0.047 Uiso 1 1 calc R . .
H45B H 0.0526 0.4858 0.2566 0.047 Uiso 1 1 calc R . .
H45C H 0.1021 0.5528 0.2258 0.047 Uiso 1 1 calc R . .
C46 C 0.11357(9) 0.36995(17) 0.14507(10) 0.0310(5) Uani 1 1 d . . .
H46A H 0.1243 0.4366 0.1233 0.047 Uiso 1 1 calc R . .
H46B H 0.0738 0.3582 0.1353 0.047 Uiso 1 1 calc R . .
H46C H 0.1344 0.3116 0.1252 0.047 Uiso 1 1 calc R . .
C47 C 0.70458(11) 0.87513(19) 0.44259(13) 0.0439(7) Uani 1 1 d . . .
C48 C 0.17533(9) 0.73439(17) 0.13305(12) 0.0301(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 Fe1 C1 80.30(8) . . ?
N1 Fe1 C14 81.82(8) . . ?
C1 Fe1 C14 161.70(8) . . ?
N1 Fe1 P2 175.66(5) . . ?
C1 Fe1 P2 103.70(6) . . ?
C14 Fe1 P2 94.30(6) . . ?
N1 Fe1 P1 89.26(5) . . ?
C1 Fe1 P1 82.88(6) . . ?
C14 Fe1 P1 93.06(6) . . ?
P2 Fe1 P1 92.90(2) . . ?
N1 Fe1 P3 86.48(5) . . ?
C1 Fe1 P3 85.07(6) . . ?
C14 Fe1 P3 97.70(6) . . ?
P2 Fe1 P3 92.14(2) . . ?
P1 Fe1 P3 167.73(2) . . ?
N2 Fe2 C37 81.64(7) . . ?
N2 Fe2 C24 80.25(7) . . ?
C37 Fe2 C24 160.04(8) . . ?
N2 Fe2 P5 174.16(5) . . ?
C37 Fe2 P5 93.41(6) . . ?
C24 Fe2 P5 105.09(6) . . ?
N2 Fe2 P6 90.12(5) . . ?
C37 Fe2 P6 89.37(5) . . ?
C24 Fe2 P6 82.35(5) . . ?
P5 Fe2 P6 92.93(2) . . ?
N2 Fe2 P4 85.75(5) . . ?
C37 Fe2 P4 102.67(5) . . ?
C24 Fe2 P4 84.31(5) . . ?
P5 Fe2 P4 92.37(2) . . ?
P6 Fe2 P4 166.53(2) . . ?
O2 S1 O3 115.22(11) . . ?
O2 S1 O1 115.36(11) . . ?
O3 S1 O1 113.99(12) . . ?
O2 S1 C47 103.64(11) . . ?
O3 S1 C47 104.16(11) . . ?
O1 S1 C47 102.15(11) . . ?
O5 S2 O4 115.36(10) . . ?
O5 S2 O6 114.84(9) . . ?
O4 S2 O6 115.73(10) . . ?
O5 S2 C48 102.99(10) . . ?
O4 S2 C48 102.84(10) . . ?
O6 S2 C48 102.26(9) . . ?
C16 P1 C15 99.76(11) . . ?
C16 P1 C17 99.81(11) . . ?
C15 P1 C17 103.71(11) . . ?
C16 P1 Fe1 115.96(8) . . ?
C15 P1 Fe1 118.25(7) . . ?
C17 P1 Fe1 116.45(8) . . ?
C20 P2 C19 97.34(12) . . ?
C20 P2 C18 98.60(12) . . ?
C19 P2 C18 98.70(11) . . ?
C20 P2 Fe1 120.79(8) . . ?
C19 P2 Fe1 119.57(8) . . ?
C18 P2 Fe1 117.26(8) . . ?
C21 P3 C22 99.98(11) . . ?
C21 P3 C23 105.22(10) . . ?
C22 P3 C23 100.27(11) . . ?
C21 P3 Fe1 117.35(8) . . ?
C22 P3 Fe1 116.35(8) . . ?
C23 P3 Fe1 115.21(8) . . ?
C38 P4 C39 99.35(10) . . ?
C38 P4 C40 105.15(10) . . ?
C39 P4 C40 99.46(10) . . ?
C38 P4 Fe2 118.99(7) . . ?
C39 P4 Fe2 117.27(7) . . ?
C40 P4 Fe2 113.86(7) . . ?
C43 P5 C41 97.17(10) . . ?
C43 P5 C42 100.23(10) . . ?
C41 P5 C42 98.77(10) . . ?
C43 P5 Fe2 119.12(7) . . ?
C41 P5 Fe2 121.69(7) . . ?
C42 P5 Fe2 115.65(7) . . ?
C44 P6 C45 100.41(10) . . ?
C44 P6 C46 102.93(10) . . ?
C45 P6 C46 99.59(10) . . ?
C44 P6 Fe2 118.79(7) . . ?
C45 P6 Fe2 114.33(7) . . ?
C46 P6 Fe2 117.74(7) . . ?
C7 N1 C8 120.90(17) . . ?
C7 N1 Fe1 119.55(14) . . ?
C8 N1 Fe1 119.51(14) . . ?
C30 N2 C31 121.59(17) . . ?
C30 N2 Fe2 119.30(13) . . ?
C31 N2 Fe2 119.11(12) . . ?
C2 C1 C6 114.37(18) . . ?
C2 C1 Fe1 134.26(16) . . ?
C6 C1 Fe1 111.36(14) . . ?
C3 C2 C1 122.6(2) . . ?
C4 C3 C2 120.3(2) . . ?
C5 C4 C3 120.2(2) . . ?
C4 C5 C6 118.8(2) . . ?
C5 C6 C1 123.6(2) . . ?
C5 C6 C7 122.37(19) . . ?
C1 C6 C7 114.02(18) . . ?
N1 C7 C6 114.74(18) . . ?
N1 C8 C9 107.91(18) . . ?
C10 C9 C14 122.8(2) . . ?
C10 C9 C8 119.7(2) . . ?
C14 C9 C8 117.51(19) . . ?
C11 C10 C9 119.6(2) . . ?
C12 C11 C10 119.5(2) . . ?
C11 C12 C13 120.4(2) . . ?
C12 C13 C14 123.1(2) . . ?
C13 C14 C9 114.5(2) . . ?
C13 C14 Fe1 132.55(17) . . ?
C9 C14 Fe1 112.93(15) . . ?
C25 C24 C29 115.31(17) . . ?
C25 C24 Fe2 133.80(15) . . ?
C29 C24 Fe2 110.86(13) . . ?
C26 C25 C24 121.9(2) . . ?
C27 C26 C25 121.3(2) . . ?
C28 C27 C26 119.1(2) . . ?
C27 C28 C29 119.7(2) . . ?
C28 C29 C24 122.69(19) . . ?
C28 C29 C30 122.75(19) . . ?
C24 C29 C30 114.55(17) . . ?
N2 C30 C29 115.01(18) . . ?
N2 C31 C32 107.43(16) . . ?
C33 C32 C37 122.89(18) . . ?
C33 C32 C31 119.77(18) . . ?
C37 C32 C31 117.35(16) . . ?
C34 C33 C32 119.99(19) . . ?
C33 C34 C35 119.09(19) . . ?
C34 C35 C36 120.4(2) . . ?
C35 C36 C37 122.98(19) . . ?
C36 C37 C32 114.60(17) . . ?
C36 C37 Fe2 132.71(15) . . ?
C32 C37 Fe2 111.93(13) . . ?
F1 C47 F2 106.5(2) . . ?
F1 C47 F3 108.2(2) . . ?
F2 C47 F3 106.0(2) . . ?
F1 C47 S1 111.47(18) . . ?
F2 C47 S1 112.55(19) . . ?
F3 C47 S1 111.75(17) . . ?
F5 C48 F6 107.08(17) . . ?
F5 C48 F4 107.31(17) . . ?
F6 C48 F4 106.71(17) . . ?
F5 C48 S2 111.55(15) . . ?
F6 C48 S2 112.14(15) . . ?
F4 C48 S2 111.74(15) . . ?
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 N1 1.9372(16) . ?
Fe1 C1 2.033(2) . ?
Fe1 C14 2.036(2) . ?
Fe1 P2 2.2959(6) . ?
Fe1 P1 2.2982(6) . ?
Fe1 P3 2.3133(6) . ?
Fe2 N2 1.9406(15) . ?
Fe2 C37 2.0444(18) . ?
Fe2 C24 2.0521(18) . ?
Fe2 P5 2.2728(6) . ?
Fe2 P6 2.3023(6) . ?
Fe2 P4 2.3179(6) . ?
S1 O2 1.4280(17) . ?
S1 O3 1.4297(18) . ?
S1 O1 1.4311(17) . ?
S1 C47 1.813(2) . ?
S2 O5 1.4367(16) . ?
S2 O4 1.4396(16) . ?
S2 O6 1.4405(16) . ?
S2 C48 1.827(2) . ?
P1 C16 1.818(2) . ?
P1 C15 1.819(2) . ?
P1 C17 1.822(2) . ?
P2 C20 1.831(2) . ?
P2 C19 1.838(2) . ?
P2 C18 1.837(2) . ?
P3 C21 1.819(2) . ?
P3 C22 1.823(2) . ?
P3 C23 1.823(2) . ?
P4 C38 1.816(2) . ?
P4 C39 1.817(2) . ?
P4 C40 1.825(2) . ?
P5 C43 1.828(2) . ?
P5 C41 1.835(2) . ?
P5 C42 1.835(2) . ?
P6 C44 1.816(2) . ?
P6 C45 1.819(2) . ?
P6 C46 1.822(2) . ?
F1 C47 1.313(3) . ?
F2 C47 1.321(3) . ?
F3 C47 1.324(3) . ?
F4 C48 1.339(2) . ?
F5 C48 1.330(2) . ?
F6 C48 1.337(2) . ?
N1 C7 1.292(3) . ?
N1 C8 1.464(3) . ?
N2 C30 1.294(2) . ?
N2 C31 1.452(2) . ?
C1 C2 1.398(3) . ?
C1 C6 1.422(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.382(4) . ?
C4 C5 1.371(3) . ?
C5 C6 1.396(3) . ?
C6 C7 1.439(3) . ?
C8 C9 1.494(3) . ?
C9 C10 1.395(3) . ?
C9 C14 1.413(3) . ?
C10 C11 1.390(4) . ?
C11 C12 1.365(4) . ?
C12 C13 1.389(3) . ?
C13 C14 1.405(3) . ?
C24 C25 1.398(3) . ?
C24 C29 1.416(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.382(3) . ?
C27 C28 1.372(3) . ?
C28 C29 1.408(3) . ?
C29 C30 1.436(3) . ?
C31 C32 1.489(3) . ?
C32 C33 1.395(3) . ?
C32 C37 1.414(3) . ?
C33 C34 1.384(3) . ?
C34 C35 1.382(3) . ?
C35 C36 1.392(3) . ?
C36 C37 1.403(3) . ?
