#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:21:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179891 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/87/7018788.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_7018788
loop_
_publ_author_name
'Carmichael, Duncan'
'le Goff, Xavier F.'
'Muller, Eric'
'Ricard, Louis'
'Stankevič, Marek'
_publ_section_title
;
 Diastereoselective synthesis and coordination chemistry of enantiopure
 keto-bis-(2-phosphametallocene)s.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5155
_journal_page_last               5162
_journal_paper_doi               10.1039/c2dt11647b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         '2(C45 H52 Fe2 O P2),C H2 Cl2'
_chemical_formula_sum            'C91 H106 Cl2 Fe4 O2 P4'
_chemical_formula_weight         1649.94
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.293(1)
_cell_angle_beta                 101.481(1)
_cell_angle_gamma                105.439(1)
_cell_formula_units_Z            1
_cell_length_a                   9.874(1)
_cell_length_b                   13.415(1)
_cell_length_c                   15.872(1)
_cell_measurement_reflns_used    8836
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1972.4(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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28613
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.8821
_exptl_absorpt_correction_T_min  0.8233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         11516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0366
_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)+(0.0528P)²+1.0754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                9566
_reflns_number_total             11516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11647b.txt
_cod_data_source_block           em182
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7018788
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 0.15147(3) 0.573727(17) 0.296311(15) 0.02279(7) Uani 1 1 d . . .
Fe2 Fe -0.11384(3) 0.096115(17) 0.196737(14) 0.01980(6) Uani 1 1 d . . .
P1 P 0.11480(4) 0.44147(3) 0.38127(3) 0.01939(9) Uani 1 1 d . . .
P2 P -0.02233(5) 0.19355(3) 0.32916(3) 0.02130(9) Uani 1 1 d . . .
O1 O -0.00343(17) 0.35373(10) 0.12847(8) 0.0343(3) Uani 1 1 d . . .
C1 C 0.28577(17) 0.53752(12) 0.40307(10) 0.0206(3) Uani 1 1 d . . .
C2 C 0.35173(18) 0.54544(13) 0.33037(11) 0.0241(3) Uani 1 1 d . . .
C3 C 0.2631(2) 0.47774(13) 0.25546(11) 0.0256(3) Uani 1 1 d . . .
C4 C 0.13060(18) 0.41551(12) 0.27242(10) 0.0211(3) Uani 1 1 d . . .
C5 C 0.01332(19) 0.34194(13) 0.20587(10) 0.0235(3) Uani 1 1 d . . .
C6 C -0.08308(18) 0.25270(12) 0.23642(10) 0.0201(3) Uani 1 1 d . . .
C7 C -0.23012(18) 0.20250(13) 0.19318(11) 0.0228(3) Uani 1 1 d . . .
C8 C -0.29366(18) 0.11735(13) 0.23587(11) 0.0242(3) Uani 1 1 d . . .
C9 C -0.19519(19) 0.10037(13) 0.30885(11) 0.0248(3) Uani 1 1 d . . .
C10 C 0.34748(18) 0.59482(12) 0.49103(10) 0.0214(3) Uani 1 1 d . . .
C11 C 0.25561(19) 0.61606(14) 0.54219(11) 0.0263(3) Uani 1 1 d . . .
H11 H 0.1548 0.5971 0.5185 0.032 Uiso 1 1 calc R . .
C12 C 0.3081(2) 0.66382(15) 0.62615(12) 0.0313(4) Uani 1 1 d . . .
H12 H 0.2435 0.6774 0.6593 0.038 Uiso 1 1 calc R . .
C13 C 0.4552(2) 0.69213(15) 0.66238(12) 0.0314(4) Uani 1 1 d . . .
H13 H 0.4916 0.7258 0.7199 0.038 Uiso 1 1 calc R . .
C14 C 0.5481(2) 0.67084(14) 0.61382(12) 0.0285(4) Uani 1 1 d . . .
H14 H 0.6486 0.6893 0.6384 0.034 Uiso 1 1 calc R . .
C15 C 0.49516(18) 0.62250(13) 0.52907(11) 0.0247(3) Uani 1 1 d . . .
H15 H 0.5602 0.6081 0.4966 0.030 Uiso 1 1 calc R . .
C16 C 0.4994(2) 0.61472(16) 0.33058(13) 0.0343(4) Uani 1 1 d . . .
H16A H 0.5716 0.5781 0.3500 0.052 Uiso 1 1 calc R . .
H16B H 0.5197 0.6785 0.3700 0.052 Uiso 1 1 calc R . .
H16C H 0.5032 0.6327 0.2719 0.052 Uiso 1 1 calc R . .
C17 C 0.3131(3) 0.46713(17) 0.17280(13) 0.0387(5) Uani 1 1 d . . .
H17A H 0.3799 0.4242 0.1794 0.058 Uiso 1 1 calc R . .
H17B H 0.3621 0.5362 0.1597 0.058 Uiso 1 1 calc R . .
H17C H 0.2298 0.4340 0.1254 0.058 Uiso 1 1 calc R . .
C18 C -0.3152(2) 0.23951(15) 0.11800(13) 0.0336(4) Uani 1 1 d . . .
H18A H -0.3716 0.2812 0.1395 0.050 Uiso 1 1 calc R . .
H18B H -0.3802 0.1793 0.0787 0.050 Uiso 1 1 calc R . .
H18C H -0.2489 0.2821 0.0869 0.050 Uiso 1 1 calc R . .
C19 C -0.4486(2) 0.05296(16) 0.20727(14) 0.0353(4) Uani 1 1 d . . .
H19A H -0.5085 0.0836 0.2370 0.053 Uiso 1 1 calc R . .
H19B H -0.4572 -0.0182 0.2216 0.053 Uiso 1 1 calc R . .
H19C H -0.4808 0.0516 0.1446 0.053 Uiso 1 1 calc R . .
C20 C -0.2275(2) 0.02081(16) 0.36853(12) 0.0384(5) Uani 1 1 d . . .
C21 C -0.3504(3) 0.0038(3) 0.40160(16) 0.0716(10) Uani 1 1 d . . .
H21 H -0.4195 0.0403 0.3838 0.086 Uiso 1 1 calc R . .
C22 C -0.3713(4) -0.0696(4) 0.4630(2) 0.109(2) Uani 1 1 d . . .
H22 H -0.4560 -0.0829 0.4853 0.131 Uiso 1 1 calc R . .
C23 C -0.2702(6) -0.1212(3) 0.4901(2) 0.111(2) Uani 1 1 d . . .
H23 H -0.2850 -0.1693 0.5312 0.133 Uiso 1 1 calc R . .
C24 C -0.1505(5) -0.1036(2) 0.45846(18) 0.0896(14) Uani 1 1 d . . .
H24 H -0.0808 -0.1393 0.4774 0.108 Uiso 1 1 calc R . .
C25 C -0.1286(4) -0.03341(18) 0.39833(15) 0.0567(7) Uani 1 1 d . . .
H25 H -0.0433 -0.0219 0.3767 0.068 Uiso 1 1 calc R . .
C26 C -0.0371(2) 0.60190(15) 0.23598(15) 0.0405(5) Uani 1 1 d . . .
C27 C 0.0108(2) 0.65727(15) 0.32027(14) 0.0346(4) Uani 1 1 d . . .
C28 C 0.1510(2) 0.72635(13) 0.32595(13) 0.0306(4) Uani 1 1 d . . .
C29 C 0.1885(3) 0.71340(14) 0.24443(13) 0.0375(5) Uani 1 1 d . . .
C30 C 0.0706(3) 0.63648(15) 0.18843(13) 0.0433(6) Uani 1 1 d . . .
C31 C -0.1832(3) 0.5249(2) 0.2023(2) 0.0650(9) Uani 1 1 d . . .
H31A H -0.2077 0.4803 0.2470 0.097 Uiso 1 1 calc R . .
H31B H -0.1813 0.4818 0.1507 0.097 Uiso 1 1 calc R . .
H31C H -0.2556 0.5624 0.1871 0.097 Uiso 1 1 calc R . .
C32 C -0.0775(3) 0.6496(2) 0.38805(19) 0.0514(6) Uani 1 1 d . . .
H32A H -0.1438 0.6926 0.3760 0.077 Uiso 1 1 calc R . .
H32B H -0.0134 0.6743 0.4453 0.077 Uiso 1 1 calc R . .
H32C H -0.1329 0.5769 0.3870 0.077 Uiso 1 1 calc R . .
C33 C 0.2370(3) 0.80227(16) 0.40249(15) 0.0428(5) Uani 1 1 d . . .
H33A H 0.3395 0.8081 0.4082 0.064 Uiso 1 1 calc R . .
H33B H 0.2070 0.7781 0.4548 0.064 Uiso 1 1 calc R . .
H33C H 0.2209 0.8705 0.3947 0.064 Uiso 1 1 calc R . .
C34 C 0.3236(3) 0.77438(18) 0.22050(19) 0.0566(7) Uani 1 1 d . . .
H34A H 0.3051 0.8332 0.1909 0.085 Uiso 1 1 calc R . .
H34B H 0.3541 0.7293 0.1819 0.085 Uiso 1 1 calc R . .
H34C H 0.3998 0.8006 0.2730 0.085 Uiso 1 1 calc R . .
C35 C 0.0588(4) 0.6033(2) 0.09485(15) 0.0729(11) Uani 1 1 d . . .
H35A H 0.0194 0.5275 0.0830 0.109 Uiso 1 1 calc R . .
H35B H 0.1545 0.6244 0.0816 0.109 Uiso 1 1 calc R . .
H35C H -0.0053 0.6364 0.0587 0.109 Uiso 1 1 calc R . .
C36 C 0.0343(2) 0.01409(16) 0.18776(14) 0.0352(4) Uani 1 1 d . . .
C37 C 0.0405(2) 0.08957(16) 0.12874(14) 0.0357(4) Uani 1 1 d . . .
C38 C -0.0981(3) 0.06667(15) 0.07082(12) 0.0342(4) Uani 1 1 d . . .
C39 C -0.1901(2) -0.02289(14) 0.09570(12) 0.0299(4) Uani 1 1 d . . .
C40 C -0.1074(2) -0.05589(14) 0.16740(12) 0.0309(4) Uani 1 1 d . . .
C41 C 0.1599(3) 0.0062(2) 0.25590(19) 0.0585(7) Uani 1 1 d . . .
H41A H 0.2169 -0.0311 0.2296 0.088 Uiso 1 1 calc R . .
H41B H 0.1242 -0.0317 0.3017 0.088 Uiso 1 1 calc R . .
H41C H 0.2205 0.0763 0.2807 0.088 Uiso 1 1 calc R . .
C42 C 0.1738(3) 0.1740(2) 0.1252(2) 0.0616(8) Uani 1 1 d . . .
H42A H 0.2178 0.2118 0.1831 0.092 Uiso 1 1 calc R . .
H42B H 0.1480 0.2224 0.0852 0.092 Uiso 1 1 calc R . .
H42C H 0.2425 0.1428 0.1049 0.092 Uiso 1 1 calc R . .
C43 C -0.1361(4) 0.12213(19) -0.00545(14) 0.0537(7) Uani 1 1 d . . .
H43A H -0.0986 0.0988 -0.0534 0.080 Uiso 1 1 calc R . .
H43B H -0.0934 0.1973 0.0103 0.080 Uiso 1 1 calc R . .
H43C H -0.2411 0.1067 -0.0232 0.080 Uiso 1 1 calc R . .
C44 C -0.3434(3) -0.07855(19) 0.05259(16) 0.0471(6) Uani 1 1 d . . .
H44A H -0.3887 -0.0298 0.0227 0.071 Uiso 1 1 calc R . .
H44B H -0.3960 -0.1064 0.0963 0.071 Uiso 1 1 calc R . .
H44C H -0.3460 -0.1359 0.0106 0.071 Uiso 1 1 calc R . .
C45 C -0.1578(3) -0.15450(17) 0.20626(16) 0.0510(6) Uani 1 1 d . . .
H45A H -0.1589 -0.2140 0.1670 0.076 Uiso 1 1 calc R . .
H45B H -0.2552 -0.1618 0.2152 0.076 Uiso 1 1 calc R . .
H45C H -0.0922 -0.1522 0.2620 0.076 Uiso 1 1 calc R . .
C46 C 0.5507(7) 0.4725(6) 0.0198(3) 0.0547(13) Uani 0.50 1 d P A 1
H46A H 0.6472 0.4789 0.0078 0.066 Uiso 0.50 1 calc PR A 1
H46B H 0.5568 0.4629 0.0817 0.066 Uiso 0.50 1 calc PR A 1
Cl1 Cl 0.5049(2) 0.58788(14) 0.00067(12) 0.0684(4) Uani 0.50 1 d P . 1
Cl2 Cl 0.4287(2) 0.36391(14) -0.04278(13) 0.0844(6) Uani 0.50 1 d P . 1
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'
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
C26 Fe1 C3 130.56(8) . .
C26 Fe1 C29 67.95(9) . .
C3 Fe1 C29 113.07(8) . .
C26 Fe1 C30 40.28(10) . .
C3 Fe1 C30 106.37(9) . .
C29 Fe1 C30 40.64(8) . .
C26 Fe1 C28 67.65(8) . .
C3 Fe1 C28 145.99(8) . .
C29 Fe1 C28 40.39(8) . .
C30 Fe1 C28 67.92(8) . .
C26 Fe1 C27 40.11(9) . .
C3 Fe1 C27 170.38(8) . .
C29 Fe1 C27 67.80(9) . .
C30 Fe1 C27 67.67(9) . .
C28 Fe1 C27 40.21(8) . .
C26 Fe1 C4 108.72(7) . .
C3 Fe1 C4 40.61(7) . .
C29 Fe1 C4 144.50(8) . .
C30 Fe1 C4 113.29(7) . .
C28 Fe1 C4 173.33(8) . .
C27 Fe1 C4 133.50(8) . .
C26 Fe1 C2 167.43(9) . .
C3 Fe1 C2 40.36(7) . .
C29 Fe1 C2 105.85(8) . .
C30 Fe1 C2 128.06(9) . .
C28 Fe1 C2 115.30(7) . .
C27 Fe1 C2 149.26(7) . .
C4 Fe1 C2 69.52(7) . .
C26 Fe1 C1 152.51(9) . .
C3 Fe1 C1 69.81(7) . .
C29 Fe1 C1 126.01(8) . .
C30 Fe1 C1 164.66(9) . .
C28 Fe1 C1 106.47(7) . .
C27 Fe1 C1 117.98(7) . .
C4 Fe1 C1 74.02(6) . .
C2 Fe1 C1 39.96(6) . .
C26 Fe1 P1 112.86(7) . .
C3 Fe1 P1 76.49(5) . .
C29 Fe1 P1 167.35(6) . .
C30 Fe1 P1 147.07(7) . .
C28 Fe1 P1 127.32(6) . .
C27 Fe1 P1 104.25(6) . .
C4 Fe1 P1 48.05(5) . .
C2 Fe1 P1 75.70(5) . .
C1 Fe1 P1 47.82(5) . .
C37 Fe2 C7 127.45(8) . .
C37 Fe2 C38 40.83(9) . .
C7 Fe2 C38 105.10(7) . .
C37 Fe2 C39 68.24(8) . .
C7 Fe2 C39 114.72(7) . .
C38 Fe2 C39 40.50(8) . .
C37 Fe2 C36 40.17(9) . .
C7 Fe2 C36 166.86(8) . .
C38 Fe2 C36 67.94(8) . .
C39 Fe2 C36 67.82(8) . .
C37 Fe2 C8 164.68(8) . .
C7 Fe2 C8 40.42(7) . .
C38 Fe2 C8 125.91(8) . .
C39 Fe2 C8 106.28(7) . .
C36 Fe2 C8 152.66(8) . .
C37 Fe2 C6 106.86(7) . .
C7 Fe2 C6 40.64(6) . .
C38 Fe2 C6 113.94(7) . .
C39 Fe2 C6 146.78(7) . .
C36 Fe2 C6 130.55(8) . .
C8 Fe2 C6 69.40(7) . .
C37 Fe2 C40 67.57(8) . .
C7 Fe2 C40 149.21(7) . .
C38 Fe2 C40 67.67(8) . .
C39 Fe2 C40 40.20(7) . .
C36 Fe2 C40 40.07(8) . .
C8 Fe2 C40 118.17(8) . .
C6 Fe2 C40 170.13(7) . .
C37 Fe2 C9 154.75(8) . .
C7 Fe2 C9 69.92(7) . .
C38 Fe2 C9 162.51(8) . .
C39 Fe2 C9 125.09(7) . .
C36 Fe2 C9 120.07(8) . .
C8 Fe2 C9 40.02(7) . .
C6 Fe2 C9 73.80(7) . .
C40 Fe2 C9 107.57(7) . .
C37 Fe2 P2 113.42(6) . .
C7 Fe2 P2 76.62(5) . .
C38 Fe2 P2 149.06(6) . .
C39 Fe2 P2 165.18(6) . .
C36 Fe2 P2 103.45(6) . .
C8 Fe2 P2 75.71(5) . .
C6 Fe2 P2 47.96(4) . .
C40 Fe2 P2 125.60(6) . .
C9 Fe2 P2 47.71(5) . .
C1 P1 C4 89.57(8) . .
C1 P1 Fe1 60.63(5) . .
C4 P1 Fe1 60.00(5) . .
C9 P2 C6 89.32(8) . .
C9 P2 Fe2 60.47(6) . .
C6 P2 Fe2 59.92(5) . .
C2 C1 C10 127.19(15) . .
C2 C1 P1 112.87(12) . .
C10 C1 P1 119.85(12) . .
C2 C1 Fe1 69.44(9) . .
C10 C1 Fe1 129.90(11) . .
P1 C1 Fe1 71.56(6) . .
C3 C2 C1 112.67(15) . .
C3 C2 C16 122.19(16) . .
C1 C2 C16 125.13(15) . .
C3 C2 Fe1 68.84(10) . .
C1 C2 Fe1 70.61(9) . .
C16 C2 Fe1 129.70(13) . .
C2 C3 C4 111.92(15) . .
C2 C3 C17 122.46(16) . .
C4 C3 C17 125.32(16) . .
C2 C3 Fe1 70.79(10) . .
C4 C3 Fe1 70.58(10) . .
C17 C3 Fe1 131.21(14) . .
C3 C4 C5 124.28(15) . .
C3 C4 P1 112.92(12) . .
C5 C4 P1 122.69(13) . .
C3 C4 Fe1 68.80(9) . .
C5 C4 Fe1 124.26(11) . .
P1 C4 Fe1 71.94(6) . .
O1 C5 C4 121.60(16) . .
O1 C5 C6 121.04(15) . .
C4 C5 C6 117.36(14) . .
C7 C6 C5 124.24(14) . .
C7 C6 P2 113.26(12) . .
C5 C6 P2 122.44(12) . .
C7 C6 Fe2 68.60(9) . .
C5 C6 Fe2 125.37(11) . .
P2 C6 Fe2 72.12(6) . .
C8 C7 C6 111.55(14) . .
C8 C7 C18 122.53(16) . .
C6 C7 C18 125.62(16) . .
C8 C7 Fe2 70.64(9) . .
C6 C7 Fe2 70.76(9) . .
C18 C7 Fe2 131.01(13) . .
C7 C8 C9 112.86(14) . .
C7 C8 C19 123.43(16) . .
C9 C8 C19 123.72(17) . .
C7 C8 Fe2 68.94(9) . .
C9 C8 Fe2 70.79(10) . .
C19 C8 Fe2 128.90(12) . .
C8 C9 C20 126.61(16) . .
C8 C9 P2 112.97(13) . .
C20 C9 P2 120.28(14) . .
C8 C9 Fe2 69.18(10) . .
C20 C9 Fe2 130.76(14) . .
P2 C9 Fe2 71.82(6) . .
C15 C10 C11 117.29(15) . .
C15 C10 C1 122.71(15) . .
C11 C10 C1 119.81(15) . .
C12 C11 C10 121.60(17) . .
C11 C12 C13 120.29(18) . .
C14 C13 C12 119.34(17) . .
C13 C14 C15 120.42(17) . .
C14 C15 C10 121.04(17) . .
C21 C20 C25 118.0(2) . .
C21 C20 C9 121.4(3) . .
C25 C20 C9 120.4(2) . .
C20 C21 C22 118.8(4) . .
C23 C22 C21 120.8(4) . .
C24 C23 C22 120.2(3) . .
C23 C24 C25 120.1(4) . .
C24 C25 C20 122.2(3) . .
C27 C26 C30 108.72(18) . .
C27 C26 C31 124.6(3) . .
C30 C26 C31 126.5(2) . .
C27 C26 Fe1 70.73(11) . .
C30 C26 Fe1 70.08(12) . .
C31 C26 Fe1 128.32(15) . .
C26 C27 C28 107.9(2) . .
C26 C27 C32 125.1(2) . .
C28 C27 C32 126.8(2) . .
C26 C27 Fe1 69.16(12) . .
C28 C27 Fe1 69.80(11) . .
C32 C27 Fe1 130.30(14) . .
C27 C28 C29 107.89(18) . .
C27 C28 C33 125.1(2) . .
C29 C28 C33 126.9(2) . .
C27 C28 Fe1 69.98(10) . .
C29 C28 Fe1 69.32(10) . .
C33 C28 Fe1 128.89(14) . .
C28 C29 C30 107.8(2) . .
C28 C29 C34 125.8(2) . .
C30 C29 C34 126.3(2) . .
C28 C29 Fe1 70.30(10) . .
C30 C29 Fe1 69.70(10) . .
C34 C29 Fe1 128.23(17) . .
C26 C30 C29 107.68(19) . .
C26 C30 C35 125.9(2) . .
C29 C30 C35 126.3(3) . .
C26 C30 Fe1 69.64(11) . .
C29 C30 Fe1 69.66(11) . .
C35 C30 Fe1 129.01(17) . .
C37 C36 C40 108.20(18) . .
C37 C36 C41 125.1(2) . .
C40 C36 C41 126.6(2) . .
C37 C36 Fe2 69.16(11) . .
C40 C36 Fe2 70.50(10) . .
C41 C36 Fe2 129.13(16) . .
C36 C37 C38 108.16(18) . .
C36 C37 C42 124.9(2) . .
C38 C37 C42 126.9(2) . .
C36 C37 Fe2 70.67(11) . .
C38 C37 Fe2 69.86(11) . .
C42 C37 Fe2 128.23(15) . .
C39 C38 C37 107.66(17) . .
C39 C38 C43 126.3(2) . .
C37 C38 C43 125.9(2) . .
C39 C38 Fe2 70.05(10) . .
C37 C38 Fe2 69.31(11) . .
C43 C38 Fe2 129.20(14) . .
C40 C39 C38 107.85(18) . .
C40 C39 C44 124.60(19) . .
C38 C39 C44 127.46(19) . .
C40 C39 Fe2 70.60(10) . .
C38 C39 Fe2 69.45(10) . .
C44 C39 Fe2 128.25(14) . .
C36 C40 C39 108.12(17) . .
C36 C40 C45 126.5(2) . .
C39 C40 C45 125.0(2) . .
C36 C40 Fe2 69.43(10) . .
C39 C40 Fe2 69.19(9) . .
C45 C40 Fe2 132.59(15) . .
Cl2 C46 Cl1 113.1(3) . .
C46 Cl1 Cl2 154.5(4) 2_665 2_665
C46 Cl1 C46 56.4(5) 2_665 .
Cl2 Cl1 C46 103.0(3) 2_665 .
C46 Cl1 Cl1 38.7(4) 2_665 2_665
Cl2 Cl1 Cl1 119.9(2) 2_665 2_665
C46 Cl1 Cl1 17.7(2) . 2_665
Cl1 Cl2 C46 12.3(2) 2_665 .
Cl1 Cl2 C46 52.4(2) 2_665 2_665
C46 Cl2 C46 42.5(3) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C26 2.057(2) .
Fe1 C3 2.0583(18) .
Fe1 C29 2.0628(18) .
Fe1 C30 2.0633(19) .
Fe1 C28 2.0758(17) .
Fe1 C27 2.078(2) .
Fe1 C4 2.0820(15) .
Fe1 C2 2.0842(18) .
Fe1 C1 2.0997(16) .
Fe1 P1 2.2857(5) .
Fe2 C37 2.052(2) .
Fe2 C7 2.0529(16) .
Fe2 C38 2.0591(18) .
Fe2 C39 2.0671(16) .
Fe2 C36 2.0716(18) .
Fe2 C8 2.0754(17) .
Fe2 C6 2.0817(15) .
Fe2 C40 2.0858(17) .
Fe2 C9 2.0968(17) .
Fe2 P2 2.2895(5) .
P1 C1 1.7854(17) .
P1 C4 1.7881(16) .
P2 C9 1.7828(17) .
P2 C6 1.7866(16) .
O1 C5 1.232(2) .
C1 C2 1.430(2) .
C1 C10 1.483(2) .
C2 C3 1.429(2) .
C2 C16 1.506(2) .
C3 C4 1.437(2) .
C3 C17 1.503(3) .
C4 C5 1.488(2) .
C5 C6 1.489(2) .
C6 C7 1.436(2) .
C7 C8 1.426(2) .
C7 C18 1.505(2) .
C8 C9 1.428(2) .
C8 C19 1.506(2) .
C9 C20 1.481(3) .
C10 C15 1.402(2) .
C10 C11 1.403(2) .
C11 C12 1.380(2) .
C12 C13 1.390(3) .
C13 C14 1.383(3) .
C14 C15 1.394(2) .
C20 C21 1.386(4) .
C20 C25 1.393(4) .
C21 C22 1.429(5) .
C22 C23 1.375(7) .
C23 C24 1.344(7) .
C24 C25 1.386(3) .
C26 C27 1.418(3) .
C26 C30 1.419(4) .
C26 C31 1.507(3) .
C27 C28 1.428(3) .
C27 C32 1.506(3) .
C28 C29 1.429(3) .
C28 C33 1.490(3) .
C29 C30 1.433(3) .
C29 C34 1.500(3) .
C30 C35 1.498(3) .
C36 C37 1.416(3) .
C36 C40 1.424(3) .
C36 C41 1.506(3) .
C37 C38 1.434(3) .
C37 C42 1.504(3) .
C38 C39 1.428(3) .
C38 C43 1.493(3) .
C39 C40 1.427(3) .
C39 C44 1.499(3) .
C40 C45 1.498(3) .
C46 Cl2 1.728(7) .
C46 Cl1 1.750(7) .
Cl1 C46 0.852(6) 2_665
Cl1 Cl2 0.919(2) 2_665
Cl1 Cl1 2.333(4) 2_665
Cl2 Cl1 0.919(2) 2_665
Cl2 C46 2.152(7) 2_665
