#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:16:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178892 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/21/4112136.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_4112136
loop_
_publ_author_name
'Olga García Mancheño'
'Ramón Gómez Arrayás'
'Juan C. Carretero'
_publ_section_title
;
 Chiral Copper Complexes of Phosphino Sulfenyl Ferrocenes as Efficient
 Catalysts for Enantioselective Formal Aza Diels-Alder Reactions of
 N-Sulfonyl Imines
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              456
_journal_page_last               457
_journal_paper_doi               10.1021/ja038494y
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C53.33 H55.33 Cl4 Cu2 Fe2 P2 S2'
_chemical_formula_weight         1202.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   17.7079(2)
_cell_length_b                   17.7079(2)
_cell_length_c                   15.0264(2)
_cell_measurement_temperature    297(2)
_cell_volume                     4080.56(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24724
_diffrn_reflns_theta_full        70.62
_diffrn_reflns_theta_max         70.62
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    8.413
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      0
_exptl_crystal_description       prisma
_exptl_crystal_F_000             1846
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(4)
_refine_ls_extinction_coef       0.00233(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0360
_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)+(0.0640P)²+0.1543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                4855
_reflns_number_total             5090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja038494ysi20030912_010007.cif
_cod_data_source_block           og3_m
_cod_database_code               4112136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
C1 C -0.02229(19) 0.22310(18) 0.0673(2) 0.0322(6) Uani 1 1 d .
C2 C -0.01889(17) 0.29915(18) 0.02845(17) 0.0271(5) Uani 1 1 d .
C3 C -0.0517(2) 0.2760(2) -0.06081(19) 0.0407(7) Uani 1 1 d .
H3 H -0.0589 0.3141 -0.1030 0.049 Uiso 1 1 calc R
C4 C -0.0724(2) 0.1896(2) -0.0774(2) 0.0503(9) Uani 1 1 d .
H4 H -0.0967 0.1574 -0.1328 0.060 Uiso 1 1 calc R
C5 C -0.0550(2) 0.1559(2) 0.0008(2) 0.0464(8) Uani 1 1 d .
H5 H -0.0644 0.0969 0.0083 0.056 Uiso 1 1 calc R
C6 C -0.2714(3) 0.1277(7) -0.0040(4) 0.129(4) Uani 1 1 d .
H6 H -0.2956 0.1027 -0.0624 0.155 Uiso 1 1 calc R
C7 C -0.2476(3) 0.2138(5) 0.0256(4) 0.0881(18) Uani 1 1 d .
H7 H -0.2526 0.2584 -0.0082 0.106 Uiso 1 1 calc R
C8 C -0.2187(2) 0.2205(3) 0.1114(3) 0.0511(9) Uani 1 1 d .
H8 H -0.1973 0.2726 0.1488 0.061 Uiso 1 1 calc R
C9 C -0.2222(3) 0.1446(3) 0.1365(3) 0.0596(10) Uani 1 1 d .
H9 H -0.2045 0.1337 0.1947 0.072 Uiso 1 1 calc R
C10 C -0.2545(3) 0.0852(3) 0.0656(4) 0.090(2) Uani 1 1 d .
H10 H -0.2652 0.0253 0.0654 0.108 Uiso 1 1 calc R
C11 C 0.12775(18) 0.47136(18) 0.04837(18) 0.0285(5) Uani 1 1 d .
C12 C 0.1564(2) 0.4637(3) -0.0352(2) 0.0494(8) Uani 1 1 d .
H12 H 0.1186 0.4191 -0.0729 0.059 Uiso 1 1 calc R
C13 C 0.2406(3) 0.5217(3) -0.0634(3) 0.0660(12) Uani 1 1 d .
H13 H 0.2588 0.5160 -0.1198 0.079 Uiso 1 1 calc R
C14 C 0.2976(2) 0.5879(3) -0.0077(3) 0.0630(11) Uani 1 1 d .
H14 H 0.3544 0.6262 -0.0260 0.076 Uiso 1 1 calc R
C15 C 0.2699(3) 0.5968(2) 0.0748(3) 0.0531(9) Uani 1 1 d .
H15 H 0.3078 0.6417 0.1122 0.064 Uiso 1 1 calc R
C16 C 0.1858(2) 0.5391(2) 0.1028(2) 0.0408(7) Uani 1 1 d .
H16 H 0.1678 0.5459 0.1589 0.049 Uiso 1 1 calc R
C17 C -0.04502(18) 0.44508(19) 0.04890(19) 0.0297(6) Uani 1 1 d .
C18 C -0.0364(2) 0.4755(3) -0.0384(2) 0.0441(8) Uani 1 1 d .
H18 H 0.0055 0.4753 -0.0756 0.053 Uiso 1 1 calc R
C19 C -0.0894(3) 0.5060(3) -0.0700(3) 0.0627(12) Uani 1 1 d .
H19 H -0.0834 0.5260 -0.1282 0.075 Uiso 1 1 calc R
C20 C -0.1520(3) 0.5064(3) -0.0141(3) 0.0655(12) Uani 1 1 d .
H20 H -0.1890 0.5253 -0.0354 0.079 Uiso 1 1 calc R
C21 C -0.1587(3) 0.4791(3) 0.0718(3) 0.0544(10) Uani 1 1 d .
H21 H -0.1995 0.4811 0.1093 0.065 Uiso 1 1 calc R
C22 C -0.1060(2) 0.4485(2) 0.1041(2) 0.0389(7) Uani 1 1 d .
H22 H -0.1113 0.4301 0.1629 0.047 Uiso 1 1 calc R
C23 C 0.1107(3) 0.2255(3) 0.1756(3) 0.0582(10) Uani 1 1 d .
C24 C 0.1313(4) 0.2228(5) 0.2739(4) 0.0938(19) Uani 1 1 d .
H24A H 0.0888 0.1679 0.2990 0.141 Uiso 1 1 calc R
H24B H 0.1296 0.2694 0.3049 0.141 Uiso 1 1 calc R
H24C H 0.1883 0.2294 0.2795 0.141 Uiso 1 1 calc R
C25 C 0.1065(5) 0.1489(5) 0.1271(5) 0.110(3) Uani 1 1 d .
H25A H 0.1581 0.1460 0.1396 0.166 Uiso 1 1 calc R
H25B H 0.1024 0.1559 0.0642 0.166 Uiso 1 1 calc R
H25C H 0.0561 0.0961 0.1466 0.166 Uiso 1 1 calc R
C26 C 0.1749(3) 0.3128(5) 0.1360(4) 0.100(2) Uani 1 1 d .
H26A H 0.1608 0.3559 0.1555 0.150 Uiso 1 1 calc R
H26B H 0.1718 0.3089 0.0723 0.150 Uiso 1 1 calc R
H26C H 0.2328 0.3290 0.1551 0.150 Uiso 1 1 calc R
C27 C 0.4017(10) 0.4481(6) 0.9995(11) 0.157(8) Uani 0.660(17) 1 d P
H27 H 0.4320 0.5111 1.0107 0.17(5) Uiso 0.660(17) 1 calc PR
Cl1 Cl 0.11275(4) 0.42859(5) 0.34209(4) 0.03753(18) Uani 1 1 d .
Cl2 Cl 0.3672(3) 0.4150(2) 0.9160(2) 0.1672(11) Uani 1 1 d .
Cu1 Cu 0.00901(3) 0.35626(3) 0.23137(3) 0.03591(14) Uani 1 1 d .
Fe1 Fe -0.14292(3) 0.19464(3) 0.02824(3) 0.03364(14) Uani 1 1 d .
P1 P 0.01852(4) 0.39796(4) 0.09140(4) 0.02319(15) Uani 1 1 d .
S1 S 0.00036(5) 0.21349(5) 0.17897(5) 0.03758(18) 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 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
C5 C1 C2 107.7(3) . .
C5 C1 S1 127.1(2) . .
C2 C1 S1 125.0(2) . .
C5 C1 Fe1 69.70(19) . .
C2 C1 Fe1 70.16(16) . .
S1 C1 Fe1 121.21(15) . .
C3 C2 C1 106.8(3) . .
C3 C2 P1 131.9(2) . .
C1 C2 P1 121.3(2) . .
C3 C2 Fe1 69.07(17) . .
C1 C2 Fe1 68.34(16) . .
P1 C2 Fe1 125.97(13) . .
C4 C3 C2 108.9(3) . .
C4 C3 Fe1 70.33(19) . .
C2 C3 Fe1 69.70(16) . .
C3 C4 C5 108.5(3) . .
C3 C4 Fe1 69.42(18) . .
C5 C4 Fe1 69.03(19) . .
C4 C5 C1 108.0(3) . .
C4 C5 Fe1 70.3(2) . .
C1 C5 Fe1 68.84(17) . .
C10 C6 C7 108.1(4) . .
C10 C6 Fe1 70.1(3) . .
C7 C6 Fe1 69.9(3) . .
C8 C7 C6 106.4(6) . .
C8 C7 Fe1 70.5(2) . .
C6 C7 Fe1 68.8(3) . .
C9 C8 C7 110.1(5) . .
C9 C8 Fe1 70.2(2) . .
C7 C8 Fe1 70.4(3) . .
C8 C9 C10 109.2(5) . .
C8 C9 Fe1 70.7(2) . .
C10 C9 Fe1 69.7(2) . .
C9 C10 C6 106.2(5) . .
C9 C10 Fe1 70.0(2) . .
C6 C10 Fe1 69.5(3) . .
C12 C11 C16 117.9(3) . .
C12 C11 P1 124.1(2) . .
C16 C11 P1 118.0(2) . .
C11 C12 C13 121.0(4) . .
C14 C13 C12 120.1(4) . .
C15 C14 C13 119.6(3) . .
C14 C15 C16 120.3(4) . .
C15 C16 C11 121.1(3) . .
C22 C17 C18 118.9(3) . .
C22 C17 P1 118.9(2) . .
C18 C17 P1 122.2(2) . .
C19 C18 C17 120.6(3) . .
C18 C19 C20 119.6(3) . .
C21 C20 C19 119.8(3) . .
C20 C21 C22 121.0(3) . .
C21 C22 C17 120.1(3) . .
C25 C23 C26 113.8(5) . .
C25 C23 C24 110.2(4) . .
C26 C23 C24 110.1(5) . .
C25 C23 S1 109.5(4) . .
C26 C23 S1 109.7(3) . .
C24 C23 S1 102.9(3) . .
Cl2 C27 C27 91.5(11) . 4_557
Cl2 C27 Cl2 116.8(6) . 4_557
C27 C27 Cl2 43.6(11) 4_557 4_557
Cu1 Cl1 Cu1 81.94(3) . 6
C27 Cl2 C27 44.9(9) . 4_557
P1 Cu1 Cl1 126.09(3) . .
P1 Cu1 Cl1 124.87(3) . 6
Cl1 Cu1 Cl1 95.31(3) . 6
P1 Cu1 S1 89.67(3) . .
Cl1 Cu1 S1 113.64(3) . .
Cl1 Cu1 S1 106.63(3) 6 .
C1 Fe1 C6 162.0(3) . .
C1 Fe1 C5 41.46(13) . .
C6 Fe1 C5 125.3(3) . .
C1 Fe1 C10 124.0(2) . .
C6 Fe1 C10 40.4(3) . .
C5 Fe1 C10 106.1(2) . .
C1 Fe1 C3 69.44(13) . .
C6 Fe1 C3 121.2(2) . .
C5 Fe1 C3 68.62(14) . .
C10 Fe1 C3 154.6(2) . .
C1 Fe1 C9 106.79(16) . .
C6 Fe1 C9 67.0(2) . .
C5 Fe1 C9 119.48(17) . .
C10 Fe1 C9 40.3(2) . .
C3 Fe1 C9 164.05(16) . .
C1 Fe1 C7 153.8(2) . .
C6 Fe1 C7 41.2(3) . .
C5 Fe1 C7 164.3(2) . .
C10 Fe1 C7 68.6(3) . .
C3 Fe1 C7 109.5(2) . .
C9 Fe1 C7 66.6(2) . .
C1 Fe1 C2 41.50(11) . .
C6 Fe1 C2 155.8(3) . .
C5 Fe1 C2 69.42(12) . .
C10 Fe1 C2 162.3(2) . .
C3 Fe1 C2 41.23(11) . .
C9 Fe1 C2 125.89(15) . .
C7 Fe1 C2 120.2(2) . .
C1 Fe1 C8 119.78(14) . .
C6 Fe1 C8 66.9(2) . .
C5 Fe1 C8 153.88(16) . .
C10 Fe1 C8 67.15(19) . .
C3 Fe1 C8 128.30(15) . .
C9 Fe1 C8 39.08(18) . .
C7 Fe1 C8 39.1(2) . .
C2 Fe1 C8 108.93(13) . .
C1 Fe1 C4 69.16(13) . .
C6 Fe1 C4 108.63(19) . .
C5 Fe1 C4 40.71(16) . .
C10 Fe1 C4 119.65(18) . .
C3 Fe1 C4 40.25(14) . .
C9 Fe1 C4 154.34(18) . .
C7 Fe1 C4 128.0(2) . .
C2 Fe1 C4 68.79(12) . .
C8 Fe1 C4 164.82(17) . .
C2 P1 C17 104.49(13) . .
C2 P1 C11 104.48(12) . .
C17 P1 C11 103.13(13) . .
C2 P1 Cu1 104.26(9) . .
C17 P1 Cu1 121.78(9) . .
C11 P1 Cu1 116.87(9) . .
C1 S1 C23 103.99(17) . .
C1 S1 Cu1 95.82(9) . .
C23 S1 Cu1 110.67(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.435(4) .
C1 C2 1.441(4) .
C1 S1 1.753(3) .
C1 Fe1 2.021(3) .
C2 C3 1.437(4) .
C2 P1 1.799(3) .
C2 Fe1 2.046(3) .
C3 C4 1.406(5) .
C3 Fe1 2.037(3) .
C4 C5 1.420(5) .
C4 Fe1 2.049(3) .
C5 Fe1 2.033(4) .
C6 C10 1.405(11) .
C6 C7 1.435(12) .
C6 Fe1 2.029(4) .
C7 C8 1.370(7) .
C7 Fe1 2.044(5) .
C8 C9 1.366(6) .
C8 Fe1 2.046(4) .
C9 C10 1.403(7) .
C9 Fe1 2.039(4) .
C10 Fe1 2.036(4) .
C11 C12 1.386(4) .
C11 C16 1.389(4) .
C11 P1 1.826(3) .
C12 C13 1.388(5) .
C13 C14 1.382(7) .
C14 C15 1.371(7) .
C15 C16 1.385(5) .
C17 C22 1.386(4) .
C17 C18 1.398(4) .
C17 P1 1.819(3) .
C18 C19 1.379(5) .
C19 C20 1.394(6) .
C20 C21 1.364(6) .
C21 C22 1.381(5) .
C23 C25 1.508(7) .
C23 C26 1.509(8) .
C23 C24 1.527(6) .
C23 S1 1.859(4) .
C27 Cl2 1.391(16) .
C27 C27 1.42(3) 4_557
C27 Cl2 2.014(17) 4_557
Cl1 Cu1 2.3303(7) .
Cl1 Cu1 2.3621(8) 6
Cl2 C27 2.014(18) 4_557
Cu1 P1 2.2075(7) .
Cu1 Cl1 2.3621(8) 6
Cu1 S1 2.5785(9) .
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
C5 C1 C2 C3 1.3(3) . .
S1 C1 C2 C3 -173.4(2) . .
Fe1 C1 C2 C3 -58.5(2) . .
C5 C1 C2 P1 179.7(2) . .
S1 C1 C2 P1 5.1(4) . .
Fe1 C1 C2 P1 119.88(19) . .
C5 C1 C2 Fe1 59.8(2) . .
S1 C1 C2 Fe1 -114.8(2) . .
C1 C2 C3 C4 -1.5(3) . .
P1 C2 C3 C4 -179.7(2) . .
Fe1 C2 C3 C4 -59.6(2) . .
C1 C2 C3 Fe1 58.09(19) . .
P1 C2 C3 Fe1 -120.1(2) . .
C2 C3 C4 C5 1.2(4) . .
Fe1 C3 C4 C5 -58.1(2) . .
C2 C3 C4 Fe1 59.2(2) . .
C3 C4 C5 C1 -0.4(4) . .
Fe1 C4 C5 C1 -58.7(2) . .
C3 C4 C5 Fe1 58.3(2) . .
C2 C1 C5 C4 -0.6(4) . .
S1 C1 C5 C4 173.9(2) . .
Fe1 C1 C5 C4 59.5(3) . .
C2 C1 C5 Fe1 -60.14(19) . .
S1 C1 C5 Fe1 114.4(2) . .
C10 C6 C7 C8 -0.9(5) . .
Fe1 C6 C7 C8 -60.9(3) . .
C10 C6 C7 Fe1 59.9(4) . .
C6 C7 C8 C9 0.7(5) . .
Fe1 C7 C8 C9 -59.1(3) . .
C6 C7 C8 Fe1 59.8(3) . .
C7 C8 C9 C10 -0.1(4) . .
Fe1 C8 C9 C10 -59.3(3) . .
C7 C8 C9 Fe1 59.2(3) . .
C8 C9 C10 C6 -0.5(5) . .
Fe1 C9 C10 C6 -60.4(3) . .
C8 C9 C10 Fe1 59.9(3) . .
C7 C6 C10 C9 0.8(5) . .
Fe1 C6 C10 C9 60.7(3) . .
C7 C6 C10 Fe1 -59.8(3) . .
C16 C11 C12 C13 0.4(6) . .
P1 C11 C12 C13 -179.6(3) . .
C11 C12 C13 C14 0.5(7) . .
C12 C13 C14 C15 -1.1(7) . .
C13 C14 C15 C16 0.9(7) . .
C14 C15 C16 C11 0.0(6) . .
C12 C11 C16 C15 -0.6(5) . .
P1 C11 C16 C15 179.4(3) . .
C22 C17 C18 C19 -2.0(6) . .
P1 C17 C18 C19 176.0(4) . .
C17 C18 C19 C20 0.1(7) . .
C18 C19 C20 C21 1.8(8) . .
C19 C20 C21 C22 -1.8(8) . .
C20 C21 C22 C17 -0.1(6) . .
C18 C17 C22 C21 1.9(5) . .
P1 C17 C22 C21 -176.1(3) . .
Cl2 C27 Cl2 C27 -37.0(10) 4_557 4_557
Cu1 Cl1 Cu1 P1 158.66(3) 6 .
Cu1 Cl1 Cu1 Cl1 17.55(4) 6 6
Cu1 Cl1 Cu1 S1 -93.21(3) 6 .
C5 C1 Fe1 C6 48.8(6) . .
C2 C1 Fe1 C6 167.4(6) . .
S1 C1 Fe1 C6 -73.0(6) . .
C2 C1 Fe1 C5 118.6(2) . .
S1 C1 Fe1 C5 -121.8(3) . .
C5 C1 Fe1 C10 75.0(3) . .
C2 C1 Fe1 C10 -166.4(2) . .
S1 C1 Fe1 C10 -46.8(3) . .
C5 C1 Fe1 C3 -80.6(2) . .
C2 C1 Fe1 C3 37.98(16) . .
S1 C1 Fe1 C3 157.6(2) . .
C5 C1 Fe1 C9 115.8(2) . .
C2 C1 Fe1 C9 -125.66(19) . .
S1 C1 Fe1 C9 -6.0(2) . .
C5 C1 Fe1 C7 -173.2(4) . .
C2 C1 Fe1 C7 -54.6(5) . .
S1 C1 Fe1 C7 65.0(5) . .
C5 C1 Fe1 C2 -118.6(2) . .
S1 C1 Fe1 C2 119.6(2) . .
C5 C1 Fe1 C8 156.2(2) . .
C2 C1 Fe1 C8 -85.3(2) . .
S1 C1 Fe1 C8 34.4(2) . .
C5 C1 Fe1 C4 -37.4(2) . .
C2 C1 Fe1 C4 81.14(19) . .
S1 C1 Fe1 C4 -159.2(2) . .
C10 C6 Fe1 C1 34.4(8) . .
C7 C6 Fe1 C1 153.3(5) . .
C10 C6 Fe1 C5 72.0(4) . .
C7 C6 Fe1 C5 -169.0(3) . .
C7 C6 Fe1 C10 118.9(5) . .
C10 C6 Fe1 C3 156.7(3) . .
C7 C6 Fe1 C3 -84.4(4) . .
C10 C6 Fe1 C9 -38.7(3) . .
C7 C6 Fe1 C9 80.2(3) . .
C10 C6 Fe1 C7 -118.9(5) . .
C10 C6 Fe1 C2 -166.3(3) . .
C7 C6 Fe1 C2 -47.3(6) . .
C10 C6 Fe1 C8 -81.4(3) . .
C7 C6 Fe1 C8 37.6(3) . .
C10 C6 Fe1 C4 114.2(3) . .
C7 C6 Fe1 C4 -126.9(3) . .
C4 C5 Fe1 C1 -119.4(3) . .
C4 C5 Fe1 C6 77.1(4) . .
C1 C5 Fe1 C6 -163.5(3) . .
C4 C5 Fe1 C10 117.0(3) . .
C1 C5 Fe1 C10 -123.5(3) . .
C4 C5 Fe1 C3 -36.7(2) . .
C1 C5 Fe1 C3 82.7(2) . .
C4 C5 Fe1 C9 158.5(2) . .
C1 C5 Fe1 C9 -82.0(2) . .
C4 C5 Fe1 C7 49.4(8) . .
C1 C5 Fe1 C7 168.8(7) . .
C4 C5 Fe1 C2 -81.0(2) . .
C1 C5 Fe1 C2 38.44(17) . .
C4 C5 Fe1 C8 -172.2(3) . .
C1 C5 Fe1 C8 -52.8(4) . .
C1 C5 Fe1 C4 119.4(3) . .
C9 C10 Fe1 C1 75.1(4) . .
C6 C10 Fe1 C1 -167.9(4) . .
C9 C10 Fe1 C6 -117.0(5) . .
C9 C10 Fe1 C5 116.9(3) . .
C6 C10 Fe1 C5 -126.1(4) . .
C9 C10 Fe1 C3 -169.2(4) . .
C6 C10 Fe1 C3 -52.3(7) . .
C6 C10 Fe1 C9 117.0(5) . .
C9 C10 Fe1 C7 -78.7(3) . .
C6 C10 Fe1 C7 38.3(4) . .
C9 C10 Fe1 C2 44.3(8) . .
C6 C10 Fe1 C2 161.3(6) . .
C9 C10 Fe1 C8 -36.3(3) . .
C6 C10 Fe1 C8 80.7(4) . .
C9 C10 Fe1 C4 158.8(3) . .
C6 C10 Fe1 C4 -84.2(4) . .
C4 C3 Fe1 C1 81.7(2) . .
C2 C3 Fe1 C1 -38.22(16) . .
C4 C3 Fe1 C6 -82.2(4) . .
C2 C3 Fe1 C6 158.0(4) . .
C4 C3 Fe1 C5 37.1(2) . .
C2 C3 Fe1 C5 -82.77(19) . .
C4 C3 Fe1 C10 -45.3(6) . .
C2 C3 Fe1 C10 -165.2(5) . .
C4 C3 Fe1 C9 160.7(6) . .
C2 C3 Fe1 C9 40.8(7) . .
C4 C3 Fe1 C7 -126.3(3) . .
C2 C3 Fe1 C7 113.8(3) . .
C4 C3 Fe1 C2 119.9(3) . .
C4 C3 Fe1 C8 -166.0(2) . .
C2 C3 Fe1 C8 74.1(2) . .
C2 C3 Fe1 C4 -119.9(3) . .
C8 C9 Fe1 C1 116.8(2) . .
C10 C9 Fe1 C1 -123.1(4) . .
C8 C9 Fe1 C6 -81.1(4) . .
C10 C9 Fe1 C6 38.9(5) . .
C8 C9 Fe1 C5 160.1(2) . .
C10 C9 Fe1 C5 -79.9(4) . .
C8 C9 Fe1 C10 -120.0(5) . .
C8 C9 Fe1 C3 43.0(7) . .
C10 C9 Fe1 C3 163.1(6) . .
C8 C9 Fe1 C7 -36.1(3) . .
C10 C9 Fe1 C7 83.9(4) . .
C8 C9 Fe1 C2 75.2(3) . .
C10 C9 Fe1 C2 -164.8(4) . .
C10 C9 Fe1 C8 120.0(5) . .
C8 C9 Fe1 C4 -166.5(3) . .
C10 C9 Fe1 C4 -46.5(6) . .
C8 C7 Fe1 C1 -44.5(6) . .
C6 C7 Fe1 C1 -161.7(4) . .
C8 C7 Fe1 C6 117.3(5) . .
C8 C7 Fe1 C5 152.4(6) . .
C6 C7 Fe1 C5 35.1(10) . .
C8 C7 Fe1 C10 79.7(3) . .
C6 C7 Fe1 C10 -37.6(4) . .
C8 C7 Fe1 C3 -127.3(3) . .
C6 C7 Fe1 C3 115.4(4) . .
C8 C7 Fe1 C9 36.0(3) . .
C6 C7 Fe1 C9 -81.3(4) . .
C8 C7 Fe1 C2 -83.1(3) . .
C6 C7 Fe1 C2 159.6(4) . .
C6 C7 Fe1 C8 -117.3(5) . .
C8 C7 Fe1 C4 -168.7(2) . .
C6 C7 Fe1 C4 74.0(5) . .
C3 C2 Fe1 C1 119.0(2) . .
P1 C2 Fe1 C1 -113.7(2) . .
C3 C2 Fe1 C6 -51.5(5) . .
C1 C2 Fe1 C6 -170.5(5) . .
P1 C2 Fe1 C6 75.8(5) . .
C3 C2 Fe1 C5 80.7(2) . .
C1 C2 Fe1 C5 -38.40(17) . .
P1 C2 Fe1 C5 -152.1(2) . .
C3 C2 Fe1 C10 158.9(6) . .
C1 C2 Fe1 C10 39.9(6) . .
P1 C2 Fe1 C10 -73.8(6) . .
C1 C2 Fe1 C3 -119.0(2) . .
P1 C2 Fe1 C3 127.2(3) . .
C3 C2 Fe1 C9 -167.2(2) . .
C1 C2 Fe1 C9 73.8(2) . .
P1 C2 Fe1 C9 -39.9(3) . .
C3 C2 Fe1 C7 -85.6(3) . .
C1 C2 Fe1 C7 155.4(2) . .
P1 C2 Fe1 C7 41.7(3) . .
C3 C2 Fe1 C8 -127.1(2) . .
C1 C2 Fe1 C8 113.88(19) . .
P1 C2 Fe1 C8 0.2(2) . .
C3 C2 Fe1 C4 36.9(2) . .
C1 C2 Fe1 C4 -82.1(2) . .
P1 C2 Fe1 C4 164.2(2) . .
C9 C8 Fe1 C1 -79.8(3) . .
C7 C8 Fe1 C1 159.1(3) . .
C9 C8 Fe1 C6 81.5(4) . .
C7 C8 Fe1 C6 -39.6(5) . .
C9 C8 Fe1 C5 -42.4(4) . .
C7 C8 Fe1 C5 -163.5(4) . .
C9 C8 Fe1 C10 37.4(3) . .
C7 C8 Fe1 C10 -83.7(4) . .
C9 C8 Fe1 C3 -166.2(2) . .
C7 C8 Fe1 C3 72.8(4) . .
C7 C8 Fe1 C9 -121.1(4) . .
C9 C8 Fe1 C7 121.1(4) . .
C9 C8 Fe1 C2 -124.1(3) . .
C7 C8 Fe1 C2 114.8(4) . .
C9 C8 Fe1 C4 157.2(5) . .
C7 C8 Fe1 C4 36.2(7) . .
C3 C4 Fe1 C1 -82.4(2) . .
C5 C4 Fe1 C1 38.09(19) . .
C3 C4 Fe1 C6 116.5(4) . .
C5 C4 Fe1 C6 -122.9(4) . .
C3 C4 Fe1 C5 -120.5(3) . .
C3 C4 Fe1 C10 159.5(3) . .
C5 C4 Fe1 C10 -80.0(3) . .
C5 C4 Fe1 C3 120.5(3) . .
C3 C4 Fe1 C9 -167.9(4) . .
C5 C4 Fe1 C9 -47.4(4) . .
C3 C4 Fe1 C7 74.6(3) . .
C5 C4 Fe1 C7 -164.9(3) . .
C3 C4 Fe1 C2 -37.80(19) . .
C5 C4 Fe1 C2 82.7(2) . .
C3 C4 Fe1 C8 46.4(6) . .
C5 C4 Fe1 C8 166.9(5) . .
C3 C2 P1 C17 30.9(3) . .
C1 C2 P1 C17 -147.1(2) . .
Fe1 C2 P1 C17 -62.39(19) . .
C3 C2 P1 C11 -77.1(3) . .
C1 C2 P1 C11 104.9(2) . .
Fe1 C2 P1 C11 -170.39(16) . .
C3 C2 P1 Cu1 159.7(3) . .
C1 C2 P1 Cu1 -18.2(2) . .
Fe1 C2 P1 Cu1 66.43(17) . .
C22 C17 P1 C2 112.2(3) . .
C18 C17 P1 C2 -65.8(3) . .
C22 C17 P1 C11 -138.8(3) . .
C18 C17 P1 C11 43.2(3) . .
C22 C17 P1 Cu1 -5.2(3) . .
C18 C17 P1 Cu1 176.8(2) . .
C12 C11 P1 C2 23.3(3) . .
C16 C11 P1 C2 -156.8(2) . .
C12 C11 P1 C17 -85.7(3) . .
C16 C11 P1 C17 94.2(2) . .
C12 C11 P1 Cu1 137.9(3) . .
C16 C11 P1 Cu1 -42.2(3) . .
Cl1 Cu1 P1 C2 136.77(9) . .
Cl1 Cu1 P1 C2 -92.87(9) 6 .
S1 Cu1 P1 C2 17.30(9) . .
Cl1 Cu1 P1 C17 -105.77(12) . .
Cl1 Cu1 P1 C17 24.59(12) 6 .
S1 Cu1 P1 C17 134.76(12) . .
Cl1 Cu1 P1 C11 22.06(11) . .
Cl1 Cu1 P1 C11 152.43(10) 6 .
S1 Cu1 P1 C11 -97.40(10) . .
C5 C1 S1 C23 82.3(3) . .
C2 C1 S1 C23 -104.1(3) . .
Fe1 C1 S1 C23 169.35(19) . .
C5 C1 S1 Cu1 -164.7(3) . .
C2 C1 S1 Cu1 8.9(3) . .
Fe1 C1 S1 Cu1 -77.63(15) . .
C25 C23 S1 C1 -66.3(4) . .
C26 C23 S1 C1 59.3(4) . .
C24 C23 S1 C1 176.5(3) . .
C25 C23 S1 Cu1 -168.2(4) . .
C26 C23 S1 Cu1 -42.6(4) . .
C24 C23 S1 Cu1 74.6(4) . .
P1 Cu1 S1 C1 -15.00(10) . .
Cl1 Cu1 S1 C1 -144.83(10) . .
Cl1 Cu1 S1 C1 111.51(10) 6 .
P1 Cu1 S1 C23 92.34(15) . .
Cl1 Cu1 S1 C23 -37.49(15) . .
Cl1 Cu1 S1 C23 -141.15(15) 6 .
