#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/02/7110259.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_7110259
loop_
_publ_author_name
'Shishir Ghosh'
'Graeme Hogarth'
'Nathan Hollingsworth'
'Katherine B. Holt'
'Shariff E. Kabir'
'Ben E. Sanchez'
_publ_section_title
;
 Hydrogenase biomimetics: Fe2(CO)4(mu-dppf)(mu-pdt) (dppf =
 1,1'-bis(diphenylphosphino)ferrocene) both a proton-reduction and
 hydrogen oxidation catalyst
;
_journal_name_full               Chem.Commun.
_journal_page_first              945
_journal_paper_doi               10.1039/c3cc46456c
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C41.5 H34 Cl Fe3 O4 P2 S2'
_chemical_formula_weight         925.75
_chemical_name_systematic
;
 ?
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.609(3)
_cell_angle_beta                 94.376(3)
_cell_angle_gamma                111.343(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7365(19)
_cell_length_b                   13.149(3)
_cell_length_c                   16.654(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1936.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16800
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.8057
_exptl_absorpt_correction_T_min  0.6161
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0471P)²+0.7689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                8134
_reflns_number_total             8886
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3cc46456c.txt
_cod_data_source_block           str0562
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C41.50 H34 Cl Fe3 O4 P2 S2'
_cod_database_code               7110259
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
Fe1 Fe 0.11524(3) 0.11104(2) 0.311588(15) 0.01639(7) Uani 1 1 d .
Fe2 Fe 0.26805(3) 0.32140(2) 0.313764(15) 0.01615(7) Uani 1 1 d .
Fe3 Fe 0.48739(3) 0.11629(2) 0.157848(16) 0.02020(8) Uani 1 1 d .
P1 P 0.20980(5) -0.01647(4) 0.27117(3) 0.01656(10) Uani 1 1 d .
P2 P 0.46943(5) 0.36607(4) 0.24689(3) 0.01692(10) Uani 1 1 d .
S1 S 0.04314(5) 0.25203(4) 0.35447(3) 0.02003(10) Uani 1 1 d .
S2 S 0.32936(5) 0.21971(4) 0.39608(3) 0.01760(10) Uani 1 1 d .
O1 O -0.12940(18) -0.04843(14) 0.37222(11) 0.0374(4) Uani 1 1 d .
O2 O -0.04810(17) 0.07670(14) 0.14822(9) 0.0313(3) Uani 1 1 d .
O3 O 0.35984(18) 0.53477(13) 0.42898(10) 0.0315(3) Uani 1 1 d .
O4 O 0.10390(19) 0.35568(16) 0.17251(11) 0.0403(4) Uani 1 1 d .
C1 C -0.0279(2) 0.01244(17) 0.35069(13) 0.0243(4) Uani 1 1 d .
C2 C 0.0187(2) 0.09034(16) 0.21182(12) 0.0223(4) Uani 1 1 d .
C3 C 0.3301(2) 0.45287(16) 0.38174(12) 0.0212(4) Uani 1 1 d .
C4 C 0.1706(2) 0.34277(17) 0.22696(12) 0.0241(4) Uani 1 1 d .
C5 C 0.0580(2) 0.28628(18) 0.46661(13) 0.0264(4) Uani 1 1 d .
C6 C 0.1378(2) 0.23096(19) 0.51444(13) 0.0266(4) Uani 1 1 d .
C7 C 0.2991(2) 0.26117(19) 0.50221(12) 0.0255(4) Uani 1 1 d .
C8 C 0.3415(2) 0.17869(17) 0.11067(11) 0.0236(4) Uani 1 1 d .
H8A H 0.2368 0.1615 0.1220 0.028 Uiso 1 1 calc R
C9 C 0.4724(2) 0.26668(16) 0.15803(11) 0.0210(4) Uani 1 1 d .
C10 C 0.5978(2) 0.25979(18) 0.12045(13) 0.0277(4) Uani 1 1 d .
H10A H 0.7046 0.3103 0.1395 0.033 Uiso 1 1 calc R
C11 C 0.5434(3) 0.16868(19) 0.05136(13) 0.0331(5) Uani 1 1 d .
H11A H 0.6056 0.1434 0.0140 0.040 Uiso 1 1 calc R
C12 C 0.3867(3) 0.11901(18) 0.04522(12) 0.0300(5) Uani 1 1 d .
H12A H 0.3192 0.0522 0.0031 0.036 Uiso 1 1 calc R
C13 C 0.6450(2) 0.09935(18) 0.23902(13) 0.0264(4) Uani 1 1 d .
H13A H 0.7516 0.1519 0.2550 0.032 Uiso 1 1 calc R
C14 C 0.5238(2) 0.10651(16) 0.27831(11) 0.0208(4) Uani 1 1 d .
H14A H 0.5307 0.1648 0.3272 0.025 Uiso 1 1 calc R
C15 C 0.3893(2) 0.01722(16) 0.23561(11) 0.0187(4) Uani 1 1 d .
C16 C 0.4315(2) -0.04598(17) 0.17020(12) 0.0238(4) Uani 1 1 d .
H16A H 0.3624 -0.1138 0.1295 0.029 Uiso 1 1 calc R
C17 C 0.5883(2) 0.00573(19) 0.17232(13) 0.0279(4) Uani 1 1 d .
H17A H 0.6481 -0.0191 0.1330 0.034 Uiso 1 1 calc R
C18 C 0.2443(2) -0.09066(16) 0.34981(12) 0.0204(4) Uani 1 1 d .
C19 C 0.2807(2) -0.18371(18) 0.32642(14) 0.0281(4) Uani 1 1 d .
H19A H 0.2749 -0.2136 0.2697 0.034 Uiso 1 1 calc R
C20 C 0.3255(3) -0.2328(2) 0.38578(15) 0.0350(5) Uani 1 1 d .
H20A H 0.3487 -0.2967 0.3693 0.042 Uiso 1 1 calc R
C21 C 0.3364(2) -0.1892(2) 0.46843(15) 0.0332(5) Uani 1 1 d .
H21A H 0.3698 -0.2218 0.5087 0.040 Uiso 1 1 calc R
C22 C 0.2988(2) -0.0980(2) 0.49268(13) 0.0311(5) Uani 1 1 d .
H22A H 0.3052 -0.0685 0.5496 0.037 Uiso 1 1 calc R
C23 C 0.2516(2) -0.04931(17) 0.43338(12) 0.0244(4) Uani 1 1 d .
H23A H 0.2242 0.0125 0.4502 0.029 Uiso 1 1 calc R
C24 C 0.0825(2) -0.12666(16) 0.18788(12) 0.0213(4) Uani 1 1 d .
C25 C 0.0867(2) -0.11364(18) 0.10648(13) 0.0273(4) Uani 1 1 d .
H25A H 0.1625 -0.0507 0.0945 0.033 Uiso 1 1 calc R
C26 C -0.0182(3) -0.1913(2) 0.04279(14) 0.0374(5) Uani 1 1 d .
H26A H -0.0128 -0.1827 -0.0125 0.045 Uiso 1 1 calc R
C27 C -0.1306(3) -0.2814(2) 0.06056(17) 0.0465(7) Uani 1 1 d .
H27A H -0.2030 -0.3347 0.0172 0.056 Uiso 1 1 calc R
C28 C -0.1383(3) -0.2942(2) 0.14075(17) 0.0416(6) Uani 1 1 d .
H28A H -0.2169 -0.3557 0.1524 0.050 Uiso 1 1 calc R
C29 C -0.0319(2) -0.21772(18) 0.20468(14) 0.0288(4) Uani 1 1 d .
H29A H -0.0372 -0.2276 0.2597 0.035 Uiso 1 1 calc R
C30 C 0.6614(2) 0.41833(16) 0.29947(11) 0.0196(4) Uani 1 1 d .
C31 C 0.6957(2) 0.39915(16) 0.37618(11) 0.0204(4) Uani 1 1 d .
H31A H 0.6180 0.3615 0.4046 0.024 Uiso 1 1 calc R
C32 C 0.8438(2) 0.43491(18) 0.41173(13) 0.0271(4) Uani 1 1 d .
H32A H 0.8668 0.4204 0.4641 0.032 Uiso 1 1 calc R
C33 C 0.9576(2) 0.49115(19) 0.37176(14) 0.0292(4) Uani 1 1 d .
H33A H 1.0585 0.5148 0.3964 0.035 Uiso 1 1 calc R
C34 C 0.9251(2) 0.51325(19) 0.29583(14) 0.0304(5) Uani 1 1 d .
H34A H 1.0033 0.5531 0.2686 0.036 Uiso 1 1 calc R
C35 C 0.7780(2) 0.47710(18) 0.25969(13) 0.0270(4) Uani 1 1 d .
H35A H 0.7557 0.4922 0.2075 0.032 Uiso 1 1 calc R
C36 C 0.4801(2) 0.48705(16) 0.20207(12) 0.0211(4) Uani 1 1 d .
C37 C 0.5239(3) 0.59215(18) 0.25393(14) 0.0307(5) Uani 1 1 d .
H37A H 0.5525 0.6009 0.3113 0.037 Uiso 1 1 calc R
C38 C 0.5261(3) 0.6840(2) 0.22224(17) 0.0404(6) Uani 1 1 d .
H38A H 0.5563 0.7551 0.2580 0.048 Uiso 1 1 calc R
C39 C 0.4844(3) 0.6724(2) 0.13899(17) 0.0412(6) Uani 1 1 d .
H39A H 0.4850 0.7351 0.1176 0.049 Uiso 1 1 calc R
C40 C 0.4420(3) 0.5691(2) 0.08706(15) 0.0368(5) Uani 1 1 d .
H40A H 0.4137 0.5608 0.0297 0.044 Uiso 1 1 calc R
C41 C 0.4406(2) 0.47723(19) 0.11846(13) 0.0283(4) Uani 1 1 d .
H41A H 0.4123 0.4067 0.0822 0.034 Uiso 1 1 calc R
H1 H -0.049(3) 0.261(2) 0.4793(15) 0.026(6) Uiso 1 1 d .
H2 H 0.103(3) 0.363(2) 0.4787(15) 0.027(6) Uiso 1 1 d .
H3 H 0.080(3) 0.150(2) 0.4998(13) 0.019(5) Uiso 1 1 d .
H4 H 0.127(3) 0.249(2) 0.5717(16) 0.032(6) Uiso 1 1 d .
H5 H 0.344(3) 0.223(2) 0.5353(15) 0.030(6) Uiso 1 1 d .
H6 H 0.355(3) 0.340(2) 0.5198(15) 0.027(6) Uiso 1 1 d .
Cl1 Cl 0.87963(11) 0.42452(11) 0.03311(8) 0.0910(4) Uani 1 1 d .
C50 C 1.0596(7) 0.5307(8) 0.0565(5) 0.078(3) Uani 0.50 1 d P
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
C2 Fe1 C1 98.41(9) . .
C2 Fe1 P1 92.92(7) . .
C1 Fe1 P1 90.64(7) . .
C2 Fe1 S1 89.39(7) . .
C1 Fe1 S1 94.15(7) . .
P1 Fe1 S1 174.34(2) . .
C2 Fe1 S2 142.40(7) . .
C1 Fe1 S2 118.96(7) . .
P1 Fe1 S2 90.77(2) . .
S1 Fe1 S2 84.26(2) . .
C2 Fe1 Fe2 91.95(7) . .
C1 Fe1 Fe2 147.07(7) . .
P1 Fe1 Fe2 120.10(2) . .
S1 Fe1 Fe2 54.598(19) . .
S2 Fe1 Fe2 54.638(15) . .
C3 Fe2 C4 102.38(9) . .
C3 Fe2 S1 96.06(6) . .
C4 Fe2 S1 85.65(7) . .
C3 Fe2 S2 100.69(7) . .
C4 Fe2 S2 155.55(7) . .
S1 Fe2 S2 83.98(2) . .
C3 Fe2 P2 94.75(6) . .
C4 Fe2 P2 86.50(7) . .
S1 Fe2 P2 167.79(2) . .
S2 Fe2 P2 99.59(2) . .
C3 Fe2 Fe1 139.61(6) . .
C4 Fe2 Fe1 101.73(7) . .
S1 Fe2 Fe1 54.248(14) . .
S2 Fe2 Fe1 54.549(17) . .
P2 Fe2 Fe1 118.646(17) . .
C10 Fe3 C15 157.78(8) . .
C10 Fe3 C9 41.43(8) . .
C15 Fe3 C9 122.57(8) . .
C10 Fe3 C14 120.36(8) . .
C15 Fe3 C14 41.22(7) . .
C9 Fe3 C14 106.80(8) . .
C10 Fe3 C11 40.82(9) . .
C15 Fe3 C11 160.82(9) . .
C9 Fe3 C11 69.10(8) . .
C14 Fe3 C11 155.82(9) . .
C10 Fe3 C8 68.95(9) . .
C15 Fe3 C8 109.36(8) . .
C9 Fe3 C8 41.08(8) . .
C14 Fe3 C8 125.12(8) . .
C11 Fe3 C8 68.33(9) . .
C10 Fe3 C16 157.92(8) . .
C15 Fe3 C16 41.16(7) . .
C9 Fe3 C16 160.12(8) . .
C14 Fe3 C16 68.44(8) . .
C11 Fe3 C16 123.32(8) . .
C8 Fe3 C16 124.77(8) . .
C10 Fe3 C12 68.36(9) . .
C15 Fe3 C12 125.73(8) . .
C9 Fe3 C12 68.84(8) . .
C14 Fe3 C12 162.47(9) . .
C11 Fe3 C12 40.17(10) . .
C8 Fe3 C12 40.63(8) . .
C16 Fe3 C12 109.55(9) . .
C10 Fe3 C17 120.78(9) . .
C15 Fe3 C17 68.84(8) . .
C9 Fe3 C17 157.48(9) . .
C14 Fe3 C17 67.89(8) . .
C11 Fe3 C17 106.30(9) . .
C8 Fe3 C17 159.50(9) . .
C16 Fe3 C17 40.43(8) . .
C12 Fe3 C17 122.69(9) . .
C10 Fe3 C13 104.74(9) . .
C15 Fe3 C13 68.87(8) . .
C9 Fe3 C13 121.70(8) . .
C14 Fe3 C13 40.34(8) . .
C11 Fe3 C13 120.15(9) . .
C8 Fe3 C13 159.85(8) . .
C16 Fe3 C13 68.00(8) . .
C12 Fe3 C13 156.54(9) . .
C17 Fe3 C13 40.16(9) . .
C15 P1 C24 103.61(9) . .
C15 P1 C18 97.04(9) . .
C24 P1 C18 104.39(9) . .
C15 P1 Fe1 123.03(6) . .
C24 P1 Fe1 110.71(7) . .
C18 P1 Fe1 115.75(7) . .
C9 P2 C30 101.97(9) . .
C9 P2 C36 102.03(9) . .
C30 P2 C36 98.93(9) . .
C9 P2 Fe2 118.94(7) . .
C30 P2 Fe2 123.22(6) . .
C36 P2 Fe2 108.16(6) . .
C5 S1 Fe1 112.16(7) . .
C5 S1 Fe2 111.13(7) . .
Fe1 S1 Fe2 71.154(19) . .
C7 S2 Fe1 112.58(7) . .
C7 S2 Fe2 110.83(8) . .
Fe1 S2 Fe2 70.81(2) . .
O1 C1 Fe1 173.81(19) . .
O2 C2 Fe1 177.76(18) . .
O3 C3 Fe2 174.21(17) . .
O4 C4 Fe2 177.68(18) . .
C6 C5 S1 116.49(15) . .
C5 C6 C7 113.54(18) . .
C6 C7 S2 115.34(15) . .
C12 C8 C9 108.04(19) . .
C12 C8 Fe3 70.09(13) . .
C9 C8 Fe3 68.88(11) . .
C8 C9 C10 107.11(17) . .
C8 C9 P2 123.85(15) . .
C10 C9 P2 129.03(16) . .
C8 C9 Fe3 70.04(11) . .
C10 C9 Fe3 69.12(12) . .
P2 C9 Fe3 126.82(10) . .
C11 C10 C9 108.11(19) . .
C11 C10 Fe3 70.30(12) . .
C9 C10 Fe3 69.44(11) . .
C12 C11 C10 108.38(19) . .
C12 C11 Fe3 70.37(12) . .
C10 C11 Fe3 68.88(12) . .
C11 C12 C8 108.36(19) . .
C11 C12 Fe3 69.46(13) . .
C8 C12 Fe3 69.28(11) . .
C14 C13 C17 108.03(18) . .
C14 C13 Fe3 69.03(11) . .
C17 C13 Fe3 69.85(12) . .
C13 C14 C15 108.69(17) . .
C13 C14 Fe3 70.63(11) . .
C15 C14 Fe3 68.98(10) . .
C14 C15 C16 106.69(16) . .
C14 C15 P1 124.11(14) . .
C16 C15 P1 128.53(15) . .
C14 C15 Fe3 69.80(11) . .
C16 C15 Fe3 70.12(11) . .
P1 C15 Fe3 132.15(10) . .
C17 C16 C15 108.24(18) . .
C17 C16 Fe3 70.22(12) . .
C15 C16 Fe3 68.72(11) . .
C13 C17 C16 108.34(18) . .
C13 C17 Fe3 69.99(12) . .
C16 C17 Fe3 69.35(12) . .
C23 C18 C19 118.76(18) . .
C23 C18 P1 121.55(15) . .
C19 C18 P1 119.30(15) . .
C20 C19 C18 120.4(2) . .
C21 C20 C19 120.4(2) . .
C20 C21 C22 120.0(2) . .
C21 C22 C23 119.9(2) . .
C18 C23 C22 120.5(2) . .
C29 C24 C25 118.81(18) . .
C29 C24 P1 120.78(16) . .
C25 C24 P1 119.91(15) . .
C26 C25 C24 121.0(2) . .
C27 C26 C25 119.4(2) . .
C28 C27 C26 120.4(2) . .
C27 C28 C29 120.5(2) . .
C28 C29 C24 119.9(2) . .
C31 C30 C35 118.91(18) . .
C31 C30 P2 122.09(14) . .
C35 C30 P2 118.97(15) . .
C30 C31 C32 120.08(18) . .
C33 C32 C31 120.62(19) . .
C32 C33 C34 120.01(19) . .
C33 C34 C35 119.7(2) . .
C34 C35 C30 120.62(19) . .
C41 C36 C37 118.36(19) . .
C41 C36 P2 122.29(16) . .
C37 C36 P2 119.31(15) . .
C38 C37 C36 120.5(2) . .
C39 C38 C37 120.3(2) . .
C40 C39 C38 119.6(2) . .
C39 C40 C41 120.2(2) . .
C36 C41 C40 120.9(2) . .
C50 Cl1 C50 69.3(5) 2_765 .
Cl1 C50 Cl1 110.7(5) 2_765 .
Cl1 C50 C50 55.4(3) 2_765 2_765
Cl1 C50 C50 55.3(4) . 2_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 1.773(2) .
Fe1 C1 1.775(2) .
Fe1 P1 2.2256(6) .
Fe1 S1 2.2410(6) .
Fe1 S2 2.2540(6) .
Fe1 Fe2 2.6133(6) .
Fe2 C3 1.765(2) .
Fe2 C4 1.786(2) .
Fe2 S1 2.2508(6) .
Fe2 S2 2.2565(6) .
Fe2 P2 2.2679(6) .
Fe3 C10 2.030(2) .
Fe3 C15 2.0330(19) .
Fe3 C9 2.035(2) .
Fe3 C14 2.0440(19) .
Fe3 C11 2.049(2) .
Fe3 C8 2.050(2) .
Fe3 C16 2.052(2) .
Fe3 C12 2.061(2) .
Fe3 C17 2.063(2) .
Fe3 C13 2.065(2) .
P1 C15 1.8116(19) .
P1 C24 1.822(2) .
P1 C18 1.8378(19) .
P2 C9 1.813(2) .
P2 C30 1.8296(19) .
P2 C36 1.840(2) .
S1 C5 1.828(2) .
S2 C7 1.839(2) .
O1 C1 1.149(3) .
O2 C2 1.150(3) .
O3 C3 1.148(2) .
O4 C4 1.147(3) .
C5 C6 1.509(3) .
C6 C7 1.512(3) .
C8 C12 1.427(3) .
C8 C9 1.433(3) .
C9 C10 1.438(3) .
C10 C11 1.423(3) .
C11 C12 1.411(3) .
C13 C14 1.417(3) .
C13 C17 1.418(3) .
C14 C15 1.435(3) .
C15 C16 1.436(3) .
C16 C17 1.422(3) .
C18 C23 1.394(3) .
C18 C19 1.397(3) .
C19 C20 1.391(3) .
C20 C21 1.380(4) .
C21 C22 1.384(3) .
C22 C23 1.397(3) .
C24 C29 1.393(3) .
C24 C25 1.396(3) .
C25 C26 1.387(3) .
C26 C27 1.382(4) .
C27 C28 1.378(4) .
C28 C29 1.391(3) .
C30 C31 1.382(3) .
C30 C35 1.404(3) .
C31 C32 1.391(3) .
C32 C33 1.378(3) .
C33 C34 1.383(3) .
C34 C35 1.385(3) .
C36 C41 1.387(3) .
C36 C37 1.398(3) .
C37 C38 1.391(3) .
C38 C39 1.381(4) .
C39 C40 1.381(4) .
C40 C41 1.391(3) .
Cl1 C50 1.760(6) 2_765
Cl1 C50 1.762(8) .
C50 Cl1 1.760(6) 2_765
C50 C50 2.004(17) 2_765
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_4
C2 Fe1 Fe2 C3 137.64(12) . .
C1 Fe1 Fe2 C3 28.86(16) . .
P1 Fe1 Fe2 C3 -127.85(10) . .
S1 Fe1 Fe2 C3 49.79(10) . .
S2 Fe1 Fe2 C3 -60.95(10) . .
C2 Fe1 Fe2 C4 12.04(9) . .
C1 Fe1 Fe2 C4 -96.74(14) . .
P1 Fe1 Fe2 C4 106.55(7) . .
S1 Fe1 Fe2 C4 -75.82(7) . .
S2 Fe1 Fe2 C4 173.45(7) . .
C2 Fe1 Fe2 S1 87.86(7) . .
C1 Fe1 Fe2 S1 -20.92(12) . .
P1 Fe1 Fe2 S1 -177.64(2) . .
S2 Fe1 Fe2 S1 -110.73(3) . .
C2 Fe1 Fe2 S2 -161.41(6) . .
C1 Fe1 Fe2 S2 89.81(13) . .
P1 Fe1 Fe2 S2 -66.90(3) . .
S1 Fe1 Fe2 S2 110.73(3) . .
C2 Fe1 Fe2 P2 -80.39(7) . .
C1 Fe1 Fe2 P2 170.83(12) . .
P1 Fe1 Fe2 P2 14.12(3) . .
S1 Fe1 Fe2 P2 -168.24(2) . .
S2 Fe1 Fe2 P2 81.02(3) . .
C2 Fe1 P1 C15 91.93(10) . .
C1 Fe1 P1 C15 -169.61(10) . .
S1 Fe1 P1 C15 -21.9(2) . .
S2 Fe1 P1 C15 -50.63(8) . .
Fe2 Fe1 P1 C15 -2.02(8) . .
C2 Fe1 P1 C24 -31.15(9) . .
C1 Fe1 P1 C24 67.31(10) . .
S1 Fe1 P1 C24 -145.0(2) . .
S2 Fe1 P1 C24 -173.71(7) . .
Fe2 Fe1 P1 C24 -125.10(7) . .
C2 Fe1 P1 C18 -149.66(9) . .
C1 Fe1 P1 C18 -51.20(10) . .
S1 Fe1 P1 C18 96.5(2) . .
S2 Fe1 P1 C18 67.78(7) . .
Fe2 Fe1 P1 C18 116.39(7) . .
C3 Fe2 P2 C9 -174.77(10) . .
C4 Fe2 P2 C9 -72.61(10) . .
S1 Fe2 P2 C9 -22.58(13) . .
S2 Fe2 P2 C9 83.54(8) . .
Fe1 Fe2 P2 C9 28.85(8) . .
C3 Fe2 P2 C30 55.04(10) . .
C4 Fe2 P2 C30 157.19(10) . .
S1 Fe2 P2 C30 -152.78(11) . .
S2 Fe2 P2 C30 -46.66(8) . .
Fe1 Fe2 P2 C30 -101.35(8) . .
C3 Fe2 P2 C36 -59.17(9) . .
C4 Fe2 P2 C36 42.98(10) . .
S1 Fe2 P2 C36 93.02(12) . .
S2 Fe2 P2 C36 -160.87(7) . .
Fe1 Fe2 P2 C36 144.45(7) . .
C2 Fe1 S1 C5 161.36(10) . .
C1 Fe1 S1 C5 62.97(10) . .
P1 Fe1 S1 C5 -84.6(2) . .
S2 Fe1 S1 C5 -55.76(8) . .
Fe2 Fe1 S1 C5 -105.81(8) . .
C2 Fe1 S1 Fe2 -92.83(7) . .
C1 Fe1 S1 Fe2 168.77(7) . .
P1 Fe1 S1 Fe2 21.2(2) . .
S2 Fe1 S1 Fe2 50.045(19) . .
C3 Fe2 S1 C5 -42.98(10) . .
C4 Fe2 S1 C5 -145.00(10) . .
S2 Fe2 S1 C5 57.17(8) . .
P2 Fe2 S1 C5 164.90(11) . .
Fe1 Fe2 S1 C5 107.18(8) . .
C3 Fe2 S1 Fe1 -150.16(6) . .
C4 Fe2 S1 Fe1 107.82(7) . .
S2 Fe2 S1 Fe1 -50.004(19) . .
P2 Fe2 S1 Fe1 57.72(10) . .
C2 Fe1 S2 C7 136.73(13) . .
C1 Fe1 S2 C7 -36.33(11) . .
P1 Fe1 S2 C7 -127.49(8) . .
S1 Fe1 S2 C7 55.24(8) . .
Fe2 Fe1 S2 C7 105.25(8) . .
C2 Fe1 S2 Fe2 31.47(11) . .
C1 Fe1 S2 Fe2 -141.58(8) . .
P1 Fe1 S2 Fe2 127.26(2) . .
S1 Fe1 S2 Fe2 -50.010(19) . .
C3 Fe2 S2 C7 37.19(10) . .
C4 Fe2 S2 C7 -123.26(18) . .
S1 Fe2 S2 C7 -57.86(8) . .
P2 Fe2 S2 C7 133.93(8) . .
Fe1 Fe2 S2 C7 -107.61(8) . .
C3 Fe2 S2 Fe1 144.80(6) . .
C4 Fe2 S2 Fe1 -15.65(16) . .
S1 Fe2 S2 Fe1 49.748(18) . .
P2 Fe2 S2 Fe1 -118.46(2) . .
C2 Fe1 C1 O1 -38.2(18) . .
P1 Fe1 C1 O1 -131.2(18) . .
S1 Fe1 C1 O1 51.8(18) . .
S2 Fe1 C1 O1 137.5(18) . .
Fe2 Fe1 C1 O1 68.8(19) . .
C1 Fe1 C2 O2 41(5) . .
P1 Fe1 C2 O2 132(5) . .
S1 Fe1 C2 O2 -53(5) . .
S2 Fe1 C2 O2 -133(5) . .
Fe2 Fe1 C2 O2 -108(5) . .
C4 Fe2 C3 O3 95.3(18) . .
S1 Fe2 C3 O3 8.4(18) . .
S2 Fe2 C3 O3 -76.6(18) . .
P2 Fe2 C3 O3 -177.3(18) . .
Fe1 Fe2 C3 O3 -30.1(18) . .
C3 Fe2 C4 O4 -85(5) . .
S1 Fe2 C4 O4 11(5) . .
S2 Fe2 C4 O4 76(5) . .
P2 Fe2 C4 O4 -179(100) . .
Fe1 Fe2 C4 O4 63(5) . .
Fe1 S1 C5 C6 9.66(19) . .
Fe2 S1 C5 C6 -67.84(17) . .
S1 C5 C6 C7 61.7(2) . .
C5 C6 C7 S2 -62.0(2) . .
Fe1 S2 C7 C6 -8.14(19) . .
Fe2 S2 C7 C6 69.00(17) . .
C10 Fe3 C8 C12 80.89(13) . .
C15 Fe3 C8 C12 -122.75(13) . .
C9 Fe3 C8 C12 119.54(17) . .
C14 Fe3 C8 C12 -166.07(12) . .
C11 Fe3 C8 C12 36.91(13) . .
C16 Fe3 C8 C12 -79.42(14) . .
C17 Fe3 C8 C12 -41.5(3) . .
C13 Fe3 C8 C12 156.0(2) . .
C10 Fe3 C8 C9 -38.65(11) . .
C15 Fe3 C8 C9 117.72(11) . .
C14 Fe3 C8 C9 74.39(13) . .
C11 Fe3 C8 C9 -82.63(13) . .
C16 Fe3 C8 C9 161.04(11) . .
C12 Fe3 C8 C9 -119.54(17) . .
C17 Fe3 C8 C9 -161.1(2) . .
C13 Fe3 C8 C9 36.4(3) . .
C12 C8 C9 C10 0.1(2) . .
Fe3 C8 C9 C10 59.44(14) . .
C12 C8 C9 P2 179.04(14) . .
Fe3 C8 C9 P2 -121.61(15) . .
C12 C8 C9 Fe3 -59.35(14) . .
C30 P2 C9 C8 160.07(16) . .
C36 P2 C9 C8 -97.96(17) . .
Fe2 P2 C9 C8 20.85(19) . .
C30 P2 C9 C10 -21.2(2) . .
C36 P2 C9 C10 80.76(19) . .
Fe2 P2 C9 C10 -160.43(16) . .
C30 P2 C9 Fe3 70.72(14) . .
C36 P2 C9 Fe3 172.69(12) . .
Fe2 P2 C9 Fe3 -68.49(14) . .
C10 Fe3 C9 C8 118.26(16) . .
C15 Fe3 C9 C8 -82.31(13) . .
C14 Fe3 C9 C8 -124.62(11) . .
C11 Fe3 C9 C8 80.58(13) . .
C16 Fe3 C9 C8 -51.7(3) . .
C12 Fe3 C9 C8 37.41(12) . .
C17 Fe3 C9 C8 162.74(19) . .
C13 Fe3 C9 C8 -166.09(11) . .
C15 Fe3 C9 C10 159.43(12) . .
C14 Fe3 C9 C10 117.11(12) . .
C11 Fe3 C9 C10 -37.68(13) . .
C8 Fe3 C9 C10 -118.26(16) . .
C16 Fe3 C9 C10 -170.0(2) . .
C12 Fe3 C9 C10 -80.85(13) . .
C17 Fe3 C9 C10 44.5(3) . .
C13 Fe3 C9 C10 75.65(14) . .
C10 Fe3 C9 P2 -123.81(19) . .
C15 Fe3 C9 P2 35.62(17) . .
C14 Fe3 C9 P2 -6.69(15) . .
C11 Fe3 C9 P2 -161.49(16) . .
C8 Fe3 C9 P2 117.93(18) . .
C16 Fe3 C9 P2 66.2(3) . .
C12 Fe3 C9 P2 155.34(16) . .
C17 Fe3 C9 P2 -79.3(2) . .
C13 Fe3 C9 P2 -48.16(16) . .
C8 C9 C10 C11 -0.1(2) . .
P2 C9 C10 C11 -179.00(16) . .
Fe3 C9 C10 C11 59.91(15) . .
C8 C9 C10 Fe3 -60.02(13) . .
P2 C9 C10 Fe3 121.09(17) . .
C15 Fe3 C10 C11 -170.7(2) . .
C9 Fe3 C10 C11 -119.13(19) . .
C14 Fe3 C10 C11 159.92(13) . .
C8 Fe3 C10 C11 -80.80(15) . .
C16 Fe3 C10 C11 51.8(3) . .
C12 Fe3 C10 C11 -37.03(14) . .
C17 Fe3 C10 C11 79.07(16) . .
C13 Fe3 C10 C11 119.33(14) . .
C15 Fe3 C10 C9 -51.5(3) . .
C14 Fe3 C10 C9 -80.94(14) . .
C11 Fe3 C10 C9 119.13(19) . .
C8 Fe3 C10 C9 38.33(11) . .
C16 Fe3 C10 C9 170.9(2) . .
C12 Fe3 C10 C9 82.10(13) . .
C17 Fe3 C10 C9 -161.80(12) . .
C13 Fe3 C10 C9 -121.53(12) . .
C9 C10 C11 C12 0.1(2) . .
Fe3 C10 C11 C12 59.48(15) . .
C9 C10 C11 Fe3 -59.37(14) . .
C10 Fe3 C11 C12 -119.79(19) . .
C15 Fe3 C11 C12 49.4(3) . .
C9 Fe3 C11 C12 -81.56(14) . .
C14 Fe3 C11 C12 -166.10(19) . .
C8 Fe3 C11 C12 -37.32(13) . .
C16 Fe3 C11 C12 80.92(15) . .
C17 Fe3 C11 C12 121.73(13) . .
C13 Fe3 C11 C12 163.06(13) . .
C15 Fe3 C11 C10 169.2(2) . .
C9 Fe3 C11 C10 38.23(13) . .
C14 Fe3 C11 C10 -46.3(3) . .
C8 Fe3 C11 C10 82.46(14) . .
C16 Fe3 C11 C10 -159.30(13) . .
C12 Fe3 C11 C10 119.79(19) . .
C17 Fe3 C11 C10 -118.49(14) . .
C13 Fe3 C11 C10 -77.16(16) . .
C10 C11 C12 C8 -0.1(2) . .
Fe3 C11 C12 C8 58.50(14) . .
C10 C11 C12 Fe3 -58.55(15) . .
C9 C8 C12 C11 0.0(2) . .
Fe3 C8 C12 C11 -58.62(15) . .
C9 C8 C12 Fe3 58.60(14) . .
C10 Fe3 C12 C11 37.62(13) . .
C15 Fe3 C12 C11 -162.09(12) . .
C9 Fe3 C12 C11 82.28(14) . .
C14 Fe3 C12 C11 160.9(3) . .
C8 Fe3 C12 C11 120.09(18) . .
C16 Fe3 C12 C11 -118.88(13) . .
C17 Fe3 C12 C11 -75.93(15) . .
C13 Fe3 C12 C11 -39.3(3) . .
C10 Fe3 C12 C8 -82.47(13) . .
C15 Fe3 C12 C8 77.81(14) . .
C9 Fe3 C12 C8 -37.81(12) . .
C14 Fe3 C12 C8 40.8(3) . .
C11 Fe3 C12 C8 -120.09(18) . .
C16 Fe3 C12 C8 121.03(12) . .
C17 Fe3 C12 C8 163.98(12) . .
C13 Fe3 C12 C8 -159.37(19) . .
C10 Fe3 C13 C14 119.85(12) . .
C15 Fe3 C13 C14 -37.75(12) . .
C9 Fe3 C13 C14 78.32(14) . .
C11 Fe3 C13 C14 161.07(12) . .
C8 Fe3 C13 C14 51.0(3) . .
C16 Fe3 C13 C14 -82.16(13) . .
C12 Fe3 C13 C14 -170.75(19) . .
C17 Fe3 C13 C14 -119.58(18) . .
C10 Fe3 C13 C17 -120.57(13) . .
C15 Fe3 C13 C17 81.83(13) . .
C9 Fe3 C13 C17 -162.10(12) . .
C14 Fe3 C13 C17 119.58(18) . .
C11 Fe3 C13 C17 -79.35(15) . .
C8 Fe3 C13 C17 170.6(2) . .
C16 Fe3 C13 C17 37.42(12) . .
C12 Fe3 C13 C17 -51.2(3) . .
C17 C13 C14 C15 -0.5(2) . .
Fe3 C13 C14 C15 58.65(14) . .
C17 C13 C14 Fe3 -59.16(15) . .
C10 Fe3 C14 C13 -76.45(14) . .
C15 Fe3 C14 C13 119.93(17) . .
C9 Fe3 C14 C13 -119.50(13) . .
C11 Fe3 C14 C13 -43.2(3) . .
C8 Fe3 C14 C13 -160.89(12) . .
C16 Fe3 C14 C13 80.96(13) . .
C12 Fe3 C14 C13 167.7(3) . .
C17 Fe3 C14 C13 37.26(13) . .
C10 Fe3 C14 C15 163.62(11) . .
C9 Fe3 C14 C15 120.57(11) . .
C11 Fe3 C14 C15 -163.15(19) . .
C8 Fe3 C14 C15 79.18(13) . .
C16 Fe3 C14 C15 -38.97(11) . .
C12 Fe3 C14 C15 47.8(3) . .
C17 Fe3 C14 C15 -82.67(12) . .
C13 Fe3 C14 C15 -119.93(17) . .
C13 C14 C15 C16 1.1(2) . .
Fe3 C14 C15 C16 60.75(13) . .
C13 C14 C15 P1 172.42(14) . .
Fe3 C14 C15 P1 -127.91(15) . .
C13 C14 C15 Fe3 -59.67(14) . .
C24 P1 C15 C14 174.97(16) . .
C18 P1 C15 C14 -78.32(18) . .
Fe1 P1 C15 C14 48.72(19) . .
C24 P1 C15 C16 -15.7(2) . .
C18 P1 C15 C16 91.05(19) . .
Fe1 P1 C15 C16 -141.91(15) . .
C24 P1 C15 Fe3 82.08(14) . .
C18 P1 C15 Fe3 -171.22(13) . .
Fe1 P1 C15 Fe3 -44.17(16) . .
C10 Fe3 C15 C14 -40.0(3) . .
C9 Fe3 C15 C14 -77.96(13) . .
C11 Fe3 C15 C14 158.8(3) . .
C8 Fe3 C15 C14 -121.62(12) . .
C16 Fe3 C15 C14 117.29(16) . .
C12 Fe3 C15 C14 -164.05(12) . .
C17 Fe3 C15 C14 80.17(12) . .
C13 Fe3 C15 C14 36.97(11) . .
C10 Fe3 C15 C16 -157.3(2) . .
C9 Fe3 C15 C16 164.75(12) . .
C14 Fe3 C15 C16 -117.29(16) . .
C11 Fe3 C15 C16 41.5(3) . .
C8 Fe3 C15 C16 121.09(12) . .
C12 Fe3 C15 C16 78.66(14) . .
C17 Fe3 C15 C16 -37.12(12) . .
C13 Fe3 C15 C16 -80.32(12) . .
C10 Fe3 C15 P1 78.2(3) . .
C9 Fe3 C15 P1 40.26(17) . .
C14 Fe3 C15 P1 118.22(19) . .
C11 Fe3 C15 P1 -83.0(3) . .
C8 Fe3 C15 P1 -3.39(16) . .
C16 Fe3 C15 P1 -124.49(19) . .
C12 Fe3 C15 P1 -45.83(18) . .
C17 Fe3 C15 P1 -161.60(16) . .
C13 Fe3 C15 P1 155.19(16) . .
C14 C15 C16 C17 -1.3(2) . .
P1 C15 C16 C17 -172.08(15) . .
Fe3 C15 C16 C17 59.29(14) . .
C14 C15 C16 Fe3 -60.54(13) . .
P1 C15 C16 Fe3 128.63(16) . .
C10 Fe3 C16 C17 37.4(3) . .
C15 Fe3 C16 C17 -119.80(17) . .
C9 Fe3 C16 C17 -160.5(2) . .
C14 Fe3 C16 C17 -80.77(13) . .
C11 Fe3 C16 C17 75.31(15) . .
C8 Fe3 C16 C17 160.63(12) . .
C12 Fe3 C16 C17 117.84(13) . .
C13 Fe3 C16 C17 -37.18(12) . .
C10 Fe3 C16 C15 157.2(2) . .
C9 Fe3 C16 C15 -40.7(3) . .
C14 Fe3 C16 C15 39.03(11) . .
C11 Fe3 C16 C15 -164.89(12) . .
C8 Fe3 C16 C15 -79.58(13) . .
C12 Fe3 C16 C15 -122.37(12) . .
C17 Fe3 C16 C15 119.80(17) . .
C13 Fe3 C16 C15 82.61(12) . .
C14 C13 C17 C16 -0.3(2) . .
Fe3 C13 C17 C16 -58.93(15) . .
C14 C13 C17 Fe3 58.65(14) . .
C15 C16 C17 C13 1.0(2) . .
Fe3 C16 C17 C13 59.32(15) . .
C15 C16 C17 Fe3 -58.36(14) . .
C10 Fe3 C17 C13 75.72(14) . .
C15 Fe3 C17 C13 -81.91(13) . .
C9 Fe3 C17 C13 43.1(3) . .
C14 Fe3 C17 C13 -37.42(12) . .
C11 Fe3 C17 C13 117.69(13) . .
C8 Fe3 C17 C13 -170.8(2) . .
C16 Fe3 C17 C13 -119.68(17) . .
C12 Fe3 C17 C13 158.38(12) . .
C10 Fe3 C17 C16 -164.60(12) . .
C15 Fe3 C17 C16 37.77(11) . .
C9 Fe3 C17 C16 162.74(18) . .
C14 Fe3 C17 C16 82.26(12) . .
C11 Fe3 C17 C16 -122.63(13) . .
C8 Fe3 C17 C16 -51.1(3) . .
C12 Fe3 C17 C16 -81.94(14) . .
C13 Fe3 C17 C16 119.68(17) . .
C15 P1 C18 C23 114.53(17) . .
C24 P1 C18 C23 -139.42(16) . .
Fe1 P1 C18 C23 -17.48(18) . .
C15 P1 C18 C19 -58.13(17) . .
C24 P1 C18 C19 47.92(18) . .
Fe1 P1 C18 C19 169.86(14) . .
C23 C18 C19 C20 -0.9(3) . .
P1 C18 C19 C20 171.92(18) . .
C18 C19 C20 C21 -0.9(4) . .
C19 C20 C21 C22 1.8(4) . .
C20 C21 C22 C23 -0.8(3) . .
C19 C18 C23 C22 1.9(3) . .
P1 C18 C23 C22 -170.75(16) . .
C21 C22 C23 C18 -1.1(3) . .
C15 P1 C24 C29 140.41(17) . .
C18 P1 C24 C29 39.32(19) . .
Fe1 P1 C24 C29 -85.88(17) . .
C15 P1 C24 C25 -47.81(19) . .
C18 P1 C24 C25 -148.89(17) . .
Fe1 P1 C24 C25 85.90(17) . .
C29 C24 C25 C26 -1.8(3) . .
P1 C24 C25 C26 -173.79(18) . .
C24 C25 C26 C27 1.6(4) . .
C25 C26 C27 C28 -0.2(4) . .
C26 C27 C28 C29 -1.0(4) . .
C27 C28 C29 C24 0.8(4) . .
C25 C24 C29 C28 0.6(3) . .
P1 C24 C29 C28 172.50(19) . .
C9 P2 C30 C31 -114.53(17) . .
C36 P2 C30 C31 141.05(17) . .
Fe2 P2 C30 C31 22.37(19) . .
C9 P2 C30 C35 63.66(18) . .
C36 P2 C30 C35 -40.76(18) . .
Fe2 P2 C30 C35 -159.44(14) . .
C35 C30 C31 C32 -1.9(3) . .
P2 C30 C31 C32 176.28(15) . .
C30 C31 C32 C33 1.0(3) . .
C31 C32 C33 C34 0.5(3) . .
C32 C33 C34 C35 -1.0(3) . .
C33 C34 C35 C30 0.1(3) . .
C31 C30 C35 C34 1.4(3) . .
P2 C30 C35 C34 -176.89(17) . .
C9 P2 C36 C41 21.04(19) . .
C30 P2 C36 C41 125.41(17) . .
Fe2 P2 C36 C41 -105.16(16) . .
C9 P2 C36 C37 -161.40(17) . .
C30 P2 C36 C37 -57.04(18) . .
Fe2 P2 C36 C37 72.40(17) . .
C41 C36 C37 C38 0.7(3) . .
P2 C36 C37 C38 -176.91(18) . .
C36 C37 C38 C39 0.2(4) . .
C37 C38 C39 C40 -0.7(4) . .
C38 C39 C40 C41 0.2(4) . .
C37 C36 C41 C40 -1.2(3) . .
P2 C36 C41 C40 176.42(17) . .
C39 C40 C41 C36 0.7(4) . .
C50 Cl1 C50 Cl1 0.0 2_765 2_765
