#------------------------------------------------------------------------------
#$Date: 2018-08-11 01:40:40 +0300 (Sat, 11 Aug 2018) $
#$Revision: 209549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/06/7000606.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_7000606
loop_
_publ_author_name
'Buchard, Antoine'
'Heuclin, Hadrien'
'Auffrant, Audrey'
'Le Goff, Xavier F.'
'Le Floch, Pascal'
_publ_section_title
;
 Coordination of tetradentate X2N2 (X = P, S, O) ligands to iron(II)
 metal center and catalytic application in the transfer hydrogenation
 of ketones
;
_journal_coden_ASTM              DTARAF
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1659
_journal_page_last               1667
_journal_paper_doi               10.1039/b816439h
_journal_year                    2009
_chemical_formula_moiety         C52H46Cl2FeN2P4S2,3(CH2Cl2)
_chemical_formula_sum            'C55 H52 Cl8 Fe N2 P4 S2'
_chemical_formula_weight         1268.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.952(1)
_cell_angle_beta                 114.158(1)
_cell_angle_gamma                103.426(1)
_cell_formula_units_Z            2
_cell_length_a                   13.700(1)
_cell_length_b                   15.476(1)
_cell_length_c                   15.866(1)
_cell_measurement_reflns_used    3509
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2953.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39926
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.9212
_exptl_absorpt_correction_T_min  0.7879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         17238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0623P)²+2.2673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                12502
_reflns_number_total             17238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B816439H.txt
_cod_data_source_block           ab651
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7000606
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.78527(3) 0.21892(2) 0.48239(2) 0.02053(8) Uani 1 1 d . . .
Cl1 Cl 0.65992(5) 0.16286(4) 0.54306(5) 0.02986(14) Uani 1 1 d . . .
Cl2 Cl 0.80695(5) 0.36456(4) 0.45137(4) 0.02697(13) Uani 1 1 d . . .
S1 S 1.16390(6) 0.36352(5) 0.89537(5) 0.03402(16) Uani 1 1 d . . .
S2 S 0.38812(5) 0.08801(4) 0.08051(4) 0.02752(14) Uani 1 1 d . . .
P1 P 1.01624(5) 0.21840(4) 0.65533(4) 0.02025(12) Uani 1 1 d . . .
P2 P 0.67552(5) 0.11617(4) 0.27019(4) 0.02019(12) Uani 1 1 d . . .
P3 P 1.00413(5) 0.30979(4) 0.83063(4) 0.02497(14) Uani 1 1 d . . .
P4 P 0.47617(5) 0.20091(4) 0.16315(4) 0.02125(13) Uani 1 1 d . . .
N1 N 0.92847(16) 0.18460(14) 0.54890(13) 0.0226(4) Uani 1 1 d . . .
N2 N 0.77076(16) 0.13632(13) 0.37418(14) 0.0230(4) Uani 1 1 d . . .
C1 C 0.9564(2) 0.13401(17) 0.48522(17) 0.0247(5) Uani 1 1 d . . .
H1A H 1.0004 0.0935 0.5192 0.030 Uiso 1 1 calc R . .
H1B H 1.0014 0.1761 0.4608 0.030 Uiso 1 1 calc R . .
C2 C 0.8489(2) 0.07954(17) 0.40493(17) 0.0251(5) Uani 1 1 d . . .
H2A H 0.8641 0.0602 0.3525 0.030 Uiso 1 1 calc R . .
H2B H 0.8160 0.0253 0.4256 0.030 Uiso 1 1 calc R . .
C3 C 1.14797(19) 0.29090(16) 0.67111(16) 0.0227(5) Uani 1 1 d . . .
C4 C 1.1606(2) 0.38323(18) 0.66817(19) 0.0308(6) Uani 1 1 d . . .
H4 H 1.1012 0.4079 0.6624 0.037 Uiso 1 1 calc R . .
C5 C 1.2586(2) 0.43847(19) 0.6736(2) 0.0358(6) Uani 1 1 d . . .
H5 H 1.2666 0.5009 0.6718 0.043 Uiso 1 1 calc R . .
C6 C 1.3449(2) 0.4028(2) 0.6818(2) 0.0370(6) Uani 1 1 d . . .
H6 H 1.4127 0.4409 0.6865 0.044 Uiso 1 1 calc R . .
C7 C 1.3329(2) 0.3116(2) 0.6831(2) 0.0379(7) Uani 1 1 d . . .
H7 H 1.3921 0.2871 0.6877 0.045 Uiso 1 1 calc R . .
C8 C 1.2347(2) 0.25571(18) 0.67772(19) 0.0294(5) Uani 1 1 d . . .
H8 H 1.2269 0.1932 0.6786 0.035 Uiso 1 1 calc R . .
C9 C 1.04274(19) 0.12514(16) 0.71847(16) 0.0222(5) Uani 1 1 d . . .
C10 C 0.9626(2) 0.04295(17) 0.68148(18) 0.0278(5) Uani 1 1 d . . .
H10 H 0.8991 0.0374 0.6243 0.033 Uiso 1 1 calc R . .
C11 C 0.9756(2) -0.03109(19) 0.7283(2) 0.0344(6) Uani 1 1 d . . .
H11 H 0.9216 -0.0874 0.7028 0.041 Uiso 1 1 calc R . .
C12 C 1.0676(2) -0.0220(2) 0.8122(2) 0.0340(6) Uani 1 1 d . . .
H12 H 1.0763 -0.0722 0.8445 0.041 Uiso 1 1 calc R . .
C13 C 1.1467(2) 0.0593(2) 0.84936(19) 0.0322(6) Uani 1 1 d . . .
H13 H 1.2093 0.0648 0.9073 0.039 Uiso 1 1 calc R . .
C14 C 1.1355(2) 0.13310(18) 0.80271(17) 0.0274(5) Uani 1 1 d . . .
H14 H 1.1908 0.1888 0.8280 0.033 Uiso 1 1 calc R . .
C15 C 0.9498(2) 0.28120(17) 0.70360(16) 0.0239(5) Uani 1 1 d . . .
H15 H 0.8870 0.2993 0.6632 0.029 Uiso 1 1 calc R . .
C16 C 0.9557(2) 0.20786(17) 0.87176(17) 0.0248(5) Uani 1 1 d . . .
C17 C 1.0236(2) 0.19316(18) 0.96023(18) 0.0281(5) Uani 1 1 d . . .
H17 H 1.0943 0.2343 0.9957 0.034 Uiso 1 1 calc R . .
C18 C 0.9876(2) 0.11791(19) 0.99670(19) 0.0317(6) Uani 1 1 d . . .
H18 H 1.0343 0.1076 1.0568 0.038 Uiso 1 1 calc R . .
C19 C 0.8843(2) 0.05814(18) 0.9458(2) 0.0320(6) Uani 1 1 d . . .
H19 H 0.8599 0.0075 0.9713 0.038 Uiso 1 1 calc R . .
C20 C 0.8166(2) 0.07222(18) 0.85762(19) 0.0324(6) Uani 1 1 d . . .
H20 H 0.7456 0.0312 0.8228 0.039 Uiso 1 1 calc R . .
C21 C 0.8525(2) 0.14664(18) 0.81994(18) 0.0300(6) Uani 1 1 d . . .
H21 H 0.8066 0.1556 0.7589 0.036 Uiso 1 1 calc R . .
C22 C 0.9245(3) 0.38468(19) 0.8422(2) 0.0356(6) Uani 1 1 d . . .
C23 C 0.9779(3) 0.4741(2) 0.8773(3) 0.0526(9) Uani 1 1 d . . .
H23 H 1.0552 0.4959 0.8941 0.063 Uiso 1 1 calc R . .
C24 C 0.9194(4) 0.5326(3) 0.8882(3) 0.0647(11) Uani 1 1 d . . .
H24 H 0.9566 0.5943 0.9107 0.078 Uiso 1 1 calc R . .
C25 C 0.8094(4) 0.5020(3) 0.8669(3) 0.0694(12) Uani 1 1 d . . .
H25 H 0.7708 0.5410 0.8789 0.083 Uiso 1 1 calc R . .
C26 C 0.7557(5) 0.4154(3) 0.8285(6) 0.129(3) Uani 1 1 d . . .
H26 H 0.6779 0.3945 0.8097 0.155 Uiso 1 1 calc R . .
C27 C 0.8127(4) 0.3569(3) 0.8163(5) 0.106(2) Uani 1 1 d . . .
H27 H 0.7735 0.2962 0.7894 0.127 Uiso 1 1 calc R . .
C28 C 0.72858(19) 0.14680(16) 0.18509(17) 0.0227(5) Uani 1 1 d . . .
C29 C 0.8323(2) 0.20919(17) 0.21907(19) 0.0286(5) Uani 1 1 d . . .
H29 H 0.8738 0.2284 0.2843 0.034 Uiso 1 1 calc R . .
C30 C 0.8753(2) 0.24347(19) 0.1577(2) 0.0353(6) Uani 1 1 d . . .
H30 H 0.9456 0.2867 0.1809 0.042 Uiso 1 1 calc R . .
C31 C 0.8157(3) 0.2145(2) 0.0628(2) 0.0367(6) Uani 1 1 d . . .
H31 H 0.8451 0.2381 0.0210 0.044 Uiso 1 1 calc R . .
C32 C 0.7134(2) 0.1514(2) 0.02843(19) 0.0342(6) Uani 1 1 d . . .
H32 H 0.6738 0.1307 -0.0367 0.041 Uiso 1 1 calc R . .
C33 C 0.6685(2) 0.11810(18) 0.08902(18) 0.0278(5) Uani 1 1 d . . .
H33 H 0.5973 0.0761 0.0652 0.033 Uiso 1 1 calc R . .
C34 C 0.59306(19) 0.00087(16) 0.23992(16) 0.0224(5) Uani 1 1 d . . .
C35 C 0.6005(2) -0.06190(18) 0.1802(2) 0.0316(6) Uani 1 1 d . . .
H35 H 0.6467 -0.0440 0.1493 0.038 Uiso 1 1 calc R . .
C36 C 0.5402(3) -0.15125(19) 0.1655(2) 0.0412(7) Uani 1 1 d . . .
H36 H 0.5446 -0.1941 0.1238 0.049 Uiso 1 1 calc R . .
C37 C 0.4740(2) -0.17772(19) 0.2114(2) 0.0399(7) Uani 1 1 d . . .
H37 H 0.4327 -0.2387 0.2009 0.048 Uiso 1 1 calc R . .
C38 C 0.4677(2) -0.1161(2) 0.2725(2) 0.0376(7) Uani 1 1 d . . .
H38 H 0.4225 -0.1346 0.3042 0.045 Uiso 1 1 calc R . .
C39 C 0.5275(2) -0.02692(19) 0.2873(2) 0.0329(6) Uani 1 1 d . . .
H39 H 0.5239 0.0154 0.3300 0.039 Uiso 1 1 calc R . .
C40 C 0.58899(19) 0.18840(16) 0.27107(16) 0.0237(5) Uani 1 1 d . . .
H40 H 0.6024 0.2204 0.3286 0.028 Uiso 1 1 calc R . .
C41 C 0.5329(2) 0.28750(16) 0.10916(18) 0.0254(5) Uani 1 1 d . . .
C42 C 0.4584(3) 0.30401(19) 0.0240(2) 0.0369(6) Uani 1 1 d . . .
H42 H 0.3834 0.2685 -0.0038 0.044 Uiso 1 1 calc R . .
C43 C 0.4934(3) 0.3721(2) -0.0203(2) 0.0488(8) Uani 1 1 d . . .
H43 H 0.4423 0.3835 -0.0779 0.059 Uiso 1 1 calc R . .
C44 C 0.6032(3) 0.4235(2) 0.0198(3) 0.0507(9) Uani 1 1 d . . .
H44 H 0.6275 0.4695 -0.0109 0.061 Uiso 1 1 calc R . .
C45 C 0.6774(3) 0.4078(2) 0.1044(3) 0.0520(9) Uani 1 1 d . . .
H45 H 0.7524 0.4433 0.1317 0.062 Uiso 1 1 calc R . .
C46 C 0.6426(2) 0.34008(18) 0.1498(2) 0.0379(7) Uani 1 1 d . . .
H46 H 0.6935 0.3299 0.2083 0.045 Uiso 1 1 calc R . .
C47 C 0.3986(2) 0.25447(17) 0.20776(17) 0.0255(5) Uani 1 1 d . . .
C48 C 0.2859(2) 0.2169(2) 0.1802(2) 0.0343(6) Uani 1 1 d . . .
H48 H 0.2485 0.1625 0.1378 0.041 Uiso 1 1 calc R . .
C49 C 0.2282(2) 0.2589(2) 0.2146(2) 0.0425(7) Uani 1 1 d . . .
H49 H 0.1511 0.2330 0.1957 0.051 Uiso 1 1 calc R . .
C50 C 0.2811(3) 0.3376(2) 0.2758(2) 0.0430(7) Uani 1 1 d . . .
H50 H 0.2407 0.3660 0.2991 0.052 Uiso 1 1 calc R . .
C51 C 0.3937(3) 0.3754(2) 0.3035(3) 0.0526(9) Uani 1 1 d . . .
H51 H 0.4306 0.4296 0.3462 0.063 Uiso 1 1 calc R . .
C52 C 0.4523(3) 0.3346(2) 0.2695(2) 0.0444(8) Uani 1 1 d . . .
H52 H 0.5293 0.3612 0.2882 0.053 Uiso 1 1 calc R . .
Cl3 Cl 0.27542(7) 0.13624(6) 0.50123(7) 0.0569(2) Uani 1 1 d . . .
Cl4 Cl 0.34433(9) 0.08818(11) 0.36002(7) 0.0825(4) Uani 1 1 d . . .
C53 C 0.3667(3) 0.0877(3) 0.4758(2) 0.0512(8) Uani 1 1 d . . .
H53A H 0.4444 0.1215 0.5168 0.061 Uiso 1 1 calc R . .
H53B H 0.3562 0.0251 0.4893 0.061 Uiso 1 1 calc R . .
Cl5 Cl 0.64332(8) 0.48738(6) 0.52359(8) 0.0558(2) Uani 1 1 d . . .
Cl6 Cl 0.51554(14) 0.34163(9) 0.57814(14) 0.1165(6) Uani 1 1 d . . .
C54 C 0.6280(5) 0.3797(3) 0.5507(5) 0.114(2) Uani 1 1 d . . .
H54A H 0.6970 0.3772 0.6044 0.136 Uiso 1 1 calc R . .
H54B H 0.6183 0.3386 0.4969 0.136 Uiso 1 1 calc R . .
Cl7 Cl 0.12392(7) 0.32211(5) 0.41747(6) 0.0481(2) Uani 1 1 d . . .
Cl8 Cl 0.02475(12) 0.45750(7) 0.32198(7) 0.0823(4) Uani 1 1 d . . .
C55 C 0.0691(3) 0.4119(2) 0.4274(2) 0.0429(7) Uani 1 1 d . . .
H55A H 0.1265 0.4590 0.4785 0.051 Uiso 1 1 calc R . .
H55B H 0.0055 0.3905 0.4431 0.051 Uiso 1 1 calc R . .
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'
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'
N N 0.0061 0.0033 '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'
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 N2 82.74(8) . . ?
N1 Fe1 Cl2 114.79(6) . . ?
N2 Fe1 Cl2 110.46(6) . . ?
N1 Fe1 Cl1 111.26(6) . . ?
N2 Fe1 Cl1 113.88(6) . . ?
Cl2 Fe1 Cl1 118.42(3) . . ?
N1 P1 C3 114.77(11) . . ?
N1 P1 C9 111.38(11) . . ?
C3 P1 C9 108.00(11) . . ?
N1 P1 C15 104.56(11) . . ?
C3 P1 C15 108.56(12) . . ?
C9 P1 C15 109.42(11) . . ?
N2 P2 C34 112.00(11) . . ?
N2 P2 C28 112.69(11) . . ?
C34 P2 C28 110.65(11) . . ?
N2 P2 C40 104.00(11) . . ?
C34 P2 C40 109.07(11) . . ?
C28 P2 C40 108.10(11) . . ?
C16 P3 C22 105.47(13) . . ?
C16 P3 C15 105.87(11) . . ?
C22 P3 C15 102.89(13) . . ?
C16 P3 S1 113.92(9) . . ?
C22 P3 S1 112.70(10) . . ?
C15 P3 S1 114.94(8) . . ?
C41 P4 C47 103.13(12) . . ?
C41 P4 C40 108.60(12) . . ?
C47 P4 C40 101.84(11) . . ?
C41 P4 S2 114.50(9) . . ?
C47 P4 S2 113.90(8) . . ?
C40 P4 S2 113.63(8) . . ?
C1 N1 P1 120.19(16) . . ?
C1 N1 Fe1 112.91(14) . . ?
P1 N1 Fe1 126.28(12) . . ?
C2 N2 P2 119.94(16) . . ?
C2 N2 Fe1 111.83(14) . . ?
P2 N2 Fe1 127.30(12) . . ?
N1 C1 C2 108.63(19) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 C1 108.6(2) . . ?
N2 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
C8 C3 C4 118.9(2) . . ?
C8 C3 P1 120.81(19) . . ?
C4 C3 P1 120.03(19) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 120.2(3) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C14 119.7(2) . . ?
C10 C9 P1 116.96(18) . . ?
C14 C9 P1 123.23(19) . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 119.7(2) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
P1 C15 P3 119.91(13) . . ?
P1 C15 H15 120.0 . . ?
P3 C15 H15 120.0 . . ?
C17 C16 C21 119.6(2) . . ?
C17 C16 P3 117.74(18) . . ?
C21 C16 P3 122.60(19) . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 120.1(2) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C27 C22 C23 117.8(3) . . ?
C27 C22 P3 122.9(3) . . ?
C23 C22 P3 119.2(3) . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 120.7(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 121.2(4) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C33 119.6(2) . . ?
C29 C28 P2 116.02(18) . . ?
C33 C28 P2 124.12(18) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 119.7(2) . . ?
C32 C33 H33 120.2 . . ?
C28 C33 H33 120.2 . . ?
C35 C34 C39 119.3(2) . . ?
C35 C34 P2 123.31(19) . . ?
C39 C34 P2 117.04(19) . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C34 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
P2 C40 P4 121.28(13) . . ?
P2 C40 H40 119.4 . . ?
P4 C40 H40 119.4 . . ?
C46 C41 C42 119.7(2) . . ?
C46 C41 P4 124.0(2) . . ?
C42 C41 P4 116.3(2) . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 119.9(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 119.7(3) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C52 119.5(3) . . ?
C48 C47 P4 120.7(2) . . ?
C52 C47 P4 119.8(2) . . ?
C49 C48 C47 119.8(3) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C48 120.7(3) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 119.6(3) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 120.4(3) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C47 119.9(3) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
Cl4 C53 Cl3 111.8(2) . . ?
Cl4 C53 H53A 109.3 . . ?
Cl3 C53 H53A 109.3 . . ?
Cl4 C53 H53B 109.3 . . ?
Cl3 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
Cl5 C54 Cl6 113.6(3) . . ?
Cl5 C54 H54A 108.8 . . ?
Cl6 C54 H54A 108.8 . . ?
Cl5 C54 H54B 108.8 . . ?
Cl6 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
Cl7 C55 Cl8 110.68(18) . . ?
Cl7 C55 H55A 109.5 . . ?
Cl8 C55 H55A 109.5 . . ?
Cl7 C55 H55B 109.5 . . ?
Cl8 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
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 2.018(2) . ?
Fe1 N2 2.019(2) . ?
Fe1 Cl2 2.3010(7) . ?
Fe1 Cl1 2.3122(7) . ?
S1 P3 1.9478(9) . ?
S2 P4 1.9487(8) . ?
P1 N1 1.599(2) . ?
P1 C3 1.803(2) . ?
P1 C9 1.806(2) . ?
P1 C15 1.814(3) . ?
P2 N2 1.592(2) . ?
P2 C34 1.803(2) . ?
P2 C28 1.806(2) . ?
P2 C40 1.812(3) . ?
P3 C16 1.815(2) . ?
P3 C22 1.818(3) . ?
P3 C15 1.836(2) . ?
P4 C41 1.809(3) . ?
P4 C47 1.817(3) . ?
P4 C40 1.831(2) . ?
N1 C1 1.477(3) . ?
N2 C2 1.482(3) . ?
C1 C2 1.522(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.386(4) . ?
C3 C4 1.404(4) . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.393(3) . ?
C9 C14 1.394(3) . ?
C10 C11 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.393(4) . ?
C16 C21 1.395(3) . ?
C17 C18 1.395(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.366(5) . ?
C22 C23 1.380(4) . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.361(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.353(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.394(3) . ?
C28 C33 1.398(3) . ?
C29 C30 1.392(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.383(4) . ?
C34 C39 1.397(3) . ?
C35 C36 1.392(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.392(4) . ?
C41 C42 1.397(4) . ?
C42 C43 1.387(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.387(3) . ?
C47 C52 1.395(4) . ?
C48 C49 1.384(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.373(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
Cl3 C53 1.766(4) . ?
Cl4 C53 1.735(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
Cl5 C54 1.723(4) . ?
Cl6 C54 1.749(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
Cl7 C55 1.756(3) . ?
Cl8 C55 1.764(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
