#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303374.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_4303374
loop_
_publ_author_name
'Andrew D. Burrows'
'Ross W. Harrington'
'Andrew S. Kirk'
'Mary F. Mahon'
'Frank Marken'
'John E. Warren'
'Michael K. Whittlesey'
_publ_section_title
;
Synthesis, Characterization, and Electrochemistry of a Series of Iron(II)
Complexes Containing Self-Assembled
1,5-Diaza-3,7-diphosphabicyclo[3.3.1]nonane Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9924
_journal_page_last               9935
_journal_paper_doi               10.1021/ic900874f
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C34 H40 Cl2 Fe N4 P4'
_chemical_formula_weight         755.37
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.990(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   21.9030(2)
_cell_length_b                   10.3800(1)
_cell_length_c                   22.1870(2)
_cell_measurement_reflns_used    49527
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     4995.32(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor,1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63320
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         11444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0328
_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)+(0.0313P)²+2.9981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                9117
_reflns_number_total             11444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900874f_si_001_2.cif
_cod_data_source_block           compound_trans-2_k06adb9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_formula_sum        'C34 H40 Cl2 N4 P4 Fe1'
_cod_database_code               4303374
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 0.0000 0.0000 0.5000 0.01304(8) Uani 1 2 d S . .
Fe2 Fe -0.333660(12) -0.42774(2) 0.302116(11) 0.01291(7) Uani 1 1 d . . .
Cl1 Cl 0.06414(2) -0.14572(4) 0.45651(2) 0.02011(10) Uani 1 1 d . . .
Cl2 Cl -0.24177(2) -0.33747(4) 0.35389(2) 0.02062(10) Uani 1 1 d . . .
Cl3 Cl -0.42274(2) -0.52142(5) 0.24724(2) 0.02177(11) Uani 1 1 d . . .
P1 P -0.02525(2) 0.09596(5) 0.40811(2) 0.01774(11) Uani 1 1 d . . .
P2 P -0.08286(2) -0.12558(5) 0.46238(2) 0.01772(11) Uani 1 1 d . . .
P3 P -0.31570(2) -0.36234(5) 0.20966(2) 0.01677(11) Uani 1 1 d . . .
P4 P -0.37312(2) -0.22826(5) 0.30462(2) 0.01720(11) Uani 1 1 d . . .
P5 P -0.36989(2) -0.51023(5) 0.38458(2) 0.01680(11) Uani 1 1 d . . .
P6 P -0.27854(2) -0.61144(4) 0.31071(2) 0.01631(10) Uani 1 1 d . . .
N1 N -0.15152(8) 0.04767(17) 0.38519(8) 0.0246(4) Uani 1 1 d . . .
N2 N -0.08451(8) -0.09974(17) 0.33677(7) 0.0249(4) Uani 1 1 d . . .
N3 N -0.40864(9) -0.17849(17) 0.18240(8) 0.0297(4) Uani 1 1 d . . .
N4 N -0.30489(9) -0.09780(16) 0.22473(9) 0.0295(4) Uani 1 1 d . . .
N5 N -0.35515(8) -0.77348(15) 0.36506(8) 0.0264(4) Uani 1 1 d . . .
N6 N -0.27355(8) -0.66488(16) 0.43529(7) 0.0242(4) Uani 1 1 d . . .
C1 C -0.10669(9) 0.15337(19) 0.39423(10) 0.0248(4) Uani 1 1 d . A .
H1A H -0.1151 0.2060 0.4294 0.030 Uiso 1 1 calc R . .
H1B H -0.1121 0.2094 0.3578 0.030 Uiso 1 1 calc R . .
C2 C -0.14260(10) -0.0307(2) 0.33249(9) 0.0271(5) Uani 1 1 d . A .
H2A H -0.1766 -0.0942 0.3256 0.033 Uiso 1 1 calc R . .
H2B H -0.1460 0.0261 0.2963 0.033 Uiso 1 1 calc R . .
C3 C -0.03159(10) -0.0132(2) 0.34069(9) 0.0244(4) Uani 1 1 d . A .
H3A H -0.0349 0.0396 0.3032 0.029 Uiso 1 1 calc R . .
H3B H 0.0065 -0.0652 0.3428 0.029 Uiso 1 1 calc R . .
C4 C -0.07897(10) -0.19613(19) 0.38519(9) 0.0245(4) Uani 1 1 d . A .
H4A H -0.0393 -0.2420 0.3859 0.029 Uiso 1 1 calc R . .
H4B H -0.1125 -0.2602 0.3760 0.029 Uiso 1 1 calc R . .
C5 C -0.15505(9) -0.0317(2) 0.43917(9) 0.0251(4) Uani 1 1 d . A .
H5A H -0.1902 -0.0920 0.4307 0.030 Uiso 1 1 calc R . .
H5B H -0.1629 0.0247 0.4733 0.030 Uiso 1 1 calc R . .
C6 C 0.01929(19) 0.2197(4) 0.37380(17) 0.0163(9) Uiso 0.60 1 d P A 1
C7 C 0.06396(18) 0.1876(4) 0.33809(18) 0.0251(9) Uiso 0.60 1 d P A 1
H7 H 0.0758 0.1001 0.3347 0.030 Uiso 0.60 1 calc PR A 1
C8 C 0.09122(19) 0.2822(4) 0.30744(19) 0.0305(9) Uiso 0.60 1 d P A 1
H8 H 0.1211 0.2597 0.2820 0.037 Uiso 0.60 1 calc PR A 1
C9 C 0.07516(19) 0.4104(5) 0.31363(17) 0.0262(8) Uiso 0.60 1 d P A 1
H9 H 0.0947 0.4745 0.2925 0.031 Uiso 0.60 1 calc PR A 1
C10 C 0.0321(2) 0.4473(4) 0.34915(19) 0.0271(8) Uiso 0.60 1 d P A 1
H10 H 0.0216 0.5354 0.3532 0.033 Uiso 0.60 1 calc PR A 1
C11 C 0.0037(2) 0.3487(4) 0.37977(19) 0.0273(10) Uiso 0.60 1 d P A 1
H11 H -0.0265 0.3710 0.4048 0.033 Uiso 0.60 1 calc PR A 1
C12 C -0.11173(11) -0.2697(2) 0.49683(9) 0.0303(5) Uani 1 1 d . A .
C13 C -0.16365(13) -0.2665(3) 0.52617(10) 0.0457(7) Uani 1 1 d . . .
H13 H -0.1831 -0.1867 0.5324 0.055 Uiso 1 1 calc R A .
C14 C -0.18714(17) -0.3817(3) 0.54656(11) 0.0692(11) Uani 1 1 d . A .
H14 H -0.2224 -0.3794 0.5671 0.083 Uiso 1 1 calc R . .
C15 C -0.1600(2) -0.4972(3) 0.53737(13) 0.0746(13) Uani 1 1 d . . .
H15 H -0.1772 -0.5748 0.5503 0.089 Uiso 1 1 calc R A .
C16 C -0.10813(17) -0.5010(3) 0.50950(14) 0.0634(10) Uani 1 1 d . A .
H16 H -0.0887 -0.5812 0.5039 0.076 Uiso 1 1 calc R . .
C17 C -0.08375(13) -0.3883(2) 0.48938(12) 0.0452(7) Uani 1 1 d . . .
H17 H -0.0476 -0.3918 0.4703 0.054 Uiso 1 1 calc R A .
C18 C -0.38590(10) -0.3000(2) 0.16043(9) 0.0260(5) Uani 1 1 d . . .
H18A H -0.3761 -0.2872 0.1186 0.031 Uiso 1 1 calc R . .
H18B H -0.4190 -0.3655 0.1585 0.031 Uiso 1 1 calc R . .
C19 C -0.36213(12) -0.0781(2) 0.18318(11) 0.0359(6) Uani 1 1 d . . .
H19A H -0.3806 0.0043 0.1939 0.043 Uiso 1 1 calc R . .
H19B H -0.3516 -0.0688 0.1414 0.043 Uiso 1 1 calc R . .
C20 C -0.26994(10) -0.21105(19) 0.20811(10) 0.0255(4) Uani 1 1 d . . .
H20A H -0.2313 -0.2190 0.2369 0.031 Uiso 1 1 calc R . .
H20B H -0.2587 -0.1985 0.1668 0.031 Uiso 1 1 calc R . .
C21 C -0.43428(10) -0.1877(2) 0.24031(9) 0.0263(5) Uani 1 1 d . . .
H21A H -0.4667 -0.2549 0.2368 0.032 Uiso 1 1 calc R . .
H21B H -0.4536 -0.1046 0.2487 0.032 Uiso 1 1 calc R . .
C22 C -0.31871(10) -0.09932(18) 0.28720(10) 0.0251(4) Uani 1 1 d . . .
H22A H -0.3364 -0.0147 0.2960 0.030 Uiso 1 1 calc R . .
H22B H -0.2796 -0.1096 0.3150 0.030 Uiso 1 1 calc R . .
C23 C -0.28684(9) -0.47174(18) 0.15567(8) 0.0193(4) Uani 1 1 d . . .
C24 C -0.32427(10) -0.57325(19) 0.13191(9) 0.0232(4) Uani 1 1 d . . .
H24 H -0.3638 -0.5846 0.1441 0.028 Uiso 1 1 calc R . .
C25 C -0.30405(10) -0.6581(2) 0.09041(9) 0.0273(5) Uani 1 1 d . . .
H25 H -0.3300 -0.7265 0.0740 0.033 Uiso 1 1 calc R . .
C26 C -0.24640(11) -0.6435(2) 0.07284(9) 0.0283(5) Uani 1 1 d . . .
H26 H -0.2329 -0.7012 0.0442 0.034 Uiso 1 1 calc R . .
C27 C -0.20826(10) -0.5446(2) 0.09706(9) 0.0262(5) Uani 1 1 d . . .
H27 H -0.1682 -0.5355 0.0857 0.031 Uiso 1 1 calc R . .
C28 C -0.22851(9) -0.4586(2) 0.13788(9) 0.0226(4) Uani 1 1 d . . .
H28 H -0.2024 -0.3901 0.1539 0.027 Uiso 1 1 calc R . .
C29 C -0.39289(9) -0.15157(17) 0.37364(9) 0.0198(4) Uani 1 1 d . . .
C30 C -0.44717(10) -0.08359(19) 0.37634(10) 0.0252(4) Uani 1 1 d . . .
H30 H -0.4786 -0.0828 0.3422 0.030 Uiso 1 1 calc R . .
C31 C -0.45544(10) -0.0167(2) 0.42901(10) 0.0296(5) Uani 1 1 d . . .
H31 H -0.4926 0.0297 0.4305 0.035 Uiso 1 1 calc R . .
C32 C -0.41024(10) -0.0172(2) 0.47899(10) 0.0282(5) Uani 1 1 d . . .
H32 H -0.4162 0.0287 0.5147 0.034 Uiso 1 1 calc R . .
C33 C -0.35622(10) -0.0846(2) 0.47680(10) 0.0282(5) Uani 1 1 d . . .
H33 H -0.3250 -0.0849 0.5111 0.034 Uiso 1 1 calc R . .
C34 C -0.34736(10) -0.15185(19) 0.42484(9) 0.0240(4) Uani 1 1 d . . .
H34 H -0.3102 -0.1985 0.4238 0.029 Uiso 1 1 calc R . .
C35 C -0.40207(10) -0.67677(18) 0.37176(9) 0.0232(4) Uani 1 1 d . . .
H35A H -0.4236 -0.7008 0.4065 0.028 Uiso 1 1 calc R . .
H35B H -0.4329 -0.6767 0.3346 0.028 Uiso 1 1 calc R . .
C36 C -0.31024(11) -0.7806(2) 0.42005(10) 0.0294(5) Uani 1 1 d . . .
H36A H -0.3325 -0.8014 0.4547 0.035 Uiso 1 1 calc R . .
H36B H -0.2818 -0.8529 0.4155 0.035 Uiso 1 1 calc R . .
C37 C -0.31069(9) -0.5545(2) 0.44987(9) 0.0233(4) Uani 1 1 d . . .
H37A H -0.2833 -0.4797 0.4608 0.028 Uiso 1 1 calc R . .
H37B H -0.3314 -0.5758 0.4855 0.028 Uiso 1 1 calc R . .
C38 C -0.32530(10) -0.76114(18) 0.30979(9) 0.0244(4) Uani 1 1 d . . .
H38A H -0.3573 -0.7605 0.2736 0.029 Uiso 1 1 calc R . .
H38B H -0.2984 -0.8367 0.3065 0.029 Uiso 1 1 calc R . .
C39 C -0.23444(9) -0.63894(19) 0.38820(9) 0.0225(4) Uani 1 1 d . . .
H39A H -0.2062 -0.7127 0.3862 0.027 Uiso 1 1 calc R . .
H39B H -0.2089 -0.5619 0.4001 0.027 Uiso 1 1 calc R . .
C40 C -0.43209(9) -0.43268(18) 0.41828(9) 0.0196(4) Uani 1 1 d . . .
C41 C -0.48859(9) -0.4135(2) 0.38168(9) 0.0246(4) Uani 1 1 d . . .
H41 H -0.4940 -0.4411 0.3405 0.030 Uiso 1 1 calc R . .
C42 C -0.53674(10) -0.3542(2) 0.40533(10) 0.0282(5) Uani 1 1 d . . .
H42 H -0.5749 -0.3408 0.3801 0.034 Uiso 1 1 calc R . .
C43 C -0.52963(10) -0.3145(2) 0.46539(10) 0.0276(5) Uani 1 1 d . . .
H43 H -0.5629 -0.2741 0.4813 0.033 Uiso 1 1 calc R . .
C44 C -0.47409(10) -0.3336(2) 0.50211(9) 0.0267(5) Uani 1 1 d . . .
H44 H -0.4692 -0.3068 0.5434 0.032 Uiso 1 1 calc R . .
C45 C -0.42564(10) -0.39164(19) 0.47873(9) 0.0236(4) Uani 1 1 d . . .
H45 H -0.3874 -0.4038 0.5042 0.028 Uiso 1 1 calc R . .
C46 C -0.21644(9) -0.65181(18) 0.26641(9) 0.0206(4) Uani 1 1 d . . .
C47 C -0.22011(11) -0.7568(2) 0.22672(9) 0.0271(5) Uani 1 1 d . . .
H47 H -0.2567 -0.8069 0.2200 0.033 Uiso 1 1 calc R . .
C48 C -0.17028(12) -0.7882(2) 0.19709(10) 0.0359(6) Uani 1 1 d . . .
H48 H -0.1733 -0.8592 0.1699 0.043 Uiso 1 1 calc R . .
C49 C -0.11669(12) -0.7177(3) 0.20664(10) 0.0389(6) Uani 1 1 d . . .
H49 H -0.0828 -0.7404 0.1864 0.047 Uiso 1 1 calc R . .
C50 C -0.11245(11) -0.6130(2) 0.24606(10) 0.0346(5) Uani 1 1 d . . .
H50 H -0.0754 -0.5643 0.2530 0.042 Uiso 1 1 calc R . .
C51 C -0.16223(10) -0.5796(2) 0.27537(9) 0.0267(5) Uani 1 1 d . . .
H51 H -0.1593 -0.5071 0.3017 0.032 Uiso 1 1 calc R . .
C6A C 0.0075(3) 0.2462(6) 0.3815(2) 0.0125(13) Uiso 0.40 1 d P A 2
C7A C 0.0581(3) 0.2287(6) 0.3494(3) 0.0227(13) Uiso 0.40 1 d P A 2
H7A H 0.0761 0.1457 0.3479 0.027 Uiso 0.40 1 calc PR A 2
C8A C 0.0826(3) 0.3344(7) 0.3192(3) 0.0274(12) Uiso 0.40 1 d P A 2
H8A H 0.1154 0.3233 0.2958 0.033 Uiso 0.40 1 calc PR A 2
C9A C 0.0571(3) 0.4498(6) 0.3254(3) 0.0267(12) Uiso 0.40 1 d P A 2
H9A H 0.0732 0.5220 0.3065 0.032 Uiso 0.40 1 calc PR A 2
C10A C 0.0076(3) 0.4695(6) 0.3586(3) 0.0339(15) Uiso 0.40 1 d P A 2
H10A H -0.0091 0.5532 0.3619 0.041 Uiso 0.40 1 calc PR A 2
C11A C -0.0162(3) 0.3658(6) 0.3860(3) 0.0248(14) Uiso 0.40 1 d P A 2
H11A H -0.0497 0.3781 0.4083 0.030 Uiso 0.40 1 calc PR A 2
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 P1 180.0 . 3_556 ?
P1 Fe1 P2 80.839(17) . . ?
P1 Fe1 P2 99.162(17) 3_556 . ?
P1 Fe1 P2 99.161(17) . 3_556 ?
P1 Fe1 P2 80.838(17) 3_556 3_556 ?
P2 Fe1 P2 180.000(17) . 3_556 ?
P1 Fe1 Cl1 90.080(17) . 3_556 ?
P1 Fe1 Cl1 89.920(17) 3_556 3_556 ?
P2 Fe1 Cl1 91.552(17) . 3_556 ?
P2 Fe1 Cl1 88.448(17) 3_556 3_556 ?
P1 Fe1 Cl1 89.920(17) . . ?
P1 Fe1 Cl1 90.080(17) 3_556 . ?
P2 Fe1 Cl1 88.448(17) . . ?
P2 Fe1 Cl1 91.552(17) 3_556 . ?
Cl1 Fe1 Cl1 180.00(2) 3_556 . ?
P3 Fe2 P4 82.007(19) . . ?
P3 Fe2 P6 99.98(2) . . ?
P4 Fe2 P6 169.13(2) . . ?
P3 Fe2 P5 168.17(2) . . ?
P4 Fe2 P5 98.60(2) . . ?
P6 Fe2 P5 81.669(19) . . ?
P3 Fe2 Cl3 83.723(19) . . ?
P4 Fe2 Cl3 95.689(19) . . ?
P6 Fe2 Cl3 95.154(19) . . ?
P5 Fe2 Cl3 84.460(19) . . ?
P3 Fe2 Cl2 94.501(19) . . ?
P4 Fe2 Cl2 85.830(18) . . ?
P6 Fe2 Cl2 83.363(18) . . ?
P5 Fe2 Cl2 97.328(19) . . ?
Cl3 Fe2 Cl2 177.47(2) . . ?
C6 P1 C6A 13.34(19) . . ?
C6 P1 C1 104.97(14) . . ?
C6A P1 C1 94.75(19) . . ?
C6 P1 C3 94.42(14) . . ?
C6A P1 C3 104.21(19) . . ?
C1 P1 C3 95.67(10) . . ?
C6 P1 Fe1 126.97(11) . . ?
C6A P1 Fe1 126.93(16) . . ?
C1 P1 Fe1 113.39(7) . . ?
C3 P1 Fe1 115.82(7) . . ?
C12 P2 C5 102.31(10) . . ?
C12 P2 C4 97.14(9) . . ?
C5 P2 C4 95.52(9) . . ?
C12 P2 Fe1 127.83(7) . . ?
C5 P2 Fe1 113.58(7) . . ?
C4 P2 Fe1 114.83(7) . . ?
C23 P3 C20 106.00(9) . . ?
C23 P3 C18 99.40(9) . . ?
C20 P3 C18 95.63(10) . . ?
C23 P3 Fe2 122.11(6) . . ?
C20 P3 Fe2 115.71(7) . . ?
C18 P3 Fe2 113.76(7) . . ?
C29 P4 C21 108.28(9) . . ?
C29 P4 C22 95.36(9) . . ?
C21 P4 C22 95.23(10) . . ?
C29 P4 Fe2 123.91(6) . . ?
C21 P4 Fe2 115.27(7) . . ?
C22 P4 Fe2 113.36(7) . . ?
C40 P5 C37 105.55(9) . . ?
C40 P5 C35 100.50(9) . . ?
C37 P5 C35 95.58(9) . . ?
C40 P5 Fe2 121.95(6) . . ?
C37 P5 Fe2 115.97(7) . . ?
C35 P5 Fe2 113.17(7) . . ?
C46 P6 C38 104.57(9) . . ?
C46 P6 C39 97.51(9) . . ?
C38 P6 C39 95.48(9) . . ?
C46 P6 Fe2 125.26(6) . . ?
C38 P6 Fe2 114.77(7) . . ?
C39 P6 Fe2 114.14(7) . . ?
C2 N1 C5 111.72(16) . . ?
C2 N1 C1 111.39(16) . . ?
C5 N1 C1 114.77(16) . . ?
C2 N2 C3 112.43(17) . . ?
C2 N2 C4 111.63(16) . . ?
C3 N2 C4 113.19(16) . . ?
C19 N3 C18 110.53(17) . . ?
C19 N3 C21 112.75(18) . . ?
C18 N3 C21 114.98(16) . . ?
C22 N4 C19 109.09(17) . . ?
C22 N4 C20 114.30(16) . . ?
C19 N4 C20 112.47(18) . . ?
C36 N5 C35 110.63(17) . . ?
C36 N5 C38 112.01(17) . . ?
C35 N5 C38 115.17(16) . . ?
C36 N6 C39 110.11(16) . . ?
C36 N6 C37 112.95(17) . . ?
C39 N6 C37 114.25(15) . . ?
N1 C1 P1 112.96(13) . . ?
N1 C1 H1A 109.0 . . ?
P1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 N1 115.87(16) . . ?
N2 C2 H2A 108.3 . . ?
N1 C2 H2A 108.3 . . ?
N2 C2 H2B 108.3 . . ?
N1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
N2 C3 P1 113.04(14) . . ?
N2 C3 H3A 109.0 . . ?
P1 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
P1 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 P2 113.23(14) . . ?
N2 C4 H4A 108.9 . . ?
P2 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
P2 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N1 C5 P2 112.33(13) . . ?
N1 C5 H5A 109.1 . . ?
P2 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
P2 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C11 119.3(4) . . ?
C7 C6 P1 121.8(3) . . ?
C11 C6 P1 118.7(3) . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.1(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 122.1(4) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 117.2(4) . . ?
C9 C10 H10 121.4 . . ?
C11 C10 H10 121.4 . . ?
C6 C11 C10 121.3(4) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C17 118.7(2) . . ?
C13 C12 P2 121.93(19) . . ?
C17 C12 P2 119.22(19) . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
N3 C18 P3 113.15(14) . . ?
N3 C18 H18A 108.9 . . ?
P3 C18 H18A 108.9 . . ?
N3 C18 H18B 108.9 . . ?
P3 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
N3 C19 N4 116.38(17) . . ?
N3 C19 H19A 108.2 . . ?
N4 C19 H19A 108.2 . . ?
N3 C19 H19B 108.2 . . ?
N4 C19 H19B 108.2 . . ?
H19A C19 H19B 107.3 . . ?
N4 C20 P3 111.53(14) . . ?
N4 C20 H20A 109.3 . . ?
P3 C20 H20A 109.3 . . ?
N4 C20 H20B 109.3 . . ?
P3 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N3 C21 P4 111.17(14) . . ?
N3 C21 H21A 109.4 . . ?
P4 C21 H21A 109.4 . . ?
N3 C21 H21B 109.4 . . ?
P4 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N4 C22 P4 115.26(14) . . ?
N4 C22 H22A 108.5 . . ?
P4 C22 H22A 108.5 . . ?
N4 C22 H22B 108.5 . . ?
P4 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C24 C23 C28 118.75(18) . . ?
C24 C23 P3 118.65(15) . . ?
C28 C23 P3 122.59(15) . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.89(19) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.67(19) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C30 C29 C34 118.79(18) . . ?
C30 C29 P4 124.04(16) . . ?
C34 C29 P4 116.87(15) . . ?
C29 C30 C31 120.1(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.7(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.71(19) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 120.46(19) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
N5 C35 P5 113.27(14) . . ?
N5 C35 H35A 108.9 . . ?
P5 C35 H35A 108.9 . . ?
N5 C35 H35B 108.9 . . ?
P5 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N6 C36 N5 115.97(16) . . ?
N6 C36 H36A 108.3 . . ?
N5 C36 H36A 108.3 . . ?
N6 C36 H36B 108.3 . . ?
N5 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
N6 C37 P5 111.62(13) . . ?
N6 C37 H37A 109.3 . . ?
P5 C37 H37A 109.3 . . ?
N6 C37 H37B 109.3 . . ?
P5 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
N5 C38 P6 111.78(13) . . ?
N5 C38 H38A 109.3 . . ?
P6 C38 H38A 109.3 . . ?
N5 C38 H38B 109.3 . . ?
P6 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
N6 C39 P6 113.86(14) . . ?
N6 C39 H39A 108.8 . . ?
P6 C39 H39A 108.8 . . ?
N6 C39 H39B 108.8 . . ?
P6 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C45 C40 C41 118.58(19) . . ?
C45 C40 P5 123.06(16) . . ?
C41 C40 P5 118.36(15) . . ?
C42 C41 C40 120.17(19) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 120.5(2) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 119.8(2) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.03(19) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 120.87(19) . . ?
C44 C45 H45 119.6 . . ?
C40 C45 H45 119.6 . . ?
C51 C46 C47 118.85(19) . . ?
C51 C46 P6 118.75(15) . . ?
C47 C46 P6 122.29(16) . . ?
C48 C47 C46 120.1(2) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 120.9(2) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 119.6(2) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C51 C50 C49 120.1(2) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C46 120.5(2) . . ?
C50 C51 H51 119.8 . . ?
C46 C51 H51 119.8 . . ?
C11A C6A C7A 119.4(5) . . ?
C11A C6A P1 125.5(5) . . ?
C7A C6A P1 114.9(4) . . ?
C6A C7A C8A 120.8(6) . . ?
C6A C7A H7A 119.6 . . ?
C8A C7A H7A 119.6 . . ?
C9A C8A C7A 116.7(6) . . ?
C9A C8A H8A 121.6 . . ?
C7A C8A H8A 121.6 . . ?
C8A C9A C10A 123.2(6) . . ?
C8A C9A H9A 118.4 . . ?
C10A C9A H9A 118.4 . . ?
C11A C10A C9A 119.0(6) . . ?
C11A C10A H10A 120.5 . . ?
C9A C10A H10A 120.5 . . ?
C6A C11A C10A 120.9(7) . . ?
C6A C11A H11A 119.6 . . ?
C10A C11A H11A 119.6 . . ?
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 P1 2.2674(5) . ?
Fe1 P1 2.2674(5) 3_556 ?
Fe1 P2 2.2954(5) . ?
Fe1 P2 2.2954(5) 3_556 ?
Fe1 Cl1 2.3600(4) 3_556 ?
Fe1 Cl1 2.3600(4) . ?
Fe2 P3 2.2469(5) . ?
Fe2 P4 2.2474(5) . ?
Fe2 P6 2.2506(5) . ?
Fe2 P5 2.2614(5) . ?
Fe2 Cl3 2.3610(5) . ?
Fe2 Cl2 2.3676(5) . ?
P1 C6 1.841(4) . ?
P1 C6A 1.847(5) . ?
P1 C1 1.865(2) . ?
P1 C3 1.866(2) . ?
P2 C12 1.832(2) . ?
P2 C5 1.868(2) . ?
P2 C4 1.875(2) . ?
P3 C23 1.8260(19) . ?
P3 C20 1.866(2) . ?
P3 C18 1.873(2) . ?
P4 C29 1.830(2) . ?
P4 C21 1.864(2) . ?
P4 C22 1.868(2) . ?
P5 C40 1.829(2) . ?
P5 C37 1.862(2) . ?
P5 C35 1.873(2) . ?
P6 C46 1.834(2) . ?
P6 C38 1.860(2) . ?
P6 C39 1.873(2) . ?
N1 C2 1.460(3) . ?
N1 C5 1.464(3) . ?
N1 C1 1.467(3) . ?
N2 C2 1.452(3) . ?
N2 C3 1.459(3) . ?
N2 C4 1.461(3) . ?
N3 C19 1.456(3) . ?
N3 C18 1.464(3) . ?
N3 C21 1.475(3) . ?
N4 C22 1.460(3) . ?
N4 C19 1.464(3) . ?
N4 C20 1.477(3) . ?
N5 C36 1.459(3) . ?
N5 C35 1.459(3) . ?
N5 C38 1.473(3) . ?
N6 C36 1.459(3) . ?
N6 C39 1.465(3) . ?
N6 C37 1.467(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.383(6) . ?
C6 C11 1.392(6) . ?
C7 C8 1.377(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.419(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.387(4) . ?
C12 C17 1.395(4) . ?
C13 C14 1.402(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.368(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.393(3) . ?
C23 C28 1.395(3) . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 C34 1.404(3) . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C45 1.395(3) . ?
C40 C41 1.397(3) . ?
C41 C42 1.386(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.394(3) . ?
C46 C47 1.397(3) . ?
C47 C48 1.389(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.374(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C6A C11A 1.355(9) . ?
C6A C7A 1.409(8) . ?
C7A C8A 1.430(9) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.337(9) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.407(9) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.374(9) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Fe1 P1 C6 -34(100) 3_556 . . . ?
P2 Fe1 P1 C6 -171.20(18) . . . . ?
P2 Fe1 P1 C6 8.80(18) 3_556 . . . ?
Cl1 Fe1 P1 C6 97.24(17) 3_556 . . . ?
Cl1 Fe1 P1 C6 -82.76(17) . . . . ?
P1 Fe1 P1 C6A -51(100) 3_556 . . . ?
P2 Fe1 P1 C6A 172.1(2) . . . . ?
P2 Fe1 P1 C6A -7.9(2) 3_556 . . . ?
Cl1 Fe1 P1 C6A 80.5(2) 3_556 . . . ?
Cl1 Fe1 P1 C6A -99.5(2) . . . . ?
P1 Fe1 P1 C1 -167(100) 3_556 . . . ?
P2 Fe1 P1 C1 56.12(7) . . . . ?
P2 Fe1 P1 C1 -123.88(7) 3_556 . . . ?
Cl1 Fe1 P1 C1 -35.44(7) 3_556 . . . ?
Cl1 Fe1 P1 C1 144.56(7) . . . . ?
P1 Fe1 P1 C3 84(100) 3_556 . . . ?
P2 Fe1 P1 C3 -53.07(7) . . . . ?
P2 Fe1 P1 C3 126.93(7) 3_556 . . . ?
Cl1 Fe1 P1 C3 -144.63(7) 3_556 . . . ?
Cl1 Fe1 P1 C3 35.37(7) . . . . ?
P1 Fe1 P2 C12 174.60(11) . . . . ?
P1 Fe1 P2 C12 -5.40(11) 3_556 . . . ?
P2 Fe1 P2 C12 83(100) 3_556 . . . ?
Cl1 Fe1 P2 C12 -95.57(11) 3_556 . . . ?
Cl1 Fe1 P2 C12 84.43(11) . . . . ?
P1 Fe1 P2 C5 -56.09(7) . . . . ?
P1 Fe1 P2 C5 123.91(7) 3_556 . . . ?
P2 Fe1 P2 C5 -147(100) 3_556 . . . ?
Cl1 Fe1 P2 C5 33.74(7) 3_556 . . . ?
Cl1 Fe1 P2 C5 -146.26(7) . . . . ?
P1 Fe1 P2 C4 52.43(7) . . . . ?
P1 Fe1 P2 C4 -127.57(7) 3_556 . . . ?
P2 Fe1 P2 C4 -39(100) 3_556 . . . ?
Cl1 Fe1 P2 C4 142.26(7) 3_556 . . . ?
Cl1 Fe1 P2 C4 -37.74(7) . . . . ?
P4 Fe2 P3 C23 -172.95(8) . . . . ?
P6 Fe2 P3 C23 17.87(8) . . . . ?
P5 Fe2 P3 C23 -79.17(13) . . . . ?
Cl3 Fe2 P3 C23 -76.28(8) . . . . ?
Cl2 Fe2 P3 C23 101.91(8) . . . . ?
P4 Fe2 P3 C20 55.51(8) . . . . ?
P6 Fe2 P3 C20 -113.67(8) . . . . ?
P5 Fe2 P3 C20 149.28(12) . . . . ?
Cl3 Fe2 P3 C20 152.18(8) . . . . ?
Cl2 Fe2 P3 C20 -29.63(8) . . . . ?
P4 Fe2 P3 C18 -53.81(8) . . . . ?
P6 Fe2 P3 C18 137.01(8) . . . . ?
P5 Fe2 P3 C18 39.97(13) . . . . ?
Cl3 Fe2 P3 C18 42.86(8) . . . . ?
Cl2 Fe2 P3 C18 -138.95(8) . . . . ?
P3 Fe2 P4 C29 -167.32(8) . . . . ?
P6 Fe2 P4 C29 -65.96(14) . . . . ?
P5 Fe2 P4 C29 24.62(8) . . . . ?
Cl3 Fe2 P4 C29 109.86(8) . . . . ?
Cl2 Fe2 P4 C29 -72.17(8) . . . . ?
P3 Fe2 P4 C21 55.35(8) . . . . ?
P6 Fe2 P4 C21 156.71(13) . . . . ?
P5 Fe2 P4 C21 -112.71(8) . . . . ?
Cl3 Fe2 P4 C21 -27.47(8) . . . . ?
Cl2 Fe2 P4 C21 150.50(8) . . . . ?
P3 Fe2 P4 C22 -52.93(8) . . . . ?
P6 Fe2 P4 C22 48.43(15) . . . . ?
P5 Fe2 P4 C22 139.01(8) . . . . ?
Cl3 Fe2 P4 C22 -135.76(8) . . . . ?
Cl2 Fe2 P4 C22 42.21(8) . . . . ?
P3 Fe2 P5 C40 -75.79(13) . . . . ?
P4 Fe2 P5 C40 16.26(8) . . . . ?
P6 Fe2 P5 C40 -174.73(8) . . . . ?
Cl3 Fe2 P5 C40 -78.67(8) . . . . ?
Cl2 Fe2 P5 C40 103.13(8) . . . . ?
P3 Fe2 P5 C37 153.29(11) . . . . ?
P4 Fe2 P5 C37 -114.67(7) . . . . ?
P6 Fe2 P5 C37 54.35(7) . . . . ?
Cl3 Fe2 P5 C37 150.40(7) . . . . ?
Cl2 Fe2 P5 C37 -27.80(8) . . . . ?
P3 Fe2 P5 C35 44.25(13) . . . . ?
P4 Fe2 P5 C35 136.30(7) . . . . ?
P6 Fe2 P5 C35 -54.69(7) . . . . ?
Cl3 Fe2 P5 C35 41.36(7) . . . . ?
Cl2 Fe2 P5 C35 -136.84(7) . . . . ?
P3 Fe2 P6 C46 19.65(8) . . . . ?
P4 Fe2 P6 C46 -80.02(14) . . . . ?
P5 Fe2 P6 C46 -172.22(8) . . . . ?
Cl3 Fe2 P6 C46 104.17(8) . . . . ?
Cl2 Fe2 P6 C46 -73.78(8) . . . . ?
P3 Fe2 P6 C38 -112.07(7) . . . . ?
P4 Fe2 P6 C38 148.27(13) . . . . ?
P5 Fe2 P6 C38 56.07(7) . . . . ?
Cl3 Fe2 P6 C38 -27.55(7) . . . . ?
Cl2 Fe2 P6 C38 154.51(7) . . . . ?
P3 Fe2 P6 C39 139.14(7) . . . . ?
P4 Fe2 P6 C39 39.48(14) . . . . ?
P5 Fe2 P6 C39 -52.72(7) . . . . ?
Cl3 Fe2 P6 C39 -136.34(7) . . . . ?
Cl2 Fe2 P6 C39 45.72(7) . . . . ?
C2 N1 C1 P1 -60.71(19) . . . . ?
C5 N1 C1 P1 67.5(2) . . . . ?
C6 P1 C1 N1 147.18(18) . . . . ?
C6A P1 C1 N1 155.9(2) . . . . ?
C3 P1 C1 N1 51.06(16) . . . . ?
Fe1 P1 C1 N1 -70.26(15) . . . . ?
C3 N2 C2 N1 -64.1(2) . . . . ?
C4 N2 C2 N1 64.4(2) . . . . ?
C5 N1 C2 N2 -65.5(2) . . . . ?
C1 N1 C2 N2 64.4(2) . . . . ?
C2 N2 C3 P1 59.65(19) . . . . ?
C4 N2 C3 P1 -68.0(2) . . . . ?
C6 P1 C3 N2 -155.82(19) . . . . ?
C6A P1 C3 N2 -146.6(2) . . . . ?
C1 P1 C3 N2 -50.27(16) . . . . ?
Fe1 P1 C3 N2 69.15(16) . . . . ?
C2 N2 C4 P2 -59.85(19) . . . . ?
C3 N2 C4 P2 68.2(2) . . . . ?
C12 P2 C4 N2 153.92(15) . . . . ?
C5 P2 C4 N2 50.75(16) . . . . ?
Fe1 P2 C4 N2 -68.43(16) . . . . ?
C2 N1 C5 P2 61.27(19) . . . . ?
C1 N1 C5 P2 -66.8(2) . . . . ?
C12 P2 C5 N1 -149.66(15) . . . . ?
C4 P2 C5 N1 -51.10(16) . . . . ?
Fe1 P2 C5 N1 69.07(15) . . . . ?
C6A P1 C6 C7 -176.0(12) . . . . ?
C1 P1 C6 C7 -135.2(3) . . . . ?
C3 P1 C6 C7 -38.2(3) . . . . ?
Fe1 P1 C6 C7 89.1(3) . . . . ?
C6A P1 C6 C11 -1.7(9) . . . . ?
C1 P1 C6 C11 39.1(3) . . . . ?
C3 P1 C6 C11 136.2(3) . . . . ?
Fe1 P1 C6 C11 -96.6(3) . . . . ?
C11 C6 C7 C8 -1.9(6) . . . . ?
P1 C6 C7 C8 172.4(3) . . . . ?
C6 C7 C8 C9 1.8(6) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C7 C6 C11 C10 1.0(6) . . . . ?
P1 C6 C11 C10 -173.5(3) . . . . ?
C9 C10 C11 C6 0.1(6) . . . . ?
C5 P2 C12 C13 -30.6(2) . . . . ?
C4 P2 C12 C13 -127.85(19) . . . . ?
Fe1 P2 C12 C13 102.88(18) . . . . ?
C5 P2 C12 C17 144.34(17) . . . . ?
C4 P2 C12 C17 47.06(19) . . . . ?
Fe1 P2 C12 C17 -82.21(18) . . . . ?
C17 C12 C13 C14 -1.0(3) . . . . ?
P2 C12 C13 C14 173.90(19) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C13 C14 C15 C16 1.9(4) . . . . ?
C14 C15 C16 C17 -1.4(4) . . . . ?
C15 C16 C17 C12 -0.4(4) . . . . ?
C13 C12 C17 C16 1.6(3) . . . . ?
P2 C12 C17 C16 -173.51(19) . . . . ?
C19 N3 C18 P3 61.27(19) . . . . ?
C21 N3 C18 P3 -67.8(2) . . . . ?
C23 P3 C18 N3 -160.41(15) . . . . ?
C20 P3 C18 N3 -53.13(16) . . . . ?
Fe2 P3 C18 N3 68.17(16) . . . . ?
C18 N3 C19 N4 -64.0(2) . . . . ?
C21 N3 C19 N4 66.2(2) . . . . ?
C22 N4 C19 N3 -63.4(2) . . . . ?
C20 N4 C19 N3 64.5(2) . . . . ?
C22 N4 C20 P3 64.8(2) . . . . ?
C19 N4 C20 P3 -60.3(2) . . . . ?
C23 P3 C20 N4 152.91(14) . . . . ?
C18 P3 C20 N4 51.43(16) . . . . ?
Fe2 P3 C20 N4 -68.36(16) . . . . ?
C19 N3 C21 P4 -61.20(19) . . . . ?
C18 N3 C21 P4 66.7(2) . . . . ?
C29 P4 C21 N3 147.91(14) . . . . ?
C22 P4 C21 N3 50.50(16) . . . . ?
Fe2 P4 C21 N3 -68.41(16) . . . . ?
C19 N4 C22 P4 60.21(19) . . . . ?
C20 N4 C22 P4 -66.7(2) . . . . ?
C29 P4 C22 N4 -161.62(15) . . . . ?
C21 P4 C22 N4 -52.65(16) . . . . ?
Fe2 P4 C22 N4 67.78(16) . . . . ?
C20 P3 C23 C24 -158.90(15) . . . . ?
C18 P3 C23 C24 -60.23(17) . . . . ?
Fe2 P3 C23 C24 65.65(17) . . . . ?
C20 P3 C23 C28 21.92(18) . . . . ?
C18 P3 C23 C28 120.59(17) . . . . ?
Fe2 P3 C23 C28 -113.53(15) . . . . ?
C28 C23 C24 C25 -1.2(3) . . . . ?
P3 C23 C24 C25 179.61(15) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C24 C25 C26 C27 0.6(3) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C26 C27 C28 C23 1.0(3) . . . . ?
C24 C23 C28 C27 0.3(3) . . . . ?
P3 C23 C28 C27 179.51(15) . . . . ?
C21 P4 C29 C30 4.3(2) . . . . ?
C22 P4 C29 C30 101.67(18) . . . . ?
Fe2 P4 C29 C30 -135.45(15) . . . . ?
C21 P4 C29 C34 -169.26(15) . . . . ?
C22 P4 C29 C34 -71.94(16) . . . . ?
Fe2 P4 C29 C34 50.94(17) . . . . ?
C34 C29 C30 C31 0.4(3) . . . . ?
P4 C29 C30 C31 -173.07(16) . . . . ?
C29 C30 C31 C32 -0.1(3) . . . . ?
C30 C31 C32 C33 0.0(3) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C29 0.5(3) . . . . ?
C30 C29 C34 C33 -0.6(3) . . . . ?
P4 C29 C34 C33 173.36(16) . . . . ?
C36 N5 C35 P5 61.12(19) . . . . ?
C38 N5 C35 P5 -67.1(2) . . . . ?
C40 P5 C35 N5 -159.77(14) . . . . ?
C37 P5 C35 N5 -52.79(16) . . . . ?
Fe2 P5 C35 N5 68.57(15) . . . . ?
C39 N6 C36 N5 -64.5(2) . . . . ?
C37 N6 C36 N5 64.5(2) . . . . ?
C35 N5 C36 N6 -63.8(2) . . . . ?
C38 N5 C36 N6 66.2(2) . . . . ?
C36 N6 C37 P5 -60.42(19) . . . . ?
C39 N6 C37 P5 66.48(19) . . . . ?
C40 P5 C37 N6 153.60(14) . . . . ?
C35 P5 C37 N6 51.05(15) . . . . ?
Fe2 P5 C37 N6 -68.12(15) . . . . ?
C36 N5 C38 P6 -61.40(19) . . . . ?
C35 N5 C38 P6 66.2(2) . . . . ?
C46 P6 C38 N5 150.33(14) . . . . ?
C39 P6 C38 N5 51.08(16) . . . . ?
Fe2 P6 C38 N5 -68.71(15) . . . . ?
C36 N6 C39 P6 60.45(18) . . . . ?
C37 N6 C39 P6 -67.90(19) . . . . ?
C46 P6 C39 N6 -157.55(14) . . . . ?
C38 P6 C39 N6 -52.03(15) . . . . ?
Fe2 P6 C39 N6 68.25(15) . . . . ?
C37 P5 C40 C45 13.51(19) . . . . ?
C35 P5 C40 C45 112.39(17) . . . . ?
Fe2 P5 C40 C45 -121.66(15) . . . . ?
C37 P5 C40 C41 -166.64(16) . . . . ?
C35 P5 C40 C41 -67.77(17) . . . . ?
Fe2 P5 C40 C41 58.19(17) . . . . ?
C45 C40 C41 C42 0.3(3) . . . . ?
P5 C40 C41 C42 -179.52(16) . . . . ?
C40 C41 C42 C43 -0.5(3) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C42 C43 C44 C45 0.4(3) . . . . ?
C43 C44 C45 C40 -0.6(3) . . . . ?
C41 C40 C45 C44 0.2(3) . . . . ?
P5 C40 C45 C44 -179.93(15) . . . . ?
C38 P6 C46 C51 -157.88(16) . . . . ?
C39 P6 C46 C51 -60.18(17) . . . . ?
Fe2 P6 C46 C51 66.57(17) . . . . ?
C38 P6 C46 C47 18.28(18) . . . . ?
C39 P6 C46 C47 115.97(17) . . . . ?
Fe2 P6 C46 C47 -117.27(15) . . . . ?
C51 C46 C47 C48 0.2(3) . . . . ?
P6 C46 C47 C48 -175.96(15) . . . . ?
C46 C47 C48 C49 0.6(3) . . . . ?
C47 C48 C49 C50 -0.5(3) . . . . ?
C48 C49 C50 C51 -0.3(3) . . . . ?
C49 C50 C51 C46 1.1(3) . . . . ?
C47 C46 C51 C50 -1.0(3) . . . . ?
P6 C46 C51 C50 175.26(16) . . . . ?
C6 P1 C6A C11A 171.6(14) . . . . ?
C1 P1 C6A C11A 30.9(5) . . . . ?
C3 P1 C6A C11A 128.0(5) . . . . ?
Fe1 P1 C6A C11A -93.2(5) . . . . ?
C6 P1 C6A C7A -2.5(8) . . . . ?
C1 P1 C6A C7A -143.2(4) . . . . ?
C3 P1 C6A C7A -46.1(4) . . . . ?
Fe1 P1 C6A C7A 92.7(4) . . . . ?
C11A C6A C7A C8A -3.0(8) . . . . ?
P1 C6A C7A C8A 171.4(4) . . . . ?
C6A C7A C8A C9A 3.0(8) . . . . ?
C7A C8A C9A C10A -1.4(8) . . . . ?
C8A C9A C10A C11A -0.1(9) . . . . ?
C7A C6A C11A C10A 1.4(9) . . . . ?
P1 C6A C11A C10A -172.4(5) . . . . ?
C9A C10A C11A C6A 0.2(9) . . . . ?
