#------------------------------------------------------------------------------
#$Date: 2018-08-11 01:40:40 +0300 (Sat, 11 Aug 2018) $
#$Revision: 209549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/06/7000608.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_7000608
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         'C52 H48 Cl Fe N2 P4,C H2 Cl2,B F4'
_chemical_formula_sum            'C53 H50 B Cl3 F4 Fe N2 P4'
_chemical_formula_weight         1087.84
_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                100.819(1)
_cell_angle_beta                 101.043(1)
_cell_angle_gamma                102.516(1)
_cell_formula_units_Z            2
_cell_length_a                   10.868(1)
_cell_length_b                   13.934(1)
_cell_length_c                   18.166(1)
_cell_measurement_reflns_used    19642
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2559.3(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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29603
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.8534
_exptl_absorpt_correction_T_min  0.7959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         14716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0394
_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)+(0.0457P)²+0.7764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                11542
_reflns_number_total             14716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B816439H.txt
_cod_data_source_block           ab706
_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               7000608
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 0.59184(2) 0.789576(17) 0.274567(13) 0.01810(6) Uani 1 1 d . . .
Cl1 Cl 0.79530(4) 0.77127(3) 0.32572(2) 0.02191(8) Uani 1 1 d . . .
P1 P 0.65027(4) 1.03607(3) 0.29626(2) 0.01833(9) Uani 1 1 d . . .
P2 P 0.43436(4) 0.65904(3) 0.37430(2) 0.01929(9) Uani 1 1 d . . .
P3 P 0.63373(4) 0.86236(3) 0.16426(2) 0.01872(9) Uani 1 1 d . . .
P4 P 0.48836(4) 0.60231(3) 0.21958(2) 0.01896(9) Uani 1 1 d . . .
N1 N 0.58281(14) 0.93639(10) 0.31991(8) 0.0211(3) Uani 1 1 d . . .
N2 N 0.46705(14) 0.76161(10) 0.34625(8) 0.0209(3) Uani 1 1 d . . .
C1 C 0.54744(19) 0.94473(13) 0.39507(10) 0.0264(4) Uani 1 1 d . . .
H1A H 0.5195 1.0075 0.4086 0.032 Uiso 1 1 calc R . .
H1B H 0.6232 0.9471 0.4362 0.032 Uiso 1 1 calc R . .
C2 C 0.43761(18) 0.85296(13) 0.38775(11) 0.0267(4) Uani 1 1 d . . .
H2A H 0.4280 0.8457 0.4397 0.032 Uiso 1 1 calc R . .
H2B H 0.3550 0.8612 0.3589 0.032 Uiso 1 1 calc R . .
C3 C 0.77694(16) 1.12051(12) 0.37492(10) 0.0215(3) Uani 1 1 d . . .
C4 C 0.86905(18) 1.07878(14) 0.41318(11) 0.0276(4) Uani 1 1 d . . .
H4 H 0.8652 1.0093 0.3955 0.033 Uiso 1 1 calc R . .
C5 C 0.96549(19) 1.13782(15) 0.47646(11) 0.0322(4) Uani 1 1 d . . .
H5 H 1.0281 1.1091 0.5018 0.039 Uiso 1 1 calc R . .
C6 C 0.97100(19) 1.23907(15) 0.50312(12) 0.0336(4) Uani 1 1 d . . .
H6 H 1.0372 1.2797 0.5468 0.040 Uiso 1 1 calc R . .
C7 C 0.8798(2) 1.28064(15) 0.46595(12) 0.0353(4) Uani 1 1 d . . .
H7 H 0.8836 1.3499 0.4844 0.042 Uiso 1 1 calc R . .
C8 C 0.78327(18) 1.22247(13) 0.40223(11) 0.0286(4) Uani 1 1 d . . .
H8 H 0.7213 1.2519 0.3770 0.034 Uiso 1 1 calc R . .
C9 C 0.54177(16) 1.10686(12) 0.25949(9) 0.0202(3) Uani 1 1 d . . .
C10 C 0.58582(17) 1.18676(13) 0.22648(10) 0.0242(3) Uani 1 1 d . . .
H10 H 0.6758 1.2104 0.2291 0.029 Uiso 1 1 calc R . .
C11 C 0.4965(2) 1.23157(15) 0.18956(11) 0.0312(4) Uani 1 1 d . . .
H11 H 0.5258 1.2862 0.1674 0.037 Uiso 1 1 calc R . .
C12 C 0.3655(2) 1.19670(15) 0.18520(11) 0.0331(4) Uani 1 1 d . . .
H12 H 0.3051 1.2261 0.1586 0.040 Uiso 1 1 calc R . .
C13 C 0.32190(18) 1.11939(14) 0.21925(12) 0.0322(4) Uani 1 1 d . . .
H13 H 0.2320 1.0968 0.2169 0.039 Uiso 1 1 calc R . .
C14 C 0.40968(17) 1.07472(13) 0.25689(11) 0.0267(4) Uani 1 1 d . . .
H14 H 0.3798 1.0222 0.2809 0.032 Uiso 1 1 calc R . .
C15 C 0.72134(16) 0.99348(12) 0.21764(9) 0.0201(3) Uani 1 1 d . . .
H15A H 0.8137 0.9969 0.2386 0.024 Uiso 1 1 calc R . .
H15B H 0.7180 1.0389 0.1819 0.024 Uiso 1 1 calc R . .
C16 C 0.49227(16) 0.87277(12) 0.09637(10) 0.0204(3) Uani 1 1 d . . .
C17 C 0.48663(18) 0.87118(14) 0.01898(10) 0.0273(4) Uani 1 1 d . . .
H17 H 0.5613 0.8687 -0.0005 0.033 Uiso 1 1 calc R . .
C18 C 0.3725(2) 0.87316(15) -0.02997(11) 0.0327(4) Uani 1 1 d . . .
H18 H 0.3695 0.8716 -0.0828 0.039 Uiso 1 1 calc R . .
C19 C 0.26287(19) 0.87732(14) -0.00226(11) 0.0310(4) Uani 1 1 d . . .
H19 H 0.1849 0.8782 -0.0360 0.037 Uiso 1 1 calc R . .
C20 C 0.26758(18) 0.88019(14) 0.07430(12) 0.0310(4) Uani 1 1 d . . .
H20 H 0.1932 0.8844 0.0937 0.037 Uiso 1 1 calc R . .
C21 C 0.38098(17) 0.87689(13) 0.12344(10) 0.0256(4) Uani 1 1 d . . .
H21 H 0.3828 0.8775 0.1760 0.031 Uiso 1 1 calc R . .
C22 C 0.74069(16) 0.82580(12) 0.10487(10) 0.0214(3) Uani 1 1 d . . .
C23 C 0.74669(18) 0.72529(13) 0.09049(11) 0.0270(4) Uani 1 1 d . . .
H23 H 0.7010 0.6794 0.1148 0.032 Uiso 1 1 calc R . .
C24 C 0.8194(2) 0.69213(14) 0.04065(12) 0.0342(4) Uani 1 1 d . . .
H24 H 0.8227 0.6234 0.0307 0.041 Uiso 1 1 calc R . .
C25 C 0.88679(19) 0.75829(16) 0.00561(12) 0.0353(4) Uani 1 1 d . . .
H25 H 0.9347 0.7347 -0.0292 0.042 Uiso 1 1 calc R . .
C26 C 0.8848(2) 0.85895(16) 0.02103(13) 0.0379(5) Uani 1 1 d . . .
H26 H 0.9329 0.9049 -0.0022 0.045 Uiso 1 1 calc R . .
C27 C 0.8118(2) 0.89277(14) 0.07084(12) 0.0323(4) Uani 1 1 d . . .
H27 H 0.8107 0.9619 0.0816 0.039 Uiso 1 1 calc R . .
C28 C 0.51702(17) 0.67234(12) 0.47330(10) 0.0231(3) Uani 1 1 d . . .
C29 C 0.65200(19) 0.71028(15) 0.49295(11) 0.0312(4) Uani 1 1 d . . .
H29 H 0.6959 0.7252 0.4543 0.037 Uiso 1 1 calc R . .
C30 C 0.7227(2) 0.72637(15) 0.56855(12) 0.0343(4) Uani 1 1 d . . .
H30 H 0.8145 0.7516 0.5814 0.041 Uiso 1 1 calc R . .
C31 C 0.6589(2) 0.70549(15) 0.62507(11) 0.0344(4) Uani 1 1 d . . .
H31 H 0.7071 0.7158 0.6767 0.041 Uiso 1 1 calc R . .
C32 C 0.5255(2) 0.66976(16) 0.60653(11) 0.0363(5) Uani 1 1 d . . .
H32 H 0.4820 0.6566 0.6457 0.044 Uiso 1 1 calc R . .
C33 C 0.45400(19) 0.65284(14) 0.53086(11) 0.0294(4) Uani 1 1 d . . .
H33 H 0.3621 0.6280 0.5185 0.035 Uiso 1 1 calc R . .
C34 C 0.26442(16) 0.60172(12) 0.36343(10) 0.0222(3) Uani 1 1 d . . .
C35 C 0.22408(19) 0.50898(14) 0.38224(12) 0.0298(4) Uani 1 1 d . . .
H35 H 0.2867 0.4772 0.4034 0.036 Uiso 1 1 calc R . .
C36 C 0.0927(2) 0.46343(15) 0.36995(13) 0.0372(5) Uani 1 1 d . . .
H36 H 0.0652 0.3999 0.3820 0.045 Uiso 1 1 calc R . .
C37 C 0.0018(2) 0.51056(16) 0.34022(13) 0.0375(5) Uani 1 1 d . . .
H37 H -0.0880 0.4798 0.3329 0.045 Uiso 1 1 calc R . .
C38 C 0.04018(19) 0.60192(16) 0.32106(12) 0.0339(4) Uani 1 1 d . . .
H38 H -0.0231 0.6336 0.3004 0.041 Uiso 1 1 calc R . .
C39 C 0.17183(17) 0.64750(13) 0.33205(10) 0.0260(4) Uani 1 1 d . . .
H39 H 0.1985 0.7098 0.3181 0.031 Uiso 1 1 calc R . .
C40 C 0.49418(16) 0.56959(12) 0.31381(10) 0.0210(3) Uani 1 1 d . . .
H40A H 0.4398 0.5000 0.3063 0.025 Uiso 1 1 calc R . .
H40B H 0.5846 0.5724 0.3390 0.025 Uiso 1 1 calc R . .
C41 C 0.31656(16) 0.56281(12) 0.17156(10) 0.0211(3) Uani 1 1 d . . .
C42 C 0.23009(17) 0.47572(13) 0.17652(10) 0.0239(3) Uani 1 1 d . . .
H42 H 0.2615 0.4300 0.2031 0.029 Uiso 1 1 calc R . .
C43 C 0.09854(17) 0.45534(13) 0.14292(11) 0.0264(4) Uani 1 1 d . . .
H43 H 0.0399 0.3966 0.1475 0.032 Uiso 1 1 calc R . .
C44 C 0.05256(19) 0.52104(16) 0.10254(12) 0.0352(4) Uani 1 1 d . . .
H44 H -0.0376 0.5073 0.0796 0.042 Uiso 1 1 calc R . .
C45 C 0.1380(2) 0.60635(17) 0.09572(13) 0.0407(5) Uani 1 1 d . . .
H45 H 0.1067 0.6504 0.0673 0.049 Uiso 1 1 calc R . .
C46 C 0.26879(19) 0.62761(15) 0.13021(12) 0.0313(4) Uani 1 1 d . . .
H46 H 0.3268 0.6868 0.1258 0.038 Uiso 1 1 calc R . .
C47 C 0.56126(16) 0.51235(12) 0.16871(10) 0.0210(3) Uani 1 1 d . . .
C48 C 0.50278(18) 0.45825(13) 0.09313(10) 0.0261(4) Uani 1 1 d . . .
H48 H 0.4184 0.4614 0.0694 0.031 Uiso 1 1 calc R . .
C49 C 0.5672(2) 0.39931(14) 0.05179(11) 0.0307(4) Uani 1 1 d . . .
H49 H 0.5269 0.3632 -0.0001 0.037 Uiso 1 1 calc R . .
C50 C 0.68853(19) 0.39335(14) 0.08587(12) 0.0316(4) Uani 1 1 d . . .
H50 H 0.7316 0.3525 0.0577 0.038 Uiso 1 1 calc R . .
C51 C 0.74810(19) 0.44660(16) 0.16105(13) 0.0364(5) Uani 1 1 d . . .
H51 H 0.8319 0.4421 0.1846 0.044 Uiso 1 1 calc R . .
C52 C 0.68541(17) 0.50693(14) 0.20229(11) 0.0303(4) Uani 1 1 d . . .
H52 H 0.7275 0.5446 0.2536 0.036 Uiso 1 1 calc R . .
Cl2 Cl 0.18168(9) 0.99229(7) 0.38490(6) 0.0848(3) Uani 1 1 d . . .
Cl3 Cl 0.10909(7) 0.85229(7) 0.23267(5) 0.0684(2) Uani 1 1 d . . .
C53 C 0.0643(3) 0.9427(2) 0.2958(2) 0.0798(11) Uani 1 1 d . . .
H53A H -0.0200 0.9112 0.3055 0.096 Uiso 1 1 calc R . .
H53B H 0.0528 0.9987 0.2710 0.096 Uiso 1 1 calc R . .
F1 F 0.10935(12) 0.27223(9) 0.21784(9) 0.0484(3) Uani 1 1 d . . .
F2 F -0.00895(17) 0.11716(13) 0.15103(11) 0.0838(6) Uani 1 1 d . . .
F3 F 0.01216(16) 0.16256(15) 0.27772(10) 0.0776(5) Uani 1 1 d . . .
F4 F -0.11074(13) 0.22929(12) 0.19651(10) 0.0620(4) Uani 1 1 d . . .
B1 B 0.0002(2) 0.19671(16) 0.21125(14) 0.0302(4) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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
N2 Fe1 N1 79.38(5) . . ?
N2 Fe1 Cl1 111.40(4) . . ?
N1 Fe1 Cl1 109.42(4) . . ?
N2 Fe1 P3 146.68(4) . . ?
N1 Fe1 P3 82.21(4) . . ?
Cl1 Fe1 P3 100.823(16) . . ?
N2 Fe1 P4 79.42(4) . . ?
N1 Fe1 P4 152.04(4) . . ?
Cl1 Fe1 P4 95.200(16) . . ?
P3 Fe1 P4 106.554(16) . . ?
N1 P1 C3 111.71(8) . . ?
N1 P1 C9 115.48(8) . . ?
C3 P1 C9 108.48(8) . . ?
N1 P1 C15 106.13(7) . . ?
C3 P1 C15 108.88(8) . . ?
C9 P1 C15 105.81(7) . . ?
N2 P2 C34 115.82(7) . . ?
N2 P2 C28 112.95(8) . . ?
C34 P2 C28 107.63(8) . . ?
N2 P2 C40 105.65(7) . . ?
C34 P2 C40 106.88(8) . . ?
C28 P2 C40 107.44(7) . . ?
C22 P3 C16 105.14(8) . . ?
C22 P3 C15 103.46(7) . . ?
C16 P3 C15 105.61(7) . . ?
C22 P3 Fe1 123.99(5) . . ?
C16 P3 Fe1 116.83(6) . . ?
C15 P3 Fe1 99.25(5) . . ?
C41 P4 C47 105.66(8) . . ?
C41 P4 C40 104.02(8) . . ?
C47 P4 C40 103.56(7) . . ?
C41 P4 Fe1 117.80(5) . . ?
C47 P4 Fe1 125.99(6) . . ?
C40 P4 Fe1 95.75(5) . . ?
C1 N1 P1 119.94(11) . . ?
C1 N1 Fe1 111.22(10) . . ?
P1 N1 Fe1 125.69(8) . . ?
C2 N2 P2 119.31(11) . . ?
C2 N2 Fe1 114.65(10) . . ?
P2 N2 Fe1 124.05(7) . . ?
N1 C1 C2 107.82(14) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 108.94(13) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C8 C3 C4 118.99(16) . . ?
C8 C3 P1 123.71(13) . . ?
C4 C3 P1 117.19(13) . . ?
C5 C4 C3 120.51(16) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.06(17) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.75(18) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 120.74(17) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C3 119.94(16) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C14 C9 C10 119.61(15) . . ?
C14 C9 P1 119.28(12) . . ?
C10 C9 P1 120.78(12) . . ?
C11 C10 C9 119.48(16) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 120.23(17) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.49(17) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.97(18) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.16(17) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
P1 C15 P3 111.02(9) . . ?
P1 C15 H15A 109.4 . . ?
P3 C15 H15A 109.4 . . ?
P1 C15 H15B 109.4 . . ?
P3 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C21 118.43(16) . . ?
C17 C16 P3 124.04(13) . . ?
C21 C16 P3 117.42(13) . . ?
C18 C17 C16 120.43(17) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.49(17) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.69(17) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.16(17) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.80(17) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C27 C22 C23 119.12(16) . . ?
C27 C22 P3 122.71(12) . . ?
C23 C22 P3 118.11(13) . . ?
C24 C23 C22 120.09(17) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.40(17) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.17(17) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 119.76(19) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 120.41(17) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C33 C28 C29 119.02(17) . . ?
C33 C28 P2 124.04(14) . . ?
C29 C28 P2 116.83(13) . . ?
C30 C29 C28 120.53(18) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.86(19) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.04(18) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.48(18) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 120.05(18) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C39 C34 C35 119.54(16) . . ?
C39 C34 P2 119.63(13) . . ?
C35 C34 P2 120.74(13) . . ?
C36 C35 C34 120.04(17) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 119.87(18) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.74(19) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 119.82(18) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 119.98(17) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
P2 C40 P4 108.87(8) . . ?
P2 C40 H40A 109.9 . . ?
P4 C40 H40A 109.9 . . ?
P2 C40 H40B 109.9 . . ?
P4 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C42 C41 C46 118.84(16) . . ?
C42 C41 P4 124.29(13) . . ?
C46 C41 P4 116.80(13) . . ?
C43 C42 C41 120.47(16) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.90(17) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 120.05(18) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.11(18) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C41 120.60(17) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C48 C47 C52 118.79(15) . . ?
C48 C47 P4 121.12(13) . . ?
C52 C47 P4 119.58(13) . . ?
C47 C48 C49 120.43(17) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 120.23(18) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 120.10(17) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 120.04(18) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.38(18) . . ?
C51 C52 H52 119.8 . . ?
C47 C52 H52 119.8 . . ?
Cl3 C53 Cl2 112.15(13) . . ?
Cl3 C53 H53A 109.2 . . ?
Cl2 C53 H53A 109.2 . . ?
Cl3 C53 H53B 109.2 . . ?
Cl2 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
F3 B1 F1 109.02(18) . . ?
F3 B1 F4 110.94(18) . . ?
F1 B1 F4 111.60(17) . . ?
F3 B1 F2 107.95(19) . . ?
F1 B1 F2 109.03(19) . . ?
F4 B1 F2 108.20(18) . . ?
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 N2 2.0796(14) . ?
Fe1 N1 2.0876(13) . ?
Fe1 Cl1 2.3161(5) . ?
Fe1 P3 2.4826(5) . ?
Fe1 P4 2.5279(5) . ?
P1 N1 1.5983(14) . ?
P1 C3 1.7984(18) . ?
P1 C9 1.8053(16) . ?
P1 C15 1.8144(16) . ?
P2 N2 1.5971(14) . ?
P2 C34 1.8027(18) . ?
P2 C28 1.8056(17) . ?
P2 C40 1.8150(16) . ?
P3 C22 1.8181(16) . ?
P3 C16 1.8284(17) . ?
P3 C15 1.8472(17) . ?
P4 C41 1.8168(17) . ?
P4 C47 1.8246(16) . ?
P4 C40 1.8456(17) . ?
N1 C1 1.479(2) . ?
N2 C2 1.483(2) . ?
C1 C2 1.514(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.396(2) . ?
C3 C4 1.400(2) . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.397(2) . ?
C9 C10 1.399(2) . ?
C10 C11 1.397(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.391(2) . ?
C16 C21 1.398(2) . ?
C17 C18 1.390(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.392(2) . ?
C22 C23 1.394(2) . ?
C23 C24 1.391(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.392(2) . ?
C28 C29 1.397(3) . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.393(2) . ?
C34 C35 1.399(2) . ?
C35 C36 1.387(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.394(2) . ?
C41 C46 1.399(2) . ?
C42 C43 1.386(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.388(2) . ?
C47 C52 1.394(2) . ?
C48 C49 1.396(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.372(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
Cl2 C53 1.770(4) . ?
Cl3 C53 1.753(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
F1 B1 1.373(2) . ?
F2 B1 1.375(3) . ?
F3 B1 1.373(3) . ?
F4 B1 1.375(2) . ?
